Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9427556/Gau-132188.inp" -scrdir="/scratch/9427556/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 132193. 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 28-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=42-mha-14-ts08-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=-58,75=-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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M008 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.0426 1.38398 -0.24943 1 2.51456 1.75242 0.67034 1 1.37013 2.16452 -0.62574 1 2.82286 1.2237 -1.0013 6 1.27552 0.07795 0.00309 6 0.05772 0.30873 0.95631 1 -0.09372 -0.53843 1.63232 1 0.17692 1.21219 1.56487 6 -1.16253 0.42333 0.0193 1 -0.48601 0.27982 -1.04297 6 -2.00113 1.68022 0.03756 1 -1.36676 2.55151 -0.15266 1 -2.47432 1.8091 1.02074 1 -2.78669 1.64287 -0.72313 6 2.21578 -1.02447 0.50461 1 1.66876 -1.95892 0.66877 1 2.68171 -0.72588 1.45193 1 3.01183 -1.21124 -0.22429 8 0.69059 -0.36983 -1.23471 8 -2.02722 -0.66573 0.00767 8 -1.29411 -1.91521 -0.04608 1 -0.56107 -1.69397 -0.68253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5355 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5636 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5333 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4404 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0958 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5428 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2675 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5111 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.3906 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4497 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9957 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1975 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5451 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2563 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.7794 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8188 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.137 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3324 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.0375 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.0229 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.6018 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.6837 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.8542 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 111.7219 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 112.0567 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 104.8752 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.0733 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.8588 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 111.2287 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 94.4992 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 119.5643 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 116.0217 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.6098 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 103.6614 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 107.8435 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.7799 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.3281 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 111.2016 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.1671 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8147 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4772 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.8676 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.3149 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.5239 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.3557 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.497 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2007 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 111.1523 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 101.8001 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 65.688 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) -60.6298 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.3199 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -54.7372 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.945 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) 60.2549 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -173.9058 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) 59.7765 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) -58.9136 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -143.3757 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -21.9269 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 98.8604 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -17.9237 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 103.5251 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -135.6875 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 98.9741 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -139.5771 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -18.7897 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -179.1105 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 60.8562 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -58.7627 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.2774 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.7559 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.6253 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -59.7186 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -179.7519 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 60.6293 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -0.7855 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -121.2175 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 106.7956 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -120.4807 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 119.0873 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) -12.8996 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 120.5474 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 0.1154 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -131.8715 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 55.7426 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -63.3732 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 176.2143 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -54.5228 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) -173.6386 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 65.9489 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -168.8211 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 72.0631 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -48.3494 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -44.3001 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) 57.7342 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 178.4806 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) -39.9113 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042596 1.383984 -0.249427 2 1 0 2.514564 1.752417 0.670344 3 1 0 1.370134 2.164522 -0.625743 4 1 0 2.822859 1.223703 -1.001297 5 6 0 1.275518 0.077946 0.003087 6 6 0 0.057717 0.308729 0.956311 7 1 0 -0.093722 -0.538427 1.632320 8 1 0 0.176917 1.212187 1.564871 9 6 0 -1.162525 0.423334 0.019297 10 1 0 -0.486012 0.279817 -1.042968 11 6 0 -2.001132 1.680222 0.037562 12 1 0 -1.366758 2.551507 -0.152657 13 1 0 -2.474318 1.809097 1.020737 14 1 0 -2.786689 1.642867 -0.723127 15 6 0 2.215779 -1.024472 0.504608 16 1 0 1.668756 -1.958922 0.668772 17 1 0 2.681705 -0.725879 1.451929 18 1 0 3.011829 -1.211244 -0.224288 19 8 0 0.690591 -0.369828 -1.234709 20 8 0 -2.027223 -0.665729 0.007665 21 8 0 -1.294107 -1.915210 -0.046080 22 1 0 -0.561074 -1.693970 -0.682528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097486 0.000000 3 H 1.096840 1.777468 0.000000 4 H 1.095358 1.780160 1.771042 0.000000 5 C 1.535548 2.187309 2.181325 2.171592 0.000000 6 C 2.559242 2.863932 2.769350 3.509333 1.563629 7 H 3.435184 3.602294 3.814139 4.306679 2.215657 8 H 2.608055 2.560590 2.670112 3.685968 2.220945 9 C 3.356764 3.963749 3.140410 4.191120 2.462440 10 H 2.871019 3.755988 2.677960 3.441117 2.058633 11 C 4.064709 4.560388 3.469864 4.955656 3.647590 12 H 3.605020 4.047287 2.804308 4.476175 3.622759 13 H 4.711321 5.001493 4.197265 5.700122 4.253677 14 H 4.859363 5.482431 4.190559 5.632061 4.413376 15 C 2.529668 2.797830 3.487476 2.773191 1.533277 16 H 3.486813 3.806498 4.332174 3.774942 2.178670 17 H 2.784707 2.603990 3.793594 3.136736 2.173164 18 H 2.770425 3.135431 3.775199 2.562893 2.174508 19 O 2.423748 3.385266 2.693612 2.672151 1.440410 20 O 4.564082 5.187909 4.466941 5.302005 3.385435 21 O 4.696767 5.335797 4.906975 5.264468 3.252393 22 H 4.054686 4.813252 4.315177 4.479445 2.642503 6 7 8 9 10 6 C 0.000000 7 H 1.094347 0.000000 8 H 1.095806 1.772694 0.000000 9 C 1.542764 2.160826 2.192075 0.000000 10 H 2.072099 2.824992 2.847738 1.267546 0.000000 11 C 2.638930 3.332247 2.701042 1.511080 2.329006 12 H 2.879061 3.788727 2.669572 2.144854 2.594021 13 H 2.943885 3.398844 2.771539 2.154999 3.248220 14 H 3.562454 4.190256 3.768737 2.162490 2.693199 15 C 2.576566 2.615678 3.206830 3.707372 3.375772 16 H 2.796492 2.460195 3.617252 3.756742 3.547539 17 H 2.863802 2.787593 3.169041 4.260426 4.155763 18 H 3.525750 3.680234 4.136524 4.489589 3.889523 19 O 2.379399 2.977151 3.256421 2.373958 1.357644 20 O 2.489271 2.528663 3.287810 1.390646 2.091224 21 O 2.788928 2.480621 3.813094 2.343155 2.542626 22 H 2.660733 2.629110 3.747156 2.310255 2.007831 11 12 13 14 15 11 C 0.000000 12 H 1.094418 0.000000 13 H 1.098702 1.776152 0.000000 14 H 1.094140 1.779682 1.779402 0.000000 15 C 5.031485 5.104331 5.503863 5.800579 0.000000 16 H 5.206714 5.498460 5.611320 5.895868 1.095162 17 H 5.451488 5.450322 5.761649 6.343907 1.097115 18 H 5.793006 5.773686 6.385167 6.482098 1.095385 19 O 3.614796 3.733326 4.455491 4.050202 2.404159 20 O 2.346287 3.288240 2.711268 2.537806 4.287040 21 O 3.665244 4.468579 4.049871 3.917411 3.662782 22 H 3.738645 4.353615 4.339711 4.011171 3.093288 16 17 18 19 20 16 H 0.000000 17 H 1.777581 0.000000 18 H 1.777758 1.776025 0.000000 19 O 2.665571 3.362935 2.667785 0.000000 20 O 3.971105 4.925801 5.073799 3.002926 0.000000 21 O 3.048193 4.411986 4.366739 2.782098 1.449673 22 H 2.620754 4.001090 3.634370 1.903923 1.919177 21 22 21 O 0.000000 22 H 0.995666 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.042596 1.383984 -0.249427 2 1 0 2.514564 1.752417 0.670344 3 1 0 1.370134 2.164522 -0.625743 4 1 0 2.822859 1.223703 -1.001297 5 6 0 1.275518 0.077946 0.003087 6 6 0 0.057717 0.308729 0.956311 7 1 0 -0.093722 -0.538427 1.632320 8 1 0 0.176917 1.212187 1.564871 9 6 0 -1.162525 0.423334 0.019297 10 1 0 -0.486012 0.279817 -1.042968 11 6 0 -2.001132 1.680222 0.037562 12 1 0 -1.366758 2.551507 -0.152657 13 1 0 -2.474318 1.809097 1.020737 14 1 0 -2.786689 1.642867 -0.723127 15 6 0 2.215779 -1.024472 0.504608 16 1 0 1.668756 -1.958922 0.668772 17 1 0 2.681705 -0.725879 1.451929 18 1 0 3.011829 -1.211244 -0.224288 19 8 0 0.690591 -0.369828 -1.234709 20 8 0 -2.027223 -0.665729 0.007665 21 8 0 -1.294107 -1.915210 -0.046080 22 1 0 -0.561074 -1.693970 -0.682528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2516785 1.2727976 0.9762812 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.1426561862 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. Nuclear repulsion after empirical dispersion term = 514.1279159536 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.07D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UwB97XD) = -461.990167115 A.U. after 20 cycles NFock= 20 Conv=0.95D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13585001D+03 **** Warning!!: The largest beta MO coefficient is 0.13627444D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.80D-01 1.48D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-02 2.20D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.10D-04 3.05D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.01D-06 3.51D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.51D-08 4.76D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-09 3.76D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-11 2.78D-07. 52 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-13 2.28D-08. 20 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.39D-14 6.77D-09. 15 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 6.08D-15 6.10D-09. 15 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-14 6.71D-09. 12 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 6.85D-15 4.82D-09. 12 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.82D-14 6.55D-09. 12 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-14 6.27D-09. 12 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-14 6.47D-09. 11 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 8.12D-15 4.86D-09. 10 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 6.41D-15 3.83D-09. 10 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 9.05D-15 4.24D-09. 10 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.68D-14 5.79D-09. 10 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 1.67D-14 6.04D-09. 10 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 9.68D-15 4.00D-09. 8 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 7.10D-15 3.31D-09. 8 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 1.95D-14 6.64D-09. 8 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 8.86D-15 4.79D-09. 8 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 1.54D-14 5.08D-09. 8 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 2.54D-14 6.92D-09. 8 vectors produced by pass 26 Test12= 7.16D-14 1.45D-09 XBig12= 8.90D-15 4.14D-09. 8 vectors produced by pass 27 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-14 4.72D-09. 8 vectors produced by pass 28 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-14 5.34D-09. 8 vectors produced by pass 29 Test12= 7.16D-14 1.45D-09 XBig12= 2.99D-14 7.65D-09. 8 vectors produced by pass 30 Test12= 7.16D-14 1.45D-09 XBig12= 1.07D-14 4.32D-09. 8 vectors produced by pass 31 Test12= 7.16D-14 1.45D-09 XBig12= 2.13D-14 6.73D-09. 8 vectors produced by pass 32 Test12= 7.16D-14 1.45D-09 XBig12= 1.62D-14 4.64D-09. 2 vectors produced by pass 33 Test12= 7.16D-14 1.45D-09 XBig12= 4.56D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 750 with 69 vectors. 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: Alpha Orbitals: 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) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.34587 -19.31240 -19.26581 -10.38156 -10.35465 Alpha occ. eigenvalues -- -10.30595 -10.30341 -10.28288 -10.28109 -1.24632 Alpha occ. eigenvalues -- -1.11068 -1.03642 -0.89670 -0.87051 -0.81271 Alpha occ. eigenvalues -- -0.79505 -0.71685 -0.64730 -0.63883 -0.60377 Alpha occ. eigenvalues -- -0.57872 -0.54585 -0.53793 -0.53354 -0.52181 Alpha occ. eigenvalues -- -0.50528 -0.49437 -0.48636 -0.46905 -0.46009 Alpha occ. eigenvalues -- -0.45519 -0.44116 -0.43864 -0.40920 -0.38342 Alpha occ. eigenvalues -- -0.36341 -0.32225 Alpha virt. eigenvalues -- 0.02690 0.03351 0.03801 0.04113 0.05300 Alpha virt. eigenvalues -- 0.05393 0.05566 0.05981 0.06336 0.07587 Alpha virt. eigenvalues -- 0.07750 0.07857 0.08533 0.08742 0.10066 Alpha virt. eigenvalues -- 0.10966 0.11233 0.11603 0.11952 0.12137 Alpha virt. eigenvalues -- 0.12490 0.13371 0.13734 0.13856 0.14165 Alpha virt. eigenvalues -- 0.14268 0.14780 0.15175 0.15596 0.16156 Alpha virt. eigenvalues -- 0.16947 0.17417 0.17506 0.18033 0.18651 Alpha virt. eigenvalues -- 0.19030 0.19729 0.20221 0.20599 0.21298 Alpha virt. eigenvalues -- 0.21554 0.22149 0.23117 0.23334 0.23568 Alpha virt. eigenvalues -- 0.23942 0.24455 0.25322 0.25659 0.26036 Alpha virt. eigenvalues -- 0.26843 0.27443 0.27915 0.28273 0.28575 Alpha virt. eigenvalues -- 0.29470 0.29645 0.29828 0.31008 0.31409 Alpha virt. eigenvalues -- 0.31698 0.31983 0.32321 0.32600 0.33539 Alpha virt. eigenvalues -- 0.33852 0.34154 0.34500 0.35212 0.35715 Alpha virt. eigenvalues -- 0.35829 0.36430 0.36748 0.37097 0.37876 Alpha virt. eigenvalues -- 0.38021 0.38716 0.39068 0.39713 0.39973 Alpha virt. eigenvalues -- 0.40189 0.40788 0.41136 0.41515 0.42031 Alpha virt. eigenvalues -- 0.42187 0.42427 0.42953 0.43383 0.43742 Alpha virt. eigenvalues -- 0.44571 0.44854 0.45614 0.46217 0.46801 Alpha virt. eigenvalues -- 0.46889 0.47238 0.47862 0.48228 0.48388 Alpha virt. eigenvalues -- 0.49189 0.49548 0.50076 0.50298 0.50757 Alpha virt. eigenvalues -- 0.51646 0.52177 0.52679 0.53310 0.53563 Alpha virt. eigenvalues -- 0.54500 0.54749 0.54873 0.55152 0.55763 Alpha virt. eigenvalues -- 0.56896 0.56985 0.57911 0.58245 0.58392 Alpha virt. eigenvalues -- 0.59403 0.60015 0.60338 0.60598 0.61331 Alpha virt. eigenvalues -- 0.62131 0.62729 0.63360 0.64477 0.64660 Alpha virt. eigenvalues -- 0.64836 0.65682 0.66517 0.67113 0.67692 Alpha virt. eigenvalues -- 0.67923 0.68787 0.69726 0.70224 0.70798 Alpha virt. eigenvalues -- 0.72688 0.72911 0.73060 0.73818 0.74575 Alpha virt. eigenvalues -- 0.75746 0.76445 0.76504 0.76858 0.78316 Alpha virt. eigenvalues -- 0.78419 0.79152 0.80148 0.80523 0.81414 Alpha virt. eigenvalues -- 0.81776 0.82663 0.82931 0.83437 0.84387 Alpha virt. eigenvalues -- 0.84920 0.85272 0.85603 0.85959 0.86681 Alpha virt. eigenvalues -- 0.86944 0.87561 0.88408 0.88903 0.89523 Alpha virt. eigenvalues -- 0.90198 0.90512 0.90905 0.91660 0.92151 Alpha virt. eigenvalues -- 0.92875 0.93634 0.94053 0.94490 0.94798 Alpha virt. eigenvalues -- 0.95415 0.96589 0.96701 0.97583 0.98175 Alpha virt. eigenvalues -- 0.98479 0.98747 0.99351 1.00030 1.00446 Alpha virt. eigenvalues -- 1.01668 1.02907 1.03648 1.03953 1.05203 Alpha virt. eigenvalues -- 1.05863 1.06314 1.07006 1.07338 1.07911 Alpha virt. eigenvalues -- 1.08669 1.09004 1.09775 1.11006 1.11362 Alpha virt. eigenvalues -- 1.12072 1.12246 1.12864 1.13504 1.14465 Alpha virt. eigenvalues -- 1.15363 1.15779 1.16165 1.16811 1.17298 Alpha virt. eigenvalues -- 1.18084 1.18432 1.19240 1.20137 1.20605 Alpha virt. eigenvalues -- 1.21315 1.22215 1.22885 1.23153 1.24005 Alpha virt. eigenvalues -- 1.24762 1.24966 1.26231 1.26909 1.27872 Alpha virt. eigenvalues -- 1.28333 1.28776 1.30616 1.31881 1.32797 Alpha virt. eigenvalues -- 1.33005 1.33791 1.35220 1.35733 1.36236 Alpha virt. eigenvalues -- 1.37603 1.38093 1.38273 1.38978 1.39355 Alpha virt. eigenvalues -- 1.39997 1.40720 1.41381 1.41783 1.42761 Alpha virt. eigenvalues -- 1.43816 1.44702 1.45109 1.45522 1.46308 Alpha virt. eigenvalues -- 1.47605 1.48077 1.48356 1.49304 1.50334 Alpha virt. eigenvalues -- 1.50508 1.52209 1.52768 1.53490 1.54092 Alpha virt. eigenvalues -- 1.54606 1.54687 1.55990 1.56356 1.56680 Alpha virt. eigenvalues -- 1.57224 1.58457 1.58642 1.58822 1.58987 Alpha virt. eigenvalues -- 1.59956 1.61067 1.61941 1.62478 1.62933 Alpha virt. eigenvalues -- 1.63757 1.64541 1.64963 1.65451 1.65806 Alpha virt. eigenvalues -- 1.66031 1.67039 1.67304 1.68416 1.68996 Alpha virt. eigenvalues -- 1.70139 1.70768 1.71301 1.71560 1.72668 Alpha virt. eigenvalues -- 1.73264 1.73880 1.74437 1.74892 1.76511 Alpha virt. eigenvalues -- 1.77411 1.78139 1.78837 1.79926 1.79977 Alpha virt. eigenvalues -- 1.80623 1.82573 1.83294 1.83845 1.84519 Alpha virt. eigenvalues -- 1.85686 1.86081 1.86841 1.87005 1.88243 Alpha virt. eigenvalues -- 1.89039 1.89908 1.90751 1.91977 1.92729 Alpha virt. eigenvalues -- 1.94139 1.95760 1.96664 1.97274 1.97916 Alpha virt. eigenvalues -- 1.99205 1.99757 2.00837 2.01320 2.02737 Alpha virt. eigenvalues -- 2.03100 2.03432 2.04109 2.05643 2.06369 Alpha virt. eigenvalues -- 2.06818 2.07532 2.07738 2.10369 2.10853 Alpha virt. eigenvalues -- 2.11785 2.12615 2.13559 2.14133 2.15426 Alpha virt. eigenvalues -- 2.15866 2.17262 2.18002 2.19063 2.20136 Alpha virt. eigenvalues -- 2.21320 2.22653 2.22846 2.23555 2.24634 Alpha virt. eigenvalues -- 2.25240 2.27082 2.28960 2.28994 2.30742 Alpha virt. eigenvalues -- 2.32367 2.33191 2.34294 2.35474 2.36721 Alpha virt. eigenvalues -- 2.38930 2.39056 2.40554 2.41915 2.42924 Alpha virt. eigenvalues -- 2.45516 2.47479 2.48397 2.49069 2.50647 Alpha virt. eigenvalues -- 2.52766 2.53987 2.54740 2.57144 2.60150 Alpha virt. eigenvalues -- 2.61158 2.62429 2.64201 2.66305 2.68873 Alpha virt. eigenvalues -- 2.69980 2.71640 2.72159 2.73945 2.76608 Alpha virt. eigenvalues -- 2.77090 2.79472 2.83091 2.83493 2.85340 Alpha virt. eigenvalues -- 2.86534 2.88419 2.91423 2.93226 2.94908 Alpha virt. eigenvalues -- 2.96306 2.98899 2.99512 3.01006 3.01895 Alpha virt. eigenvalues -- 3.04514 3.05727 3.08561 3.10753 3.12554 Alpha virt. eigenvalues -- 3.13992 3.16381 3.16578 3.19078 3.20117 Alpha virt. eigenvalues -- 3.22187 3.25059 3.25783 3.27156 3.30920 Alpha virt. eigenvalues -- 3.31325 3.34090 3.34308 3.35713 3.36583 Alpha virt. eigenvalues -- 3.37386 3.39615 3.39934 3.41399 3.43230 Alpha virt. eigenvalues -- 3.44006 3.44043 3.45300 3.47807 3.49214 Alpha virt. eigenvalues -- 3.49399 3.50573 3.51834 3.52027 3.52835 Alpha virt. eigenvalues -- 3.54049 3.54831 3.55969 3.56140 3.57452 Alpha virt. eigenvalues -- 3.58024 3.59029 3.59897 3.62408 3.63046 Alpha virt. eigenvalues -- 3.65004 3.66400 3.67241 3.68600 3.69451 Alpha virt. eigenvalues -- 3.70321 3.70695 3.72919 3.73291 3.74233 Alpha virt. eigenvalues -- 3.75152 3.75813 3.78240 3.79466 3.80332 Alpha virt. eigenvalues -- 3.81697 3.82004 3.83196 3.84126 3.85396 Alpha virt. eigenvalues -- 3.86281 3.87202 3.88210 3.88664 3.92439 Alpha virt. eigenvalues -- 3.92679 3.92907 3.94277 3.95382 3.96458 Alpha virt. eigenvalues -- 3.97795 3.98211 3.99764 4.00693 4.01474 Alpha virt. eigenvalues -- 4.02952 4.03373 4.04929 4.05926 4.07087 Alpha virt. eigenvalues -- 4.07882 4.08418 4.09926 4.10060 4.11403 Alpha virt. eigenvalues -- 4.12880 4.15804 4.16258 4.18200 4.19188 Alpha virt. eigenvalues -- 4.19835 4.22729 4.24465 4.25342 4.26700 Alpha virt. eigenvalues -- 4.27505 4.28129 4.30802 4.32022 4.33460 Alpha virt. eigenvalues -- 4.34388 4.34837 4.37148 4.40005 4.40457 Alpha virt. eigenvalues -- 4.41103 4.43184 4.45504 4.46727 4.47609 Alpha virt. eigenvalues -- 4.49523 4.49817 4.50974 4.51384 4.53879 Alpha virt. eigenvalues -- 4.55027 4.56372 4.57173 4.58323 4.59642 Alpha virt. eigenvalues -- 4.61716 4.63397 4.63957 4.65055 4.65625 Alpha virt. eigenvalues -- 4.67195 4.68134 4.68338 4.69886 4.71381 Alpha virt. eigenvalues -- 4.72654 4.75845 4.77333 4.77749 4.78994 Alpha virt. eigenvalues -- 4.80117 4.81699 4.83355 4.85325 4.86743 Alpha virt. eigenvalues -- 4.88826 4.89063 4.90254 4.91732 4.93994 Alpha virt. eigenvalues -- 4.95359 4.97923 4.98366 4.99064 5.00089 Alpha virt. eigenvalues -- 5.00542 5.02116 5.03349 5.05321 5.06150 Alpha virt. eigenvalues -- 5.06484 5.09987 5.11323 5.12265 5.14801 Alpha virt. eigenvalues -- 5.15684 5.16032 5.17464 5.17737 5.19524 Alpha virt. eigenvalues -- 5.20743 5.21817 5.23781 5.25160 5.27020 Alpha virt. eigenvalues -- 5.29215 5.30917 5.31954 5.33418 5.36093 Alpha virt. eigenvalues -- 5.38582 5.39910 5.40942 5.43199 5.43844 Alpha virt. eigenvalues -- 5.44872 5.46274 5.47805 5.48286 5.49121 Alpha virt. eigenvalues -- 5.53220 5.53684 5.56823 5.60170 5.60758 Alpha virt. eigenvalues -- 5.64182 5.66802 5.70946 5.75711 5.77905 Alpha virt. eigenvalues -- 5.79454 5.81433 5.85135 5.86140 5.89658 Alpha virt. eigenvalues -- 5.90150 5.92017 5.93228 5.94696 5.97718 Alpha virt. eigenvalues -- 6.00843 6.07038 6.08267 6.10199 6.13056 Alpha virt. eigenvalues -- 6.14909 6.21023 6.29272 6.31800 6.39013 Alpha virt. eigenvalues -- 6.43971 6.51972 6.55153 6.55798 6.56694 Alpha virt. eigenvalues -- 6.58787 6.60909 6.63179 6.66269 6.66986 Alpha virt. eigenvalues -- 6.71031 6.72907 6.73048 6.75493 6.77393 Alpha virt. eigenvalues -- 6.82000 6.82522 6.86775 6.91651 6.94324 Alpha virt. eigenvalues -- 6.97907 6.99013 7.02842 7.03564 7.08211 Alpha virt. eigenvalues -- 7.11752 7.14195 7.17249 7.23164 7.29686 Alpha virt. eigenvalues -- 7.30846 7.39519 7.48086 7.53546 7.54654 Alpha virt. eigenvalues -- 7.59815 7.67746 7.68327 7.91330 8.02627 Alpha virt. eigenvalues -- 8.13531 8.44458 15.16071 15.60729 16.01494 Alpha virt. eigenvalues -- 17.01950 17.58731 17.75964 18.79999 19.10986 Alpha virt. eigenvalues -- 19.53453 Beta occ. eigenvalues -- -19.34221 -19.31215 -19.25342 -10.37597 -10.35493 Beta occ. eigenvalues -- -10.30600 -10.30317 -10.28254 -10.28111 -1.24046 Beta occ. eigenvalues -- -1.08221 -1.03120 -0.88753 -0.86430 -0.81026 Beta occ. eigenvalues -- -0.79448 -0.70643 -0.64169 -0.61924 -0.59146 Beta occ. eigenvalues -- -0.57490 -0.54151 -0.53233 -0.52520 -0.51848 Beta occ. eigenvalues -- -0.50051 -0.48921 -0.48286 -0.45961 -0.45425 Beta occ. eigenvalues -- -0.44955 -0.43798 -0.42491 -0.39705 -0.35507 Beta occ. eigenvalues -- -0.35172 Beta virt. eigenvalues -- -0.06306 0.02787 0.03434 0.03881 0.04163 Beta virt. eigenvalues -- 0.05412 0.05470 0.05605 0.06041 0.06388 Beta virt. eigenvalues -- 0.07736 0.07847 0.07924 0.08677 0.08761 Beta virt. eigenvalues -- 0.10184 0.11051 0.11322 0.11677 0.12003 Beta virt. eigenvalues -- 0.12198 0.12538 0.13430 0.13832 0.13953 Beta virt. eigenvalues -- 0.14204 0.14419 0.14853 0.15321 0.15653 Beta virt. eigenvalues -- 0.16237 0.17053 0.17483 0.17559 0.18077 Beta virt. eigenvalues -- 0.18741 0.19211 0.19819 0.20327 0.20816 Beta virt. eigenvalues -- 0.21602 0.21718 0.22331 0.23243 0.23460 Beta virt. eigenvalues -- 0.23646 0.24069 0.24659 0.25421 0.25923 Beta virt. eigenvalues -- 0.26127 0.26959 0.27539 0.27970 0.28647 Beta virt. eigenvalues -- 0.28993 0.29612 0.29733 0.29892 0.31200 Beta virt. eigenvalues -- 0.31472 0.31764 0.32130 0.32433 0.32663 Beta virt. eigenvalues -- 0.33641 0.33983 0.34233 0.34722 0.35359 Beta virt. eigenvalues -- 0.35882 0.35974 0.36598 0.36905 0.37167 Beta virt. eigenvalues -- 0.37993 0.38158 0.38815 0.39185 0.39828 Beta virt. eigenvalues -- 0.40056 0.40325 0.40880 0.41259 0.41613 Beta virt. eigenvalues -- 0.42159 0.42289 0.42587 0.43207 0.43500 Beta virt. eigenvalues -- 0.43885 0.44669 0.44958 0.45754 0.46426 Beta virt. eigenvalues -- 0.46871 0.47077 0.47374 0.48044 0.48326 Beta virt. eigenvalues -- 0.48458 0.49277 0.49613 0.50123 0.50354 Beta virt. eigenvalues -- 0.50820 0.51728 0.52240 0.52826 0.53372 Beta virt. eigenvalues -- 0.53650 0.54606 0.54824 0.54940 0.55295 Beta virt. eigenvalues -- 0.55807 0.57035 0.57127 0.58015 0.58319 Beta virt. eigenvalues -- 0.58495 0.59514 0.60116 0.60436 0.60716 Beta virt. eigenvalues -- 0.61493 0.62198 0.62810 0.63439 0.64620 Beta virt. eigenvalues -- 0.64714 0.65050 0.65855 0.66607 0.67182 Beta virt. eigenvalues -- 0.67784 0.67970 0.68867 0.69818 0.70286 Beta virt. eigenvalues -- 0.70890 0.72782 0.73018 0.73219 0.73897 Beta virt. eigenvalues -- 0.74631 0.75891 0.76492 0.76578 0.76975 Beta virt. eigenvalues -- 0.78380 0.78518 0.79192 0.80250 0.80620 Beta virt. eigenvalues -- 0.81465 0.81825 0.82731 0.82971 0.83487 Beta virt. eigenvalues -- 0.84467 0.84993 0.85361 0.85667 0.86034 Beta virt. eigenvalues -- 0.86755 0.87014 0.87606 0.88487 0.88960 Beta virt. eigenvalues -- 0.89556 0.90250 0.90581 0.90978 0.91753 Beta virt. eigenvalues -- 0.92225 0.92922 0.93786 0.94075 0.94558 Beta virt. eigenvalues -- 0.94942 0.95528 0.96682 0.96745 0.97654 Beta virt. eigenvalues -- 0.98269 0.98577 0.98808 0.99409 1.00110 Beta virt. eigenvalues -- 1.00504 1.01737 1.02979 1.03702 1.04062 Beta virt. eigenvalues -- 1.05316 1.06012 1.06376 1.07127 1.07422 Beta virt. eigenvalues -- 1.07968 1.08757 1.09086 1.09872 1.11142 Beta virt. eigenvalues -- 1.11421 1.12130 1.12374 1.13009 1.13538 Beta virt. eigenvalues -- 1.14568 1.15444 1.15879 1.16237 1.16866 Beta virt. eigenvalues -- 1.17327 1.18195 1.18509 1.19323 1.20181 Beta virt. eigenvalues -- 1.20656 1.21441 1.22261 1.23024 1.23208 Beta virt. eigenvalues -- 1.24114 1.24834 1.25067 1.26247 1.26968 Beta virt. eigenvalues -- 1.27935 1.28379 1.28880 1.30675 1.32008 Beta virt. eigenvalues -- 1.32877 1.33041 1.33841 1.35325 1.35850 Beta virt. eigenvalues -- 1.36338 1.37655 1.38146 1.38406 1.39037 Beta virt. eigenvalues -- 1.39422 1.40075 1.40850 1.41468 1.41940 Beta virt. eigenvalues -- 1.42845 1.43904 1.44813 1.45217 1.45637 Beta virt. eigenvalues -- 1.46469 1.47697 1.48195 1.48535 1.49459 Beta virt. eigenvalues -- 1.50441 1.50592 1.52341 1.52843 1.53545 Beta virt. eigenvalues -- 1.54179 1.54696 1.54744 1.56028 1.56413 Beta virt. eigenvalues -- 1.56784 1.57320 1.58515 1.58743 1.58906 Beta virt. eigenvalues -- 1.59127 1.60036 1.61129 1.62015 1.62645 Beta virt. eigenvalues -- 1.63007 1.63846 1.64604 1.65104 1.65591 Beta virt. eigenvalues -- 1.65895 1.66124 1.67103 1.67363 1.68491 Beta virt. eigenvalues -- 1.69043 1.70370 1.70863 1.71374 1.71671 Beta virt. eigenvalues -- 1.72742 1.73449 1.74010 1.74520 1.75062 Beta virt. eigenvalues -- 1.76629 1.77548 1.78311 1.79027 1.80022 Beta virt. eigenvalues -- 1.80101 1.80700 1.82823 1.83459 1.83994 Beta virt. eigenvalues -- 1.84613 1.85872 1.86189 1.86938 1.87097 Beta virt. eigenvalues -- 1.88383 1.89194 1.89989 1.90859 1.92089 Beta virt. eigenvalues -- 1.92941 1.94301 1.95890 1.96787 1.97441 Beta virt. eigenvalues -- 1.98048 1.99415 1.99910 2.01052 2.01457 Beta virt. eigenvalues -- 2.02877 2.03267 2.03566 2.04277 2.05852 Beta virt. eigenvalues -- 2.06458 2.06928 2.07647 2.07855 2.10582 Beta virt. eigenvalues -- 2.10972 2.11927 2.12875 2.13641 2.14251 Beta virt. eigenvalues -- 2.15592 2.16179 2.17493 2.18119 2.19142 Beta virt. eigenvalues -- 2.20360 2.21418 2.22756 2.23014 2.23646 Beta virt. eigenvalues -- 2.24767 2.25309 2.27290 2.29093 2.29199 Beta virt. eigenvalues -- 2.31091 2.32558 2.33451 2.34388 2.35623 Beta virt. eigenvalues -- 2.36920 2.39124 2.39204 2.40811 2.42137 Beta virt. eigenvalues -- 2.43078 2.45701 2.47817 2.48617 2.49446 Beta virt. eigenvalues -- 2.50879 2.53090 2.54228 2.54960 2.57433 Beta virt. eigenvalues -- 2.60418 2.61479 2.62635 2.64564 2.66597 Beta virt. eigenvalues -- 2.69265 2.70274 2.71933 2.72518 2.74250 Beta virt. eigenvalues -- 2.76855 2.77510 2.79944 2.83432 2.83886 Beta virt. eigenvalues -- 2.85703 2.87005 2.88995 2.91990 2.93610 Beta virt. eigenvalues -- 2.95273 2.96819 2.99134 2.99745 3.01358 Beta virt. eigenvalues -- 3.02209 3.04691 3.06107 3.09124 3.11047 Beta virt. eigenvalues -- 3.12932 3.14237 3.16648 3.16744 3.19292 Beta virt. eigenvalues -- 3.20372 3.22405 3.25370 3.25939 3.27379 Beta virt. eigenvalues -- 3.31121 3.31634 3.34327 3.34497 3.35848 Beta virt. eigenvalues -- 3.36795 3.37706 3.39886 3.40154 3.41630 Beta virt. eigenvalues -- 3.43618 3.44189 3.44215 3.45576 3.47907 Beta virt. eigenvalues -- 3.49455 3.49525 3.50816 3.52053 3.52150 Beta virt. eigenvalues -- 3.52967 3.54348 3.54926 3.56142 3.56296 Beta virt. eigenvalues -- 3.57639 3.58359 3.59196 3.60108 3.62580 Beta virt. eigenvalues -- 3.63204 3.65092 3.66549 3.67460 3.68781 Beta virt. eigenvalues -- 3.69720 3.70446 3.70864 3.73036 3.73653 Beta virt. eigenvalues -- 3.74384 3.75276 3.76162 3.78649 3.79717 Beta virt. eigenvalues -- 3.80555 3.81975 3.82194 3.83518 3.84325 Beta virt. eigenvalues -- 3.85596 3.86469 3.87376 3.88399 3.88873 Beta virt. eigenvalues -- 3.92642 3.92837 3.93069 3.94533 3.95715 Beta virt. eigenvalues -- 3.96727 3.98181 3.98461 3.99918 4.01091 Beta virt. eigenvalues -- 4.01747 4.03192 4.03556 4.05140 4.06319 Beta virt. eigenvalues -- 4.07199 4.08083 4.08654 4.10119 4.10356 Beta virt. eigenvalues -- 4.11638 4.13127 4.15901 4.16501 4.18468 Beta virt. eigenvalues -- 4.19360 4.20103 4.22870 4.24760 4.25575 Beta virt. eigenvalues -- 4.26952 4.27854 4.28455 4.31074 4.32246 Beta virt. eigenvalues -- 4.33671 4.34895 4.35148 4.37392 4.40440 Beta virt. eigenvalues -- 4.40774 4.41278 4.43387 4.45727 4.46833 Beta virt. eigenvalues -- 4.47805 4.49703 4.50043 4.51316 4.51577 Beta virt. eigenvalues -- 4.54131 4.55275 4.56588 4.57299 4.58483 Beta virt. eigenvalues -- 4.59820 4.61867 4.63482 4.64311 4.65304 Beta virt. eigenvalues -- 4.65732 4.67338 4.68240 4.68487 4.70063 Beta virt. eigenvalues -- 4.71719 4.72872 4.76032 4.77584 4.77874 Beta virt. eigenvalues -- 4.79227 4.80250 4.81958 4.83618 4.85597 Beta virt. eigenvalues -- 4.86990 4.89015 4.89252 4.90290 4.91897 Beta virt. eigenvalues -- 4.94242 4.95598 4.98162 4.98592 4.99445 Beta virt. eigenvalues -- 5.00224 5.00887 5.02239 5.03547 5.05532 Beta virt. eigenvalues -- 5.06304 5.06666 5.10090 5.11513 5.12445 Beta virt. eigenvalues -- 5.14882 5.15763 5.16191 5.17619 5.17921 Beta virt. eigenvalues -- 5.19641 5.20916 5.21938 5.23989 5.25318 Beta virt. eigenvalues -- 5.27155 5.29371 5.31089 5.32093 5.33559 Beta virt. eigenvalues -- 5.36177 5.38677 5.40038 5.41073 5.43454 Beta virt. eigenvalues -- 5.44095 5.45117 5.46473 5.48014 5.48352 Beta virt. eigenvalues -- 5.49341 5.53401 5.53789 5.56947 5.60273 Beta virt. eigenvalues -- 5.60949 5.64303 5.67059 5.71144 5.76036 Beta virt. eigenvalues -- 5.78134 5.79666 5.81699 5.85204 5.86385 Beta virt. eigenvalues -- 5.89809 5.90254 5.92180 5.93318 5.94782 Beta virt. eigenvalues -- 5.98812 6.00913 6.07509 6.08484 6.10733 Beta virt. eigenvalues -- 6.13406 6.15146 6.21953 6.29706 6.32349 Beta virt. eigenvalues -- 6.39811 6.44218 6.52150 6.55267 6.55882 Beta virt. eigenvalues -- 6.56948 6.59058 6.61037 6.63348 6.66764 Beta virt. eigenvalues -- 6.67509 6.71334 6.73720 6.74037 6.76710 Beta virt. eigenvalues -- 6.78219 6.83455 6.83714 6.88027 6.92347 Beta virt. eigenvalues -- 6.95116 6.98800 6.99621 7.03481 7.04948 Beta virt. eigenvalues -- 7.09206 7.12487 7.15625 7.18642 7.26313 Beta virt. eigenvalues -- 7.30298 7.32814 7.40524 7.49525 7.54498 Beta virt. eigenvalues -- 7.55604 7.61130 7.68965 7.70683 7.91823 Beta virt. eigenvalues -- 8.06602 8.13868 8.44678 15.16306 15.61252 Beta virt. eigenvalues -- 16.02615 17.02498 17.58792 17.76002 18.80124 Beta virt. eigenvalues -- 19.11113 19.53693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.208572 0.472385 0.411549 0.520562 -0.559157 -0.114859 2 H 0.472385 0.383148 -0.019489 0.025913 -0.027588 -0.011473 3 H 0.411549 -0.019489 0.391489 -0.008636 -0.104738 -0.055069 4 H 0.520562 0.025913 -0.008636 0.370046 -0.071903 0.003548 5 C -0.559157 -0.027588 -0.104738 -0.071903 5.754630 -0.147945 6 C -0.114859 -0.011473 -0.055069 0.003548 -0.147945 6.615514 7 H 0.045902 0.007273 -0.001525 0.000864 0.084754 0.392035 8 H -0.019990 -0.021855 0.008977 0.005720 -0.112368 0.286215 9 C -0.075481 0.012835 -0.013585 -0.007075 0.240746 -0.367921 10 H -0.082924 -0.010415 -0.014336 -0.002872 0.051530 0.058436 11 C 0.003025 0.002401 0.001101 0.001530 -0.045026 -0.124986 12 H 0.010115 0.002451 -0.000669 0.000175 0.003059 -0.004947 13 H -0.006798 -0.000507 -0.001458 -0.000028 0.017264 -0.052758 14 H -0.000368 0.000088 0.000918 -0.000296 -0.019480 0.029247 15 C -0.243258 -0.061894 0.037981 -0.050870 -0.669489 0.027254 16 H 0.024439 0.002604 0.003746 -0.000395 -0.081828 -0.044699 17 H -0.037129 -0.007159 0.001427 -0.007797 -0.027680 -0.014410 18 H -0.055056 -0.009078 0.003715 -0.013892 -0.069540 0.000017 19 O 0.084166 -0.004217 0.014558 -0.010215 -0.510384 0.137435 20 O 0.005511 -0.000557 0.000988 0.000248 -0.002214 0.188647 21 O -0.000325 0.000090 -0.000175 0.000020 -0.044790 -0.028369 22 H 0.001995 0.000996 -0.000238 0.001063 -0.022478 -0.004242 7 8 9 10 11 12 1 C 0.045902 -0.019990 -0.075481 -0.082924 0.003025 0.010115 2 H 0.007273 -0.021855 0.012835 -0.010415 0.002401 0.002451 3 H -0.001525 0.008977 -0.013585 -0.014336 0.001101 -0.000669 4 H 0.000864 0.005720 -0.007075 -0.002872 0.001530 0.000175 5 C 0.084754 -0.112368 0.240746 0.051530 -0.045026 0.003059 6 C 0.392035 0.286215 -0.367921 0.058436 -0.124986 -0.004947 7 H 0.737164 -0.269849 -0.056581 -0.028854 -0.008281 0.014421 8 H -0.269849 0.907913 -0.111235 -0.011923 -0.047219 -0.031460 9 C -0.056581 -0.111235 6.643013 0.203940 -0.630040 -0.059660 10 H -0.028854 -0.011923 0.203940 0.731526 -0.125400 -0.018213 11 C -0.008281 -0.047219 -0.630040 -0.125400 6.758016 0.402664 12 H 0.014421 -0.031460 -0.059660 -0.018213 0.402664 0.422728 13 H -0.012403 -0.004474 0.013531 0.015165 0.407006 -0.043745 14 H -0.003803 0.007079 -0.126583 -0.038833 0.477581 0.005643 15 C -0.095463 0.069356 -0.109092 -0.016231 -0.007538 -0.003467 16 H -0.003040 0.002859 0.005108 -0.016310 -0.001999 -0.000213 17 H -0.014813 0.000674 0.013994 0.005789 0.000335 -0.000293 18 H -0.003289 0.002521 -0.004483 -0.004150 0.000396 -0.000161 19 O -0.008014 0.011361 -0.107259 0.012989 -0.005762 0.004101 20 O 0.006753 0.021840 -0.523470 0.041137 0.003008 -0.002359 21 O -0.071521 0.025997 -0.022268 0.021011 0.002706 0.003531 22 H -0.000207 0.004454 0.033263 -0.036140 0.002739 0.001395 13 14 15 16 17 18 1 C -0.006798 -0.000368 -0.243258 0.024439 -0.037129 -0.055056 2 H -0.000507 0.000088 -0.061894 0.002604 -0.007159 -0.009078 3 H -0.001458 0.000918 0.037981 0.003746 0.001427 0.003715 4 H -0.000028 -0.000296 -0.050870 -0.000395 -0.007797 -0.013892 5 C 0.017264 -0.019480 -0.669489 -0.081828 -0.027680 -0.069540 6 C -0.052758 0.029247 0.027254 -0.044699 -0.014410 0.000017 7 H -0.012403 -0.003803 -0.095463 -0.003040 -0.014813 -0.003289 8 H -0.004474 0.007079 0.069356 0.002859 0.000674 0.002521 9 C 0.013531 -0.126583 -0.109092 0.005108 0.013994 -0.004483 10 H 0.015165 -0.038833 -0.016231 -0.016310 0.005789 -0.004150 11 C 0.407006 0.477581 -0.007538 -0.001999 0.000335 0.000396 12 H -0.043745 0.005643 -0.003467 -0.000213 -0.000293 -0.000161 13 H 0.434636 -0.021615 -0.000235 -0.000264 0.000188 0.000089 14 H -0.021615 0.412672 0.002828 0.000142 0.000119 0.000204 15 C -0.000235 0.002828 7.291953 0.401230 0.428565 0.523744 16 H -0.000264 0.000142 0.401230 0.367855 -0.013870 0.002939 17 H 0.000188 0.000119 0.428565 -0.013870 0.388303 0.007643 18 H 0.000089 0.000204 0.523744 0.002939 0.007643 0.379990 19 O -0.005214 0.001523 0.037700 0.030715 0.003407 -0.010936 20 O -0.018360 0.026076 0.014330 -0.002206 -0.001702 0.000828 21 O -0.004126 -0.004593 0.009119 0.007075 0.002296 0.002091 22 H 0.000118 -0.001711 -0.005125 -0.003013 -0.002036 -0.001509 19 20 21 22 1 C 0.084166 0.005511 -0.000325 0.001995 2 H -0.004217 -0.000557 0.000090 0.000996 3 H 0.014558 0.000988 -0.000175 -0.000238 4 H -0.010215 0.000248 0.000020 0.001063 5 C -0.510384 -0.002214 -0.044790 -0.022478 6 C 0.137435 0.188647 -0.028369 -0.004242 7 H -0.008014 0.006753 -0.071521 -0.000207 8 H 0.011361 0.021840 0.025997 0.004454 9 C -0.107259 -0.523470 -0.022268 0.033263 10 H 0.012989 0.041137 0.021011 -0.036140 11 C -0.005762 0.003008 0.002706 0.002739 12 H 0.004101 -0.002359 0.003531 0.001395 13 H -0.005214 -0.018360 -0.004126 0.000118 14 H 0.001523 0.026076 -0.004593 -0.001711 15 C 0.037700 0.014330 0.009119 -0.005125 16 H 0.030715 -0.002206 0.007075 -0.003013 17 H 0.003407 -0.001702 0.002296 -0.002036 18 H -0.010936 0.000828 0.002091 -0.001509 19 O 9.323724 0.004049 -0.008547 0.026394 20 O 0.004049 8.931187 -0.182154 0.045263 21 O -0.008547 -0.182154 8.724230 0.085004 22 H 0.026394 0.045263 0.085004 0.539046 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.013839 -0.000020 -0.001119 0.000774 0.011572 -0.008409 2 H -0.000020 0.002927 -0.000319 -0.000583 0.000096 -0.001899 3 H -0.001119 -0.000319 0.004900 -0.000347 -0.001218 -0.006483 4 H 0.000774 -0.000583 -0.000347 0.000142 -0.000317 0.000931 5 C 0.011572 0.000096 -0.001218 -0.000317 0.019730 -0.018625 6 C -0.008409 -0.001899 -0.006483 0.000931 -0.018625 0.082332 7 H -0.000659 0.000203 0.000107 -0.000039 -0.003020 -0.006006 8 H 0.003612 0.000617 0.001909 -0.000183 0.006722 -0.018776 9 C 0.010925 0.001260 0.009815 -0.000590 0.048189 -0.090744 10 H -0.006471 -0.000846 -0.004769 0.000655 -0.018521 0.052556 11 C -0.001415 -0.000186 -0.000174 -0.000108 0.000116 0.005737 12 H -0.000108 0.000100 -0.000337 -0.000012 0.001021 0.000833 13 H 0.000076 -0.000005 0.000150 0.000002 -0.000358 -0.000232 14 H 0.000063 0.000017 -0.000093 -0.000009 0.000049 -0.000480 15 C 0.010275 0.000062 0.001525 -0.000915 -0.002482 -0.015914 16 H 0.000687 0.000402 0.000568 -0.000443 -0.012600 -0.010093 17 H -0.000846 -0.001407 -0.000762 0.000658 0.006646 0.008938 18 H 0.000613 0.000279 0.000641 -0.000652 -0.006037 -0.003554 19 O -0.009200 -0.000937 -0.002356 0.001465 -0.065177 0.039097 20 O -0.000200 0.000009 -0.000266 0.000045 -0.002601 0.001476 21 O -0.000645 -0.000057 -0.000229 0.000010 -0.003579 0.010562 22 H 0.000537 0.000063 0.000361 -0.000143 0.001807 -0.013134 7 8 9 10 11 12 1 C -0.000659 0.003612 0.010925 -0.006471 -0.001415 -0.000108 2 H 0.000203 0.000617 0.001260 -0.000846 -0.000186 0.000100 3 H 0.000107 0.001909 0.009815 -0.004769 -0.000174 -0.000337 4 H -0.000039 -0.000183 -0.000590 0.000655 -0.000108 -0.000012 5 C -0.003020 0.006722 0.048189 -0.018521 0.000116 0.001021 6 C -0.006006 -0.018776 -0.090744 0.052556 0.005737 0.000833 7 H 0.006844 0.002278 0.006425 -0.001664 -0.000148 -0.000106 8 H 0.002278 0.007341 0.008176 -0.004039 -0.001668 -0.000356 9 C 0.006425 0.008176 0.685224 -0.090741 0.003326 -0.000156 10 H -0.001664 -0.004039 -0.090741 -0.057231 0.014430 0.001400 11 C -0.000148 -0.001668 0.003326 0.014430 -0.019561 -0.005820 12 H -0.000106 -0.000356 -0.000156 0.001400 -0.005820 0.002639 13 H 0.000482 0.000579 -0.005897 -0.001389 0.013178 0.001044 14 H -0.000165 -0.000254 -0.003020 0.002994 -0.001612 0.001090 15 C 0.001804 0.000155 0.010340 -0.000907 -0.000470 -0.000152 16 H 0.001055 0.001320 0.006407 -0.002073 0.000062 -0.000011 17 H -0.000724 -0.001550 -0.004597 0.001821 0.000092 -0.000007 18 H 0.000370 0.000282 0.002472 -0.000918 -0.000110 -0.000014 19 O 0.001371 -0.004900 -0.133304 0.002372 0.004354 0.000532 20 O -0.000804 0.001298 -0.070357 0.013956 0.001656 0.000143 21 O -0.002179 -0.000870 -0.012693 0.007759 -0.000360 -0.000135 22 H -0.000166 0.000910 0.029049 -0.010101 -0.000643 -0.000045 13 14 15 16 17 18 1 C 0.000076 0.000063 0.010275 0.000687 -0.000846 0.000613 2 H -0.000005 0.000017 0.000062 0.000402 -0.001407 0.000279 3 H 0.000150 -0.000093 0.001525 0.000568 -0.000762 0.000641 4 H 0.000002 -0.000009 -0.000915 -0.000443 0.000658 -0.000652 5 C -0.000358 0.000049 -0.002482 -0.012600 0.006646 -0.006037 6 C -0.000232 -0.000480 -0.015914 -0.010093 0.008938 -0.003554 7 H 0.000482 -0.000165 0.001804 0.001055 -0.000724 0.000370 8 H 0.000579 -0.000254 0.000155 0.001320 -0.001550 0.000282 9 C -0.005897 -0.003020 0.010340 0.006407 -0.004597 0.002472 10 H -0.001389 0.002994 -0.000907 -0.002073 0.001821 -0.000918 11 C 0.013178 -0.001612 -0.000470 0.000062 0.000092 -0.000110 12 H 0.001044 0.001090 -0.000152 -0.000011 -0.000007 -0.000014 13 H 0.008016 0.000472 0.000116 0.000046 -0.000029 0.000012 14 H 0.000472 0.001929 -0.000174 -0.000008 -0.000001 -0.000014 15 C 0.000116 -0.000174 0.018685 0.007271 -0.002943 0.003051 16 H 0.000046 -0.000008 0.007271 0.008298 -0.007272 0.003592 17 H -0.000029 -0.000001 -0.002943 -0.007272 0.008882 -0.003273 18 H 0.000012 -0.000014 0.003051 0.003592 -0.003273 0.002058 19 O -0.000009 0.000678 -0.003040 0.005216 -0.004936 0.004635 20 O 0.001822 0.000721 -0.000445 0.000368 -0.000195 -0.000009 21 O 0.000109 0.000103 -0.000534 -0.001401 0.000515 -0.000174 22 H 0.000047 -0.000069 0.002335 0.001753 -0.000679 0.000406 19 20 21 22 1 C -0.009200 -0.000200 -0.000645 0.000537 2 H -0.000937 0.000009 -0.000057 0.000063 3 H -0.002356 -0.000266 -0.000229 0.000361 4 H 0.001465 0.000045 0.000010 -0.000143 5 C -0.065177 -0.002601 -0.003579 0.001807 6 C 0.039097 0.001476 0.010562 -0.013134 7 H 0.001371 -0.000804 -0.002179 -0.000166 8 H -0.004900 0.001298 -0.000870 0.000910 9 C -0.133304 -0.070357 -0.012693 0.029049 10 H 0.002372 0.013956 0.007759 -0.010101 11 C 0.004354 0.001656 -0.000360 -0.000643 12 H 0.000532 0.000143 -0.000135 -0.000045 13 H -0.000009 0.001822 0.000109 0.000047 14 H 0.000678 0.000721 0.000103 -0.000069 15 C -0.003040 -0.000445 -0.000534 0.002335 16 H 0.005216 0.000368 -0.001401 0.001753 17 H -0.004936 -0.000195 0.000515 -0.000679 18 H 0.004635 -0.000009 -0.000174 0.000406 19 O 0.671566 0.011181 0.004109 -0.005495 20 O 0.011181 0.182168 -0.011215 -0.002521 21 O 0.004109 -0.011215 0.015937 -0.005216 22 H -0.005495 -0.002521 -0.005216 0.009238 Mulliken charges and spin densities: 1 2 1 C -1.592875 -0.003800 2 H 0.264046 -0.000226 3 H 0.343469 0.001505 4 H 0.244291 0.000343 5 C 2.364626 -0.038584 6 C -0.766670 0.008114 7 H 0.288479 0.005260 8 H 0.275407 0.002602 9 C 1.048305 0.409510 10 H 0.265080 -0.101729 11 C -1.066257 0.010677 12 H 0.294904 0.001542 13 H 0.283988 0.018233 14 H 0.253162 0.002219 15 C -1.581400 0.027641 16 H 0.319125 0.003144 17 H 0.274150 -0.001671 18 H 0.247919 0.003657 19 O -1.021572 0.517221 20 O -0.556842 0.126230 21 O -0.516304 -0.000182 22 H 0.334968 0.008294 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.741069 -0.002177 5 C 2.364626 -0.038584 6 C -0.202784 0.015975 9 C 1.313385 0.307781 11 C -0.234203 0.032671 15 C -0.740206 0.032771 19 O -1.021572 0.517221 20 O -0.556842 0.126230 21 O -0.181336 0.008112 APT charges: 1 1 C -2.605874 2 H 0.736747 3 H 0.420725 4 H 0.796100 5 C 1.707181 6 C -1.235114 7 H 0.582011 8 H 0.637004 9 C 0.884549 10 H 0.507442 11 C -2.519921 12 H 0.518171 13 H 0.749950 14 H 0.721151 15 C -2.554769 16 H 0.420941 17 H 0.704064 18 H 0.837487 19 O -0.855372 20 O -0.298202 21 O -0.665062 22 H 0.510791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.652302 5 C 1.707181 6 C -0.016099 9 C 1.391990 11 C -0.530649 15 C -0.592277 19 O -0.855372 20 O -0.298202 21 O -0.154271 Electronic spatial extent (au): = 1317.1249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9589 Y= 2.7315 Z= 1.4282 Tot= 3.2280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1810 YY= -56.6912 ZZ= -58.0023 XY= -5.5085 XZ= 1.9925 YZ= 0.4108 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1105 YY= 0.6003 ZZ= -0.7108 XY= -5.5085 XZ= 1.9925 YZ= 0.4108 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6687 YYY= -3.5125 ZZZ= 2.2403 XYY= -0.1703 XXY= 7.5462 XXZ= -1.5209 XZZ= -6.7730 YZZ= -2.1621 YYZ= -3.0108 XYZ= -0.5080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.1168 YYYY= -532.8995 ZZZZ= -210.4015 XXXY= -13.9254 XXXZ= -6.6227 YYYX= -7.5516 YYYZ= 5.7964 ZZZX= 3.8963 ZZZY= 2.8048 XXYY= -260.8233 XXZZ= -191.3176 YYZZ= -119.9340 XXYZ= 1.5814 YYXZ= -0.1451 ZZXY= 4.2014 N-N= 5.141279159536D+02 E-N=-2.108039204896D+03 KE= 4.589446899811D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.120 -4.435 103.281 -7.258 2.504 94.705 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00180 -2.02702 -0.72329 -0.67614 2 H(1) -0.00028 -1.26125 -0.45005 -0.42071 3 H(1) -0.00007 -0.31233 -0.11145 -0.10418 4 H(1) -0.00011 -0.49731 -0.17745 -0.16589 5 C(13) -0.00374 -4.20980 -1.50216 -1.40424 6 C(13) -0.01326 -14.90431 -5.31823 -4.97154 7 H(1) 0.00162 7.22731 2.57888 2.41077 8 H(1) -0.00020 -0.90569 -0.32317 -0.30210 9 C(13) 0.06516 73.24751 26.13653 24.43274 10 H(1) 0.00139 6.22030 2.21956 2.07487 11 C(13) -0.00193 -2.16658 -0.77309 -0.72269 12 H(1) 0.00147 6.55730 2.33981 2.18728 13 H(1) 0.01225 54.75869 19.53926 18.26553 14 H(1) 0.00193 8.60813 3.07159 2.87136 15 C(13) 0.01687 18.97025 6.76906 6.32779 16 H(1) -0.00026 -1.16815 -0.41682 -0.38965 17 H(1) 0.00156 6.97336 2.48827 2.32606 18 H(1) -0.00012 -0.53960 -0.19254 -0.17999 19 O(17) 0.06819 -41.33430 -14.74911 -13.78764 20 O(17) 0.01868 -11.32411 -4.04072 -3.77731 21 O(17) 0.01617 -9.80307 -3.49798 -3.26995 22 H(1) 0.00124 5.55064 1.98061 1.85149 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001677 0.001482 -0.003159 2 Atom 0.001279 -0.000096 -0.001182 3 Atom -0.000344 0.005192 -0.004848 4 Atom 0.004133 0.000265 -0.004398 5 Atom -0.000164 -0.011458 0.011622 6 Atom 0.048919 -0.031189 -0.017730 7 Atom -0.001394 -0.003756 0.005150 8 Atom -0.000343 -0.001850 0.002194 9 Atom -0.149510 -0.260180 0.409690 10 Atom 0.056409 -0.061262 0.004853 11 Atom 0.003601 0.003780 -0.007381 12 Atom -0.005769 0.011617 -0.005848 13 Atom -0.001053 0.000550 0.000502 14 Atom 0.005145 -0.000098 -0.005046 15 Atom 0.001954 -0.004188 0.002234 16 Atom -0.002180 0.001652 0.000528 17 Atom 0.000892 -0.002632 0.001740 18 Atom 0.007114 -0.004084 -0.003030 19 Atom 1.348890 -0.347099 -1.001791 20 Atom -0.318520 -0.284662 0.603182 21 Atom -0.047124 -0.023637 0.070761 22 Atom 0.000862 0.011791 -0.012653 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006184 0.002558 0.003940 2 Atom 0.002733 0.001884 0.001966 3 Atom 0.005262 -0.000239 0.001675 4 Atom 0.005723 0.000266 0.000541 5 Atom 0.001977 0.014082 0.002569 6 Atom -0.017833 0.017167 0.000678 7 Atom -0.000369 0.002916 -0.006074 8 Atom 0.001962 0.005791 0.007436 9 Atom -0.022880 -0.279835 0.045380 10 Atom -0.069456 -0.099216 0.036508 11 Atom -0.017534 -0.011284 0.010483 12 Atom -0.002814 -0.000742 0.000781 13 Atom -0.004873 -0.004086 0.002861 14 Atom -0.007998 0.002734 -0.002535 15 Atom -0.013007 0.015252 -0.012766 16 Atom -0.003234 0.003043 -0.005727 17 Atom -0.000713 0.003928 0.000118 18 Atom -0.004974 0.003018 -0.000765 19 Atom -1.287179 -0.347586 0.186151 20 Atom 0.009184 -0.123915 -0.225044 21 Atom 0.024200 -0.009233 0.073217 22 Atom 0.008025 -0.007297 -0.001373 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -0.762 -0.272 -0.254 0.2955 -0.6436 0.7061 1 C(13) Bbb -0.0038 -0.505 -0.180 -0.168 0.6986 -0.3585 -0.6192 Bcc 0.0094 1.267 0.452 0.423 0.6516 0.6762 0.3437 Baa -0.0027 -1.440 -0.514 -0.480 0.1194 -0.6754 0.7277 2 H(1) Bbb -0.0020 -1.045 -0.373 -0.349 0.7034 -0.4597 -0.5421 Bcc 0.0047 2.485 0.887 0.829 0.7007 0.5766 0.4202 Baa -0.0055 -2.956 -1.055 -0.986 0.3568 -0.3124 0.8804 3 H(1) Bbb -0.0030 -1.579 -0.564 -0.527 0.7847 -0.4111 -0.4639 Bcc 0.0085 4.535 1.618 1.513 0.5069 0.8564 0.0984 Baa -0.0045 -2.420 -0.864 -0.807 0.1897 -0.3302 0.9246 4 H(1) Bbb -0.0037 -1.988 -0.709 -0.663 -0.5532 0.7421 0.3785 Bcc 0.0083 4.409 1.573 1.471 0.8112 0.5833 0.0419 Baa -0.0118 -1.583 -0.565 -0.528 -0.1351 0.9905 -0.0274 5 C(13) Bbb -0.0095 -1.277 -0.456 -0.426 0.8229 0.0967 -0.5600 Bcc 0.0213 2.860 1.021 0.954 0.5520 0.0982 0.8281 Baa -0.0361 -4.851 -1.731 -1.618 0.2489 0.9312 -0.2662 6 C(13) Bbb -0.0203 -2.725 -0.972 -0.909 -0.1531 0.3093 0.9386 Bcc 0.0565 7.576 2.703 2.527 0.9563 -0.1929 0.2195 Baa -0.0070 -3.748 -1.338 -1.250 -0.1893 0.8598 0.4743 7 H(1) Bbb -0.0019 -1.039 -0.371 -0.347 0.9470 0.2875 -0.1431 Bcc 0.0090 4.787 1.708 1.597 0.2594 -0.4221 0.8687 Baa -0.0082 -4.375 -1.561 -1.459 0.3194 0.6774 -0.6626 8 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.8264 -0.5413 -0.1551 Bcc 0.0109 5.823 2.078 1.942 0.4637 0.4981 0.7327 Baa -0.2684 -36.011 -12.849 -12.012 0.7492 0.6054 0.2687 9 C(13) Bbb -0.2606 -34.966 -12.477 -11.663 -0.5408 0.7933 -0.2795 Bcc 0.5289 70.977 25.326 23.675 -0.3824 0.0641 0.9218 Baa -0.0953 -50.853 -18.146 -16.963 0.5170 0.8299 0.2096 10 H(1) Bbb -0.0649 -34.624 -12.355 -11.549 0.3971 -0.4495 0.8002 Bcc 0.1602 85.477 30.500 28.512 0.7583 -0.3305 -0.5619 Baa -0.0145 -1.950 -0.696 -0.651 0.6617 0.2239 0.7156 11 C(13) Bbb -0.0134 -1.798 -0.642 -0.600 0.3726 0.7300 -0.5729 Bcc 0.0279 3.748 1.338 1.250 0.6506 -0.6458 -0.3996 Baa -0.0067 -3.566 -1.273 -1.190 0.7867 0.0949 0.6100 12 H(1) Bbb -0.0054 -2.893 -1.032 -0.965 -0.5970 -0.1348 0.7908 Bcc 0.0121 6.459 2.305 2.154 -0.1573 0.9863 0.0494 Baa -0.0056 -2.990 -1.067 -0.998 0.8103 0.4979 0.3090 13 H(1) Bbb -0.0023 -1.220 -0.435 -0.407 0.0898 -0.6265 0.7742 Bcc 0.0079 4.210 1.502 1.404 -0.5790 0.5996 0.5524 Baa -0.0063 -3.370 -1.202 -1.124 0.3046 0.6684 0.6785 14 H(1) Bbb -0.0054 -2.902 -1.036 -0.968 -0.5357 -0.4688 0.7023 Bcc 0.0118 6.272 2.238 2.092 0.7876 -0.5774 0.2152 Baa -0.0146 -1.962 -0.700 -0.654 0.4507 0.8590 0.2428 15 C(13) Bbb -0.0131 -1.761 -0.629 -0.588 -0.6484 0.1282 0.7504 Bcc 0.0277 3.723 1.329 1.242 0.6135 -0.4957 0.6148 Baa -0.0047 -2.493 -0.890 -0.832 -0.1041 0.6378 0.7631 16 H(1) Bbb -0.0040 -2.129 -0.760 -0.710 0.9195 0.3541 -0.1705 Bcc 0.0087 4.622 1.649 1.542 -0.3790 0.6840 -0.6233 Baa -0.0033 -1.735 -0.619 -0.579 0.5445 0.7108 -0.4453 17 H(1) Bbb -0.0020 -1.085 -0.387 -0.362 -0.5045 0.7016 0.5032 Bcc 0.0053 2.821 1.006 0.941 0.6701 -0.0493 0.7406 Baa -0.0060 -3.217 -1.148 -1.073 0.3799 0.9129 -0.1495 18 H(1) Bbb -0.0037 -1.987 -0.709 -0.663 -0.1640 0.2254 0.9604 Bcc 0.0098 5.204 1.857 1.736 0.9104 -0.3403 0.2353 Baa -1.0521 76.130 27.165 25.394 0.1499 0.0126 0.9886 19 O(17) Bbb -1.0404 75.285 26.863 25.112 0.4635 0.8823 -0.0815 Bcc 2.0925 -151.415 -54.029 -50.507 0.8733 -0.4704 -0.1264 Baa -0.3559 25.756 9.190 8.591 0.6587 0.7091 0.2515 20 O(17) Bbb -0.3162 22.881 8.165 7.632 0.7423 -0.6671 -0.0632 Bcc 0.6722 -48.637 -17.355 -16.224 -0.1229 -0.2283 0.9658 Baa -0.0823 5.956 2.125 1.987 -0.5900 0.7139 -0.3771 21 O(17) Bbb -0.0284 2.058 0.734 0.687 0.8071 0.5085 -0.3001 Bcc 0.1108 -8.014 -2.860 -2.673 0.0226 0.4814 0.8762 Baa -0.0160 -8.535 -3.045 -2.847 0.4274 -0.0789 0.9006 22 H(1) Bbb -0.0008 -0.432 -0.154 -0.144 0.7516 -0.5226 -0.4025 Bcc 0.0168 8.966 3.199 2.991 0.5024 0.8489 -0.1640 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496209 -0.000605187 0.000456701 2 1 -0.001971195 -0.001850363 -0.002960464 3 1 0.001350166 -0.003121887 0.001382210 4 1 -0.002836102 0.000004771 0.002617576 5 6 -0.003332536 -0.001507737 -0.004106351 6 6 0.000976332 0.000469624 -0.002235670 7 1 0.000452719 0.002503511 -0.002923258 8 1 -0.000493270 -0.002895548 -0.002650342 9 6 -0.004150999 -0.005988915 0.004689466 10 1 0.007879873 -0.003718631 -0.001386030 11 6 0.001012329 -0.000085179 -0.000388244 12 1 -0.001598208 -0.003403387 0.000672805 13 1 0.002339228 -0.001238445 -0.003453410 14 1 0.003137051 -0.000445056 0.002571359 15 6 -0.000810828 0.001073276 0.000053340 16 1 0.001026242 0.003432790 -0.000749703 17 1 -0.001981264 -0.000644616 -0.003413015 18 1 -0.002927752 0.001137165 0.002188547 19 8 -0.004054152 0.007258179 0.009422432 20 8 0.013881224 -0.005721135 -0.001113799 21 8 0.000783596 0.017021729 -0.006090356 22 1 -0.008186245 -0.001674960 0.007416206 ------------------------------------------------------------------- Cartesian Forces: Max 0.017021729 RMS 0.004262807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025894057 RMS 0.005006700 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.28752 0.00168 0.00236 0.00299 0.00360 Eigenvalues --- 0.01338 0.01596 0.03237 0.03541 0.03805 Eigenvalues --- 0.04315 0.04343 0.04370 0.04418 0.04466 Eigenvalues --- 0.04512 0.04567 0.05116 0.06165 0.06555 Eigenvalues --- 0.08230 0.08483 0.09715 0.11930 0.12148 Eigenvalues --- 0.12272 0.12575 0.13464 0.13999 0.14143 Eigenvalues --- 0.14249 0.14614 0.16123 0.17577 0.18850 Eigenvalues --- 0.19293 0.20255 0.22158 0.23008 0.25548 Eigenvalues --- 0.26714 0.28870 0.30447 0.31293 0.32561 Eigenvalues --- 0.32646 0.32751 0.32846 0.32968 0.33133 Eigenvalues --- 0.33425 0.33486 0.33543 0.33653 0.33885 Eigenvalues --- 0.35159 0.37411 0.40386 0.49086 0.59132 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A22 D47 1 0.69982 -0.30968 -0.25612 0.17541 -0.16225 D31 D46 D28 A18 D17 1 0.14747 0.14005 0.13722 0.12983 0.12751 RFO step: Lambda0=2.301755961D-03 Lambda=-5.01069499D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03163406 RMS(Int)= 0.00031742 Iteration 2 RMS(Cart)= 0.00040381 RMS(Int)= 0.00004610 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00004610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07395 -0.00395 0.00000 -0.01189 -0.01189 2.06205 R2 2.07273 -0.00352 0.00000 -0.01025 -0.01025 2.06248 R3 2.06993 -0.00382 0.00000 -0.01099 -0.01099 2.05893 R4 2.90176 -0.00696 0.00000 -0.01810 -0.01810 2.88366 R5 2.95483 -0.01624 0.00000 -0.02873 -0.02873 2.92611 R6 2.89747 -0.00710 0.00000 -0.01750 -0.01750 2.87997 R7 2.72198 -0.00871 0.00000 -0.03739 -0.03739 2.68459 R8 2.06802 -0.00381 0.00000 -0.01127 -0.01127 2.05675 R9 2.07077 -0.00391 0.00000 -0.01162 -0.01162 2.05915 R10 2.91540 -0.01410 0.00000 -0.01943 -0.01943 2.89598 R11 2.39532 0.00579 0.00000 -0.08210 -0.08210 2.31322 R12 2.85553 -0.00702 0.00000 -0.01640 -0.01640 2.83912 R13 2.62794 -0.01157 0.00000 -0.01833 -0.01833 2.60961 R14 2.06815 -0.00375 0.00000 -0.01116 -0.01116 2.05700 R15 2.07625 -0.00424 0.00000 -0.01272 -0.01272 2.06352 R16 2.06763 -0.00402 0.00000 -0.01154 -0.01154 2.05608 R17 2.06956 -0.00355 0.00000 -0.01041 -0.01041 2.05915 R18 2.07325 -0.00396 0.00000 -0.01188 -0.01188 2.06137 R19 2.06998 -0.00378 0.00000 -0.01090 -0.01090 2.05908 R20 2.73948 -0.01702 0.00000 -0.06353 -0.06353 2.67595 R21 1.88154 -0.01114 0.00000 -0.03222 -0.03222 1.84931 A1 1.88840 0.00086 0.00000 0.00337 0.00335 1.89175 A2 1.89447 0.00063 0.00000 0.00377 0.00377 1.89824 A3 1.94179 -0.00064 0.00000 -0.00288 -0.00289 1.93890 A4 1.88111 0.00086 0.00000 0.00437 0.00437 1.88548 A5 1.93415 -0.00122 0.00000 -0.00854 -0.00855 1.92560 A6 1.92225 -0.00039 0.00000 0.00041 0.00041 1.92266 A7 1.94312 0.00078 0.00000 -0.00808 -0.00808 1.93504 A8 1.93797 -0.00132 0.00000 0.00310 0.00306 1.94103 A9 1.90281 0.00075 0.00000 0.00500 0.00501 1.90782 A10 1.96527 0.00199 0.00000 -0.00463 -0.00464 1.96063 A11 1.82708 -0.00560 0.00000 0.00840 0.00841 1.83549 A12 1.88241 0.00326 0.00000 -0.00300 -0.00300 1.87941 A13 1.94992 0.00804 0.00000 0.00206 0.00207 1.95198 A14 1.95576 0.00645 0.00000 -0.00136 -0.00136 1.95439 A15 1.83042 -0.02589 0.00000 -0.00755 -0.00756 1.82286 A16 1.88623 -0.00405 0.00000 0.00260 0.00259 1.88883 A17 1.89994 0.00593 0.00000 0.00253 0.00253 1.90247 A18 1.94131 0.00967 0.00000 0.00168 0.00166 1.94297 A19 1.64932 -0.00535 0.00000 0.02872 0.02850 1.67782 A20 2.08679 0.00209 0.00000 -0.01839 -0.01847 2.06833 A21 2.02496 -0.00037 0.00000 -0.00092 -0.00103 2.02393 A22 1.98287 0.00313 0.00000 -0.02805 -0.02792 1.95494 A23 1.80923 0.00043 0.00000 0.01816 0.01813 1.82736 A24 1.88222 -0.00030 0.00000 0.00529 0.00525 1.88748 A25 1.91602 -0.00069 0.00000 -0.00466 -0.00467 1.91135 A26 1.92559 -0.00110 0.00000 -0.00649 -0.00650 1.91909 A27 1.94083 -0.00055 0.00000 -0.00097 -0.00097 1.93986 A28 1.88787 0.00079 0.00000 0.00344 0.00341 1.89128 A29 1.89917 0.00071 0.00000 0.00352 0.00352 1.90269 A30 1.89328 0.00090 0.00000 0.00553 0.00553 1.89881 A31 1.93500 -0.00102 0.00000 -0.00720 -0.00721 1.92780 A32 1.92536 -0.00043 0.00000 -0.00330 -0.00331 1.92205 A33 1.92901 -0.00054 0.00000 -0.00017 -0.00017 1.92884 A34 1.89116 0.00070 0.00000 0.00368 0.00366 1.89483 A35 1.89363 0.00081 0.00000 0.00443 0.00442 1.89805 A36 1.88846 0.00056 0.00000 0.00299 0.00299 1.89145 A37 1.93997 -0.00491 0.00000 -0.00263 -0.00263 1.93735 A38 1.77675 -0.00133 0.00000 0.01371 0.01371 1.79046 D1 1.14647 0.00263 0.00000 -0.00763 -0.00762 1.13885 D2 -1.05819 0.00042 0.00000 0.00227 0.00228 -1.05591 D3 -3.12972 -0.00327 0.00000 0.00096 0.00096 -3.12876 D4 -0.95535 0.00279 0.00000 -0.00420 -0.00421 -0.95955 D5 3.12318 0.00058 0.00000 0.00569 0.00569 3.12887 D6 1.05165 -0.00312 0.00000 0.00439 0.00437 1.05602 D7 -3.03523 0.00273 0.00000 -0.00450 -0.00450 -3.03973 D8 1.04330 0.00052 0.00000 0.00540 0.00540 1.04870 D9 -1.02824 -0.00317 0.00000 0.00409 0.00408 -1.02416 D10 -2.50238 -0.00263 0.00000 -0.00686 -0.00688 -2.50926 D11 -0.38270 0.00252 0.00000 -0.00299 -0.00301 -0.38571 D12 1.72544 0.00148 0.00000 -0.00647 -0.00648 1.71896 D13 -0.31283 -0.00223 0.00000 -0.01270 -0.01268 -0.32551 D14 1.80685 0.00293 0.00000 -0.00883 -0.00881 1.79804 D15 -2.36819 0.00188 0.00000 -0.01230 -0.01228 -2.38047 D16 1.72742 -0.00068 0.00000 -0.01359 -0.01359 1.71383 D17 -2.43608 0.00448 0.00000 -0.00972 -0.00973 -2.44581 D18 -0.32794 0.00343 0.00000 -0.01319 -0.01319 -0.34113 D19 -3.12607 -0.00021 0.00000 -0.00263 -0.00263 -3.12870 D20 1.06214 -0.00015 0.00000 -0.00042 -0.00042 1.06172 D21 -1.02560 -0.00022 0.00000 -0.00191 -0.00192 -1.02752 D22 0.96477 -0.00175 0.00000 0.00924 0.00925 0.97402 D23 -1.13020 -0.00168 0.00000 0.01145 0.01146 -1.11875 D24 3.06524 -0.00176 0.00000 0.00996 0.00997 3.07520 D25 -1.04229 0.00197 0.00000 0.00342 0.00341 -1.03887 D26 -3.13726 0.00204 0.00000 0.00563 0.00562 -3.13164 D27 1.05818 0.00196 0.00000 0.00413 0.00413 1.06231 D28 -0.01371 0.00239 0.00000 -0.00415 -0.00427 -0.01798 D29 -2.11564 0.00144 0.00000 0.01780 0.01790 -2.09775 D30 1.86393 -0.00008 0.00000 0.03172 0.03174 1.89568 D31 -2.10278 0.00412 0.00000 -0.00371 -0.00383 -2.10661 D32 2.07847 0.00317 0.00000 0.01824 0.01834 2.09681 D33 -0.22514 0.00165 0.00000 0.03216 0.03219 -0.19295 D34 2.10395 -0.00051 0.00000 -0.00953 -0.00965 2.09430 D35 0.00201 -0.00146 0.00000 0.01243 0.01252 0.01453 D36 -2.30159 -0.00297 0.00000 0.02634 0.02636 -2.27523 D37 0.97289 -0.00160 0.00000 0.00425 0.00433 0.97722 D38 -1.10607 -0.00148 0.00000 0.00694 0.00700 -1.09907 D39 3.07552 -0.00152 0.00000 0.00495 0.00502 3.08054 D40 -0.95160 0.00173 0.00000 -0.00014 -0.00024 -0.95185 D41 -3.03056 0.00186 0.00000 0.00255 0.00243 -3.02813 D42 1.15103 0.00181 0.00000 0.00056 0.00045 1.15147 D43 -2.94648 -0.00034 0.00000 -0.01020 -0.01015 -2.95664 D44 1.25774 -0.00021 0.00000 -0.00751 -0.00748 1.25026 D45 -0.84386 -0.00026 0.00000 -0.00950 -0.00946 -0.85332 D46 -0.77318 0.00335 0.00000 -0.00883 -0.00888 -0.78207 D47 1.00765 -0.00279 0.00000 0.03438 0.03436 1.04201 D48 3.11507 0.00090 0.00000 0.01399 0.01407 3.12914 D49 -0.69658 0.00088 0.00000 -0.01543 -0.01543 -0.71201 Item Value Threshold Converged? Maximum Force 0.025894 0.000450 NO RMS Force 0.005007 0.000300 NO Maximum Displacement 0.119436 0.001800 NO RMS Displacement 0.031653 0.001200 NO Predicted change in Energy=-1.394170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011154 1.387090 -0.242881 2 1 0 2.467541 1.754734 0.677581 3 1 0 1.324556 2.149460 -0.615124 4 1 0 2.792544 1.243947 -0.988560 5 6 0 1.267813 0.076408 -0.001772 6 6 0 0.061511 0.292444 0.944692 7 1 0 -0.087154 -0.555128 1.611099 8 1 0 0.176382 1.188686 1.553715 9 6 0 -1.144727 0.407095 0.006421 10 1 0 -0.512410 0.286652 -1.034778 11 6 0 -1.954103 1.672613 0.030462 12 1 0 -1.303555 2.523949 -0.161581 13 1 0 -2.411385 1.803920 1.013340 14 1 0 -2.740024 1.650228 -0.721630 15 6 0 2.212173 -1.008526 0.501939 16 1 0 1.671595 -1.941769 0.657450 17 1 0 2.661201 -0.705341 1.448701 18 1 0 3.011947 -1.182684 -0.217297 19 8 0 0.704223 -0.375891 -1.224872 20 8 0 -2.018417 -0.662321 0.011521 21 8 0 -1.316317 -1.891459 -0.026918 22 1 0 -0.599141 -1.707455 -0.666829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091192 0.000000 3 H 1.091417 1.770116 0.000000 4 H 1.089540 1.772726 1.764766 0.000000 5 C 1.525968 2.172015 2.162630 2.159098 0.000000 6 C 2.531736 2.828183 2.734377 3.478701 1.548428 7 H 3.407689 3.568386 3.776743 4.276395 2.199119 8 H 2.575560 2.517425 2.635385 3.648359 2.201800 9 C 3.313930 3.913448 3.085371 4.146374 2.435112 10 H 2.864689 3.737318 2.649643 3.441115 2.068936 11 C 3.984909 4.469501 3.375466 4.873686 3.595782 12 H 3.505190 3.939169 2.693123 4.370392 3.553580 13 H 4.616350 4.890713 4.090055 5.603754 4.189421 14 H 4.782482 5.393278 4.096509 5.553884 4.365531 15 C 2.516772 2.780588 3.465339 2.762617 1.524015 16 H 3.465141 3.781279 4.298609 3.756949 2.161169 17 H 2.768081 2.585362 3.767742 3.123654 2.157900 18 H 2.757894 3.118591 3.756161 2.555685 2.161890 19 O 2.404262 3.356811 2.670956 2.653450 1.420626 20 O 4.527941 5.139028 4.412965 5.270613 3.368264 21 O 4.676279 5.301756 4.863047 5.257210 3.248208 22 H 4.070575 4.816506 4.310346 4.507528 2.666455 6 7 8 9 10 6 C 0.000000 7 H 1.088383 0.000000 8 H 1.089658 1.764548 0.000000 9 C 1.532484 2.149261 2.179526 0.000000 10 H 2.061000 2.808932 2.826375 1.224102 0.000000 11 C 2.608330 3.308586 2.663354 1.502400 2.265856 12 H 2.840222 3.755361 2.629712 2.129442 2.528612 13 H 2.899049 3.365185 2.714233 2.137622 3.178521 14 H 3.531119 4.164485 3.727686 2.149514 2.630525 15 C 2.552234 2.592819 3.174652 3.676724 3.385608 16 H 2.768860 2.434218 3.583113 3.724604 3.549560 17 H 2.829839 2.757243 3.126130 4.219333 4.150123 18 H 3.497327 3.652572 4.098818 4.455939 3.904910 19 O 2.359398 2.949768 3.232191 2.355370 1.398319 20 O 2.471535 2.509963 3.259100 1.380945 2.064787 21 O 2.758961 2.445347 3.770125 2.305190 2.531051 22 H 2.651991 2.603641 3.730936 2.285224 2.029624 11 12 13 14 15 11 C 0.000000 12 H 1.088515 0.000000 13 H 1.091970 1.768098 0.000000 14 H 1.088033 1.772142 1.772497 0.000000 15 C 4.976812 5.027821 5.435869 5.752421 0.000000 16 H 5.157767 5.428164 5.552258 5.853776 1.089656 17 H 5.382109 5.361027 5.676007 6.279512 1.090828 18 H 5.733739 5.689094 6.312433 6.431556 1.089619 19 O 3.583145 3.683861 4.412276 4.027561 2.378238 20 O 2.335897 3.270062 2.690801 2.531029 4.272968 21 O 3.621143 4.417479 3.992134 3.879834 3.675527 22 H 3.707695 4.319289 4.293827 3.982514 3.123780 16 17 18 19 20 16 H 0.000000 17 H 1.770354 0.000000 18 H 1.771422 1.768170 0.000000 19 O 2.632664 3.329608 2.644185 0.000000 20 O 3.958586 4.895524 5.062380 3.003910 0.000000 21 O 3.065698 4.405107 4.390043 2.795465 1.416052 22 H 2.639102 4.013667 3.676604 1.945053 1.888600 21 22 21 O 0.000000 22 H 0.978614 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.024951 1.365107 -0.236072 2 1 0 2.485846 1.721790 0.686454 3 1 0 1.346952 2.137557 -0.603262 4 1 0 2.804378 1.217706 -0.982976 5 6 0 1.266802 0.061510 -0.002785 6 6 0 0.063397 0.285394 0.945543 7 1 0 -0.094673 -0.564557 1.606734 8 1 0 0.188710 1.176461 1.560074 9 6 0 -1.141807 0.419624 0.008541 10 1 0 -0.511296 0.298460 -1.033669 11 6 0 -1.936689 1.694115 0.040810 12 1 0 -1.276548 2.539156 -0.146228 13 1 0 -2.392076 1.824509 1.024689 14 1 0 -2.723097 1.685371 -0.711056 15 6 0 2.198917 -1.037233 0.493751 16 1 0 1.647790 -1.965201 0.643699 17 1 0 2.651728 -0.745082 1.442179 18 1 0 2.996383 -1.216020 -0.226910 19 8 0 0.697632 -0.376715 -1.228420 20 8 0 -2.027633 -0.639772 0.007383 21 8 0 -1.339610 -1.876572 -0.039009 22 1 0 -0.620623 -1.696779 -0.678085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2902868 1.2924273 0.9914314 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.4465522798 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. Nuclear repulsion after empirical dispersion term = 518.4316441954 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001808 -0.000169 0.006349 Ang= -0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -461.991407360 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083862 0.000115725 -0.000015051 2 1 -0.000012742 -0.000001850 0.000005998 3 1 -0.000006285 -0.000005990 0.000020937 4 1 -0.000002162 -0.000001675 -0.000011421 5 6 0.000460133 0.000253830 -0.000029586 6 6 -0.000217982 -0.000058270 0.000252139 7 1 0.000047620 -0.000102391 -0.000151304 8 1 -0.000039412 -0.000080041 0.000083472 9 6 -0.001048394 0.000825797 0.001437511 10 1 0.001560858 -0.000840180 -0.001694884 11 6 -0.000100004 0.000116362 0.000089118 12 1 0.000003799 0.000020584 0.000007090 13 1 -0.000034997 0.000037571 0.000022539 14 1 -0.000001613 -0.000005657 -0.000028299 15 6 0.000126461 -0.000072344 0.000088631 16 1 -0.000006632 0.000001982 -0.000028183 17 1 -0.000047264 0.000008938 0.000019072 18 1 0.000022387 0.000025965 0.000009280 19 8 -0.000686935 0.000033411 -0.000110861 20 8 -0.000934455 0.001301835 0.000103710 21 8 0.000290293 -0.001568230 0.000508067 22 1 0.000543464 -0.000005372 -0.000577975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694884 RMS 0.000505888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329180 RMS 0.000349329 Search for a saddle point. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.27392 0.00158 0.00196 0.00286 0.00360 Eigenvalues --- 0.01322 0.01602 0.03241 0.03533 0.03805 Eigenvalues --- 0.04314 0.04340 0.04370 0.04418 0.04457 Eigenvalues --- 0.04504 0.04566 0.05112 0.06166 0.06553 Eigenvalues --- 0.08235 0.08484 0.09713 0.11931 0.12148 Eigenvalues --- 0.12270 0.12575 0.13459 0.14002 0.14142 Eigenvalues --- 0.14249 0.14614 0.16132 0.17578 0.18857 Eigenvalues --- 0.19453 0.20364 0.22219 0.23033 0.25550 Eigenvalues --- 0.26714 0.28886 0.30465 0.31609 0.32578 Eigenvalues --- 0.32648 0.32751 0.32848 0.32974 0.33134 Eigenvalues --- 0.33425 0.33486 0.33549 0.33666 0.33894 Eigenvalues --- 0.35262 0.37454 0.40385 0.49171 0.59257 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A22 D47 1 0.69496 -0.30938 -0.25719 0.17220 -0.16099 D31 D46 D28 D17 A18 1 0.15000 0.14316 0.13940 0.13002 0.12902 RFO step: Lambda0=2.858022959D-05 Lambda=-7.21481953D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02619906 RMS(Int)= 0.00018613 Iteration 2 RMS(Cart)= 0.00029547 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 0.00000 0.00000 -0.00012 -0.00012 2.06194 R2 2.06248 -0.00001 0.00000 -0.00008 -0.00008 2.06240 R3 2.05893 0.00001 0.00000 -0.00008 -0.00008 2.05885 R4 2.88366 0.00012 0.00000 0.00057 0.00057 2.88423 R5 2.92611 -0.00006 0.00000 -0.00106 -0.00106 2.92504 R6 2.87997 0.00011 0.00000 0.00047 0.00047 2.88044 R7 2.68459 0.00036 0.00000 -0.00106 -0.00106 2.68353 R8 2.05675 -0.00002 0.00000 -0.00027 -0.00027 2.05647 R9 2.05915 -0.00002 0.00000 -0.00015 -0.00015 2.05900 R10 2.89598 -0.00016 0.00000 0.00150 0.00150 2.89748 R11 2.31322 0.00233 0.00000 -0.00178 -0.00178 2.31144 R12 2.83912 0.00022 0.00000 0.00110 0.00110 2.84023 R13 2.60961 0.00027 0.00000 0.00194 0.00194 2.61155 R14 2.05700 0.00002 0.00000 -0.00003 -0.00003 2.05696 R15 2.06352 0.00004 0.00000 -0.00010 -0.00010 2.06342 R16 2.05608 0.00002 0.00000 -0.00001 -0.00001 2.05608 R17 2.05915 0.00000 0.00000 -0.00014 -0.00014 2.05902 R18 2.06137 0.00000 0.00000 -0.00012 -0.00012 2.06124 R19 2.05908 0.00001 0.00000 -0.00010 -0.00010 2.05898 R20 2.67595 0.00178 0.00000 0.00752 0.00752 2.68347 R21 1.84931 0.00078 0.00000 0.00076 0.00076 1.85007 A1 1.89175 0.00000 0.00000 -0.00033 -0.00033 1.89142 A2 1.89824 0.00001 0.00000 0.00049 0.00049 1.89873 A3 1.93890 -0.00001 0.00000 -0.00039 -0.00039 1.93851 A4 1.88548 0.00001 0.00000 -0.00015 -0.00015 1.88533 A5 1.92560 -0.00001 0.00000 0.00053 0.00053 1.92613 A6 1.92266 0.00000 0.00000 -0.00014 -0.00014 1.92252 A7 1.93504 0.00010 0.00000 0.00049 0.00049 1.93553 A8 1.94103 -0.00017 0.00000 0.00000 0.00000 1.94103 A9 1.90782 0.00012 0.00000 0.00186 0.00186 1.90968 A10 1.96063 0.00015 0.00000 -0.00087 -0.00088 1.95976 A11 1.83549 -0.00041 0.00000 -0.00106 -0.00106 1.83442 A12 1.87941 0.00021 0.00000 -0.00041 -0.00041 1.87900 A13 1.95198 0.00039 0.00000 -0.00630 -0.00632 1.94567 A14 1.95439 0.00022 0.00000 0.00459 0.00459 1.95898 A15 1.82286 -0.00112 0.00000 -0.00131 -0.00134 1.82152 A16 1.88883 -0.00017 0.00000 0.00087 0.00089 1.88972 A17 1.90247 0.00026 0.00000 -0.00405 -0.00407 1.89840 A18 1.94297 0.00043 0.00000 0.00598 0.00597 1.94894 A19 1.67782 -0.00042 0.00000 0.00431 0.00432 1.68214 A20 2.06833 0.00016 0.00000 -0.00129 -0.00129 2.06703 A21 2.02393 -0.00001 0.00000 -0.00220 -0.00221 2.02173 A22 1.95494 0.00040 0.00000 -0.00027 -0.00027 1.95468 A23 1.82736 -0.00002 0.00000 0.00194 0.00194 1.82930 A24 1.88748 -0.00011 0.00000 -0.00131 -0.00131 1.88616 A25 1.91135 0.00001 0.00000 -0.00017 -0.00017 1.91117 A26 1.91909 0.00006 0.00000 -0.00035 -0.00035 1.91873 A27 1.93986 -0.00003 0.00000 0.00013 0.00013 1.93999 A28 1.89128 -0.00003 0.00000 0.00000 0.00000 1.89128 A29 1.90269 0.00000 0.00000 0.00007 0.00007 1.90276 A30 1.89881 -0.00001 0.00000 0.00034 0.00034 1.89915 A31 1.92780 -0.00002 0.00000 -0.00100 -0.00100 1.92680 A32 1.92205 -0.00004 0.00000 -0.00128 -0.00128 1.92077 A33 1.92884 0.00000 0.00000 0.00103 0.00103 1.92987 A34 1.89483 0.00002 0.00000 0.00060 0.00060 1.89543 A35 1.89805 0.00001 0.00000 0.00024 0.00024 1.89829 A36 1.89145 0.00002 0.00000 0.00045 0.00045 1.89190 A37 1.93735 0.00035 0.00000 -0.00113 -0.00113 1.93622 A38 1.79046 0.00023 0.00000 0.00101 0.00101 1.79147 D1 1.13885 0.00017 0.00000 0.00405 0.00405 1.14290 D2 -1.05591 0.00002 0.00000 0.00482 0.00482 -1.05109 D3 -3.12876 -0.00020 0.00000 0.00414 0.00414 -3.12462 D4 -0.95955 0.00018 0.00000 0.00437 0.00437 -0.95518 D5 3.12887 0.00004 0.00000 0.00514 0.00514 3.13401 D6 1.05602 -0.00019 0.00000 0.00446 0.00446 1.06048 D7 -3.03973 0.00018 0.00000 0.00431 0.00431 -3.03542 D8 1.04870 0.00003 0.00000 0.00508 0.00508 1.05378 D9 -1.02416 -0.00019 0.00000 0.00440 0.00440 -1.01975 D10 -2.50926 -0.00010 0.00000 -0.03940 -0.03939 -2.54865 D11 -0.38571 0.00011 0.00000 -0.03951 -0.03951 -0.42523 D12 1.71896 0.00006 0.00000 -0.03065 -0.03066 1.68831 D13 -0.32551 -0.00013 0.00000 -0.03968 -0.03967 -0.36518 D14 1.79804 0.00008 0.00000 -0.03979 -0.03979 1.75825 D15 -2.38047 0.00002 0.00000 -0.03093 -0.03093 -2.41140 D16 1.71383 -0.00005 0.00000 -0.04125 -0.04124 1.67259 D17 -2.44581 0.00016 0.00000 -0.04136 -0.04136 -2.48717 D18 -0.34113 0.00011 0.00000 -0.03250 -0.03250 -0.37364 D19 -3.12870 0.00000 0.00000 0.01598 0.01598 -3.11272 D20 1.06172 0.00001 0.00000 0.01669 0.01669 1.07841 D21 -1.02752 0.00000 0.00000 0.01630 0.01630 -1.01122 D22 0.97402 -0.00012 0.00000 0.01599 0.01599 0.99002 D23 -1.11875 -0.00011 0.00000 0.01670 0.01670 -1.10204 D24 3.07520 -0.00011 0.00000 0.01631 0.01631 3.09152 D25 -1.03887 0.00017 0.00000 0.01800 0.01800 -1.02087 D26 -3.13164 0.00018 0.00000 0.01872 0.01872 -3.11293 D27 1.06231 0.00017 0.00000 0.01832 0.01832 1.08063 D28 -0.01798 0.00038 0.00000 0.02357 0.02358 0.00559 D29 -2.09775 0.00012 0.00000 0.02151 0.02151 -2.07624 D30 1.89568 0.00012 0.00000 0.02756 0.02756 1.92324 D31 -2.10661 0.00041 0.00000 0.03363 0.03363 -2.07298 D32 2.09681 0.00015 0.00000 0.03156 0.03156 2.12837 D33 -0.19295 0.00015 0.00000 0.03762 0.03761 -0.15534 D34 2.09430 0.00019 0.00000 0.03148 0.03149 2.12579 D35 0.01453 -0.00007 0.00000 0.02941 0.02942 0.04395 D36 -2.27523 -0.00006 0.00000 0.03547 0.03547 -2.23976 D37 0.97722 -0.00006 0.00000 -0.00542 -0.00543 0.97179 D38 -1.09907 -0.00006 0.00000 -0.00510 -0.00510 -1.10417 D39 3.08054 -0.00007 0.00000 -0.00537 -0.00537 3.07517 D40 -0.95185 0.00010 0.00000 -0.01003 -0.01003 -0.96188 D41 -3.02813 0.00009 0.00000 -0.00971 -0.00971 -3.03784 D42 1.15147 0.00009 0.00000 -0.00998 -0.00998 1.14149 D43 -2.95664 -0.00004 0.00000 -0.01145 -0.01145 -2.96809 D44 1.25026 -0.00004 0.00000 -0.01113 -0.01113 1.23913 D45 -0.85332 -0.00005 0.00000 -0.01140 -0.01140 -0.86472 D46 -0.78207 0.00020 0.00000 -0.00640 -0.00640 -0.78847 D47 1.04201 -0.00031 0.00000 -0.00108 -0.00108 1.04093 D48 3.12914 0.00009 0.00000 -0.00101 -0.00101 3.12814 D49 -0.71201 -0.00021 0.00000 0.00612 0.00612 -0.70589 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.073617 0.001800 NO RMS Displacement 0.026226 0.001200 NO Predicted change in Energy=-2.267783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990185 1.390872 -0.250744 2 1 0 2.445004 1.769027 0.666154 3 1 0 1.290667 2.141512 -0.622651 4 1 0 2.769947 1.256412 -0.999674 5 6 0 1.267976 0.069767 -0.000565 6 6 0 0.059752 0.271588 0.945665 7 1 0 -0.092890 -0.594084 1.587209 8 1 0 0.174512 1.150458 1.579383 9 6 0 -1.142732 0.405887 0.003890 10 1 0 -0.514952 0.274719 -1.037652 11 6 0 -1.931536 1.685007 0.028415 12 1 0 -1.265595 2.526183 -0.155356 13 1 0 -2.392748 1.819242 1.009000 14 1 0 -2.712708 1.679143 -0.728910 15 6 0 2.230046 -0.996705 0.509774 16 1 0 1.707035 -1.941306 0.656001 17 1 0 2.661009 -0.686521 1.462569 18 1 0 3.041599 -1.151725 -0.200512 19 8 0 0.709630 -0.401024 -1.218425 20 8 0 -2.035821 -0.648700 0.013282 21 8 0 -1.352380 -1.892799 -0.026815 22 1 0 -0.630593 -1.720300 -0.665358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091129 0.000000 3 H 1.091376 1.769818 0.000000 4 H 1.089498 1.772948 1.764601 0.000000 5 C 1.526268 2.171956 2.163246 2.159227 0.000000 6 C 2.531949 2.830173 2.733383 3.478416 1.547866 7 H 3.414282 3.587972 3.779047 4.279268 2.194010 8 H 2.589176 2.524232 2.660252 3.660470 2.204494 9 C 3.293964 3.894688 3.053912 4.127903 2.434032 10 H 2.853197 3.727902 2.630096 3.428662 2.072773 11 C 3.942631 4.423559 3.318867 4.831626 3.584232 12 H 3.449367 3.875140 2.626940 4.314023 3.532269 13 H 4.580454 4.850145 4.041496 5.568211 4.181003 14 H 4.735921 5.343807 4.031388 5.505590 4.355046 15 C 2.517229 2.778477 3.466010 2.765223 1.524266 16 H 3.464934 3.783024 4.298571 3.754522 2.160617 17 H 2.775069 2.590493 3.771439 3.138391 2.157145 18 H 2.751871 3.104485 3.753582 2.551780 2.162813 19 O 2.405643 3.357422 2.675265 2.653272 1.420063 20 O 4.520872 5.133170 4.388077 5.267915 3.381044 21 O 4.690989 5.320648 4.859670 5.278026 3.273930 22 H 4.088982 4.838142 4.313544 4.531694 2.692741 6 7 8 9 10 6 C 0.000000 7 H 1.088240 0.000000 8 H 1.089578 1.764933 0.000000 9 C 1.533279 2.146860 2.184421 0.000000 10 H 2.064907 2.796935 2.844495 1.223160 0.000000 11 C 2.608511 3.317335 2.669585 1.502984 2.265419 12 H 2.837603 3.761361 2.641184 2.129815 2.531996 13 H 2.900690 3.383462 2.713565 2.137841 3.178121 14 H 3.531565 4.170781 3.734135 2.150117 2.626378 15 C 2.551225 2.592104 3.159049 3.687657 3.397949 16 H 2.773869 2.433493 3.572151 3.749098 3.566013 17 H 2.819876 2.758268 3.093672 4.217765 4.154734 18 H 3.497279 3.651292 4.085127 4.469515 3.922321 19 O 2.357549 2.924533 3.243636 2.361440 1.410286 20 O 2.471375 2.501041 3.251955 1.381973 2.066447 21 O 2.761233 2.424468 3.764662 2.308431 2.534011 22 H 2.653223 2.575178 3.732064 2.287105 2.032751 11 12 13 14 15 11 C 0.000000 12 H 1.088498 0.000000 13 H 1.091917 1.768040 0.000000 14 H 1.088028 1.772167 1.772663 0.000000 15 C 4.974138 5.007260 5.435900 5.755460 0.000000 16 H 5.175250 5.427089 5.574456 5.878755 1.089584 17 H 5.363992 5.325164 5.659067 6.267040 1.090762 18 H 5.729881 5.664007 6.310444 6.434678 1.089566 19 O 3.589135 3.687841 4.417664 4.034739 2.377640 20 O 2.336085 3.271325 2.685068 2.535327 4.308739 21 O 3.624799 4.421703 3.991808 3.886155 3.731580 22 H 3.710780 4.323881 4.293836 3.986911 3.176127 16 17 18 19 20 16 H 0.000000 17 H 1.770622 0.000000 18 H 1.771472 1.768361 0.000000 19 O 2.623120 3.328231 2.652882 0.000000 20 O 4.011594 4.915493 5.106754 3.019262 0.000000 21 O 3.135062 4.447546 4.459419 2.810198 1.420029 22 H 2.694316 4.053568 3.744911 1.960247 1.893025 21 22 21 O 0.000000 22 H 0.979015 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.011429 1.364367 -0.244347 2 1 0 2.473164 1.728364 0.674821 3 1 0 1.322412 2.128165 -0.608995 4 1 0 2.787973 1.224587 -0.995643 5 6 0 1.270323 0.051992 -0.003665 6 6 0 0.066657 0.263796 0.946186 7 1 0 -0.097661 -0.604729 1.580954 8 1 0 0.195270 1.135716 1.586805 9 6 0 -1.135189 0.423331 0.007539 10 1 0 -0.511017 0.291444 -1.036078 11 6 0 -1.905122 1.713624 0.043737 12 1 0 -1.227209 2.546422 -0.134331 13 1 0 -2.362794 1.846633 1.026146 14 1 0 -2.687470 1.725350 -0.712305 15 6 0 2.217450 -1.032563 0.496416 16 1 0 1.680877 -1.970559 0.635864 17 1 0 2.654391 -0.736469 1.450969 18 1 0 3.025540 -1.193679 -0.216456 19 8 0 0.703247 -0.400669 -1.224361 20 8 0 -2.043624 -0.618106 0.009886 21 8 0 -1.378555 -1.871713 -0.041423 22 1 0 -0.655309 -1.704624 -0.679754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2873542 1.2881699 0.9882888 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.9514194579 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. Nuclear repulsion after empirical dispersion term = 517.9364985126 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000133 -0.000552 0.002966 Ang= 0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -461.991433676 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018890 -0.000015505 -0.000000997 2 1 0.000011418 0.000007780 0.000013490 3 1 -0.000006132 0.000007162 -0.000009031 4 1 0.000019822 -0.000001852 -0.000003818 5 6 0.000132039 0.000492592 0.000078044 6 6 -0.000118080 -0.000581512 -0.000120211 7 1 -0.000020525 -0.000014895 0.000077686 8 1 0.000035747 0.000086036 -0.000078896 9 6 0.000029165 0.000456807 0.000035010 10 1 -0.000066419 -0.000167656 -0.000059489 11 6 -0.000001967 -0.000059138 0.000055928 12 1 0.000025261 0.000020554 -0.000013625 13 1 -0.000023388 0.000019763 0.000007016 14 1 -0.000015637 -0.000002280 -0.000013040 15 6 0.000001310 -0.000062176 -0.000051777 16 1 0.000008712 -0.000014586 0.000033913 17 1 0.000007122 0.000022825 0.000003660 18 1 0.000006560 -0.000012262 -0.000012820 19 8 0.000049386 -0.000146568 0.000111999 20 8 0.000239146 -0.000460849 -0.000034563 21 8 -0.000185602 0.000406048 -0.000019020 22 1 -0.000109047 0.000019713 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581512 RMS 0.000147714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514462 RMS 0.000087741 Search for a saddle point. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.27468 0.00121 0.00179 0.00280 0.00360 Eigenvalues --- 0.01320 0.01606 0.03242 0.03532 0.03805 Eigenvalues --- 0.04312 0.04339 0.04370 0.04414 0.04442 Eigenvalues --- 0.04496 0.04567 0.05123 0.06166 0.06554 Eigenvalues --- 0.08234 0.08483 0.09723 0.11931 0.12148 Eigenvalues --- 0.12270 0.12575 0.13460 0.14003 0.14141 Eigenvalues --- 0.14249 0.14614 0.16133 0.17578 0.18856 Eigenvalues --- 0.19441 0.20330 0.22215 0.23033 0.25549 Eigenvalues --- 0.26714 0.28884 0.30468 0.31587 0.32576 Eigenvalues --- 0.32648 0.32751 0.32848 0.32973 0.33134 Eigenvalues --- 0.33425 0.33485 0.33551 0.33670 0.33898 Eigenvalues --- 0.35250 0.37444 0.40373 0.49176 0.59297 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A22 D47 1 0.69443 -0.31002 -0.25745 0.17164 -0.16066 D31 D46 D28 D17 A18 1 0.14852 0.14359 0.13793 0.13159 0.13051 RFO step: Lambda0=2.062441623D-07 Lambda=-1.68964168D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01836169 RMS(Int)= 0.00007773 Iteration 2 RMS(Cart)= 0.00015422 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06194 0.00002 0.00000 0.00002 0.00002 2.06196 R2 2.06240 0.00001 0.00000 0.00003 0.00003 2.06243 R3 2.05885 0.00002 0.00000 0.00003 0.00003 2.05888 R4 2.88423 0.00000 0.00000 -0.00003 -0.00003 2.88420 R5 2.92504 0.00004 0.00000 -0.00154 -0.00154 2.92350 R6 2.88044 0.00005 0.00000 0.00004 0.00004 2.88048 R7 2.68353 -0.00007 0.00000 -0.00057 -0.00057 2.68296 R8 2.05647 0.00006 0.00000 0.00001 0.00001 2.05648 R9 2.05900 0.00003 0.00000 0.00027 0.00027 2.05927 R10 2.89748 0.00012 0.00000 0.00003 0.00003 2.89751 R11 2.31144 0.00003 0.00000 0.00269 0.00269 2.31413 R12 2.84023 -0.00001 0.00000 -0.00042 -0.00042 2.83981 R13 2.61155 0.00006 0.00000 0.00060 0.00060 2.61215 R14 2.05696 0.00003 0.00000 0.00011 0.00011 2.05707 R15 2.06342 0.00002 0.00000 0.00005 0.00005 2.06347 R16 2.05608 0.00002 0.00000 0.00006 0.00006 2.05614 R17 2.05902 0.00001 0.00000 0.00000 0.00000 2.05901 R18 2.06124 0.00001 0.00000 0.00004 0.00004 2.06128 R19 2.05898 0.00002 0.00000 0.00001 0.00001 2.05899 R20 2.68347 -0.00051 0.00000 -0.00275 -0.00275 2.68071 R21 1.85007 -0.00008 0.00000 -0.00085 -0.00085 1.84922 A1 1.89142 0.00000 0.00000 -0.00005 -0.00005 1.89137 A2 1.89873 -0.00001 0.00000 0.00005 0.00005 1.89878 A3 1.93851 0.00001 0.00000 0.00016 0.00016 1.93867 A4 1.88533 0.00000 0.00000 -0.00034 -0.00034 1.88499 A5 1.92613 0.00000 0.00000 0.00053 0.00053 1.92667 A6 1.92252 0.00000 0.00000 -0.00036 -0.00036 1.92215 A7 1.93553 0.00002 0.00000 0.00092 0.00092 1.93645 A8 1.94103 -0.00002 0.00000 0.00004 0.00004 1.94107 A9 1.90968 0.00006 0.00000 0.00098 0.00098 1.91066 A10 1.95976 0.00002 0.00000 0.00054 0.00054 1.96030 A11 1.83442 -0.00002 0.00000 -0.00189 -0.00189 1.83254 A12 1.87900 -0.00006 0.00000 -0.00072 -0.00072 1.87828 A13 1.94567 -0.00001 0.00000 -0.00073 -0.00073 1.94493 A14 1.95898 -0.00022 0.00000 0.00019 0.00019 1.95917 A15 1.82152 0.00039 0.00000 -0.00119 -0.00119 1.82033 A16 1.88972 0.00008 0.00000 0.00098 0.00098 1.89070 A17 1.89840 -0.00002 0.00000 -0.00021 -0.00021 1.89819 A18 1.94894 -0.00022 0.00000 0.00087 0.00087 1.94981 A19 1.68214 0.00007 0.00000 -0.00071 -0.00071 1.68143 A20 2.06703 -0.00010 0.00000 0.00059 0.00059 2.06762 A21 2.02173 0.00008 0.00000 -0.00031 -0.00031 2.02142 A22 1.95468 0.00005 0.00000 0.00162 0.00162 1.95630 A23 1.82930 -0.00008 0.00000 -0.00176 -0.00176 1.82754 A24 1.88616 -0.00001 0.00000 0.00029 0.00029 1.88645 A25 1.91117 -0.00001 0.00000 -0.00006 -0.00006 1.91111 A26 1.91873 0.00004 0.00000 0.00027 0.00027 1.91901 A27 1.93999 -0.00001 0.00000 0.00004 0.00004 1.94003 A28 1.89128 0.00000 0.00000 -0.00014 -0.00014 1.89114 A29 1.90276 0.00000 0.00000 -0.00006 -0.00006 1.90270 A30 1.89915 -0.00002 0.00000 -0.00006 -0.00006 1.89909 A31 1.92680 0.00004 0.00000 0.00004 0.00004 1.92683 A32 1.92077 -0.00003 0.00000 -0.00029 -0.00029 1.92048 A33 1.92987 0.00000 0.00000 0.00003 0.00003 1.92989 A34 1.89543 -0.00001 0.00000 0.00029 0.00029 1.89571 A35 1.89829 -0.00001 0.00000 -0.00010 -0.00010 1.89819 A36 1.89190 0.00001 0.00000 0.00005 0.00005 1.89195 A37 1.93622 0.00008 0.00000 0.00030 0.00030 1.93651 A38 1.79147 -0.00010 0.00000 0.00151 0.00151 1.79297 D1 1.14290 0.00000 0.00000 0.00137 0.00137 1.14427 D2 -1.05109 -0.00002 0.00000 -0.00006 -0.00006 -1.05114 D3 -3.12462 0.00003 0.00000 0.00018 0.00019 -3.12443 D4 -0.95518 0.00000 0.00000 0.00098 0.00098 -0.95420 D5 3.13401 -0.00003 0.00000 -0.00045 -0.00045 3.13356 D6 1.06048 0.00002 0.00000 -0.00021 -0.00021 1.06027 D7 -3.03542 0.00000 0.00000 0.00130 0.00130 -3.03412 D8 1.05378 -0.00003 0.00000 -0.00013 -0.00013 1.05365 D9 -1.01975 0.00002 0.00000 0.00011 0.00011 -1.01964 D10 -2.54865 0.00005 0.00000 -0.02418 -0.02418 -2.57283 D11 -0.42523 -0.00001 0.00000 -0.02330 -0.02330 -0.44852 D12 1.68831 -0.00014 0.00000 -0.02289 -0.02289 1.66542 D13 -0.36518 0.00006 0.00000 -0.02301 -0.02301 -0.38819 D14 1.75825 0.00000 0.00000 -0.02213 -0.02213 1.73612 D15 -2.41140 -0.00013 0.00000 -0.02173 -0.02173 -2.43313 D16 1.67259 -0.00002 0.00000 -0.02471 -0.02471 1.64788 D17 -2.48717 -0.00008 0.00000 -0.02383 -0.02383 -2.51100 D18 -0.37364 -0.00021 0.00000 -0.02343 -0.02343 -0.39706 D19 -3.11272 -0.00002 0.00000 0.00187 0.00187 -3.11085 D20 1.07841 -0.00001 0.00000 0.00168 0.00168 1.08009 D21 -1.01122 0.00000 0.00000 0.00179 0.00179 -1.00943 D22 0.99002 -0.00004 0.00000 0.00022 0.00022 0.99024 D23 -1.10204 -0.00004 0.00000 0.00003 0.00003 -1.10201 D24 3.09152 -0.00003 0.00000 0.00014 0.00014 3.09165 D25 -1.02087 0.00001 0.00000 0.00264 0.00264 -1.01823 D26 -3.11293 0.00001 0.00000 0.00245 0.00245 -3.11048 D27 1.08063 0.00002 0.00000 0.00256 0.00256 1.08319 D28 0.00559 0.00017 0.00000 0.02023 0.02023 0.02583 D29 -2.07624 0.00010 0.00000 0.01849 0.01849 -2.05775 D30 1.92324 0.00014 0.00000 0.01773 0.01773 1.94096 D31 -2.07298 -0.00001 0.00000 0.02181 0.02181 -2.05117 D32 2.12837 -0.00008 0.00000 0.02007 0.02007 2.14844 D33 -0.15534 -0.00004 0.00000 0.01931 0.01931 -0.13603 D34 2.12579 0.00003 0.00000 0.02020 0.02020 2.14598 D35 0.04395 -0.00004 0.00000 0.01845 0.01845 0.06241 D36 -2.23976 0.00000 0.00000 0.01769 0.01769 -2.22206 D37 0.97179 0.00003 0.00000 -0.00388 -0.00388 0.96792 D38 -1.10417 0.00002 0.00000 -0.00383 -0.00383 -1.10800 D39 3.07517 0.00002 0.00000 -0.00396 -0.00396 3.07120 D40 -0.96188 -0.00004 0.00000 -0.00452 -0.00452 -0.96640 D41 -3.03784 -0.00005 0.00000 -0.00447 -0.00447 -3.04232 D42 1.14149 -0.00005 0.00000 -0.00460 -0.00460 1.13689 D43 -2.96809 0.00003 0.00000 -0.00345 -0.00345 -2.97154 D44 1.23913 0.00002 0.00000 -0.00341 -0.00341 1.23572 D45 -0.86472 0.00002 0.00000 -0.00354 -0.00354 -0.86825 D46 -0.78847 -0.00012 0.00000 -0.00158 -0.00158 -0.79005 D47 1.04093 -0.00004 0.00000 -0.00354 -0.00354 1.03739 D48 3.12814 -0.00003 0.00000 -0.00244 -0.00244 3.12569 D49 -0.70589 -0.00010 0.00000 0.00332 0.00332 -0.70257 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.054261 0.001800 NO RMS Displacement 0.018366 0.001200 NO Predicted change in Energy=-8.417484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973541 1.393890 -0.253888 2 1 0 2.425748 1.780472 0.660800 3 1 0 1.265057 2.135365 -0.627251 4 1 0 2.753337 1.265713 -1.003906 5 6 0 1.267341 0.065262 0.002001 6 6 0 0.057863 0.254858 0.947824 7 1 0 -0.097555 -0.620702 1.575131 8 1 0 0.172350 1.124112 1.594958 9 6 0 -1.141189 0.404269 0.003928 10 1 0 -0.512172 0.262667 -1.037176 11 6 0 -1.914182 1.692785 0.026316 12 1 0 -1.236882 2.525970 -0.152631 13 1 0 -2.378974 1.831494 1.004612 14 1 0 -2.691334 1.697776 -0.735189 15 6 0 2.242806 -0.988281 0.513820 16 1 0 1.731577 -1.938951 0.662346 17 1 0 2.670562 -0.670524 1.465587 18 1 0 3.055685 -1.134844 -0.196753 19 8 0 0.712016 -0.417134 -1.212339 20 8 0 -2.047074 -0.639780 0.011481 21 8 0 -1.379643 -1.890846 -0.029928 22 1 0 -0.653474 -1.726919 -0.665064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091142 0.000000 3 H 1.091391 1.769810 0.000000 4 H 1.089512 1.773002 1.764409 0.000000 5 C 1.526253 2.172065 2.163628 2.158961 0.000000 6 C 2.532060 2.831388 2.733950 3.478025 1.547051 7 H 3.419551 3.601208 3.781944 4.282240 2.192767 8 H 2.595246 2.526116 2.674855 3.665465 2.204015 9 C 3.278317 3.879234 3.030693 4.114018 2.432272 10 H 2.841122 3.717288 2.614111 3.416249 2.070151 11 C 3.909251 4.386941 3.275757 4.798904 3.573725 12 H 3.405682 3.825218 2.576341 4.270217 3.514274 13 H 4.551891 4.817278 4.004282 5.540295 4.173778 14 H 4.699474 5.304729 3.981979 5.468393 4.345072 15 C 2.517264 2.778680 3.466295 2.764891 1.524285 16 H 3.464948 3.783647 4.298925 3.753700 2.160658 17 H 2.775651 2.591331 3.772059 3.139150 2.156965 18 H 2.751144 3.103431 3.753124 2.550605 2.162852 19 O 2.406218 3.357827 2.676460 2.653754 1.419759 20 O 4.513489 5.126927 4.368023 5.263636 3.388588 21 O 4.699308 5.332606 4.854030 5.290938 3.291490 22 H 4.099967 4.851940 4.312706 4.547200 2.710429 6 7 8 9 10 6 C 0.000000 7 H 1.088244 0.000000 8 H 1.089721 1.765678 0.000000 9 C 1.533294 2.146723 2.185162 0.000000 10 H 2.065242 2.788619 2.852856 1.224586 0.000000 11 C 2.608788 3.324332 2.671636 1.502761 2.267573 12 H 2.836426 3.766268 2.646735 2.129620 2.535777 13 H 2.902961 3.397592 2.712591 2.137861 3.180420 14 H 3.531661 4.176195 3.736222 2.149977 2.626686 15 C 2.551025 2.595917 3.149262 3.694674 3.400054 16 H 2.774097 2.432422 3.561363 3.765234 3.573501 17 H 2.819682 2.770732 3.078721 4.221502 4.155053 18 H 3.496893 3.653332 4.077589 4.474695 3.922875 19 O 2.354951 2.909783 3.247706 2.363975 1.411187 20 O 2.471413 2.499199 3.247239 1.382290 2.066402 21 O 2.761607 2.415208 3.760174 2.307718 2.530746 22 H 2.652329 2.559539 3.730692 2.286346 2.029011 11 12 13 14 15 11 C 0.000000 12 H 1.088556 0.000000 13 H 1.091941 1.768017 0.000000 14 H 1.088063 1.772205 1.772670 0.000000 15 C 4.970546 4.990225 5.436255 5.755055 0.000000 16 H 5.185133 5.423233 5.588384 5.894152 1.089582 17 H 5.355055 5.301351 5.654238 6.261165 1.090782 18 H 5.722309 5.641775 6.306977 6.429764 1.089572 19 O 3.589282 3.685518 4.418758 4.035258 2.376795 20 O 2.336395 3.271898 2.683965 2.537076 4.333229 21 O 3.623715 4.420826 3.990583 3.885374 3.772589 22 H 3.709686 4.323195 4.292724 3.985765 3.213067 16 17 18 19 20 16 H 0.000000 17 H 1.770818 0.000000 18 H 1.771412 1.768414 0.000000 19 O 2.621045 3.327371 2.653169 0.000000 20 O 4.048417 4.936747 5.130945 3.026530 0.000000 21 O 3.187671 4.486637 4.502388 2.818680 1.418572 22 H 2.737782 4.087159 3.785199 1.969672 1.892539 21 22 21 O 0.000000 22 H 0.978566 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.000773 1.362989 -0.250587 2 1 0 2.462540 1.733878 0.665821 3 1 0 1.304122 2.119806 -0.615333 4 1 0 2.775836 1.227647 -1.004242 5 6 0 1.272369 0.044712 -0.003563 6 6 0 0.069381 0.247266 0.947835 7 1 0 -0.099264 -0.630752 1.568252 8 1 0 0.201033 1.108877 1.601888 9 6 0 -1.129878 0.425497 0.009216 10 1 0 -0.506726 0.281823 -1.035126 11 6 0 -1.880250 1.727016 0.045029 12 1 0 -1.189120 2.549792 -0.129136 13 1 0 -2.339451 1.865476 1.025997 14 1 0 -2.659608 1.751973 -0.713823 15 6 0 2.230966 -1.029930 0.496118 16 1 0 1.703740 -1.972798 0.638323 17 1 0 2.667205 -0.727742 1.449105 18 1 0 3.038912 -1.184564 -0.218359 19 8 0 0.704881 -0.417641 -1.220076 20 8 0 -2.053771 -0.602678 0.010976 21 8 0 -1.408352 -1.864758 -0.043191 22 1 0 -0.681458 -1.708093 -0.679330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2882077 1.2859399 0.9868442 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.8426611801 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. Nuclear repulsion after empirical dispersion term = 517.8277296567 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.92D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000211 -0.000604 0.002336 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -461.991437701 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021829 0.000008797 0.000017928 2 1 0.000001657 0.000000825 0.000005245 3 1 0.000052603 -0.000012685 -0.000006583 4 1 0.000005140 -0.000001992 0.000007842 5 6 -0.000052025 0.000018118 0.000018122 6 6 0.000060569 0.000025467 0.000039769 7 1 -0.000009681 -0.000023987 0.000005192 8 1 -0.000017654 0.000010028 0.000000016 9 6 0.000214880 -0.000140129 -0.000361464 10 1 -0.000259972 0.000106631 0.000301004 11 6 -0.000004941 0.000020383 -0.000015882 12 1 -0.000049302 -0.000001714 0.000004625 13 1 0.000011471 -0.000010130 -0.000002825 14 1 -0.000000804 -0.000001591 0.000002216 15 6 0.000002014 -0.000017232 -0.000006669 16 1 -0.000003196 0.000006678 0.000012908 17 1 0.000009140 0.000003127 -0.000001573 18 1 -0.000002422 -0.000003842 -0.000003239 19 8 0.000035494 -0.000023204 -0.000016188 20 8 -0.000187509 0.000328637 0.000017303 21 8 0.000118307 -0.000305483 0.000054626 22 1 0.000054400 0.000013298 -0.000072375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361464 RMS 0.000099137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403257 RMS 0.000063853 Search for a saddle point. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.27519 0.00163 0.00196 0.00278 0.00360 Eigenvalues --- 0.01320 0.01608 0.03241 0.03533 0.03808 Eigenvalues --- 0.04313 0.04340 0.04371 0.04416 0.04457 Eigenvalues --- 0.04502 0.04567 0.05117 0.06166 0.06554 Eigenvalues --- 0.08232 0.08483 0.09722 0.11931 0.12148 Eigenvalues --- 0.12270 0.12577 0.13463 0.14002 0.14146 Eigenvalues --- 0.14249 0.14614 0.16132 0.17583 0.18857 Eigenvalues --- 0.19474 0.20371 0.22222 0.23033 0.25549 Eigenvalues --- 0.26714 0.28885 0.30467 0.31609 0.32578 Eigenvalues --- 0.32648 0.32752 0.32848 0.32974 0.33134 Eigenvalues --- 0.33425 0.33485 0.33550 0.33669 0.33896 Eigenvalues --- 0.35273 0.37456 0.40375 0.49172 0.59279 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A22 D47 1 0.69408 -0.30962 -0.25745 0.17153 -0.16019 D31 D46 D17 D28 A18 1 0.14410 0.14383 0.13613 0.13423 0.13006 RFO step: Lambda0=7.604860899D-07 Lambda=-4.23329240D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00732956 RMS(Int)= 0.00001287 Iteration 2 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06196 0.00000 0.00000 0.00001 0.00001 2.06197 R2 2.06243 -0.00004 0.00000 -0.00007 -0.00007 2.06236 R3 2.05888 0.00000 0.00000 0.00002 0.00002 2.05890 R4 2.88420 0.00003 0.00000 -0.00005 -0.00005 2.88415 R5 2.92350 0.00005 0.00000 0.00054 0.00054 2.92404 R6 2.88048 0.00001 0.00000 0.00010 0.00010 2.88058 R7 2.68296 0.00001 0.00000 0.00045 0.00045 2.68340 R8 2.05648 0.00002 0.00000 0.00005 0.00005 2.05653 R9 2.05927 0.00001 0.00000 -0.00002 -0.00002 2.05925 R10 2.89751 0.00012 0.00000 -0.00001 -0.00001 2.89750 R11 2.31413 -0.00040 0.00000 -0.00055 -0.00055 2.31358 R12 2.83981 0.00003 0.00000 0.00011 0.00011 2.83992 R13 2.61215 -0.00002 0.00000 -0.00018 -0.00018 2.61197 R14 2.05707 -0.00003 0.00000 -0.00007 -0.00007 2.05701 R15 2.06347 -0.00001 0.00000 0.00000 0.00000 2.06347 R16 2.05614 0.00000 0.00000 -0.00001 -0.00001 2.05613 R17 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R18 2.06128 0.00000 0.00000 0.00001 0.00001 2.06129 R19 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R20 2.68071 0.00034 0.00000 0.00113 0.00113 2.68184 R21 1.84922 0.00009 0.00000 0.00028 0.00028 1.84950 A1 1.89137 -0.00001 0.00000 0.00010 0.00010 1.89147 A2 1.89878 0.00000 0.00000 -0.00012 -0.00012 1.89866 A3 1.93867 0.00000 0.00000 -0.00008 -0.00008 1.93859 A4 1.88499 -0.00002 0.00000 0.00003 0.00003 1.88501 A5 1.92667 0.00005 0.00000 0.00005 0.00005 1.92672 A6 1.92215 -0.00001 0.00000 0.00002 0.00002 1.92218 A7 1.93645 0.00009 0.00000 0.00026 0.00026 1.93671 A8 1.94107 -0.00006 0.00000 -0.00028 -0.00028 1.94079 A9 1.91066 0.00000 0.00000 -0.00013 -0.00013 1.91054 A10 1.96030 -0.00004 0.00000 -0.00016 -0.00016 1.96014 A11 1.83254 0.00001 0.00000 0.00033 0.00033 1.83287 A12 1.87828 0.00000 0.00000 0.00000 0.00000 1.87828 A13 1.94493 -0.00008 0.00000 0.00063 0.00063 1.94556 A14 1.95917 -0.00002 0.00000 -0.00037 -0.00037 1.95880 A15 1.82033 0.00021 0.00000 0.00047 0.00047 1.82080 A16 1.89070 0.00004 0.00000 -0.00016 -0.00016 1.89053 A17 1.89819 -0.00008 0.00000 0.00034 0.00034 1.89853 A18 1.94981 -0.00006 0.00000 -0.00087 -0.00087 1.94894 A19 1.68143 0.00005 0.00000 -0.00025 -0.00025 1.68119 A20 2.06762 0.00003 0.00000 0.00015 0.00015 2.06776 A21 2.02142 -0.00003 0.00000 0.00012 0.00012 2.02154 A22 1.95630 -0.00004 0.00000 0.00017 0.00017 1.95647 A23 1.82754 0.00001 0.00000 0.00029 0.00029 1.82783 A24 1.88645 -0.00003 0.00000 -0.00039 -0.00039 1.88606 A25 1.91111 0.00006 0.00000 0.00036 0.00036 1.91147 A26 1.91901 -0.00003 0.00000 -0.00018 -0.00018 1.91882 A27 1.94003 -0.00001 0.00000 -0.00013 -0.00013 1.93990 A28 1.89114 -0.00001 0.00000 0.00000 0.00000 1.89115 A29 1.90270 -0.00002 0.00000 -0.00002 -0.00002 1.90268 A30 1.89909 0.00001 0.00000 -0.00003 -0.00003 1.89906 A31 1.92683 0.00000 0.00000 0.00015 0.00015 1.92698 A32 1.92048 0.00000 0.00000 0.00015 0.00015 1.92063 A33 1.92989 0.00000 0.00000 -0.00019 -0.00019 1.92970 A34 1.89571 0.00000 0.00000 -0.00011 -0.00011 1.89560 A35 1.89819 0.00000 0.00000 0.00006 0.00006 1.89826 A36 1.89195 0.00000 0.00000 -0.00007 -0.00007 1.89188 A37 1.93651 -0.00004 0.00000 -0.00011 -0.00011 1.93640 A38 1.79297 -0.00001 0.00000 -0.00072 -0.00072 1.79225 D1 1.14427 -0.00003 0.00000 -0.00183 -0.00183 1.14244 D2 -1.05114 0.00000 0.00000 -0.00160 -0.00160 -1.05274 D3 -3.12443 0.00003 0.00000 -0.00135 -0.00135 -3.12578 D4 -0.95420 -0.00004 0.00000 -0.00194 -0.00194 -0.95614 D5 3.13356 -0.00001 0.00000 -0.00171 -0.00171 3.13185 D6 1.06027 0.00002 0.00000 -0.00146 -0.00146 1.05882 D7 -3.03412 -0.00004 0.00000 -0.00202 -0.00202 -3.03614 D8 1.05365 -0.00001 0.00000 -0.00179 -0.00179 1.05186 D9 -1.01964 0.00002 0.00000 -0.00154 -0.00154 -1.02118 D10 -2.57283 0.00005 0.00000 0.00987 0.00987 -2.56296 D11 -0.44852 0.00002 0.00000 0.00985 0.00985 -0.43867 D12 1.66542 0.00006 0.00000 0.00889 0.00889 1.67430 D13 -0.38819 0.00001 0.00000 0.00958 0.00958 -0.37861 D14 1.73612 -0.00002 0.00000 0.00956 0.00956 1.74567 D15 -2.43313 0.00002 0.00000 0.00860 0.00860 -2.42453 D16 1.64788 -0.00001 0.00000 0.00969 0.00969 1.65757 D17 -2.51100 -0.00003 0.00000 0.00967 0.00967 -2.50133 D18 -0.39706 0.00001 0.00000 0.00871 0.00871 -0.38835 D19 -3.11085 0.00001 0.00000 -0.00331 -0.00331 -3.11415 D20 1.08009 0.00002 0.00000 -0.00337 -0.00337 1.07672 D21 -1.00943 0.00002 0.00000 -0.00326 -0.00326 -1.01269 D22 0.99024 -0.00003 0.00000 -0.00332 -0.00332 0.98692 D23 -1.10201 -0.00003 0.00000 -0.00338 -0.00338 -1.10539 D24 3.09165 -0.00002 0.00000 -0.00326 -0.00326 3.08839 D25 -1.01823 -0.00001 0.00000 -0.00363 -0.00363 -1.02186 D26 -3.11048 -0.00001 0.00000 -0.00369 -0.00369 -3.11417 D27 1.08319 -0.00001 0.00000 -0.00358 -0.00358 1.07961 D28 0.02583 -0.00006 0.00000 -0.00655 -0.00655 0.01928 D29 -2.05775 -0.00006 0.00000 -0.00665 -0.00665 -2.06440 D30 1.94096 -0.00002 0.00000 -0.00632 -0.00632 1.93464 D31 -2.05117 -0.00004 0.00000 -0.00769 -0.00769 -2.05886 D32 2.14844 -0.00004 0.00000 -0.00779 -0.00779 2.14064 D33 -0.13603 0.00000 0.00000 -0.00746 -0.00746 -0.14350 D34 2.14598 0.00000 0.00000 -0.00718 -0.00718 2.13880 D35 0.06241 0.00000 0.00000 -0.00728 -0.00728 0.05513 D36 -2.22206 0.00004 0.00000 -0.00695 -0.00695 -2.22901 D37 0.96792 0.00003 0.00000 0.00254 0.00254 0.97046 D38 -1.10800 0.00003 0.00000 0.00242 0.00242 -1.10558 D39 3.07120 0.00004 0.00000 0.00266 0.00266 3.07387 D40 -0.96640 -0.00003 0.00000 0.00264 0.00264 -0.96375 D41 -3.04232 -0.00003 0.00000 0.00253 0.00253 -3.03979 D42 1.13689 -0.00002 0.00000 0.00277 0.00277 1.13966 D43 -2.97154 0.00000 0.00000 0.00244 0.00244 -2.96910 D44 1.23572 -0.00001 0.00000 0.00232 0.00232 1.23805 D45 -0.86825 0.00001 0.00000 0.00256 0.00256 -0.86569 D46 -0.79005 -0.00003 0.00000 0.00092 0.00092 -0.78913 D47 1.03739 0.00003 0.00000 0.00084 0.00084 1.03823 D48 3.12569 -0.00002 0.00000 0.00099 0.00099 3.12669 D49 -0.70257 -0.00003 0.00000 -0.00262 -0.00262 -0.70519 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.022382 0.001800 NO RMS Displacement 0.007329 0.001200 NO Predicted change in Energy=-1.736394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980437 1.393028 -0.252020 2 1 0 2.432632 1.776603 0.663942 3 1 0 1.276213 2.138104 -0.626159 4 1 0 2.761218 1.261903 -1.000515 5 6 0 1.267602 0.067479 0.001273 6 6 0 0.058446 0.261015 0.947174 7 1 0 -0.095850 -0.610812 1.579976 8 1 0 0.172709 1.134206 1.589006 9 6 0 -1.141819 0.404925 0.003970 10 1 0 -0.512613 0.266468 -1.037100 11 6 0 -1.921114 1.689698 0.026942 12 1 0 -1.248726 2.526218 -0.154730 13 1 0 -2.383995 1.827022 1.006339 14 1 0 -2.700345 1.689801 -0.732448 15 6 0 2.237964 -0.991441 0.511855 16 1 0 1.721689 -1.939150 0.661849 17 1 0 2.669425 -0.675789 1.462658 18 1 0 3.048632 -1.142849 -0.200239 19 8 0 0.710838 -0.410273 -1.214520 20 8 0 -2.042942 -0.643112 0.011942 21 8 0 -1.369460 -1.891635 -0.028680 22 1 0 -0.645535 -1.724761 -0.665838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091146 0.000000 3 H 1.091352 1.769845 0.000000 4 H 1.089521 1.772936 1.764401 0.000000 5 C 1.526227 2.171988 2.163616 2.158961 0.000000 6 C 2.532503 2.830899 2.735287 3.478541 1.547335 7 H 3.417975 3.596122 3.782344 4.281218 2.193487 8 H 2.593115 2.525009 2.670672 3.663646 2.203995 9 C 3.284868 3.885070 3.041028 4.120328 2.432938 10 H 2.846187 3.721360 2.621410 3.422017 2.070503 11 C 3.922746 4.400958 3.294011 4.812786 3.577732 12 H 3.423606 3.845067 2.597728 4.288763 3.521596 13 H 4.562903 4.829045 4.019819 5.551580 4.176160 14 H 4.714722 5.320234 4.003159 5.484854 4.349124 15 C 2.517045 2.779045 3.466135 2.763804 1.524338 16 H 3.464898 3.783155 4.299001 3.753773 2.160814 17 H 2.773956 2.590028 3.771232 3.135330 2.157128 18 H 2.752162 3.106359 3.753336 2.550663 2.162769 19 O 2.406279 3.357920 2.675826 2.654436 1.419995 20 O 4.516981 5.129414 4.377113 5.266318 3.385964 21 O 4.696882 5.328377 4.857506 5.286943 3.285289 22 H 4.097265 4.847988 4.314675 4.542922 2.705043 6 7 8 9 10 6 C 0.000000 7 H 1.088268 0.000000 8 H 1.089709 1.765585 0.000000 9 C 1.533290 2.146990 2.184530 0.000000 10 H 2.064820 2.791487 2.849398 1.224295 0.000000 11 C 2.608950 3.322025 2.670714 1.502820 2.267519 12 H 2.837963 3.765539 2.645523 2.129905 2.535135 13 H 2.901964 3.392300 2.712237 2.137780 3.180102 14 H 3.531782 4.174148 3.735274 2.149934 2.627710 15 C 2.551166 2.594697 3.153396 3.691981 3.398127 16 H 2.772817 2.431232 3.564333 3.758613 3.569774 17 H 2.821443 2.768525 3.086363 4.221528 4.154757 18 H 3.496942 3.652396 4.081337 4.471821 3.920328 19 O 2.355666 2.915505 3.245728 2.362542 1.409357 20 O 2.471423 2.500187 3.248861 1.382197 2.066333 21 O 2.761360 2.418753 3.761769 2.308046 2.531503 22 H 2.653433 2.566460 3.731961 2.287030 2.029901 11 12 13 14 15 11 C 0.000000 12 H 1.088521 0.000000 13 H 1.091942 1.767991 0.000000 14 H 1.088059 1.772160 1.772650 0.000000 15 C 4.972080 4.997526 5.436061 5.755366 0.000000 16 H 5.180893 5.424912 5.582058 5.887931 1.089583 17 H 5.360024 5.312316 5.657680 6.264897 1.090789 18 H 5.724798 5.650788 6.307884 6.431009 1.089580 19 O 3.588631 3.685922 4.417657 4.034708 2.377023 20 O 2.336037 3.271577 2.684531 2.535504 4.324049 21 O 3.623998 4.421300 3.991110 3.885000 3.757132 22 H 3.710199 4.323875 4.293435 3.985714 3.199889 16 17 18 19 20 16 H 0.000000 17 H 1.770757 0.000000 18 H 1.771459 1.768381 0.000000 19 O 2.622984 3.327739 2.651549 0.000000 20 O 4.034171 4.930724 5.120437 3.023528 0.000000 21 O 3.167695 4.473809 4.484379 2.815722 1.419167 22 H 2.722584 4.076739 3.768590 1.966896 1.892642 21 22 21 O 0.000000 22 H 0.978716 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.005756 1.363176 -0.247791 2 1 0 2.466655 1.731597 0.670053 3 1 0 1.313018 2.122900 -0.613830 4 1 0 2.782290 1.225336 -0.999490 5 6 0 1.271684 0.047572 -0.003471 6 6 0 0.068389 0.253277 0.947324 7 1 0 -0.098699 -0.621089 1.573339 8 1 0 0.198811 1.119103 1.596016 9 6 0 -1.131789 0.424877 0.008652 10 1 0 -0.507698 0.284644 -1.035256 11 6 0 -1.889589 1.722156 0.044364 12 1 0 -1.203886 2.548893 -0.132257 13 1 0 -2.347559 1.859011 1.026133 14 1 0 -2.670697 1.741471 -0.712847 15 6 0 2.225670 -1.031484 0.495685 16 1 0 1.694130 -1.971716 0.639283 17 1 0 2.664800 -0.730920 1.447866 18 1 0 3.031844 -1.190401 -0.219865 19 8 0 0.703882 -0.410791 -1.221622 20 8 0 -2.050160 -0.608110 0.010467 21 8 0 -1.397604 -1.867245 -0.042305 22 1 0 -0.672680 -1.707118 -0.680059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2881099 1.2865960 0.9872736 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.8735154536 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. Nuclear repulsion after empirical dispersion term = 517.8585907936 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.92D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000213 -0.000779 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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(UwB97XD) = -461.991439580 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000072 -0.000001330 0.000005812 2 1 -0.000000270 0.000000368 0.000003792 3 1 -0.000001478 0.000003644 0.000000996 4 1 0.000001668 0.000000686 0.000002925 5 6 -0.000001241 -0.000007115 0.000005073 6 6 0.000005409 -0.000000183 0.000006880 7 1 -0.000005140 -0.000001892 0.000000511 8 1 -0.000003451 0.000001008 -0.000000516 9 6 0.000012129 -0.000007654 -0.000030549 10 1 -0.000030231 0.000003642 0.000028627 11 6 0.000005767 0.000002282 -0.000005631 12 1 0.000002179 -0.000000838 -0.000002240 13 1 0.000000216 -0.000001400 -0.000001878 14 1 -0.000000064 0.000000712 -0.000002732 15 6 -0.000002322 0.000000674 -0.000002986 16 1 -0.000000267 -0.000000271 0.000002127 17 1 0.000000479 0.000000084 0.000002436 18 1 0.000000552 -0.000001768 0.000001524 19 8 0.000014806 0.000003832 -0.000002127 20 8 0.000003989 0.000004227 -0.000006973 21 8 -0.000013314 -0.000004543 0.000014908 22 1 0.000010512 0.000005836 -0.000019980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030549 RMS 0.000008323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041778 RMS 0.000006646 Search for a saddle point. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.27148 0.00158 0.00198 0.00257 0.00361 Eigenvalues --- 0.01320 0.01609 0.03248 0.03532 0.03810 Eigenvalues --- 0.04313 0.04340 0.04371 0.04416 0.04458 Eigenvalues --- 0.04503 0.04566 0.05108 0.06166 0.06551 Eigenvalues --- 0.08230 0.08483 0.09710 0.11931 0.12148 Eigenvalues --- 0.12270 0.12577 0.13461 0.14001 0.14147 Eigenvalues --- 0.14249 0.14614 0.16133 0.17587 0.18860 Eigenvalues --- 0.19458 0.20358 0.22218 0.23035 0.25549 Eigenvalues --- 0.26714 0.28885 0.30464 0.31594 0.32577 Eigenvalues --- 0.32648 0.32752 0.32848 0.32973 0.33134 Eigenvalues --- 0.33425 0.33486 0.33548 0.33665 0.33896 Eigenvalues --- 0.35269 0.37452 0.40370 0.49165 0.59241 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A22 D47 1 0.69323 -0.30944 -0.25785 0.17159 -0.16012 D31 D46 D17 D28 A18 1 0.14523 0.14398 0.13586 0.13471 0.13033 RFO step: Lambda0=9.227666270D-09 Lambda=-3.05349148D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034190 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R2 2.06236 0.00000 0.00000 0.00001 0.00001 2.06237 R3 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 R4 2.88415 0.00000 0.00000 0.00002 0.00002 2.88417 R5 2.92404 0.00001 0.00000 0.00001 0.00001 2.92405 R6 2.88058 0.00000 0.00000 -0.00002 -0.00002 2.88056 R7 2.68340 0.00000 0.00000 0.00001 0.00001 2.68342 R8 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R9 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R10 2.89750 0.00001 0.00000 0.00001 0.00001 2.89751 R11 2.31358 -0.00004 0.00000 -0.00001 -0.00001 2.31358 R12 2.83992 0.00000 0.00000 -0.00002 -0.00002 2.83990 R13 2.61197 0.00000 0.00000 -0.00003 -0.00003 2.61194 R14 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R15 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R16 2.05613 0.00000 0.00000 0.00000 0.00000 2.05614 R17 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R18 2.06129 0.00000 0.00000 0.00000 0.00000 2.06130 R19 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R20 2.68184 0.00000 0.00000 0.00003 0.00003 2.68186 R21 1.84950 0.00002 0.00000 0.00001 0.00001 1.84952 A1 1.89147 0.00000 0.00000 -0.00001 -0.00001 1.89146 A2 1.89866 0.00000 0.00000 0.00000 0.00000 1.89866 A3 1.93859 0.00000 0.00000 0.00001 0.00001 1.93860 A4 1.88501 0.00000 0.00000 -0.00001 -0.00001 1.88500 A5 1.92672 0.00000 0.00000 0.00000 0.00000 1.92672 A6 1.92218 0.00000 0.00000 0.00001 0.00001 1.92218 A7 1.93671 -0.00001 0.00000 -0.00005 -0.00005 1.93666 A8 1.94079 0.00000 0.00000 0.00000 0.00000 1.94078 A9 1.91054 0.00000 0.00000 -0.00001 -0.00001 1.91052 A10 1.96014 0.00001 0.00000 0.00007 0.00007 1.96021 A11 1.83287 0.00001 0.00000 0.00000 0.00000 1.83287 A12 1.87828 0.00000 0.00000 -0.00001 -0.00001 1.87827 A13 1.94556 0.00000 0.00000 0.00003 0.00003 1.94559 A14 1.95880 -0.00001 0.00000 0.00003 0.00003 1.95883 A15 1.82080 0.00002 0.00000 -0.00007 -0.00007 1.82074 A16 1.89053 0.00000 0.00000 0.00003 0.00003 1.89057 A17 1.89853 -0.00001 0.00000 0.00000 0.00000 1.89853 A18 1.94894 -0.00001 0.00000 -0.00002 -0.00002 1.94892 A19 1.68119 0.00001 0.00000 -0.00004 -0.00004 1.68114 A20 2.06776 -0.00001 0.00000 -0.00001 -0.00001 2.06776 A21 2.02154 0.00000 0.00000 0.00006 0.00006 2.02159 A22 1.95647 -0.00001 0.00000 -0.00011 -0.00011 1.95636 A23 1.82783 0.00000 0.00000 -0.00001 -0.00001 1.82782 A24 1.88606 0.00000 0.00000 0.00008 0.00008 1.88614 A25 1.91147 0.00000 0.00000 -0.00003 -0.00003 1.91144 A26 1.91882 0.00000 0.00000 0.00000 0.00000 1.91883 A27 1.93990 0.00000 0.00000 0.00001 0.00001 1.93991 A28 1.89115 0.00000 0.00000 0.00000 0.00000 1.89115 A29 1.90268 0.00000 0.00000 0.00000 0.00000 1.90268 A30 1.89906 0.00000 0.00000 0.00001 0.00001 1.89907 A31 1.92698 0.00000 0.00000 0.00002 0.00002 1.92700 A32 1.92063 0.00000 0.00000 0.00002 0.00002 1.92065 A33 1.92970 0.00000 0.00000 -0.00003 -0.00003 1.92968 A34 1.89560 0.00000 0.00000 0.00001 0.00001 1.89561 A35 1.89826 0.00000 0.00000 -0.00001 -0.00001 1.89824 A36 1.89188 0.00000 0.00000 -0.00001 -0.00001 1.89187 A37 1.93640 0.00000 0.00000 -0.00005 -0.00005 1.93635 A38 1.79225 -0.00001 0.00000 -0.00002 -0.00002 1.79223 D1 1.14244 0.00000 0.00000 -0.00004 -0.00004 1.14241 D2 -1.05274 0.00000 0.00000 -0.00010 -0.00010 -1.05284 D3 -3.12578 0.00000 0.00000 -0.00007 -0.00007 -3.12586 D4 -0.95614 0.00000 0.00000 -0.00004 -0.00004 -0.95618 D5 3.13185 0.00000 0.00000 -0.00010 -0.00010 3.13176 D6 1.05882 0.00000 0.00000 -0.00007 -0.00007 1.05874 D7 -3.03614 0.00000 0.00000 -0.00003 -0.00003 -3.03617 D8 1.05186 0.00000 0.00000 -0.00009 -0.00009 1.05177 D9 -1.02118 0.00000 0.00000 -0.00006 -0.00006 -1.02124 D10 -2.56296 0.00000 0.00000 -0.00011 -0.00011 -2.56307 D11 -0.43867 0.00000 0.00000 -0.00003 -0.00003 -0.43870 D12 1.67430 0.00000 0.00000 -0.00008 -0.00008 1.67422 D13 -0.37861 0.00000 0.00000 -0.00010 -0.00010 -0.37871 D14 1.74567 0.00000 0.00000 -0.00001 -0.00001 1.74566 D15 -2.42453 0.00000 0.00000 -0.00007 -0.00007 -2.42460 D16 1.65757 0.00000 0.00000 -0.00007 -0.00007 1.65750 D17 -2.50133 0.00000 0.00000 0.00001 0.00001 -2.50132 D18 -0.38835 0.00000 0.00000 -0.00004 -0.00004 -0.38839 D19 -3.11415 0.00000 0.00000 -0.00038 -0.00038 -3.11454 D20 1.07672 0.00000 0.00000 -0.00042 -0.00042 1.07630 D21 -1.01269 0.00000 0.00000 -0.00040 -0.00040 -1.01309 D22 0.98692 0.00000 0.00000 -0.00038 -0.00038 0.98654 D23 -1.10539 0.00000 0.00000 -0.00041 -0.00041 -1.10580 D24 3.08839 0.00000 0.00000 -0.00040 -0.00040 3.08799 D25 -1.02186 -0.00001 0.00000 -0.00041 -0.00041 -1.02227 D26 -3.11417 -0.00001 0.00000 -0.00044 -0.00044 -3.11461 D27 1.07961 -0.00001 0.00000 -0.00043 -0.00043 1.07918 D28 0.01928 0.00001 0.00000 0.00029 0.00029 0.01956 D29 -2.06440 0.00001 0.00000 0.00045 0.00045 -2.06395 D30 1.93464 0.00001 0.00000 0.00027 0.00027 1.93492 D31 -2.05886 0.00000 0.00000 0.00029 0.00029 -2.05857 D32 2.14064 0.00000 0.00000 0.00046 0.00046 2.14110 D33 -0.14350 0.00000 0.00000 0.00028 0.00028 -0.14322 D34 2.13880 0.00000 0.00000 0.00027 0.00027 2.13907 D35 0.05513 0.00000 0.00000 0.00043 0.00043 0.05556 D36 -2.22901 0.00000 0.00000 0.00025 0.00025 -2.22876 D37 0.97046 0.00000 0.00000 0.00022 0.00022 0.97068 D38 -1.10558 0.00000 0.00000 0.00023 0.00023 -1.10535 D39 3.07387 0.00000 0.00000 0.00022 0.00022 3.07409 D40 -0.96375 0.00000 0.00000 0.00037 0.00037 -0.96339 D41 -3.03979 0.00000 0.00000 0.00038 0.00038 -3.03941 D42 1.13966 0.00000 0.00000 0.00036 0.00036 1.14002 D43 -2.96910 0.00000 0.00000 0.00038 0.00038 -2.96872 D44 1.23805 0.00000 0.00000 0.00040 0.00040 1.23844 D45 -0.86569 0.00000 0.00000 0.00038 0.00038 -0.86531 D46 -0.78913 -0.00001 0.00000 0.00004 0.00004 -0.78909 D47 1.03823 0.00000 0.00000 0.00001 0.00001 1.03824 D48 3.12669 0.00000 0.00000 -0.00008 -0.00008 3.12661 D49 -0.70519 -0.00001 0.00000 -0.00045 -0.00045 -0.70564 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.065362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5262 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5473 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,19) 1.42 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5333 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2243 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5028 -DE/DX = 0.0 ! ! R13 R(9,20) 1.3822 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0881 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0908 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4192 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9787 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.373 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.785 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0729 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0033 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3929 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1326 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9652 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.1988 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.4656 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.3076 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.0158 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.6174 -DE/DX = 0.0 ! ! A13 A(5,6,7) 111.4725 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.2311 -DE/DX = 0.0 ! ! A15 A(5,6,9) 104.3243 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.3197 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7778 -DE/DX = 0.0 ! ! A18 A(8,6,9) 111.6659 -DE/DX = 0.0 ! ! A19 A(6,9,10) 96.3248 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.4742 -DE/DX = 0.0 ! ! A21 A(6,9,20) 115.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 112.0975 -DE/DX = 0.0 ! ! A23 A(10,9,20) 104.7269 -DE/DX = 0.0 ! ! A24 A(11,9,20) 108.0632 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.5192 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.9405 -DE/DX = 0.0 ! ! A27 A(9,11,14) 111.1484 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.3547 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.0156 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.808 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.408 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.0439 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5638 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6101 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7621 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3966 -DE/DX = 0.0 ! ! A37 A(9,20,21) 110.9475 -DE/DX = 0.0 ! ! A38 A(20,21,22) 102.6886 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 65.4572 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -60.3178 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -179.0941 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -54.783 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.442 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 60.6657 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -173.9581 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 60.2669 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -58.5094 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -146.8468 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -25.1342 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 95.9306 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -21.6929 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 100.0198 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -138.9155 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 94.9717 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -143.3157 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -22.2509 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -178.4279 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 61.6916 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -58.0226 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.5463 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.3342 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.9516 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -58.5483 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -178.4287 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 61.857 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 1.1044 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -118.2815 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 110.8469 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -117.9642 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 122.6499 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -8.2218 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 122.5445 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 3.1586 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -127.7131 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 55.6031 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -63.345 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 176.1198 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -55.2191 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) -174.1672 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 65.2976 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -170.1171 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 70.9348 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -49.6004 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -45.2137 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 59.4862 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 179.1461 -DE/DX = 0.0 ! ! D49 D(9,20,21,22) -40.4045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980437 1.393028 -0.252020 2 1 0 2.432632 1.776603 0.663942 3 1 0 1.276213 2.138104 -0.626159 4 1 0 2.761218 1.261903 -1.000515 5 6 0 1.267602 0.067479 0.001273 6 6 0 0.058446 0.261015 0.947174 7 1 0 -0.095850 -0.610812 1.579976 8 1 0 0.172709 1.134206 1.589006 9 6 0 -1.141819 0.404925 0.003970 10 1 0 -0.512613 0.266468 -1.037100 11 6 0 -1.921114 1.689698 0.026942 12 1 0 -1.248726 2.526218 -0.154730 13 1 0 -2.383995 1.827022 1.006339 14 1 0 -2.700345 1.689801 -0.732448 15 6 0 2.237964 -0.991441 0.511855 16 1 0 1.721689 -1.939150 0.661849 17 1 0 2.669425 -0.675789 1.462658 18 1 0 3.048632 -1.142849 -0.200239 19 8 0 0.710838 -0.410273 -1.214520 20 8 0 -2.042942 -0.643112 0.011942 21 8 0 -1.369460 -1.891635 -0.028680 22 1 0 -0.645535 -1.724761 -0.665838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091146 0.000000 3 H 1.091352 1.769845 0.000000 4 H 1.089521 1.772936 1.764401 0.000000 5 C 1.526227 2.171988 2.163616 2.158961 0.000000 6 C 2.532503 2.830899 2.735287 3.478541 1.547335 7 H 3.417975 3.596122 3.782344 4.281218 2.193487 8 H 2.593115 2.525009 2.670672 3.663646 2.203995 9 C 3.284868 3.885070 3.041028 4.120328 2.432938 10 H 2.846187 3.721360 2.621410 3.422017 2.070503 11 C 3.922746 4.400958 3.294011 4.812786 3.577732 12 H 3.423606 3.845067 2.597728 4.288763 3.521596 13 H 4.562903 4.829045 4.019819 5.551580 4.176160 14 H 4.714722 5.320234 4.003159 5.484854 4.349124 15 C 2.517045 2.779045 3.466135 2.763804 1.524338 16 H 3.464898 3.783155 4.299001 3.753773 2.160814 17 H 2.773956 2.590028 3.771232 3.135330 2.157128 18 H 2.752162 3.106359 3.753336 2.550663 2.162769 19 O 2.406279 3.357920 2.675826 2.654436 1.419995 20 O 4.516981 5.129414 4.377113 5.266318 3.385964 21 O 4.696882 5.328377 4.857506 5.286943 3.285289 22 H 4.097265 4.847988 4.314675 4.542922 2.705043 6 7 8 9 10 6 C 0.000000 7 H 1.088268 0.000000 8 H 1.089709 1.765585 0.000000 9 C 1.533290 2.146990 2.184530 0.000000 10 H 2.064820 2.791487 2.849398 1.224295 0.000000 11 C 2.608950 3.322025 2.670714 1.502820 2.267519 12 H 2.837963 3.765539 2.645523 2.129905 2.535135 13 H 2.901964 3.392300 2.712237 2.137780 3.180102 14 H 3.531782 4.174148 3.735274 2.149934 2.627710 15 C 2.551166 2.594697 3.153396 3.691981 3.398127 16 H 2.772817 2.431232 3.564333 3.758613 3.569774 17 H 2.821443 2.768525 3.086363 4.221528 4.154757 18 H 3.496942 3.652396 4.081337 4.471821 3.920328 19 O 2.355666 2.915505 3.245728 2.362542 1.409357 20 O 2.471423 2.500187 3.248861 1.382197 2.066333 21 O 2.761360 2.418753 3.761769 2.308046 2.531503 22 H 2.653433 2.566460 3.731961 2.287030 2.029901 11 12 13 14 15 11 C 0.000000 12 H 1.088521 0.000000 13 H 1.091942 1.767991 0.000000 14 H 1.088059 1.772160 1.772650 0.000000 15 C 4.972080 4.997526 5.436061 5.755366 0.000000 16 H 5.180893 5.424912 5.582058 5.887931 1.089583 17 H 5.360024 5.312316 5.657680 6.264897 1.090789 18 H 5.724798 5.650788 6.307884 6.431009 1.089580 19 O 3.588631 3.685922 4.417657 4.034708 2.377023 20 O 2.336037 3.271577 2.684531 2.535504 4.324049 21 O 3.623998 4.421300 3.991110 3.885000 3.757132 22 H 3.710199 4.323875 4.293435 3.985714 3.199889 16 17 18 19 20 16 H 0.000000 17 H 1.770757 0.000000 18 H 1.771459 1.768381 0.000000 19 O 2.622984 3.327739 2.651549 0.000000 20 O 4.034171 4.930724 5.120437 3.023528 0.000000 21 O 3.167695 4.473809 4.484379 2.815722 1.419167 22 H 2.722584 4.076739 3.768590 1.966896 1.892642 21 22 21 O 0.000000 22 H 0.978716 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.005756 1.363176 -0.247791 2 1 0 2.466655 1.731597 0.670053 3 1 0 1.313018 2.122900 -0.613830 4 1 0 2.782290 1.225336 -0.999490 5 6 0 1.271684 0.047572 -0.003471 6 6 0 0.068389 0.253277 0.947324 7 1 0 -0.098699 -0.621089 1.573339 8 1 0 0.198811 1.119103 1.596016 9 6 0 -1.131789 0.424877 0.008652 10 1 0 -0.507698 0.284644 -1.035256 11 6 0 -1.889589 1.722156 0.044364 12 1 0 -1.203886 2.548893 -0.132257 13 1 0 -2.347559 1.859011 1.026133 14 1 0 -2.670697 1.741471 -0.712847 15 6 0 2.225670 -1.031484 0.495685 16 1 0 1.694130 -1.971716 0.639283 17 1 0 2.664800 -0.730920 1.447866 18 1 0 3.031844 -1.190401 -0.219865 19 8 0 0.703882 -0.410791 -1.221622 20 8 0 -2.050160 -0.608110 0.010467 21 8 0 -1.397604 -1.867245 -0.042305 22 1 0 -0.672680 -1.707118 -0.680059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2881099 1.2865960 0.9872736 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.34165 -19.31146 -19.27091 -10.37440 -10.35076 Alpha occ. eigenvalues -- -10.30038 -10.29737 -10.28166 -10.27845 -1.26005 Alpha occ. eigenvalues -- -1.12072 -1.03685 -0.90033 -0.87256 -0.81340 Alpha occ. eigenvalues -- -0.79869 -0.72176 -0.65059 -0.64397 -0.60546 Alpha occ. eigenvalues -- -0.58137 -0.54960 -0.54153 -0.53656 -0.52389 Alpha occ. eigenvalues -- -0.50717 -0.49559 -0.48800 -0.46922 -0.46100 Alpha occ. eigenvalues -- -0.45589 -0.44235 -0.44015 -0.40985 -0.38349 Alpha occ. eigenvalues -- -0.36517 -0.32620 Alpha virt. eigenvalues -- 0.02750 0.03379 0.03808 0.04127 0.05313 Alpha virt. eigenvalues -- 0.05406 0.05627 0.05982 0.06373 0.07771 Alpha virt. eigenvalues -- 0.07836 0.07938 0.08747 0.09301 0.10247 Alpha virt. eigenvalues -- 0.11145 0.11470 0.11616 0.11969 0.12199 Alpha virt. eigenvalues -- 0.12486 0.13309 0.13834 0.13927 0.14230 Alpha virt. eigenvalues -- 0.14339 0.14885 0.15190 0.15563 0.16363 Alpha virt. eigenvalues -- 0.17137 0.17458 0.17579 0.18032 0.18655 Alpha virt. eigenvalues -- 0.19137 0.19836 0.20378 0.20836 0.21639 Alpha virt. eigenvalues -- 0.21734 0.22387 0.23167 0.23396 0.23849 Alpha virt. eigenvalues -- 0.24107 0.24565 0.25414 0.25746 0.26243 Alpha virt. eigenvalues -- 0.26988 0.27487 0.28036 0.28351 0.28893 Alpha virt. eigenvalues -- 0.29585 0.29672 0.29921 0.31202 0.31575 Alpha virt. eigenvalues -- 0.31903 0.32126 0.32506 0.32823 0.33808 Alpha virt. eigenvalues -- 0.33851 0.34292 0.34871 0.35349 0.35914 Alpha virt. eigenvalues -- 0.36117 0.36698 0.37102 0.37345 0.38010 Alpha virt. eigenvalues -- 0.38218 0.38948 0.39257 0.39912 0.40192 Alpha virt. eigenvalues -- 0.40462 0.41150 0.41468 0.41681 0.41981 Alpha virt. eigenvalues -- 0.42573 0.42802 0.43227 0.43850 0.44219 Alpha virt. eigenvalues -- 0.44757 0.45345 0.45879 0.46463 0.46892 Alpha virt. eigenvalues -- 0.47118 0.47329 0.48046 0.48501 0.48874 Alpha virt. eigenvalues -- 0.49253 0.50004 0.50350 0.50650 0.51045 Alpha virt. eigenvalues -- 0.51847 0.52362 0.53061 0.53697 0.53873 Alpha virt. eigenvalues -- 0.54776 0.54920 0.55413 0.55540 0.56056 Alpha virt. eigenvalues -- 0.57213 0.57272 0.57900 0.58647 0.59093 Alpha virt. eigenvalues -- 0.59955 0.60527 0.60567 0.61097 0.61460 Alpha virt. eigenvalues -- 0.62376 0.62834 0.63665 0.64553 0.64868 Alpha virt. eigenvalues -- 0.65209 0.66046 0.66519 0.67554 0.67938 Alpha virt. eigenvalues -- 0.68185 0.68761 0.70201 0.70556 0.71234 Alpha virt. eigenvalues -- 0.72674 0.73240 0.73732 0.73795 0.74381 Alpha virt. eigenvalues -- 0.76105 0.76301 0.77293 0.77409 0.78521 Alpha virt. eigenvalues -- 0.78689 0.79551 0.80617 0.80915 0.81895 Alpha virt. eigenvalues -- 0.82014 0.82656 0.83285 0.83866 0.84318 Alpha virt. eigenvalues -- 0.85392 0.85500 0.85756 0.86226 0.86812 Alpha virt. eigenvalues -- 0.87150 0.87832 0.88684 0.89058 0.89934 Alpha virt. eigenvalues -- 0.90502 0.90878 0.91376 0.91518 0.92403 Alpha virt. eigenvalues -- 0.93197 0.93921 0.94450 0.94829 0.95392 Alpha virt. eigenvalues -- 0.95571 0.96936 0.97262 0.97954 0.98315 Alpha virt. eigenvalues -- 0.98908 0.99212 0.99460 1.00354 1.01000 Alpha virt. eigenvalues -- 1.01812 1.03275 1.03800 1.04743 1.05492 Alpha virt. eigenvalues -- 1.06264 1.07023 1.07356 1.07561 1.08642 Alpha virt. eigenvalues -- 1.09089 1.09326 1.10131 1.11281 1.11889 Alpha virt. eigenvalues -- 1.12557 1.12911 1.13390 1.14475 1.15140 Alpha virt. eigenvalues -- 1.15305 1.15811 1.16519 1.16997 1.17719 Alpha virt. eigenvalues -- 1.18575 1.19005 1.20164 1.20619 1.20990 Alpha virt. eigenvalues -- 1.21870 1.22476 1.22674 1.23159 1.23656 Alpha virt. eigenvalues -- 1.25658 1.25840 1.27525 1.27786 1.28395 Alpha virt. eigenvalues -- 1.29123 1.29769 1.30792 1.32338 1.32827 Alpha virt. eigenvalues -- 1.33652 1.34963 1.35675 1.36376 1.37002 Alpha virt. eigenvalues -- 1.38334 1.38525 1.38928 1.39458 1.40215 Alpha virt. eigenvalues -- 1.40425 1.41210 1.42320 1.42507 1.43738 Alpha virt. eigenvalues -- 1.44201 1.44880 1.45418 1.46237 1.47150 Alpha virt. eigenvalues -- 1.47835 1.48559 1.48680 1.49825 1.50082 Alpha virt. eigenvalues -- 1.50772 1.52639 1.53256 1.54311 1.54716 Alpha virt. eigenvalues -- 1.55179 1.55579 1.56943 1.57242 1.58002 Alpha virt. eigenvalues -- 1.58060 1.58542 1.59311 1.59539 1.59867 Alpha virt. eigenvalues -- 1.60436 1.61550 1.62710 1.63065 1.63530 Alpha virt. eigenvalues -- 1.64227 1.64724 1.65734 1.66226 1.66435 Alpha virt. eigenvalues -- 1.67103 1.67806 1.68133 1.68370 1.69332 Alpha virt. eigenvalues -- 1.71069 1.71740 1.71913 1.72517 1.73547 Alpha virt. eigenvalues -- 1.73969 1.74716 1.75390 1.75988 1.77367 Alpha virt. eigenvalues -- 1.78627 1.79337 1.79947 1.80112 1.81019 Alpha virt. eigenvalues -- 1.81231 1.82988 1.84104 1.84851 1.85820 Alpha virt. eigenvalues -- 1.86011 1.87330 1.87853 1.88085 1.89200 Alpha virt. eigenvalues -- 1.90019 1.90961 1.91855 1.92597 1.93348 Alpha virt. eigenvalues -- 1.95143 1.96855 1.98307 1.98368 1.99459 Alpha virt. eigenvalues -- 2.00208 2.01362 2.01597 2.02627 2.03943 Alpha virt. eigenvalues -- 2.04488 2.04565 2.05274 2.06200 2.06900 Alpha virt. eigenvalues -- 2.07254 2.08706 2.09121 2.11141 2.12021 Alpha virt. eigenvalues -- 2.13188 2.13624 2.14319 2.14739 2.15429 Alpha virt. eigenvalues -- 2.16691 2.17947 2.18579 2.19437 2.20436 Alpha virt. eigenvalues -- 2.21460 2.23010 2.24376 2.24794 2.25308 Alpha virt. eigenvalues -- 2.25997 2.27529 2.29692 2.31021 2.31813 Alpha virt. eigenvalues -- 2.32705 2.33784 2.35247 2.35448 2.37659 Alpha virt. eigenvalues -- 2.40128 2.40592 2.42023 2.42133 2.43893 Alpha virt. eigenvalues -- 2.46951 2.48651 2.49854 2.50580 2.51210 Alpha virt. eigenvalues -- 2.54432 2.54864 2.55834 2.57834 2.60733 Alpha virt. eigenvalues -- 2.62450 2.63034 2.64887 2.66975 2.69916 Alpha virt. eigenvalues -- 2.71045 2.71979 2.72801 2.75218 2.76290 Alpha virt. eigenvalues -- 2.77849 2.79857 2.83483 2.84958 2.85556 Alpha virt. eigenvalues -- 2.88540 2.90083 2.92441 2.93756 2.96267 Alpha virt. eigenvalues -- 2.97686 3.00314 3.01153 3.02514 3.03465 Alpha virt. eigenvalues -- 3.05178 3.06684 3.09579 3.11151 3.12611 Alpha virt. eigenvalues -- 3.14230 3.17003 3.17657 3.19417 3.21113 Alpha virt. eigenvalues -- 3.23960 3.25970 3.26867 3.28694 3.30907 Alpha virt. eigenvalues -- 3.32610 3.32910 3.34872 3.36367 3.37600 Alpha virt. eigenvalues -- 3.37958 3.40312 3.41142 3.42647 3.44054 Alpha virt. eigenvalues -- 3.44934 3.45512 3.46239 3.48055 3.49677 Alpha virt. eigenvalues -- 3.49962 3.51703 3.52495 3.52655 3.53497 Alpha virt. eigenvalues -- 3.54093 3.55459 3.56715 3.57503 3.57983 Alpha virt. eigenvalues -- 3.58907 3.59406 3.60983 3.63788 3.64990 Alpha virt. eigenvalues -- 3.66480 3.68326 3.68486 3.68949 3.70757 Alpha virt. eigenvalues -- 3.71661 3.71944 3.73315 3.74821 3.75261 Alpha virt. eigenvalues -- 3.76355 3.76879 3.79171 3.80892 3.82100 Alpha virt. eigenvalues -- 3.82799 3.84037 3.84984 3.85189 3.86419 Alpha virt. eigenvalues -- 3.87911 3.89381 3.89815 3.90798 3.93126 Alpha virt. eigenvalues -- 3.93656 3.94527 3.94997 3.96954 3.98048 Alpha virt. eigenvalues -- 3.98726 3.99356 4.01084 4.02259 4.02993 Alpha virt. eigenvalues -- 4.04465 4.05402 4.07057 4.08440 4.08672 Alpha virt. eigenvalues -- 4.09504 4.10228 4.10969 4.11415 4.12205 Alpha virt. eigenvalues -- 4.15934 4.16370 4.17292 4.20015 4.20727 Alpha virt. eigenvalues -- 4.21575 4.24892 4.26632 4.27462 4.28685 Alpha virt. eigenvalues -- 4.29813 4.30916 4.32314 4.33319 4.34541 Alpha virt. eigenvalues -- 4.35559 4.36466 4.38567 4.41329 4.41759 Alpha virt. eigenvalues -- 4.42735 4.44497 4.47042 4.48025 4.49330 Alpha virt. eigenvalues -- 4.50369 4.51387 4.52495 4.54096 4.55835 Alpha virt. eigenvalues -- 4.57649 4.58769 4.59410 4.59774 4.61283 Alpha virt. eigenvalues -- 4.62619 4.64302 4.64843 4.67100 4.67678 Alpha virt. eigenvalues -- 4.69113 4.69604 4.71318 4.71928 4.74115 Alpha virt. eigenvalues -- 4.74819 4.77844 4.79077 4.79523 4.80874 Alpha virt. eigenvalues -- 4.82016 4.83734 4.84957 4.86818 4.89237 Alpha virt. eigenvalues -- 4.90690 4.91642 4.92472 4.94611 4.96193 Alpha virt. eigenvalues -- 4.98334 5.00327 5.00492 5.02072 5.02825 Alpha virt. eigenvalues -- 5.03108 5.04698 5.05434 5.07042 5.08897 Alpha virt. eigenvalues -- 5.09451 5.12165 5.12803 5.13908 5.17079 Alpha virt. eigenvalues -- 5.18056 5.19103 5.19915 5.21147 5.22168 Alpha virt. eigenvalues -- 5.23398 5.24296 5.25330 5.28334 5.28895 Alpha virt. eigenvalues -- 5.31068 5.32899 5.34284 5.37153 5.39087 Alpha virt. eigenvalues -- 5.41678 5.43257 5.43581 5.45665 5.47012 Alpha virt. eigenvalues -- 5.47994 5.49099 5.50639 5.52064 5.53119 Alpha virt. eigenvalues -- 5.55796 5.56282 5.59165 5.62334 5.63749 Alpha virt. eigenvalues -- 5.66984 5.71055 5.74923 5.78763 5.80686 Alpha virt. eigenvalues -- 5.82025 5.84155 5.87106 5.89450 5.91847 Alpha virt. eigenvalues -- 5.94069 5.95475 5.96001 5.96874 5.97820 Alpha virt. eigenvalues -- 6.04270 6.10428 6.11579 6.13544 6.15013 Alpha virt. eigenvalues -- 6.17333 6.21980 6.27455 6.32208 6.43002 Alpha virt. eigenvalues -- 6.46481 6.52158 6.55618 6.56591 6.57896 Alpha virt. eigenvalues -- 6.58570 6.62227 6.63207 6.67331 6.67726 Alpha virt. eigenvalues -- 6.71556 6.73684 6.74431 6.76291 6.77972 Alpha virt. eigenvalues -- 6.81737 6.83218 6.86680 6.92572 6.97605 Alpha virt. eigenvalues -- 6.99726 7.02124 7.05040 7.06129 7.09922 Alpha virt. eigenvalues -- 7.13062 7.14411 7.18622 7.23753 7.29683 Alpha virt. eigenvalues -- 7.33753 7.42722 7.48142 7.55580 7.56927 Alpha virt. eigenvalues -- 7.62587 7.68024 7.69875 7.94979 7.99595 Alpha virt. eigenvalues -- 8.20304 8.48272 15.52323 15.74052 16.25496 Alpha virt. eigenvalues -- 17.33946 17.86733 17.95589 19.03543 19.31251 Alpha virt. eigenvalues -- 19.81487 Beta occ. eigenvalues -- -19.33847 -19.31120 -19.25682 -10.36965 -10.35113 Beta occ. eigenvalues -- -10.30039 -10.29709 -10.28118 -10.27847 -1.25511 Beta occ. eigenvalues -- -1.08828 -1.03199 -0.89056 -0.86648 -0.81105 Beta occ. eigenvalues -- -0.79786 -0.71305 -0.64392 -0.62568 -0.59371 Beta occ. eigenvalues -- -0.57791 -0.54541 -0.53517 -0.52790 -0.51996 Beta occ. eigenvalues -- -0.50182 -0.49100 -0.48491 -0.45957 -0.45442 Beta occ. eigenvalues -- -0.45153 -0.43897 -0.42490 -0.39730 -0.35198 Beta occ. eigenvalues -- -0.34969 Beta virt. eigenvalues -- -0.06571 0.02827 0.03455 0.03868 0.04169 Beta virt. eigenvalues -- 0.05389 0.05479 0.05659 0.06030 0.06393 Beta virt. eigenvalues -- 0.07856 0.07872 0.08010 0.08748 0.09470 Beta virt. eigenvalues -- 0.10352 0.11217 0.11561 0.11678 0.12020 Beta virt. eigenvalues -- 0.12259 0.12537 0.13366 0.13917 0.14025 Beta virt. eigenvalues -- 0.14268 0.14460 0.14947 0.15310 0.15638 Beta virt. eigenvalues -- 0.16429 0.17217 0.17516 0.17632 0.18076 Beta virt. eigenvalues -- 0.18734 0.19298 0.19901 0.20462 0.20970 Beta virt. eigenvalues -- 0.21768 0.21994 0.22580 0.23273 0.23528 Beta virt. eigenvalues -- 0.23901 0.24270 0.24764 0.25495 0.25935 Beta virt. eigenvalues -- 0.26379 0.27088 0.27570 0.28080 0.28735 Beta virt. eigenvalues -- 0.29175 0.29696 0.29760 0.30000 0.31355 Beta virt. eigenvalues -- 0.31651 0.31994 0.32253 0.32595 0.32879 Beta virt. eigenvalues -- 0.33875 0.33944 0.34415 0.35030 0.35455 Beta virt. eigenvalues -- 0.36020 0.36328 0.36860 0.37222 0.37442 Beta virt. eigenvalues -- 0.38108 0.38309 0.39064 0.39350 0.40011 Beta virt. eigenvalues -- 0.40283 0.40562 0.41224 0.41530 0.41816 Beta virt. eigenvalues -- 0.42144 0.42674 0.42984 0.43416 0.43938 Beta virt. eigenvalues -- 0.44354 0.44863 0.45474 0.45996 0.46657 Beta virt. eigenvalues -- 0.46937 0.47323 0.47371 0.48194 0.48592 Beta virt. eigenvalues -- 0.49028 0.49332 0.50109 0.50403 0.50686 Beta virt. eigenvalues -- 0.51121 0.51919 0.52417 0.53199 0.53757 Beta virt. eigenvalues -- 0.53942 0.54849 0.55051 0.55471 0.55665 Beta virt. eigenvalues -- 0.56114 0.57278 0.57490 0.58007 0.58707 Beta virt. eigenvalues -- 0.59195 0.60066 0.60601 0.60643 0.61201 Beta virt. eigenvalues -- 0.61616 0.62452 0.62907 0.63762 0.64628 Beta virt. eigenvalues -- 0.64947 0.65468 0.66174 0.66723 0.67625 Beta virt. eigenvalues -- 0.68036 0.68209 0.68853 0.70292 0.70618 Beta virt. eigenvalues -- 0.71336 0.72776 0.73324 0.73824 0.73892 Beta virt. eigenvalues -- 0.74457 0.76256 0.76349 0.77365 0.77485 Beta virt. eigenvalues -- 0.78560 0.78804 0.79602 0.80695 0.81005 Beta virt. eigenvalues -- 0.81948 0.82074 0.82725 0.83333 0.83918 Beta virt. eigenvalues -- 0.84407 0.85425 0.85579 0.85841 0.86284 Beta virt. eigenvalues -- 0.86899 0.87207 0.87882 0.88768 0.89126 Beta virt. eigenvalues -- 0.89967 0.90550 0.90929 0.91425 0.91598 Beta virt. eigenvalues -- 0.92475 0.93257 0.94095 0.94483 0.94918 Beta virt. eigenvalues -- 0.95508 0.95688 0.96979 0.97325 0.98032 Beta virt. eigenvalues -- 0.98434 0.98992 0.99271 0.99534 1.00464 Beta virt. eigenvalues -- 1.01030 1.01859 1.03341 1.03841 1.04878 Beta virt. eigenvalues -- 1.05607 1.06401 1.07114 1.07478 1.07686 Beta virt. eigenvalues -- 1.08687 1.09133 1.09416 1.10211 1.11377 Beta virt. eigenvalues -- 1.11957 1.12620 1.13002 1.13572 1.14554 Beta virt. eigenvalues -- 1.15191 1.15345 1.15972 1.16566 1.17070 Beta virt. eigenvalues -- 1.17764 1.18687 1.19110 1.20249 1.20681 Beta virt. eigenvalues -- 1.21014 1.21945 1.22531 1.22785 1.23269 Beta virt. eigenvalues -- 1.23729 1.25739 1.25940 1.27569 1.27810 Beta virt. eigenvalues -- 1.28451 1.29176 1.29881 1.30885 1.32422 Beta virt. eigenvalues -- 1.32895 1.33723 1.35014 1.35753 1.36526 Beta virt. eigenvalues -- 1.37093 1.38411 1.38606 1.38980 1.39518 Beta virt. eigenvalues -- 1.40338 1.40550 1.41330 1.42390 1.42706 Beta virt. eigenvalues -- 1.43812 1.44246 1.44967 1.45503 1.46349 Beta virt. eigenvalues -- 1.47300 1.47926 1.48692 1.48829 1.50010 Beta virt. eigenvalues -- 1.50199 1.50838 1.52754 1.53328 1.54413 Beta virt. eigenvalues -- 1.54755 1.55226 1.55640 1.57001 1.57326 Beta virt. eigenvalues -- 1.58068 1.58173 1.58596 1.59382 1.59697 Beta virt. eigenvalues -- 1.59954 1.60488 1.61621 1.62777 1.63143 Beta virt. eigenvalues -- 1.63664 1.64324 1.64776 1.65847 1.66349 Beta virt. eigenvalues -- 1.66567 1.67182 1.67876 1.68180 1.68469 Beta virt. eigenvalues -- 1.69394 1.71271 1.71841 1.72010 1.72605 Beta virt. eigenvalues -- 1.73627 1.74114 1.74824 1.75491 1.76132 Beta virt. eigenvalues -- 1.77489 1.78715 1.79447 1.80046 1.80248 Beta virt. eigenvalues -- 1.81138 1.81389 1.83172 1.84310 1.84915 Beta virt. eigenvalues -- 1.85958 1.86108 1.87455 1.87970 1.88209 Beta virt. eigenvalues -- 1.89383 1.90195 1.91038 1.91952 1.92725 Beta virt. eigenvalues -- 1.93523 1.95284 1.96994 1.98418 1.98594 Beta virt. eigenvalues -- 1.99597 2.00363 2.01584 2.01798 2.02845 Beta virt. eigenvalues -- 2.04041 2.04578 2.04700 2.05405 2.06331 Beta virt. eigenvalues -- 2.07013 2.07349 2.08794 2.09385 2.11301 Beta virt. eigenvalues -- 2.12171 2.13362 2.13739 2.14475 2.14826 Beta virt. eigenvalues -- 2.15707 2.16908 2.18156 2.18676 2.19604 Beta virt. eigenvalues -- 2.20598 2.21587 2.23085 2.24594 2.24938 Beta virt. eigenvalues -- 2.25380 2.26109 2.27727 2.29881 2.31264 Beta virt. eigenvalues -- 2.32138 2.32844 2.33996 2.35375 2.35694 Beta virt. eigenvalues -- 2.37819 2.40348 2.40717 2.42194 2.42340 Beta virt. eigenvalues -- 2.44070 2.47120 2.49020 2.50089 2.50900 Beta virt. eigenvalues -- 2.51475 2.54682 2.55234 2.56030 2.58060 Beta virt. eigenvalues -- 2.60925 2.62840 2.63304 2.65256 2.67280 Beta virt. eigenvalues -- 2.70471 2.71236 2.72276 2.73181 2.75504 Beta virt. eigenvalues -- 2.76466 2.78317 2.80442 2.83855 2.85357 Beta virt. eigenvalues -- 2.86190 2.88779 2.90758 2.92885 2.94129 Beta virt. eigenvalues -- 2.96711 2.98328 3.00619 3.01343 3.02770 Beta virt. eigenvalues -- 3.03910 3.05378 3.07067 3.10287 3.11424 Beta virt. eigenvalues -- 3.12909 3.14414 3.17205 3.17830 3.19617 Beta virt. eigenvalues -- 3.21435 3.24144 3.26261 3.26992 3.28880 Beta virt. eigenvalues -- 3.31305 3.32817 3.33101 3.35088 3.36452 Beta virt. eigenvalues -- 3.37830 3.38178 3.40585 3.41277 3.42888 Beta virt. eigenvalues -- 3.44385 3.45111 3.45640 3.46485 3.48154 Beta virt. eigenvalues -- 3.49822 3.50292 3.51809 3.52762 3.52906 Beta virt. eigenvalues -- 3.53607 3.54251 3.55579 3.56870 3.57596 Beta virt. eigenvalues -- 3.58219 3.59142 3.59665 3.61108 3.63972 Beta virt. eigenvalues -- 3.65158 3.66597 3.68477 3.68644 3.69118 Beta virt. eigenvalues -- 3.70960 3.71838 3.72071 3.73601 3.75022 Beta virt. eigenvalues -- 3.75357 3.76452 3.77129 3.79489 3.81004 Beta virt. eigenvalues -- 3.82380 3.83096 3.84188 3.85214 3.85443 Beta virt. eigenvalues -- 3.86546 3.88131 3.89533 3.89977 3.91018 Beta virt. eigenvalues -- 3.93300 3.93880 3.94721 3.95188 3.97315 Beta virt. eigenvalues -- 3.98275 3.99127 3.99571 4.01191 4.02519 Beta virt. eigenvalues -- 4.03294 4.04706 4.05722 4.07185 4.08678 Beta virt. eigenvalues -- 4.08846 4.09695 4.10324 4.11296 4.11535 Beta virt. eigenvalues -- 4.12528 4.16152 4.16587 4.17440 4.20246 Beta virt. eigenvalues -- 4.20954 4.21723 4.25043 4.26798 4.27752 Beta virt. eigenvalues -- 4.29039 4.30010 4.31232 4.32707 4.33602 Beta virt. eigenvalues -- 4.34672 4.35863 4.36918 4.38779 4.41720 Beta virt. eigenvalues -- 4.42000 4.43008 4.44691 4.47285 4.48219 Beta virt. eigenvalues -- 4.49463 4.50534 4.51570 4.52689 4.54347 Beta virt. eigenvalues -- 4.56032 4.57816 4.58895 4.59618 4.59937 Beta virt. eigenvalues -- 4.61429 4.62784 4.64370 4.65185 4.67373 Beta virt. eigenvalues -- 4.67802 4.69228 4.69744 4.71425 4.72077 Beta virt. eigenvalues -- 4.74426 4.74995 4.78036 4.79298 4.79634 Beta virt. eigenvalues -- 4.81039 4.82155 4.84018 4.85252 4.87087 Beta virt. eigenvalues -- 4.89364 4.90852 4.91808 4.92605 4.94760 Beta virt. eigenvalues -- 4.96379 4.98586 5.00490 5.00727 5.02429 Beta virt. eigenvalues -- 5.03042 5.03514 5.04809 5.05675 5.07259 Beta virt. eigenvalues -- 5.09095 5.09585 5.12258 5.12966 5.14079 Beta virt. eigenvalues -- 5.17152 5.18159 5.19270 5.20032 5.21351 Beta virt. eigenvalues -- 5.22292 5.23567 5.24395 5.25586 5.28491 Beta virt. eigenvalues -- 5.29022 5.31291 5.33125 5.34403 5.37307 Beta virt. eigenvalues -- 5.39168 5.41759 5.43394 5.43741 5.45792 Beta virt. eigenvalues -- 5.47336 5.48249 5.49249 5.50769 5.52210 Beta virt. eigenvalues -- 5.53320 5.55999 5.56419 5.59297 5.62442 Beta virt. eigenvalues -- 5.63921 5.67133 5.71327 5.75111 5.79141 Beta virt. eigenvalues -- 5.80980 5.82316 5.84463 5.87322 5.89740 Beta virt. eigenvalues -- 5.91958 5.94264 5.95738 5.96101 5.97125 Beta virt. eigenvalues -- 5.98390 6.04344 6.10738 6.11913 6.14348 Beta virt. eigenvalues -- 6.15161 6.17571 6.22626 6.27840 6.32660 Beta virt. eigenvalues -- 6.43550 6.46960 6.52357 6.55764 6.56687 Beta virt. eigenvalues -- 6.58031 6.59045 6.62474 6.63419 6.67743 Beta virt. eigenvalues -- 6.68338 6.71962 6.74761 6.75628 6.77828 Beta virt. eigenvalues -- 6.79052 6.82848 6.84990 6.87779 6.94142 Beta virt. eigenvalues -- 6.98238 7.00340 7.02982 7.06342 7.07242 Beta virt. eigenvalues -- 7.10748 7.14560 7.15332 7.19857 7.27162 Beta virt. eigenvalues -- 7.31416 7.34319 7.43694 7.49954 7.56925 Beta virt. eigenvalues -- 7.57824 7.64725 7.69028 7.71694 7.95855 Beta virt. eigenvalues -- 8.03854 8.20522 8.48467 15.52526 15.74677 Beta virt. eigenvalues -- 16.26732 17.34382 17.86793 17.95643 19.03664 Beta virt. eigenvalues -- 19.31370 19.81700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.179206 0.484265 0.390815 0.528196 -0.553760 -0.093279 2 H 0.484265 0.390979 -0.024906 0.029482 -0.029283 -0.006218 3 H 0.390815 -0.024906 0.399038 -0.013399 -0.103682 -0.060600 4 H 0.528196 0.029482 -0.013399 0.377132 -0.076396 0.005640 5 C -0.553760 -0.029283 -0.103682 -0.076396 5.860733 -0.211374 6 C -0.093279 -0.006218 -0.060600 0.005640 -0.211374 6.751592 7 H 0.038535 0.009783 -0.004456 0.000484 0.095085 0.432221 8 H 0.000970 -0.025578 0.015536 0.006574 -0.112789 0.222865 9 C -0.083492 0.010410 -0.007237 -0.004806 0.226487 -0.406840 10 H -0.078270 -0.012902 -0.009445 -0.001354 0.042873 0.060768 11 C 0.006348 0.003185 -0.000060 0.002365 -0.061183 -0.108725 12 H 0.011581 0.003628 -0.000621 0.000055 0.005572 -0.002470 13 H -0.008115 -0.000733 -0.002182 -0.000020 0.016777 -0.056726 14 H -0.000958 0.000112 0.000559 -0.000318 -0.018717 0.026546 15 C -0.250145 -0.064277 0.040071 -0.053477 -0.715551 0.033464 16 H 0.022006 0.002475 0.004433 -0.001266 -0.089442 -0.050365 17 H -0.034706 -0.008427 0.001669 -0.006785 -0.027262 -0.020821 18 H -0.053509 -0.008817 0.003801 -0.014918 -0.063364 0.000153 19 O 0.086676 -0.005438 0.017140 -0.012541 -0.577731 0.131502 20 O 0.006740 -0.000367 0.000518 0.000123 -0.000628 0.193949 21 O -0.000153 0.000134 -0.000372 0.000122 -0.036447 -0.020642 22 H 0.003333 0.000929 0.000082 0.001084 -0.033038 -0.002065 7 8 9 10 11 12 1 C 0.038535 0.000970 -0.083492 -0.078270 0.006348 0.011581 2 H 0.009783 -0.025578 0.010410 -0.012902 0.003185 0.003628 3 H -0.004456 0.015536 -0.007237 -0.009445 -0.000060 -0.000621 4 H 0.000484 0.006574 -0.004806 -0.001354 0.002365 0.000055 5 C 0.095085 -0.112789 0.226487 0.042873 -0.061183 0.005572 6 C 0.432221 0.222865 -0.406840 0.060768 -0.108725 -0.002470 7 H 0.828142 -0.338042 -0.065519 -0.026338 -0.008277 0.018259 8 H -0.338042 0.987531 -0.131151 -0.008493 -0.042667 -0.036595 9 C -0.065519 -0.131151 6.771507 0.216505 -0.663901 -0.066234 10 H -0.026338 -0.008493 0.216505 0.735969 -0.156666 -0.024173 11 C -0.008277 -0.042667 -0.663901 -0.156666 6.796786 0.400872 12 H 0.018259 -0.036595 -0.066234 -0.024173 0.400872 0.439679 13 H -0.015055 -0.004635 0.023686 0.016527 0.408983 -0.051765 14 H -0.004249 0.006776 -0.120076 -0.045690 0.491550 0.000551 15 C -0.108819 0.068424 -0.100021 -0.011351 -0.007833 -0.004943 16 H -0.015566 0.008235 0.006644 -0.016835 -0.001859 -0.000478 17 H -0.017090 -0.000682 0.017047 0.005397 0.000527 -0.000331 18 H -0.001729 0.001420 -0.004878 -0.003575 0.000224 -0.000206 19 O -0.008516 0.011458 -0.086306 0.000780 -0.004819 0.005890 20 O 0.008276 0.024323 -0.585237 0.051740 0.011419 -0.000403 21 O -0.095159 0.031135 -0.031641 0.014209 0.001509 0.004337 22 H -0.011622 0.007982 0.035081 -0.025488 0.003274 0.001325 13 14 15 16 17 18 1 C -0.008115 -0.000958 -0.250145 0.022006 -0.034706 -0.053509 2 H -0.000733 0.000112 -0.064277 0.002475 -0.008427 -0.008817 3 H -0.002182 0.000559 0.040071 0.004433 0.001669 0.003801 4 H -0.000020 -0.000318 -0.053477 -0.001266 -0.006785 -0.014918 5 C 0.016777 -0.018717 -0.715551 -0.089442 -0.027262 -0.063364 6 C -0.056726 0.026546 0.033464 -0.050365 -0.020821 0.000153 7 H -0.015055 -0.004249 -0.108819 -0.015566 -0.017090 -0.001729 8 H -0.004635 0.006776 0.068424 0.008235 -0.000682 0.001420 9 C 0.023686 -0.120076 -0.100021 0.006644 0.017047 -0.004878 10 H 0.016527 -0.045690 -0.011351 -0.016835 0.005397 -0.003575 11 C 0.408983 0.491550 -0.007833 -0.001859 0.000527 0.000224 12 H -0.051765 0.000551 -0.004943 -0.000478 -0.000331 -0.000206 13 H 0.447408 -0.013514 0.000858 -0.000160 0.000291 0.000127 14 H -0.013514 0.413376 0.002954 0.000227 0.000128 0.000187 15 C 0.000858 0.002954 7.343858 0.416535 0.426001 0.512903 16 H -0.000160 0.000227 0.416535 0.371209 -0.012311 0.006414 17 H 0.000291 0.000128 0.426001 -0.012311 0.392810 0.005469 18 H 0.000127 0.000187 0.512903 0.006414 0.005469 0.375169 19 O -0.005716 0.000447 0.038452 0.032197 0.004236 -0.010943 20 O -0.020553 0.027539 0.012463 -0.001740 -0.001939 0.000795 21 O -0.005300 -0.005652 0.006689 0.010024 0.002448 0.000788 22 H -0.000011 -0.001604 -0.002137 0.000478 -0.001374 -0.001582 19 20 21 22 1 C 0.086676 0.006740 -0.000153 0.003333 2 H -0.005438 -0.000367 0.000134 0.000929 3 H 0.017140 0.000518 -0.000372 0.000082 4 H -0.012541 0.000123 0.000122 0.001084 5 C -0.577731 -0.000628 -0.036447 -0.033038 6 C 0.131502 0.193949 -0.020642 -0.002065 7 H -0.008516 0.008276 -0.095159 -0.011622 8 H 0.011458 0.024323 0.031135 0.007982 9 C -0.086306 -0.585237 -0.031641 0.035081 10 H 0.000780 0.051740 0.014209 -0.025488 11 C -0.004819 0.011419 0.001509 0.003274 12 H 0.005890 -0.000403 0.004337 0.001325 13 H -0.005716 -0.020553 -0.005300 -0.000011 14 H 0.000447 0.027539 -0.005652 -0.001604 15 C 0.038452 0.012463 0.006689 -0.002137 16 H 0.032197 -0.001740 0.010024 0.000478 17 H 0.004236 -0.001939 0.002448 -0.001374 18 H -0.010943 0.000795 0.000788 -0.001582 19 O 9.398433 0.004535 -0.000643 0.016473 20 O 0.004535 9.014132 -0.228558 0.048728 21 O -0.000643 -0.228558 8.750933 0.099688 22 H 0.016473 0.048728 0.099688 0.557446 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.019106 -0.001022 -0.002975 0.000945 0.016448 -0.005456 2 H -0.001022 0.003528 -0.000611 -0.000655 0.000689 -0.002192 3 H -0.002975 -0.000611 0.005203 -0.000413 -0.000173 -0.007189 4 H 0.000945 -0.000655 -0.000413 0.000601 -0.000467 0.001224 5 C 0.016448 0.000689 -0.000173 -0.000467 0.022671 -0.012962 6 C -0.005456 -0.002192 -0.007189 0.001224 -0.012962 0.075889 7 H -0.001440 0.000121 -0.000082 -0.000018 -0.005609 -0.001467 8 H 0.004176 0.001128 0.002297 -0.000297 0.009850 -0.026063 9 C 0.007593 0.001079 0.009668 -0.000768 0.043249 -0.077556 10 H -0.005297 -0.001010 -0.005728 0.000800 -0.018744 0.051653 11 C -0.002019 -0.000238 0.000058 -0.000066 -0.000600 0.005766 12 H -0.000242 0.000104 -0.000377 -0.000004 0.001251 0.000850 13 H 0.000030 -0.000010 0.000156 0.000004 -0.000515 0.000032 14 H 0.000080 0.000023 -0.000061 -0.000011 0.000187 -0.000981 15 C 0.012518 0.000618 0.002741 -0.001483 -0.008625 -0.020394 16 H 0.000567 0.000512 0.000787 -0.000613 -0.017355 -0.011471 17 H -0.000392 -0.001742 -0.000911 0.000837 0.010536 0.010127 18 H 0.000274 0.000353 0.000821 -0.000951 -0.008381 -0.003884 19 O -0.009749 -0.001134 -0.002603 0.001367 -0.084234 0.036600 20 O -0.000022 0.000031 -0.000172 0.000047 -0.002391 -0.000678 21 O -0.000506 -0.000052 -0.000254 0.000021 -0.002628 0.009534 22 H 0.000107 0.000060 0.000293 -0.000147 0.001213 -0.010721 7 8 9 10 11 12 1 C -0.001440 0.004176 0.007593 -0.005297 -0.002019 -0.000242 2 H 0.000121 0.001128 0.001079 -0.001010 -0.000238 0.000104 3 H -0.000082 0.002297 0.009668 -0.005728 0.000058 -0.000377 4 H -0.000018 -0.000297 -0.000768 0.000800 -0.000066 -0.000004 5 C -0.005609 0.009850 0.043249 -0.018744 -0.000600 0.001251 6 C -0.001467 -0.026063 -0.077556 0.051653 0.005766 0.000850 7 H 0.006838 0.000354 0.001426 -0.001500 0.000241 0.000059 8 H 0.000354 0.012187 0.010719 -0.004658 -0.002317 -0.000737 9 C 0.001426 0.010719 0.603258 -0.092798 0.002389 0.001144 10 H -0.001500 -0.004658 -0.092798 -0.042349 0.014205 0.001293 11 C 0.000241 -0.002317 0.002389 0.014205 -0.014783 -0.005979 12 H 0.000059 -0.000737 0.001144 0.001293 -0.005979 0.001924 13 H 0.000316 0.000684 -0.004882 -0.001194 0.010767 0.001132 14 H -0.000092 -0.000274 -0.003226 0.002642 -0.000289 0.000957 15 C 0.003330 -0.000214 0.011834 -0.003066 -0.000056 -0.000102 16 H 0.000642 0.001946 0.006802 -0.002733 0.000126 -0.000016 17 H -0.000423 -0.002303 -0.004823 0.002104 0.000071 0.000000 18 H 0.000267 0.000432 0.002536 -0.001047 -0.000085 -0.000019 19 O 0.002666 -0.005803 -0.124049 0.002860 0.003458 0.000409 20 O 0.000407 0.001255 -0.060605 0.012669 0.001353 -0.000006 21 O -0.001935 -0.001035 -0.010936 0.007213 -0.000181 -0.000105 22 H -0.000715 0.000961 0.024496 -0.009646 -0.000544 -0.000041 13 14 15 16 17 18 1 C 0.000030 0.000080 0.012518 0.000567 -0.000392 0.000274 2 H -0.000010 0.000023 0.000618 0.000512 -0.001742 0.000353 3 H 0.000156 -0.000061 0.002741 0.000787 -0.000911 0.000821 4 H 0.000004 -0.000011 -0.001483 -0.000613 0.000837 -0.000951 5 C -0.000515 0.000187 -0.008625 -0.017355 0.010536 -0.008381 6 C 0.000032 -0.000981 -0.020394 -0.011471 0.010127 -0.003884 7 H 0.000316 -0.000092 0.003330 0.000642 -0.000423 0.000267 8 H 0.000684 -0.000274 -0.000214 0.001946 -0.002303 0.000432 9 C -0.004882 -0.003226 0.011834 0.006802 -0.004823 0.002536 10 H -0.001194 0.002642 -0.003066 -0.002733 0.002104 -0.001047 11 C 0.010767 -0.000289 -0.000056 0.000126 0.000071 -0.000085 12 H 0.001132 0.000957 -0.000102 -0.000016 0.000000 -0.000019 13 H 0.006336 0.000495 0.000104 0.000039 -0.000025 0.000009 14 H 0.000495 0.001423 -0.000122 0.000010 -0.000010 -0.000005 15 C 0.000104 -0.000122 0.030950 0.010757 -0.005304 0.004703 16 H 0.000039 0.000010 0.010757 0.010902 -0.009175 0.004356 17 H -0.000025 -0.000010 -0.005304 -0.009175 0.011108 -0.003766 18 H 0.000009 -0.000005 0.004703 0.004356 -0.003766 0.002423 19 O 0.000158 0.000378 -0.001277 0.007272 -0.006598 0.005814 20 O 0.001555 0.000703 -0.000277 0.000403 -0.000219 0.000006 21 O 0.000151 0.000072 -0.000873 -0.001481 0.000484 -0.000157 22 H 0.000021 -0.000012 0.002506 0.001743 -0.000592 0.000306 19 20 21 22 1 C -0.009749 -0.000022 -0.000506 0.000107 2 H -0.001134 0.000031 -0.000052 0.000060 3 H -0.002603 -0.000172 -0.000254 0.000293 4 H 0.001367 0.000047 0.000021 -0.000147 5 C -0.084234 -0.002391 -0.002628 0.001213 6 C 0.036600 -0.000678 0.009534 -0.010721 7 H 0.002666 0.000407 -0.001935 -0.000715 8 H -0.005803 0.001255 -0.001035 0.000961 9 C -0.124049 -0.060605 -0.010936 0.024496 10 H 0.002860 0.012669 0.007213 -0.009646 11 C 0.003458 0.001353 -0.000181 -0.000544 12 H 0.000409 -0.000006 -0.000105 -0.000041 13 H 0.000158 0.001555 0.000151 0.000021 14 H 0.000378 0.000703 0.000072 -0.000012 15 C -0.001277 -0.000277 -0.000873 0.002506 16 H 0.007272 0.000403 -0.001481 0.001743 17 H -0.006598 -0.000219 0.000484 -0.000592 18 H 0.005814 0.000006 -0.000157 0.000306 19 O 0.761458 0.010516 0.003090 -0.003354 20 O 0.010516 0.160638 -0.010801 -0.002049 21 O 0.003090 -0.010801 0.015563 -0.004017 22 H -0.003354 -0.002049 -0.004017 0.007581 Mulliken charges and spin densities: 1 2 1 C -1.602285 -0.005488 2 H 0.251563 -0.000421 3 H 0.353299 0.000475 4 H 0.234022 -0.000046 5 C 2.463118 -0.056588 6 C -0.818576 0.010662 7 H 0.289651 0.003385 8 H 0.307400 0.002287 9 C 1.049974 0.346550 10 H 0.275813 -0.094334 11 C -1.071051 0.011277 12 H 0.296471 0.001496 13 H 0.269827 0.015362 14 H 0.239828 0.001885 15 C -1.584120 0.038269 16 H 0.309145 0.004022 17 H 0.275705 -0.001015 18 H 0.256072 0.004002 19 O -1.035566 0.597243 20 O -0.565854 0.112365 21 O -0.497451 0.001166 22 H 0.303016 0.007449 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.763401 -0.005480 5 C 2.463118 -0.056588 6 C -0.221525 0.016334 9 C 1.325787 0.252216 11 C -0.264926 0.030019 15 C -0.743199 0.045277 19 O -1.035566 0.597243 20 O -0.565854 0.112365 21 O -0.194435 0.008615 Electronic spatial extent (au): = 1301.5100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2014 Y= 2.5226 Z= 1.3120 Tot= 3.0868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8462 YY= -56.3424 ZZ= -57.7503 XY= -5.1837 XZ= 2.0602 YZ= 0.4407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5333 YY= 0.9706 ZZ= -0.4373 XY= -5.1837 XZ= 2.0602 YZ= 0.4407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5795 YYY= -4.7727 ZZZ= 1.8609 XYY= -0.4912 XXY= 7.1606 XXZ= -1.6241 XZZ= -6.7082 YZZ= -2.0965 YYZ= -3.1092 XYZ= -0.7303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.9719 YYYY= -526.6613 ZZZZ= -206.5842 XXXY= -13.1463 XXXZ= -6.6320 YYYX= -5.8771 YYYZ= 6.3741 ZZZX= 3.8647 ZZZY= 3.1242 XXYY= -258.1792 XXZZ= -188.1975 YYZZ= -118.2720 XXYZ= 1.6227 YYXZ= 0.5568 ZZXY= 4.5066 N-N= 5.178585907936D+02 E-N=-2.115712859645D+03 KE= 4.592918182283D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00236 -2.64969 -0.94547 -0.88384 2 H(1) -0.00038 -1.70191 -0.60728 -0.56770 3 H(1) -0.00008 -0.35172 -0.12550 -0.11732 4 H(1) -0.00015 -0.67879 -0.24221 -0.22642 5 C(13) -0.00737 -8.28337 -2.95571 -2.76303 6 C(13) -0.01217 -13.67864 -4.88088 -4.56270 7 H(1) 0.00094 4.20430 1.50020 1.40240 8 H(1) -0.00045 -2.03060 -0.72457 -0.67733 9 C(13) 0.05765 64.80773 23.12501 21.61753 10 H(1) 0.00485 21.68328 7.73713 7.23276 11 C(13) -0.00104 -1.16521 -0.41578 -0.38867 12 H(1) 0.00110 4.92595 1.75770 1.64312 13 H(1) 0.01059 47.34736 16.89472 15.79338 14 H(1) 0.00170 7.58403 2.70617 2.52976 15 C(13) 0.02331 26.20438 9.35038 8.74084 16 H(1) -0.00035 -1.58669 -0.56617 -0.52926 17 H(1) 0.00211 9.42588 3.36339 3.14414 18 H(1) -0.00030 -1.34395 -0.47955 -0.44829 19 O(17) 0.06421 -38.92497 -13.88940 -12.98397 20 O(17) 0.01651 -10.01111 -3.57221 -3.33935 21 O(17) 0.01439 -8.72593 -3.11363 -2.91066 22 H(1) 0.00123 5.48645 1.95770 1.83008 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000922 0.002532 -0.003453 2 Atom 0.000916 0.000264 -0.001180 3 Atom -0.001124 0.006335 -0.005211 4 Atom 0.004061 0.000870 -0.004931 5 Atom -0.002142 -0.011056 0.013198 6 Atom 0.048561 -0.029633 -0.018928 7 Atom -0.001734 -0.003632 0.005366 8 Atom -0.000527 -0.002392 0.002919 9 Atom -0.128514 -0.219192 0.347705 10 Atom 0.049620 -0.056020 0.006400 11 Atom 0.001188 0.005648 -0.006836 12 Atom -0.005261 0.010658 -0.005397 13 Atom -0.001412 0.000780 0.000632 14 Atom 0.003995 0.000678 -0.004673 15 Atom 0.003241 -0.005006 0.001765 16 Atom -0.003219 0.002552 0.000668 17 Atom 0.000333 -0.002974 0.002641 18 Atom 0.008537 -0.005100 -0.003437 19 Atom 1.471300 -0.308764 -1.162536 20 Atom -0.279362 -0.255621 0.534983 21 Atom -0.041252 -0.026436 0.067688 22 Atom 0.002801 0.009818 -0.012619 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006980 0.002928 0.004440 2 Atom 0.002954 0.002075 0.002324 3 Atom 0.005265 -0.000131 0.002120 4 Atom 0.006590 0.000415 0.000587 5 Atom 0.001370 0.019275 0.003839 6 Atom -0.020443 0.006847 0.003005 7 Atom -0.000406 0.001318 -0.006012 8 Atom 0.001221 0.004869 0.007487 9 Atom -0.026649 -0.236596 0.055115 10 Atom -0.067006 -0.089845 0.033983 11 Atom -0.016767 -0.010166 0.010983 12 Atom -0.001947 -0.000864 0.001148 13 Atom -0.004282 -0.003777 0.002710 14 Atom -0.007624 0.002187 -0.002268 15 Atom -0.018714 0.021560 -0.017631 16 Atom -0.003231 0.003601 -0.006933 17 Atom -0.000678 0.004660 0.000558 18 Atom -0.005571 0.003305 -0.000722 19 Atom -1.539317 -0.353384 0.202318 20 Atom 0.008857 -0.108876 -0.177486 21 Atom 0.021279 0.001291 0.058768 22 Atom 0.009956 -0.007351 -0.001555 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.816 -0.291 -0.272 0.3454 -0.6359 0.6902 1 C(13) Bbb -0.0046 -0.622 -0.222 -0.207 0.7124 -0.3011 -0.6339 Bcc 0.0107 1.438 0.513 0.480 0.6109 0.7106 0.3490 Baa -0.0029 -1.546 -0.552 -0.516 0.0709 -0.6330 0.7709 2 H(1) Bbb -0.0022 -1.172 -0.418 -0.391 0.7534 -0.4726 -0.4573 Bcc 0.0051 2.718 0.970 0.907 0.6538 0.6132 0.4434 Baa -0.0060 -3.194 -1.140 -1.065 0.3515 -0.3026 0.8859 3 H(1) Bbb -0.0033 -1.761 -0.628 -0.588 0.8229 -0.3514 -0.4465 Bcc 0.0093 4.956 1.768 1.653 0.4464 0.8860 0.1255 Baa -0.0050 -2.680 -0.956 -0.894 0.1349 -0.2465 0.9597 4 H(1) Bbb -0.0043 -2.271 -0.810 -0.758 -0.6052 0.7464 0.2768 Bcc 0.0093 4.951 1.767 1.651 0.7845 0.6182 0.0485 Baa -0.0155 -2.077 -0.741 -0.693 0.7892 0.2447 -0.5633 5 C(13) Bbb -0.0112 -1.504 -0.537 -0.502 -0.2604 0.9640 0.0540 Bcc 0.0267 3.581 1.278 1.194 0.5562 0.1041 0.8245 Baa -0.0359 -4.818 -1.719 -1.607 0.2471 0.9322 -0.2646 6 C(13) Bbb -0.0182 -2.437 -0.870 -0.813 -0.0139 0.2765 0.9609 Bcc 0.0541 7.255 2.589 2.420 0.9689 -0.2337 0.0813 Baa -0.0067 -3.550 -1.267 -1.184 -0.0473 0.8912 0.4510 7 H(1) Bbb -0.0019 -1.015 -0.362 -0.339 0.9902 0.1011 -0.0959 Bcc 0.0086 4.565 1.629 1.523 0.1311 -0.4421 0.8873 Baa -0.0082 -4.375 -1.561 -1.459 0.2742 0.7378 -0.6169 8 H(1) Bbb -0.0021 -1.106 -0.395 -0.369 0.8731 -0.4599 -0.1619 Bcc 0.0103 5.481 1.956 1.828 0.4032 0.4942 0.7702 Baa -0.2291 -30.742 -10.969 -10.254 0.7316 0.6384 0.2391 9 C(13) Bbb -0.2217 -29.757 -10.618 -9.926 -0.5659 0.7643 -0.3091 Bcc 0.4508 60.498 21.587 20.180 -0.3801 0.0908 0.9205 Baa -0.0902 -48.145 -17.179 -16.059 0.5222 0.8306 0.1934 10 H(1) Bbb -0.0570 -30.420 -10.855 -10.147 0.4011 -0.4394 0.8038 Bcc 0.1472 78.565 28.034 26.206 0.7526 -0.3421 -0.5626 Baa -0.0139 -1.859 -0.663 -0.620 0.7273 0.2700 0.6309 11 C(13) Bbb -0.0131 -1.758 -0.627 -0.586 0.3230 0.6765 -0.6619 Bcc 0.0270 3.617 1.291 1.207 -0.6055 0.6852 0.4048 Baa -0.0062 -3.314 -1.183 -1.106 0.7092 0.0339 0.7042 12 H(1) Bbb -0.0048 -2.548 -0.909 -0.850 -0.6942 -0.1401 0.7060 Bcc 0.0110 5.862 2.092 1.955 -0.1226 0.9896 0.0758 Baa -0.0052 -2.779 -0.992 -0.927 0.8319 0.4449 0.3316 13 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 0.0513 -0.6567 0.7524 Bcc 0.0072 3.841 1.371 1.281 -0.5525 0.6089 0.5692 Baa -0.0058 -3.084 -1.101 -1.029 0.3920 0.6803 0.6193 14 H(1) Bbb -0.0050 -2.663 -0.950 -0.888 -0.5182 -0.3930 0.7596 Bcc 0.0108 5.748 2.051 1.917 0.7601 -0.6187 0.1985 Baa -0.0201 -2.694 -0.961 -0.899 0.5352 0.8324 0.1436 15 C(13) Bbb -0.0190 -2.549 -0.909 -0.850 -0.5704 0.2307 0.7883 Bcc 0.0391 5.243 1.871 1.749 0.6231 -0.5038 0.5982 Baa -0.0058 -3.072 -1.096 -1.025 -0.5247 0.4158 0.7428 16 H(1) Bbb -0.0046 -2.431 -0.868 -0.811 0.7827 0.5789 0.2288 Bcc 0.0103 5.503 1.964 1.836 -0.3349 0.7014 -0.6292 Baa -0.0040 -2.155 -0.769 -0.719 0.6068 0.6362 -0.4765 17 H(1) Bbb -0.0022 -1.200 -0.428 -0.400 -0.5022 0.7715 0.3906 Bcc 0.0063 3.355 1.197 1.119 0.6161 0.0023 0.7876 Baa -0.0071 -3.813 -1.361 -1.272 0.3573 0.9237 -0.1385 18 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 -0.1607 0.2069 0.9651 Bcc 0.0113 6.023 2.149 2.009 0.9201 -0.3225 0.2223 Baa -1.2091 87.493 31.220 29.185 0.1517 0.0375 0.9877 19 O(17) Bbb -1.1967 86.592 30.898 28.884 0.4861 0.8672 -0.1076 Bcc 2.4058 -174.085 -62.118 -58.068 0.8606 -0.4965 -0.1134 Baa -0.3073 22.237 7.935 7.417 0.6926 0.6825 0.2333 20 O(17) Bbb -0.2792 20.205 7.210 6.740 0.7105 -0.7013 -0.0579 Bcc 0.5866 -42.442 -15.145 -14.157 -0.1242 -0.2059 0.9707 Baa -0.0680 4.918 1.755 1.641 -0.5810 0.7488 -0.3189 21 O(17) Bbb -0.0287 2.080 0.742 0.694 0.8103 0.4955 -0.3128 Bcc 0.0967 -6.998 -2.497 -2.334 0.0763 0.4401 0.8947 Baa -0.0158 -8.432 -3.009 -2.812 0.4140 -0.1060 0.9041 22 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 0.6828 -0.6207 -0.3854 Bcc 0.0179 9.552 3.408 3.186 0.6020 0.7769 -0.1845 --------------------------------------------------------------------------------- 1\1\GINC-NODE360\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\30-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M008\\0,2\C,1.980436797,1.3930278137,-0.252020472\H,2.432632441,1.776 6033277,0.6639423623\H,1.2762126103,2.1381041264,-0.6261589335\H,2.761 2180665,1.2619030603,-1.0005146139\C,1.2676023118,0.0674793378,0.00127 30601\C,0.0584457145,0.2610154576,0.947174045\H,-0.0958500655,-0.61081 161,1.5799759379\H,0.1727089279,1.134205814,1.5890059778\C,-1.14181926 12,0.4049254636,0.0039702855\H,-0.5126128618,0.2664682713,-1.037100221 1\C,-1.9211143097,1.6896978045,0.0269417535\H,-1.2487255735,2.52621815 77,-0.1547299657\H,-2.3839949777,1.8270224133,1.0063394213\H,-2.700344 7367,1.6898009321,-0.7324478087\C,2.237964228,-0.9914405468,0.51185474 67\H,1.7216889354,-1.9391496754,0.6618490649\H,2.6694248249,-0.6757889 455,1.4626583122\H,3.0486317037,-1.1428491866,-0.2002393642\O,0.710837 5744,-0.4102728258,-1.2145197178\O,-2.0429415657,-0.6431122633,0.01194 24976\O,-1.3694604726,-1.8916346988,-0.0286797478\H,-0.6455353109,-1.7 247612278,-0.6658376202\\Version=EM64L-G09RevD.01\State=2-A\HF=-461.99 14396\S2=0.759008\S2-1=0.\S2A=0.750039\RMSD=9.139e-09\RMSF=8.323e-06\D ipole=0.4547329,1.0043889,0.5091801\Quadrupole=-0.2768232,0.5991283,-0 .3223052,-3.8585886,1.558048,0.3347365\PG=C01 [X(C6H13O3)]\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 12 days 2 hours 28 minutes 51.1 seconds. File lengths (MBytes): RWF= 1564 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 01:12:50 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "42-mha-14-ts08-avtz.chk" ---- M008 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.980436797,1.3930278137,-0.252020472 H,0,2.432632441,1.7766033277,0.6639423623 H,0,1.2762126103,2.1381041264,-0.6261589335 H,0,2.7612180665,1.2619030603,-1.0005146139 C,0,1.2676023118,0.0674793378,0.0012730601 C,0,0.0584457145,0.2610154576,0.947174045 H,0,-0.0958500655,-0.61081161,1.5799759379 H,0,0.1727089279,1.134205814,1.5890059778 C,0,-1.1418192612,0.4049254636,0.0039702855 H,0,-0.5126128618,0.2664682713,-1.0371002211 C,0,-1.9211143097,1.6896978045,0.0269417535 H,0,-1.2487255735,2.5262181577,-0.1547299657 H,0,-2.3839949777,1.8270224133,1.0063394213 H,0,-2.7003447367,1.6898009321,-0.7324478087 C,0,2.237964228,-0.9914405468,0.5118547467 H,0,1.7216889354,-1.9391496754,0.6618490649 H,0,2.6694248249,-0.6757889455,1.4626583122 H,0,3.0486317037,-1.1428491866,-0.2002393642 O,0,0.7108375744,-0.4102728258,-1.2145197178 O,0,-2.0429415657,-0.6431122633,0.0119424976 O,0,-1.3694604726,-1.8916346988,-0.0286797478 H,0,-0.6455353109,-1.7247612278,-0.6658376202 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5262 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5473 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5243 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.42 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5333 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2243 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5028 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.3822 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0919 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0908 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4192 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9787 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.373 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.785 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0729 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0033 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3929 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1326 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9652 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.1988 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.4656 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.3076 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.0158 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.6174 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 111.4725 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 112.2311 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 104.3243 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.3197 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7778 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 111.6659 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 96.3248 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.4742 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 115.8256 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 112.0975 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 104.7269 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 108.0632 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.5192 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.9405 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 111.1484 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.3547 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.0156 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.808 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.408 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.0439 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.5638 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6101 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7621 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3966 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 110.9475 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 102.6886 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 65.4572 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) -60.3178 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.0941 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -54.783 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.442 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) 60.6657 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -173.9581 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) 60.2669 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) -58.5094 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -146.8468 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -25.1342 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 95.9306 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -21.6929 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 100.0198 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -138.9155 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 94.9717 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -143.3157 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -22.2509 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -178.4279 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 61.6916 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -58.0226 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.5463 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.3342 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.9516 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -58.5483 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -178.4287 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 61.857 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 1.1044 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -118.2815 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 110.8469 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -117.9642 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 122.6499 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) -8.2218 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 122.5445 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 3.1586 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -127.7131 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 55.6031 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -63.345 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 176.1198 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -55.2191 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) -174.1672 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 65.2976 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -170.1171 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 70.9348 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -49.6004 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -45.2137 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) 59.4862 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 179.1461 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) -40.4045 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980437 1.393028 -0.252020 2 1 0 2.432632 1.776603 0.663942 3 1 0 1.276213 2.138104 -0.626159 4 1 0 2.761218 1.261903 -1.000515 5 6 0 1.267602 0.067479 0.001273 6 6 0 0.058446 0.261015 0.947174 7 1 0 -0.095850 -0.610812 1.579976 8 1 0 0.172709 1.134206 1.589006 9 6 0 -1.141819 0.404925 0.003970 10 1 0 -0.512613 0.266468 -1.037100 11 6 0 -1.921114 1.689698 0.026942 12 1 0 -1.248726 2.526218 -0.154730 13 1 0 -2.383995 1.827022 1.006339 14 1 0 -2.700345 1.689801 -0.732448 15 6 0 2.237964 -0.991441 0.511855 16 1 0 1.721689 -1.939150 0.661849 17 1 0 2.669425 -0.675789 1.462658 18 1 0 3.048632 -1.142849 -0.200239 19 8 0 0.710838 -0.410273 -1.214520 20 8 0 -2.042942 -0.643112 0.011942 21 8 0 -1.369460 -1.891635 -0.028680 22 1 0 -0.645535 -1.724761 -0.665838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091146 0.000000 3 H 1.091352 1.769845 0.000000 4 H 1.089521 1.772936 1.764401 0.000000 5 C 1.526227 2.171988 2.163616 2.158961 0.000000 6 C 2.532503 2.830899 2.735287 3.478541 1.547335 7 H 3.417975 3.596122 3.782344 4.281218 2.193487 8 H 2.593115 2.525009 2.670672 3.663646 2.203995 9 C 3.284868 3.885070 3.041028 4.120328 2.432938 10 H 2.846187 3.721360 2.621410 3.422017 2.070503 11 C 3.922746 4.400958 3.294011 4.812786 3.577732 12 H 3.423606 3.845067 2.597728 4.288763 3.521596 13 H 4.562903 4.829045 4.019819 5.551580 4.176160 14 H 4.714722 5.320234 4.003159 5.484854 4.349124 15 C 2.517045 2.779045 3.466135 2.763804 1.524338 16 H 3.464898 3.783155 4.299001 3.753773 2.160814 17 H 2.773956 2.590028 3.771232 3.135330 2.157128 18 H 2.752162 3.106359 3.753336 2.550663 2.162769 19 O 2.406279 3.357920 2.675826 2.654436 1.419995 20 O 4.516981 5.129414 4.377113 5.266318 3.385964 21 O 4.696882 5.328377 4.857506 5.286943 3.285289 22 H 4.097265 4.847988 4.314675 4.542922 2.705043 6 7 8 9 10 6 C 0.000000 7 H 1.088268 0.000000 8 H 1.089709 1.765585 0.000000 9 C 1.533290 2.146990 2.184530 0.000000 10 H 2.064820 2.791487 2.849398 1.224295 0.000000 11 C 2.608950 3.322025 2.670714 1.502820 2.267519 12 H 2.837963 3.765539 2.645523 2.129905 2.535135 13 H 2.901964 3.392300 2.712237 2.137780 3.180102 14 H 3.531782 4.174148 3.735274 2.149934 2.627710 15 C 2.551166 2.594697 3.153396 3.691981 3.398127 16 H 2.772817 2.431232 3.564333 3.758613 3.569774 17 H 2.821443 2.768525 3.086363 4.221528 4.154757 18 H 3.496942 3.652396 4.081337 4.471821 3.920328 19 O 2.355666 2.915505 3.245728 2.362542 1.409357 20 O 2.471423 2.500187 3.248861 1.382197 2.066333 21 O 2.761360 2.418753 3.761769 2.308046 2.531503 22 H 2.653433 2.566460 3.731961 2.287030 2.029901 11 12 13 14 15 11 C 0.000000 12 H 1.088521 0.000000 13 H 1.091942 1.767991 0.000000 14 H 1.088059 1.772160 1.772650 0.000000 15 C 4.972080 4.997526 5.436061 5.755366 0.000000 16 H 5.180893 5.424912 5.582058 5.887931 1.089583 17 H 5.360024 5.312316 5.657680 6.264897 1.090789 18 H 5.724798 5.650788 6.307884 6.431009 1.089580 19 O 3.588631 3.685922 4.417657 4.034708 2.377023 20 O 2.336037 3.271577 2.684531 2.535504 4.324049 21 O 3.623998 4.421300 3.991110 3.885000 3.757132 22 H 3.710199 4.323875 4.293435 3.985714 3.199889 16 17 18 19 20 16 H 0.000000 17 H 1.770757 0.000000 18 H 1.771459 1.768381 0.000000 19 O 2.622984 3.327739 2.651549 0.000000 20 O 4.034171 4.930724 5.120437 3.023528 0.000000 21 O 3.167695 4.473809 4.484379 2.815722 1.419167 22 H 2.722584 4.076739 3.768590 1.966896 1.892642 21 22 21 O 0.000000 22 H 0.978716 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.005756 1.363176 -0.247791 2 1 0 2.466655 1.731597 0.670053 3 1 0 1.313018 2.122900 -0.613830 4 1 0 2.782290 1.225336 -0.999490 5 6 0 1.271684 0.047572 -0.003471 6 6 0 0.068389 0.253277 0.947324 7 1 0 -0.098699 -0.621089 1.573339 8 1 0 0.198811 1.119103 1.596016 9 6 0 -1.131789 0.424877 0.008652 10 1 0 -0.507698 0.284644 -1.035256 11 6 0 -1.889589 1.722156 0.044364 12 1 0 -1.203886 2.548893 -0.132257 13 1 0 -2.347559 1.859011 1.026133 14 1 0 -2.670697 1.741471 -0.712847 15 6 0 2.225670 -1.031484 0.495685 16 1 0 1.694130 -1.971716 0.639283 17 1 0 2.664800 -0.730920 1.447866 18 1 0 3.031844 -1.190401 -0.219865 19 8 0 0.703882 -0.410791 -1.221622 20 8 0 -2.050160 -0.608110 0.010467 21 8 0 -1.397604 -1.867245 -0.042305 22 1 0 -0.672680 -1.707118 -0.680059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2881099 1.2865960 0.9872736 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.8735154536 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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. Nuclear repulsion after empirical dispersion term = 517.8585907936 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.92D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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(UwB97XD) = -461.991439580 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13084335D+03 **** Warning!!: The largest beta MO coefficient is 0.13635770D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 9.40D+01 4.37D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.43D+01 3.55D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.09D-01 1.16D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.49D-02 1.39D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D-04 1.54D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.27D-06 1.16D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.78D-08 1.10D-05. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.86D-10 8.14D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.47D-12 8.21D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 5.50D-14 1.26D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.43D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 521 with 69 vectors. Isotropic polarizability for W= 0.000000 96.54 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: Alpha Orbitals: 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) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.34165 -19.31146 -19.27091 -10.37440 -10.35077 Alpha occ. eigenvalues -- -10.30038 -10.29737 -10.28167 -10.27845 -1.26005 Alpha occ. eigenvalues -- -1.12072 -1.03685 -0.90033 -0.87256 -0.81340 Alpha occ. eigenvalues -- -0.79869 -0.72176 -0.65059 -0.64397 -0.60546 Alpha occ. eigenvalues -- -0.58137 -0.54960 -0.54153 -0.53656 -0.52389 Alpha occ. eigenvalues -- -0.50717 -0.49559 -0.48800 -0.46922 -0.46100 Alpha occ. eigenvalues -- -0.45589 -0.44235 -0.44015 -0.40985 -0.38349 Alpha occ. eigenvalues -- -0.36517 -0.32620 Alpha virt. eigenvalues -- 0.02750 0.03379 0.03808 0.04127 0.05313 Alpha virt. eigenvalues -- 0.05406 0.05627 0.05982 0.06373 0.07771 Alpha virt. eigenvalues -- 0.07836 0.07938 0.08747 0.09301 0.10247 Alpha virt. eigenvalues -- 0.11145 0.11470 0.11616 0.11969 0.12199 Alpha virt. eigenvalues -- 0.12486 0.13309 0.13834 0.13927 0.14230 Alpha virt. eigenvalues -- 0.14339 0.14885 0.15190 0.15563 0.16363 Alpha virt. eigenvalues -- 0.17137 0.17458 0.17579 0.18032 0.18655 Alpha virt. eigenvalues -- 0.19137 0.19836 0.20378 0.20836 0.21639 Alpha virt. eigenvalues -- 0.21734 0.22387 0.23167 0.23396 0.23849 Alpha virt. eigenvalues -- 0.24107 0.24565 0.25414 0.25746 0.26243 Alpha virt. eigenvalues -- 0.26988 0.27487 0.28036 0.28351 0.28893 Alpha virt. eigenvalues -- 0.29585 0.29672 0.29921 0.31202 0.31575 Alpha virt. eigenvalues -- 0.31903 0.32126 0.32506 0.32823 0.33808 Alpha virt. eigenvalues -- 0.33851 0.34292 0.34871 0.35349 0.35914 Alpha virt. eigenvalues -- 0.36117 0.36698 0.37102 0.37345 0.38010 Alpha virt. eigenvalues -- 0.38218 0.38948 0.39257 0.39912 0.40192 Alpha virt. eigenvalues -- 0.40462 0.41150 0.41468 0.41681 0.41981 Alpha virt. eigenvalues -- 0.42573 0.42802 0.43227 0.43850 0.44219 Alpha virt. eigenvalues -- 0.44757 0.45345 0.45879 0.46463 0.46892 Alpha virt. eigenvalues -- 0.47118 0.47329 0.48046 0.48501 0.48874 Alpha virt. eigenvalues -- 0.49253 0.50004 0.50350 0.50650 0.51045 Alpha virt. eigenvalues -- 0.51847 0.52362 0.53061 0.53697 0.53873 Alpha virt. eigenvalues -- 0.54776 0.54920 0.55412 0.55540 0.56056 Alpha virt. eigenvalues -- 0.57213 0.57272 0.57900 0.58647 0.59093 Alpha virt. eigenvalues -- 0.59955 0.60527 0.60567 0.61097 0.61460 Alpha virt. eigenvalues -- 0.62376 0.62834 0.63665 0.64553 0.64868 Alpha virt. eigenvalues -- 0.65209 0.66046 0.66519 0.67554 0.67938 Alpha virt. eigenvalues -- 0.68185 0.68761 0.70201 0.70556 0.71234 Alpha virt. eigenvalues -- 0.72674 0.73240 0.73732 0.73795 0.74381 Alpha virt. eigenvalues -- 0.76105 0.76301 0.77293 0.77409 0.78521 Alpha virt. eigenvalues -- 0.78689 0.79551 0.80617 0.80915 0.81895 Alpha virt. eigenvalues -- 0.82014 0.82656 0.83285 0.83866 0.84318 Alpha virt. eigenvalues -- 0.85392 0.85500 0.85756 0.86226 0.86812 Alpha virt. eigenvalues -- 0.87150 0.87832 0.88684 0.89058 0.89934 Alpha virt. eigenvalues -- 0.90502 0.90878 0.91376 0.91518 0.92403 Alpha virt. eigenvalues -- 0.93197 0.93921 0.94450 0.94829 0.95392 Alpha virt. eigenvalues -- 0.95571 0.96936 0.97262 0.97954 0.98315 Alpha virt. eigenvalues -- 0.98908 0.99212 0.99460 1.00354 1.01000 Alpha virt. eigenvalues -- 1.01812 1.03275 1.03800 1.04743 1.05492 Alpha virt. eigenvalues -- 1.06264 1.07023 1.07356 1.07561 1.08642 Alpha virt. eigenvalues -- 1.09089 1.09326 1.10131 1.11281 1.11889 Alpha virt. eigenvalues -- 1.12557 1.12911 1.13390 1.14475 1.15140 Alpha virt. eigenvalues -- 1.15305 1.15811 1.16519 1.16997 1.17719 Alpha virt. eigenvalues -- 1.18575 1.19005 1.20164 1.20619 1.20990 Alpha virt. eigenvalues -- 1.21870 1.22476 1.22674 1.23159 1.23656 Alpha virt. eigenvalues -- 1.25658 1.25840 1.27525 1.27786 1.28395 Alpha virt. eigenvalues -- 1.29123 1.29769 1.30792 1.32338 1.32827 Alpha virt. eigenvalues -- 1.33652 1.34963 1.35675 1.36376 1.37002 Alpha virt. eigenvalues -- 1.38334 1.38525 1.38928 1.39458 1.40215 Alpha virt. eigenvalues -- 1.40425 1.41210 1.42320 1.42507 1.43738 Alpha virt. eigenvalues -- 1.44201 1.44880 1.45418 1.46237 1.47150 Alpha virt. eigenvalues -- 1.47835 1.48559 1.48680 1.49825 1.50082 Alpha virt. eigenvalues -- 1.50772 1.52639 1.53256 1.54311 1.54716 Alpha virt. eigenvalues -- 1.55179 1.55579 1.56943 1.57242 1.58002 Alpha virt. eigenvalues -- 1.58060 1.58542 1.59311 1.59539 1.59867 Alpha virt. eigenvalues -- 1.60436 1.61550 1.62710 1.63065 1.63530 Alpha virt. eigenvalues -- 1.64227 1.64724 1.65734 1.66226 1.66435 Alpha virt. eigenvalues -- 1.67103 1.67806 1.68133 1.68370 1.69332 Alpha virt. eigenvalues -- 1.71069 1.71740 1.71913 1.72517 1.73547 Alpha virt. eigenvalues -- 1.73969 1.74716 1.75390 1.75988 1.77367 Alpha virt. eigenvalues -- 1.78627 1.79337 1.79947 1.80112 1.81019 Alpha virt. eigenvalues -- 1.81231 1.82988 1.84104 1.84851 1.85820 Alpha virt. eigenvalues -- 1.86011 1.87330 1.87853 1.88085 1.89200 Alpha virt. eigenvalues -- 1.90019 1.90961 1.91855 1.92597 1.93348 Alpha virt. eigenvalues -- 1.95143 1.96855 1.98307 1.98368 1.99459 Alpha virt. eigenvalues -- 2.00208 2.01362 2.01597 2.02627 2.03943 Alpha virt. eigenvalues -- 2.04488 2.04565 2.05274 2.06200 2.06900 Alpha virt. eigenvalues -- 2.07254 2.08706 2.09121 2.11141 2.12021 Alpha virt. eigenvalues -- 2.13188 2.13624 2.14319 2.14739 2.15429 Alpha virt. eigenvalues -- 2.16691 2.17947 2.18579 2.19437 2.20436 Alpha virt. eigenvalues -- 2.21460 2.23010 2.24376 2.24794 2.25308 Alpha virt. eigenvalues -- 2.25997 2.27529 2.29692 2.31021 2.31813 Alpha virt. eigenvalues -- 2.32705 2.33784 2.35247 2.35448 2.37659 Alpha virt. eigenvalues -- 2.40128 2.40592 2.42023 2.42133 2.43893 Alpha virt. eigenvalues -- 2.46951 2.48651 2.49854 2.50580 2.51210 Alpha virt. eigenvalues -- 2.54432 2.54864 2.55834 2.57834 2.60733 Alpha virt. eigenvalues -- 2.62450 2.63034 2.64887 2.66975 2.69916 Alpha virt. eigenvalues -- 2.71045 2.71979 2.72801 2.75218 2.76290 Alpha virt. eigenvalues -- 2.77849 2.79857 2.83483 2.84958 2.85556 Alpha virt. eigenvalues -- 2.88540 2.90083 2.92441 2.93756 2.96267 Alpha virt. eigenvalues -- 2.97686 3.00314 3.01153 3.02514 3.03465 Alpha virt. eigenvalues -- 3.05178 3.06684 3.09579 3.11151 3.12611 Alpha virt. eigenvalues -- 3.14230 3.17003 3.17657 3.19417 3.21113 Alpha virt. eigenvalues -- 3.23960 3.25970 3.26867 3.28694 3.30907 Alpha virt. eigenvalues -- 3.32610 3.32910 3.34872 3.36367 3.37600 Alpha virt. eigenvalues -- 3.37958 3.40312 3.41142 3.42647 3.44054 Alpha virt. eigenvalues -- 3.44934 3.45512 3.46239 3.48055 3.49677 Alpha virt. eigenvalues -- 3.49962 3.51703 3.52495 3.52655 3.53497 Alpha virt. eigenvalues -- 3.54093 3.55459 3.56715 3.57503 3.57983 Alpha virt. eigenvalues -- 3.58907 3.59406 3.60983 3.63788 3.64990 Alpha virt. eigenvalues -- 3.66480 3.68326 3.68486 3.68949 3.70757 Alpha virt. eigenvalues -- 3.71661 3.71944 3.73315 3.74821 3.75261 Alpha virt. eigenvalues -- 3.76355 3.76879 3.79171 3.80892 3.82100 Alpha virt. eigenvalues -- 3.82799 3.84037 3.84984 3.85189 3.86419 Alpha virt. eigenvalues -- 3.87911 3.89381 3.89815 3.90798 3.93126 Alpha virt. eigenvalues -- 3.93656 3.94527 3.94997 3.96954 3.98048 Alpha virt. eigenvalues -- 3.98726 3.99356 4.01084 4.02259 4.02993 Alpha virt. eigenvalues -- 4.04465 4.05402 4.07057 4.08440 4.08672 Alpha virt. eigenvalues -- 4.09504 4.10228 4.10969 4.11415 4.12205 Alpha virt. eigenvalues -- 4.15934 4.16370 4.17292 4.20015 4.20727 Alpha virt. eigenvalues -- 4.21575 4.24892 4.26632 4.27462 4.28685 Alpha virt. eigenvalues -- 4.29813 4.30916 4.32314 4.33319 4.34541 Alpha virt. eigenvalues -- 4.35559 4.36466 4.38567 4.41329 4.41759 Alpha virt. eigenvalues -- 4.42735 4.44497 4.47042 4.48025 4.49330 Alpha virt. eigenvalues -- 4.50369 4.51387 4.52495 4.54096 4.55835 Alpha virt. eigenvalues -- 4.57649 4.58769 4.59410 4.59774 4.61283 Alpha virt. eigenvalues -- 4.62618 4.64302 4.64843 4.67100 4.67678 Alpha virt. eigenvalues -- 4.69113 4.69604 4.71318 4.71928 4.74115 Alpha virt. eigenvalues -- 4.74819 4.77844 4.79077 4.79523 4.80874 Alpha virt. eigenvalues -- 4.82016 4.83734 4.84957 4.86818 4.89237 Alpha virt. eigenvalues -- 4.90690 4.91642 4.92472 4.94611 4.96193 Alpha virt. eigenvalues -- 4.98334 5.00327 5.00492 5.02072 5.02825 Alpha virt. eigenvalues -- 5.03108 5.04698 5.05434 5.07042 5.08897 Alpha virt. eigenvalues -- 5.09451 5.12165 5.12803 5.13908 5.17079 Alpha virt. eigenvalues -- 5.18056 5.19103 5.19915 5.21147 5.22168 Alpha virt. eigenvalues -- 5.23398 5.24296 5.25330 5.28334 5.28895 Alpha virt. eigenvalues -- 5.31068 5.32899 5.34284 5.37153 5.39087 Alpha virt. eigenvalues -- 5.41678 5.43257 5.43581 5.45665 5.47012 Alpha virt. eigenvalues -- 5.47994 5.49099 5.50639 5.52064 5.53119 Alpha virt. eigenvalues -- 5.55796 5.56282 5.59165 5.62334 5.63749 Alpha virt. eigenvalues -- 5.66984 5.71055 5.74923 5.78763 5.80686 Alpha virt. eigenvalues -- 5.82025 5.84155 5.87106 5.89450 5.91847 Alpha virt. eigenvalues -- 5.94069 5.95475 5.96001 5.96874 5.97820 Alpha virt. eigenvalues -- 6.04270 6.10428 6.11579 6.13544 6.15013 Alpha virt. eigenvalues -- 6.17333 6.21980 6.27455 6.32208 6.43002 Alpha virt. eigenvalues -- 6.46481 6.52158 6.55618 6.56591 6.57896 Alpha virt. eigenvalues -- 6.58570 6.62227 6.63207 6.67331 6.67726 Alpha virt. eigenvalues -- 6.71556 6.73684 6.74431 6.76291 6.77972 Alpha virt. eigenvalues -- 6.81737 6.83218 6.86680 6.92572 6.97605 Alpha virt. eigenvalues -- 6.99726 7.02124 7.05040 7.06129 7.09922 Alpha virt. eigenvalues -- 7.13062 7.14411 7.18622 7.23753 7.29683 Alpha virt. eigenvalues -- 7.33753 7.42722 7.48142 7.55580 7.56927 Alpha virt. eigenvalues -- 7.62587 7.68024 7.69875 7.94979 7.99595 Alpha virt. eigenvalues -- 8.20304 8.48272 15.52323 15.74052 16.25496 Alpha virt. eigenvalues -- 17.33946 17.86733 17.95589 19.03543 19.31251 Alpha virt. eigenvalues -- 19.81487 Beta occ. eigenvalues -- -19.33847 -19.31120 -19.25682 -10.36965 -10.35113 Beta occ. eigenvalues -- -10.30039 -10.29709 -10.28118 -10.27847 -1.25511 Beta occ. eigenvalues -- -1.08828 -1.03199 -0.89056 -0.86648 -0.81105 Beta occ. eigenvalues -- -0.79786 -0.71305 -0.64392 -0.62568 -0.59371 Beta occ. eigenvalues -- -0.57791 -0.54541 -0.53517 -0.52790 -0.51996 Beta occ. eigenvalues -- -0.50182 -0.49100 -0.48491 -0.45957 -0.45442 Beta occ. eigenvalues -- -0.45153 -0.43897 -0.42490 -0.39730 -0.35198 Beta occ. eigenvalues -- -0.34969 Beta virt. eigenvalues -- -0.06571 0.02827 0.03455 0.03868 0.04169 Beta virt. eigenvalues -- 0.05389 0.05479 0.05659 0.06030 0.06393 Beta virt. eigenvalues -- 0.07856 0.07872 0.08010 0.08748 0.09470 Beta virt. eigenvalues -- 0.10352 0.11217 0.11561 0.11678 0.12020 Beta virt. eigenvalues -- 0.12259 0.12537 0.13366 0.13917 0.14025 Beta virt. eigenvalues -- 0.14268 0.14460 0.14947 0.15310 0.15638 Beta virt. eigenvalues -- 0.16429 0.17217 0.17516 0.17632 0.18076 Beta virt. eigenvalues -- 0.18734 0.19298 0.19901 0.20462 0.20970 Beta virt. eigenvalues -- 0.21768 0.21994 0.22580 0.23273 0.23528 Beta virt. eigenvalues -- 0.23901 0.24270 0.24764 0.25495 0.25935 Beta virt. eigenvalues -- 0.26379 0.27088 0.27570 0.28080 0.28735 Beta virt. eigenvalues -- 0.29175 0.29696 0.29760 0.30000 0.31355 Beta virt. eigenvalues -- 0.31651 0.31994 0.32253 0.32595 0.32879 Beta virt. eigenvalues -- 0.33875 0.33944 0.34415 0.35030 0.35455 Beta virt. eigenvalues -- 0.36020 0.36328 0.36860 0.37222 0.37442 Beta virt. eigenvalues -- 0.38108 0.38309 0.39064 0.39350 0.40011 Beta virt. eigenvalues -- 0.40283 0.40562 0.41224 0.41530 0.41816 Beta virt. eigenvalues -- 0.42144 0.42674 0.42984 0.43416 0.43938 Beta virt. eigenvalues -- 0.44354 0.44863 0.45474 0.45996 0.46657 Beta virt. eigenvalues -- 0.46937 0.47323 0.47371 0.48194 0.48592 Beta virt. eigenvalues -- 0.49028 0.49332 0.50109 0.50403 0.50686 Beta virt. eigenvalues -- 0.51121 0.51919 0.52417 0.53199 0.53757 Beta virt. eigenvalues -- 0.53942 0.54849 0.55051 0.55471 0.55665 Beta virt. eigenvalues -- 0.56114 0.57278 0.57490 0.58007 0.58707 Beta virt. eigenvalues -- 0.59195 0.60066 0.60601 0.60643 0.61201 Beta virt. eigenvalues -- 0.61616 0.62452 0.62907 0.63762 0.64628 Beta virt. eigenvalues -- 0.64947 0.65468 0.66174 0.66723 0.67625 Beta virt. eigenvalues -- 0.68036 0.68209 0.68853 0.70292 0.70618 Beta virt. eigenvalues -- 0.71336 0.72776 0.73324 0.73824 0.73892 Beta virt. eigenvalues -- 0.74457 0.76256 0.76349 0.77365 0.77485 Beta virt. eigenvalues -- 0.78560 0.78804 0.79602 0.80695 0.81005 Beta virt. eigenvalues -- 0.81948 0.82074 0.82725 0.83333 0.83918 Beta virt. eigenvalues -- 0.84407 0.85425 0.85579 0.85841 0.86284 Beta virt. eigenvalues -- 0.86899 0.87207 0.87882 0.88768 0.89126 Beta virt. eigenvalues -- 0.89967 0.90550 0.90929 0.91425 0.91598 Beta virt. eigenvalues -- 0.92475 0.93257 0.94095 0.94483 0.94918 Beta virt. eigenvalues -- 0.95508 0.95688 0.96979 0.97325 0.98032 Beta virt. eigenvalues -- 0.98434 0.98992 0.99271 0.99534 1.00464 Beta virt. eigenvalues -- 1.01030 1.01859 1.03341 1.03841 1.04878 Beta virt. eigenvalues -- 1.05607 1.06401 1.07114 1.07478 1.07686 Beta virt. eigenvalues -- 1.08687 1.09133 1.09416 1.10211 1.11377 Beta virt. eigenvalues -- 1.11957 1.12620 1.13002 1.13572 1.14554 Beta virt. eigenvalues -- 1.15191 1.15345 1.15972 1.16566 1.17070 Beta virt. eigenvalues -- 1.17764 1.18687 1.19110 1.20249 1.20681 Beta virt. eigenvalues -- 1.21014 1.21945 1.22531 1.22785 1.23269 Beta virt. eigenvalues -- 1.23729 1.25739 1.25940 1.27569 1.27810 Beta virt. eigenvalues -- 1.28451 1.29176 1.29881 1.30885 1.32422 Beta virt. eigenvalues -- 1.32895 1.33723 1.35014 1.35753 1.36526 Beta virt. eigenvalues -- 1.37093 1.38411 1.38606 1.38980 1.39518 Beta virt. eigenvalues -- 1.40338 1.40550 1.41330 1.42390 1.42706 Beta virt. eigenvalues -- 1.43812 1.44246 1.44967 1.45503 1.46349 Beta virt. eigenvalues -- 1.47300 1.47926 1.48692 1.48829 1.50010 Beta virt. eigenvalues -- 1.50199 1.50838 1.52754 1.53328 1.54413 Beta virt. eigenvalues -- 1.54755 1.55226 1.55640 1.57001 1.57326 Beta virt. eigenvalues -- 1.58068 1.58173 1.58596 1.59382 1.59697 Beta virt. eigenvalues -- 1.59954 1.60488 1.61621 1.62777 1.63143 Beta virt. eigenvalues -- 1.63664 1.64324 1.64776 1.65847 1.66349 Beta virt. eigenvalues -- 1.66567 1.67182 1.67876 1.68180 1.68469 Beta virt. eigenvalues -- 1.69394 1.71271 1.71841 1.72010 1.72605 Beta virt. eigenvalues -- 1.73627 1.74114 1.74824 1.75491 1.76132 Beta virt. eigenvalues -- 1.77489 1.78715 1.79447 1.80046 1.80248 Beta virt. eigenvalues -- 1.81138 1.81389 1.83172 1.84310 1.84915 Beta virt. eigenvalues -- 1.85958 1.86108 1.87455 1.87970 1.88209 Beta virt. eigenvalues -- 1.89383 1.90195 1.91038 1.91952 1.92725 Beta virt. eigenvalues -- 1.93523 1.95284 1.96994 1.98418 1.98594 Beta virt. eigenvalues -- 1.99597 2.00363 2.01584 2.01798 2.02845 Beta virt. eigenvalues -- 2.04041 2.04578 2.04700 2.05405 2.06331 Beta virt. eigenvalues -- 2.07013 2.07349 2.08794 2.09385 2.11301 Beta virt. eigenvalues -- 2.12172 2.13362 2.13739 2.14475 2.14826 Beta virt. eigenvalues -- 2.15707 2.16908 2.18156 2.18676 2.19604 Beta virt. eigenvalues -- 2.20598 2.21587 2.23085 2.24594 2.24938 Beta virt. eigenvalues -- 2.25380 2.26109 2.27727 2.29881 2.31264 Beta virt. eigenvalues -- 2.32138 2.32844 2.33996 2.35375 2.35694 Beta virt. eigenvalues -- 2.37819 2.40348 2.40717 2.42194 2.42340 Beta virt. eigenvalues -- 2.44070 2.47120 2.49020 2.50089 2.50900 Beta virt. eigenvalues -- 2.51475 2.54682 2.55234 2.56030 2.58060 Beta virt. eigenvalues -- 2.60925 2.62840 2.63304 2.65256 2.67280 Beta virt. eigenvalues -- 2.70471 2.71236 2.72276 2.73181 2.75504 Beta virt. eigenvalues -- 2.76466 2.78317 2.80442 2.83855 2.85357 Beta virt. eigenvalues -- 2.86190 2.88779 2.90758 2.92885 2.94129 Beta virt. eigenvalues -- 2.96711 2.98328 3.00619 3.01343 3.02770 Beta virt. eigenvalues -- 3.03910 3.05378 3.07067 3.10287 3.11424 Beta virt. eigenvalues -- 3.12909 3.14414 3.17205 3.17830 3.19617 Beta virt. eigenvalues -- 3.21435 3.24144 3.26261 3.26992 3.28880 Beta virt. eigenvalues -- 3.31305 3.32817 3.33101 3.35088 3.36452 Beta virt. eigenvalues -- 3.37830 3.38178 3.40585 3.41277 3.42888 Beta virt. eigenvalues -- 3.44385 3.45111 3.45640 3.46485 3.48154 Beta virt. eigenvalues -- 3.49822 3.50292 3.51809 3.52762 3.52906 Beta virt. eigenvalues -- 3.53607 3.54251 3.55579 3.56870 3.57596 Beta virt. eigenvalues -- 3.58219 3.59142 3.59665 3.61108 3.63972 Beta virt. eigenvalues -- 3.65158 3.66597 3.68477 3.68644 3.69118 Beta virt. eigenvalues -- 3.70960 3.71838 3.72071 3.73601 3.75022 Beta virt. eigenvalues -- 3.75357 3.76452 3.77129 3.79489 3.81004 Beta virt. eigenvalues -- 3.82380 3.83096 3.84188 3.85214 3.85443 Beta virt. eigenvalues -- 3.86546 3.88131 3.89533 3.89977 3.91018 Beta virt. eigenvalues -- 3.93300 3.93880 3.94721 3.95188 3.97315 Beta virt. eigenvalues -- 3.98275 3.99127 3.99571 4.01191 4.02519 Beta virt. eigenvalues -- 4.03294 4.04706 4.05722 4.07185 4.08678 Beta virt. eigenvalues -- 4.08846 4.09695 4.10324 4.11296 4.11535 Beta virt. eigenvalues -- 4.12528 4.16152 4.16587 4.17440 4.20246 Beta virt. eigenvalues -- 4.20954 4.21723 4.25043 4.26798 4.27752 Beta virt. eigenvalues -- 4.29039 4.30010 4.31232 4.32707 4.33602 Beta virt. eigenvalues -- 4.34672 4.35863 4.36918 4.38779 4.41720 Beta virt. eigenvalues -- 4.42000 4.43008 4.44691 4.47285 4.48219 Beta virt. eigenvalues -- 4.49463 4.50534 4.51570 4.52689 4.54347 Beta virt. eigenvalues -- 4.56032 4.57816 4.58895 4.59618 4.59937 Beta virt. eigenvalues -- 4.61429 4.62784 4.64370 4.65185 4.67373 Beta virt. eigenvalues -- 4.67802 4.69228 4.69744 4.71425 4.72077 Beta virt. eigenvalues -- 4.74426 4.74995 4.78036 4.79298 4.79634 Beta virt. eigenvalues -- 4.81039 4.82155 4.84018 4.85252 4.87087 Beta virt. eigenvalues -- 4.89364 4.90852 4.91808 4.92605 4.94760 Beta virt. eigenvalues -- 4.96379 4.98586 5.00490 5.00727 5.02429 Beta virt. eigenvalues -- 5.03042 5.03514 5.04809 5.05675 5.07259 Beta virt. eigenvalues -- 5.09095 5.09585 5.12258 5.12966 5.14079 Beta virt. eigenvalues -- 5.17152 5.18159 5.19270 5.20032 5.21351 Beta virt. eigenvalues -- 5.22292 5.23567 5.24395 5.25586 5.28491 Beta virt. eigenvalues -- 5.29022 5.31291 5.33125 5.34403 5.37307 Beta virt. eigenvalues -- 5.39168 5.41759 5.43394 5.43741 5.45792 Beta virt. eigenvalues -- 5.47336 5.48249 5.49249 5.50769 5.52210 Beta virt. eigenvalues -- 5.53320 5.55999 5.56419 5.59297 5.62442 Beta virt. eigenvalues -- 5.63921 5.67133 5.71327 5.75111 5.79141 Beta virt. eigenvalues -- 5.80980 5.82316 5.84463 5.87322 5.89740 Beta virt. eigenvalues -- 5.91958 5.94264 5.95738 5.96101 5.97125 Beta virt. eigenvalues -- 5.98390 6.04344 6.10738 6.11913 6.14348 Beta virt. eigenvalues -- 6.15161 6.17571 6.22626 6.27840 6.32660 Beta virt. eigenvalues -- 6.43550 6.46960 6.52357 6.55764 6.56687 Beta virt. eigenvalues -- 6.58031 6.59045 6.62474 6.63419 6.67743 Beta virt. eigenvalues -- 6.68338 6.71962 6.74761 6.75628 6.77828 Beta virt. eigenvalues -- 6.79052 6.82848 6.84990 6.87779 6.94142 Beta virt. eigenvalues -- 6.98238 7.00340 7.02982 7.06342 7.07242 Beta virt. eigenvalues -- 7.10748 7.14560 7.15332 7.19857 7.27162 Beta virt. eigenvalues -- 7.31416 7.34319 7.43694 7.49954 7.56925 Beta virt. eigenvalues -- 7.57824 7.64725 7.69028 7.71694 7.95855 Beta virt. eigenvalues -- 8.03854 8.20522 8.48467 15.52526 15.74677 Beta virt. eigenvalues -- 16.26732 17.34382 17.86793 17.95643 19.03664 Beta virt. eigenvalues -- 19.31370 19.81700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.179207 0.484265 0.390814 0.528196 -0.553760 -0.093279 2 H 0.484265 0.390979 -0.024906 0.029482 -0.029283 -0.006218 3 H 0.390814 -0.024906 0.399038 -0.013399 -0.103682 -0.060600 4 H 0.528196 0.029482 -0.013399 0.377132 -0.076396 0.005640 5 C -0.553760 -0.029283 -0.103682 -0.076396 5.860734 -0.211373 6 C -0.093279 -0.006218 -0.060600 0.005640 -0.211373 6.751591 7 H 0.038535 0.009783 -0.004456 0.000484 0.095085 0.432221 8 H 0.000970 -0.025578 0.015536 0.006574 -0.112789 0.222865 9 C -0.083492 0.010410 -0.007237 -0.004806 0.226487 -0.406840 10 H -0.078270 -0.012902 -0.009445 -0.001354 0.042873 0.060768 11 C 0.006348 0.003185 -0.000060 0.002365 -0.061183 -0.108725 12 H 0.011581 0.003628 -0.000621 0.000055 0.005572 -0.002470 13 H -0.008115 -0.000733 -0.002182 -0.000020 0.016777 -0.056726 14 H -0.000958 0.000112 0.000559 -0.000318 -0.018717 0.026546 15 C -0.250146 -0.064277 0.040071 -0.053478 -0.715550 0.033464 16 H 0.022006 0.002475 0.004433 -0.001266 -0.089442 -0.050365 17 H -0.034706 -0.008427 0.001669 -0.006785 -0.027262 -0.020821 18 H -0.053509 -0.008817 0.003801 -0.014918 -0.063364 0.000153 19 O 0.086676 -0.005438 0.017140 -0.012541 -0.577732 0.131502 20 O 0.006740 -0.000367 0.000518 0.000123 -0.000628 0.193949 21 O -0.000153 0.000134 -0.000372 0.000122 -0.036447 -0.020642 22 H 0.003333 0.000929 0.000082 0.001084 -0.033037 -0.002065 7 8 9 10 11 12 1 C 0.038535 0.000970 -0.083492 -0.078270 0.006348 0.011581 2 H 0.009783 -0.025578 0.010410 -0.012902 0.003185 0.003628 3 H -0.004456 0.015536 -0.007237 -0.009445 -0.000060 -0.000621 4 H 0.000484 0.006574 -0.004806 -0.001354 0.002365 0.000055 5 C 0.095085 -0.112789 0.226487 0.042873 -0.061183 0.005572 6 C 0.432221 0.222865 -0.406840 0.060768 -0.108725 -0.002470 7 H 0.828142 -0.338042 -0.065519 -0.026338 -0.008277 0.018259 8 H -0.338042 0.987530 -0.131151 -0.008493 -0.042667 -0.036595 9 C -0.065519 -0.131151 6.771507 0.216505 -0.663902 -0.066235 10 H -0.026338 -0.008493 0.216505 0.735969 -0.156666 -0.024173 11 C -0.008277 -0.042667 -0.663902 -0.156666 6.796787 0.400872 12 H 0.018259 -0.036595 -0.066235 -0.024173 0.400872 0.439679 13 H -0.015055 -0.004635 0.023685 0.016527 0.408983 -0.051765 14 H -0.004249 0.006776 -0.120076 -0.045690 0.491550 0.000551 15 C -0.108819 0.068424 -0.100021 -0.011350 -0.007833 -0.004943 16 H -0.015566 0.008235 0.006644 -0.016835 -0.001859 -0.000478 17 H -0.017090 -0.000682 0.017047 0.005397 0.000527 -0.000331 18 H -0.001729 0.001420 -0.004878 -0.003575 0.000224 -0.000206 19 O -0.008516 0.011458 -0.086306 0.000780 -0.004819 0.005890 20 O 0.008277 0.024323 -0.585237 0.051740 0.011419 -0.000403 21 O -0.095159 0.031135 -0.031641 0.014209 0.001509 0.004337 22 H -0.011622 0.007982 0.035081 -0.025488 0.003274 0.001325 13 14 15 16 17 18 1 C -0.008115 -0.000958 -0.250146 0.022006 -0.034706 -0.053509 2 H -0.000733 0.000112 -0.064277 0.002475 -0.008427 -0.008817 3 H -0.002182 0.000559 0.040071 0.004433 0.001669 0.003801 4 H -0.000020 -0.000318 -0.053478 -0.001266 -0.006785 -0.014918 5 C 0.016777 -0.018717 -0.715550 -0.089442 -0.027262 -0.063364 6 C -0.056726 0.026546 0.033464 -0.050365 -0.020821 0.000153 7 H -0.015055 -0.004249 -0.108819 -0.015566 -0.017090 -0.001729 8 H -0.004635 0.006776 0.068424 0.008235 -0.000682 0.001420 9 C 0.023685 -0.120076 -0.100021 0.006644 0.017047 -0.004878 10 H 0.016527 -0.045690 -0.011350 -0.016835 0.005397 -0.003575 11 C 0.408983 0.491550 -0.007833 -0.001859 0.000527 0.000224 12 H -0.051765 0.000551 -0.004943 -0.000478 -0.000331 -0.000206 13 H 0.447409 -0.013514 0.000858 -0.000160 0.000291 0.000127 14 H -0.013514 0.413376 0.002954 0.000227 0.000128 0.000187 15 C 0.000858 0.002954 7.343860 0.416535 0.426001 0.512903 16 H -0.000160 0.000227 0.416535 0.371209 -0.012311 0.006414 17 H 0.000291 0.000128 0.426001 -0.012311 0.392809 0.005469 18 H 0.000127 0.000187 0.512903 0.006414 0.005469 0.375169 19 O -0.005716 0.000447 0.038452 0.032197 0.004236 -0.010943 20 O -0.020553 0.027539 0.012463 -0.001740 -0.001939 0.000795 21 O -0.005300 -0.005652 0.006689 0.010024 0.002448 0.000788 22 H -0.000011 -0.001604 -0.002137 0.000478 -0.001374 -0.001582 19 20 21 22 1 C 0.086676 0.006740 -0.000153 0.003333 2 H -0.005438 -0.000367 0.000134 0.000929 3 H 0.017140 0.000518 -0.000372 0.000082 4 H -0.012541 0.000123 0.000122 0.001084 5 C -0.577732 -0.000628 -0.036447 -0.033037 6 C 0.131502 0.193949 -0.020642 -0.002065 7 H -0.008516 0.008277 -0.095159 -0.011622 8 H 0.011458 0.024323 0.031135 0.007982 9 C -0.086306 -0.585237 -0.031641 0.035081 10 H 0.000780 0.051740 0.014209 -0.025488 11 C -0.004819 0.011419 0.001509 0.003274 12 H 0.005890 -0.000403 0.004337 0.001325 13 H -0.005716 -0.020553 -0.005300 -0.000011 14 H 0.000447 0.027539 -0.005652 -0.001604 15 C 0.038452 0.012463 0.006689 -0.002137 16 H 0.032197 -0.001740 0.010024 0.000478 17 H 0.004236 -0.001939 0.002448 -0.001374 18 H -0.010943 0.000795 0.000788 -0.001582 19 O 9.398433 0.004535 -0.000643 0.016473 20 O 0.004535 9.014132 -0.228558 0.048728 21 O -0.000643 -0.228558 8.750933 0.099688 22 H 0.016473 0.048728 0.099688 0.557447 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.019106 -0.001022 -0.002975 0.000945 0.016448 -0.005456 2 H -0.001022 0.003528 -0.000611 -0.000655 0.000689 -0.002192 3 H -0.002975 -0.000611 0.005203 -0.000413 -0.000173 -0.007189 4 H 0.000945 -0.000655 -0.000413 0.000601 -0.000467 0.001224 5 C 0.016448 0.000689 -0.000173 -0.000467 0.022671 -0.012962 6 C -0.005456 -0.002192 -0.007189 0.001224 -0.012962 0.075889 7 H -0.001440 0.000121 -0.000082 -0.000018 -0.005609 -0.001467 8 H 0.004176 0.001128 0.002297 -0.000297 0.009850 -0.026063 9 C 0.007593 0.001079 0.009668 -0.000768 0.043249 -0.077556 10 H -0.005297 -0.001010 -0.005728 0.000800 -0.018744 0.051653 11 C -0.002019 -0.000238 0.000058 -0.000066 -0.000600 0.005766 12 H -0.000242 0.000104 -0.000377 -0.000004 0.001251 0.000850 13 H 0.000030 -0.000010 0.000156 0.000004 -0.000515 0.000032 14 H 0.000080 0.000023 -0.000061 -0.000011 0.000187 -0.000981 15 C 0.012518 0.000618 0.002741 -0.001483 -0.008625 -0.020394 16 H 0.000567 0.000512 0.000787 -0.000613 -0.017355 -0.011471 17 H -0.000392 -0.001742 -0.000911 0.000837 0.010536 0.010127 18 H 0.000274 0.000353 0.000821 -0.000951 -0.008381 -0.003884 19 O -0.009749 -0.001134 -0.002603 0.001367 -0.084234 0.036600 20 O -0.000022 0.000031 -0.000172 0.000047 -0.002391 -0.000678 21 O -0.000506 -0.000052 -0.000254 0.000021 -0.002628 0.009534 22 H 0.000107 0.000060 0.000293 -0.000147 0.001213 -0.010721 7 8 9 10 11 12 1 C -0.001440 0.004176 0.007593 -0.005297 -0.002019 -0.000242 2 H 0.000121 0.001128 0.001079 -0.001010 -0.000238 0.000104 3 H -0.000082 0.002297 0.009668 -0.005728 0.000058 -0.000377 4 H -0.000018 -0.000297 -0.000768 0.000800 -0.000066 -0.000004 5 C -0.005609 0.009850 0.043249 -0.018744 -0.000600 0.001251 6 C -0.001467 -0.026063 -0.077556 0.051653 0.005766 0.000850 7 H 0.006838 0.000354 0.001426 -0.001500 0.000241 0.000059 8 H 0.000354 0.012187 0.010719 -0.004658 -0.002317 -0.000737 9 C 0.001426 0.010719 0.603259 -0.092798 0.002389 0.001144 10 H -0.001500 -0.004658 -0.092798 -0.042349 0.014205 0.001293 11 C 0.000241 -0.002317 0.002389 0.014205 -0.014783 -0.005979 12 H 0.000059 -0.000737 0.001144 0.001293 -0.005979 0.001924 13 H 0.000316 0.000684 -0.004882 -0.001194 0.010767 0.001132 14 H -0.000092 -0.000274 -0.003226 0.002642 -0.000289 0.000957 15 C 0.003330 -0.000214 0.011834 -0.003066 -0.000056 -0.000102 16 H 0.000642 0.001946 0.006802 -0.002733 0.000126 -0.000016 17 H -0.000423 -0.002303 -0.004823 0.002104 0.000071 0.000000 18 H 0.000267 0.000432 0.002536 -0.001047 -0.000085 -0.000019 19 O 0.002666 -0.005803 -0.124049 0.002860 0.003458 0.000409 20 O 0.000407 0.001255 -0.060605 0.012669 0.001353 -0.000006 21 O -0.001935 -0.001035 -0.010936 0.007213 -0.000181 -0.000105 22 H -0.000715 0.000961 0.024496 -0.009646 -0.000544 -0.000041 13 14 15 16 17 18 1 C 0.000030 0.000080 0.012518 0.000567 -0.000392 0.000274 2 H -0.000010 0.000023 0.000618 0.000512 -0.001742 0.000353 3 H 0.000156 -0.000061 0.002741 0.000787 -0.000911 0.000821 4 H 0.000004 -0.000011 -0.001483 -0.000613 0.000837 -0.000951 5 C -0.000515 0.000187 -0.008625 -0.017355 0.010536 -0.008381 6 C 0.000032 -0.000981 -0.020394 -0.011471 0.010127 -0.003884 7 H 0.000316 -0.000092 0.003330 0.000642 -0.000423 0.000267 8 H 0.000684 -0.000274 -0.000214 0.001946 -0.002303 0.000432 9 C -0.004882 -0.003226 0.011834 0.006802 -0.004823 0.002536 10 H -0.001194 0.002642 -0.003066 -0.002733 0.002104 -0.001047 11 C 0.010767 -0.000289 -0.000056 0.000126 0.000071 -0.000085 12 H 0.001132 0.000957 -0.000102 -0.000016 0.000000 -0.000019 13 H 0.006336 0.000495 0.000104 0.000039 -0.000025 0.000009 14 H 0.000495 0.001423 -0.000122 0.000010 -0.000010 -0.000005 15 C 0.000104 -0.000122 0.030950 0.010757 -0.005304 0.004702 16 H 0.000039 0.000010 0.010757 0.010902 -0.009175 0.004356 17 H -0.000025 -0.000010 -0.005304 -0.009175 0.011108 -0.003766 18 H 0.000009 -0.000005 0.004702 0.004356 -0.003766 0.002423 19 O 0.000158 0.000378 -0.001277 0.007272 -0.006598 0.005814 20 O 0.001555 0.000703 -0.000277 0.000403 -0.000219 0.000006 21 O 0.000151 0.000072 -0.000873 -0.001481 0.000484 -0.000157 22 H 0.000021 -0.000012 0.002506 0.001743 -0.000592 0.000306 19 20 21 22 1 C -0.009749 -0.000022 -0.000506 0.000107 2 H -0.001134 0.000031 -0.000052 0.000060 3 H -0.002603 -0.000172 -0.000254 0.000293 4 H 0.001367 0.000047 0.000021 -0.000147 5 C -0.084234 -0.002391 -0.002628 0.001213 6 C 0.036600 -0.000678 0.009534 -0.010721 7 H 0.002666 0.000407 -0.001935 -0.000715 8 H -0.005803 0.001255 -0.001035 0.000961 9 C -0.124049 -0.060605 -0.010936 0.024496 10 H 0.002860 0.012669 0.007213 -0.009646 11 C 0.003458 0.001353 -0.000181 -0.000544 12 H 0.000409 -0.000006 -0.000105 -0.000041 13 H 0.000158 0.001555 0.000151 0.000021 14 H 0.000378 0.000703 0.000072 -0.000012 15 C -0.001277 -0.000277 -0.000873 0.002506 16 H 0.007272 0.000403 -0.001481 0.001743 17 H -0.006598 -0.000219 0.000484 -0.000592 18 H 0.005814 0.000006 -0.000157 0.000306 19 O 0.761458 0.010516 0.003090 -0.003354 20 O 0.010516 0.160638 -0.010801 -0.002049 21 O 0.003090 -0.010801 0.015563 -0.004017 22 H -0.003354 -0.002049 -0.004017 0.007581 Mulliken charges and spin densities: 1 2 1 C -1.602285 -0.005488 2 H 0.251563 -0.000421 3 H 0.353299 0.000475 4 H 0.234022 -0.000046 5 C 2.463117 -0.056588 6 C -0.818575 0.010661 7 H 0.289651 0.003385 8 H 0.307400 0.002287 9 C 1.049975 0.346550 10 H 0.275813 -0.094334 11 C -1.071051 0.011277 12 H 0.296471 0.001496 13 H 0.269826 0.015362 14 H 0.239828 0.001885 15 C -1.584120 0.038269 16 H 0.309145 0.004022 17 H 0.275705 -0.001015 18 H 0.256072 0.004002 19 O -1.035566 0.597244 20 O -0.565854 0.112364 21 O -0.497451 0.001166 22 H 0.303016 0.007449 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.763401 -0.005480 5 C 2.463117 -0.056588 6 C -0.221524 0.016334 9 C 1.325787 0.252216 11 C -0.264926 0.030019 15 C -0.743199 0.045277 19 O -1.035566 0.597244 20 O -0.565854 0.112364 21 O -0.194435 0.008615 APT charges: 1 1 C -0.003125 2 H -0.015776 3 H -0.015823 4 H -0.001224 5 C 0.378403 6 C -0.077015 7 H 0.019888 8 H 0.021624 9 C 0.753254 10 H -0.261263 11 C -0.004302 12 H 0.015116 13 H -0.007850 14 H 0.016923 15 C 0.034837 16 H -0.002295 17 H -0.015665 18 H 0.000967 19 O -0.363302 20 O -0.482819 21 O -0.226705 22 H 0.236152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035948 5 C 0.378403 6 C -0.035503 9 C 0.491991 11 C 0.019886 15 C 0.017844 19 O -0.363302 20 O -0.482819 21 O 0.009448 Electronic spatial extent (au): = 1301.5100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2014 Y= 2.5226 Z= 1.3120 Tot= 3.0868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8462 YY= -56.3424 ZZ= -57.7503 XY= -5.1837 XZ= 2.0602 YZ= 0.4407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5333 YY= 0.9706 ZZ= -0.4373 XY= -5.1837 XZ= 2.0602 YZ= 0.4407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5795 YYY= -4.7727 ZZZ= 1.8609 XYY= -0.4912 XXY= 7.1606 XXZ= -1.6241 XZZ= -6.7082 YZZ= -2.0965 YYZ= -3.1092 XYZ= -0.7303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.9718 YYYY= -526.6613 ZZZZ= -206.5842 XXXY= -13.1463 XXXZ= -6.6320 YYYX= -5.8771 YYYZ= 6.3741 ZZZX= 3.8647 ZZZY= 3.1242 XXYY= -258.1791 XXZZ= -188.1974 YYZZ= -118.2720 XXYZ= 1.6227 YYXZ= 0.5568 ZZXY= 4.5066 N-N= 5.178585907936D+02 E-N=-2.115712864400D+03 KE= 4.592918193837D+02 Exact polarizability: 116.809 -4.724 94.304 -5.544 0.851 78.511 Approx polarizability: 111.305 -4.376 100.776 -7.301 2.629 93.554 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00236 -2.64968 -0.94547 -0.88384 2 H(1) -0.00038 -1.70193 -0.60729 -0.56770 3 H(1) -0.00008 -0.35173 -0.12550 -0.11732 4 H(1) -0.00015 -0.67879 -0.24221 -0.22642 5 C(13) -0.00737 -8.28336 -2.95571 -2.76303 6 C(13) -0.01217 -13.67864 -4.88088 -4.56270 7 H(1) 0.00094 4.20427 1.50019 1.40239 8 H(1) -0.00045 -2.03062 -0.72457 -0.67734 9 C(13) 0.05765 64.80786 23.12506 21.61758 10 H(1) 0.00485 21.68316 7.73709 7.23272 11 C(13) -0.00104 -1.16524 -0.41579 -0.38868 12 H(1) 0.00110 4.92597 1.75771 1.64313 13 H(1) 0.01059 47.34742 16.89473 15.79340 14 H(1) 0.00170 7.58402 2.70617 2.52976 15 C(13) 0.02331 26.20434 9.35036 8.74083 16 H(1) -0.00035 -1.58667 -0.56616 -0.52926 17 H(1) 0.00211 9.42585 3.36338 3.14413 18 H(1) -0.00030 -1.34394 -0.47955 -0.44829 19 O(17) 0.06421 -38.92487 -13.88936 -12.98394 20 O(17) 0.01651 -10.01104 -3.57219 -3.33932 21 O(17) 0.01439 -8.72584 -3.11360 -2.91063 22 H(1) 0.00123 5.48646 1.95771 1.83009 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000922 0.002532 -0.003453 2 Atom 0.000916 0.000264 -0.001180 3 Atom -0.001124 0.006335 -0.005211 4 Atom 0.004061 0.000870 -0.004931 5 Atom -0.002142 -0.011056 0.013198 6 Atom 0.048561 -0.029633 -0.018928 7 Atom -0.001734 -0.003632 0.005366 8 Atom -0.000527 -0.002392 0.002919 9 Atom -0.128513 -0.219192 0.347705 10 Atom 0.049620 -0.056020 0.006400 11 Atom 0.001188 0.005648 -0.006836 12 Atom -0.005261 0.010658 -0.005397 13 Atom -0.001412 0.000780 0.000632 14 Atom 0.003995 0.000678 -0.004673 15 Atom 0.003241 -0.005006 0.001765 16 Atom -0.003219 0.002552 0.000668 17 Atom 0.000333 -0.002974 0.002641 18 Atom 0.008537 -0.005100 -0.003437 19 Atom 1.471300 -0.308764 -1.162536 20 Atom -0.279361 -0.255620 0.534981 21 Atom -0.041252 -0.026435 0.067687 22 Atom 0.002801 0.009818 -0.012619 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006980 0.002928 0.004440 2 Atom 0.002954 0.002075 0.002324 3 Atom 0.005265 -0.000131 0.002120 4 Atom 0.006590 0.000415 0.000587 5 Atom 0.001370 0.019275 0.003839 6 Atom -0.020443 0.006847 0.003005 7 Atom -0.000406 0.001318 -0.006012 8 Atom 0.001221 0.004869 0.007487 9 Atom -0.026649 -0.236596 0.055115 10 Atom -0.067006 -0.089845 0.033983 11 Atom -0.016767 -0.010166 0.010983 12 Atom -0.001947 -0.000864 0.001148 13 Atom -0.004282 -0.003777 0.002710 14 Atom -0.007624 0.002187 -0.002268 15 Atom -0.018714 0.021560 -0.017631 16 Atom -0.003231 0.003601 -0.006933 17 Atom -0.000678 0.004660 0.000558 18 Atom -0.005571 0.003305 -0.000722 19 Atom -1.539319 -0.353387 0.202320 20 Atom 0.008857 -0.108876 -0.177486 21 Atom 0.021278 0.001291 0.058767 22 Atom 0.009956 -0.007351 -0.001555 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.816 -0.291 -0.272 0.3454 -0.6359 0.6902 1 C(13) Bbb -0.0046 -0.622 -0.222 -0.207 0.7124 -0.3011 -0.6339 Bcc 0.0107 1.438 0.513 0.480 0.6109 0.7106 0.3490 Baa -0.0029 -1.546 -0.552 -0.516 0.0709 -0.6330 0.7709 2 H(1) Bbb -0.0022 -1.172 -0.418 -0.391 0.7534 -0.4726 -0.4573 Bcc 0.0051 2.718 0.970 0.907 0.6538 0.6132 0.4434 Baa -0.0060 -3.194 -1.140 -1.065 0.3515 -0.3026 0.8859 3 H(1) Bbb -0.0033 -1.761 -0.628 -0.588 0.8229 -0.3514 -0.4465 Bcc 0.0093 4.956 1.768 1.653 0.4464 0.8860 0.1255 Baa -0.0050 -2.680 -0.956 -0.894 0.1349 -0.2465 0.9597 4 H(1) Bbb -0.0043 -2.271 -0.810 -0.758 -0.6052 0.7464 0.2768 Bcc 0.0093 4.951 1.767 1.651 0.7845 0.6182 0.0485 Baa -0.0155 -2.077 -0.741 -0.693 0.7892 0.2447 -0.5633 5 C(13) Bbb -0.0112 -1.504 -0.537 -0.502 -0.2604 0.9640 0.0540 Bcc 0.0267 3.581 1.278 1.194 0.5562 0.1041 0.8245 Baa -0.0359 -4.818 -1.719 -1.607 0.2471 0.9322 -0.2646 6 C(13) Bbb -0.0182 -2.437 -0.870 -0.813 -0.0139 0.2765 0.9609 Bcc 0.0541 7.255 2.589 2.420 0.9689 -0.2337 0.0813 Baa -0.0067 -3.550 -1.267 -1.184 -0.0473 0.8912 0.4510 7 H(1) Bbb -0.0019 -1.016 -0.362 -0.339 0.9902 0.1011 -0.0959 Bcc 0.0086 4.565 1.629 1.523 0.1311 -0.4421 0.8873 Baa -0.0082 -4.375 -1.561 -1.459 0.2742 0.7378 -0.6169 8 H(1) Bbb -0.0021 -1.106 -0.395 -0.369 0.8731 -0.4599 -0.1619 Bcc 0.0103 5.481 1.956 1.828 0.4032 0.4942 0.7702 Baa -0.2291 -30.742 -10.969 -10.254 0.7316 0.6384 0.2391 9 C(13) Bbb -0.2217 -29.757 -10.618 -9.926 -0.5659 0.7643 -0.3091 Bcc 0.4508 60.498 21.587 20.180 -0.3801 0.0908 0.9205 Baa -0.0902 -48.145 -17.179 -16.059 0.5222 0.8306 0.1934 10 H(1) Bbb -0.0570 -30.420 -10.855 -10.147 0.4011 -0.4394 0.8038 Bcc 0.1472 78.565 28.034 26.206 0.7526 -0.3421 -0.5626 Baa -0.0139 -1.859 -0.663 -0.620 0.7273 0.2700 0.6309 11 C(13) Bbb -0.0131 -1.758 -0.627 -0.586 0.3230 0.6765 -0.6619 Bcc 0.0270 3.617 1.291 1.207 -0.6055 0.6852 0.4048 Baa -0.0062 -3.314 -1.183 -1.106 0.7092 0.0339 0.7042 12 H(1) Bbb -0.0048 -2.548 -0.909 -0.850 -0.6942 -0.1401 0.7060 Bcc 0.0110 5.862 2.092 1.955 -0.1226 0.9896 0.0758 Baa -0.0052 -2.779 -0.992 -0.927 0.8319 0.4449 0.3316 13 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 0.0513 -0.6567 0.7524 Bcc 0.0072 3.841 1.371 1.281 -0.5525 0.6089 0.5692 Baa -0.0058 -3.084 -1.101 -1.029 0.3920 0.6803 0.6193 14 H(1) Bbb -0.0050 -2.663 -0.950 -0.888 -0.5182 -0.3929 0.7596 Bcc 0.0108 5.748 2.051 1.917 0.7601 -0.6187 0.1985 Baa -0.0201 -2.694 -0.961 -0.899 0.5352 0.8324 0.1436 15 C(13) Bbb -0.0190 -2.549 -0.909 -0.850 -0.5704 0.2307 0.7883 Bcc 0.0391 5.243 1.871 1.749 0.6231 -0.5038 0.5982 Baa -0.0058 -3.072 -1.096 -1.025 -0.5247 0.4158 0.7428 16 H(1) Bbb -0.0046 -2.431 -0.868 -0.811 0.7827 0.5789 0.2288 Bcc 0.0103 5.503 1.964 1.836 -0.3349 0.7014 -0.6292 Baa -0.0040 -2.155 -0.769 -0.719 0.6068 0.6362 -0.4765 17 H(1) Bbb -0.0022 -1.200 -0.428 -0.400 -0.5022 0.7715 0.3906 Bcc 0.0063 3.355 1.197 1.119 0.6161 0.0023 0.7876 Baa -0.0071 -3.813 -1.361 -1.272 0.3573 0.9237 -0.1385 18 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 -0.1607 0.2069 0.9651 Bcc 0.0113 6.023 2.149 2.009 0.9201 -0.3225 0.2223 Baa -1.2091 87.493 31.220 29.185 0.1517 0.0375 0.9877 19 O(17) Bbb -1.1967 86.592 30.898 28.884 0.4861 0.8672 -0.1076 Bcc 2.4058 -174.085 -62.118 -58.068 0.8606 -0.4965 -0.1134 Baa -0.3073 22.237 7.935 7.417 0.6926 0.6825 0.2333 20 O(17) Bbb -0.2792 20.205 7.210 6.740 0.7105 -0.7013 -0.0579 Bcc 0.5866 -42.442 -15.144 -14.157 -0.1242 -0.2059 0.9707 Baa -0.0680 4.918 1.755 1.641 -0.5810 0.7488 -0.3189 21 O(17) Bbb -0.0287 2.080 0.742 0.694 0.8103 0.4955 -0.3128 Bcc 0.0967 -6.998 -2.497 -2.334 0.0763 0.4401 0.8947 Baa -0.0158 -8.432 -3.009 -2.812 0.4140 -0.1060 0.9041 22 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 0.6828 -0.6207 -0.3854 Bcc 0.0179 9.552 3.408 3.186 0.6020 0.7769 -0.1845 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1296.5100 -16.5012 -9.8212 -0.0010 0.0007 0.0007 Low frequencies --- 4.9227 65.4945 112.4894 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 34.3759383 24.7903797 14.1651065 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 -- -1296.5087 65.4166 112.4830 Red. masses -- 1.1534 3.4051 4.1695 Frc consts -- 1.1423 0.0086 0.0311 IR Inten -- 1013.8409 0.3007 11.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.16 0.09 -0.03 0.07 0.06 0.19 2 1 0.00 0.00 0.00 -0.19 0.17 -0.04 0.01 -0.07 0.28 3 1 0.00 0.00 0.00 -0.25 -0.01 -0.04 0.10 0.13 0.25 4 1 0.00 0.00 0.00 -0.15 0.17 -0.04 0.12 0.16 0.23 5 6 0.00 -0.01 0.00 0.02 -0.01 0.01 0.03 0.04 -0.03 6 6 0.00 0.00 0.00 0.01 -0.15 0.02 -0.01 -0.05 -0.04 7 1 0.00 0.00 -0.01 0.01 -0.26 -0.13 0.03 -0.09 -0.08 8 1 -0.04 0.01 0.00 -0.02 -0.25 0.17 -0.06 -0.07 0.00 9 6 -0.03 -0.01 0.06 0.04 -0.04 0.01 0.00 -0.07 -0.05 10 1 0.82 -0.52 -0.20 0.05 -0.10 0.02 -0.04 -0.09 -0.04 11 6 0.01 0.00 -0.02 0.16 0.03 -0.01 0.06 -0.03 -0.16 12 1 0.01 0.00 0.00 0.25 -0.03 0.04 0.10 -0.08 -0.24 13 1 0.01 -0.01 -0.01 0.13 0.06 -0.03 0.06 0.09 -0.18 14 1 0.00 0.00 0.00 0.20 0.12 -0.04 0.06 -0.06 -0.17 15 6 0.00 0.01 0.00 0.18 0.13 0.01 -0.01 -0.04 -0.13 16 1 0.00 0.00 -0.01 0.32 0.06 0.01 -0.04 -0.05 -0.27 17 1 0.01 -0.02 0.01 0.14 0.20 0.01 -0.03 -0.18 -0.08 18 1 -0.01 0.00 -0.01 0.20 0.25 0.00 0.01 0.04 -0.14 19 8 -0.06 0.03 0.00 0.04 -0.10 0.04 0.08 0.18 -0.10 20 8 0.02 0.01 -0.02 -0.07 0.05 -0.01 -0.07 -0.03 0.06 21 8 0.00 0.00 0.00 -0.19 -0.01 -0.04 -0.11 -0.06 0.24 22 1 0.05 0.01 0.04 -0.15 -0.07 0.00 -0.31 -0.28 -0.02 4 5 6 A A A Frequencies -- 202.2813 210.5031 228.8505 Red. masses -- 1.1601 3.9226 1.9390 Frc consts -- 0.0280 0.1024 0.0598 IR Inten -- 0.1854 1.5278 4.4466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.12 0.00 0.04 0.10 -0.01 -0.07 2 1 -0.03 0.00 0.00 -0.16 0.00 0.05 0.20 -0.05 -0.11 3 1 -0.04 -0.01 0.01 -0.18 -0.04 0.07 0.12 0.04 -0.02 4 1 -0.03 0.01 0.00 -0.11 0.08 0.03 0.03 -0.07 -0.14 5 6 -0.01 -0.01 0.00 -0.04 -0.06 0.00 0.03 0.03 -0.04 6 6 -0.01 -0.01 0.01 -0.05 -0.07 -0.02 0.02 0.01 -0.06 7 1 -0.02 -0.02 -0.01 -0.14 -0.10 -0.09 0.05 0.01 -0.05 8 1 0.01 -0.03 0.03 -0.03 -0.11 0.03 0.00 0.01 -0.05 9 6 0.01 0.02 0.00 0.02 0.06 -0.08 0.00 -0.01 -0.03 10 1 0.01 0.04 0.00 0.07 0.13 -0.07 0.05 -0.01 -0.04 11 6 -0.01 0.01 -0.01 0.01 0.05 0.11 -0.04 -0.04 0.12 12 1 0.07 0.06 0.55 -0.08 0.06 -0.20 -0.06 0.01 0.31 13 1 -0.48 -0.27 -0.19 0.40 0.09 0.29 -0.09 -0.25 0.13 14 1 0.35 0.22 -0.37 -0.29 -0.01 0.42 -0.01 0.07 0.09 15 6 0.01 -0.02 -0.04 0.01 -0.03 -0.03 -0.01 0.05 0.11 16 1 0.01 -0.01 0.00 0.05 -0.06 -0.06 0.03 -0.03 -0.21 17 1 0.06 -0.02 -0.06 0.00 -0.04 -0.03 -0.40 -0.04 0.31 18 1 -0.04 -0.03 -0.08 0.01 0.03 -0.04 0.27 0.23 0.38 19 8 -0.01 -0.01 0.00 -0.01 -0.05 -0.01 0.03 0.03 -0.04 20 8 0.02 0.01 -0.04 0.04 0.03 -0.27 -0.02 0.00 -0.07 21 8 0.04 0.02 0.06 0.12 0.06 0.24 -0.10 -0.04 0.05 22 1 0.02 -0.02 0.04 0.08 -0.12 0.15 -0.13 -0.15 0.00 7 8 9 A A A Frequencies -- 239.8012 265.2425 297.9495 Red. masses -- 1.3245 1.4181 1.6475 Frc consts -- 0.0449 0.0588 0.0862 IR Inten -- 1.0768 0.9491 0.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.04 -0.01 0.01 -0.02 0.03 -0.04 2 1 -0.18 0.15 0.06 0.47 -0.27 -0.10 0.28 -0.12 -0.13 3 1 0.13 -0.07 -0.30 -0.02 0.15 0.48 -0.08 0.12 0.27 4 1 0.26 -0.09 0.21 -0.29 0.05 -0.34 -0.26 0.07 -0.29 5 6 0.02 0.02 0.00 0.02 0.00 0.04 -0.03 0.03 -0.01 6 6 0.01 0.02 -0.01 0.01 0.03 0.03 -0.02 -0.01 -0.01 7 1 0.02 0.04 0.02 -0.01 0.04 0.05 0.02 -0.02 -0.01 8 1 -0.03 0.05 -0.04 0.01 0.04 0.01 -0.06 -0.01 -0.01 9 6 0.00 -0.01 -0.02 0.01 0.02 0.00 -0.01 -0.05 -0.02 10 1 0.04 0.00 -0.01 0.03 0.03 0.02 -0.04 -0.02 -0.02 11 6 -0.04 -0.03 0.06 -0.09 -0.03 -0.03 0.14 0.03 0.03 12 1 -0.07 0.00 0.10 -0.18 0.03 -0.08 0.27 -0.07 0.09 13 1 -0.01 -0.12 0.08 -0.08 -0.04 -0.02 0.16 0.04 0.04 14 1 -0.06 -0.01 0.09 -0.11 -0.15 -0.01 0.14 0.20 0.03 15 6 0.02 0.02 0.00 0.08 0.00 -0.04 -0.10 0.02 0.08 16 1 -0.05 0.12 0.42 0.10 0.01 0.06 -0.22 0.13 0.39 17 1 0.38 0.21 -0.22 0.23 0.03 -0.12 0.09 0.18 -0.06 18 1 -0.23 -0.28 -0.22 -0.04 -0.02 -0.17 -0.23 -0.28 0.00 19 8 0.03 0.01 0.01 0.00 -0.02 0.06 0.00 0.05 -0.03 20 8 -0.02 0.00 -0.06 0.00 0.03 -0.05 -0.01 -0.05 -0.01 21 8 -0.08 -0.03 0.01 -0.06 0.00 0.00 0.03 -0.05 0.00 22 1 -0.07 -0.10 0.01 -0.02 -0.04 0.04 -0.02 -0.05 -0.05 10 11 12 A A A Frequencies -- 352.8716 358.6338 383.1849 Red. masses -- 2.8007 2.5050 2.1307 Frc consts -- 0.2055 0.1898 0.1843 IR Inten -- 11.4764 1.4967 6.2489 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.07 0.15 -0.11 0.02 -0.02 0.01 0.14 2 1 0.02 0.18 -0.12 0.19 -0.23 0.05 -0.09 -0.20 0.26 3 1 0.07 -0.01 -0.23 0.38 0.06 -0.04 0.00 0.10 0.29 4 1 0.05 -0.13 -0.02 0.18 -0.32 0.09 0.05 0.20 0.17 5 6 -0.02 0.08 0.09 -0.06 0.00 -0.01 -0.02 -0.03 -0.06 6 6 -0.02 0.12 0.11 -0.09 -0.07 -0.01 -0.01 0.15 -0.10 7 1 0.06 0.21 0.26 -0.07 -0.14 -0.11 0.00 0.34 0.18 8 1 -0.09 0.24 -0.04 -0.11 -0.14 0.09 0.00 0.34 -0.36 9 6 0.01 -0.04 0.03 -0.11 -0.02 0.01 -0.02 -0.02 -0.08 10 1 -0.07 0.08 0.08 -0.13 0.02 0.02 0.02 -0.13 -0.10 11 6 0.11 0.02 0.00 0.02 0.07 -0.01 0.05 0.02 0.06 12 1 0.24 -0.09 -0.03 0.16 -0.05 -0.02 0.12 -0.02 0.19 13 1 0.14 0.12 -0.01 0.04 0.16 -0.02 0.11 -0.10 0.11 14 1 0.13 0.11 -0.01 0.04 0.18 -0.03 0.02 0.23 0.10 15 6 -0.03 -0.02 -0.12 0.10 0.14 -0.01 0.03 0.03 -0.03 16 1 -0.05 -0.06 -0.45 0.31 0.03 0.06 0.10 -0.01 -0.04 17 1 -0.07 -0.33 -0.01 0.09 0.28 -0.06 0.00 0.07 -0.03 18 1 -0.01 0.19 -0.15 0.10 0.29 -0.05 0.05 0.10 -0.03 19 8 -0.05 0.02 0.15 -0.09 0.01 0.00 -0.02 -0.13 -0.02 20 8 0.00 -0.07 -0.13 -0.08 -0.06 -0.02 0.00 -0.02 0.04 21 8 -0.04 -0.11 -0.01 0.09 0.02 0.01 -0.02 -0.03 -0.02 22 1 0.03 -0.14 0.07 0.09 0.11 0.03 0.10 0.03 0.12 13 14 15 A A A Frequencies -- 462.5723 469.4228 537.9554 Red. masses -- 2.2562 3.1406 3.0991 Frc consts -- 0.2844 0.4077 0.5284 IR Inten -- 9.3576 15.7225 11.0794 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 -0.02 -0.06 -0.05 -0.06 0.04 0.09 0.00 2 1 0.12 0.08 -0.02 0.05 0.18 -0.22 -0.05 0.00 0.09 3 1 0.14 0.17 0.00 -0.19 -0.21 -0.13 -0.01 0.09 0.09 4 1 0.08 0.07 -0.02 -0.18 -0.14 -0.18 0.10 0.28 0.03 5 6 0.03 0.11 0.00 0.04 -0.06 0.11 0.07 0.00 -0.11 6 6 -0.05 -0.06 -0.07 -0.10 0.04 -0.01 0.12 -0.01 0.05 7 1 -0.04 -0.26 -0.34 -0.13 0.21 0.21 0.34 0.11 0.28 8 1 -0.18 -0.24 0.19 -0.16 0.21 -0.22 0.17 0.13 -0.14 9 6 -0.05 -0.01 -0.07 -0.12 -0.05 -0.06 -0.09 -0.09 0.19 10 1 0.09 -0.18 -0.07 0.11 -0.23 -0.03 -0.13 -0.02 0.18 11 6 -0.02 -0.01 0.02 -0.01 0.01 0.04 0.01 -0.05 0.00 12 1 -0.01 0.00 0.08 0.08 -0.05 0.12 0.08 -0.14 -0.11 13 1 0.04 -0.10 0.07 0.07 -0.06 0.09 -0.11 0.20 -0.09 14 1 -0.07 0.09 0.07 -0.05 0.21 0.09 0.11 -0.15 -0.11 15 6 -0.09 -0.01 -0.06 0.11 -0.10 0.00 0.00 -0.04 0.02 16 1 -0.26 0.07 -0.19 0.17 -0.14 -0.09 -0.11 0.03 0.08 17 1 -0.01 -0.23 -0.02 0.20 -0.21 0.00 -0.08 0.02 0.05 18 1 -0.14 -0.09 -0.11 0.05 0.04 -0.10 0.07 -0.20 0.14 19 8 0.07 -0.12 0.09 0.20 0.09 -0.02 0.00 -0.05 -0.04 20 8 -0.04 0.01 0.05 -0.14 -0.02 0.04 -0.17 -0.02 -0.13 21 8 0.02 0.04 0.00 0.05 0.09 0.00 0.03 0.12 0.02 22 1 0.28 0.20 0.32 -0.03 0.17 -0.07 0.19 0.26 0.23 16 17 18 A A A Frequencies -- 553.1258 581.7978 615.5616 Red. masses -- 2.0016 1.7011 5.0679 Frc consts -- 0.3608 0.3393 1.1314 IR Inten -- 39.9480 47.9165 42.4970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.07 0.00 -0.04 -0.10 0.01 2 1 0.04 -0.07 0.02 -0.01 0.05 0.02 0.04 -0.19 0.01 3 1 0.11 0.07 -0.01 -0.02 0.04 0.04 0.14 0.04 -0.03 4 1 0.02 -0.11 0.03 0.05 0.17 0.00 -0.05 -0.29 0.03 5 6 -0.06 0.03 0.02 0.06 0.00 -0.02 -0.12 0.02 -0.03 6 6 -0.02 0.01 0.04 0.02 0.01 -0.03 -0.02 0.01 0.13 7 1 0.03 0.03 0.09 0.02 -0.04 -0.12 0.01 0.02 0.16 8 1 -0.07 0.07 -0.04 0.04 -0.05 0.05 0.10 0.02 0.09 9 6 0.06 -0.06 -0.01 -0.07 0.05 0.03 -0.03 0.06 0.20 10 1 0.05 -0.10 -0.01 0.07 -0.05 0.03 0.22 -0.15 0.14 11 6 0.06 -0.15 0.00 -0.07 0.13 0.01 -0.07 0.13 0.04 12 1 -0.02 -0.08 0.03 0.00 0.08 0.00 -0.03 0.08 -0.07 13 1 0.08 -0.25 0.02 -0.07 0.21 0.00 -0.17 0.34 -0.04 14 1 0.03 -0.20 0.03 -0.05 0.19 0.00 0.01 0.03 -0.05 15 6 -0.07 0.07 -0.04 0.04 -0.05 0.02 -0.16 0.16 -0.09 16 1 -0.06 0.07 -0.07 -0.04 -0.01 -0.01 -0.11 0.13 -0.13 17 1 -0.04 0.04 -0.04 0.04 -0.08 0.03 -0.10 0.12 -0.11 18 1 -0.09 0.12 -0.08 0.04 -0.11 0.04 -0.21 0.24 -0.17 19 8 0.01 -0.06 0.02 -0.01 -0.06 0.04 0.31 -0.13 -0.15 20 8 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.06 -0.01 -0.03 21 8 0.05 0.13 0.01 0.05 -0.05 0.01 -0.03 -0.08 0.00 22 1 -0.51 -0.07 -0.65 -0.51 -0.25 -0.66 0.05 -0.13 0.07 19 20 21 A A A Frequencies -- 797.0899 870.3007 885.9486 Red. masses -- 4.2177 2.5241 2.0235 Frc consts -- 1.5788 1.1264 0.9358 IR Inten -- 3.5065 18.1085 11.3766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.22 0.04 0.02 0.02 0.00 -0.04 -0.09 -0.01 2 1 -0.15 -0.18 0.05 0.03 0.04 -0.01 -0.16 -0.22 0.10 3 1 -0.22 -0.31 0.06 0.02 0.02 -0.02 -0.07 -0.06 0.09 4 1 -0.13 -0.16 0.02 0.02 0.01 0.01 0.03 0.07 0.04 5 6 0.04 0.02 -0.01 0.02 -0.02 0.01 0.03 0.06 -0.01 6 6 0.26 -0.01 -0.19 0.10 -0.09 0.21 0.03 0.21 0.09 7 1 0.38 -0.06 -0.24 0.10 0.04 0.39 -0.02 -0.19 -0.48 8 1 0.35 -0.08 -0.12 0.18 0.06 0.00 -0.04 -0.18 0.63 9 6 -0.02 -0.01 -0.02 0.05 -0.01 -0.16 0.01 0.04 0.00 10 1 0.01 -0.05 -0.02 0.07 -0.15 -0.06 -0.03 -0.09 0.04 11 6 -0.02 0.03 -0.01 -0.02 0.11 -0.08 0.04 -0.05 -0.03 12 1 -0.02 0.03 0.01 -0.27 0.36 0.16 0.01 -0.01 0.07 13 1 -0.03 0.03 -0.01 0.16 -0.41 0.09 0.12 -0.20 0.04 14 1 -0.03 0.06 0.00 -0.26 0.21 0.17 -0.04 0.02 0.06 15 6 -0.10 0.12 -0.05 -0.03 0.04 -0.04 0.04 -0.01 0.02 16 1 -0.16 0.16 -0.08 -0.08 0.08 0.04 -0.03 0.02 -0.04 17 1 -0.10 0.11 -0.05 -0.14 0.12 -0.01 0.08 -0.13 0.04 18 1 -0.12 0.12 -0.07 0.04 -0.06 0.07 0.02 -0.06 0.00 19 8 0.05 0.09 0.22 -0.03 -0.01 -0.03 0.00 -0.01 -0.07 20 8 -0.09 -0.03 -0.02 -0.11 0.00 0.02 -0.08 -0.02 -0.02 21 8 0.02 0.01 0.00 0.04 -0.05 -0.01 0.01 -0.02 0.00 22 1 -0.01 0.05 -0.02 0.03 0.06 0.02 0.02 0.05 0.02 22 23 24 A A A Frequencies -- 916.4946 943.5863 952.8416 Red. masses -- 2.2843 1.6774 1.7938 Frc consts -- 1.1305 0.8799 0.9595 IR Inten -- 29.5401 5.1342 3.3119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.07 0.10 0.03 0.02 0.07 0.02 0.04 2 1 0.20 0.23 -0.12 0.04 0.34 -0.08 0.08 0.34 -0.09 3 1 0.07 0.02 -0.12 -0.24 -0.27 0.03 -0.19 -0.24 -0.01 4 1 -0.15 -0.32 0.00 0.00 0.27 -0.13 -0.06 0.12 -0.10 5 6 -0.02 0.05 0.17 0.00 -0.08 0.01 0.01 -0.04 0.06 6 6 0.10 -0.01 -0.10 -0.04 0.04 -0.04 0.08 0.03 0.05 7 1 0.15 0.01 -0.07 -0.16 0.00 -0.14 0.09 -0.06 -0.07 8 1 0.14 -0.01 -0.12 0.01 -0.03 0.05 0.16 -0.08 0.17 9 6 0.04 0.01 0.02 0.03 0.05 0.05 -0.06 -0.04 -0.05 10 1 -0.06 0.00 -0.03 0.02 -0.03 0.02 -0.04 0.02 -0.01 11 6 0.02 0.03 0.02 0.07 -0.01 0.02 -0.08 -0.04 -0.03 12 1 -0.14 0.16 -0.04 -0.16 0.17 -0.02 0.29 -0.32 0.05 13 1 -0.10 0.00 -0.04 -0.07 -0.10 -0.03 0.15 0.11 0.06 14 1 0.05 -0.19 -0.02 0.09 -0.31 -0.01 -0.11 0.45 0.01 15 6 0.00 0.02 0.10 -0.09 -0.01 -0.04 -0.07 0.01 0.00 16 1 -0.01 -0.02 -0.18 0.28 -0.20 0.14 0.18 -0.13 0.04 17 1 0.35 -0.40 0.07 -0.13 0.35 -0.13 0.01 0.13 -0.07 18 1 -0.25 0.20 -0.23 -0.02 0.27 -0.02 -0.10 0.26 -0.09 19 8 -0.07 -0.05 -0.14 0.01 -0.01 0.01 -0.02 -0.02 -0.05 20 8 -0.07 -0.01 -0.01 -0.08 0.02 0.00 0.08 -0.04 0.00 21 8 0.02 -0.03 0.00 0.03 -0.06 0.00 -0.05 0.08 0.00 22 1 0.02 0.05 0.02 0.02 0.03 0.01 -0.02 -0.02 0.01 25 26 27 A A A Frequencies -- 980.4917 1023.8366 1037.0947 Red. masses -- 1.9030 1.3683 3.2962 Frc consts -- 1.0779 0.8451 2.0888 IR Inten -- 8.8951 2.9588 1.6972 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 0.02 -0.03 0.02 0.11 -0.02 0.01 0.04 2 1 -0.10 0.11 0.01 0.26 0.29 -0.15 0.11 0.10 -0.06 3 1 -0.34 -0.42 0.12 0.05 -0.04 -0.18 0.04 0.00 -0.08 4 1 0.01 0.26 -0.09 -0.23 -0.43 -0.02 -0.10 -0.21 0.00 5 6 0.17 0.02 0.05 0.02 0.00 0.01 -0.02 0.02 0.00 6 6 -0.08 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.05 -0.02 7 1 -0.02 0.03 0.11 -0.17 0.02 -0.07 0.10 -0.03 -0.10 8 1 -0.38 0.08 -0.07 0.10 -0.02 0.05 -0.16 0.00 0.07 9 6 0.02 -0.03 0.00 -0.01 0.03 0.00 0.05 -0.03 0.02 10 1 -0.01 0.09 0.00 0.03 0.01 0.00 -0.07 -0.17 0.01 11 6 0.00 0.03 0.03 -0.01 -0.04 0.01 0.07 0.13 -0.01 12 1 -0.04 0.05 -0.05 0.11 -0.14 -0.02 -0.39 0.51 0.03 13 1 -0.09 0.11 -0.03 0.01 0.07 0.00 -0.10 -0.20 -0.04 14 1 0.05 -0.07 -0.04 0.03 0.03 -0.03 -0.03 -0.26 0.08 15 6 0.01 0.12 -0.03 0.05 0.00 -0.09 0.01 -0.04 -0.05 16 1 -0.36 0.31 -0.15 -0.19 0.17 0.11 0.06 -0.04 0.13 17 1 -0.02 -0.13 0.06 -0.29 0.18 0.01 -0.15 0.18 -0.03 18 1 -0.01 -0.16 0.01 0.26 -0.34 0.24 0.15 -0.10 0.13 19 8 -0.05 -0.03 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.00 20 8 0.02 -0.01 0.01 -0.02 0.03 0.00 0.07 -0.27 -0.01 21 8 -0.01 0.01 0.00 0.01 -0.03 0.00 -0.10 0.19 0.00 22 1 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.06 28 29 30 A A A Frequencies -- 1087.1526 1108.0392 1194.1138 Red. masses -- 1.5595 1.8598 2.3267 Frc consts -- 1.0860 1.3453 1.9547 IR Inten -- 0.7039 10.7995 58.6441 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 -0.02 0.05 -0.06 0.03 -0.09 2 1 0.01 0.01 0.00 0.07 0.15 -0.05 -0.09 -0.36 0.09 3 1 0.02 0.03 0.00 -0.09 -0.15 -0.05 0.17 0.31 0.09 4 1 0.05 0.09 0.00 -0.10 -0.07 -0.06 0.17 -0.03 0.16 5 6 0.01 -0.09 -0.02 -0.01 0.04 -0.06 0.14 -0.02 0.20 6 6 -0.03 -0.02 -0.02 -0.05 -0.01 -0.06 0.02 -0.02 -0.09 7 1 -0.55 0.12 0.04 0.31 -0.04 -0.01 -0.26 0.07 -0.05 8 1 0.56 -0.07 -0.06 -0.18 0.02 -0.08 -0.26 0.03 -0.09 9 6 -0.02 0.11 0.05 -0.04 -0.03 0.17 0.08 0.00 0.11 10 1 -0.02 0.04 0.08 -0.18 0.05 0.15 0.05 0.15 0.08 11 6 0.04 -0.05 -0.05 0.01 0.02 -0.14 -0.05 -0.01 -0.06 12 1 0.03 -0.02 0.10 -0.06 0.15 0.26 0.07 -0.06 0.13 13 1 0.16 -0.23 0.04 0.32 -0.50 0.09 0.17 -0.04 0.05 14 1 -0.06 0.03 0.06 -0.30 0.24 0.20 -0.13 0.26 0.05 15 6 0.01 0.08 0.02 0.02 -0.01 0.01 -0.06 -0.02 -0.07 16 1 -0.23 0.19 -0.17 0.02 -0.02 -0.02 0.06 -0.04 0.18 17 1 0.09 -0.21 0.07 0.05 -0.05 0.01 -0.21 0.29 -0.10 18 1 -0.11 -0.05 -0.09 0.00 -0.02 0.00 0.09 0.12 0.08 19 8 0.00 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.04 20 8 0.00 -0.08 0.00 0.05 0.07 -0.01 -0.03 -0.02 -0.01 21 8 -0.02 0.03 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.01 -0.04 -0.02 0.00 0.08 0.02 31 32 33 A A A Frequencies -- 1233.0867 1252.9435 1274.4579 Red. masses -- 2.2231 2.8555 3.3919 Frc consts -- 1.9916 2.6412 3.2459 IR Inten -- 5.2179 28.3204 42.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.04 -0.03 0.03 0.07 -0.06 0.01 2 1 -0.22 -0.03 0.08 0.01 -0.09 0.02 -0.17 0.12 0.05 3 1 -0.11 -0.05 0.22 -0.01 -0.04 -0.05 -0.21 -0.27 0.09 4 1 0.15 0.31 -0.02 -0.09 -0.19 0.01 -0.06 0.15 -0.15 5 6 -0.14 0.08 0.20 0.13 0.14 -0.05 -0.16 0.20 -0.05 6 6 -0.01 -0.02 -0.04 -0.02 -0.08 0.04 -0.02 -0.07 -0.02 7 1 0.36 -0.03 0.03 0.32 0.01 0.26 -0.19 0.02 0.05 8 1 0.46 -0.08 -0.06 -0.12 0.07 -0.12 -0.01 0.11 -0.27 9 6 -0.13 0.04 -0.01 -0.12 0.27 -0.05 0.28 0.11 0.06 10 1 0.02 -0.02 0.00 0.34 0.41 0.05 0.05 -0.21 -0.06 11 6 0.05 -0.01 0.00 0.06 -0.08 -0.01 -0.10 -0.04 -0.02 12 1 -0.01 0.03 -0.02 0.12 -0.14 -0.01 0.13 -0.19 0.10 13 1 -0.01 -0.14 -0.01 0.12 -0.18 0.03 0.21 0.25 0.09 14 1 0.02 -0.16 0.02 0.09 -0.18 -0.04 0.00 0.36 -0.10 15 6 0.06 -0.02 -0.08 -0.06 -0.05 0.02 0.05 -0.05 0.01 16 1 -0.08 0.09 0.19 0.21 -0.19 0.05 0.09 -0.07 0.08 17 1 -0.21 0.04 0.04 0.11 0.12 -0.10 0.06 -0.10 0.03 18 1 0.23 -0.24 0.18 0.00 0.20 0.01 0.12 -0.13 0.10 19 8 0.01 -0.02 -0.04 0.00 -0.03 -0.01 0.01 -0.01 0.01 20 8 0.04 0.02 0.00 0.00 -0.08 0.02 -0.09 -0.08 0.00 21 8 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 22 1 0.01 -0.06 -0.01 -0.05 0.03 -0.02 0.01 0.07 0.04 34 35 36 A A A Frequencies -- 1296.6301 1328.3301 1370.2364 Red. masses -- 1.7130 1.7867 1.2086 Frc consts -- 1.6969 1.8574 1.3370 IR Inten -- 5.3998 60.9601 2.6579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.04 -0.01 -0.01 0.01 -0.01 0.00 2 1 -0.05 -0.13 0.05 -0.11 0.03 0.05 -0.06 0.01 0.03 3 1 -0.10 -0.12 0.01 -0.07 -0.07 0.05 -0.04 -0.04 0.02 4 1 -0.04 -0.14 0.01 -0.03 0.04 -0.07 -0.04 -0.03 -0.04 5 6 0.11 0.17 -0.02 -0.09 0.04 0.00 -0.02 0.04 -0.02 6 6 -0.03 -0.02 0.01 0.20 -0.04 0.01 -0.02 0.02 0.00 7 1 -0.49 0.11 0.08 -0.68 0.10 -0.02 -0.15 0.01 -0.06 8 1 0.49 -0.07 -0.02 -0.60 0.12 -0.03 0.24 -0.03 0.01 9 6 -0.04 -0.09 0.00 -0.11 0.01 0.01 0.01 -0.11 0.00 10 1 -0.26 -0.39 0.01 -0.02 0.09 0.02 0.48 0.71 0.01 11 6 0.01 0.02 0.01 0.04 0.00 -0.01 0.02 0.00 -0.01 12 1 -0.06 0.07 -0.02 -0.01 0.03 -0.01 -0.13 0.13 0.02 13 1 -0.09 0.01 -0.03 -0.07 -0.11 -0.04 -0.09 0.09 -0.07 14 1 -0.01 -0.04 0.03 -0.04 -0.10 0.07 -0.09 0.13 0.09 15 6 -0.04 -0.05 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 16 1 0.16 -0.14 0.08 -0.01 0.01 0.03 0.07 -0.04 0.03 17 1 0.10 0.08 -0.09 -0.04 -0.03 0.04 0.05 -0.06 -0.01 18 1 0.06 0.15 0.06 0.01 -0.03 -0.01 0.04 -0.03 0.05 19 8 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 20 8 0.04 0.05 -0.01 0.02 0.01 0.00 -0.01 0.00 0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 0.02 -0.12 -0.02 -0.01 -0.03 -0.02 -0.07 0.22 -0.02 37 38 39 A A A Frequencies -- 1406.2734 1416.5028 1422.3333 Red. masses -- 1.3121 1.3131 1.2591 Frc consts -- 1.5289 1.5524 1.5008 IR Inten -- 19.3310 6.3514 6.4692 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.02 -0.02 -0.04 0.01 -0.06 -0.09 0.01 2 1 -0.08 -0.29 0.19 0.04 0.13 -0.08 0.19 0.32 -0.26 3 1 -0.25 -0.20 -0.02 0.13 0.09 -0.01 0.30 0.25 0.01 4 1 -0.06 -0.32 -0.04 0.02 0.16 0.01 0.13 0.38 0.11 5 6 0.00 -0.05 0.01 0.00 0.01 -0.01 0.02 0.01 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 7 1 0.06 -0.01 -0.01 -0.09 0.00 -0.03 -0.03 -0.03 -0.04 8 1 -0.06 0.01 0.01 0.04 0.00 -0.01 -0.04 0.05 -0.07 9 6 0.00 0.01 0.00 0.02 -0.05 0.00 -0.02 0.02 0.00 10 1 -0.05 -0.05 0.00 0.08 0.11 -0.01 -0.06 -0.06 0.01 11 6 0.00 -0.01 0.00 -0.07 0.13 0.01 0.03 -0.05 0.00 12 1 -0.01 0.00 0.00 0.41 -0.31 -0.10 -0.16 0.12 0.04 13 1 0.01 0.01 0.00 0.14 -0.47 0.18 -0.08 0.17 -0.08 14 1 0.01 0.01 -0.01 0.10 -0.44 -0.18 -0.06 0.17 0.09 15 6 -0.07 0.09 -0.04 -0.03 0.02 -0.01 -0.05 0.05 -0.03 16 1 0.38 -0.15 0.16 0.13 -0.06 0.06 0.25 -0.11 0.12 17 1 0.20 -0.43 0.01 0.10 -0.14 -0.02 0.19 -0.27 -0.03 18 1 0.15 -0.31 0.28 0.07 -0.08 0.12 0.14 -0.16 0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.05 0.00 -0.03 0.08 -0.01 0.02 -0.06 0.00 40 41 42 A A A Frequencies -- 1474.1860 1481.0911 1486.5606 Red. masses -- 1.0780 1.0469 1.0549 Frc consts -- 1.3802 1.3531 1.3735 IR Inten -- 11.2747 3.8876 0.2933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.02 0.01 0.02 0.01 0.00 -0.02 2 1 -0.20 0.17 0.03 0.25 -0.25 -0.02 -0.07 0.13 -0.02 3 1 0.08 0.12 0.14 0.00 -0.15 -0.34 -0.06 0.06 0.23 4 1 -0.08 -0.07 -0.09 0.02 0.24 0.00 0.06 -0.16 0.08 5 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 6 6 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.03 7 1 0.03 0.37 0.47 -0.01 0.06 0.08 -0.02 -0.15 -0.19 8 1 -0.09 -0.38 0.48 0.00 -0.06 0.08 0.03 0.15 -0.18 9 6 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 10 1 0.01 -0.01 -0.02 0.02 0.03 -0.03 -0.01 0.00 -0.03 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.03 12 1 0.01 0.02 0.17 0.08 0.03 0.44 0.07 0.05 0.51 13 1 0.06 0.13 0.01 0.14 0.28 0.01 0.20 0.32 0.03 14 1 -0.02 -0.09 0.01 -0.08 -0.30 0.04 -0.05 -0.35 0.01 15 6 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.02 16 1 -0.04 0.01 -0.07 0.01 0.05 0.33 0.03 -0.07 -0.33 17 1 0.16 0.02 -0.09 -0.20 -0.21 0.15 0.13 0.22 -0.12 18 1 0.10 0.01 0.12 -0.06 0.15 -0.13 0.01 -0.19 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1492.5188 1497.1005 1501.4547 Red. masses -- 1.0528 1.0566 1.0611 Frc consts -- 1.3817 1.3953 1.4094 IR Inten -- 1.1220 5.7778 2.1594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.03 0.02 0.00 2 1 0.21 0.08 -0.16 -0.06 -0.06 0.07 0.45 -0.27 -0.12 3 1 -0.19 -0.04 0.25 0.09 0.01 -0.15 -0.20 -0.25 -0.19 4 1 0.27 -0.12 0.30 -0.11 0.09 -0.13 0.25 0.17 0.25 5 6 0.00 0.02 -0.01 -0.01 -0.02 0.01 -0.04 0.01 0.01 6 6 0.01 0.00 -0.02 0.01 0.00 0.01 0.01 0.00 -0.02 7 1 -0.05 0.10 0.11 -0.03 -0.06 -0.09 -0.01 0.07 0.09 8 1 -0.01 -0.09 0.11 0.00 0.06 -0.06 -0.04 -0.07 0.09 9 6 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 10 1 0.03 0.05 0.01 0.00 0.03 0.02 0.02 0.02 -0.01 11 6 -0.02 -0.01 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 12 1 -0.19 0.12 -0.07 -0.28 0.20 -0.01 0.03 -0.04 -0.07 13 1 0.30 -0.01 0.15 0.43 0.05 0.21 -0.08 -0.06 -0.03 14 1 0.27 0.08 -0.28 0.36 0.07 -0.38 -0.04 0.04 0.04 15 6 0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.02 16 1 0.20 -0.10 0.00 -0.21 0.11 0.06 -0.12 0.01 -0.31 17 1 -0.26 -0.02 0.14 0.24 -0.02 -0.12 0.29 0.22 -0.20 18 1 -0.21 -0.20 -0.20 0.21 0.23 0.18 0.16 -0.06 0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.07 0.00 46 47 48 A A A Frequencies -- 1513.3589 1556.5258 1832.1318 Red. masses -- 1.0541 1.1214 1.0550 Frc consts -- 1.4224 1.6007 2.0865 IR Inten -- 8.0091 51.1109 73.9134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.08 0.16 -0.13 -0.02 0.02 0.00 0.00 0.01 0.00 3 1 -0.21 0.00 0.37 0.01 0.01 0.01 0.00 0.00 0.00 4 1 0.23 -0.26 0.27 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 7 1 0.02 -0.04 -0.04 0.01 0.00 0.01 0.00 0.01 -0.01 8 1 -0.02 0.04 -0.03 -0.01 0.00 0.00 -0.03 0.00 -0.02 9 6 0.01 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.06 10 1 0.01 0.01 -0.01 -0.15 -0.18 -0.07 0.17 -0.15 0.97 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 1 0.07 -0.04 0.03 -0.02 0.02 0.02 0.01 -0.01 0.01 13 1 -0.07 0.00 -0.03 0.00 0.03 0.00 -0.01 0.03 -0.01 14 1 -0.07 -0.04 0.07 0.01 0.00 0.00 0.00 -0.02 0.00 15 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.26 0.19 0.36 0.02 0.00 0.05 0.00 0.00 0.00 17 1 0.14 -0.22 -0.01 -0.02 -0.04 0.02 0.00 -0.01 0.00 18 1 0.19 0.44 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 20 8 0.00 0.00 0.00 0.05 -0.01 -0.03 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 0.03 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 -0.31 0.91 -0.08 -0.01 0.06 0.01 49 50 51 A A A Frequencies -- 3043.4991 3050.8721 3052.5557 Red. masses -- 1.0352 1.0349 1.0383 Frc consts -- 5.6498 5.6753 5.7004 IR Inten -- 18.1532 20.6382 6.9840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.25 0.19 0.50 0.06 0.04 0.12 0.03 0.02 0.05 3 1 -0.39 0.40 -0.20 -0.10 0.11 -0.05 -0.03 0.04 -0.02 4 1 0.34 -0.07 -0.33 0.09 -0.02 -0.08 0.04 -0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.02 -0.01 8 1 0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 9 6 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.04 -0.02 12 1 -0.02 -0.03 0.01 -0.05 -0.06 0.01 0.29 0.34 -0.08 13 1 0.02 0.00 -0.03 0.05 -0.01 -0.11 -0.31 0.09 0.68 14 1 0.02 0.00 0.02 0.05 0.00 0.05 -0.31 0.00 -0.32 15 6 0.01 -0.01 0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 16 1 0.07 0.12 -0.02 -0.27 -0.45 0.07 -0.04 -0.07 0.01 17 1 -0.07 -0.05 -0.14 0.23 0.17 0.52 0.04 0.03 0.08 18 1 -0.10 0.02 0.09 0.38 -0.07 -0.35 0.06 -0.01 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3082.5498 3117.9154 3127.8572 Red. masses -- 1.0614 1.1021 1.1022 Frc consts -- 5.9423 6.3124 6.3532 IR Inten -- 15.7404 26.1215 8.1038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.02 -0.06 -0.03 0.02 0.03 2 1 0.00 0.00 0.01 0.27 0.23 0.55 -0.06 -0.04 -0.10 3 1 -0.02 0.03 -0.01 0.46 -0.51 0.23 0.13 -0.14 0.08 4 1 0.03 0.00 -0.03 0.06 -0.01 -0.09 0.30 -0.06 -0.29 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.09 -0.48 0.32 0.00 -0.01 0.01 0.01 0.05 -0.04 8 1 0.10 0.65 0.47 0.00 0.01 0.01 0.01 0.04 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.04 0.05 -0.01 0.04 0.05 -0.01 13 1 -0.01 0.01 0.03 0.02 -0.01 -0.05 0.03 -0.01 -0.06 14 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.03 0.00 -0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 -0.07 16 1 -0.01 -0.02 0.00 -0.04 -0.07 0.01 0.14 0.23 -0.05 17 1 0.01 0.01 0.02 -0.04 -0.03 -0.09 0.27 0.18 0.57 18 1 0.02 0.00 -0.02 0.04 -0.01 -0.04 -0.36 0.06 0.31 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3130.0075 3132.3941 3136.8444 Red. masses -- 1.0975 1.1027 1.1039 Frc consts -- 6.3351 6.3750 6.3996 IR Inten -- 10.8904 17.3596 20.4000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 0.03 0.06 -0.02 0.01 0.03 2 1 0.03 0.02 0.05 -0.17 -0.13 -0.33 -0.07 -0.05 -0.13 3 1 0.05 -0.05 0.02 0.10 -0.10 0.06 0.07 -0.08 0.04 4 1 0.00 0.00 0.00 0.48 -0.09 -0.46 0.23 -0.04 -0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 7 1 0.01 0.04 -0.03 0.03 0.17 -0.12 -0.04 -0.25 0.18 8 1 0.00 0.02 0.02 0.02 0.09 0.07 -0.03 -0.19 -0.14 9 6 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 6 0.02 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.38 -0.46 0.08 -0.01 -0.02 0.00 0.00 0.00 0.00 13 1 -0.26 0.08 0.56 -0.01 0.00 0.02 -0.01 0.00 0.02 14 1 0.35 0.00 0.32 0.02 0.00 0.02 0.03 0.00 0.03 15 6 0.00 0.00 -0.01 0.03 0.04 0.02 -0.06 -0.03 0.04 16 1 0.02 0.03 -0.01 -0.20 -0.34 0.06 0.28 0.50 -0.07 17 1 0.03 0.02 0.06 -0.15 -0.10 -0.34 -0.02 -0.01 -0.01 18 1 -0.04 0.01 0.03 0.03 0.00 -0.02 0.44 -0.09 -0.40 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.9589 3155.6747 3532.8889 Red. masses -- 1.1040 1.1032 1.0688 Frc consts -- 6.4133 6.4729 7.8598 IR Inten -- 12.2852 9.7156 43.2088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 4 1 -0.05 0.01 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.10 0.57 -0.41 0.01 0.04 -0.03 0.00 0.00 0.00 8 1 0.06 0.40 0.30 0.01 0.04 0.03 0.00 0.00 0.00 9 6 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 0.01 0.00 -0.01 11 6 0.00 0.00 0.01 -0.07 -0.04 -0.04 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.41 0.49 -0.11 0.00 0.00 0.00 13 1 0.01 0.00 -0.03 -0.04 0.00 0.04 0.00 0.00 0.00 14 1 -0.05 0.00 -0.05 0.53 -0.02 0.53 0.00 0.00 0.00 15 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 0.30 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.05 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.73 -0.14 0.67 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 788.747601402.725631828.00519 X 0.99862 -0.05115 0.01149 Y 0.05128 0.99862 -0.01160 Z -0.01088 0.01217 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10981 0.06175 0.04738 Rotational constants (GHZ): 2.28811 1.28660 0.98727 1 imaginary frequencies ignored. Zero-point vibrational energy 486122.8 (Joules/Mol) 116.18614 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.12 161.84 291.04 302.87 329.26 (Kelvin) 345.02 381.62 428.68 507.70 515.99 551.32 665.54 675.39 774.00 795.82 837.08 885.65 1146.83 1252.17 1274.68 1318.63 1357.61 1370.92 1410.71 1473.07 1492.15 1564.17 1594.22 1718.06 1774.13 1802.70 1833.66 1865.56 1911.17 1971.46 2023.31 2038.03 2046.42 2121.02 2130.96 2138.83 2147.40 2153.99 2160.26 2177.38 2239.49 2636.03 4378.91 4389.52 4391.94 4435.10 4485.98 4500.28 4503.38 4506.81 4513.21 4517.69 4540.31 5083.03 Zero-point correction= 0.185154 (Hartree/Particle) Thermal correction to Energy= 0.195395 Thermal correction to Enthalpy= 0.196339 Thermal correction to Gibbs Free Energy= 0.149822 Sum of electronic and zero-point Energies= -461.806285 Sum of electronic and thermal Energies= -461.796045 Sum of electronic and thermal Enthalpies= -461.795101 Sum of electronic and thermal Free Energies= -461.841617 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.612 38.954 97.902 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.093 Vibrational 120.835 32.992 26.861 Vibration 1 0.597 1.971 4.287 Vibration 2 0.607 1.939 3.226 Vibration 3 0.639 1.837 2.112 Vibration 4 0.643 1.825 2.039 Vibration 5 0.652 1.797 1.888 Vibration 6 0.657 1.780 1.804 Vibration 7 0.671 1.737 1.627 Vibration 8 0.691 1.678 1.428 Vibration 9 0.729 1.569 1.153 Vibration 10 0.733 1.558 1.128 Vibration 11 0.752 1.506 1.027 Vibration 12 0.820 1.333 0.759 Vibration 13 0.827 1.318 0.739 Vibration 14 0.893 1.166 0.570 Vibration 15 0.909 1.133 0.538 Vibration 16 0.939 1.071 0.482 Vibration 17 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.122076D-68 -68.913371 -158.678902 Total V=0 0.178466D+17 16.251556 37.420590 Vib (Bot) 0.198679D-82 -82.701848 -190.428042 Vib (Bot) 1 0.315465D+01 0.498952 1.148879 Vib (Bot) 2 0.181985D+01 0.260037 0.598756 Vib (Bot) 3 0.984869D+00 -0.006622 -0.015247 Vib (Bot) 4 0.943341D+00 -0.025331 -0.058328 Vib (Bot) 5 0.861074D+00 -0.064959 -0.149575 Vib (Bot) 6 0.817755D+00 -0.087377 -0.201192 Vib (Bot) 7 0.730376D+00 -0.136453 -0.314195 Vib (Bot) 8 0.639020D+00 -0.194486 -0.447820 Vib (Bot) 9 0.521875D+00 -0.282434 -0.650328 Vib (Bot) 10 0.511545D+00 -0.291116 -0.670321 Vib (Bot) 11 0.470796D+00 -0.327167 -0.753330 Vib (Bot) 12 0.366917D+00 -0.435432 -1.002619 Vib (Bot) 13 0.359497D+00 -0.444304 -1.023048 Vib (Bot) 14 0.295082D+00 -0.530057 -1.220501 Vib (Bot) 15 0.282867D+00 -0.548417 -1.262777 Vib (Bot) 16 0.261444D+00 -0.582621 -1.341534 Vib (Bot) 17 0.238685D+00 -0.622175 -1.432611 Vib (V=0) 0.290455D+03 2.463079 5.671449 Vib (V=0) 1 0.369403D+01 0.567501 1.306719 Vib (V=0) 2 0.238729D+01 0.377905 0.870159 Vib (V=0) 3 0.160452D+01 0.205345 0.472825 Vib (V=0) 4 0.156766D+01 0.195251 0.449582 Vib (V=0) 5 0.149572D+01 0.174849 0.402605 Vib (V=0) 6 0.145850D+01 0.163907 0.377409 Vib (V=0) 7 0.138513D+01 0.141490 0.325792 Vib (V=0) 8 0.131139D+01 0.117730 0.271084 Vib (V=0) 9 0.122274D+01 0.087334 0.201094 Vib (V=0) 10 0.121532D+01 0.084689 0.195005 Vib (V=0) 11 0.118677D+01 0.074365 0.171233 Vib (V=0) 12 0.112018D+01 0.049289 0.113493 Vib (V=0) 13 0.111582D+01 0.047595 0.109593 Vib (V=0) 14 0.108058D+01 0.033657 0.077498 Vib (V=0) 15 0.107447D+01 0.031194 0.071826 Vib (V=0) 16 0.106423D+01 0.027035 0.062250 Vib (V=0) 17 0.105405D+01 0.022861 0.052639 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.509085D+06 5.706791 13.140371 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000063 -0.000001299 0.000005815 2 1 -0.000000277 0.000000345 0.000003794 3 1 -0.000001495 0.000003647 0.000000997 4 1 0.000001682 0.000000662 0.000002914 5 6 -0.000001089 -0.000007087 0.000005078 6 6 0.000005305 -0.000000140 0.000006964 7 1 -0.000005124 -0.000001914 0.000000499 8 1 -0.000003414 0.000000979 -0.000000523 9 6 0.000012232 -0.000007705 -0.000030549 10 1 -0.000030353 0.000003646 0.000028591 11 6 0.000005750 0.000002361 -0.000005623 12 1 0.000002160 -0.000000874 -0.000002233 13 1 0.000000241 -0.000001410 -0.000001932 14 1 -0.000000032 0.000000708 -0.000002702 15 6 -0.000002341 0.000000770 -0.000002946 16 1 -0.000000313 -0.000000362 0.000002149 17 1 0.000000501 0.000000109 0.000002488 18 1 0.000000626 -0.000001780 0.000001453 19 8 0.000014722 0.000003810 -0.000002204 20 8 0.000003936 0.000004276 -0.000006966 21 8 -0.000013299 -0.000004557 0.000014916 22 1 0.000010518 0.000005816 -0.000019982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030549 RMS 0.000008328 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041808 RMS 0.000006659 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.25875 0.00184 0.00222 0.00275 0.00374 Eigenvalues --- 0.01073 0.01446 0.03483 0.03728 0.03996 Eigenvalues --- 0.04375 0.04397 0.04430 0.04476 0.04543 Eigenvalues --- 0.04601 0.04731 0.05223 0.05851 0.06209 Eigenvalues --- 0.08184 0.08563 0.09862 0.12175 0.12447 Eigenvalues --- 0.12509 0.12947 0.13525 0.14258 0.14285 Eigenvalues --- 0.14551 0.14863 0.15148 0.17674 0.19472 Eigenvalues --- 0.20149 0.21602 0.22817 0.24384 0.27118 Eigenvalues --- 0.28223 0.30593 0.31750 0.32880 0.33794 Eigenvalues --- 0.33871 0.33912 0.34042 0.34126 0.34234 Eigenvalues --- 0.34577 0.34633 0.34665 0.34743 0.35049 Eigenvalues --- 0.36880 0.39108 0.43469 0.48393 0.54678 Eigenvectors required to have negative eigenvalues: R11 A15 A19 A22 D46 1 0.65237 -0.33786 -0.26776 0.16432 0.16312 D47 D31 D17 A18 D18 1 -0.15253 0.14449 0.13947 0.13741 0.13453 Angle between quadratic step and forces= 79.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037202 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R2 2.06236 0.00000 0.00000 0.00001 0.00001 2.06237 R3 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 R4 2.88415 0.00000 0.00000 0.00002 0.00002 2.88417 R5 2.92404 0.00001 0.00000 0.00001 0.00001 2.92405 R6 2.88058 0.00000 0.00000 -0.00002 -0.00002 2.88056 R7 2.68340 0.00000 0.00000 0.00002 0.00002 2.68342 R8 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R9 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R10 2.89750 0.00001 0.00000 0.00000 0.00000 2.89750 R11 2.31358 -0.00004 0.00000 -0.00003 -0.00003 2.31355 R12 2.83992 0.00000 0.00000 -0.00002 -0.00002 2.83990 R13 2.61197 0.00000 0.00000 -0.00001 -0.00001 2.61196 R14 2.05701 0.00000 0.00000 0.00000 0.00000 2.05700 R15 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R16 2.05613 0.00000 0.00000 0.00000 0.00000 2.05614 R17 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R18 2.06129 0.00000 0.00000 0.00001 0.00001 2.06130 R19 2.05901 0.00000 0.00000 0.00001 0.00001 2.05901 R20 2.68184 0.00000 0.00000 0.00001 0.00001 2.68185 R21 1.84950 0.00002 0.00000 0.00000 0.00000 1.84950 A1 1.89147 0.00000 0.00000 -0.00001 -0.00001 1.89146 A2 1.89866 0.00000 0.00000 0.00000 0.00000 1.89865 A3 1.93859 0.00000 0.00000 0.00001 0.00001 1.93860 A4 1.88501 0.00000 0.00000 -0.00001 -0.00001 1.88500 A5 1.92672 0.00000 0.00000 0.00001 0.00001 1.92673 A6 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A7 1.93671 -0.00001 0.00000 -0.00004 -0.00004 1.93667 A8 1.94079 0.00000 0.00000 -0.00001 -0.00001 1.94077 A9 1.91054 0.00000 0.00000 -0.00001 -0.00001 1.91052 A10 1.96014 0.00001 0.00000 0.00007 0.00007 1.96020 A11 1.83287 0.00001 0.00000 0.00000 0.00000 1.83287 A12 1.87828 0.00000 0.00000 -0.00001 -0.00001 1.87827 A13 1.94556 0.00000 0.00000 0.00003 0.00003 1.94559 A14 1.95880 -0.00001 0.00000 0.00003 0.00003 1.95883 A15 1.82080 0.00002 0.00000 -0.00005 -0.00005 1.82075 A16 1.89053 0.00000 0.00000 0.00003 0.00003 1.89056 A17 1.89853 -0.00001 0.00000 -0.00001 -0.00001 1.89852 A18 1.94894 -0.00001 0.00000 -0.00003 -0.00003 1.94891 A19 1.68119 0.00001 0.00000 -0.00004 -0.00004 1.68115 A20 2.06776 -0.00001 0.00000 0.00000 0.00000 2.06777 A21 2.02154 0.00000 0.00000 0.00005 0.00005 2.02159 A22 1.95647 -0.00001 0.00000 -0.00010 -0.00010 1.95637 A23 1.82783 0.00000 0.00000 0.00000 0.00000 1.82783 A24 1.88606 0.00000 0.00000 0.00006 0.00006 1.88611 A25 1.91147 0.00000 0.00000 -0.00002 -0.00002 1.91145 A26 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A27 1.93990 0.00000 0.00000 0.00001 0.00001 1.93991 A28 1.89115 0.00000 0.00000 0.00000 0.00000 1.89115 A29 1.90268 0.00000 0.00000 0.00000 0.00000 1.90268 A30 1.89906 0.00000 0.00000 0.00001 0.00001 1.89906 A31 1.92698 0.00000 0.00000 0.00002 0.00002 1.92700 A32 1.92063 0.00000 0.00000 0.00003 0.00003 1.92066 A33 1.92970 0.00000 0.00000 -0.00002 -0.00002 1.92968 A34 1.89560 0.00000 0.00000 0.00001 0.00001 1.89561 A35 1.89826 0.00000 0.00000 -0.00001 -0.00001 1.89824 A36 1.89188 0.00000 0.00000 -0.00001 -0.00001 1.89186 A37 1.93640 0.00000 0.00000 -0.00005 -0.00005 1.93635 A38 1.79225 -0.00001 0.00000 -0.00002 -0.00002 1.79223 D1 1.14244 0.00000 0.00000 -0.00005 -0.00005 1.14240 D2 -1.05274 0.00000 0.00000 -0.00010 -0.00010 -1.05284 D3 -3.12578 0.00000 0.00000 -0.00007 -0.00007 -3.12585 D4 -0.95614 0.00000 0.00000 -0.00005 -0.00005 -0.95619 D5 3.13185 0.00000 0.00000 -0.00010 -0.00010 3.13175 D6 1.05882 0.00000 0.00000 -0.00008 -0.00008 1.05874 D7 -3.03614 0.00000 0.00000 -0.00004 -0.00004 -3.03618 D8 1.05186 0.00000 0.00000 -0.00009 -0.00009 1.05176 D9 -1.02118 0.00000 0.00000 -0.00007 -0.00007 -1.02125 D10 -2.56296 0.00000 0.00000 -0.00004 -0.00004 -2.56300 D11 -0.43867 0.00000 0.00000 0.00004 0.00004 -0.43864 D12 1.67430 0.00000 0.00000 -0.00001 -0.00001 1.67429 D13 -0.37861 0.00000 0.00000 -0.00003 -0.00003 -0.37864 D14 1.74567 0.00000 0.00000 0.00004 0.00004 1.74572 D15 -2.42453 0.00000 0.00000 0.00000 0.00000 -2.42454 D16 1.65757 0.00000 0.00000 -0.00001 -0.00001 1.65756 D17 -2.50133 0.00000 0.00000 0.00007 0.00007 -2.50126 D18 -0.38835 0.00000 0.00000 0.00002 0.00002 -0.38833 D19 -3.11415 0.00000 0.00000 -0.00037 -0.00037 -3.11452 D20 1.07672 0.00000 0.00000 -0.00040 -0.00040 1.07632 D21 -1.01269 0.00000 0.00000 -0.00039 -0.00039 -1.01307 D22 0.98692 0.00000 0.00000 -0.00036 -0.00036 0.98656 D23 -1.10539 0.00000 0.00000 -0.00040 -0.00040 -1.10579 D24 3.08839 0.00000 0.00000 -0.00038 -0.00038 3.08801 D25 -1.02186 -0.00001 0.00000 -0.00040 -0.00040 -1.02226 D26 -3.11417 -0.00001 0.00000 -0.00043 -0.00043 -3.11460 D27 1.07961 -0.00001 0.00000 -0.00042 -0.00042 1.07919 D28 0.01928 0.00001 0.00000 0.00036 0.00036 0.01963 D29 -2.06440 0.00001 0.00000 0.00050 0.00050 -2.06390 D30 1.93464 0.00001 0.00000 0.00035 0.00035 1.93499 D31 -2.05886 0.00000 0.00000 0.00036 0.00036 -2.05851 D32 2.14064 0.00000 0.00000 0.00050 0.00050 2.14114 D33 -0.14350 0.00000 0.00000 0.00035 0.00035 -0.14315 D34 2.13880 0.00000 0.00000 0.00034 0.00034 2.13915 D35 0.05513 0.00000 0.00000 0.00048 0.00048 0.05561 D36 -2.22901 0.00000 0.00000 0.00033 0.00033 -2.22868 D37 0.97046 0.00000 0.00000 0.00018 0.00018 0.97063 D38 -1.10558 0.00000 0.00000 0.00018 0.00018 -1.10540 D39 3.07387 0.00000 0.00000 0.00017 0.00017 3.07404 D40 -0.96375 0.00000 0.00000 0.00030 0.00030 -0.96346 D41 -3.03979 0.00000 0.00000 0.00030 0.00030 -3.03949 D42 1.13966 0.00000 0.00000 0.00029 0.00029 1.13995 D43 -2.96910 0.00000 0.00000 0.00032 0.00032 -2.96878 D44 1.23805 0.00000 0.00000 0.00032 0.00032 1.23837 D45 -0.86569 0.00000 0.00000 0.00031 0.00031 -0.86538 D46 -0.78913 -0.00001 0.00000 0.00005 0.00005 -0.78907 D47 1.03823 0.00000 0.00000 0.00003 0.00003 1.03826 D48 3.12669 0.00000 0.00000 -0.00006 -0.00006 3.12663 D49 -0.70519 -0.00001 0.00000 -0.00069 -0.00069 -0.70588 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.299420D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5262 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5473 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,19) 1.42 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5333 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2243 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5028 -DE/DX = 0.0 ! ! R13 R(9,20) 1.3822 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0919 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0881 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0908 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4192 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9787 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.373 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.785 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0729 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0033 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3929 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1326 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9652 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.1988 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.4656 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.3076 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.0158 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.6174 -DE/DX = 0.0 ! ! A13 A(5,6,7) 111.4725 -DE/DX = 0.0 ! ! A14 A(5,6,8) 112.2311 -DE/DX = 0.0 ! ! A15 A(5,6,9) 104.3243 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.3197 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7778 -DE/DX = 0.0 ! ! A18 A(8,6,9) 111.6659 -DE/DX = 0.0 ! ! A19 A(6,9,10) 96.3248 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.4742 -DE/DX = 0.0 ! ! A21 A(6,9,20) 115.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 112.0975 -DE/DX = 0.0 ! ! A23 A(10,9,20) 104.7269 -DE/DX = 0.0 ! ! A24 A(11,9,20) 108.0632 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.5192 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.9405 -DE/DX = 0.0 ! ! A27 A(9,11,14) 111.1484 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.3547 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.0156 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.808 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.408 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.0439 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5638 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6101 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7621 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3966 -DE/DX = 0.0 ! ! A37 A(9,20,21) 110.9475 -DE/DX = 0.0 ! ! A38 A(20,21,22) 102.6886 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 65.4572 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -60.3178 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -179.0941 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -54.783 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.442 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 60.6657 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -173.9581 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 60.2669 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -58.5094 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -146.8468 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -25.1342 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 95.9306 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -21.6929 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 100.0198 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -138.9155 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 94.9717 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -143.3157 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -22.2509 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -178.4279 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 61.6916 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -58.0226 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.5463 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.3342 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.9516 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -58.5483 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -178.4287 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 61.857 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 1.1044 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -118.2815 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 110.8469 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -117.9642 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 122.6499 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -8.2218 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 122.5445 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 3.1586 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -127.7131 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 55.6031 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -63.345 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 176.1198 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -55.2191 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) -174.1672 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 65.2976 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -170.1171 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 70.9348 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -49.6004 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -45.2137 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 59.4862 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 179.1461 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1564 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 23:48:16 2018.