Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496696/Gau-1039.inp" -scrdir="/scratch/9496696/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 1044. 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 3-Apr-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=25-mhhp-15-ts024-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; ---- M024 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.0107 1.37437 -0.3747 1 2.3341 1.35637 -1.42236 1 1.31797 2.21632 -0.25193 1 2.88648 1.55599 0.25693 6 1.34413 0.04661 0.0255 6 0.11758 -0.21939 -0.84424 1 0.31421 -0.1349 -1.91656 1 -0.7129 0.88686 -0.60865 6 -0.87439 -1.30152 -0.45822 1 -0.37606 -2.10587 0.10153 1 -1.31296 -1.73768 -1.36186 6 -2.02827 -0.77705 0.43623 1 -2.86095 -1.48746 0.46515 1 -1.68034 -0.57078 1.45357 6 2.35414 -1.10768 -0.08561 1 1.90612 -2.05288 0.23624 1 2.70744 -1.21863 -1.11651 1 3.21481 -0.90249 0.56065 8 0.97046 0.0845 1.41576 1 0.34261 0.81685 1.5421 8 -2.58348 0.40572 -0.13315 8 -1.58996 1.42057 -0.04912 Add virtual bond connecting atoms O22 and H8 Dist= 2.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5386 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.527 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5378 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4401 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5179 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1693 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5513 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4253 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0957 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9729 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4227 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7997 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5395 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2289 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2494 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0739 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8529 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4975 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.1452 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.9258 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.8339 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.2448 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.0654 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.6196 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.2834 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 114.9606 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.7842 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 109.623 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 113.0598 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 108.0765 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 106.9149 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 108.2132 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.1944 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.2907 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.8752 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.8392 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 104.6389 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 109.7963 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.9869 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.846 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.4345 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.7433 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.0504 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7065 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.2176 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.237 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 99.7856 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.9717 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.8196 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 178.1268 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.1036 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.105 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -61.7979 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.8352 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.3734 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 57.9337 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 51.0125 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -166.9208 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -71.3763 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 70.6904 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 172.726 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -45.2073 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 177.623 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -61.4239 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 58.4618 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -59.7834 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 61.1697 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -178.9445 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 59.2847 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -179.7622 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -59.8764 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) 60.2763 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) -61.7755 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) 178.7625 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -29.0752 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -148.2627 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 90.912 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 112.5158 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -6.6718 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -127.4971 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 164.0042 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -73.1913 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) 48.6376 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -73.8169 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 48.9876 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 170.8165 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 42.3818 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 165.1863 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -72.9848 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) -67.4152 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) 173.1286 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) 55.3005 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) 55.7151 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 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 2.010701 1.374365 -0.374696 2 1 0 2.334095 1.356369 -1.422358 3 1 0 1.317971 2.216321 -0.251927 4 1 0 2.886482 1.555989 0.256930 5 6 0 1.344128 0.046612 0.025502 6 6 0 0.117576 -0.219385 -0.844237 7 1 0 0.314211 -0.134896 -1.916559 8 1 0 -0.712901 0.886863 -0.608653 9 6 0 -0.874392 -1.301524 -0.458218 10 1 0 -0.376057 -2.105868 0.101531 11 1 0 -1.312964 -1.737682 -1.361857 12 6 0 -2.028270 -0.777050 0.436233 13 1 0 -2.860950 -1.487457 0.465154 14 1 0 -1.680341 -0.570782 1.453574 15 6 0 2.354144 -1.107682 -0.085611 16 1 0 1.906123 -2.052881 0.236235 17 1 0 2.707439 -1.218629 -1.116514 18 1 0 3.214810 -0.902491 0.560648 19 8 0 0.970461 0.084501 1.415758 20 1 0 0.342607 0.816845 1.542098 21 8 0 -2.583483 0.405717 -0.133152 22 8 0 -1.589959 1.420567 -0.049122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096587 0.000000 3 H 1.097195 1.772550 0.000000 4 H 1.094957 1.779041 1.776288 0.000000 5 C 1.538638 2.189017 2.187530 2.170399 0.000000 6 C 2.518815 2.780320 2.779288 3.468625 1.526968 7 H 2.744684 2.558913 3.050697 3.768252 2.205737 8 H 2.776761 3.188532 2.453396 3.761984 2.310745 9 C 3.935876 4.276488 4.150210 4.777132 2.640698 10 H 4.246814 4.653412 4.655747 4.906884 2.756445 11 H 4.658978 4.783080 4.877284 5.577104 3.488353 12 C 4.647524 5.199622 4.542154 5.443345 3.495738 13 H 5.712124 6.215991 5.629881 6.506835 4.497704 14 H 4.555212 5.300999 4.434699 5.177932 3.401173 15 C 2.522317 2.803363 3.485730 2.737857 1.537814 16 H 3.482842 3.815374 4.337085 3.739716 2.183602 17 H 2.785562 2.619836 3.804867 3.101114 2.182579 18 H 2.740223 3.132159 3.739688 2.498833 2.164862 19 O 2.439585 3.395887 2.728845 2.679421 1.440095 20 H 2.601435 3.611801 2.475559 2.944366 1.973922 21 O 4.701399 5.171882 4.302759 5.603196 3.947183 22 O 3.615645 4.157896 3.021657 4.488934 3.240708 6 7 8 9 10 6 C 0.000000 7 H 1.093471 0.000000 8 H 1.403202 1.951812 0.000000 9 C 1.517905 2.213720 2.199488 0.000000 10 H 2.167249 2.904116 3.094231 1.099375 0.000000 11 H 2.149326 2.350386 2.795645 1.095054 1.776193 12 C 2.560322 3.381599 2.364443 1.551306 2.146530 13 H 3.492009 4.193283 3.377066 2.198545 2.586377 14 H 2.938694 3.940308 2.704339 2.199656 2.426039 15 C 2.523256 2.908610 3.695747 3.255742 2.912970 16 H 2.779933 3.293535 4.026812 2.962780 2.286766 17 H 2.789268 2.746286 4.048425 3.642765 3.432022 18 H 3.468889 3.890916 4.471685 4.233071 3.814870 19 O 2.434612 3.403401 2.752405 2.972597 2.887563 20 H 2.611323 3.587328 2.396817 3.157505 3.336759 21 O 2.862187 3.445204 1.989140 2.437485 3.351994 22 O 2.497464 3.087499 1.169250 2.844148 3.732559 11 12 13 14 15 11 H 0.000000 12 C 2.160464 0.000000 13 H 2.407663 1.094929 0.000000 14 H 3.069735 1.094799 1.791956 0.000000 15 C 3.933622 4.425742 5.257830 4.351370 0.000000 16 H 3.607737 4.140917 4.805944 4.067094 1.094399 17 H 4.061188 5.003294 5.794903 5.126175 1.095394 18 H 4.989419 5.246056 6.104602 4.986968 1.095673 19 O 4.031070 3.270188 4.249048 2.730856 2.364316 20 H 4.207075 3.063413 4.090525 2.454723 3.224829 21 O 2.778146 1.425271 2.004761 2.070487 5.164571 22 O 3.431404 2.292860 3.215043 2.496344 4.685010 16 17 18 19 20 16 H 0.000000 17 H 1.779891 0.000000 18 H 1.772372 1.780517 0.000000 19 O 2.614410 3.335812 2.596626 0.000000 20 H 3.519260 4.099244 3.488397 0.972877 0.000000 21 O 5.132028 5.621330 5.984394 3.890093 3.396688 22 O 4.936482 5.154834 5.371613 3.238317 2.575126 21 22 21 O 0.000000 22 O 1.422699 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 2.010701 1.374365 -0.374696 2 1 0 2.334095 1.356369 -1.422358 3 1 0 1.317971 2.216321 -0.251927 4 1 0 2.886482 1.555989 0.256930 5 6 0 1.344128 0.046612 0.025502 6 6 0 0.117576 -0.219385 -0.844237 7 1 0 0.314211 -0.134896 -1.916559 8 1 0 -0.712901 0.886863 -0.608653 9 6 0 -0.874392 -1.301524 -0.458218 10 1 0 -0.376057 -2.105868 0.101531 11 1 0 -1.312964 -1.737682 -1.361857 12 6 0 -2.028270 -0.777050 0.436233 13 1 0 -2.860950 -1.487457 0.465154 14 1 0 -1.680341 -0.570782 1.453574 15 6 0 2.354144 -1.107682 -0.085611 16 1 0 1.906123 -2.052881 0.236235 17 1 0 2.707439 -1.218629 -1.116514 18 1 0 3.214810 -0.902491 0.560648 19 8 0 0.970461 0.084501 1.415758 20 1 0 0.342607 0.816845 1.542098 21 8 0 -2.583483 0.405717 -0.133152 22 8 0 -1.589959 1.420567 -0.049122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6663508 1.0748056 0.9429678 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 509.1769791059 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 = 509.1615299315 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-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) = -462.003692859 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.11736819D+03 **** Warning!!: The largest beta MO coefficient is 0.11961793D+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= 1.72D-01 7.02D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.98D-03 1.95D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.61D-04 2.68D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 3.81D-06 3.07D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.18D-08 2.28D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.10D-10 2.27D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-11 2.73D-07. 51 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.23D-13 2.46D-08. 17 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-14 8.05D-09. 12 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 6.02D-15 5.03D-09. 11 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 5.80D-15 3.91D-09. 11 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.24D-14 7.14D-09. 8 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.63D-15 2.63D-09. 8 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-14 4.34D-09. 8 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 9.33D-15 5.85D-09. 8 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-14 4.83D-09. 8 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 7.36D-15 3.86D-09. 8 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 1.49D-14 5.97D-09. 8 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 7.36D-15 3.66D-09. 8 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 7.82D-15 3.73D-09. 7 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 8.93D-15 4.10D-09. 7 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 8.46D-15 4.05D-09. 7 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 5.36D-15 4.10D-09. 7 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-14 4.73D-09. 7 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 1.78D-14 6.61D-09. 7 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-14 4.60D-09. 6 vectors produced by pass 26 Test12= 7.16D-14 1.45D-09 XBig12= 5.98D-15 3.96D-09. 6 vectors produced by pass 27 Test12= 7.16D-14 1.45D-09 XBig12= 1.32D-14 6.05D-09. 6 vectors produced by pass 28 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-14 4.89D-09. 6 vectors produced by pass 29 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D-14 5.17D-09. 6 vectors produced by pass 30 Test12= 7.16D-14 1.45D-09 XBig12= 4.91D-15 2.96D-09. 6 vectors produced by pass 31 Test12= 7.16D-14 1.45D-09 XBig12= 9.44D-15 4.47D-09. 6 vectors produced by pass 32 Test12= 7.16D-14 1.45D-09 XBig12= 1.99D-14 5.81D-09. 6 vectors produced by pass 33 Test12= 7.16D-14 1.45D-09 XBig12= 7.08D-15 3.81D-09. 6 vectors produced by pass 34 Test12= 7.16D-14 1.45D-09 XBig12= 1.76D-14 5.93D-09. 6 vectors produced by pass 35 Test12= 7.16D-14 1.45D-09 XBig12= 9.04D-15 4.63D-09. 6 vectors produced by pass 36 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-14 4.82D-09. 6 vectors produced by pass 37 Test12= 7.16D-14 1.45D-09 XBig12= 1.50D-14 5.48D-09. 6 vectors produced by pass 38 Test12= 7.16D-14 1.45D-09 XBig12= 9.83D-15 4.13D-09. 6 vectors produced by pass 39 Test12= 7.16D-14 1.45D-09 XBig12= 1.22D-14 5.38D-09. 6 vectors produced by pass 40 Test12= 7.16D-14 1.45D-09 XBig12= 2.12D-14 7.08D-09. 6 vectors produced by pass 41 Test12= 7.16D-14 1.45D-09 XBig12= 8.17D-15 3.43D-09. 6 vectors produced by pass 42 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D-14 4.32D-09. 6 vectors produced by pass 43 Test12= 7.16D-14 1.45D-09 XBig12= 1.82D-14 4.95D-09. 6 vectors produced by pass 44 Test12= 7.16D-14 1.45D-09 XBig12= 7.29D-15 4.44D-09. 6 vectors produced by pass 45 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D-14 4.28D-09. 6 vectors produced by pass 46 Test12= 7.16D-14 1.45D-09 XBig12= 1.24D-14 4.82D-09. 6 vectors produced by pass 47 Test12= 7.16D-14 1.45D-09 XBig12= 2.04D-14 5.78D-09. 3 vectors produced by pass 48 Test12= 7.16D-14 1.45D-09 XBig12= 2.54D-15 2.21D-09. 2 vectors produced by pass 49 Test12= 7.16D-14 1.45D-09 XBig12= 1.96D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 786 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 -- -19.32038 -19.31064 -19.25703 -10.36403 -10.34800 Alpha occ. eigenvalues -- -10.32080 -10.30797 -10.28688 -10.28602 -1.23073 Alpha occ. eigenvalues -- -1.12903 -0.99411 -0.92215 -0.87190 -0.80050 Alpha occ. eigenvalues -- -0.77706 -0.71619 -0.67437 -0.62685 -0.59474 Alpha occ. eigenvalues -- -0.57832 -0.56500 -0.54732 -0.53585 -0.51635 Alpha occ. eigenvalues -- -0.50026 -0.48775 -0.47823 -0.46943 -0.45840 Alpha occ. eigenvalues -- -0.45222 -0.43893 -0.43005 -0.41135 -0.37038 Alpha occ. eigenvalues -- -0.35708 -0.30479 Alpha virt. eigenvalues -- 0.02686 0.03343 0.03769 0.04062 0.05250 Alpha virt. eigenvalues -- 0.05337 0.05603 0.06010 0.06465 0.07484 Alpha virt. eigenvalues -- 0.07729 0.08200 0.08494 0.10104 0.10178 Alpha virt. eigenvalues -- 0.10849 0.11136 0.11578 0.11780 0.12221 Alpha virt. eigenvalues -- 0.12621 0.13346 0.13634 0.13961 0.14196 Alpha virt. eigenvalues -- 0.14349 0.14707 0.15072 0.15195 0.16261 Alpha virt. eigenvalues -- 0.16985 0.17330 0.17611 0.18255 0.18680 Alpha virt. eigenvalues -- 0.19684 0.20254 0.20609 0.21276 0.21674 Alpha virt. eigenvalues -- 0.22307 0.22509 0.22727 0.23233 0.23778 Alpha virt. eigenvalues -- 0.24498 0.24845 0.25150 0.25543 0.26006 Alpha virt. eigenvalues -- 0.26687 0.27167 0.27431 0.27792 0.28260 Alpha virt. eigenvalues -- 0.28556 0.29587 0.30156 0.30472 0.31108 Alpha virt. eigenvalues -- 0.31594 0.32077 0.32163 0.33045 0.33519 Alpha virt. eigenvalues -- 0.33630 0.34118 0.35016 0.35142 0.35486 Alpha virt. eigenvalues -- 0.36299 0.36947 0.37422 0.37620 0.38044 Alpha virt. eigenvalues -- 0.38386 0.38785 0.39182 0.39606 0.40044 Alpha virt. eigenvalues -- 0.40680 0.41115 0.41299 0.41613 0.41768 Alpha virt. eigenvalues -- 0.42466 0.43441 0.43471 0.43738 0.44151 Alpha virt. eigenvalues -- 0.44478 0.44487 0.45575 0.46067 0.46261 Alpha virt. eigenvalues -- 0.46553 0.47365 0.47773 0.48109 0.49038 Alpha virt. eigenvalues -- 0.50010 0.50120 0.50635 0.51055 0.52153 Alpha virt. eigenvalues -- 0.52718 0.53177 0.53539 0.53831 0.54207 Alpha virt. eigenvalues -- 0.54568 0.55078 0.55163 0.55484 0.56074 Alpha virt. eigenvalues -- 0.56319 0.57186 0.57461 0.58248 0.58630 Alpha virt. eigenvalues -- 0.59258 0.60007 0.60608 0.60952 0.61166 Alpha virt. eigenvalues -- 0.62387 0.63001 0.63332 0.64100 0.64733 Alpha virt. eigenvalues -- 0.65086 0.65800 0.66283 0.66942 0.67667 Alpha virt. eigenvalues -- 0.68284 0.69174 0.69428 0.71295 0.71776 Alpha virt. eigenvalues -- 0.72091 0.72928 0.73266 0.74140 0.74702 Alpha virt. eigenvalues -- 0.75428 0.76066 0.76594 0.77424 0.77847 Alpha virt. eigenvalues -- 0.78908 0.79379 0.79975 0.80831 0.81280 Alpha virt. eigenvalues -- 0.81675 0.82129 0.82818 0.83121 0.84216 Alpha virt. eigenvalues -- 0.84794 0.84986 0.86012 0.86653 0.86951 Alpha virt. eigenvalues -- 0.87462 0.88536 0.88884 0.89660 0.89979 Alpha virt. eigenvalues -- 0.90954 0.91273 0.91757 0.92454 0.92530 Alpha virt. eigenvalues -- 0.92931 0.93731 0.94653 0.94980 0.95633 Alpha virt. eigenvalues -- 0.96180 0.96878 0.97594 0.98214 0.98990 Alpha virt. eigenvalues -- 0.99648 0.99933 1.00477 1.01126 1.02062 Alpha virt. eigenvalues -- 1.02339 1.02717 1.03423 1.03778 1.04684 Alpha virt. eigenvalues -- 1.04755 1.05549 1.06197 1.07437 1.07989 Alpha virt. eigenvalues -- 1.08798 1.09333 1.10227 1.10881 1.11534 Alpha virt. eigenvalues -- 1.11798 1.13186 1.13335 1.14068 1.14554 Alpha virt. eigenvalues -- 1.15213 1.16384 1.16604 1.17373 1.17661 Alpha virt. eigenvalues -- 1.18556 1.19247 1.19987 1.20674 1.21163 Alpha virt. eigenvalues -- 1.21375 1.23348 1.23725 1.24988 1.25158 Alpha virt. eigenvalues -- 1.26373 1.27095 1.27457 1.28141 1.28976 Alpha virt. eigenvalues -- 1.29897 1.30324 1.31010 1.31872 1.32582 Alpha virt. eigenvalues -- 1.33001 1.33406 1.34269 1.35269 1.35581 Alpha virt. eigenvalues -- 1.36101 1.36867 1.37203 1.38201 1.39030 Alpha virt. eigenvalues -- 1.39779 1.40970 1.41629 1.41999 1.42612 Alpha virt. eigenvalues -- 1.43353 1.43946 1.45330 1.45766 1.46697 Alpha virt. eigenvalues -- 1.47396 1.47763 1.48249 1.49298 1.49702 Alpha virt. eigenvalues -- 1.51009 1.51320 1.51691 1.52984 1.53277 Alpha virt. eigenvalues -- 1.53883 1.54705 1.54986 1.56276 1.57209 Alpha virt. eigenvalues -- 1.57644 1.58162 1.59303 1.60311 1.61013 Alpha virt. eigenvalues -- 1.61745 1.62057 1.62775 1.63186 1.63568 Alpha virt. eigenvalues -- 1.63914 1.64368 1.65311 1.66176 1.66853 Alpha virt. eigenvalues -- 1.67457 1.68545 1.68739 1.69243 1.69739 Alpha virt. eigenvalues -- 1.70434 1.71085 1.71927 1.72956 1.73116 Alpha virt. eigenvalues -- 1.74392 1.74646 1.75112 1.76140 1.76868 Alpha virt. eigenvalues -- 1.77182 1.78299 1.78926 1.79391 1.79759 Alpha virt. eigenvalues -- 1.81274 1.81879 1.82848 1.83031 1.84340 Alpha virt. eigenvalues -- 1.84482 1.86072 1.87125 1.87929 1.88620 Alpha virt. eigenvalues -- 1.89054 1.90604 1.91185 1.91816 1.93059 Alpha virt. eigenvalues -- 1.94630 1.95519 1.95739 1.96989 1.97827 Alpha virt. eigenvalues -- 1.99466 1.99961 2.00650 2.01195 2.02754 Alpha virt. eigenvalues -- 2.03573 2.04458 2.05246 2.05608 2.07257 Alpha virt. eigenvalues -- 2.08208 2.08722 2.09339 2.10416 2.11540 Alpha virt. eigenvalues -- 2.12203 2.12381 2.14708 2.15510 2.16573 Alpha virt. eigenvalues -- 2.18160 2.19057 2.20014 2.21514 2.21778 Alpha virt. eigenvalues -- 2.22452 2.23343 2.23735 2.25178 2.26346 Alpha virt. eigenvalues -- 2.27534 2.28824 2.29162 2.29818 2.32156 Alpha virt. eigenvalues -- 2.32631 2.33157 2.35977 2.36984 2.38025 Alpha virt. eigenvalues -- 2.38949 2.40887 2.41541 2.42115 2.44202 Alpha virt. eigenvalues -- 2.45032 2.47054 2.47240 2.48220 2.50742 Alpha virt. eigenvalues -- 2.52913 2.54378 2.56651 2.57611 2.58621 Alpha virt. eigenvalues -- 2.60268 2.61298 2.63834 2.64426 2.65572 Alpha virt. eigenvalues -- 2.67891 2.70340 2.72214 2.73027 2.74545 Alpha virt. eigenvalues -- 2.78008 2.81015 2.82308 2.84145 2.85227 Alpha virt. eigenvalues -- 2.87810 2.88416 2.89753 2.91426 2.92723 Alpha virt. eigenvalues -- 2.93098 2.96775 2.97430 2.99934 3.01264 Alpha virt. eigenvalues -- 3.03119 3.04007 3.05715 3.07973 3.08817 Alpha virt. eigenvalues -- 3.10984 3.16027 3.17327 3.17761 3.19514 Alpha virt. eigenvalues -- 3.20402 3.24456 3.26022 3.27208 3.29977 Alpha virt. eigenvalues -- 3.30292 3.32087 3.33137 3.34768 3.37409 Alpha virt. eigenvalues -- 3.38381 3.39064 3.42422 3.42689 3.44323 Alpha virt. eigenvalues -- 3.44634 3.46795 3.47019 3.47675 3.48723 Alpha virt. eigenvalues -- 3.50085 3.50806 3.52063 3.52993 3.53401 Alpha virt. eigenvalues -- 3.53977 3.55909 3.56471 3.57341 3.58021 Alpha virt. eigenvalues -- 3.59446 3.60631 3.61073 3.62274 3.63944 Alpha virt. eigenvalues -- 3.66356 3.67008 3.67472 3.68019 3.69487 Alpha virt. eigenvalues -- 3.70531 3.71509 3.72175 3.72291 3.74508 Alpha virt. eigenvalues -- 3.75252 3.76893 3.77176 3.78413 3.79826 Alpha virt. eigenvalues -- 3.81412 3.82771 3.83805 3.83927 3.85062 Alpha virt. eigenvalues -- 3.86674 3.87035 3.87824 3.88007 3.90373 Alpha virt. eigenvalues -- 3.91149 3.93117 3.93921 3.96136 3.96591 Alpha virt. eigenvalues -- 3.98299 3.99372 4.00952 4.02426 4.03115 Alpha virt. eigenvalues -- 4.03722 4.04856 4.05183 4.06240 4.08632 Alpha virt. eigenvalues -- 4.09140 4.10538 4.11477 4.12033 4.12847 Alpha virt. eigenvalues -- 4.14785 4.15100 4.16591 4.18467 4.19100 Alpha virt. eigenvalues -- 4.20683 4.22289 4.23332 4.24120 4.24222 Alpha virt. eigenvalues -- 4.26006 4.27490 4.28912 4.30440 4.32616 Alpha virt. eigenvalues -- 4.33556 4.34810 4.35978 4.38918 4.39844 Alpha virt. eigenvalues -- 4.40960 4.41611 4.43384 4.43962 4.46819 Alpha virt. eigenvalues -- 4.47829 4.48942 4.50400 4.51251 4.52265 Alpha virt. eigenvalues -- 4.54782 4.55625 4.56958 4.57214 4.59572 Alpha virt. eigenvalues -- 4.61581 4.62543 4.64476 4.65385 4.65791 Alpha virt. eigenvalues -- 4.67980 4.68903 4.70344 4.70866 4.73098 Alpha virt. eigenvalues -- 4.74224 4.74872 4.75888 4.77477 4.78381 Alpha virt. eigenvalues -- 4.80702 4.82910 4.84688 4.86308 4.86963 Alpha virt. eigenvalues -- 4.87536 4.89165 4.91568 4.92051 4.94166 Alpha virt. eigenvalues -- 4.95295 4.96256 4.98712 4.99199 5.02634 Alpha virt. eigenvalues -- 5.03134 5.04046 5.04362 5.05501 5.07551 Alpha virt. eigenvalues -- 5.09577 5.11063 5.12115 5.12403 5.13108 Alpha virt. eigenvalues -- 5.14940 5.16803 5.18167 5.18991 5.20126 Alpha virt. eigenvalues -- 5.21543 5.22610 5.24268 5.26499 5.29167 Alpha virt. eigenvalues -- 5.30273 5.30733 5.31536 5.32317 5.34358 Alpha virt. eigenvalues -- 5.36530 5.38903 5.39691 5.40989 5.41386 Alpha virt. eigenvalues -- 5.42263 5.43353 5.46516 5.49934 5.50692 Alpha virt. eigenvalues -- 5.53238 5.53798 5.55624 5.56520 5.59755 Alpha virt. eigenvalues -- 5.63144 5.64483 5.68680 5.71647 5.74892 Alpha virt. eigenvalues -- 5.78409 5.79816 5.82140 5.83719 5.85440 Alpha virt. eigenvalues -- 5.87946 5.92819 5.94689 5.96453 5.97762 Alpha virt. eigenvalues -- 6.00923 6.01907 6.04202 6.07370 6.10544 Alpha virt. eigenvalues -- 6.14065 6.20587 6.25504 6.33582 6.37649 Alpha virt. eigenvalues -- 6.45746 6.48989 6.52878 6.56425 6.57369 Alpha virt. eigenvalues -- 6.57468 6.59449 6.60567 6.64030 6.66686 Alpha virt. eigenvalues -- 6.67251 6.70244 6.72882 6.74413 6.77678 Alpha virt. eigenvalues -- 6.78170 6.83979 6.90460 6.94580 6.97142 Alpha virt. eigenvalues -- 7.01996 7.02744 7.06113 7.07576 7.08804 Alpha virt. eigenvalues -- 7.14815 7.18589 7.21301 7.29723 7.31661 Alpha virt. eigenvalues -- 7.35016 7.38155 7.46369 7.53930 7.56018 Alpha virt. eigenvalues -- 7.66817 7.76798 7.93507 7.96009 8.01384 Alpha virt. eigenvalues -- 8.30103 8.40792 14.08581 14.73316 16.59709 Alpha virt. eigenvalues -- 17.20871 17.38460 17.87689 17.98620 18.46972 Alpha virt. eigenvalues -- 19.14899 Beta occ. eigenvalues -- -19.31883 -19.30123 -19.25696 -10.36436 -10.34744 Beta occ. eigenvalues -- -10.31291 -10.30814 -10.28626 -10.28585 -1.21941 Beta occ. eigenvalues -- -1.12852 -0.97721 -0.91184 -0.86816 -0.79886 Beta occ. eigenvalues -- -0.76452 -0.71032 -0.66839 -0.61294 -0.59009 Beta occ. eigenvalues -- -0.57128 -0.56157 -0.53931 -0.53177 -0.51220 Beta occ. eigenvalues -- -0.48903 -0.48083 -0.47488 -0.45952 -0.45308 Beta occ. eigenvalues -- -0.44695 -0.43630 -0.41827 -0.39640 -0.36788 Beta occ. eigenvalues -- -0.34207 Beta virt. eigenvalues -- -0.04633 0.02782 0.03438 0.03863 0.04179 Beta virt. eigenvalues -- 0.05349 0.05396 0.05763 0.06086 0.06582 Beta virt. eigenvalues -- 0.07565 0.07840 0.08299 0.08593 0.10226 Beta virt. eigenvalues -- 0.10502 0.11060 0.11278 0.11679 0.11884 Beta virt. eigenvalues -- 0.12297 0.12718 0.13401 0.13719 0.14090 Beta virt. eigenvalues -- 0.14261 0.14452 0.14843 0.15262 0.15316 Beta virt. eigenvalues -- 0.16388 0.17042 0.17419 0.17721 0.18352 Beta virt. eigenvalues -- 0.18806 0.19847 0.20370 0.20739 0.21587 Beta virt. eigenvalues -- 0.21897 0.22512 0.22703 0.22840 0.23383 Beta virt. eigenvalues -- 0.23982 0.24577 0.24993 0.25316 0.25838 Beta virt. eigenvalues -- 0.26179 0.26833 0.27291 0.27528 0.27955 Beta virt. eigenvalues -- 0.28404 0.28753 0.29704 0.30350 0.30633 Beta virt. eigenvalues -- 0.31327 0.31730 0.32176 0.32341 0.33098 Beta virt. eigenvalues -- 0.33618 0.33897 0.34269 0.35088 0.35312 Beta virt. eigenvalues -- 0.35701 0.36399 0.37026 0.37706 0.37838 Beta virt. eigenvalues -- 0.38183 0.38560 0.38911 0.39325 0.39745 Beta virt. eigenvalues -- 0.40131 0.40778 0.41222 0.41428 0.41740 Beta virt. eigenvalues -- 0.41877 0.42645 0.43582 0.43635 0.43875 Beta virt. eigenvalues -- 0.44373 0.44564 0.44693 0.45920 0.46163 Beta virt. eigenvalues -- 0.46436 0.46730 0.47461 0.47901 0.48294 Beta virt. eigenvalues -- 0.49128 0.50108 0.50288 0.50810 0.51195 Beta virt. eigenvalues -- 0.52236 0.52758 0.53234 0.53588 0.53981 Beta virt. eigenvalues -- 0.54367 0.54725 0.55161 0.55303 0.55575 Beta virt. eigenvalues -- 0.56180 0.56424 0.57357 0.57577 0.58320 Beta virt. eigenvalues -- 0.58762 0.59457 0.60106 0.60685 0.61077 Beta virt. eigenvalues -- 0.61246 0.62639 0.63087 0.63469 0.64196 Beta virt. eigenvalues -- 0.64868 0.65246 0.65863 0.66382 0.67054 Beta virt. eigenvalues -- 0.67732 0.68375 0.69243 0.69498 0.71500 Beta virt. eigenvalues -- 0.71851 0.72191 0.73003 0.73327 0.74228 Beta virt. eigenvalues -- 0.74800 0.75518 0.76134 0.76662 0.77457 Beta virt. eigenvalues -- 0.77939 0.78956 0.79425 0.80162 0.80931 Beta virt. eigenvalues -- 0.81352 0.81813 0.82225 0.82876 0.83210 Beta virt. eigenvalues -- 0.84304 0.84836 0.85059 0.86102 0.86730 Beta virt. eigenvalues -- 0.87061 0.87535 0.88575 0.88958 0.89768 Beta virt. eigenvalues -- 0.90084 0.91033 0.91329 0.91836 0.92535 Beta virt. eigenvalues -- 0.92586 0.93051 0.93840 0.94729 0.95107 Beta virt. eigenvalues -- 0.95741 0.96313 0.97011 0.97700 0.98429 Beta virt. eigenvalues -- 0.99215 0.99766 1.00028 1.00498 1.01178 Beta virt. eigenvalues -- 1.02146 1.02433 1.02860 1.03583 1.03867 Beta virt. eigenvalues -- 1.04723 1.04830 1.05615 1.06269 1.07503 Beta virt. eigenvalues -- 1.08136 1.08855 1.09411 1.10321 1.10932 Beta virt. eigenvalues -- 1.11660 1.11819 1.13233 1.13378 1.14246 Beta virt. eigenvalues -- 1.14831 1.15289 1.16459 1.16642 1.17522 Beta virt. eigenvalues -- 1.17682 1.18610 1.19294 1.20045 1.20759 Beta virt. eigenvalues -- 1.21253 1.21440 1.23386 1.23753 1.25101 Beta virt. eigenvalues -- 1.25208 1.26550 1.27149 1.27500 1.28214 Beta virt. eigenvalues -- 1.29070 1.30021 1.30400 1.31061 1.31980 Beta virt. eigenvalues -- 1.32661 1.33159 1.33469 1.34452 1.35311 Beta virt. eigenvalues -- 1.35654 1.36169 1.36915 1.37331 1.38267 Beta virt. eigenvalues -- 1.39143 1.39940 1.41112 1.41718 1.42097 Beta virt. eigenvalues -- 1.42721 1.43417 1.43984 1.45428 1.45843 Beta virt. eigenvalues -- 1.46792 1.47482 1.47840 1.48301 1.49425 Beta virt. eigenvalues -- 1.49794 1.51141 1.51458 1.51753 1.53073 Beta virt. eigenvalues -- 1.53373 1.54093 1.54784 1.55097 1.56376 Beta virt. eigenvalues -- 1.57262 1.57680 1.58266 1.59465 1.60426 Beta virt. eigenvalues -- 1.61117 1.61912 1.62213 1.62836 1.63257 Beta virt. eigenvalues -- 1.63734 1.63938 1.64459 1.65471 1.66443 Beta virt. eigenvalues -- 1.67059 1.67588 1.68622 1.68886 1.69323 Beta virt. eigenvalues -- 1.69834 1.70637 1.71236 1.72088 1.73106 Beta virt. eigenvalues -- 1.73254 1.74581 1.74746 1.75350 1.76201 Beta virt. eigenvalues -- 1.77044 1.77378 1.78462 1.79088 1.79531 Beta virt. eigenvalues -- 1.80051 1.81439 1.82002 1.83036 1.83207 Beta virt. eigenvalues -- 1.84418 1.84631 1.86174 1.87292 1.87983 Beta virt. eigenvalues -- 1.88835 1.89234 1.90718 1.91356 1.91946 Beta virt. eigenvalues -- 1.93277 1.94945 1.95701 1.96025 1.97169 Beta virt. eigenvalues -- 1.98048 1.99576 2.00073 2.00808 2.01355 Beta virt. eigenvalues -- 2.02910 2.03711 2.04649 2.05466 2.05682 Beta virt. eigenvalues -- 2.07373 2.08350 2.08836 2.09512 2.10633 Beta virt. eigenvalues -- 2.11814 2.12426 2.12612 2.14835 2.15616 Beta virt. eigenvalues -- 2.16728 2.18334 2.19213 2.20245 2.21629 Beta virt. eigenvalues -- 2.21997 2.22684 2.23603 2.24211 2.25365 Beta virt. eigenvalues -- 2.26551 2.27747 2.28965 2.29280 2.30131 Beta virt. eigenvalues -- 2.32450 2.32884 2.33320 2.36264 2.37250 Beta virt. eigenvalues -- 2.38377 2.39155 2.41081 2.41807 2.42289 Beta virt. eigenvalues -- 2.44465 2.45254 2.47293 2.47492 2.48447 Beta virt. eigenvalues -- 2.51130 2.53126 2.54698 2.56942 2.57903 Beta virt. eigenvalues -- 2.58844 2.60590 2.61571 2.64116 2.64719 Beta virt. eigenvalues -- 2.65797 2.68150 2.70660 2.72533 2.73279 Beta virt. eigenvalues -- 2.74726 2.78279 2.81222 2.82499 2.84375 Beta virt. eigenvalues -- 2.85506 2.88043 2.88597 2.89993 2.91583 Beta virt. eigenvalues -- 2.92964 2.93400 2.97215 2.97684 3.00154 Beta virt. eigenvalues -- 3.01692 3.03395 3.04198 3.05897 3.08215 Beta virt. eigenvalues -- 3.08956 3.11389 3.16323 3.17573 3.18137 Beta virt. eigenvalues -- 3.19942 3.20652 3.24794 3.26407 3.27473 Beta virt. eigenvalues -- 3.30150 3.30706 3.32312 3.33367 3.35002 Beta virt. eigenvalues -- 3.37568 3.38704 3.39209 3.42509 3.42961 Beta virt. eigenvalues -- 3.44554 3.44883 3.47080 3.47422 3.47913 Beta virt. eigenvalues -- 3.49083 3.50409 3.51016 3.52157 3.53218 Beta virt. eigenvalues -- 3.53703 3.54139 3.56117 3.56804 3.57647 Beta virt. eigenvalues -- 3.58444 3.59857 3.60865 3.61342 3.62645 Beta virt. eigenvalues -- 3.64158 3.66502 3.67327 3.67640 3.68381 Beta virt. eigenvalues -- 3.69678 3.70783 3.71809 3.72412 3.72625 Beta virt. eigenvalues -- 3.74818 3.75706 3.77142 3.77358 3.78574 Beta virt. eigenvalues -- 3.80115 3.81681 3.82983 3.84134 3.84221 Beta virt. eigenvalues -- 3.85244 3.86939 3.87308 3.88096 3.88449 Beta virt. eigenvalues -- 3.90572 3.91446 3.93434 3.94075 3.96474 Beta virt. eigenvalues -- 3.97030 3.98859 3.99530 4.01375 4.03170 Beta virt. eigenvalues -- 4.03302 4.03948 4.05044 4.05321 4.06408 Beta virt. eigenvalues -- 4.09123 4.09523 4.11099 4.11607 4.12221 Beta virt. eigenvalues -- 4.13160 4.14980 4.15447 4.16939 4.18816 Beta virt. eigenvalues -- 4.19356 4.20920 4.22619 4.23713 4.24359 Beta virt. eigenvalues -- 4.24656 4.26296 4.27990 4.29096 4.30606 Beta virt. eigenvalues -- 4.32859 4.33813 4.35157 4.36322 4.39080 Beta virt. eigenvalues -- 4.39980 4.41197 4.41813 4.43550 4.44196 Beta virt. eigenvalues -- 4.46932 4.48126 4.49130 4.50748 4.51346 Beta virt. eigenvalues -- 4.52462 4.54960 4.55781 4.57215 4.57459 Beta virt. eigenvalues -- 4.59723 4.61776 4.62633 4.64667 4.65601 Beta virt. eigenvalues -- 4.66000 4.68128 4.69096 4.70790 4.71342 Beta virt. eigenvalues -- 4.73476 4.74300 4.75154 4.76224 4.77566 Beta virt. eigenvalues -- 4.78461 4.80998 4.83128 4.84952 4.86408 Beta virt. eigenvalues -- 4.87121 4.87707 4.89450 4.91727 4.92223 Beta virt. eigenvalues -- 4.94355 4.95691 4.96470 4.98823 4.99491 Beta virt. eigenvalues -- 5.02810 5.03338 5.04218 5.04580 5.05776 Beta virt. eigenvalues -- 5.07858 5.09861 5.11207 5.12223 5.12548 Beta virt. eigenvalues -- 5.13247 5.15200 5.17146 5.18425 5.19232 Beta virt. eigenvalues -- 5.20287 5.21681 5.22854 5.24445 5.26791 Beta virt. eigenvalues -- 5.29271 5.30482 5.30869 5.31778 5.32402 Beta virt. eigenvalues -- 5.34547 5.36787 5.39031 5.39968 5.41191 Beta virt. eigenvalues -- 5.41606 5.42412 5.43533 5.46765 5.50216 Beta virt. eigenvalues -- 5.51079 5.53441 5.54182 5.55731 5.56698 Beta virt. eigenvalues -- 5.60070 5.63400 5.64926 5.69242 5.71949 Beta virt. eigenvalues -- 5.75723 5.78625 5.80245 5.82406 5.83899 Beta virt. eigenvalues -- 5.85612 5.88027 5.92903 5.94915 5.96621 Beta virt. eigenvalues -- 5.97991 6.01024 6.02146 6.04493 6.07451 Beta virt. eigenvalues -- 6.10705 6.14279 6.20961 6.26146 6.34208 Beta virt. eigenvalues -- 6.38652 6.46579 6.49139 6.53638 6.56696 Beta virt. eigenvalues -- 6.57483 6.57724 6.59744 6.60987 6.64369 Beta virt. eigenvalues -- 6.66927 6.67615 6.70698 6.73768 6.74480 Beta virt. eigenvalues -- 6.78028 6.78589 6.84162 6.92034 6.95137 Beta virt. eigenvalues -- 6.97721 7.02884 7.03426 7.06354 7.08581 Beta virt. eigenvalues -- 7.09292 7.15850 7.18650 7.23217 7.31012 Beta virt. eigenvalues -- 7.32345 7.35304 7.38689 7.47882 7.54168 Beta virt. eigenvalues -- 7.57715 7.66895 7.77899 7.95022 7.96248 Beta virt. eigenvalues -- 8.03269 8.30132 8.41257 14.09584 14.73767 Beta virt. eigenvalues -- 16.59745 17.20963 17.38712 17.88113 17.98696 Beta virt. eigenvalues -- 18.47070 19.15411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.836425 0.428612 0.437688 0.445448 -0.368129 0.108713 2 H 0.428612 0.356811 0.010466 -0.001495 0.003130 -0.014708 3 H 0.437688 0.010466 0.364347 -0.010899 -0.087594 -0.030799 4 H 0.445448 -0.001495 -0.010899 0.398122 -0.002173 0.001010 5 C -0.368129 0.003130 -0.087594 -0.002173 5.761587 0.025543 6 C 0.108713 -0.014708 -0.030799 0.001010 0.025543 7.102964 7 H 0.010266 -0.016292 -0.002368 0.000637 -0.131873 0.292871 8 H -0.119977 0.001579 -0.028987 -0.000664 0.031278 -0.107906 9 C -0.005972 0.009617 0.003779 -0.004190 0.099876 -0.358528 10 H -0.000735 0.001131 -0.001186 -0.000668 -0.021743 0.042046 11 H -0.003087 0.000536 0.000596 -0.000126 -0.010801 -0.164294 12 C 0.005454 0.001332 0.002796 0.000736 -0.017058 0.100612 13 H 0.002717 0.000212 0.000191 0.000094 -0.000764 0.025861 14 H -0.005748 -0.000045 -0.000439 0.000138 0.000633 -0.033815 15 C -0.162591 -0.044135 0.019114 -0.032735 -0.918771 -0.123318 16 H 0.016148 -0.001567 0.003696 -0.001249 -0.101035 -0.050577 17 H -0.052083 -0.006525 -0.001814 -0.003443 -0.093670 -0.024583 18 H -0.024337 -0.003293 0.000608 -0.011267 -0.080149 0.004784 19 O 0.015554 0.002753 0.000148 -0.024306 -0.578823 0.066885 20 H 0.025699 -0.002007 0.011047 0.009092 0.036434 0.002385 21 O 0.003009 -0.000038 -0.000700 0.000075 -0.011150 0.053840 22 O -0.004129 0.001887 0.006095 0.000243 0.022444 -0.238096 7 8 9 10 11 12 1 C 0.010266 -0.119977 -0.005972 -0.000735 -0.003087 0.005454 2 H -0.016292 0.001579 0.009617 0.001131 0.000536 0.001332 3 H -0.002368 -0.028987 0.003779 -0.001186 0.000596 0.002796 4 H 0.000637 -0.000664 -0.004190 -0.000668 -0.000126 0.000736 5 C -0.131873 0.031278 0.099876 -0.021743 -0.010801 -0.017058 6 C 0.292871 -0.107906 -0.358528 0.042046 -0.164294 0.100612 7 H 1.008782 -0.279975 -0.245630 -0.008781 -0.089834 0.001490 8 H -0.279975 0.906041 0.065541 0.001476 0.035995 -0.062760 9 C -0.245630 0.065541 6.224280 0.346587 0.566545 -0.050263 10 H -0.008781 0.001476 0.346587 0.374635 -0.047745 -0.017123 11 H -0.089834 0.035995 0.566545 -0.047745 0.639625 -0.034267 12 C 0.001490 -0.062760 -0.050263 -0.017123 -0.034267 5.544831 13 H 0.007041 -0.009961 -0.092974 -0.000399 -0.037212 0.445773 14 H -0.013713 0.034145 0.037863 -0.021466 0.036834 0.271154 15 C 0.015498 0.031851 -0.102653 -0.010718 0.000539 0.006137 16 H 0.005815 -0.000887 -0.013231 -0.000462 -0.005262 0.002415 17 H 0.004369 0.007065 -0.000596 -0.000933 -0.000893 -0.000631 18 H 0.000096 0.001165 0.000543 0.000146 0.000081 -0.000735 19 O 0.022962 0.012249 0.056631 0.027310 -0.004527 -0.037780 20 H 0.004222 -0.043766 -0.012201 -0.002722 0.001795 0.026422 21 O 0.028405 0.009248 0.058415 0.004406 -0.038648 -0.107735 22 O -0.054304 -0.023395 0.023259 0.002184 0.011166 0.000221 13 14 15 16 17 18 1 C 0.002717 -0.005748 -0.162591 0.016148 -0.052083 -0.024337 2 H 0.000212 -0.000045 -0.044135 -0.001567 -0.006525 -0.003293 3 H 0.000191 -0.000439 0.019114 0.003696 -0.001814 0.000608 4 H 0.000094 0.000138 -0.032735 -0.001249 -0.003443 -0.011267 5 C -0.000764 0.000633 -0.918771 -0.101035 -0.093670 -0.080149 6 C 0.025861 -0.033815 -0.123318 -0.050577 -0.024583 0.004784 7 H 0.007041 -0.013713 0.015498 0.005815 0.004369 0.000096 8 H -0.009961 0.034145 0.031851 -0.000887 0.007065 0.001165 9 C -0.092974 0.037863 -0.102653 -0.013231 -0.000596 0.000543 10 H -0.000399 -0.021466 -0.010718 -0.000462 -0.000933 0.000146 11 H -0.037212 0.036834 0.000539 -0.005262 -0.000893 0.000081 12 C 0.445773 0.271154 0.006137 0.002415 -0.000631 -0.000735 13 H 0.493885 -0.074420 0.000561 0.001182 -0.000063 -0.000090 14 H -0.074420 0.460771 0.007862 0.000774 0.000056 -0.000088 15 C 0.000561 0.007862 7.288283 0.482209 0.498584 0.474539 16 H 0.001182 0.000774 0.482209 0.397816 -0.002850 0.010517 17 H -0.000063 0.000056 0.498584 -0.002850 0.377427 0.016544 18 H -0.000090 -0.000088 0.474539 0.010517 0.016544 0.343857 19 O -0.003218 -0.015076 0.001353 0.004990 0.005642 0.017388 20 H 0.002437 -0.002633 -0.028916 -0.005066 0.000017 -0.003914 21 O -0.014249 0.011329 -0.003903 -0.000262 -0.000093 -0.000186 22 O -0.002863 -0.000594 -0.005376 -0.000419 -0.000229 0.000089 19 20 21 22 1 C 0.015554 0.025699 0.003009 -0.004129 2 H 0.002753 -0.002007 -0.000038 0.001887 3 H 0.000148 0.011047 -0.000700 0.006095 4 H -0.024306 0.009092 0.000075 0.000243 5 C -0.578823 0.036434 -0.011150 0.022444 6 C 0.066885 0.002385 0.053840 -0.238096 7 H 0.022962 0.004222 0.028405 -0.054304 8 H 0.012249 -0.043766 0.009248 -0.023395 9 C 0.056631 -0.012201 0.058415 0.023259 10 H 0.027310 -0.002722 0.004406 0.002184 11 H -0.004527 0.001795 -0.038648 0.011166 12 C -0.037780 0.026422 -0.107735 0.000221 13 H -0.003218 0.002437 -0.014249 -0.002863 14 H -0.015076 -0.002633 0.011329 -0.000594 15 C 0.001353 -0.028916 -0.003903 -0.005376 16 H 0.004990 -0.005066 -0.000262 -0.000419 17 H 0.005642 0.000017 -0.000093 -0.000229 18 H 0.017388 -0.003914 -0.000186 0.000089 19 O 9.266947 0.101372 0.005912 0.015041 20 H 0.101372 0.691270 -0.004781 0.007978 21 O 0.005912 -0.004781 8.655795 -0.228923 22 O 0.015041 0.007978 -0.228923 8.991236 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017580 0.000709 -0.000278 0.000442 -0.001244 0.014960 2 H 0.000709 0.001489 0.000601 -0.000135 -0.000277 -0.002653 3 H -0.000278 0.000601 0.001102 -0.001191 0.001952 -0.000431 4 H 0.000442 -0.000135 -0.001191 0.002867 0.000517 0.000201 5 C -0.001244 -0.000277 0.001952 0.000517 0.023260 -0.066387 6 C 0.014960 -0.002653 -0.000431 0.000201 -0.066387 1.020438 7 H 0.009176 -0.001086 -0.000579 0.000286 -0.013473 0.101807 8 H -0.011581 0.001394 0.001439 -0.000319 0.026439 -0.172285 9 C -0.000021 0.000405 -0.000154 -0.000008 0.021831 -0.124049 10 H 0.000248 0.000044 0.000097 -0.000008 0.005274 -0.006118 11 H -0.000674 0.000071 -0.000233 0.000011 -0.002608 -0.012874 12 C 0.000824 -0.000043 0.000436 -0.000052 -0.002083 0.050833 13 H -0.000013 -0.000015 0.000036 0.000002 0.000385 0.001814 14 H -0.000404 0.000012 -0.000142 0.000001 -0.000403 -0.011740 15 C -0.007566 -0.001513 0.000252 -0.002005 -0.026602 0.018097 16 H 0.001308 -0.000162 0.000084 0.000075 0.004287 -0.009301 17 H -0.000691 -0.000232 0.000036 -0.000134 -0.003662 -0.001672 18 H -0.001421 -0.000062 -0.000042 -0.000529 -0.003889 0.003671 19 O 0.000407 0.000209 -0.000225 0.000235 0.000927 0.002982 20 H 0.001024 -0.000153 -0.000097 -0.000088 -0.006585 0.018601 21 O 0.000961 0.000012 0.000128 -0.000020 0.000494 0.032816 22 O -0.005505 0.000010 -0.001009 0.000317 0.003960 -0.157409 7 8 9 10 11 12 1 C 0.009176 -0.011581 -0.000021 0.000248 -0.000674 0.000824 2 H -0.001086 0.001394 0.000405 0.000044 0.000071 -0.000043 3 H -0.000579 0.001439 -0.000154 0.000097 -0.000233 0.000436 4 H 0.000286 -0.000319 -0.000008 -0.000008 0.000011 -0.000052 5 C -0.013473 0.026439 0.021831 0.005274 -0.002608 -0.002083 6 C 0.101807 -0.172285 -0.124049 -0.006118 -0.012874 0.050833 7 H -0.038981 -0.012501 0.001526 0.002979 -0.009134 0.001707 8 H -0.012501 -0.077057 0.028273 -0.003712 0.013204 -0.015750 9 C 0.001526 0.028273 0.038521 0.016782 0.005348 -0.024730 10 H 0.002979 -0.003712 0.016782 0.015537 -0.002898 -0.001621 11 H -0.009134 0.013204 0.005348 -0.002898 0.008549 -0.005041 12 C 0.001707 -0.015750 -0.024730 -0.001621 -0.005041 0.060175 13 H -0.000143 -0.001562 -0.002529 0.001003 -0.001334 0.003860 14 H -0.001462 0.007314 0.006818 -0.001525 0.001681 -0.006822 15 C -0.005025 0.003895 -0.009574 -0.001337 0.000091 0.000042 16 H 0.002233 -0.001610 0.003251 0.000392 -0.000236 -0.000330 17 H -0.000321 0.000731 -0.001015 -0.000265 0.000021 0.000099 18 H -0.000844 0.000393 -0.001040 0.000167 -0.000065 0.000100 19 O -0.001287 0.001083 -0.000391 -0.000435 0.000561 -0.000188 20 H 0.001891 -0.004527 -0.000776 0.000106 -0.000625 0.002252 21 O 0.005675 -0.014992 -0.004351 0.000656 -0.004538 -0.007816 22 O -0.026256 0.058767 0.017455 0.000171 0.006748 -0.014893 13 14 15 16 17 18 1 C -0.000013 -0.000404 -0.007566 0.001308 -0.000691 -0.001421 2 H -0.000015 0.000012 -0.001513 -0.000162 -0.000232 -0.000062 3 H 0.000036 -0.000142 0.000252 0.000084 0.000036 -0.000042 4 H 0.000002 0.000001 -0.002005 0.000075 -0.000134 -0.000529 5 C 0.000385 -0.000403 -0.026602 0.004287 -0.003662 -0.003889 6 C 0.001814 -0.011740 0.018097 -0.009301 -0.001672 0.003671 7 H -0.000143 -0.001462 -0.005025 0.002233 -0.000321 -0.000844 8 H -0.001562 0.007314 0.003895 -0.001610 0.000731 0.000393 9 C -0.002529 0.006818 -0.009574 0.003251 -0.001015 -0.001040 10 H 0.001003 -0.001525 -0.001337 0.000392 -0.000265 0.000167 11 H -0.001334 0.001681 0.000091 -0.000236 0.000021 -0.000065 12 C 0.003860 -0.006822 0.000042 -0.000330 0.000099 0.000100 13 H -0.001833 -0.000659 0.000076 -0.000031 0.000009 0.000011 14 H -0.000659 0.000996 0.000041 -0.000111 0.000039 -0.000047 15 C 0.000076 0.000041 0.065295 -0.003801 0.005063 0.008283 16 H -0.000031 -0.000111 -0.003801 0.002123 0.001439 -0.002601 17 H 0.000009 0.000039 0.005063 0.001439 0.002251 -0.000601 18 H 0.000011 -0.000047 0.008283 -0.002601 -0.000601 0.006860 19 O -0.000177 0.000521 -0.002862 -0.000183 0.000020 -0.000490 20 H 0.000083 -0.001417 0.000049 0.000538 -0.000081 0.000094 21 O -0.000182 -0.002304 -0.000667 0.000044 -0.000073 -0.000002 22 O -0.000678 0.006224 0.001976 -0.000101 0.000250 -0.000055 19 20 21 22 1 C 0.000407 0.001024 0.000961 -0.005505 2 H 0.000209 -0.000153 0.000012 0.000010 3 H -0.000225 -0.000097 0.000128 -0.001009 4 H 0.000235 -0.000088 -0.000020 0.000317 5 C 0.000927 -0.006585 0.000494 0.003960 6 C 0.002982 0.018601 0.032816 -0.157409 7 H -0.001287 0.001891 0.005675 -0.026256 8 H 0.001083 -0.004527 -0.014992 0.058767 9 C -0.000391 -0.000776 -0.004351 0.017455 10 H -0.000435 0.000106 0.000656 0.000171 11 H 0.000561 -0.000625 -0.004538 0.006748 12 C -0.000188 0.002252 -0.007816 -0.014893 13 H -0.000177 0.000083 -0.000182 -0.000678 14 H 0.000521 -0.001417 -0.002304 0.006224 15 C -0.002862 0.000049 -0.000667 0.001976 16 H -0.000183 0.000538 0.000044 -0.000101 17 H 0.000020 -0.000081 -0.000073 0.000250 18 H -0.000490 0.000094 -0.000002 -0.000055 19 O 0.002139 0.000971 0.000060 -0.001163 20 H 0.000971 0.000898 0.001038 -0.008804 21 O 0.000060 0.001038 0.079078 -0.032573 22 O -0.001163 -0.008804 -0.032573 0.488819 Mulliken charges and spin densities: 1 2 1 C -1.588948 0.018241 2 H 0.272039 -0.001377 3 H 0.304215 0.001781 4 H 0.237618 0.000464 5 C 2.442806 -0.037885 6 C -0.680889 0.701299 7 H 0.440317 0.016190 8 H 0.540645 -0.172965 9 C -0.606698 -0.028426 10 H 0.334760 0.025538 11 H 0.142984 -0.003974 12 C -0.081019 0.040959 13 H 0.256260 -0.001877 14 H 0.306477 -0.003388 15 C -1.393413 0.042209 16 H 0.257303 -0.002690 17 H 0.278701 0.001210 18 H 0.253699 0.007891 19 O -0.959408 0.002714 20 H 0.185834 0.004391 21 O -0.419766 0.053444 22 O -0.523517 0.336251 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.775076 0.019110 5 C 2.442806 -0.037885 6 C -0.240572 0.717489 9 C -0.128954 -0.006863 12 C 0.481718 0.035693 15 C -0.603711 0.048621 19 O -0.773574 0.007105 21 O -0.419766 0.053444 22 O 0.017128 0.163286 APT charges: 1 1 C -2.404140 2 H 0.721158 3 H 0.389142 4 H 0.837999 5 C 1.945801 6 C -0.829097 7 H 0.665698 8 H 0.550105 9 C -1.155570 10 H 0.589225 11 H 0.679056 12 C -0.993453 13 H 0.852347 14 H 0.467419 15 C -2.838218 16 H 0.459481 17 H 0.633042 18 H 0.864929 19 O -1.086821 20 H 0.535290 21 O -0.440200 22 O -0.443194 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.455841 5 C 1.945801 6 C -0.163399 9 C 0.112712 12 C 0.326313 15 C -0.880766 19 O -0.551531 21 O -0.440200 22 O 0.106911 Electronic spatial extent (au): = 1359.8126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6320 Y= -1.9650 Z= -1.1135 Tot= 2.7865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6954 YY= -55.9329 ZZ= -56.8738 XY= 6.4250 XZ= -4.0602 YZ= 1.3891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1947 YY= 1.5678 ZZ= 0.6269 XY= 6.4250 XZ= -4.0602 YZ= 1.3891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4361 YYY= 0.4449 ZZZ= -1.2978 XYY= -1.6569 XXY= -12.0812 XXZ= 3.5810 XZZ= -8.0210 YZZ= 3.9036 YYZ= 4.2135 XYZ= -0.0871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.3198 YYYY= -421.5358 ZZZZ= -221.8724 XXXY= 26.3926 XXXZ= -2.0828 YYYX= 2.0389 YYYZ= 0.9682 ZZZX= -8.3662 ZZZY= 7.7913 XXYY= -256.3029 XXZZ= -225.4800 YYZZ= -106.5239 XXYZ= 0.2246 YYXZ= 3.1300 ZZXY= -0.8933 N-N= 5.091615299315D+02 E-N=-2.098301765909D+03 KE= 4.589468945173D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.016 -2.797 102.757 -4.789 1.130 92.778 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00787 8.84354 3.15560 2.94989 2 H(1) -0.00014 -0.60452 -0.21571 -0.20165 3 H(1) -0.00025 -1.12446 -0.40124 -0.37508 4 H(1) -0.00015 -0.65697 -0.23442 -0.21914 5 C(13) -0.01505 -16.91412 -6.03538 -5.64194 6 C(13) 0.06841 76.90353 27.44109 25.65226 7 H(1) -0.00428 -19.11528 -6.82081 -6.37617 8 H(1) -0.02318 -103.62632 -36.97645 -34.56602 9 C(13) -0.00446 -5.01081 -1.78798 -1.67143 10 H(1) 0.01478 66.04491 23.56647 22.03021 11 H(1) 0.00088 3.91407 1.39664 1.30559 12 C(13) 0.00723 8.12472 2.89910 2.71011 13 H(1) -0.00067 -3.01609 -1.07622 -1.00606 14 H(1) 0.00041 1.81441 0.64743 0.60522 15 C(13) 0.02393 26.90180 9.59923 8.97348 16 H(1) -0.00055 -2.44292 -0.87170 -0.81487 17 H(1) 0.00007 0.29323 0.10463 0.09781 18 H(1) 0.00307 13.71910 4.89532 4.57620 19 O(17) 0.00529 -3.20443 -1.14342 -1.06888 20 H(1) 0.00008 0.36108 0.12884 0.12044 21 O(17) 0.01642 -9.95523 -3.55227 -3.32071 22 O(17) 0.03645 -22.09575 -7.88431 -7.37035 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008955 -0.000047 -0.008908 2 Atom 0.004468 -0.001171 -0.003296 3 Atom 0.001688 0.004183 -0.005871 4 Atom 0.003059 -0.000998 -0.002062 5 Atom 0.006407 -0.007644 0.001237 6 Atom -0.042495 0.383260 -0.340765 7 Atom -0.031098 -0.015108 0.046206 8 Atom 0.050006 0.021217 -0.071223 9 Atom -0.011851 0.030332 -0.018481 10 Atom -0.004642 0.006295 -0.001652 11 Atom -0.000374 0.005525 -0.005151 12 Atom 0.022876 -0.005503 -0.017373 13 Atom 0.002334 0.002518 -0.004852 14 Atom -0.003439 -0.002130 0.005569 15 Atom 0.014821 0.005722 -0.020543 16 Atom 0.001101 0.003175 -0.004276 17 Atom 0.005397 -0.003793 -0.001604 18 Atom 0.003520 -0.001841 -0.001679 19 Atom -0.006472 -0.012341 0.018813 20 Atom -0.002372 -0.005388 0.007759 21 Atom 0.061551 -0.123938 0.062387 22 Atom 0.333048 -0.130896 -0.202152 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.012983 -0.001416 -0.001266 2 Atom 0.004629 -0.002797 -0.001399 3 Atom 0.005977 0.001195 0.002074 4 Atom 0.002613 0.001999 0.000967 5 Atom -0.009860 0.016794 -0.007160 6 Atom -0.502174 -0.103859 0.157303 7 Atom -0.019465 -0.016518 -0.008940 8 Atom -0.138085 -0.078212 0.062858 9 Atom -0.009242 -0.007173 0.006370 10 Atom 0.001611 0.001235 -0.006308 11 Atom 0.006430 0.003259 0.003727 12 Atom -0.026562 -0.033328 0.013475 13 Atom 0.005558 -0.002864 -0.001724 14 Atom 0.000372 -0.002758 -0.004604 15 Atom -0.033893 0.010726 -0.009722 16 Atom -0.003581 0.002613 -0.003978 17 Atom -0.005026 -0.003446 0.002367 18 Atom -0.000244 0.004283 0.000991 19 Atom -0.000778 0.009061 0.002951 20 Atom -0.000815 0.005481 0.003153 21 Atom -0.148792 -0.254070 0.090794 22 Atom -0.861494 -0.814160 0.641296 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0094 -1.262 -0.450 -0.421 -0.4762 0.7274 0.4940 1 C(13) Bbb -0.0089 -1.197 -0.427 -0.399 0.3363 -0.3685 0.8667 Bcc 0.0183 2.459 0.877 0.820 0.8125 0.5789 -0.0691 Baa -0.0042 -2.248 -0.802 -0.750 0.3741 -0.1485 0.9154 2 H(1) Bbb -0.0037 -1.987 -0.709 -0.663 -0.3895 0.8707 0.3004 Bcc 0.0079 4.235 1.511 1.413 0.8416 0.4689 -0.2679 Baa -0.0063 -3.352 -1.196 -1.118 -0.0021 -0.1932 0.9812 3 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 0.7848 -0.6084 -0.1181 Bcc 0.0094 5.019 1.791 1.674 0.6197 0.7698 0.1530 Baa -0.0028 -1.471 -0.525 -0.491 -0.2772 -0.1129 0.9542 4 H(1) Bbb -0.0023 -1.215 -0.434 -0.405 -0.4338 0.9008 -0.0194 Bcc 0.0050 2.686 0.958 0.896 0.8573 0.4193 0.2986 Baa -0.0137 -1.840 -0.657 -0.614 0.6894 0.4745 -0.5473 5 C(13) Bbb -0.0116 -1.555 -0.555 -0.519 -0.0972 0.8093 0.5793 Bcc 0.0253 3.394 1.211 1.132 0.7178 -0.3462 0.6041 Baa -0.3751 -50.333 -17.960 -16.789 0.8106 0.5671 -0.1463 6 C(13) Bbb -0.3733 -50.100 -17.877 -16.711 0.2169 -0.0586 0.9744 Bcc 0.7484 100.433 35.837 33.501 -0.5440 0.8216 0.1705 Baa -0.0479 -25.539 -9.113 -8.519 0.8189 0.5398 0.1951 7 H(1) Bbb -0.0021 -1.129 -0.403 -0.377 -0.5449 0.8379 -0.0312 Bcc 0.0500 26.667 9.516 8.895 -0.1803 -0.0807 0.9803 Baa -0.1107 -59.067 -21.077 -19.703 0.5894 0.2511 0.7678 8 H(1) Bbb -0.0994 -53.048 -18.929 -17.695 0.3965 0.7382 -0.5458 Bcc 0.2101 112.115 40.005 37.398 0.7038 -0.6261 -0.3355 Baa -0.0231 -3.096 -1.105 -1.033 0.5336 -0.0085 0.8457 9 C(13) Bbb -0.0104 -1.390 -0.496 -0.464 0.8165 0.2657 -0.5125 Bcc 0.0334 4.486 1.601 1.496 -0.2203 0.9640 0.1487 Baa -0.0068 -3.618 -1.291 -1.207 0.6628 -0.3900 -0.6392 10 H(1) Bbb -0.0030 -1.623 -0.579 -0.541 0.7467 0.2791 0.6038 Bcc 0.0098 5.241 1.870 1.748 0.0570 0.8775 -0.4762 Baa -0.0068 -3.646 -1.301 -1.216 -0.3890 -0.0746 0.9182 11 H(1) Bbb -0.0043 -2.290 -0.817 -0.764 0.7547 -0.5973 0.2712 Bcc 0.0111 5.936 2.118 1.980 0.5283 0.7985 0.2886 Baa -0.0363 -4.867 -1.737 -1.624 0.5127 0.0678 0.8559 12 C(13) Bbb -0.0198 -2.657 -0.948 -0.886 0.3429 0.8978 -0.2765 Bcc 0.0561 7.524 2.685 2.510 0.7871 -0.4352 -0.4371 Baa -0.0059 -3.128 -1.116 -1.043 0.3561 -0.0441 0.9334 13 H(1) Bbb -0.0029 -1.545 -0.551 -0.515 -0.6263 0.7301 0.2734 Bcc 0.0088 4.673 1.667 1.559 0.6935 0.6819 -0.2323 Baa -0.0050 -2.658 -0.948 -0.886 0.6383 0.6303 0.4419 14 H(1) Bbb -0.0033 -1.783 -0.636 -0.595 0.7373 -0.6656 -0.1156 Bcc 0.0083 4.441 1.585 1.481 -0.2212 -0.3996 0.8896 Baa -0.0241 -3.229 -1.152 -1.077 0.4983 0.7231 0.4783 15 C(13) Bbb -0.0235 -3.151 -1.124 -1.051 -0.4586 -0.2483 0.8532 Bcc 0.0475 6.380 2.277 2.128 0.7357 -0.6446 0.2079 Baa -0.0062 -3.292 -1.175 -1.098 -0.1713 0.3296 0.9284 16 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.8180 0.5728 -0.0524 Bcc 0.0077 4.132 1.474 1.378 -0.5491 0.7505 -0.3678 Baa -0.0062 -3.302 -1.178 -1.101 0.3308 0.9166 -0.2246 17 H(1) Bbb -0.0030 -1.598 -0.570 -0.533 0.4156 0.0722 0.9067 Bcc 0.0092 4.899 1.748 1.634 0.8473 -0.3933 -0.3570 Baa -0.0045 -2.379 -0.849 -0.794 -0.4509 -0.3524 0.8201 18 H(1) Bbb -0.0015 -0.790 -0.282 -0.263 -0.2030 0.9352 0.2902 Bcc 0.0059 3.169 1.131 1.057 0.8692 0.0356 0.4932 Baa -0.0132 0.957 0.342 0.319 0.3525 0.9175 -0.1842 19 O(17) Bbb -0.0087 0.629 0.224 0.210 0.8860 -0.3905 -0.2500 Bcc 0.0219 -1.586 -0.566 -0.529 0.3013 0.0750 0.9506 Baa -0.0073 -3.915 -1.397 -1.306 0.5152 0.7822 -0.3504 20 H(1) Bbb -0.0032 -1.728 -0.617 -0.576 0.7701 -0.6019 -0.2112 Bcc 0.0106 5.643 2.013 1.882 0.3762 0.1610 0.9125 Baa -0.2263 16.376 5.843 5.463 0.6719 0.6270 0.3942 21 O(17) Bbb -0.1477 10.686 3.813 3.565 -0.2817 0.7086 -0.6470 Bcc 0.3740 -27.063 -9.657 -9.027 0.6849 -0.3237 -0.6528 Baa -0.8088 58.525 20.883 19.522 -0.0121 -0.6952 0.7187 22 O(17) Bbb -0.7831 56.663 20.219 18.901 0.7279 0.4866 0.4830 Bcc 1.5919 -115.188 -41.102 -38.423 0.6855 -0.5290 -0.5002 --------------------------------------------------------------------------------- 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 -0.000776212 -0.000675924 -0.000082395 2 1 -0.001334147 -0.000624832 0.003620809 3 1 0.001661531 -0.003440769 -0.000167554 4 1 -0.003149512 -0.001194827 -0.001964098 5 6 -0.000935309 0.000405975 0.005785411 6 6 0.001298464 -0.004009018 0.000429126 7 1 -0.000606752 0.000076426 0.003864410 8 1 -0.009003593 0.005399018 0.006421923 9 6 -0.000335416 0.000866789 0.000793943 10 1 -0.001158433 0.003316199 -0.001889837 11 1 0.001682495 0.001977996 0.003283967 12 6 -0.000848482 0.006197125 -0.004352458 13 1 0.003351379 0.001912564 -0.000192350 14 1 -0.000201093 -0.000701987 -0.002967957 15 6 -0.001021357 0.000891915 -0.000409897 16 1 0.000971524 0.003320722 -0.001033410 17 1 -0.001539456 0.000742503 0.003337309 18 1 -0.003350130 -0.000180524 -0.002266095 19 8 -0.005013997 0.008099662 -0.007200160 20 1 0.007141021 -0.008840993 -0.002677074 21 8 0.014198838 0.002976323 0.004204168 22 8 -0.001031363 -0.016514344 -0.006537781 ------------------------------------------------------------------- Cartesian Forces: Max 0.016514344 RMS 0.004354972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014940165 RMS 0.003425064 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20071 0.00208 0.00315 0.00351 0.00418 Eigenvalues --- 0.00791 0.01337 0.02637 0.03409 0.04094 Eigenvalues --- 0.04304 0.04371 0.04427 0.04439 0.04545 Eigenvalues --- 0.04736 0.04916 0.06680 0.07113 0.07301 Eigenvalues --- 0.07500 0.09290 0.10022 0.10428 0.11585 Eigenvalues --- 0.11838 0.12268 0.12493 0.13685 0.14220 Eigenvalues --- 0.14723 0.16387 0.17924 0.18691 0.19759 Eigenvalues --- 0.19928 0.22643 0.23908 0.24777 0.26431 Eigenvalues --- 0.26644 0.28142 0.29331 0.31853 0.32356 Eigenvalues --- 0.32705 0.32955 0.33077 0.33098 0.33230 Eigenvalues --- 0.33491 0.33549 0.33674 0.33804 0.34293 Eigenvalues --- 0.35226 0.49011 0.52467 0.67943 1.46343 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D46 1 0.93769 -0.15627 -0.14273 -0.10444 -0.08844 A35 D32 A26 D30 D15 1 -0.06793 -0.06187 0.05689 0.05624 -0.05423 RFO step: Lambda0=3.660041254D-04 Lambda=-3.31956231D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02743445 RMS(Int)= 0.00009796 Iteration 2 RMS(Cart)= 0.00014611 RMS(Int)= 0.00002102 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07225 -0.00384 0.00000 -0.01152 -0.01152 2.06073 R2 2.07340 -0.00371 0.00000 -0.01087 -0.01087 2.06252 R3 2.06917 -0.00385 0.00000 -0.01094 -0.01094 2.05823 R4 2.90760 -0.00705 0.00000 -0.02000 -0.02000 2.88761 R5 2.88555 -0.00790 0.00000 -0.01358 -0.01358 2.87197 R6 2.90605 -0.00680 0.00000 -0.02175 -0.02175 2.88430 R7 2.72139 -0.01011 0.00000 -0.03085 -0.03085 2.69053 R8 2.06636 -0.00389 0.00000 -0.01097 -0.01097 2.05539 R9 2.86842 -0.00854 0.00000 -0.02155 -0.02155 2.84688 R10 2.20956 -0.01229 0.00000 0.02665 0.02665 2.23621 R11 2.07752 -0.00391 0.00000 -0.01208 -0.01208 2.06544 R12 2.06935 -0.00417 0.00000 -0.01216 -0.01216 2.05720 R13 2.93154 -0.00703 0.00000 -0.01829 -0.01829 2.91325 R14 2.06912 -0.00380 0.00000 -0.01121 -0.01121 2.05790 R15 2.06887 -0.00295 0.00000 -0.00794 -0.00794 2.06093 R16 2.69337 -0.01001 0.00000 -0.02884 -0.02884 2.66454 R17 2.06811 -0.00357 0.00000 -0.01020 -0.01020 2.05791 R18 2.06999 -0.00371 0.00000 -0.01094 -0.01094 2.05905 R19 2.07052 -0.00400 0.00000 -0.01131 -0.01131 2.05921 R20 1.83847 -0.01161 0.00000 -0.02370 -0.02370 1.81477 R21 2.68851 -0.01494 0.00000 -0.06676 -0.06676 2.62175 A1 1.88146 0.00087 0.00000 0.00395 0.00394 1.88540 A2 1.89437 0.00064 0.00000 0.00292 0.00292 1.89729 A3 1.94131 -0.00069 0.00000 -0.00332 -0.00333 1.93798 A4 1.88931 0.00083 0.00000 0.00402 0.00402 1.89333 A5 1.93860 -0.00105 0.00000 -0.00646 -0.00647 1.93213 A6 1.91729 -0.00050 0.00000 -0.00065 -0.00066 1.91664 A7 1.92854 -0.00039 0.00000 -0.00859 -0.00860 1.91994 A8 1.92240 0.00043 0.00000 0.00132 0.00127 1.92367 A9 1.91857 0.00014 0.00000 0.00185 0.00183 1.92039 A10 1.93442 -0.00025 0.00000 -0.00461 -0.00463 1.92979 A11 1.92413 -0.00030 0.00000 0.00136 0.00137 1.92550 A12 1.83374 0.00042 0.00000 0.00963 0.00963 1.84336 A13 1.98304 0.00108 0.00000 -0.00363 -0.00370 1.97934 A14 2.09934 -0.00238 0.00000 -0.01238 -0.01246 2.08688 A15 2.00644 0.00133 0.00000 0.00302 0.00291 2.00935 A16 1.93355 0.00092 0.00000 0.00022 0.00020 1.93374 A17 1.91328 0.00073 0.00000 0.00528 0.00528 1.91857 A18 1.97327 -0.00380 0.00000 -0.01351 -0.01352 1.95975 A19 1.88629 -0.00023 0.00000 0.00337 0.00336 1.88965 A20 1.86602 0.00097 0.00000 0.00188 0.00185 1.86787 A21 1.88868 0.00156 0.00000 0.00337 0.00338 1.89206 A22 1.94071 -0.00056 0.00000 -0.00196 -0.00196 1.93874 A23 1.94239 -0.00022 0.00000 -0.00829 -0.00831 1.93408 A24 1.91768 -0.00094 0.00000 -0.00369 -0.00370 1.91399 A25 1.91706 0.00032 0.00000 -0.00103 -0.00108 1.91597 A26 1.82629 0.00121 0.00000 0.01233 0.01233 1.83862 A27 1.91631 0.00027 0.00000 0.00395 0.00391 1.92022 A28 1.93709 -0.00052 0.00000 -0.00159 -0.00160 1.93549 A29 1.93463 -0.00052 0.00000 -0.00329 -0.00329 1.93134 A30 1.90999 -0.00063 0.00000 -0.00003 -0.00003 1.90996 A31 1.89793 0.00052 0.00000 0.00129 0.00129 1.89921 A32 1.88584 0.00064 0.00000 0.00227 0.00227 1.88811 A33 1.89729 0.00056 0.00000 0.00156 0.00156 1.89885 A34 1.88875 -0.00201 0.00000 -0.00234 -0.00234 1.88642 A35 1.87164 -0.00252 0.00000 0.00652 0.00652 1.87816 A36 1.74159 0.00007 0.00000 0.00643 0.00643 1.74802 D1 -1.04670 -0.00006 0.00000 0.00313 0.00313 -1.04357 D2 1.09641 -0.00035 0.00000 -0.00762 -0.00762 1.08879 D3 3.10890 0.00048 0.00000 0.00587 0.00586 3.11476 D4 1.04901 -0.00013 0.00000 0.00157 0.00157 1.05057 D5 -3.09107 -0.00042 0.00000 -0.00918 -0.00918 -3.10025 D6 -1.07858 0.00042 0.00000 0.00430 0.00430 -1.07428 D7 3.13872 -0.00009 0.00000 0.00205 0.00205 3.14077 D8 -1.00135 -0.00038 0.00000 -0.00870 -0.00870 -1.01005 D9 1.01113 0.00045 0.00000 0.00478 0.00478 1.01591 D10 0.89034 -0.00001 0.00000 0.02088 0.02087 0.91121 D11 -2.91332 0.00064 0.00000 0.00295 0.00300 -2.91032 D12 -1.24575 -0.00011 0.00000 0.02827 0.02822 -1.21753 D13 1.23378 0.00053 0.00000 0.01034 0.01035 1.24413 D14 3.01464 -0.00029 0.00000 0.01840 0.01838 3.03301 D15 -0.78902 0.00035 0.00000 0.00047 0.00050 -0.78852 D16 3.10011 0.00035 0.00000 0.00562 0.00563 3.10574 D17 -1.07205 0.00031 0.00000 0.00396 0.00397 -1.06808 D18 1.02035 0.00028 0.00000 0.00382 0.00383 1.02418 D19 -1.04342 -0.00002 0.00000 -0.00748 -0.00748 -1.05090 D20 1.06761 -0.00006 0.00000 -0.00915 -0.00915 1.05847 D21 -3.12317 -0.00009 0.00000 -0.00929 -0.00929 -3.13246 D22 1.03471 -0.00026 0.00000 -0.00263 -0.00264 1.03207 D23 -3.13744 -0.00031 0.00000 -0.00430 -0.00430 3.14144 D24 -1.04504 -0.00033 0.00000 -0.00444 -0.00445 -1.04949 D25 1.05202 -0.00015 0.00000 0.00510 0.00509 1.05711 D26 -1.07819 0.00045 0.00000 0.01374 0.01376 -1.06443 D27 3.11999 0.00066 0.00000 0.01296 0.01296 3.13295 D28 -0.50746 -0.00025 0.00000 0.00575 0.00575 -0.50170 D29 -2.58767 -0.00099 0.00000 -0.00191 -0.00191 -2.58958 D30 1.58671 -0.00095 0.00000 -0.00091 -0.00089 1.58582 D31 1.96377 0.00029 0.00000 -0.01487 -0.01488 1.94889 D32 -0.11644 -0.00045 0.00000 -0.02252 -0.02254 -0.13899 D33 -2.22524 -0.00042 0.00000 -0.02153 -0.02152 -2.24677 D34 2.86241 0.00002 0.00000 0.00557 0.00556 2.86797 D35 -1.27743 -0.00013 0.00000 -0.00306 -0.00307 -1.28050 D36 0.84889 -0.00057 0.00000 -0.00613 -0.00612 0.84276 D37 -1.28835 -0.00054 0.00000 -0.00132 -0.00132 -1.28967 D38 0.85499 -0.00068 0.00000 -0.00995 -0.00995 0.84505 D39 2.98131 -0.00113 0.00000 -0.01301 -0.01300 2.96831 D40 0.73970 0.00047 0.00000 0.00528 0.00527 0.74498 D41 2.88304 0.00032 0.00000 -0.00335 -0.00335 2.87970 D42 -1.27383 -0.00012 0.00000 -0.00642 -0.00641 -1.28023 D43 -1.17662 -0.00047 0.00000 -0.00362 -0.00361 -1.18023 D44 3.02166 -0.00002 0.00000 -0.00639 -0.00637 3.01530 D45 0.96518 -0.00119 0.00000 -0.01382 -0.01385 0.95132 D46 0.97241 -0.00135 0.00000 -0.00578 -0.00578 0.96663 Item Value Threshold Converged? Maximum Force 0.014940 0.000450 NO RMS Force 0.003425 0.000300 NO Maximum Displacement 0.085760 0.001800 NO RMS Displacement 0.027406 0.001200 NO Predicted change in Energy=-1.500667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986018 1.365674 -0.362931 2 1 0 2.305837 1.348284 -1.405326 3 1 0 1.287429 2.194862 -0.237784 4 1 0 2.855878 1.549134 0.266334 5 6 0 1.330736 0.042941 0.031954 6 6 0 0.115452 -0.216796 -0.842888 7 1 0 0.326355 -0.145913 -1.907552 8 1 0 -0.672863 0.855435 -0.617994 9 6 0 -0.863165 -1.294471 -0.454970 10 1 0 -0.364264 -2.087220 0.108286 11 1 0 -1.302925 -1.735210 -1.347973 12 6 0 -2.002180 -0.757311 0.434251 13 1 0 -2.831229 -1.462114 0.477174 14 1 0 -1.641740 -0.549723 1.442410 15 6 0 2.334354 -1.100380 -0.091224 16 1 0 1.889140 -2.043480 0.222252 17 1 0 2.679741 -1.199523 -1.119871 18 1 0 3.192648 -0.899979 0.549547 19 8 0 0.953965 0.076003 1.404567 20 1 0 0.325244 0.792036 1.523944 21 8 0 -2.538101 0.414785 -0.137688 22 8 0 -1.564899 1.400790 -0.063759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090492 0.000000 3 H 1.091440 1.765504 0.000000 4 H 1.089169 1.771252 1.769501 0.000000 5 C 1.528055 2.172675 2.169194 2.156295 0.000000 6 C 2.496715 2.750200 2.748777 3.443664 1.519779 7 H 2.724928 2.530456 3.031669 3.741317 2.192289 8 H 2.719383 3.120167 2.404448 3.703413 2.257651 9 C 3.899062 4.234372 4.104591 4.736840 2.615142 10 H 4.203373 4.606859 4.602617 4.859770 2.723313 11 H 4.626331 4.747040 4.836106 5.539725 3.464418 12 C 4.587841 5.135814 4.470849 5.380392 3.451170 13 H 5.648719 6.150739 5.554096 6.438575 4.448074 14 H 4.482034 5.224500 4.351532 5.100678 3.343090 15 C 2.505311 2.779142 3.460658 2.723923 1.526304 16 H 3.460369 3.785064 4.305489 3.720672 2.168221 17 H 2.763049 2.590870 3.773388 3.083456 2.165694 18 H 2.724290 3.108480 3.718574 2.488328 2.150283 19 O 2.419180 3.367752 2.701496 2.661383 1.423768 20 H 2.578281 3.579495 2.448961 2.925558 1.948896 21 O 4.628453 5.093335 4.220589 5.526752 3.890366 22 O 3.563670 4.096969 2.965908 4.435565 3.199628 6 7 8 9 10 6 C 0.000000 7 H 1.087665 0.000000 8 H 1.349702 1.914182 0.000000 9 C 1.506504 2.200940 2.164459 0.000000 10 H 2.152520 2.882573 3.046626 1.092982 0.000000 11 H 2.138337 2.343831 2.764288 1.088621 1.767961 12 C 2.531324 3.358559 2.339926 1.541625 2.134872 13 H 3.460680 4.170088 3.350966 2.184095 2.571527 14 H 2.901922 3.906239 2.675529 2.181944 2.403275 15 C 2.503846 2.870908 3.625748 3.223990 2.880312 16 H 2.759940 3.252556 3.958987 2.931694 2.256708 17 H 2.760082 2.696101 3.964174 3.606008 3.400344 18 H 3.445976 3.849882 4.403045 4.196939 3.775695 19 O 2.416587 3.378354 2.710136 2.939055 2.845630 20 H 2.581405 3.557375 2.363924 3.111580 3.281710 21 O 2.817364 3.413488 1.975849 2.414048 3.323566 22 O 2.459106 3.060833 1.183350 2.812455 3.692876 11 12 13 14 15 11 H 0.000000 12 C 2.149783 0.000000 13 H 2.396134 1.088995 0.000000 14 H 3.050642 1.090595 1.782981 0.000000 15 C 3.900286 4.381706 5.209335 4.297044 0.000000 16 H 3.570703 4.103845 4.762862 4.023333 1.089000 17 H 4.025000 4.952901 5.743718 5.065839 1.089603 18 H 4.950593 5.198066 6.050481 4.928609 1.089687 19 O 3.993811 3.220982 4.189696 2.670328 2.350903 20 H 4.157622 3.000802 4.017491 2.382433 3.197895 21 O 2.759153 1.410012 1.996679 2.056805 5.102813 22 O 3.398873 2.257572 3.176857 2.465553 4.632578 16 17 18 19 20 16 H 0.000000 17 H 1.771612 0.000000 18 H 1.764610 1.771936 0.000000 19 O 2.600891 3.313315 2.587528 0.000000 20 H 3.490033 4.061985 3.469060 0.960336 0.000000 21 O 5.076720 5.549463 5.919660 3.832473 3.331979 22 O 4.886224 5.088611 5.320144 3.202455 2.542444 21 22 21 O 0.000000 22 O 1.387370 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 1.978160 1.371935 -0.361235 2 1 0 2.296923 1.356906 -1.403990 3 1 0 1.277371 2.198975 -0.234188 4 1 0 2.848165 1.556964 0.267370 5 6 0 1.327025 0.046809 0.032484 6 6 0 0.111551 -0.215126 -0.841439 7 1 0 0.321126 -0.142158 -1.906225 8 1 0 -0.679541 0.854563 -0.614210 9 6 0 -0.863616 -1.296096 -0.454003 10 1 0 -0.361888 -2.088224 0.107613 11 1 0 -1.303078 -1.736822 -1.347159 12 6 0 -2.003197 -0.763394 0.437172 13 1 0 -2.830211 -1.470590 0.479980 14 1 0 -1.642276 -0.556203 1.445241 15 6 0 2.333728 -1.093506 -0.093357 16 1 0 1.891503 -2.038295 0.219265 17 1 0 2.678303 -1.190234 -1.122505 18 1 0 3.192131 -0.891585 0.546790 19 8 0 0.951615 0.076887 1.405539 20 1 0 0.321006 0.790978 1.526584 21 8 0 -2.543022 0.407986 -0.132556 22 8 0 -1.572523 1.396626 -0.058270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7130250 1.1019268 0.9667143 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 514.6619792271 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 = 514.6464002725 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000662 0.000214 -0.000764 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.005120654 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000026518 0.000100988 -0.000036190 2 1 0.000005236 0.000001151 -0.000021125 3 1 -0.000015372 0.000019476 0.000000346 4 1 0.000020212 0.000009898 0.000020508 5 6 0.000213137 -0.000208495 -0.000279046 6 6 0.000318040 -0.000026504 -0.000264366 7 1 0.000133465 -0.000191687 -0.000003580 8 1 0.000043939 0.000179489 -0.000283034 9 6 -0.000046659 -0.000202470 0.000040566 10 1 0.000014430 -0.000033661 -0.000009925 11 1 -0.000044925 -0.000018592 -0.000020532 12 6 -0.000013244 -0.000434249 0.000228810 13 1 -0.000012978 -0.000036153 0.000033947 14 1 0.000027555 -0.000018611 0.000018707 15 6 0.000110041 -0.000038170 -0.000029946 16 1 -0.000014154 -0.000017877 0.000014266 17 1 -0.000009803 -0.000004904 -0.000018487 18 1 0.000046862 -0.000005501 0.000012208 19 8 0.000153257 -0.000265224 0.000358398 20 1 -0.000333289 0.000293292 0.000041216 21 8 -0.000914819 -0.000557449 -0.000273882 22 8 0.000292551 0.001455255 0.000471143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455255 RMS 0.000272555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268717 RMS 0.000449190 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.19697 0.00205 0.00310 0.00339 0.00416 Eigenvalues --- 0.00645 0.01308 0.02588 0.03407 0.04067 Eigenvalues --- 0.04304 0.04371 0.04426 0.04439 0.04545 Eigenvalues --- 0.04730 0.04910 0.06651 0.07114 0.07303 Eigenvalues --- 0.07498 0.09281 0.10022 0.10427 0.11588 Eigenvalues --- 0.11837 0.12265 0.12492 0.13689 0.14219 Eigenvalues --- 0.14722 0.16391 0.17924 0.18693 0.19778 Eigenvalues --- 0.19999 0.22680 0.24221 0.24790 0.26437 Eigenvalues --- 0.26670 0.28161 0.29436 0.31948 0.32355 Eigenvalues --- 0.32705 0.32955 0.33076 0.33104 0.33231 Eigenvalues --- 0.33483 0.33553 0.33688 0.33809 0.34304 Eigenvalues --- 0.35472 0.49127 0.52467 0.67948 1.47870 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D46 1 -0.94104 0.14483 0.13992 0.10088 0.08661 A35 D32 D30 D15 A26 1 0.06616 0.06019 -0.05632 0.05531 -0.05456 RFO step: Lambda0=5.215476911D-06 Lambda=-2.98083329D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525524 RMS(Int)= 0.00001923 Iteration 2 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 0.00002 0.00000 0.00003 0.00003 2.06076 R2 2.06252 0.00002 0.00000 -0.00007 -0.00007 2.06246 R3 2.05823 0.00003 0.00000 0.00002 0.00002 2.05825 R4 2.88761 0.00014 0.00000 0.00056 0.00056 2.88817 R5 2.87197 0.00018 0.00000 0.00091 0.00091 2.87288 R6 2.88430 0.00014 0.00000 0.00012 0.00012 2.88441 R7 2.69053 0.00043 0.00000 0.00094 0.00094 2.69148 R8 2.05539 0.00002 0.00000 0.00004 0.00004 2.05543 R9 2.84688 0.00023 0.00000 0.00135 0.00135 2.84823 R10 2.23621 0.00008 0.00000 0.00491 0.00491 2.24112 R11 2.06544 0.00002 0.00000 0.00014 0.00014 2.06558 R12 2.05720 0.00004 0.00000 0.00008 0.00008 2.05727 R13 2.91325 0.00075 0.00000 -0.00045 -0.00045 2.91280 R14 2.05790 0.00003 0.00000 0.00004 0.00004 2.05795 R15 2.06093 0.00002 0.00000 -0.00015 -0.00015 2.06077 R16 2.66454 0.00115 0.00000 0.00169 0.00169 2.66623 R17 2.05791 0.00003 0.00000 0.00004 0.00004 2.05795 R18 2.05905 0.00002 0.00000 -0.00002 -0.00002 2.05903 R19 2.05921 0.00004 0.00000 0.00004 0.00004 2.05925 R20 1.81477 0.00044 0.00000 0.00100 0.00100 1.81577 R21 2.62175 0.00141 0.00000 0.00426 0.00426 2.62600 A1 1.88540 0.00000 0.00000 0.00020 0.00020 1.88560 A2 1.89729 0.00000 0.00000 0.00016 0.00016 1.89745 A3 1.93798 0.00000 0.00000 0.00000 0.00000 1.93798 A4 1.89333 0.00000 0.00000 0.00002 0.00002 1.89335 A5 1.93213 0.00000 0.00000 -0.00023 -0.00023 1.93190 A6 1.91664 0.00000 0.00000 -0.00013 -0.00013 1.91650 A7 1.91994 -0.00002 0.00000 -0.00074 -0.00074 1.91921 A8 1.92367 -0.00003 0.00000 0.00004 0.00004 1.92371 A9 1.92039 0.00002 0.00000 -0.00041 -0.00041 1.91999 A10 1.92979 0.00005 0.00000 -0.00035 -0.00035 1.92944 A11 1.92550 -0.00005 0.00000 0.00056 0.00056 1.92606 A12 1.84336 0.00003 0.00000 0.00096 0.00096 1.84432 A13 1.97934 0.00000 0.00000 -0.00267 -0.00269 1.97665 A14 2.08688 -0.00008 0.00000 -0.00077 -0.00078 2.08610 A15 2.00935 0.00001 0.00000 -0.00219 -0.00221 2.00714 A16 1.93374 -0.00055 0.00000 -0.00060 -0.00060 1.93314 A17 1.91857 -0.00032 0.00000 -0.00037 -0.00037 1.91819 A18 1.95975 0.00154 0.00000 0.00104 0.00104 1.96078 A19 1.88965 0.00019 0.00000 -0.00021 -0.00021 1.88944 A20 1.86787 -0.00046 0.00000 0.00064 0.00064 1.86851 A21 1.89206 -0.00044 0.00000 -0.00050 -0.00050 1.89155 A22 1.93874 -0.00072 0.00000 0.00007 0.00007 1.93882 A23 1.93408 -0.00024 0.00000 0.00041 0.00041 1.93449 A24 1.91399 0.00210 0.00000 -0.00018 -0.00018 1.91381 A25 1.91597 0.00019 0.00000 -0.00051 -0.00051 1.91547 A26 1.83862 -0.00076 0.00000 -0.00036 -0.00036 1.83825 A27 1.92022 -0.00059 0.00000 0.00054 0.00054 1.92076 A28 1.93549 -0.00001 0.00000 -0.00027 -0.00027 1.93522 A29 1.93134 -0.00001 0.00000 -0.00023 -0.00023 1.93111 A30 1.90996 0.00004 0.00000 0.00044 0.00044 1.91040 A31 1.89921 0.00001 0.00000 0.00007 0.00007 1.89928 A32 1.88811 -0.00001 0.00000 0.00007 0.00007 1.88818 A33 1.89885 -0.00001 0.00000 -0.00007 -0.00007 1.89878 A34 1.88642 0.00000 0.00000 -0.00094 -0.00094 1.88548 A35 1.87816 0.00227 0.00000 0.00057 0.00057 1.87873 A36 1.74802 0.00029 0.00000 -0.00109 -0.00109 1.74693 D1 -1.04357 -0.00003 0.00000 -0.00036 -0.00036 -1.04393 D2 1.08879 0.00000 0.00000 -0.00125 -0.00125 1.08754 D3 3.11476 0.00003 0.00000 -0.00030 -0.00030 3.11446 D4 1.05057 -0.00003 0.00000 -0.00026 -0.00026 1.05032 D5 -3.10025 0.00000 0.00000 -0.00116 -0.00116 -3.10140 D6 -1.07428 0.00003 0.00000 -0.00021 -0.00021 -1.07448 D7 3.14077 -0.00004 0.00000 -0.00047 -0.00047 3.14030 D8 -1.01005 0.00000 0.00000 -0.00137 -0.00137 -1.01142 D9 1.01591 0.00003 0.00000 -0.00041 -0.00041 1.01550 D10 0.91121 0.00007 0.00000 0.01075 0.01075 0.92196 D11 -2.91032 -0.00003 0.00000 0.00188 0.00188 -2.90844 D12 -1.21753 0.00009 0.00000 0.01143 0.01142 -1.20610 D13 1.24413 -0.00001 0.00000 0.00256 0.00256 1.24669 D14 3.03301 0.00005 0.00000 0.01012 0.01012 3.04313 D15 -0.78852 -0.00005 0.00000 0.00125 0.00125 -0.78726 D16 3.10574 0.00001 0.00000 -0.00377 -0.00377 3.10197 D17 -1.06808 0.00000 0.00000 -0.00402 -0.00402 -1.07210 D18 1.02418 0.00000 0.00000 -0.00397 -0.00397 1.02021 D19 -1.05090 0.00000 0.00000 -0.00491 -0.00491 -1.05581 D20 1.05847 -0.00001 0.00000 -0.00516 -0.00516 1.05331 D21 -3.13246 0.00000 0.00000 -0.00511 -0.00511 -3.13757 D22 1.03207 -0.00001 0.00000 -0.00386 -0.00386 1.02821 D23 3.14144 -0.00002 0.00000 -0.00411 -0.00411 3.13733 D24 -1.04949 -0.00002 0.00000 -0.00406 -0.00406 -1.05355 D25 1.05711 0.00002 0.00000 0.00784 0.00784 1.06495 D26 -1.06443 0.00007 0.00000 0.00867 0.00867 -1.05576 D27 3.13295 0.00001 0.00000 0.00823 0.00823 3.14118 D28 -0.50170 -0.00011 0.00000 -0.00928 -0.00928 -0.51098 D29 -2.58958 0.00021 0.00000 -0.00840 -0.00840 -2.59798 D30 1.58582 -0.00003 0.00000 -0.00819 -0.00819 1.57763 D31 1.94889 -0.00022 0.00000 -0.01846 -0.01846 1.93043 D32 -0.13899 0.00010 0.00000 -0.01758 -0.01757 -0.15656 D33 -2.24677 -0.00014 0.00000 -0.01737 -0.01737 -2.26414 D34 2.86797 0.00031 0.00000 0.00305 0.00305 2.87102 D35 -1.28050 -0.00011 0.00000 0.00274 0.00274 -1.27775 D36 0.84276 0.00039 0.00000 0.00356 0.00356 0.84633 D37 -1.28967 0.00027 0.00000 0.00337 0.00337 -1.28630 D38 0.84505 -0.00015 0.00000 0.00306 0.00306 0.84811 D39 2.96831 0.00035 0.00000 0.00388 0.00388 2.97219 D40 0.74498 0.00003 0.00000 0.00320 0.00320 0.74818 D41 2.87970 -0.00039 0.00000 0.00289 0.00289 2.88258 D42 -1.28023 0.00011 0.00000 0.00371 0.00371 -1.27652 D43 -1.18023 -0.00070 0.00000 0.00000 0.00000 -1.18022 D44 3.01530 -0.00051 0.00000 0.00021 0.00021 3.01551 D45 0.95132 -0.00002 0.00000 0.00074 0.00074 0.95207 D46 0.96663 0.00066 0.00000 0.00380 0.00380 0.97044 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.018645 0.001800 NO RMS Displacement 0.005256 0.001200 NO Predicted change in Energy=-1.232738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985613 1.366130 -0.362263 2 1 0 2.307819 1.348261 -1.403930 3 1 0 1.286181 2.194851 -0.239054 4 1 0 2.853859 1.550371 0.269017 5 6 0 1.330003 0.043040 0.032030 6 6 0 0.116359 -0.216756 -0.845904 7 1 0 0.334900 -0.155780 -1.909664 8 1 0 -0.673808 0.858963 -0.624998 9 6 0 -0.864328 -1.293473 -0.457775 10 1 0 -0.364767 -2.089791 0.099978 11 1 0 -1.308612 -1.729577 -1.350865 12 6 0 -1.998959 -0.757644 0.437416 13 1 0 -2.828017 -1.462304 0.483005 14 1 0 -1.634362 -0.552005 1.444394 15 6 0 2.333995 -1.100174 -0.089843 16 1 0 1.889469 -2.042546 0.226852 17 1 0 2.677412 -1.201776 -1.118898 18 1 0 3.193547 -0.898037 0.548728 19 8 0 0.950529 0.077158 1.404391 20 1 0 0.315680 0.789132 1.519796 21 8 0 -2.537861 0.415881 -0.130989 22 8 0 -1.563218 1.403897 -0.060663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090507 0.000000 3 H 1.091404 1.765614 0.000000 4 H 1.089179 1.771373 1.769492 0.000000 5 C 1.528352 2.172949 2.169262 2.156466 0.000000 6 C 2.496708 2.750121 2.748199 3.443791 1.520261 7 H 2.726814 2.531860 3.036666 3.742026 2.190876 8 H 2.720068 3.120296 2.403145 3.704287 2.261123 9 C 3.899330 4.235148 4.103770 4.737150 2.615581 10 H 4.204919 4.607022 4.604207 4.861986 2.725037 11 H 4.627382 4.749156 4.834275 5.541502 3.466534 12 C 4.585490 5.135535 4.468443 5.376349 3.447814 13 H 5.646729 6.151147 5.551826 6.434727 4.445061 14 H 4.477440 5.221565 4.348423 5.093684 3.337111 15 C 2.505641 2.778910 3.460833 2.724781 1.526365 16 H 3.460546 3.785768 4.305410 3.720334 2.168093 17 H 2.765000 2.592398 3.774483 3.087354 2.165574 18 H 2.723134 3.105356 3.718144 2.487635 2.150674 19 O 2.419487 3.368175 2.701518 2.661220 1.424268 20 H 2.581424 3.581817 2.451830 2.930236 1.949090 21 O 4.627989 5.096109 4.218970 5.524284 3.889211 22 O 3.561825 4.097852 2.962517 4.431784 3.198633 6 7 8 9 10 6 C 0.000000 7 H 1.087688 0.000000 8 H 1.352898 1.922905 0.000000 9 C 1.507220 2.200108 2.167312 0.000000 10 H 2.152774 2.875516 3.052253 1.093056 0.000000 11 H 2.138728 2.343124 2.762318 1.088662 1.767920 12 C 2.532595 3.364212 2.344817 1.541385 2.135196 13 H 3.462187 4.175633 3.355081 2.183951 2.570612 14 H 2.902219 3.909564 2.682514 2.181965 2.405017 15 C 2.503990 2.863566 3.629255 3.225215 2.880745 16 H 2.761926 3.246733 3.964189 2.934829 2.258298 17 H 2.757496 2.684545 3.965004 3.604083 3.395450 18 H 3.446481 3.842720 4.406940 4.199496 3.779319 19 O 2.417861 3.378790 2.714427 2.939388 2.850818 20 H 2.578386 3.557306 2.363071 3.104907 3.281324 21 O 2.820677 3.426841 1.978652 2.414414 3.324767 22 O 2.462539 3.074776 1.185950 2.814595 3.697018 11 12 13 14 15 11 H 0.000000 12 C 2.149229 0.000000 13 H 2.396477 1.089018 0.000000 14 H 3.050616 1.090515 1.782617 0.000000 15 C 3.905754 4.378335 5.206309 4.289781 0.000000 16 H 3.579785 4.100632 4.759933 4.015159 1.089020 17 H 4.027502 4.948516 5.739661 5.058068 1.089593 18 H 4.956748 5.195596 6.048301 4.922464 1.089707 19 O 3.994928 3.214252 4.182858 2.660659 2.352196 20 H 4.150050 2.986907 4.003340 2.367910 3.199063 21 O 2.757199 1.410908 1.997188 2.057898 5.102460 22 O 3.398250 2.260577 3.179685 2.468970 4.632439 16 17 18 19 20 16 H 0.000000 17 H 1.771664 0.000000 18 H 1.764689 1.771900 0.000000 19 O 2.600260 3.314330 2.591195 0.000000 20 H 3.488110 4.062535 3.474425 0.960863 0.000000 21 O 5.076728 5.549041 5.919243 3.826355 3.317695 22 O 4.886889 5.088451 5.319499 3.197741 2.531017 21 22 21 O 0.000000 22 O 1.389622 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 1.977755 1.371751 -0.361794 2 1 0 2.300083 1.354408 -1.403431 3 1 0 1.275711 2.198325 -0.239018 4 1 0 2.845375 1.559019 0.269456 5 6 0 1.326285 0.046790 0.033078 6 6 0 0.113521 -0.217234 -0.844812 7 1 0 0.331939 -0.156070 -1.908587 8 1 0 -0.680040 0.856097 -0.624461 9 6 0 -0.863799 -1.296849 -0.456241 10 1 0 -0.361771 -2.091330 0.101917 11 1 0 -1.306650 -1.734768 -1.349154 12 6 0 -2.000168 -0.764173 0.438627 13 1 0 -2.827008 -1.471416 0.484493 14 1 0 -1.636285 -0.556917 1.445531 15 6 0 2.333877 -1.093317 -0.088195 16 1 0 1.892297 -2.036934 0.228913 17 1 0 2.677678 -1.194320 -1.117181 18 1 0 3.192747 -0.888177 0.550336 19 8 0 0.946616 0.080357 1.405399 20 1 0 0.309523 0.790384 1.520429 21 8 0 -2.542722 0.407384 -0.130363 22 8 0 -1.571197 1.398494 -0.060438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7096334 1.1027542 0.9672944 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 514.5699017770 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 = 514.5543138191 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000711 0.000323 -0.000084 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.005128439 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000005142 -0.000019792 0.000012902 2 1 0.000008717 0.000006011 -0.000021149 3 1 -0.000004791 0.000022218 0.000001950 4 1 0.000017046 0.000007388 0.000007361 5 6 -0.000056859 0.000097506 -0.000099236 6 6 -0.000008293 -0.000115861 0.000098781 7 1 -0.000101314 0.000166087 -0.000027706 8 1 0.000048310 -0.000108097 0.000011504 9 6 -0.000011465 0.000057443 0.000001130 10 1 -0.000009791 -0.000022198 0.000016353 11 1 0.000015512 -0.000018319 -0.000028555 12 6 0.000039510 0.000017827 0.000001873 13 1 -0.000028475 0.000002518 -0.000019242 14 1 -0.000018010 0.000024016 0.000025236 15 6 -0.000006713 -0.000012947 0.000053276 16 1 -0.000003737 -0.000019051 0.000001898 17 1 0.000021182 0.000001815 -0.000014679 18 1 0.000008927 -0.000000698 0.000021229 19 8 -0.000042356 -0.000004319 0.000007685 20 1 0.000064639 0.000023023 -0.000007671 21 8 0.000124274 0.000130911 0.000016297 22 8 -0.000061457 -0.000235481 -0.000059237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235481 RMS 0.000057447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601105 RMS 0.000114055 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.19992 0.00167 0.00287 0.00317 0.00421 Eigenvalues --- 0.00836 0.01370 0.02664 0.03404 0.04087 Eigenvalues --- 0.04304 0.04371 0.04427 0.04439 0.04545 Eigenvalues --- 0.04735 0.04913 0.06663 0.07115 0.07303 Eigenvalues --- 0.07499 0.09285 0.10024 0.10426 0.11589 Eigenvalues --- 0.11837 0.12266 0.12492 0.13689 0.14220 Eigenvalues --- 0.14722 0.16391 0.17924 0.18694 0.19784 Eigenvalues --- 0.20002 0.22686 0.24226 0.24789 0.26438 Eigenvalues --- 0.26670 0.28177 0.29437 0.31948 0.32355 Eigenvalues --- 0.32705 0.32955 0.33077 0.33106 0.33231 Eigenvalues --- 0.33486 0.33555 0.33694 0.33809 0.34312 Eigenvalues --- 0.35486 0.49124 0.52468 0.67949 1.48275 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D46 1 -0.93877 0.14654 0.14165 0.10158 0.08391 D32 A35 A26 D15 A16 1 0.07445 0.06689 -0.05518 0.05348 -0.05182 RFO step: Lambda0=5.775941790D-07 Lambda=-4.22071072D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229174 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06076 0.00002 0.00000 0.00005 0.00005 2.06081 R2 2.06246 0.00002 0.00000 0.00008 0.00008 2.06253 R3 2.05825 0.00002 0.00000 0.00005 0.00005 2.05830 R4 2.88817 0.00002 0.00000 -0.00006 -0.00006 2.88811 R5 2.87288 0.00001 0.00000 -0.00025 -0.00025 2.87263 R6 2.88441 0.00003 0.00000 0.00011 0.00011 2.88452 R7 2.69148 0.00000 0.00000 0.00027 0.00027 2.69175 R8 2.05543 0.00002 0.00000 0.00003 0.00003 2.05546 R9 2.84823 0.00003 0.00000 -0.00018 -0.00018 2.84805 R10 2.24112 0.00008 0.00000 -0.00053 -0.00053 2.24059 R11 2.06558 0.00002 0.00000 0.00000 0.00000 2.06558 R12 2.05727 0.00003 0.00000 0.00006 0.00006 2.05733 R13 2.91280 -0.00015 0.00000 0.00028 0.00028 2.91307 R14 2.05795 0.00002 0.00000 0.00005 0.00005 2.05800 R15 2.06077 0.00002 0.00000 0.00007 0.00007 2.06085 R16 2.66623 -0.00021 0.00000 -0.00011 -0.00011 2.66612 R17 2.05795 0.00002 0.00000 0.00003 0.00003 2.05798 R18 2.05903 0.00002 0.00000 0.00007 0.00007 2.05910 R19 2.05925 0.00002 0.00000 0.00004 0.00004 2.05929 R20 1.81577 -0.00003 0.00000 -0.00007 -0.00007 1.81570 R21 2.62600 -0.00025 0.00000 -0.00049 -0.00049 2.62552 A1 1.88560 -0.00001 0.00000 -0.00006 -0.00006 1.88554 A2 1.89745 -0.00001 0.00000 -0.00006 -0.00006 1.89739 A3 1.93798 0.00001 0.00000 0.00004 0.00004 1.93802 A4 1.89335 -0.00001 0.00000 -0.00005 -0.00005 1.89330 A5 1.93190 0.00001 0.00000 0.00012 0.00012 1.93202 A6 1.91650 0.00000 0.00000 0.00001 0.00001 1.91652 A7 1.91921 0.00003 0.00000 0.00035 0.00035 1.91955 A8 1.92371 0.00000 0.00000 0.00002 0.00002 1.92372 A9 1.91999 -0.00001 0.00000 0.00002 0.00002 1.92001 A10 1.92944 0.00000 0.00000 0.00064 0.00064 1.93008 A11 1.92606 0.00000 0.00000 -0.00055 -0.00055 1.92551 A12 1.84432 -0.00001 0.00000 -0.00051 -0.00051 1.84381 A13 1.97665 0.00000 0.00000 0.00124 0.00124 1.97789 A14 2.08610 0.00008 0.00000 0.00052 0.00052 2.08662 A15 2.00714 -0.00002 0.00000 0.00087 0.00087 2.00801 A16 1.93314 0.00015 0.00000 0.00034 0.00034 1.93348 A17 1.91819 0.00007 0.00000 0.00000 0.00000 1.91820 A18 1.96078 -0.00038 0.00000 -0.00019 -0.00019 1.96059 A19 1.88944 -0.00005 0.00000 -0.00009 -0.00009 1.88935 A20 1.86851 0.00011 0.00000 -0.00026 -0.00026 1.86825 A21 1.89155 0.00011 0.00000 0.00019 0.00019 1.89175 A22 1.93882 0.00020 0.00000 -0.00001 -0.00001 1.93881 A23 1.93449 0.00009 0.00000 -0.00003 -0.00003 1.93446 A24 1.91381 -0.00057 0.00000 0.00004 0.00004 1.91385 A25 1.91547 -0.00006 0.00000 0.00031 0.00031 1.91577 A26 1.83825 0.00019 0.00000 -0.00008 -0.00008 1.83817 A27 1.92076 0.00015 0.00000 -0.00023 -0.00023 1.92052 A28 1.93522 0.00001 0.00000 0.00014 0.00014 1.93536 A29 1.93111 0.00001 0.00000 0.00010 0.00010 1.93120 A30 1.91040 -0.00001 0.00000 -0.00021 -0.00021 1.91020 A31 1.89928 0.00000 0.00000 -0.00001 -0.00001 1.89927 A32 1.88818 0.00000 0.00000 -0.00006 -0.00006 1.88812 A33 1.89878 0.00000 0.00000 0.00004 0.00004 1.89881 A34 1.88548 -0.00003 0.00000 0.00014 0.00014 1.88562 A35 1.87873 -0.00060 0.00000 -0.00017 -0.00017 1.87856 A36 1.74693 -0.00013 0.00000 -0.00008 -0.00008 1.74685 D1 -1.04393 -0.00001 0.00000 -0.00046 -0.00046 -1.04439 D2 1.08754 0.00002 0.00000 0.00058 0.00058 1.08812 D3 3.11446 -0.00001 0.00000 -0.00002 -0.00002 3.11444 D4 1.05032 0.00000 0.00000 -0.00044 -0.00044 1.04988 D5 -3.10140 0.00002 0.00000 0.00061 0.00061 -3.10079 D6 -1.07448 -0.00001 0.00000 0.00001 0.00001 -1.07447 D7 3.14030 0.00000 0.00000 -0.00041 -0.00041 3.13988 D8 -1.01142 0.00002 0.00000 0.00063 0.00063 -1.01079 D9 1.01550 -0.00001 0.00000 0.00003 0.00003 1.01553 D10 0.92196 -0.00007 0.00000 -0.00643 -0.00643 0.91553 D11 -2.90844 0.00000 0.00000 -0.00241 -0.00241 -2.91085 D12 -1.20610 -0.00008 0.00000 -0.00710 -0.00711 -1.21321 D13 1.24669 -0.00002 0.00000 -0.00309 -0.00309 1.24360 D14 3.04313 -0.00007 0.00000 -0.00653 -0.00653 3.03660 D15 -0.78726 0.00000 0.00000 -0.00251 -0.00251 -0.78977 D16 3.10197 -0.00002 0.00000 0.00164 0.00164 3.10360 D17 -1.07210 -0.00001 0.00000 0.00178 0.00178 -1.07032 D18 1.02021 -0.00001 0.00000 0.00175 0.00175 1.02196 D19 -1.05581 0.00002 0.00000 0.00251 0.00251 -1.05330 D20 1.05331 0.00002 0.00000 0.00266 0.00266 1.05597 D21 -3.13757 0.00002 0.00000 0.00263 0.00263 -3.13494 D22 1.02821 0.00001 0.00000 0.00189 0.00189 1.03010 D23 3.13733 0.00002 0.00000 0.00204 0.00204 3.13937 D24 -1.05355 0.00001 0.00000 0.00201 0.00201 -1.05154 D25 1.06495 -0.00002 0.00000 -0.00227 -0.00227 1.06268 D26 -1.05576 -0.00004 0.00000 -0.00236 -0.00236 -1.05813 D27 3.14118 -0.00004 0.00000 -0.00253 -0.00253 3.13864 D28 -0.51098 0.00001 0.00000 0.00273 0.00273 -0.50826 D29 -2.59798 -0.00006 0.00000 0.00262 0.00262 -2.59536 D30 1.57763 0.00000 0.00000 0.00250 0.00250 1.58013 D31 1.93043 0.00008 0.00000 0.00695 0.00695 1.93738 D32 -0.15656 0.00001 0.00000 0.00684 0.00684 -0.14972 D33 -2.26414 0.00008 0.00000 0.00672 0.00672 -2.25742 D34 2.87102 -0.00010 0.00000 -0.00108 -0.00108 2.86994 D35 -1.27775 0.00003 0.00000 -0.00072 -0.00072 -1.27847 D36 0.84633 -0.00011 0.00000 -0.00100 -0.00100 0.84532 D37 -1.28630 -0.00007 0.00000 -0.00096 -0.00096 -1.28726 D38 0.84811 0.00006 0.00000 -0.00060 -0.00060 0.84751 D39 2.97219 -0.00008 0.00000 -0.00088 -0.00088 2.97131 D40 0.74818 -0.00002 0.00000 -0.00110 -0.00110 0.74708 D41 2.88258 0.00011 0.00000 -0.00074 -0.00074 2.88185 D42 -1.27652 -0.00002 0.00000 -0.00102 -0.00102 -1.27754 D43 -1.18022 0.00020 0.00000 -0.00027 -0.00027 -1.18049 D44 3.01551 0.00015 0.00000 -0.00023 -0.00023 3.01528 D45 0.95207 0.00003 0.00000 -0.00043 -0.00043 0.95164 D46 0.97044 -0.00015 0.00000 -0.00099 -0.00099 0.96945 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.011299 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-1.821555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986795 1.365805 -0.363594 2 1 0 2.308682 1.347155 -1.405375 3 1 0 1.288098 2.195238 -0.240634 4 1 0 2.855429 1.549735 0.267287 5 6 0 1.330332 0.043453 0.031631 6 6 0 0.115849 -0.216029 -0.845011 7 1 0 0.330805 -0.149801 -1.909204 8 1 0 -0.674062 0.858323 -0.621537 9 6 0 -0.863898 -1.293777 -0.457744 10 1 0 -0.364279 -2.089613 0.100644 11 1 0 -1.306872 -1.730462 -1.351240 12 6 0 -1.999865 -0.758909 0.436580 13 1 0 -2.828757 -1.463899 0.480689 14 1 0 -1.636394 -0.553520 1.444058 15 6 0 2.333681 -1.100520 -0.089132 16 1 0 1.888134 -2.042732 0.226655 17 1 0 2.678663 -1.202091 -1.117703 18 1 0 3.192347 -0.899050 0.550881 19 8 0 0.951289 0.078578 1.404234 20 1 0 0.318580 0.792349 1.519994 21 8 0 -2.538571 0.414737 -0.131611 22 8 0 -1.564555 1.402851 -0.059110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 H 1.091446 1.765632 0.000000 4 H 1.089205 1.771376 1.769515 0.000000 5 C 1.528320 2.172969 2.169353 2.156465 0.000000 6 C 2.496878 2.750649 2.748390 3.443898 1.520131 7 H 2.725486 2.531149 3.033108 3.741559 2.191629 8 H 2.721072 3.122518 2.404683 3.704776 2.260141 9 C 3.899833 4.235303 4.105052 4.737577 2.615783 10 H 4.205114 4.606972 4.605081 4.862011 2.725150 11 H 4.627155 4.748357 4.835126 5.541126 3.466115 12 C 4.587827 5.137303 4.471723 5.378883 3.449345 13 H 5.648857 6.152442 5.555006 6.437197 4.446547 14 H 4.480951 5.224506 4.352760 5.097544 3.339580 15 C 2.505677 2.779251 3.460956 2.724538 1.526423 16 H 3.460673 3.785726 4.305670 3.720636 2.168259 17 H 2.764318 2.591968 3.774224 3.085772 2.165720 18 H 2.723819 3.106967 3.718505 2.488069 2.150589 19 O 2.419596 3.368339 2.701719 2.661335 1.424412 20 H 2.580640 3.581355 2.451097 2.928910 1.949286 21 O 4.630042 5.097817 4.222022 5.526534 3.890104 22 O 3.564572 4.100914 2.966220 4.434453 3.199464 6 7 8 9 10 6 C 0.000000 7 H 1.087703 0.000000 8 H 1.352084 1.919415 0.000000 9 C 1.507124 2.200621 2.166657 0.000000 10 H 2.152929 2.878455 3.050875 1.093056 0.000000 11 H 2.138671 2.343459 2.763101 1.088694 1.767891 12 C 2.532477 3.362400 2.343674 1.541533 2.135128 13 H 3.461988 4.173879 3.354151 2.184095 2.570915 14 H 2.902428 3.908609 2.680684 2.182105 2.404708 15 C 2.504487 2.868457 3.628641 3.224552 2.879811 16 H 2.761577 3.251209 3.962373 2.933090 2.256422 17 H 2.759474 2.691882 3.966390 3.604676 3.395815 18 H 3.446719 3.847313 4.405910 4.198364 3.777531 19 O 2.417407 3.378761 2.711737 2.940277 2.851512 20 H 2.578987 3.556289 2.361323 3.108316 3.284290 21 O 2.820062 3.422259 1.978179 2.414522 3.324645 22 O 2.462147 3.070173 1.185670 2.814540 3.696416 11 12 13 14 15 11 H 0.000000 12 C 2.149525 0.000000 13 H 2.396487 1.089045 0.000000 14 H 3.050814 1.090553 1.782862 0.000000 15 C 3.904276 4.378664 5.206487 4.290848 0.000000 16 H 3.577056 4.099855 4.759059 4.015236 1.089036 17 H 4.027184 4.949832 5.740651 5.059939 1.089628 18 H 4.955026 5.195361 6.047948 4.922793 1.089731 19 O 3.995567 3.216683 4.185799 2.664064 2.351897 20 H 4.153391 2.992553 4.009556 2.374669 3.198886 21 O 2.757981 1.410848 1.997096 2.057712 5.102612 22 O 3.399067 2.260179 3.179284 2.468211 4.632927 16 17 18 19 20 16 H 0.000000 17 H 1.771698 0.000000 18 H 1.764682 1.771970 0.000000 19 O 2.600832 3.314227 2.589654 0.000000 20 H 3.489113 4.062663 3.472542 0.960828 0.000000 21 O 5.075750 5.550319 5.919059 3.827656 3.321702 22 O 4.886182 5.090309 5.319676 3.197585 2.532288 21 22 21 O 0.000000 22 O 1.389364 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 1.979684 1.370614 -0.363305 2 1 0 2.301643 1.352269 -1.405069 3 1 0 1.278773 2.198243 -0.240801 4 1 0 2.847810 1.557198 0.267498 5 6 0 1.326745 0.046724 0.032609 6 6 0 0.112979 -0.216466 -0.843921 7 1 0 0.327782 -0.150230 -1.908144 8 1 0 -0.679802 0.855892 -0.621035 9 6 0 -0.863896 -1.296620 -0.456102 10 1 0 -0.362166 -2.090823 0.102720 11 1 0 -1.305682 -1.734962 -1.349375 12 6 0 -2.001308 -0.764311 0.437913 13 1 0 -2.828315 -1.471488 0.482379 14 1 0 -1.638409 -0.557417 1.445289 15 6 0 2.333148 -1.094630 -0.087523 16 1 0 1.890111 -2.037861 0.228755 17 1 0 2.678423 -1.195827 -1.116033 18 1 0 3.191258 -0.890528 0.552401 19 8 0 0.947578 0.081566 1.405186 20 1 0 0.312963 0.793707 1.520552 21 8 0 -2.543132 0.407590 -0.130914 22 8 0 -1.571759 1.398339 -0.058918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7102108 1.1022533 0.9668742 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 514.5419697432 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 = 514.5263874233 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000043 0.000146 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.005130255 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000000412 -0.000000586 -0.000000118 2 1 0.000000154 0.000000336 -0.000002241 3 1 -0.000001857 0.000001746 -0.000001394 4 1 0.000000474 0.000001699 -0.000000247 5 6 -0.000007296 0.000000470 0.000006475 6 6 -0.000007654 0.000013929 0.000002117 7 1 0.000002767 -0.000003215 -0.000001755 8 1 0.000023205 -0.000025685 -0.000013792 9 6 -0.000000176 -0.000000055 0.000001256 10 1 0.000001232 -0.000002056 0.000001469 11 1 0.000000064 -0.000000729 -0.000001004 12 6 0.000004135 0.000001748 0.000001308 13 1 -0.000001355 -0.000000716 0.000000788 14 1 -0.000005561 -0.000000088 -0.000000032 15 6 0.000000382 0.000001602 0.000001446 16 1 -0.000000499 -0.000000299 0.000002163 17 1 0.000000517 -0.000000125 -0.000001457 18 1 0.000001741 0.000001543 0.000000811 19 8 0.000001864 0.000001903 -0.000004833 20 1 0.000000326 0.000001498 -0.000005809 21 8 0.000039394 0.000029824 0.000001414 22 8 -0.000052268 -0.000022745 0.000013434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052268 RMS 0.000010874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053137 RMS 0.000010202 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.19841 0.00145 0.00273 0.00314 0.00407 Eigenvalues --- 0.00854 0.01338 0.02649 0.03399 0.04062 Eigenvalues --- 0.04304 0.04371 0.04426 0.04439 0.04545 Eigenvalues --- 0.04728 0.04912 0.06656 0.07116 0.07302 Eigenvalues --- 0.07497 0.09280 0.10017 0.10426 0.11583 Eigenvalues --- 0.11837 0.12265 0.12492 0.13688 0.14219 Eigenvalues --- 0.14722 0.16388 0.17923 0.18692 0.19786 Eigenvalues --- 0.20011 0.22693 0.24290 0.24789 0.26439 Eigenvalues --- 0.26676 0.28182 0.29430 0.31944 0.32355 Eigenvalues --- 0.32705 0.32954 0.33076 0.33102 0.33231 Eigenvalues --- 0.33482 0.33550 0.33680 0.33810 0.34294 Eigenvalues --- 0.35437 0.49128 0.52469 0.67946 1.48660 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D46 1 -0.94046 0.14271 0.14091 0.10057 0.08373 D32 A35 D15 A26 A16 1 0.07063 0.06680 0.05719 -0.05414 -0.05201 RFO step: Lambda0=1.685301410D-08 Lambda=-2.47380393D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044697 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 0.00001 0.00001 2.06082 R2 2.06253 0.00000 0.00000 0.00001 0.00001 2.06254 R3 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R4 2.88811 0.00000 0.00000 0.00002 0.00002 2.88813 R5 2.87263 0.00000 0.00000 -0.00002 -0.00002 2.87261 R6 2.88452 0.00000 0.00000 0.00001 0.00001 2.88453 R7 2.69175 -0.00001 0.00000 -0.00004 -0.00004 2.69171 R8 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R9 2.84805 0.00001 0.00000 0.00000 0.00000 2.84805 R10 2.24059 0.00004 0.00000 -0.00029 -0.00029 2.24030 R11 2.06558 0.00000 0.00000 0.00001 0.00001 2.06559 R12 2.05733 0.00000 0.00000 0.00001 0.00001 2.05734 R13 2.91307 -0.00001 0.00000 0.00000 0.00000 2.91307 R14 2.05800 0.00000 0.00000 0.00001 0.00001 2.05800 R15 2.06085 0.00000 0.00000 -0.00001 -0.00001 2.06084 R16 2.66612 -0.00002 0.00000 0.00000 0.00000 2.66612 R17 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R18 2.05910 0.00000 0.00000 0.00001 0.00001 2.05911 R19 2.05929 0.00000 0.00000 0.00001 0.00001 2.05930 R20 1.81570 0.00000 0.00000 0.00001 0.00001 1.81571 R21 2.62552 -0.00005 0.00000 -0.00012 -0.00012 2.62539 A1 1.88554 0.00000 0.00000 0.00000 0.00000 1.88554 A2 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A3 1.93802 0.00000 0.00000 0.00002 0.00002 1.93804 A4 1.89330 0.00000 0.00000 -0.00001 -0.00001 1.89329 A5 1.93202 0.00000 0.00000 0.00001 0.00001 1.93203 A6 1.91652 0.00000 0.00000 -0.00001 -0.00001 1.91650 A7 1.91955 0.00000 0.00000 -0.00001 -0.00001 1.91954 A8 1.92372 0.00000 0.00000 -0.00001 -0.00001 1.92371 A9 1.92001 0.00000 0.00000 -0.00001 -0.00001 1.92000 A10 1.93008 0.00000 0.00000 0.00001 0.00001 1.93009 A11 1.92551 0.00000 0.00000 0.00002 0.00002 1.92553 A12 1.84381 0.00000 0.00000 0.00001 0.00001 1.84382 A13 1.97789 0.00000 0.00000 0.00002 0.00002 1.97791 A14 2.08662 0.00001 0.00000 0.00010 0.00010 2.08672 A15 2.00801 0.00000 0.00000 0.00002 0.00002 2.00802 A16 1.93348 0.00001 0.00000 0.00003 0.00003 1.93350 A17 1.91820 0.00000 0.00000 -0.00007 -0.00007 1.91813 A18 1.96059 -0.00002 0.00000 0.00006 0.00006 1.96065 A19 1.88935 0.00000 0.00000 -0.00003 -0.00003 1.88933 A20 1.86825 0.00000 0.00000 0.00004 0.00004 1.86828 A21 1.89175 0.00001 0.00000 -0.00003 -0.00003 1.89172 A22 1.93881 0.00001 0.00000 -0.00002 -0.00002 1.93879 A23 1.93446 0.00001 0.00000 0.00007 0.00007 1.93453 A24 1.91385 -0.00004 0.00000 -0.00002 -0.00002 1.91383 A25 1.91577 -0.00001 0.00000 -0.00002 -0.00002 1.91576 A26 1.83817 0.00002 0.00000 -0.00003 -0.00003 1.83815 A27 1.92052 0.00001 0.00000 0.00000 0.00000 1.92052 A28 1.93536 0.00000 0.00000 -0.00002 -0.00002 1.93534 A29 1.93120 0.00000 0.00000 0.00001 0.00001 1.93121 A30 1.91020 0.00000 0.00000 0.00001 0.00001 1.91021 A31 1.89927 0.00000 0.00000 0.00001 0.00001 1.89928 A32 1.88812 0.00000 0.00000 0.00000 0.00000 1.88811 A33 1.89881 0.00000 0.00000 0.00000 0.00000 1.89881 A34 1.88562 -0.00001 0.00000 -0.00004 -0.00004 1.88558 A35 1.87856 -0.00005 0.00000 0.00003 0.00003 1.87859 A36 1.74685 -0.00002 0.00000 0.00000 0.00000 1.74685 D1 -1.04439 0.00000 0.00000 -0.00013 -0.00013 -1.04452 D2 1.08812 0.00000 0.00000 -0.00013 -0.00013 1.08798 D3 3.11444 0.00000 0.00000 -0.00014 -0.00014 3.11430 D4 1.04988 0.00000 0.00000 -0.00011 -0.00011 1.04977 D5 -3.10079 0.00000 0.00000 -0.00011 -0.00011 -3.10091 D6 -1.07447 0.00000 0.00000 -0.00012 -0.00012 -1.07459 D7 3.13988 0.00000 0.00000 -0.00013 -0.00013 3.13976 D8 -1.01079 0.00000 0.00000 -0.00013 -0.00013 -1.01092 D9 1.01553 0.00000 0.00000 -0.00014 -0.00014 1.01539 D10 0.91553 0.00000 0.00000 -0.00050 -0.00050 0.91503 D11 -2.91085 0.00000 0.00000 -0.00029 -0.00029 -2.91114 D12 -1.21321 0.00000 0.00000 -0.00048 -0.00048 -1.21369 D13 1.24360 0.00000 0.00000 -0.00027 -0.00027 1.24333 D14 3.03660 0.00000 0.00000 -0.00051 -0.00051 3.03610 D15 -0.78977 0.00000 0.00000 -0.00030 -0.00030 -0.79007 D16 3.10360 0.00000 0.00000 -0.00029 -0.00029 3.10332 D17 -1.07032 0.00000 0.00000 -0.00028 -0.00028 -1.07060 D18 1.02196 0.00000 0.00000 -0.00027 -0.00027 1.02169 D19 -1.05330 0.00000 0.00000 -0.00030 -0.00030 -1.05360 D20 1.05597 0.00000 0.00000 -0.00030 -0.00030 1.05567 D21 -3.13494 0.00000 0.00000 -0.00029 -0.00029 -3.13523 D22 1.03010 0.00000 0.00000 -0.00027 -0.00027 1.02983 D23 3.13937 0.00000 0.00000 -0.00027 -0.00027 3.13910 D24 -1.05154 0.00000 0.00000 -0.00026 -0.00026 -1.05180 D25 1.06268 0.00000 0.00000 0.00043 0.00043 1.06311 D26 -1.05813 0.00000 0.00000 0.00044 0.00044 -1.05768 D27 3.13864 0.00000 0.00000 0.00042 0.00042 3.13906 D28 -0.50826 0.00000 0.00000 -0.00055 -0.00055 -0.50880 D29 -2.59536 0.00000 0.00000 -0.00048 -0.00048 -2.59584 D30 1.58013 0.00000 0.00000 -0.00044 -0.00044 1.57969 D31 1.93738 0.00000 0.00000 -0.00033 -0.00033 1.93705 D32 -0.14972 0.00000 0.00000 -0.00027 -0.00027 -0.14999 D33 -2.25742 0.00000 0.00000 -0.00023 -0.00023 -2.25764 D34 2.86994 -0.00001 0.00000 -0.00004 -0.00004 2.86990 D35 -1.27847 0.00000 0.00000 -0.00002 -0.00002 -1.27849 D36 0.84532 -0.00001 0.00000 0.00002 0.00002 0.84534 D37 -1.28726 0.00000 0.00000 0.00006 0.00006 -1.28721 D38 0.84751 0.00000 0.00000 0.00008 0.00008 0.84759 D39 2.97131 -0.00001 0.00000 0.00011 0.00011 2.97142 D40 0.74708 0.00000 0.00000 0.00003 0.00003 0.74710 D41 2.88185 0.00001 0.00000 0.00005 0.00005 2.88190 D42 -1.27754 -0.00001 0.00000 0.00008 0.00008 -1.27746 D43 -1.18049 0.00001 0.00000 0.00007 0.00007 -1.18042 D44 3.01528 0.00001 0.00000 0.00012 0.00012 3.01540 D45 0.95164 0.00000 0.00000 0.00015 0.00015 0.95179 D46 0.96945 -0.00001 0.00000 0.00013 0.00013 0.96958 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-3.942511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5283 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5201 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4244 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5071 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1857 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0887 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5415 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4108 -DE/DX = 0.0 ! ! R17 R(15,16) 1.089 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9608 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3894 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.0332 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7122 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0403 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.478 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6968 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8082 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.9822 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.2212 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.0085 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.5854 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.3236 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.6425 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.3247 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.5544 -DE/DX = 0.0 ! ! A15 A(7,6,9) 115.0504 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.78 -DE/DX = 0.0 ! ! A17 A(6,9,11) 109.9047 -DE/DX = 0.0 ! ! A18 A(6,9,12) 112.3337 -DE/DX = 0.0 ! ! A19 A(10,9,11) 108.252 -DE/DX = 0.0 ! ! A20 A(10,9,12) 107.0426 -DE/DX = 0.0 ! ! A21 A(11,9,12) 108.3892 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.0854 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.8364 -DE/DX = 0.0 ! ! A24 A(9,12,21) 109.6556 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.7657 -DE/DX = 0.0 ! ! A26 A(13,12,21) 105.3196 -DE/DX = 0.0 ! ! A27 A(14,12,21) 110.0379 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.888 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6497 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.4461 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.8204 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.1812 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7939 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.038 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.6335 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.0871 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.8394 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.3445 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 178.4441 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.1537 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.6624 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -61.5628 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.9021 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.914 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 58.1856 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 52.456 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -166.7792 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -69.5118 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 71.2531 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 173.9846 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -45.2505 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 177.8233 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -61.3247 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 58.5541 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -60.3496 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 60.5025 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -179.6187 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 59.0204 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) 179.8724 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -60.2488 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) 60.8869 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) -60.6262 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) 179.831 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -29.1209 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -148.7031 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 90.5348 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 111.0037 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -8.5785 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -129.3406 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 164.4354 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -73.2511 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) 48.4334 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -73.7547 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 48.5588 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 170.2433 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 42.8043 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 165.1178 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -73.1977 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) -67.6372 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) 172.763 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) 54.5249 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) 55.5453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986795 1.365805 -0.363594 2 1 0 2.308682 1.347155 -1.405375 3 1 0 1.288098 2.195238 -0.240634 4 1 0 2.855429 1.549735 0.267287 5 6 0 1.330332 0.043453 0.031631 6 6 0 0.115849 -0.216029 -0.845011 7 1 0 0.330805 -0.149801 -1.909204 8 1 0 -0.674062 0.858323 -0.621537 9 6 0 -0.863898 -1.293777 -0.457744 10 1 0 -0.364279 -2.089613 0.100644 11 1 0 -1.306872 -1.730462 -1.351240 12 6 0 -1.999865 -0.758909 0.436580 13 1 0 -2.828757 -1.463899 0.480689 14 1 0 -1.636394 -0.553520 1.444058 15 6 0 2.333681 -1.100520 -0.089132 16 1 0 1.888134 -2.042732 0.226655 17 1 0 2.678663 -1.202091 -1.117703 18 1 0 3.192347 -0.899050 0.550881 19 8 0 0.951289 0.078578 1.404234 20 1 0 0.318580 0.792349 1.519994 21 8 0 -2.538571 0.414737 -0.131611 22 8 0 -1.564555 1.402851 -0.059110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 H 1.091446 1.765632 0.000000 4 H 1.089205 1.771376 1.769515 0.000000 5 C 1.528320 2.172969 2.169353 2.156465 0.000000 6 C 2.496878 2.750649 2.748390 3.443898 1.520131 7 H 2.725486 2.531149 3.033108 3.741559 2.191629 8 H 2.721072 3.122518 2.404683 3.704776 2.260141 9 C 3.899833 4.235303 4.105052 4.737577 2.615783 10 H 4.205114 4.606972 4.605081 4.862011 2.725150 11 H 4.627155 4.748357 4.835126 5.541126 3.466115 12 C 4.587827 5.137303 4.471723 5.378883 3.449345 13 H 5.648857 6.152442 5.555006 6.437197 4.446547 14 H 4.480951 5.224506 4.352760 5.097544 3.339580 15 C 2.505677 2.779251 3.460956 2.724538 1.526423 16 H 3.460673 3.785726 4.305670 3.720636 2.168259 17 H 2.764318 2.591968 3.774224 3.085772 2.165720 18 H 2.723819 3.106967 3.718505 2.488069 2.150589 19 O 2.419596 3.368339 2.701719 2.661335 1.424412 20 H 2.580640 3.581355 2.451097 2.928910 1.949286 21 O 4.630042 5.097817 4.222022 5.526534 3.890104 22 O 3.564572 4.100914 2.966220 4.434453 3.199464 6 7 8 9 10 6 C 0.000000 7 H 1.087703 0.000000 8 H 1.352084 1.919415 0.000000 9 C 1.507124 2.200621 2.166657 0.000000 10 H 2.152929 2.878455 3.050875 1.093056 0.000000 11 H 2.138671 2.343459 2.763101 1.088694 1.767891 12 C 2.532477 3.362400 2.343674 1.541533 2.135128 13 H 3.461988 4.173879 3.354151 2.184095 2.570915 14 H 2.902428 3.908609 2.680684 2.182105 2.404708 15 C 2.504487 2.868457 3.628641 3.224552 2.879811 16 H 2.761577 3.251209 3.962373 2.933090 2.256422 17 H 2.759474 2.691882 3.966390 3.604676 3.395815 18 H 3.446719 3.847313 4.405910 4.198364 3.777531 19 O 2.417407 3.378761 2.711737 2.940277 2.851512 20 H 2.578987 3.556289 2.361323 3.108316 3.284290 21 O 2.820062 3.422259 1.978179 2.414522 3.324645 22 O 2.462147 3.070173 1.185670 2.814540 3.696416 11 12 13 14 15 11 H 0.000000 12 C 2.149525 0.000000 13 H 2.396487 1.089045 0.000000 14 H 3.050814 1.090553 1.782862 0.000000 15 C 3.904276 4.378664 5.206487 4.290848 0.000000 16 H 3.577056 4.099855 4.759059 4.015236 1.089036 17 H 4.027184 4.949832 5.740651 5.059939 1.089628 18 H 4.955026 5.195361 6.047948 4.922793 1.089731 19 O 3.995567 3.216683 4.185799 2.664064 2.351897 20 H 4.153391 2.992553 4.009556 2.374669 3.198886 21 O 2.757981 1.410848 1.997096 2.057712 5.102612 22 O 3.399067 2.260179 3.179284 2.468211 4.632927 16 17 18 19 20 16 H 0.000000 17 H 1.771698 0.000000 18 H 1.764682 1.771970 0.000000 19 O 2.600832 3.314227 2.589654 0.000000 20 H 3.489113 4.062663 3.472542 0.960828 0.000000 21 O 5.075750 5.550319 5.919059 3.827656 3.321702 22 O 4.886182 5.090309 5.319676 3.197585 2.532288 21 22 21 O 0.000000 22 O 1.389364 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 1.979684 1.370614 -0.363305 2 1 0 2.301643 1.352269 -1.405069 3 1 0 1.278773 2.198243 -0.240801 4 1 0 2.847810 1.557198 0.267498 5 6 0 1.326745 0.046724 0.032609 6 6 0 0.112979 -0.216466 -0.843921 7 1 0 0.327782 -0.150230 -1.908144 8 1 0 -0.679802 0.855892 -0.621035 9 6 0 -0.863896 -1.296620 -0.456102 10 1 0 -0.362166 -2.090823 0.102720 11 1 0 -1.305682 -1.734962 -1.349375 12 6 0 -2.001308 -0.764311 0.437913 13 1 0 -2.828315 -1.471488 0.482379 14 1 0 -1.638409 -0.557417 1.445289 15 6 0 2.333148 -1.094630 -0.087523 16 1 0 1.890111 -2.037861 0.228755 17 1 0 2.678423 -1.195827 -1.116033 18 1 0 3.191258 -0.890528 0.552401 19 8 0 0.947578 0.081566 1.405186 20 1 0 0.312963 0.793707 1.520552 21 8 0 -2.543132 0.407590 -0.130914 22 8 0 -1.571759 1.398339 -0.058918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7102108 1.1022533 0.9668742 ********************************************************************** 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 -- -19.32523 -19.31305 -19.25507 -10.35783 -10.34584 Alpha occ. eigenvalues -- -10.31265 -10.30347 -10.28211 -10.28108 -1.25234 Alpha occ. eigenvalues -- -1.13568 -0.99627 -0.92505 -0.87442 -0.80155 Alpha occ. eigenvalues -- -0.77692 -0.71952 -0.67747 -0.63456 -0.60026 Alpha occ. eigenvalues -- -0.58017 -0.56846 -0.55499 -0.53843 -0.51876 Alpha occ. eigenvalues -- -0.50145 -0.48907 -0.47826 -0.47136 -0.45883 Alpha occ. eigenvalues -- -0.45224 -0.43904 -0.43347 -0.41114 -0.36874 Alpha occ. eigenvalues -- -0.35750 -0.30407 Alpha virt. eigenvalues -- 0.02735 0.03371 0.03791 0.04066 0.05271 Alpha virt. eigenvalues -- 0.05357 0.05630 0.06050 0.06470 0.07513 Alpha virt. eigenvalues -- 0.07820 0.08238 0.08487 0.10219 0.10642 Alpha virt. eigenvalues -- 0.11036 0.11324 0.11643 0.11809 0.12280 Alpha virt. eigenvalues -- 0.12685 0.13399 0.13771 0.14117 0.14290 Alpha virt. eigenvalues -- 0.14404 0.14836 0.15204 0.15379 0.16401 Alpha virt. eigenvalues -- 0.17059 0.17351 0.17829 0.18437 0.18758 Alpha virt. eigenvalues -- 0.19938 0.20431 0.20557 0.21506 0.21920 Alpha virt. eigenvalues -- 0.22625 0.22780 0.22900 0.23410 0.23995 Alpha virt. eigenvalues -- 0.24691 0.25086 0.25423 0.25768 0.26201 Alpha virt. eigenvalues -- 0.27075 0.27354 0.27655 0.27967 0.28327 Alpha virt. eigenvalues -- 0.28687 0.29760 0.30332 0.30700 0.31365 Alpha virt. eigenvalues -- 0.31757 0.32231 0.32323 0.33230 0.33704 Alpha virt. eigenvalues -- 0.33924 0.34399 0.35287 0.35414 0.35780 Alpha virt. eigenvalues -- 0.36475 0.37269 0.37813 0.37900 0.38340 Alpha virt. eigenvalues -- 0.38728 0.39024 0.39444 0.39854 0.40324 Alpha virt. eigenvalues -- 0.41003 0.41450 0.41566 0.41925 0.42097 Alpha virt. eigenvalues -- 0.42813 0.43614 0.43786 0.44098 0.44518 Alpha virt. eigenvalues -- 0.44739 0.44829 0.45989 0.46331 0.46400 Alpha virt. eigenvalues -- 0.46777 0.47626 0.47933 0.48420 0.49375 Alpha virt. eigenvalues -- 0.50285 0.50383 0.50999 0.51353 0.52496 Alpha virt. eigenvalues -- 0.53026 0.53443 0.53764 0.54113 0.54443 Alpha virt. eigenvalues -- 0.54948 0.55375 0.55456 0.55734 0.56281 Alpha virt. eigenvalues -- 0.56683 0.57576 0.57780 0.58531 0.58955 Alpha virt. eigenvalues -- 0.59640 0.60435 0.60886 0.61301 0.61420 Alpha virt. eigenvalues -- 0.62836 0.63425 0.63673 0.64435 0.65056 Alpha virt. eigenvalues -- 0.65371 0.65986 0.66637 0.67383 0.67977 Alpha virt. eigenvalues -- 0.68676 0.69473 0.69651 0.71797 0.71954 Alpha virt. eigenvalues -- 0.72515 0.73214 0.73457 0.74441 0.74979 Alpha virt. eigenvalues -- 0.75767 0.76359 0.76807 0.77810 0.78156 Alpha virt. eigenvalues -- 0.79227 0.79614 0.80143 0.81282 0.81570 Alpha virt. eigenvalues -- 0.81780 0.82434 0.83145 0.83555 0.84407 Alpha virt. eigenvalues -- 0.85029 0.85297 0.86372 0.87042 0.87292 Alpha virt. eigenvalues -- 0.87760 0.88803 0.89222 0.90014 0.90204 Alpha virt. eigenvalues -- 0.91471 0.91586 0.92234 0.92856 0.92895 Alpha virt. eigenvalues -- 0.93304 0.93921 0.95167 0.95569 0.95812 Alpha virt. eigenvalues -- 0.96388 0.97243 0.97968 0.98532 0.99372 Alpha virt. eigenvalues -- 0.99914 1.00451 1.01006 1.01628 1.02462 Alpha virt. eigenvalues -- 1.02870 1.03300 1.03789 1.04192 1.05183 Alpha virt. eigenvalues -- 1.05258 1.05990 1.06577 1.07869 1.08506 Alpha virt. eigenvalues -- 1.09272 1.09648 1.10816 1.11293 1.12022 Alpha virt. eigenvalues -- 1.12443 1.13697 1.14030 1.14550 1.15257 Alpha virt. eigenvalues -- 1.15692 1.16906 1.17145 1.17971 1.18197 Alpha virt. eigenvalues -- 1.18999 1.19842 1.20519 1.21259 1.21813 Alpha virt. eigenvalues -- 1.21962 1.23541 1.24349 1.25709 1.26027 Alpha virt. eigenvalues -- 1.27153 1.27769 1.28287 1.28666 1.29532 Alpha virt. eigenvalues -- 1.30769 1.31085 1.31776 1.32353 1.33335 Alpha virt. eigenvalues -- 1.33855 1.34129 1.34989 1.36055 1.36622 Alpha virt. eigenvalues -- 1.37082 1.37359 1.38020 1.38838 1.39654 Alpha virt. eigenvalues -- 1.40703 1.41544 1.42454 1.43043 1.43116 Alpha virt. eigenvalues -- 1.44212 1.44884 1.45523 1.46650 1.47160 Alpha virt. eigenvalues -- 1.47961 1.48335 1.48767 1.50042 1.50189 Alpha virt. eigenvalues -- 1.51709 1.51880 1.52648 1.53571 1.53892 Alpha virt. eigenvalues -- 1.54489 1.55356 1.55772 1.56836 1.57955 Alpha virt. eigenvalues -- 1.58243 1.58729 1.59991 1.61196 1.61722 Alpha virt. eigenvalues -- 1.62606 1.62786 1.63479 1.63701 1.64532 Alpha virt. eigenvalues -- 1.64795 1.65008 1.65844 1.66898 1.67471 Alpha virt. eigenvalues -- 1.68267 1.69330 1.69588 1.69961 1.70450 Alpha virt. eigenvalues -- 1.71484 1.72053 1.72639 1.73867 1.74143 Alpha virt. eigenvalues -- 1.75307 1.75614 1.76200 1.77250 1.78025 Alpha virt. eigenvalues -- 1.78185 1.79363 1.79648 1.80129 1.80979 Alpha virt. eigenvalues -- 1.82564 1.82917 1.83527 1.84363 1.85310 Alpha virt. eigenvalues -- 1.85472 1.87148 1.88140 1.88882 1.89396 Alpha virt. eigenvalues -- 1.90196 1.91858 1.92311 1.93039 1.94165 Alpha virt. eigenvalues -- 1.95732 1.96692 1.97251 1.98233 1.99241 Alpha virt. eigenvalues -- 2.00898 2.01291 2.01956 2.02753 2.03923 Alpha virt. eigenvalues -- 2.04927 2.05110 2.06483 2.06697 2.08417 Alpha virt. eigenvalues -- 2.09684 2.09713 2.10476 2.11565 2.12750 Alpha virt. eigenvalues -- 2.13220 2.13753 2.15482 2.16339 2.17770 Alpha virt. eigenvalues -- 2.19215 2.20165 2.21005 2.22363 2.22723 Alpha virt. eigenvalues -- 2.23664 2.24395 2.24990 2.26033 2.27231 Alpha virt. eigenvalues -- 2.28502 2.29581 2.30326 2.30643 2.33744 Alpha virt. eigenvalues -- 2.34097 2.34365 2.37292 2.37998 2.39199 Alpha virt. eigenvalues -- 2.40161 2.41853 2.43019 2.43641 2.45456 Alpha virt. eigenvalues -- 2.46280 2.47856 2.48510 2.49509 2.51755 Alpha virt. eigenvalues -- 2.53799 2.55352 2.56923 2.59057 2.59587 Alpha virt. eigenvalues -- 2.61146 2.62678 2.64947 2.65284 2.66906 Alpha virt. eigenvalues -- 2.69537 2.71851 2.73053 2.74165 2.76044 Alpha virt. eigenvalues -- 2.79275 2.82542 2.83865 2.85602 2.87420 Alpha virt. eigenvalues -- 2.89002 2.89938 2.91260 2.93007 2.94078 Alpha virt. eigenvalues -- 2.94943 2.98166 2.98265 3.01436 3.03026 Alpha virt. eigenvalues -- 3.04968 3.05266 3.06969 3.09120 3.10057 Alpha virt. eigenvalues -- 3.13173 3.17278 3.18788 3.19434 3.22023 Alpha virt. eigenvalues -- 3.22423 3.26058 3.27283 3.28162 3.30379 Alpha virt. eigenvalues -- 3.31339 3.32607 3.34125 3.35727 3.38071 Alpha virt. eigenvalues -- 3.39457 3.40048 3.43164 3.43584 3.44736 Alpha virt. eigenvalues -- 3.46099 3.47975 3.48268 3.49282 3.49941 Alpha virt. eigenvalues -- 3.51086 3.52384 3.52805 3.54137 3.54694 Alpha virt. eigenvalues -- 3.55350 3.56955 3.57621 3.58206 3.59752 Alpha virt. eigenvalues -- 3.61385 3.61583 3.62537 3.63527 3.65008 Alpha virt. eigenvalues -- 3.67791 3.68418 3.69022 3.69116 3.70620 Alpha virt. eigenvalues -- 3.71883 3.72813 3.73250 3.73853 3.75344 Alpha virt. eigenvalues -- 3.76759 3.77991 3.78414 3.79561 3.81252 Alpha virt. eigenvalues -- 3.82857 3.83978 3.84518 3.84923 3.86505 Alpha virt. eigenvalues -- 3.88082 3.88665 3.89364 3.90403 3.92070 Alpha virt. eigenvalues -- 3.92954 3.94589 3.95347 3.97427 3.98385 Alpha virt. eigenvalues -- 4.00053 4.00957 4.02532 4.03925 4.04714 Alpha virt. eigenvalues -- 4.05853 4.06645 4.07065 4.07861 4.10009 Alpha virt. eigenvalues -- 4.10782 4.11497 4.13496 4.14173 4.15368 Alpha virt. eigenvalues -- 4.16723 4.17343 4.18769 4.20059 4.21128 Alpha virt. eigenvalues -- 4.22274 4.24148 4.25303 4.25578 4.26345 Alpha virt. eigenvalues -- 4.28276 4.29918 4.31373 4.32169 4.34023 Alpha virt. eigenvalues -- 4.35567 4.36940 4.38135 4.41015 4.41834 Alpha virt. eigenvalues -- 4.43398 4.43759 4.45301 4.46036 4.48800 Alpha virt. eigenvalues -- 4.50206 4.51506 4.52630 4.53103 4.54355 Alpha virt. eigenvalues -- 4.56770 4.57546 4.58696 4.59494 4.61525 Alpha virt. eigenvalues -- 4.63417 4.64761 4.66767 4.67519 4.68558 Alpha virt. eigenvalues -- 4.70010 4.71484 4.72700 4.73148 4.75833 Alpha virt. eigenvalues -- 4.76630 4.77149 4.78842 4.79853 4.81649 Alpha virt. eigenvalues -- 4.83188 4.85257 4.86751 4.88663 4.89475 Alpha virt. eigenvalues -- 4.90329 4.91176 4.94202 4.94714 4.96940 Alpha virt. eigenvalues -- 4.98492 4.98928 5.01417 5.02017 5.04060 Alpha virt. eigenvalues -- 5.05693 5.06643 5.07240 5.08276 5.10259 Alpha virt. eigenvalues -- 5.12803 5.13527 5.14075 5.14511 5.15588 Alpha virt. eigenvalues -- 5.17680 5.19436 5.20840 5.21418 5.22410 Alpha virt. eigenvalues -- 5.24376 5.25505 5.26976 5.29409 5.32094 Alpha virt. eigenvalues -- 5.32692 5.34061 5.34273 5.34900 5.37872 Alpha virt. eigenvalues -- 5.39999 5.41939 5.42853 5.43833 5.44919 Alpha virt. eigenvalues -- 5.44972 5.46801 5.49878 5.53516 5.54907 Alpha virt. eigenvalues -- 5.56481 5.58082 5.58863 5.60461 5.63961 Alpha virt. eigenvalues -- 5.67113 5.69038 5.72521 5.74796 5.78845 Alpha virt. eigenvalues -- 5.82130 5.84399 5.85210 5.87276 5.88636 Alpha virt. eigenvalues -- 5.90980 5.95500 5.97861 5.99835 6.01484 Alpha virt. eigenvalues -- 6.04490 6.04871 6.07933 6.11008 6.13449 Alpha virt. eigenvalues -- 6.16418 6.18108 6.26895 6.35397 6.39572 Alpha virt. eigenvalues -- 6.43714 6.50752 6.54809 6.57007 6.58356 Alpha virt. eigenvalues -- 6.58741 6.60301 6.61699 6.65068 6.68173 Alpha virt. eigenvalues -- 6.68597 6.70593 6.73262 6.76237 6.79404 Alpha virt. eigenvalues -- 6.80079 6.85326 6.92329 6.99740 7.01461 Alpha virt. eigenvalues -- 7.04322 7.06546 7.09770 7.11139 7.12629 Alpha virt. eigenvalues -- 7.18362 7.22022 7.23190 7.33057 7.33838 Alpha virt. eigenvalues -- 7.37674 7.40423 7.50533 7.56337 7.58097 Alpha virt. eigenvalues -- 7.69089 7.79297 7.98957 8.00306 8.07256 Alpha virt. eigenvalues -- 8.34372 8.44904 14.32649 14.86975 16.94622 Alpha virt. eigenvalues -- 17.48988 17.65939 18.12350 18.23497 18.73961 Alpha virt. eigenvalues -- 19.38696 Beta occ. eigenvalues -- -19.32307 -19.30256 -19.25503 -10.35811 -10.34533 Beta occ. eigenvalues -- -10.30539 -10.30355 -10.28156 -10.28092 -1.23929 Beta occ. eigenvalues -- -1.13525 -0.97766 -0.91548 -0.87061 -0.79999 Beta occ. eigenvalues -- -0.76493 -0.71283 -0.67216 -0.61998 -0.59526 Beta occ. eigenvalues -- -0.57348 -0.56431 -0.54675 -0.53393 -0.51471 Beta occ. eigenvalues -- -0.48928 -0.48175 -0.47496 -0.46086 -0.45307 Beta occ. eigenvalues -- -0.44660 -0.43674 -0.41902 -0.39689 -0.36618 Beta occ. eigenvalues -- -0.34076 Beta virt. eigenvalues -- -0.04602 0.02831 0.03462 0.03884 0.04176 Beta virt. eigenvalues -- 0.05376 0.05415 0.05790 0.06122 0.06585 Beta virt. eigenvalues -- 0.07591 0.07919 0.08336 0.08579 0.10322 Beta virt. eigenvalues -- 0.10769 0.11198 0.11529 0.11852 0.11916 Beta virt. eigenvalues -- 0.12352 0.12783 0.13451 0.13850 0.14255 Beta virt. eigenvalues -- 0.14360 0.14505 0.14982 0.15342 0.15589 Beta virt. eigenvalues -- 0.16536 0.17112 0.17440 0.17946 0.18530 Beta virt. eigenvalues -- 0.18885 0.20150 0.20545 0.20685 0.21793 Beta virt. eigenvalues -- 0.22096 0.22846 0.22933 0.23059 0.23559 Beta virt. eigenvalues -- 0.24173 0.24760 0.25241 0.25593 0.26025 Beta virt. eigenvalues -- 0.26366 0.27205 0.27487 0.27757 0.28117 Beta virt. eigenvalues -- 0.28476 0.28871 0.29862 0.30493 0.30861 Beta virt. eigenvalues -- 0.31559 0.31905 0.32353 0.32472 0.33277 Beta virt. eigenvalues -- 0.33788 0.34224 0.34505 0.35331 0.35559 Beta virt. eigenvalues -- 0.36009 0.36574 0.37342 0.38006 0.38150 Beta virt. eigenvalues -- 0.38462 0.38898 0.39127 0.39622 0.39986 Beta virt. eigenvalues -- 0.40416 0.41095 0.41556 0.41683 0.42042 Beta virt. eigenvalues -- 0.42210 0.42957 0.43717 0.43950 0.44241 Beta virt. eigenvalues -- 0.44691 0.44834 0.45014 0.46285 0.46404 Beta virt. eigenvalues -- 0.46595 0.47099 0.47720 0.48061 0.48614 Beta virt. eigenvalues -- 0.49457 0.50369 0.50564 0.51115 0.51523 Beta virt. eigenvalues -- 0.52585 0.53068 0.53505 0.53825 0.54226 Beta virt. eigenvalues -- 0.54563 0.55129 0.55473 0.55594 0.55864 Beta virt. eigenvalues -- 0.56347 0.56783 0.57751 0.57902 0.58605 Beta virt. eigenvalues -- 0.59080 0.59850 0.60531 0.60969 0.61426 Beta virt. eigenvalues -- 0.61495 0.63033 0.63512 0.63849 0.64509 Beta virt. eigenvalues -- 0.65166 0.65583 0.66086 0.66735 0.67499 Beta virt. eigenvalues -- 0.68067 0.68750 0.69557 0.69729 0.71963 Beta virt. eigenvalues -- 0.72045 0.72642 0.73275 0.73528 0.74531 Beta virt. eigenvalues -- 0.75060 0.75855 0.76447 0.76872 0.77847 Beta virt. eigenvalues -- 0.78250 0.79279 0.79668 0.80327 0.81373 Beta virt. eigenvalues -- 0.81613 0.81925 0.82538 0.83224 0.83634 Beta virt. eigenvalues -- 0.84502 0.85062 0.85380 0.86460 0.87135 Beta virt. eigenvalues -- 0.87392 0.87857 0.88845 0.89299 0.90129 Beta virt. eigenvalues -- 0.90311 0.91554 0.91639 0.92320 0.92906 Beta virt. eigenvalues -- 0.92992 0.93415 0.94013 0.95231 0.95684 Beta virt. eigenvalues -- 0.95919 0.96569 0.97400 0.98091 0.98724 Beta virt. eigenvalues -- 0.99589 0.99997 1.00559 1.01033 1.01683 Beta virt. eigenvalues -- 1.02550 1.02979 1.03450 1.03929 1.04274 Beta virt. eigenvalues -- 1.05219 1.05331 1.06075 1.06654 1.07935 Beta virt. eigenvalues -- 1.08649 1.09327 1.09721 1.10896 1.11344 Beta virt. eigenvalues -- 1.12140 1.12477 1.13728 1.14083 1.14718 Beta virt. eigenvalues -- 1.15536 1.15757 1.16983 1.17179 1.18109 Beta virt. eigenvalues -- 1.18217 1.19057 1.19901 1.20572 1.21343 Beta virt. eigenvalues -- 1.21878 1.22018 1.23585 1.24381 1.25795 Beta virt. eigenvalues -- 1.26076 1.27324 1.27820 1.28329 1.28761 Beta virt. eigenvalues -- 1.29633 1.30872 1.31186 1.31815 1.32448 Beta virt. eigenvalues -- 1.33432 1.34040 1.34161 1.35141 1.36109 Beta virt. eigenvalues -- 1.36691 1.37166 1.37403 1.38148 1.38894 Beta virt. eigenvalues -- 1.39765 1.40841 1.41686 1.42528 1.43140 Beta virt. eigenvalues -- 1.43235 1.44261 1.44914 1.45628 1.46732 Beta virt. eigenvalues -- 1.47267 1.48059 1.48390 1.48806 1.50169 Beta virt. eigenvalues -- 1.50284 1.51809 1.52011 1.52730 1.53624 Beta virt. eigenvalues -- 1.54016 1.54642 1.55442 1.55891 1.56927 Beta virt. eigenvalues -- 1.57995 1.58282 1.58821 1.60127 1.61301 Beta virt. eigenvalues -- 1.61832 1.62687 1.62980 1.63530 1.63764 Beta virt. eigenvalues -- 1.64716 1.64849 1.65069 1.65994 1.67140 Beta virt. eigenvalues -- 1.67618 1.68443 1.69451 1.69699 1.70039 Beta virt. eigenvalues -- 1.70550 1.71682 1.72203 1.72788 1.73957 Beta virt. eigenvalues -- 1.74331 1.75471 1.75728 1.76403 1.77322 Beta virt. eigenvalues -- 1.78177 1.78387 1.79481 1.79819 1.80269 Beta virt. eigenvalues -- 1.81236 1.82738 1.83029 1.83754 1.84542 Beta virt. eigenvalues -- 1.85391 1.85604 1.87246 1.88293 1.88923 Beta virt. eigenvalues -- 1.89537 1.90391 1.91985 1.92436 1.93215 Beta virt. eigenvalues -- 1.94371 1.95987 1.96858 1.97541 1.98419 Beta virt. eigenvalues -- 1.99469 2.00997 2.01380 2.02095 2.02902 Beta virt. eigenvalues -- 2.04095 2.05048 2.05285 2.06584 2.06906 Beta virt. eigenvalues -- 2.08515 2.09778 2.09874 2.10640 2.11740 Beta virt. eigenvalues -- 2.13027 2.13487 2.13918 2.15607 2.16440 Beta virt. eigenvalues -- 2.17865 2.19413 2.20287 2.21276 2.22505 Beta virt. eigenvalues -- 2.22947 2.23933 2.24597 2.25347 2.26255 Beta virt. eigenvalues -- 2.27412 2.28696 2.29774 2.30455 2.30942 Beta virt. eigenvalues -- 2.33995 2.34385 2.34530 2.37537 2.38292 Beta virt. eigenvalues -- 2.39514 2.40385 2.42029 2.43263 2.43808 Beta virt. eigenvalues -- 2.45698 2.46521 2.48050 2.48711 2.49844 Beta virt. eigenvalues -- 2.52132 2.53986 2.55673 2.57300 2.59316 Beta virt. eigenvalues -- 2.59958 2.61408 2.62894 2.65349 2.65521 Beta virt. eigenvalues -- 2.67109 2.69761 2.72158 2.73375 2.74411 Beta virt. eigenvalues -- 2.76231 2.79524 2.82757 2.84086 2.85869 Beta virt. eigenvalues -- 2.87672 2.89233 2.90121 2.91527 2.93180 Beta virt. eigenvalues -- 2.94322 2.95222 2.98519 2.98694 3.01683 Beta virt. eigenvalues -- 3.03435 3.05277 3.05447 3.07157 3.09358 Beta virt. eigenvalues -- 3.10231 3.13568 3.17581 3.19048 3.19688 Beta virt. eigenvalues -- 3.22302 3.22915 3.26379 3.27642 3.28435 Beta virt. eigenvalues -- 3.30539 3.31709 3.32854 3.34351 3.36051 Beta virt. eigenvalues -- 3.38227 3.39710 3.40214 3.43231 3.43789 Beta virt. eigenvalues -- 3.44952 3.46318 3.48209 3.48746 3.49509 Beta virt. eigenvalues -- 3.50257 3.51376 3.52571 3.52887 3.54273 Beta virt. eigenvalues -- 3.54988 3.55552 3.57171 3.57923 3.58464 Beta virt. eigenvalues -- 3.60158 3.61590 3.61944 3.62825 3.63914 Beta virt. eigenvalues -- 3.65192 3.67924 3.68556 3.69208 3.69582 Beta virt. eigenvalues -- 3.70809 3.72054 3.73076 3.73484 3.74145 Beta virt. eigenvalues -- 3.75681 3.77152 3.78315 3.78579 3.79698 Beta virt. eigenvalues -- 3.81499 3.83125 3.84169 3.84892 3.85167 Beta virt. eigenvalues -- 3.86728 3.88234 3.88915 3.89674 3.90784 Beta virt. eigenvalues -- 3.92278 3.93169 3.94883 3.95491 3.97697 Beta virt. eigenvalues -- 3.98717 4.00438 4.01341 4.02892 4.04632 Beta virt. eigenvalues -- 4.04908 4.05991 4.06883 4.07246 4.07982 Beta virt. eigenvalues -- 4.10348 4.10986 4.12110 4.13614 4.14438 Beta virt. eigenvalues -- 4.15727 4.16961 4.17597 4.19079 4.20345 Beta virt. eigenvalues -- 4.21386 4.22549 4.24437 4.25549 4.26143 Beta virt. eigenvalues -- 4.26505 4.28442 4.30461 4.31541 4.32346 Beta virt. eigenvalues -- 4.34298 4.35739 4.37500 4.38297 4.41202 Beta virt. eigenvalues -- 4.42005 4.43579 4.43986 4.45460 4.46268 Beta virt. eigenvalues -- 4.48904 4.50498 4.51686 4.52813 4.53255 Beta virt. eigenvalues -- 4.54592 4.56972 4.57644 4.58924 4.59727 Beta virt. eigenvalues -- 4.61681 4.63655 4.64851 4.66994 4.67799 Beta virt. eigenvalues -- 4.68734 4.70146 4.71648 4.73175 4.73578 Beta virt. eigenvalues -- 4.76149 4.76800 4.77401 4.79117 4.79937 Beta virt. eigenvalues -- 4.81789 4.83420 4.85477 4.87024 4.88770 Beta virt. eigenvalues -- 4.89600 4.90479 4.91419 4.94395 4.94863 Beta virt. eigenvalues -- 4.97113 4.98937 4.99102 5.01512 5.02308 Beta virt. eigenvalues -- 5.04263 5.05854 5.06785 5.07495 5.08518 Beta virt. eigenvalues -- 5.10565 5.13035 5.13659 5.14188 5.14738 Beta virt. eigenvalues -- 5.15729 5.17873 5.19748 5.20981 5.21666 Beta virt. eigenvalues -- 5.22575 5.24517 5.25719 5.27133 5.29682 Beta virt. eigenvalues -- 5.32213 5.32884 5.34230 5.34377 5.35100 Beta virt. eigenvalues -- 5.38041 5.40202 5.42182 5.42989 5.44034 Beta virt. eigenvalues -- 5.45062 5.45214 5.46935 5.50119 5.53815 Beta virt. eigenvalues -- 5.55181 5.56628 5.58442 5.58967 5.60674 Beta virt. eigenvalues -- 5.64238 5.67404 5.69439 5.72912 5.75078 Beta virt. eigenvalues -- 5.79789 5.82324 5.84861 5.85606 5.87443 Beta virt. eigenvalues -- 5.88836 5.91072 5.95582 5.98058 6.00038 Beta virt. eigenvalues -- 6.01720 6.04701 6.05089 6.08224 6.11083 Beta virt. eigenvalues -- 6.13632 6.16646 6.18537 6.27572 6.35883 Beta virt. eigenvalues -- 6.40658 6.44725 6.50946 6.55555 6.57426 Beta virt. eigenvalues -- 6.58497 6.58975 6.60613 6.62130 6.65483 Beta virt. eigenvalues -- 6.68314 6.69157 6.71264 6.74197 6.76320 Beta virt. eigenvalues -- 6.79675 6.80732 6.85595 6.94074 7.00266 Beta virt. eigenvalues -- 7.02211 7.05539 7.07115 7.10255 7.12346 Beta virt. eigenvalues -- 7.13131 7.19569 7.22207 7.25059 7.34331 Beta virt. eigenvalues -- 7.34617 7.38024 7.41132 7.52332 7.56680 Beta virt. eigenvalues -- 7.59978 7.69172 7.80403 7.98991 8.02173 Beta virt. eigenvalues -- 8.09283 8.34394 8.45406 14.33894 14.87386 Beta virt. eigenvalues -- 16.94651 17.49064 17.66137 18.12722 18.23565 Beta virt. eigenvalues -- 18.74079 19.39161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.892559 0.432608 0.437300 0.456991 -0.427974 0.138025 2 H 0.432608 0.359083 0.009314 0.000781 0.002712 -0.014607 3 H 0.437300 0.009314 0.369209 -0.010311 -0.086662 -0.030522 4 H 0.456991 0.000781 -0.010311 0.402737 -0.007632 0.000510 5 C -0.427974 0.002712 -0.086662 -0.007632 5.862242 -0.025752 6 C 0.138025 -0.014607 -0.030522 0.000510 -0.025752 7.204534 7 H 0.015997 -0.018855 -0.002081 0.000654 -0.138231 0.342708 8 H -0.132803 0.004132 -0.034356 -0.000524 0.036804 -0.133876 9 C -0.011095 0.009531 0.004031 -0.004589 0.107131 -0.415967 10 H -0.001001 0.001158 -0.001384 -0.000791 -0.022118 0.044423 11 H -0.003864 0.000599 0.000780 -0.000152 -0.006973 -0.185273 12 C 0.007312 0.001495 0.003095 0.000982 -0.022262 0.111370 13 H 0.002749 0.000200 0.000182 0.000124 -0.001358 0.026868 14 H -0.005877 -0.000020 -0.000100 0.000087 0.003555 -0.038967 15 C -0.163078 -0.045646 0.019511 -0.035131 -0.958285 -0.134831 16 H 0.017565 -0.001544 0.004018 -0.001231 -0.102259 -0.052379 17 H -0.054998 -0.007138 -0.002152 -0.003934 -0.099894 -0.028696 18 H -0.025889 -0.003807 0.000519 -0.013022 -0.085214 0.005131 19 O 0.022041 0.003491 -0.002831 -0.026176 -0.641812 0.082559 20 H 0.025692 -0.002641 0.011594 0.010905 0.044701 -0.005419 21 O 0.003507 0.000006 -0.000945 0.000110 -0.014179 0.057183 22 O -0.007375 0.001915 0.006588 0.000140 0.028157 -0.269333 7 8 9 10 11 12 1 C 0.015997 -0.132803 -0.011095 -0.001001 -0.003864 0.007312 2 H -0.018855 0.004132 0.009531 0.001158 0.000599 0.001495 3 H -0.002081 -0.034356 0.004031 -0.001384 0.000780 0.003095 4 H 0.000654 -0.000524 -0.004589 -0.000791 -0.000152 0.000982 5 C -0.138231 0.036804 0.107131 -0.022118 -0.006973 -0.022262 6 C 0.342708 -0.133876 -0.415967 0.044423 -0.185273 0.111370 7 H 1.062337 -0.336372 -0.265971 -0.008555 -0.097285 0.005283 8 H -0.336372 0.999699 0.085468 0.001244 0.043404 -0.070094 9 C -0.265971 0.085468 6.317704 0.348626 0.583122 -0.097870 10 H -0.008555 0.001244 0.348626 0.382855 -0.053853 -0.014010 11 H -0.097285 0.043404 0.583122 -0.053853 0.663731 -0.041722 12 C 0.005283 -0.070094 -0.097870 -0.014010 -0.041722 5.594636 13 H 0.007876 -0.011471 -0.095114 0.001590 -0.040070 0.457549 14 H -0.014685 0.037295 0.039946 -0.024942 0.039763 0.261540 15 C 0.012104 0.030731 -0.105580 -0.013479 0.001180 0.006238 16 H 0.006126 -0.001845 -0.015385 -0.001722 -0.005772 0.002679 17 H 0.003710 0.008027 -0.000889 -0.001388 -0.000993 -0.000929 18 H 0.000039 0.001233 0.000543 0.000374 0.000063 -0.000839 19 O 0.023082 0.015638 0.060620 0.029731 -0.006250 -0.042140 20 H 0.004075 -0.047540 -0.011729 -0.003001 0.002214 0.030684 21 O 0.028039 0.007895 0.069302 0.003853 -0.039810 -0.126306 22 O -0.056837 -0.031767 0.023071 0.002589 0.012675 0.005168 13 14 15 16 17 18 1 C 0.002749 -0.005877 -0.163078 0.017565 -0.054998 -0.025889 2 H 0.000200 -0.000020 -0.045646 -0.001544 -0.007138 -0.003807 3 H 0.000182 -0.000100 0.019511 0.004018 -0.002152 0.000519 4 H 0.000124 0.000087 -0.035131 -0.001231 -0.003934 -0.013022 5 C -0.001358 0.003555 -0.958285 -0.102259 -0.099894 -0.085214 6 C 0.026868 -0.038967 -0.134831 -0.052379 -0.028696 0.005131 7 H 0.007876 -0.014685 0.012104 0.006126 0.003710 0.000039 8 H -0.011471 0.037295 0.030731 -0.001845 0.008027 0.001233 9 C -0.095114 0.039946 -0.105580 -0.015385 -0.000889 0.000543 10 H 0.001590 -0.024942 -0.013479 -0.001722 -0.001388 0.000374 11 H -0.040070 0.039763 0.001180 -0.005772 -0.000993 0.000063 12 C 0.457549 0.261540 0.006238 0.002679 -0.000929 -0.000839 13 H 0.490190 -0.075143 0.000594 0.001217 -0.000071 -0.000094 14 H -0.075143 0.467961 0.010255 0.001301 0.000079 -0.000123 15 C 0.000594 0.010255 7.345262 0.481918 0.511198 0.482856 16 H 0.001217 0.001301 0.481918 0.403906 -0.002258 0.009627 17 H -0.000071 0.000079 0.511198 -0.002258 0.381195 0.018215 18 H -0.000094 -0.000123 0.482856 0.009627 0.018215 0.349262 19 O -0.002756 -0.021266 -0.001603 0.003506 0.006143 0.018619 20 H 0.002557 -0.002864 -0.032851 -0.005900 -0.000082 -0.004557 21 O -0.016857 0.014417 -0.004821 -0.000314 -0.000153 -0.000209 22 O -0.003948 -0.002552 -0.004420 -0.000497 -0.000077 0.000138 19 20 21 22 1 C 0.022041 0.025692 0.003507 -0.007375 2 H 0.003491 -0.002641 0.000006 0.001915 3 H -0.002831 0.011594 -0.000945 0.006588 4 H -0.026176 0.010905 0.000110 0.000140 5 C -0.641812 0.044701 -0.014179 0.028157 6 C 0.082559 -0.005419 0.057183 -0.269333 7 H 0.023082 0.004075 0.028039 -0.056837 8 H 0.015638 -0.047540 0.007895 -0.031767 9 C 0.060620 -0.011729 0.069302 0.023071 10 H 0.029731 -0.003001 0.003853 0.002589 11 H -0.006250 0.002214 -0.039810 0.012675 12 C -0.042140 0.030684 -0.126306 0.005168 13 H -0.002756 0.002557 -0.016857 -0.003948 14 H -0.021266 -0.002864 0.014417 -0.002552 15 C -0.001603 -0.032851 -0.004821 -0.004420 16 H 0.003506 -0.005900 -0.000314 -0.000497 17 H 0.006143 -0.000082 -0.000153 -0.000077 18 H 0.018619 -0.004557 -0.000209 0.000138 19 O 9.358167 0.079981 0.006358 0.016114 20 H 0.079981 0.730724 -0.006020 0.005897 21 O 0.006358 -0.006020 8.715888 -0.282225 22 O 0.016114 0.005897 -0.282225 9.063661 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.020261 0.001617 0.000155 -0.000299 -0.005536 0.019448 2 H 0.001617 0.001192 0.000766 -0.000035 -0.001059 -0.002017 3 H 0.000155 0.000766 0.000975 -0.001080 0.001665 -0.000156 4 H -0.000299 -0.000035 -0.001080 0.002404 0.000971 0.000074 5 C -0.005536 -0.001059 0.001665 0.000971 0.034918 -0.075367 6 C 0.019448 -0.002017 -0.000156 0.000074 -0.075367 0.989052 7 H 0.010267 -0.000457 -0.000599 0.000267 -0.015573 0.101072 8 H -0.015801 0.000688 0.001404 -0.000280 0.032636 -0.189903 9 C 0.000677 0.000498 -0.000025 -0.000037 0.023675 -0.125614 10 H 0.000262 0.000033 0.000114 -0.000016 0.005398 -0.005708 11 H -0.000798 0.000069 -0.000242 0.000007 -0.002529 -0.016065 12 C 0.000955 -0.000031 0.000493 -0.000054 -0.002390 0.053954 13 H -0.000012 -0.000018 0.000049 0.000002 0.000402 0.002434 14 H -0.000584 0.000003 -0.000173 0.000003 -0.000204 -0.014910 15 C -0.009175 -0.001537 -0.000111 -0.001537 -0.026658 0.019252 16 H 0.001610 -0.000111 0.000077 0.000084 0.005602 -0.008547 17 H -0.000989 -0.000227 -0.000024 -0.000124 -0.003185 -0.001610 18 H -0.001685 -0.000133 -0.000067 -0.000429 -0.004738 0.003689 19 O 0.000518 0.000238 -0.000164 0.000149 0.001017 0.003636 20 H 0.001640 -0.000124 -0.000053 -0.000086 -0.007078 0.019648 21 O 0.001191 0.000050 0.000148 -0.000026 0.000742 0.036293 22 O -0.007228 -0.000277 -0.001298 0.000376 0.003930 -0.165914 7 8 9 10 11 12 1 C 0.010267 -0.015801 0.000677 0.000262 -0.000798 0.000955 2 H -0.000457 0.000688 0.000498 0.000033 0.000069 -0.000031 3 H -0.000599 0.001404 -0.000025 0.000114 -0.000242 0.000493 4 H 0.000267 -0.000280 -0.000037 -0.000016 0.000007 -0.000054 5 C -0.015573 0.032636 0.023675 0.005398 -0.002529 -0.002390 6 C 0.101072 -0.189903 -0.125614 -0.005708 -0.016065 0.053954 7 H -0.040099 -0.009464 0.001613 0.003604 -0.009570 0.001743 8 H -0.009464 -0.078061 0.030871 -0.004751 0.015464 -0.019156 9 C 0.001613 0.030871 0.045165 0.016723 0.006314 -0.027230 10 H 0.003604 -0.004751 0.016723 0.015469 -0.003621 -0.001098 11 H -0.009570 0.015464 0.006314 -0.003621 0.009831 -0.006008 12 C 0.001743 -0.019156 -0.027230 -0.001098 -0.006008 0.062342 13 H -0.000105 -0.002115 -0.003188 0.001190 -0.001710 0.005068 14 H -0.001732 0.010000 0.008343 -0.001666 0.002047 -0.008905 15 C -0.005933 0.006375 -0.011152 -0.001531 0.000302 0.000097 16 H 0.002361 -0.002009 0.003787 0.000403 -0.000226 -0.000440 17 H -0.000485 0.001103 -0.001218 -0.000303 0.000082 0.000089 18 H -0.001007 0.000628 -0.001276 0.000188 -0.000078 0.000156 19 O -0.000732 -0.000115 -0.000798 -0.000477 0.000548 0.000112 20 H 0.002069 -0.005830 -0.000552 0.000155 -0.000751 0.002732 21 O 0.006163 -0.016488 -0.004868 0.000839 -0.005613 -0.010371 22 O -0.027246 0.066595 0.017731 -0.000124 0.007921 -0.014638 13 14 15 16 17 18 1 C -0.000012 -0.000584 -0.009175 0.001610 -0.000989 -0.001685 2 H -0.000018 0.000003 -0.001537 -0.000111 -0.000227 -0.000133 3 H 0.000049 -0.000173 -0.000111 0.000077 -0.000024 -0.000067 4 H 0.000002 0.000003 -0.001537 0.000084 -0.000124 -0.000429 5 C 0.000402 -0.000204 -0.026658 0.005602 -0.003185 -0.004738 6 C 0.002434 -0.014910 0.019252 -0.008547 -0.001610 0.003689 7 H -0.000105 -0.001732 -0.005933 0.002361 -0.000485 -0.001007 8 H -0.002115 0.010000 0.006375 -0.002009 0.001103 0.000628 9 C -0.003188 0.008343 -0.011152 0.003787 -0.001218 -0.001276 10 H 0.001190 -0.001666 -0.001531 0.000403 -0.000303 0.000188 11 H -0.001710 0.002047 0.000302 -0.000226 0.000082 -0.000078 12 C 0.005068 -0.008905 0.000097 -0.000440 0.000089 0.000156 13 H -0.001129 -0.001155 0.000096 -0.000038 0.000006 0.000017 14 H -0.001155 0.001848 0.000312 -0.000181 0.000065 -0.000028 15 C 0.000096 0.000312 0.061222 -0.005690 0.004771 0.009163 16 H -0.000038 -0.000181 -0.005690 0.001910 0.001289 -0.002642 17 H 0.000006 0.000065 0.004771 0.001289 0.002307 -0.000424 18 H 0.000017 -0.000028 0.009163 -0.002642 -0.000424 0.006376 19 O -0.000180 0.000471 -0.002591 -0.000156 0.000010 -0.000546 20 H 0.000148 -0.001951 -0.000587 0.000575 -0.000110 0.000086 21 O -0.000281 -0.002361 -0.000848 0.000058 -0.000099 -0.000008 22 O -0.000887 0.006866 0.002798 -0.000093 0.000371 -0.000048 19 20 21 22 1 C 0.000518 0.001640 0.001191 -0.007228 2 H 0.000238 -0.000124 0.000050 -0.000277 3 H -0.000164 -0.000053 0.000148 -0.001298 4 H 0.000149 -0.000086 -0.000026 0.000376 5 C 0.001017 -0.007078 0.000742 0.003930 6 C 0.003636 0.019648 0.036293 -0.165914 7 H -0.000732 0.002069 0.006163 -0.027246 8 H -0.000115 -0.005830 -0.016488 0.066595 9 C -0.000798 -0.000552 -0.004868 0.017731 10 H -0.000477 0.000155 0.000839 -0.000124 11 H 0.000548 -0.000751 -0.005613 0.007921 12 C 0.000112 0.002732 -0.010371 -0.014638 13 H -0.000180 0.000148 -0.000281 -0.000887 14 H 0.000471 -0.001951 -0.002361 0.006866 15 C -0.002591 -0.000587 -0.000848 0.002798 16 H -0.000156 0.000575 0.000058 -0.000093 17 H 0.000010 -0.000110 -0.000099 0.000371 18 H -0.000546 0.000086 -0.000008 -0.000048 19 O 0.000789 0.001722 0.000120 -0.001605 20 H 0.001722 0.000744 0.001073 -0.009240 21 O 0.000120 0.001073 0.112038 -0.043113 22 O -0.001605 -0.009240 -0.043113 0.543974 Mulliken charges and spin densities: 1 2 1 C -1.618393 0.016496 2 H 0.267234 -0.000871 3 H 0.305202 0.001853 4 H 0.229472 0.000335 5 C 2.555302 -0.033360 6 C -0.677690 0.642742 7 H 0.426839 0.016157 8 H 0.529078 -0.178209 9 C -0.624907 -0.020559 10 H 0.329802 0.025083 11 H 0.134487 -0.004627 12 C -0.071858 0.037424 13 H 0.255185 -0.001406 14 H 0.310339 -0.003893 15 C -1.402122 0.037036 16 H 0.259244 -0.002377 17 H 0.275084 0.001295 18 H 0.247137 0.007194 19 O -0.981214 0.001968 20 H 0.173581 0.004231 21 O -0.414720 0.074637 22 O -0.507081 0.378850 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.816484 0.017812 5 C 2.555302 -0.033360 6 C -0.250851 0.658899 9 C -0.160618 -0.000102 12 C 0.493666 0.032126 15 C -0.620658 0.043148 19 O -0.807633 0.006199 21 O -0.414720 0.074637 22 O 0.021996 0.200641 Electronic spatial extent (au): = 1331.0847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3721 Y= -1.8948 Z= -1.0372 Tot= 2.5591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2374 YY= -55.9376 ZZ= -56.8641 XY= 6.0481 XZ= -4.0424 YZ= 1.3954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8910 YY= 1.4088 ZZ= 0.4823 XY= 6.0481 XZ= -4.0424 YZ= 1.3954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2161 YYY= 0.5830 ZZZ= -1.3131 XYY= -2.2378 XXY= -11.1148 XXZ= 3.6348 XZZ= -8.0461 YZZ= 3.7367 YYZ= 4.1765 XYZ= -0.1370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1094.3979 YYYY= -414.9683 ZZZZ= -220.1988 XXXY= 23.9239 XXXZ= -1.9195 YYYX= 1.0351 YYYZ= 0.9273 ZZZX= -8.2206 ZZZY= 7.4410 XXYY= -250.4098 XXZZ= -219.7126 YYZZ= -105.1382 XXYZ= 0.3540 YYXZ= 2.8955 ZZXY= -1.0819 N-N= 5.145263874233D+02 E-N=-2.109227015296D+03 KE= 4.592839025559D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00728 8.17937 2.91860 2.72834 2 H(1) -0.00013 -0.58845 -0.20997 -0.19629 3 H(1) -0.00023 -1.03774 -0.37029 -0.34615 4 H(1) -0.00013 -0.59893 -0.21371 -0.19978 5 C(13) -0.01319 -14.82580 -5.29021 -4.94535 6 C(13) 0.06675 75.03434 26.77412 25.02876 7 H(1) -0.00326 -14.57805 -5.20181 -4.86271 8 H(1) -0.02186 -97.71021 -34.86543 -32.59262 9 C(13) -0.00108 -1.21237 -0.43260 -0.40440 10 H(1) 0.01468 65.63830 23.42138 21.89458 11 H(1) 0.00062 2.75444 0.98285 0.91878 12 C(13) 0.00415 4.66280 1.66380 1.55534 13 H(1) -0.00061 -2.72361 -0.97185 -0.90850 14 H(1) 0.00073 3.24705 1.15863 1.08310 15 C(13) 0.02122 23.85869 8.51337 7.95840 16 H(1) -0.00050 -2.22011 -0.79219 -0.74055 17 H(1) 0.00015 0.67961 0.24250 0.22669 18 H(1) 0.00278 12.44525 4.44078 4.15129 19 O(17) 0.00501 -3.03590 -1.08328 -1.01267 20 H(1) 0.00010 0.43830 0.15639 0.14620 21 O(17) 0.02009 -12.17801 -4.34542 -4.06215 22 O(17) 0.04274 -25.90668 -9.24415 -8.64154 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008466 0.000048 -0.008515 2 Atom 0.004448 -0.001222 -0.003226 3 Atom 0.002233 0.003624 -0.005857 4 Atom 0.003055 -0.001036 -0.002019 5 Atom 0.006470 -0.007323 0.000853 6 Atom -0.032312 0.347872 -0.315561 7 Atom -0.027653 -0.014541 0.042194 8 Atom 0.051560 0.021874 -0.073434 9 Atom -0.010425 0.029754 -0.019329 10 Atom -0.004659 0.006154 -0.001494 11 Atom -0.000968 0.005704 -0.004737 12 Atom 0.020816 -0.001841 -0.018976 13 Atom 0.001651 0.003474 -0.005124 14 Atom -0.003951 -0.001712 0.005662 15 Atom 0.013007 0.005510 -0.018517 16 Atom 0.001269 0.002818 -0.004087 17 Atom 0.005112 -0.003564 -0.001547 18 Atom 0.003379 -0.001700 -0.001678 19 Atom -0.004802 -0.010149 0.014952 20 Atom -0.001746 -0.005659 0.007404 21 Atom 0.054874 -0.153133 0.098259 22 Atom 0.330385 -0.168139 -0.162246 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.012212 -0.001188 -0.001128 2 Atom 0.004364 -0.002725 -0.001307 3 Atom 0.005889 0.001091 0.002021 4 Atom 0.002451 0.001903 0.000918 5 Atom -0.009807 0.015861 -0.006720 6 Atom -0.462182 -0.088222 0.132168 7 Atom -0.018083 -0.016411 -0.007407 8 Atom -0.140573 -0.080118 0.064498 9 Atom -0.013484 -0.008075 0.008293 10 Atom 0.000851 0.001453 -0.005985 11 Atom 0.005493 0.002900 0.004131 12 Atom -0.028529 -0.031851 0.013073 13 Atom 0.005701 -0.002961 -0.002184 14 Atom 0.000008 -0.001967 -0.005485 15 Atom -0.030675 0.009816 -0.009037 16 Atom -0.003412 0.002405 -0.003611 17 Atom -0.004700 -0.003258 0.002233 18 Atom -0.000288 0.003940 0.000873 19 Atom -0.000516 0.007788 0.002651 20 Atom -0.000980 0.005958 0.002602 21 Atom -0.178469 -0.319771 0.136892 22 Atom -0.946520 -0.940492 0.738796 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -1.190 -0.425 -0.397 -0.3953 0.6265 0.6717 1 C(13) Bbb -0.0084 -1.128 -0.403 -0.376 0.4289 -0.5208 0.7381 Bcc 0.0173 2.318 0.827 0.773 0.8123 0.5799 -0.0628 Baa -0.0041 -2.190 -0.781 -0.731 0.3556 -0.1181 0.9271 2 H(1) Bbb -0.0035 -1.894 -0.676 -0.632 -0.3917 0.8818 0.2626 Bcc 0.0077 4.084 1.457 1.362 0.8486 0.4565 -0.2673 Baa -0.0063 -3.346 -1.194 -1.116 0.0217 -0.2124 0.9769 3 H(1) Bbb -0.0029 -1.557 -0.556 -0.519 0.7576 -0.6341 -0.1547 Bcc 0.0092 4.904 1.750 1.636 0.6523 0.7435 0.1471 Baa -0.0027 -1.425 -0.508 -0.475 -0.2452 -0.1685 0.9547 4 H(1) Bbb -0.0022 -1.164 -0.415 -0.388 -0.4372 0.8982 0.0462 Bcc 0.0049 2.589 0.924 0.864 0.8653 0.4060 0.2939 Baa -0.0132 -1.776 -0.634 -0.593 0.6713 0.5556 -0.4906 5 C(13) Bbb -0.0110 -1.473 -0.526 -0.491 -0.1569 0.7535 0.6385 Bcc 0.0242 3.249 1.159 1.084 0.7244 -0.3516 0.5930 Baa -0.3420 -45.897 -16.377 -15.310 0.7902 0.5717 -0.2207 6 C(13) Bbb -0.3408 -45.731 -16.318 -15.254 0.2709 -0.0029 0.9626 Bcc 0.6828 91.628 32.695 30.564 -0.5497 0.8205 0.1572 Baa -0.0440 -23.463 -8.372 -7.826 0.8111 0.5491 0.2017 7 H(1) Bbb -0.0021 -1.108 -0.395 -0.370 -0.5485 0.8337 -0.0638 Bcc 0.0461 24.571 8.768 8.196 -0.2032 -0.0588 0.9774 Baa -0.1133 -60.458 -21.573 -20.167 0.5608 0.1998 0.8035 8 H(1) Bbb -0.1014 -54.090 -19.301 -18.042 0.4356 0.7541 -0.4915 Bcc 0.2147 114.548 40.874 38.209 0.7041 -0.6257 -0.3358 Baa -0.0241 -3.234 -1.154 -1.079 0.5033 -0.0071 0.8641 9 C(13) Bbb -0.0117 -1.570 -0.560 -0.524 0.8085 0.3566 -0.4680 Bcc 0.0358 4.804 1.714 1.602 -0.3049 0.9342 0.1852 Baa -0.0064 -3.415 -1.218 -1.139 0.6952 -0.3472 -0.6295 10 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.7189 0.3315 0.6110 Bcc 0.0094 5.032 1.796 1.679 0.0035 0.8772 -0.4800 Baa -0.0065 -3.463 -1.236 -1.155 -0.3179 -0.1726 0.9323 11 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 0.8206 -0.5427 0.1793 Bcc 0.0105 5.579 1.991 1.861 0.4750 0.8220 0.3141 Baa -0.0369 -4.951 -1.767 -1.651 0.5208 0.1080 0.8468 12 C(13) Bbb -0.0187 -2.504 -0.893 -0.835 0.3609 0.8711 -0.3330 Bcc 0.0556 7.455 2.660 2.487 0.7737 -0.4790 -0.4147 Baa -0.0062 -3.327 -1.187 -1.110 0.3468 0.0073 0.9379 13 H(1) Bbb -0.0030 -1.599 -0.571 -0.533 -0.6840 0.6862 0.2476 Bcc 0.0092 4.926 1.758 1.643 0.6418 0.7274 -0.2430 Baa -0.0053 -2.853 -1.018 -0.952 0.6122 0.6586 0.4375 14 H(1) Bbb -0.0035 -1.854 -0.662 -0.618 0.7790 -0.5973 -0.1909 Bcc 0.0088 4.707 1.680 1.570 -0.1356 -0.4576 0.8787 Baa -0.0218 -2.926 -1.044 -0.976 0.4750 0.7068 0.5242 15 C(13) Bbb -0.0212 -2.851 -1.017 -0.951 -0.4896 -0.2827 0.8248 Bcc 0.0431 5.777 2.061 1.927 0.7312 -0.6484 0.2118 Baa -0.0058 -3.079 -1.099 -1.027 -0.1590 0.3283 0.9311 16 H(1) Bbb -0.0014 -0.763 -0.272 -0.254 0.8058 0.5881 -0.0697 Bcc 0.0072 3.841 1.371 1.281 -0.5705 0.7392 -0.3580 Baa -0.0058 -3.094 -1.104 -1.032 0.3256 0.9166 -0.2318 17 H(1) Bbb -0.0029 -1.522 -0.543 -0.508 0.4177 0.0805 0.9050 Bcc 0.0087 4.616 1.647 1.540 0.8482 -0.3916 -0.3567 Baa -0.0042 -2.222 -0.793 -0.741 -0.4449 -0.3448 0.8265 18 H(1) Bbb -0.0014 -0.732 -0.261 -0.244 -0.1852 0.9384 0.2918 Bcc 0.0055 2.954 1.054 0.985 0.8762 0.0232 0.4814 Baa -0.0109 0.788 0.281 0.263 0.3260 0.9254 -0.1932 19 O(17) Bbb -0.0070 0.504 0.180 0.168 0.8887 -0.3697 -0.2711 Bcc 0.0178 -1.291 -0.461 -0.431 0.3223 0.0833 0.9430 Baa -0.0074 -3.941 -1.406 -1.315 0.4988 0.7968 -0.3411 20 H(1) Bbb -0.0032 -1.697 -0.606 -0.566 0.7555 -0.5925 -0.2795 Bcc 0.0106 5.638 2.012 1.881 0.4248 0.1183 0.8975 Baa -0.2732 19.768 7.054 6.594 0.6985 0.6082 0.3771 21 O(17) Bbb -0.2024 14.646 5.226 4.885 -0.2859 0.7202 -0.6320 Bcc 0.4756 -34.414 -12.280 -11.479 -0.6560 0.3336 0.6770 Baa -0.9055 65.520 23.379 21.855 0.2067 0.8121 -0.5457 22 O(17) Bbb -0.8864 64.136 22.885 21.394 0.7090 0.2601 0.6555 Bcc 1.7918 -129.657 -46.265 -43.249 0.6743 -0.5224 -0.5220 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M024\\0,2\C,1.9867953541,1.3658054397,-0.3635941134\H,2.3086816483,1. 3471551667,-1.4053752274\H,1.2880984963,2.1952381409,-0.2406342336\H,2 .8554294672,1.5497352364,0.2672873606\C,1.3303320528,0.0434528715,0.03 16305549\C,0.1158489992,-0.2160288059,-0.8450107264\H,0.3308045301,-0. 1498006089,-1.909203508\H,-0.6740618168,0.8583229611,-0.6215372588\C,- 0.863898072,-1.2937773051,-0.4577443204\H,-0.3642790018,-2.0896133887, 0.1006440889\H,-1.3068721931,-1.7304624656,-1.3512396212\C,-1.99986534 85,-0.7589086301,0.4365804315\H,-2.8287570886,-1.4638987129,0.48068880 11\H,-1.6363941947,-0.5535201402,1.4440576489\C,2.3336811051,-1.100519 683,-0.0891315738\H,1.8881343185,-2.0427324736,0.2266554691\H,2.678663 1755,-1.202090926,-1.1177028692\H,3.1923468512,-0.8990501355,0.5508811 297\O,0.9512888364,0.0785778016,1.4042342124\H,0.3185800034,0.79234890 1,1.5199943909\O,-2.5385712312,0.4147374442,-0.1316111806\O,-1.5645548 913,1.4028513127,-0.0591104555\\Version=EM64L-G09RevD.01\State=2-A\HF= -462.0051303\S2=0.758218\S2-1=0.\S2A=0.750039\RMSD=5.213e-09\RMSF=1.08 7e-05\Dipole=0.5378224,-0.7467006,-0.4084754\Quadrupole=-1.3820455,1.0 222532,0.3597923,4.5047136,-3.0002002,1.0457178\PG=C01 [X(C6H13O3)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 11 days 3 hours 13 minutes 12.4 seconds. File lengths (MBytes): RWF= 1564 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 00:48:50 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: "25-mhhp-15-ts024-avtz.chk" ---- M024 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.9867953541,1.3658054397,-0.3635941134 H,0,2.3086816483,1.3471551667,-1.4053752274 H,0,1.2880984963,2.1952381409,-0.2406342336 H,0,2.8554294672,1.5497352364,0.2672873606 C,0,1.3303320528,0.0434528715,0.0316305549 C,0,0.1158489992,-0.2160288059,-0.8450107264 H,0,0.3308045301,-0.1498006089,-1.909203508 H,0,-0.6740618168,0.8583229611,-0.6215372588 C,0,-0.863898072,-1.2937773051,-0.4577443204 H,0,-0.3642790018,-2.0896133887,0.1006440889 H,0,-1.3068721931,-1.7304624656,-1.3512396212 C,0,-1.9998653485,-0.7589086301,0.4365804315 H,0,-2.8287570886,-1.4638987129,0.4806888011 H,0,-1.6363941947,-0.5535201402,1.4440576489 C,0,2.3336811051,-1.100519683,-0.0891315738 H,0,1.8881343185,-2.0427324736,0.2266554691 H,0,2.6786631755,-1.202090926,-1.1177028692 H,0,3.1923468512,-0.8990501355,0.5508811297 O,0,0.9512888364,0.0785778016,1.4042342124 H,0,0.3185800034,0.792348901,1.5199943909 O,0,-2.5385712312,0.4147374442,-0.1316111806 O,0,-1.5645548913,1.4028513127,-0.0591104555 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5283 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5201 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5264 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4244 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5071 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1857 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5415 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4108 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.089 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9608 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0332 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7122 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0403 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.478 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6968 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8082 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.9822 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.2212 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 110.0085 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.5854 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.3236 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.6425 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.3247 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 119.5544 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 115.0504 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.78 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 109.9047 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 112.3337 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 108.252 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 107.0426 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 108.3892 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.0854 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.8364 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.6556 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.7657 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 105.3196 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 110.0379 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.888 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.6497 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.4461 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.8204 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.1812 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7939 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.038 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.6335 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.0871 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.8394 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.3445 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 178.4441 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.1537 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.6624 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -61.5628 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.9021 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.914 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 58.1856 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 52.456 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -166.7792 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -69.5118 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 71.2531 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 173.9846 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -45.2505 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 177.8233 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -61.3247 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 58.5541 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -60.3496 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 60.5025 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -179.6187 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 59.0204 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) 179.8724 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -60.2488 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) 60.8869 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) -60.6262 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) 179.831 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -29.1209 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -148.7031 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 90.5348 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 111.0037 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -8.5785 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -129.3406 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 164.4354 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -73.2511 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) 48.4334 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -73.7547 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 48.5588 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 170.2433 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 42.8043 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 165.1178 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -73.1977 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) -67.6372 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) 172.763 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) 54.5249 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) 55.5453 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 1.986795 1.365805 -0.363594 2 1 0 2.308682 1.347155 -1.405375 3 1 0 1.288098 2.195238 -0.240634 4 1 0 2.855429 1.549735 0.267287 5 6 0 1.330332 0.043453 0.031631 6 6 0 0.115849 -0.216029 -0.845011 7 1 0 0.330805 -0.149801 -1.909204 8 1 0 -0.674062 0.858323 -0.621537 9 6 0 -0.863898 -1.293777 -0.457744 10 1 0 -0.364279 -2.089613 0.100644 11 1 0 -1.306872 -1.730462 -1.351240 12 6 0 -1.999865 -0.758909 0.436580 13 1 0 -2.828757 -1.463899 0.480689 14 1 0 -1.636394 -0.553520 1.444058 15 6 0 2.333681 -1.100520 -0.089132 16 1 0 1.888134 -2.042732 0.226655 17 1 0 2.678663 -1.202091 -1.117703 18 1 0 3.192347 -0.899050 0.550881 19 8 0 0.951289 0.078578 1.404234 20 1 0 0.318580 0.792349 1.519994 21 8 0 -2.538571 0.414737 -0.131611 22 8 0 -1.564555 1.402851 -0.059110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090535 0.000000 3 H 1.091446 1.765632 0.000000 4 H 1.089205 1.771376 1.769515 0.000000 5 C 1.528320 2.172969 2.169353 2.156465 0.000000 6 C 2.496878 2.750649 2.748390 3.443898 1.520131 7 H 2.725486 2.531149 3.033108 3.741559 2.191629 8 H 2.721072 3.122518 2.404683 3.704776 2.260141 9 C 3.899833 4.235303 4.105052 4.737577 2.615783 10 H 4.205114 4.606972 4.605081 4.862011 2.725150 11 H 4.627155 4.748357 4.835126 5.541126 3.466115 12 C 4.587827 5.137303 4.471723 5.378883 3.449345 13 H 5.648857 6.152442 5.555006 6.437197 4.446547 14 H 4.480951 5.224506 4.352760 5.097544 3.339580 15 C 2.505677 2.779251 3.460956 2.724538 1.526423 16 H 3.460673 3.785726 4.305670 3.720636 2.168259 17 H 2.764318 2.591968 3.774224 3.085772 2.165720 18 H 2.723819 3.106967 3.718505 2.488069 2.150589 19 O 2.419596 3.368339 2.701719 2.661335 1.424412 20 H 2.580640 3.581355 2.451097 2.928910 1.949286 21 O 4.630042 5.097817 4.222022 5.526534 3.890104 22 O 3.564572 4.100914 2.966220 4.434453 3.199464 6 7 8 9 10 6 C 0.000000 7 H 1.087703 0.000000 8 H 1.352084 1.919415 0.000000 9 C 1.507124 2.200621 2.166657 0.000000 10 H 2.152929 2.878455 3.050875 1.093056 0.000000 11 H 2.138671 2.343459 2.763101 1.088694 1.767891 12 C 2.532477 3.362400 2.343674 1.541533 2.135128 13 H 3.461988 4.173879 3.354151 2.184095 2.570915 14 H 2.902428 3.908609 2.680684 2.182105 2.404708 15 C 2.504487 2.868457 3.628641 3.224552 2.879811 16 H 2.761577 3.251209 3.962373 2.933090 2.256422 17 H 2.759474 2.691882 3.966390 3.604676 3.395815 18 H 3.446719 3.847313 4.405910 4.198364 3.777531 19 O 2.417407 3.378761 2.711737 2.940277 2.851512 20 H 2.578987 3.556289 2.361323 3.108316 3.284290 21 O 2.820062 3.422259 1.978179 2.414522 3.324645 22 O 2.462147 3.070173 1.185670 2.814540 3.696416 11 12 13 14 15 11 H 0.000000 12 C 2.149525 0.000000 13 H 2.396487 1.089045 0.000000 14 H 3.050814 1.090553 1.782862 0.000000 15 C 3.904276 4.378664 5.206487 4.290848 0.000000 16 H 3.577056 4.099855 4.759059 4.015236 1.089036 17 H 4.027184 4.949832 5.740651 5.059939 1.089628 18 H 4.955026 5.195361 6.047948 4.922793 1.089731 19 O 3.995567 3.216683 4.185799 2.664064 2.351897 20 H 4.153391 2.992553 4.009556 2.374669 3.198886 21 O 2.757981 1.410848 1.997096 2.057712 5.102612 22 O 3.399067 2.260179 3.179284 2.468211 4.632927 16 17 18 19 20 16 H 0.000000 17 H 1.771698 0.000000 18 H 1.764682 1.771970 0.000000 19 O 2.600832 3.314227 2.589654 0.000000 20 H 3.489113 4.062663 3.472542 0.960828 0.000000 21 O 5.075750 5.550319 5.919059 3.827656 3.321702 22 O 4.886182 5.090309 5.319676 3.197585 2.532288 21 22 21 O 0.000000 22 O 1.389364 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 1.979684 1.370614 -0.363305 2 1 0 2.301643 1.352269 -1.405069 3 1 0 1.278773 2.198243 -0.240801 4 1 0 2.847810 1.557198 0.267498 5 6 0 1.326745 0.046724 0.032609 6 6 0 0.112979 -0.216466 -0.843921 7 1 0 0.327782 -0.150230 -1.908144 8 1 0 -0.679802 0.855892 -0.621035 9 6 0 -0.863896 -1.296620 -0.456102 10 1 0 -0.362166 -2.090823 0.102720 11 1 0 -1.305682 -1.734962 -1.349375 12 6 0 -2.001308 -0.764311 0.437913 13 1 0 -2.828315 -1.471488 0.482379 14 1 0 -1.638409 -0.557417 1.445289 15 6 0 2.333148 -1.094630 -0.087523 16 1 0 1.890111 -2.037861 0.228755 17 1 0 2.678423 -1.195827 -1.116033 18 1 0 3.191258 -0.890528 0.552401 19 8 0 0.947578 0.081566 1.405186 20 1 0 0.312963 0.793707 1.520552 21 8 0 -2.543132 0.407590 -0.130914 22 8 0 -1.571759 1.398339 -0.058918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7102108 1.1022533 0.9668742 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 514.5419697432 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 = 514.5263874233 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts024-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 = 0.7582 S= 0.5041 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) = -462.005130255 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.12314521D+03 **** Warning!!: The largest beta MO coefficient is 0.12365746D+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= 8.72D+01 3.47D+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= 1.09D+01 2.92D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.07D-01 1.38D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-02 1.37D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.94D-04 2.16D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.37D-06 2.04D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.63D-08 1.37D-05. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.95D-10 1.31D-06. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.81D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.78D-14 1.16D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 521 with 69 vectors. Isotropic polarizability for W= 0.000000 94.16 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 -- -19.32523 -19.31305 -19.25507 -10.35783 -10.34584 Alpha occ. eigenvalues -- -10.31265 -10.30347 -10.28211 -10.28108 -1.25234 Alpha occ. eigenvalues -- -1.13568 -0.99627 -0.92505 -0.87442 -0.80155 Alpha occ. eigenvalues -- -0.77692 -0.71952 -0.67747 -0.63456 -0.60026 Alpha occ. eigenvalues -- -0.58017 -0.56846 -0.55499 -0.53843 -0.51876 Alpha occ. eigenvalues -- -0.50145 -0.48907 -0.47826 -0.47136 -0.45883 Alpha occ. eigenvalues -- -0.45224 -0.43904 -0.43347 -0.41114 -0.36874 Alpha occ. eigenvalues -- -0.35750 -0.30407 Alpha virt. eigenvalues -- 0.02735 0.03371 0.03791 0.04066 0.05271 Alpha virt. eigenvalues -- 0.05357 0.05630 0.06050 0.06470 0.07513 Alpha virt. eigenvalues -- 0.07820 0.08238 0.08487 0.10219 0.10642 Alpha virt. eigenvalues -- 0.11036 0.11324 0.11643 0.11809 0.12280 Alpha virt. eigenvalues -- 0.12685 0.13399 0.13771 0.14117 0.14290 Alpha virt. eigenvalues -- 0.14404 0.14836 0.15204 0.15379 0.16401 Alpha virt. eigenvalues -- 0.17059 0.17351 0.17829 0.18437 0.18758 Alpha virt. eigenvalues -- 0.19938 0.20431 0.20557 0.21506 0.21920 Alpha virt. eigenvalues -- 0.22625 0.22780 0.22900 0.23410 0.23995 Alpha virt. eigenvalues -- 0.24691 0.25086 0.25423 0.25768 0.26201 Alpha virt. eigenvalues -- 0.27075 0.27354 0.27655 0.27967 0.28327 Alpha virt. eigenvalues -- 0.28687 0.29760 0.30332 0.30700 0.31365 Alpha virt. eigenvalues -- 0.31757 0.32231 0.32323 0.33230 0.33704 Alpha virt. eigenvalues -- 0.33924 0.34399 0.35287 0.35414 0.35780 Alpha virt. eigenvalues -- 0.36475 0.37269 0.37813 0.37900 0.38340 Alpha virt. eigenvalues -- 0.38728 0.39024 0.39444 0.39854 0.40324 Alpha virt. eigenvalues -- 0.41003 0.41450 0.41566 0.41925 0.42097 Alpha virt. eigenvalues -- 0.42813 0.43614 0.43786 0.44098 0.44518 Alpha virt. eigenvalues -- 0.44739 0.44829 0.45989 0.46331 0.46400 Alpha virt. eigenvalues -- 0.46777 0.47626 0.47933 0.48420 0.49375 Alpha virt. eigenvalues -- 0.50285 0.50383 0.50999 0.51353 0.52496 Alpha virt. eigenvalues -- 0.53026 0.53443 0.53764 0.54113 0.54443 Alpha virt. eigenvalues -- 0.54948 0.55375 0.55456 0.55734 0.56281 Alpha virt. eigenvalues -- 0.56683 0.57576 0.57780 0.58531 0.58955 Alpha virt. eigenvalues -- 0.59640 0.60435 0.60886 0.61301 0.61420 Alpha virt. eigenvalues -- 0.62836 0.63425 0.63673 0.64435 0.65056 Alpha virt. eigenvalues -- 0.65371 0.65986 0.66637 0.67383 0.67977 Alpha virt. eigenvalues -- 0.68676 0.69473 0.69651 0.71797 0.71954 Alpha virt. eigenvalues -- 0.72515 0.73214 0.73457 0.74441 0.74979 Alpha virt. eigenvalues -- 0.75767 0.76359 0.76807 0.77810 0.78156 Alpha virt. eigenvalues -- 0.79227 0.79614 0.80143 0.81282 0.81570 Alpha virt. eigenvalues -- 0.81780 0.82434 0.83145 0.83555 0.84407 Alpha virt. eigenvalues -- 0.85029 0.85297 0.86372 0.87042 0.87292 Alpha virt. eigenvalues -- 0.87760 0.88803 0.89222 0.90014 0.90204 Alpha virt. eigenvalues -- 0.91471 0.91586 0.92234 0.92856 0.92895 Alpha virt. eigenvalues -- 0.93304 0.93921 0.95167 0.95569 0.95812 Alpha virt. eigenvalues -- 0.96388 0.97243 0.97968 0.98532 0.99372 Alpha virt. eigenvalues -- 0.99914 1.00451 1.01006 1.01628 1.02462 Alpha virt. eigenvalues -- 1.02870 1.03300 1.03789 1.04192 1.05183 Alpha virt. eigenvalues -- 1.05258 1.05990 1.06577 1.07869 1.08506 Alpha virt. eigenvalues -- 1.09272 1.09648 1.10816 1.11293 1.12022 Alpha virt. eigenvalues -- 1.12443 1.13697 1.14030 1.14550 1.15257 Alpha virt. eigenvalues -- 1.15692 1.16906 1.17145 1.17971 1.18197 Alpha virt. eigenvalues -- 1.18999 1.19842 1.20519 1.21259 1.21813 Alpha virt. eigenvalues -- 1.21962 1.23541 1.24349 1.25709 1.26027 Alpha virt. eigenvalues -- 1.27153 1.27769 1.28287 1.28666 1.29532 Alpha virt. eigenvalues -- 1.30769 1.31085 1.31776 1.32353 1.33335 Alpha virt. eigenvalues -- 1.33855 1.34129 1.34989 1.36055 1.36622 Alpha virt. eigenvalues -- 1.37082 1.37359 1.38020 1.38838 1.39654 Alpha virt. eigenvalues -- 1.40703 1.41544 1.42454 1.43043 1.43116 Alpha virt. eigenvalues -- 1.44212 1.44884 1.45523 1.46650 1.47160 Alpha virt. eigenvalues -- 1.47961 1.48335 1.48767 1.50042 1.50189 Alpha virt. eigenvalues -- 1.51709 1.51880 1.52648 1.53571 1.53892 Alpha virt. eigenvalues -- 1.54489 1.55356 1.55772 1.56836 1.57955 Alpha virt. eigenvalues -- 1.58243 1.58729 1.59991 1.61196 1.61722 Alpha virt. eigenvalues -- 1.62606 1.62786 1.63479 1.63701 1.64532 Alpha virt. eigenvalues -- 1.64795 1.65008 1.65844 1.66898 1.67471 Alpha virt. eigenvalues -- 1.68267 1.69330 1.69588 1.69961 1.70450 Alpha virt. eigenvalues -- 1.71484 1.72053 1.72639 1.73867 1.74143 Alpha virt. eigenvalues -- 1.75307 1.75614 1.76200 1.77250 1.78025 Alpha virt. eigenvalues -- 1.78185 1.79363 1.79648 1.80129 1.80979 Alpha virt. eigenvalues -- 1.82564 1.82917 1.83527 1.84363 1.85310 Alpha virt. eigenvalues -- 1.85472 1.87148 1.88140 1.88882 1.89396 Alpha virt. eigenvalues -- 1.90196 1.91858 1.92311 1.93039 1.94165 Alpha virt. eigenvalues -- 1.95732 1.96692 1.97251 1.98233 1.99241 Alpha virt. eigenvalues -- 2.00898 2.01291 2.01956 2.02753 2.03923 Alpha virt. eigenvalues -- 2.04927 2.05110 2.06483 2.06697 2.08417 Alpha virt. eigenvalues -- 2.09684 2.09713 2.10476 2.11565 2.12750 Alpha virt. eigenvalues -- 2.13220 2.13753 2.15482 2.16339 2.17770 Alpha virt. eigenvalues -- 2.19215 2.20165 2.21005 2.22363 2.22723 Alpha virt. eigenvalues -- 2.23664 2.24395 2.24990 2.26033 2.27231 Alpha virt. eigenvalues -- 2.28502 2.29581 2.30326 2.30643 2.33744 Alpha virt. eigenvalues -- 2.34097 2.34365 2.37292 2.37998 2.39199 Alpha virt. eigenvalues -- 2.40161 2.41853 2.43019 2.43641 2.45456 Alpha virt. eigenvalues -- 2.46280 2.47856 2.48510 2.49509 2.51755 Alpha virt. eigenvalues -- 2.53799 2.55352 2.56923 2.59057 2.59587 Alpha virt. eigenvalues -- 2.61146 2.62678 2.64947 2.65284 2.66906 Alpha virt. eigenvalues -- 2.69537 2.71851 2.73053 2.74165 2.76044 Alpha virt. eigenvalues -- 2.79275 2.82542 2.83865 2.85602 2.87420 Alpha virt. eigenvalues -- 2.89002 2.89938 2.91260 2.93007 2.94078 Alpha virt. eigenvalues -- 2.94943 2.98166 2.98265 3.01436 3.03026 Alpha virt. eigenvalues -- 3.04968 3.05266 3.06969 3.09120 3.10057 Alpha virt. eigenvalues -- 3.13173 3.17278 3.18788 3.19434 3.22023 Alpha virt. eigenvalues -- 3.22423 3.26058 3.27283 3.28162 3.30379 Alpha virt. eigenvalues -- 3.31339 3.32607 3.34125 3.35727 3.38071 Alpha virt. eigenvalues -- 3.39457 3.40048 3.43164 3.43584 3.44736 Alpha virt. eigenvalues -- 3.46099 3.47975 3.48268 3.49282 3.49941 Alpha virt. eigenvalues -- 3.51086 3.52384 3.52805 3.54137 3.54694 Alpha virt. eigenvalues -- 3.55350 3.56955 3.57621 3.58206 3.59752 Alpha virt. eigenvalues -- 3.61385 3.61583 3.62537 3.63527 3.65008 Alpha virt. eigenvalues -- 3.67791 3.68418 3.69022 3.69116 3.70620 Alpha virt. eigenvalues -- 3.71883 3.72813 3.73250 3.73853 3.75344 Alpha virt. eigenvalues -- 3.76759 3.77991 3.78414 3.79561 3.81252 Alpha virt. eigenvalues -- 3.82857 3.83978 3.84518 3.84923 3.86505 Alpha virt. eigenvalues -- 3.88082 3.88665 3.89364 3.90403 3.92070 Alpha virt. eigenvalues -- 3.92954 3.94589 3.95347 3.97427 3.98385 Alpha virt. eigenvalues -- 4.00053 4.00957 4.02532 4.03925 4.04714 Alpha virt. eigenvalues -- 4.05853 4.06645 4.07065 4.07861 4.10009 Alpha virt. eigenvalues -- 4.10782 4.11497 4.13496 4.14173 4.15368 Alpha virt. eigenvalues -- 4.16723 4.17343 4.18769 4.20059 4.21128 Alpha virt. eigenvalues -- 4.22274 4.24148 4.25303 4.25578 4.26345 Alpha virt. eigenvalues -- 4.28276 4.29918 4.31373 4.32169 4.34023 Alpha virt. eigenvalues -- 4.35567 4.36940 4.38135 4.41015 4.41834 Alpha virt. eigenvalues -- 4.43398 4.43759 4.45301 4.46036 4.48800 Alpha virt. eigenvalues -- 4.50206 4.51506 4.52630 4.53103 4.54355 Alpha virt. eigenvalues -- 4.56770 4.57546 4.58696 4.59494 4.61525 Alpha virt. eigenvalues -- 4.63417 4.64761 4.66767 4.67519 4.68558 Alpha virt. eigenvalues -- 4.70010 4.71484 4.72700 4.73148 4.75833 Alpha virt. eigenvalues -- 4.76630 4.77149 4.78842 4.79853 4.81649 Alpha virt. eigenvalues -- 4.83188 4.85257 4.86751 4.88663 4.89475 Alpha virt. eigenvalues -- 4.90329 4.91176 4.94202 4.94714 4.96940 Alpha virt. eigenvalues -- 4.98492 4.98928 5.01417 5.02017 5.04060 Alpha virt. eigenvalues -- 5.05693 5.06643 5.07240 5.08276 5.10259 Alpha virt. eigenvalues -- 5.12803 5.13527 5.14075 5.14511 5.15588 Alpha virt. eigenvalues -- 5.17680 5.19436 5.20840 5.21418 5.22410 Alpha virt. eigenvalues -- 5.24376 5.25505 5.26976 5.29409 5.32094 Alpha virt. eigenvalues -- 5.32692 5.34061 5.34273 5.34900 5.37872 Alpha virt. eigenvalues -- 5.39999 5.41939 5.42853 5.43833 5.44919 Alpha virt. eigenvalues -- 5.44972 5.46801 5.49878 5.53516 5.54907 Alpha virt. eigenvalues -- 5.56481 5.58082 5.58863 5.60461 5.63961 Alpha virt. eigenvalues -- 5.67113 5.69038 5.72521 5.74796 5.78845 Alpha virt. eigenvalues -- 5.82130 5.84399 5.85210 5.87276 5.88636 Alpha virt. eigenvalues -- 5.90980 5.95500 5.97861 5.99835 6.01484 Alpha virt. eigenvalues -- 6.04490 6.04871 6.07933 6.11008 6.13449 Alpha virt. eigenvalues -- 6.16418 6.18108 6.26895 6.35397 6.39572 Alpha virt. eigenvalues -- 6.43714 6.50752 6.54809 6.57007 6.58356 Alpha virt. eigenvalues -- 6.58741 6.60301 6.61699 6.65068 6.68173 Alpha virt. eigenvalues -- 6.68597 6.70593 6.73262 6.76237 6.79404 Alpha virt. eigenvalues -- 6.80079 6.85326 6.92329 6.99740 7.01461 Alpha virt. eigenvalues -- 7.04322 7.06546 7.09770 7.11139 7.12629 Alpha virt. eigenvalues -- 7.18362 7.22022 7.23190 7.33057 7.33838 Alpha virt. eigenvalues -- 7.37674 7.40423 7.50533 7.56337 7.58097 Alpha virt. eigenvalues -- 7.69089 7.79297 7.98957 8.00306 8.07256 Alpha virt. eigenvalues -- 8.34372 8.44904 14.32649 14.86975 16.94622 Alpha virt. eigenvalues -- 17.48988 17.65939 18.12350 18.23497 18.73961 Alpha virt. eigenvalues -- 19.38696 Beta occ. eigenvalues -- -19.32307 -19.30256 -19.25503 -10.35811 -10.34533 Beta occ. eigenvalues -- -10.30539 -10.30355 -10.28156 -10.28092 -1.23929 Beta occ. eigenvalues -- -1.13525 -0.97766 -0.91548 -0.87061 -0.79999 Beta occ. eigenvalues -- -0.76493 -0.71283 -0.67216 -0.61998 -0.59526 Beta occ. eigenvalues -- -0.57348 -0.56431 -0.54675 -0.53393 -0.51471 Beta occ. eigenvalues -- -0.48928 -0.48175 -0.47496 -0.46086 -0.45307 Beta occ. eigenvalues -- -0.44660 -0.43674 -0.41902 -0.39689 -0.36618 Beta occ. eigenvalues -- -0.34076 Beta virt. eigenvalues -- -0.04602 0.02831 0.03462 0.03884 0.04176 Beta virt. eigenvalues -- 0.05376 0.05415 0.05790 0.06122 0.06585 Beta virt. eigenvalues -- 0.07591 0.07919 0.08336 0.08579 0.10322 Beta virt. eigenvalues -- 0.10769 0.11198 0.11529 0.11852 0.11916 Beta virt. eigenvalues -- 0.12352 0.12783 0.13451 0.13850 0.14255 Beta virt. eigenvalues -- 0.14360 0.14505 0.14982 0.15342 0.15589 Beta virt. eigenvalues -- 0.16536 0.17112 0.17440 0.17946 0.18530 Beta virt. eigenvalues -- 0.18885 0.20150 0.20545 0.20685 0.21793 Beta virt. eigenvalues -- 0.22096 0.22846 0.22933 0.23059 0.23559 Beta virt. eigenvalues -- 0.24173 0.24760 0.25241 0.25593 0.26025 Beta virt. eigenvalues -- 0.26366 0.27205 0.27487 0.27757 0.28117 Beta virt. eigenvalues -- 0.28476 0.28871 0.29862 0.30493 0.30861 Beta virt. eigenvalues -- 0.31559 0.31905 0.32353 0.32472 0.33277 Beta virt. eigenvalues -- 0.33788 0.34224 0.34505 0.35331 0.35559 Beta virt. eigenvalues -- 0.36009 0.36574 0.37342 0.38006 0.38150 Beta virt. eigenvalues -- 0.38462 0.38898 0.39127 0.39622 0.39986 Beta virt. eigenvalues -- 0.40416 0.41095 0.41556 0.41683 0.42042 Beta virt. eigenvalues -- 0.42210 0.42957 0.43717 0.43950 0.44241 Beta virt. eigenvalues -- 0.44691 0.44834 0.45014 0.46285 0.46404 Beta virt. eigenvalues -- 0.46595 0.47099 0.47720 0.48061 0.48614 Beta virt. eigenvalues -- 0.49457 0.50369 0.50564 0.51115 0.51523 Beta virt. eigenvalues -- 0.52585 0.53068 0.53505 0.53825 0.54226 Beta virt. eigenvalues -- 0.54563 0.55129 0.55473 0.55594 0.55864 Beta virt. eigenvalues -- 0.56347 0.56783 0.57751 0.57902 0.58605 Beta virt. eigenvalues -- 0.59080 0.59850 0.60531 0.60969 0.61426 Beta virt. eigenvalues -- 0.61495 0.63033 0.63512 0.63849 0.64509 Beta virt. eigenvalues -- 0.65166 0.65583 0.66086 0.66735 0.67499 Beta virt. eigenvalues -- 0.68067 0.68750 0.69557 0.69729 0.71963 Beta virt. eigenvalues -- 0.72045 0.72642 0.73275 0.73528 0.74531 Beta virt. eigenvalues -- 0.75060 0.75855 0.76447 0.76872 0.77847 Beta virt. eigenvalues -- 0.78250 0.79279 0.79668 0.80327 0.81373 Beta virt. eigenvalues -- 0.81613 0.81925 0.82538 0.83224 0.83634 Beta virt. eigenvalues -- 0.84502 0.85062 0.85380 0.86460 0.87135 Beta virt. eigenvalues -- 0.87392 0.87857 0.88845 0.89299 0.90129 Beta virt. eigenvalues -- 0.90311 0.91554 0.91639 0.92320 0.92906 Beta virt. eigenvalues -- 0.92992 0.93415 0.94013 0.95231 0.95684 Beta virt. eigenvalues -- 0.95919 0.96569 0.97400 0.98091 0.98724 Beta virt. eigenvalues -- 0.99589 0.99997 1.00559 1.01033 1.01683 Beta virt. eigenvalues -- 1.02550 1.02979 1.03450 1.03929 1.04274 Beta virt. eigenvalues -- 1.05219 1.05331 1.06075 1.06654 1.07935 Beta virt. eigenvalues -- 1.08649 1.09327 1.09721 1.10896 1.11344 Beta virt. eigenvalues -- 1.12140 1.12477 1.13728 1.14083 1.14718 Beta virt. eigenvalues -- 1.15536 1.15757 1.16983 1.17179 1.18109 Beta virt. eigenvalues -- 1.18217 1.19057 1.19901 1.20572 1.21343 Beta virt. eigenvalues -- 1.21878 1.22018 1.23585 1.24381 1.25795 Beta virt. eigenvalues -- 1.26076 1.27324 1.27820 1.28329 1.28761 Beta virt. eigenvalues -- 1.29633 1.30872 1.31186 1.31815 1.32448 Beta virt. eigenvalues -- 1.33432 1.34040 1.34161 1.35141 1.36109 Beta virt. eigenvalues -- 1.36691 1.37166 1.37403 1.38148 1.38894 Beta virt. eigenvalues -- 1.39765 1.40841 1.41686 1.42528 1.43140 Beta virt. eigenvalues -- 1.43235 1.44261 1.44914 1.45628 1.46732 Beta virt. eigenvalues -- 1.47267 1.48059 1.48390 1.48806 1.50169 Beta virt. eigenvalues -- 1.50284 1.51809 1.52011 1.52730 1.53624 Beta virt. eigenvalues -- 1.54016 1.54642 1.55442 1.55891 1.56927 Beta virt. eigenvalues -- 1.57995 1.58282 1.58821 1.60127 1.61301 Beta virt. eigenvalues -- 1.61832 1.62687 1.62980 1.63530 1.63764 Beta virt. eigenvalues -- 1.64716 1.64849 1.65069 1.65994 1.67140 Beta virt. eigenvalues -- 1.67618 1.68443 1.69451 1.69699 1.70039 Beta virt. eigenvalues -- 1.70550 1.71682 1.72203 1.72788 1.73957 Beta virt. eigenvalues -- 1.74331 1.75471 1.75728 1.76403 1.77322 Beta virt. eigenvalues -- 1.78177 1.78387 1.79481 1.79819 1.80269 Beta virt. eigenvalues -- 1.81236 1.82738 1.83029 1.83754 1.84542 Beta virt. eigenvalues -- 1.85391 1.85604 1.87246 1.88293 1.88923 Beta virt. eigenvalues -- 1.89537 1.90391 1.91985 1.92436 1.93215 Beta virt. eigenvalues -- 1.94371 1.95987 1.96858 1.97541 1.98419 Beta virt. eigenvalues -- 1.99469 2.00997 2.01380 2.02095 2.02902 Beta virt. eigenvalues -- 2.04095 2.05048 2.05285 2.06584 2.06906 Beta virt. eigenvalues -- 2.08515 2.09778 2.09874 2.10640 2.11740 Beta virt. eigenvalues -- 2.13027 2.13487 2.13918 2.15607 2.16440 Beta virt. eigenvalues -- 2.17865 2.19413 2.20287 2.21276 2.22505 Beta virt. eigenvalues -- 2.22947 2.23933 2.24597 2.25347 2.26255 Beta virt. eigenvalues -- 2.27412 2.28696 2.29774 2.30455 2.30942 Beta virt. eigenvalues -- 2.33995 2.34385 2.34530 2.37537 2.38292 Beta virt. eigenvalues -- 2.39514 2.40385 2.42029 2.43263 2.43808 Beta virt. eigenvalues -- 2.45698 2.46521 2.48050 2.48711 2.49844 Beta virt. eigenvalues -- 2.52132 2.53986 2.55673 2.57300 2.59316 Beta virt. eigenvalues -- 2.59958 2.61408 2.62894 2.65349 2.65521 Beta virt. eigenvalues -- 2.67109 2.69761 2.72158 2.73375 2.74411 Beta virt. eigenvalues -- 2.76231 2.79524 2.82757 2.84086 2.85869 Beta virt. eigenvalues -- 2.87672 2.89233 2.90121 2.91527 2.93180 Beta virt. eigenvalues -- 2.94322 2.95222 2.98519 2.98694 3.01683 Beta virt. eigenvalues -- 3.03435 3.05277 3.05447 3.07157 3.09358 Beta virt. eigenvalues -- 3.10231 3.13568 3.17581 3.19048 3.19688 Beta virt. eigenvalues -- 3.22302 3.22915 3.26379 3.27642 3.28435 Beta virt. eigenvalues -- 3.30539 3.31709 3.32854 3.34351 3.36051 Beta virt. eigenvalues -- 3.38227 3.39710 3.40214 3.43231 3.43789 Beta virt. eigenvalues -- 3.44952 3.46318 3.48209 3.48746 3.49509 Beta virt. eigenvalues -- 3.50257 3.51376 3.52571 3.52887 3.54273 Beta virt. eigenvalues -- 3.54988 3.55552 3.57171 3.57923 3.58464 Beta virt. eigenvalues -- 3.60158 3.61590 3.61944 3.62825 3.63914 Beta virt. eigenvalues -- 3.65192 3.67924 3.68556 3.69208 3.69582 Beta virt. eigenvalues -- 3.70809 3.72054 3.73076 3.73484 3.74145 Beta virt. eigenvalues -- 3.75681 3.77152 3.78315 3.78579 3.79698 Beta virt. eigenvalues -- 3.81499 3.83125 3.84169 3.84892 3.85167 Beta virt. eigenvalues -- 3.86728 3.88234 3.88915 3.89674 3.90784 Beta virt. eigenvalues -- 3.92278 3.93169 3.94883 3.95491 3.97697 Beta virt. eigenvalues -- 3.98717 4.00438 4.01341 4.02892 4.04632 Beta virt. eigenvalues -- 4.04908 4.05991 4.06883 4.07246 4.07982 Beta virt. eigenvalues -- 4.10348 4.10986 4.12110 4.13614 4.14438 Beta virt. eigenvalues -- 4.15727 4.16961 4.17597 4.19079 4.20345 Beta virt. eigenvalues -- 4.21386 4.22549 4.24437 4.25549 4.26143 Beta virt. eigenvalues -- 4.26505 4.28442 4.30461 4.31541 4.32346 Beta virt. eigenvalues -- 4.34298 4.35739 4.37500 4.38297 4.41202 Beta virt. eigenvalues -- 4.42005 4.43579 4.43986 4.45460 4.46268 Beta virt. eigenvalues -- 4.48904 4.50498 4.51686 4.52813 4.53255 Beta virt. eigenvalues -- 4.54592 4.56972 4.57644 4.58924 4.59727 Beta virt. eigenvalues -- 4.61681 4.63655 4.64851 4.66994 4.67799 Beta virt. eigenvalues -- 4.68734 4.70146 4.71648 4.73175 4.73578 Beta virt. eigenvalues -- 4.76149 4.76800 4.77401 4.79117 4.79937 Beta virt. eigenvalues -- 4.81789 4.83420 4.85477 4.87024 4.88770 Beta virt. eigenvalues -- 4.89600 4.90479 4.91419 4.94395 4.94863 Beta virt. eigenvalues -- 4.97113 4.98937 4.99102 5.01512 5.02308 Beta virt. eigenvalues -- 5.04263 5.05854 5.06785 5.07495 5.08518 Beta virt. eigenvalues -- 5.10565 5.13035 5.13659 5.14188 5.14738 Beta virt. eigenvalues -- 5.15729 5.17873 5.19748 5.20981 5.21666 Beta virt. eigenvalues -- 5.22575 5.24517 5.25719 5.27133 5.29682 Beta virt. eigenvalues -- 5.32213 5.32884 5.34230 5.34377 5.35100 Beta virt. eigenvalues -- 5.38041 5.40202 5.42182 5.42989 5.44034 Beta virt. eigenvalues -- 5.45062 5.45214 5.46935 5.50119 5.53815 Beta virt. eigenvalues -- 5.55181 5.56628 5.58442 5.58967 5.60674 Beta virt. eigenvalues -- 5.64238 5.67404 5.69439 5.72912 5.75078 Beta virt. eigenvalues -- 5.79789 5.82324 5.84861 5.85606 5.87443 Beta virt. eigenvalues -- 5.88836 5.91072 5.95582 5.98058 6.00038 Beta virt. eigenvalues -- 6.01720 6.04701 6.05089 6.08224 6.11083 Beta virt. eigenvalues -- 6.13632 6.16646 6.18537 6.27572 6.35883 Beta virt. eigenvalues -- 6.40658 6.44725 6.50946 6.55555 6.57426 Beta virt. eigenvalues -- 6.58497 6.58975 6.60613 6.62130 6.65483 Beta virt. eigenvalues -- 6.68314 6.69157 6.71264 6.74197 6.76320 Beta virt. eigenvalues -- 6.79675 6.80732 6.85595 6.94074 7.00266 Beta virt. eigenvalues -- 7.02211 7.05539 7.07115 7.10254 7.12346 Beta virt. eigenvalues -- 7.13131 7.19569 7.22207 7.25059 7.34331 Beta virt. eigenvalues -- 7.34617 7.38024 7.41132 7.52332 7.56680 Beta virt. eigenvalues -- 7.59978 7.69172 7.80403 7.98991 8.02173 Beta virt. eigenvalues -- 8.09283 8.34394 8.45406 14.33894 14.87386 Beta virt. eigenvalues -- 16.94650 17.49064 17.66137 18.12722 18.23565 Beta virt. eigenvalues -- 18.74079 19.39161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.892558 0.432608 0.437300 0.456991 -0.427974 0.138025 2 H 0.432608 0.359083 0.009314 0.000781 0.002712 -0.014607 3 H 0.437300 0.009314 0.369209 -0.010311 -0.086662 -0.030522 4 H 0.456991 0.000781 -0.010311 0.402737 -0.007632 0.000510 5 C -0.427974 0.002712 -0.086662 -0.007632 5.862241 -0.025752 6 C 0.138025 -0.014607 -0.030522 0.000510 -0.025752 7.204534 7 H 0.015997 -0.018855 -0.002081 0.000654 -0.138231 0.342708 8 H -0.132803 0.004132 -0.034356 -0.000524 0.036804 -0.133876 9 C -0.011095 0.009530 0.004031 -0.004589 0.107131 -0.415966 10 H -0.001001 0.001158 -0.001384 -0.000791 -0.022118 0.044423 11 H -0.003864 0.000599 0.000780 -0.000152 -0.006973 -0.185273 12 C 0.007312 0.001495 0.003095 0.000982 -0.022261 0.111370 13 H 0.002749 0.000200 0.000182 0.000124 -0.001358 0.026868 14 H -0.005877 -0.000020 -0.000100 0.000087 0.003555 -0.038967 15 C -0.163077 -0.045646 0.019511 -0.035131 -0.958284 -0.134831 16 H 0.017565 -0.001544 0.004018 -0.001231 -0.102259 -0.052379 17 H -0.054998 -0.007138 -0.002152 -0.003934 -0.099894 -0.028696 18 H -0.025889 -0.003807 0.000519 -0.013022 -0.085214 0.005132 19 O 0.022041 0.003491 -0.002831 -0.026176 -0.641812 0.082559 20 H 0.025692 -0.002641 0.011594 0.010905 0.044701 -0.005419 21 O 0.003507 0.000006 -0.000945 0.000110 -0.014179 0.057182 22 O -0.007375 0.001915 0.006588 0.000140 0.028157 -0.269333 7 8 9 10 11 12 1 C 0.015997 -0.132803 -0.011095 -0.001001 -0.003864 0.007312 2 H -0.018855 0.004132 0.009530 0.001158 0.000599 0.001495 3 H -0.002081 -0.034356 0.004031 -0.001384 0.000780 0.003095 4 H 0.000654 -0.000524 -0.004589 -0.000791 -0.000152 0.000982 5 C -0.138231 0.036804 0.107131 -0.022118 -0.006973 -0.022261 6 C 0.342708 -0.133876 -0.415966 0.044423 -0.185273 0.111370 7 H 1.062337 -0.336372 -0.265971 -0.008555 -0.097285 0.005283 8 H -0.336372 0.999699 0.085468 0.001244 0.043404 -0.070094 9 C -0.265971 0.085468 6.317703 0.348626 0.583122 -0.097870 10 H -0.008555 0.001244 0.348626 0.382855 -0.053853 -0.014011 11 H -0.097285 0.043404 0.583122 -0.053853 0.663731 -0.041722 12 C 0.005283 -0.070094 -0.097870 -0.014011 -0.041722 5.594636 13 H 0.007876 -0.011471 -0.095114 0.001590 -0.040070 0.457549 14 H -0.014685 0.037295 0.039946 -0.024942 0.039763 0.261540 15 C 0.012104 0.030731 -0.105580 -0.013479 0.001180 0.006238 16 H 0.006126 -0.001845 -0.015385 -0.001722 -0.005772 0.002679 17 H 0.003710 0.008027 -0.000889 -0.001388 -0.000993 -0.000929 18 H 0.000039 0.001233 0.000543 0.000374 0.000063 -0.000839 19 O 0.023082 0.015638 0.060620 0.029731 -0.006250 -0.042140 20 H 0.004075 -0.047540 -0.011729 -0.003001 0.002214 0.030684 21 O 0.028039 0.007895 0.069302 0.003853 -0.039810 -0.126306 22 O -0.056837 -0.031767 0.023071 0.002589 0.012675 0.005168 13 14 15 16 17 18 1 C 0.002749 -0.005877 -0.163077 0.017565 -0.054998 -0.025889 2 H 0.000200 -0.000020 -0.045646 -0.001544 -0.007138 -0.003807 3 H 0.000182 -0.000100 0.019511 0.004018 -0.002152 0.000519 4 H 0.000124 0.000087 -0.035131 -0.001231 -0.003934 -0.013022 5 C -0.001358 0.003555 -0.958284 -0.102259 -0.099894 -0.085214 6 C 0.026868 -0.038967 -0.134831 -0.052379 -0.028696 0.005132 7 H 0.007876 -0.014685 0.012104 0.006126 0.003710 0.000039 8 H -0.011471 0.037295 0.030731 -0.001845 0.008027 0.001233 9 C -0.095114 0.039946 -0.105580 -0.015385 -0.000889 0.000543 10 H 0.001590 -0.024942 -0.013479 -0.001722 -0.001388 0.000374 11 H -0.040070 0.039763 0.001180 -0.005772 -0.000993 0.000063 12 C 0.457549 0.261540 0.006238 0.002679 -0.000929 -0.000839 13 H 0.490190 -0.075143 0.000594 0.001217 -0.000071 -0.000094 14 H -0.075143 0.467962 0.010255 0.001301 0.000079 -0.000123 15 C 0.000594 0.010255 7.345261 0.481918 0.511198 0.482856 16 H 0.001217 0.001301 0.481918 0.403906 -0.002258 0.009627 17 H -0.000071 0.000079 0.511198 -0.002258 0.381195 0.018215 18 H -0.000094 -0.000123 0.482856 0.009627 0.018215 0.349262 19 O -0.002756 -0.021266 -0.001603 0.003506 0.006143 0.018619 20 H 0.002557 -0.002864 -0.032851 -0.005900 -0.000082 -0.004557 21 O -0.016857 0.014417 -0.004821 -0.000314 -0.000153 -0.000209 22 O -0.003948 -0.002552 -0.004420 -0.000497 -0.000077 0.000138 19 20 21 22 1 C 0.022041 0.025692 0.003507 -0.007375 2 H 0.003491 -0.002641 0.000006 0.001915 3 H -0.002831 0.011594 -0.000945 0.006588 4 H -0.026176 0.010905 0.000110 0.000140 5 C -0.641812 0.044701 -0.014179 0.028157 6 C 0.082559 -0.005419 0.057182 -0.269333 7 H 0.023082 0.004075 0.028039 -0.056837 8 H 0.015638 -0.047540 0.007895 -0.031767 9 C 0.060620 -0.011729 0.069302 0.023071 10 H 0.029731 -0.003001 0.003853 0.002589 11 H -0.006250 0.002214 -0.039810 0.012675 12 C -0.042140 0.030684 -0.126306 0.005168 13 H -0.002756 0.002557 -0.016857 -0.003948 14 H -0.021266 -0.002864 0.014417 -0.002552 15 C -0.001603 -0.032851 -0.004821 -0.004420 16 H 0.003506 -0.005900 -0.000314 -0.000497 17 H 0.006143 -0.000082 -0.000153 -0.000077 18 H 0.018619 -0.004557 -0.000209 0.000138 19 O 9.358167 0.079981 0.006358 0.016114 20 H 0.079981 0.730723 -0.006020 0.005897 21 O 0.006358 -0.006020 8.715888 -0.282225 22 O 0.016114 0.005897 -0.282225 9.063661 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.020261 0.001617 0.000155 -0.000299 -0.005536 0.019448 2 H 0.001617 0.001192 0.000766 -0.000035 -0.001059 -0.002017 3 H 0.000155 0.000766 0.000975 -0.001080 0.001665 -0.000156 4 H -0.000299 -0.000035 -0.001080 0.002404 0.000971 0.000074 5 C -0.005536 -0.001059 0.001665 0.000971 0.034918 -0.075367 6 C 0.019448 -0.002017 -0.000156 0.000074 -0.075367 0.989051 7 H 0.010267 -0.000457 -0.000599 0.000267 -0.015573 0.101072 8 H -0.015801 0.000688 0.001404 -0.000280 0.032636 -0.189903 9 C 0.000677 0.000498 -0.000025 -0.000037 0.023675 -0.125614 10 H 0.000262 0.000033 0.000114 -0.000016 0.005398 -0.005708 11 H -0.000798 0.000069 -0.000242 0.000007 -0.002529 -0.016065 12 C 0.000955 -0.000031 0.000493 -0.000054 -0.002390 0.053954 13 H -0.000012 -0.000018 0.000049 0.000002 0.000402 0.002434 14 H -0.000584 0.000003 -0.000173 0.000003 -0.000204 -0.014910 15 C -0.009175 -0.001537 -0.000111 -0.001537 -0.026658 0.019252 16 H 0.001610 -0.000111 0.000077 0.000084 0.005602 -0.008547 17 H -0.000989 -0.000227 -0.000024 -0.000124 -0.003185 -0.001610 18 H -0.001685 -0.000133 -0.000067 -0.000429 -0.004738 0.003689 19 O 0.000518 0.000238 -0.000164 0.000149 0.001017 0.003636 20 H 0.001640 -0.000124 -0.000053 -0.000086 -0.007078 0.019648 21 O 0.001191 0.000050 0.000148 -0.000026 0.000742 0.036293 22 O -0.007228 -0.000277 -0.001298 0.000376 0.003930 -0.165914 7 8 9 10 11 12 1 C 0.010267 -0.015801 0.000677 0.000262 -0.000798 0.000955 2 H -0.000457 0.000688 0.000498 0.000033 0.000069 -0.000031 3 H -0.000599 0.001404 -0.000025 0.000114 -0.000242 0.000493 4 H 0.000267 -0.000280 -0.000037 -0.000016 0.000007 -0.000054 5 C -0.015573 0.032636 0.023675 0.005398 -0.002529 -0.002390 6 C 0.101072 -0.189903 -0.125614 -0.005708 -0.016065 0.053954 7 H -0.040099 -0.009464 0.001613 0.003604 -0.009570 0.001743 8 H -0.009464 -0.078061 0.030871 -0.004751 0.015464 -0.019156 9 C 0.001613 0.030871 0.045165 0.016723 0.006314 -0.027230 10 H 0.003604 -0.004751 0.016723 0.015469 -0.003621 -0.001098 11 H -0.009570 0.015464 0.006314 -0.003621 0.009831 -0.006008 12 C 0.001743 -0.019156 -0.027230 -0.001098 -0.006008 0.062342 13 H -0.000105 -0.002115 -0.003188 0.001190 -0.001710 0.005068 14 H -0.001732 0.010000 0.008343 -0.001666 0.002047 -0.008905 15 C -0.005933 0.006375 -0.011152 -0.001531 0.000302 0.000097 16 H 0.002361 -0.002009 0.003787 0.000403 -0.000226 -0.000440 17 H -0.000485 0.001103 -0.001218 -0.000303 0.000082 0.000089 18 H -0.001007 0.000628 -0.001276 0.000188 -0.000078 0.000156 19 O -0.000732 -0.000115 -0.000798 -0.000477 0.000548 0.000112 20 H 0.002069 -0.005830 -0.000552 0.000155 -0.000751 0.002732 21 O 0.006163 -0.016488 -0.004868 0.000839 -0.005613 -0.010371 22 O -0.027246 0.066595 0.017730 -0.000124 0.007921 -0.014638 13 14 15 16 17 18 1 C -0.000012 -0.000584 -0.009175 0.001610 -0.000989 -0.001685 2 H -0.000018 0.000003 -0.001537 -0.000111 -0.000227 -0.000133 3 H 0.000049 -0.000173 -0.000111 0.000077 -0.000024 -0.000067 4 H 0.000002 0.000003 -0.001537 0.000084 -0.000124 -0.000429 5 C 0.000402 -0.000204 -0.026658 0.005602 -0.003185 -0.004738 6 C 0.002434 -0.014910 0.019252 -0.008547 -0.001610 0.003689 7 H -0.000105 -0.001732 -0.005933 0.002361 -0.000485 -0.001007 8 H -0.002115 0.010000 0.006375 -0.002009 0.001103 0.000628 9 C -0.003188 0.008343 -0.011152 0.003787 -0.001218 -0.001276 10 H 0.001190 -0.001666 -0.001531 0.000403 -0.000303 0.000188 11 H -0.001710 0.002047 0.000302 -0.000226 0.000082 -0.000078 12 C 0.005068 -0.008905 0.000097 -0.000440 0.000089 0.000156 13 H -0.001129 -0.001155 0.000096 -0.000038 0.000006 0.000017 14 H -0.001155 0.001848 0.000312 -0.000181 0.000065 -0.000028 15 C 0.000096 0.000312 0.061222 -0.005690 0.004771 0.009163 16 H -0.000038 -0.000181 -0.005690 0.001910 0.001289 -0.002642 17 H 0.000006 0.000065 0.004771 0.001289 0.002307 -0.000424 18 H 0.000017 -0.000028 0.009163 -0.002642 -0.000424 0.006376 19 O -0.000180 0.000471 -0.002591 -0.000156 0.000010 -0.000546 20 H 0.000148 -0.001951 -0.000587 0.000575 -0.000110 0.000086 21 O -0.000281 -0.002361 -0.000848 0.000058 -0.000099 -0.000008 22 O -0.000887 0.006866 0.002798 -0.000093 0.000371 -0.000048 19 20 21 22 1 C 0.000518 0.001640 0.001191 -0.007228 2 H 0.000238 -0.000124 0.000050 -0.000277 3 H -0.000164 -0.000053 0.000148 -0.001298 4 H 0.000149 -0.000086 -0.000026 0.000376 5 C 0.001017 -0.007078 0.000742 0.003930 6 C 0.003636 0.019648 0.036293 -0.165914 7 H -0.000732 0.002069 0.006163 -0.027246 8 H -0.000115 -0.005830 -0.016488 0.066595 9 C -0.000798 -0.000552 -0.004868 0.017730 10 H -0.000477 0.000155 0.000839 -0.000124 11 H 0.000548 -0.000751 -0.005613 0.007921 12 C 0.000112 0.002732 -0.010371 -0.014638 13 H -0.000180 0.000148 -0.000281 -0.000887 14 H 0.000471 -0.001951 -0.002361 0.006866 15 C -0.002591 -0.000587 -0.000848 0.002798 16 H -0.000156 0.000575 0.000058 -0.000093 17 H 0.000010 -0.000110 -0.000099 0.000371 18 H -0.000546 0.000086 -0.000008 -0.000048 19 O 0.000789 0.001722 0.000120 -0.001605 20 H 0.001722 0.000743 0.001073 -0.009240 21 O 0.000120 0.001073 0.112039 -0.043113 22 O -0.001605 -0.009240 -0.043113 0.543974 Mulliken charges and spin densities: 1 2 1 C -1.618393 0.016496 2 H 0.267234 -0.000871 3 H 0.305202 0.001852 4 H 0.229472 0.000335 5 C 2.555303 -0.033360 6 C -0.677690 0.642742 7 H 0.426839 0.016157 8 H 0.529077 -0.178209 9 C -0.624907 -0.020559 10 H 0.329802 0.025083 11 H 0.134487 -0.004627 12 C -0.071858 0.037424 13 H 0.255185 -0.001406 14 H 0.310339 -0.003893 15 C -1.402122 0.037036 16 H 0.259244 -0.002377 17 H 0.275084 0.001295 18 H 0.247137 0.007194 19 O -0.981215 0.001968 20 H 0.173581 0.004231 21 O -0.414720 0.074638 22 O -0.507081 0.378850 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.816484 0.017812 5 C 2.555303 -0.033360 6 C -0.250851 0.658899 9 C -0.160618 -0.000102 12 C 0.493666 0.032126 15 C -0.620658 0.043148 19 O -0.807633 0.006199 21 O -0.414720 0.074638 22 O 0.021996 0.200641 APT charges: 1 1 C -0.011240 2 H -0.000786 3 H -0.003543 4 H -0.008150 5 C 0.401109 6 C 0.232653 7 H -0.024593 8 H -0.157059 9 C -0.087182 10 H 0.034190 11 H -0.021597 12 C 0.400821 13 H 0.001423 14 H -0.015189 15 C 0.003532 16 H -0.003275 17 H 0.007927 18 H -0.017752 19 O -0.600827 20 H 0.248382 21 O -0.416226 22 O 0.037380 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023719 5 C 0.401109 6 C 0.208060 9 C -0.074588 12 C 0.387056 15 C -0.009568 19 O -0.352445 21 O -0.416226 22 O -0.119678 Electronic spatial extent (au): = 1331.0847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3721 Y= -1.8948 Z= -1.0372 Tot= 2.5591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2374 YY= -55.9376 ZZ= -56.8641 XY= 6.0481 XZ= -4.0424 YZ= 1.3954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8910 YY= 1.4088 ZZ= 0.4823 XY= 6.0481 XZ= -4.0424 YZ= 1.3954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2161 YYY= 0.5830 ZZZ= -1.3131 XYY= -2.2378 XXY= -11.1148 XXZ= 3.6348 XZZ= -8.0461 YZZ= 3.7367 YYZ= 4.1765 XYZ= -0.1370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1094.3980 YYYY= -414.9684 ZZZZ= -220.1988 XXXY= 23.9240 XXXZ= -1.9195 YYYX= 1.0351 YYYZ= 0.9273 ZZZX= -8.2206 ZZZY= 7.4410 XXYY= -250.4098 XXZZ= -219.7126 YYZZ= -105.1382 XXYZ= 0.3540 YYXZ= 2.8955 ZZXY= -1.0819 N-N= 5.145263874233D+02 E-N=-2.109227017774D+03 KE= 4.592839045711D+02 Exact polarizability: 112.491 -1.874 90.828 -5.937 0.778 79.151 Approx polarizability: 108.267 -3.338 101.175 -5.123 1.217 91.509 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00728 8.17946 2.91863 2.72837 2 H(1) -0.00013 -0.58847 -0.20998 -0.19629 3 H(1) -0.00023 -1.03776 -0.37030 -0.34616 4 H(1) -0.00013 -0.59893 -0.21371 -0.19978 5 C(13) -0.01319 -14.82585 -5.29023 -4.94537 6 C(13) 0.06675 75.03433 26.77412 25.02876 7 H(1) -0.00326 -14.57799 -5.20179 -4.86269 8 H(1) -0.02186 -97.71001 -34.86536 -32.59255 9 C(13) -0.00108 -1.21233 -0.43259 -0.40439 10 H(1) 0.01468 65.63834 23.42139 21.89459 11 H(1) 0.00062 2.75446 0.98286 0.91879 12 C(13) 0.00415 4.66283 1.66382 1.55535 13 H(1) -0.00061 -2.72360 -0.97185 -0.90849 14 H(1) 0.00073 3.24710 1.15865 1.08312 15 C(13) 0.02122 23.85866 8.51336 7.95839 16 H(1) -0.00050 -2.22010 -0.79219 -0.74055 17 H(1) 0.00015 0.67963 0.24251 0.22670 18 H(1) 0.00278 12.44520 4.44076 4.15127 19 O(17) 0.00501 -3.03592 -1.08329 -1.01267 20 H(1) 0.00010 0.43824 0.15638 0.14618 21 O(17) 0.02009 -12.17802 -4.34542 -4.06215 22 O(17) 0.04274 -25.90670 -9.24415 -8.64154 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008466 0.000049 -0.008515 2 Atom 0.004448 -0.001222 -0.003226 3 Atom 0.002233 0.003624 -0.005857 4 Atom 0.003055 -0.001036 -0.002019 5 Atom 0.006470 -0.007323 0.000853 6 Atom -0.032312 0.347873 -0.315561 7 Atom -0.027653 -0.014541 0.042194 8 Atom 0.051560 0.021874 -0.073434 9 Atom -0.010425 0.029754 -0.019329 10 Atom -0.004659 0.006154 -0.001494 11 Atom -0.000968 0.005704 -0.004737 12 Atom 0.020816 -0.001841 -0.018976 13 Atom 0.001651 0.003474 -0.005124 14 Atom -0.003951 -0.001712 0.005662 15 Atom 0.013007 0.005510 -0.018517 16 Atom 0.001269 0.002818 -0.004087 17 Atom 0.005112 -0.003564 -0.001547 18 Atom 0.003379 -0.001700 -0.001678 19 Atom -0.004802 -0.010149 0.014952 20 Atom -0.001746 -0.005658 0.007404 21 Atom 0.054874 -0.153133 0.098260 22 Atom 0.330383 -0.168141 -0.162242 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.012212 -0.001188 -0.001128 2 Atom 0.004364 -0.002725 -0.001307 3 Atom 0.005889 0.001091 0.002021 4 Atom 0.002451 0.001903 0.000918 5 Atom -0.009807 0.015861 -0.006720 6 Atom -0.462181 -0.088222 0.132168 7 Atom -0.018083 -0.016411 -0.007407 8 Atom -0.140573 -0.080117 0.064498 9 Atom -0.013484 -0.008075 0.008293 10 Atom 0.000851 0.001453 -0.005985 11 Atom 0.005493 0.002900 0.004131 12 Atom -0.028529 -0.031852 0.013073 13 Atom 0.005701 -0.002961 -0.002184 14 Atom 0.000008 -0.001967 -0.005485 15 Atom -0.030675 0.009816 -0.009037 16 Atom -0.003412 0.002405 -0.003611 17 Atom -0.004700 -0.003258 0.002233 18 Atom -0.000288 0.003940 0.000873 19 Atom -0.000516 0.007789 0.002651 20 Atom -0.000980 0.005958 0.002602 21 Atom -0.178468 -0.319772 0.136892 22 Atom -0.946518 -0.940494 0.738796 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -1.190 -0.425 -0.397 -0.3953 0.6265 0.6717 1 C(13) Bbb -0.0084 -1.128 -0.403 -0.376 0.4289 -0.5208 0.7381 Bcc 0.0173 2.318 0.827 0.773 0.8123 0.5799 -0.0628 Baa -0.0041 -2.190 -0.781 -0.731 0.3557 -0.1181 0.9271 2 H(1) Bbb -0.0035 -1.894 -0.676 -0.632 -0.3917 0.8818 0.2626 Bcc 0.0077 4.084 1.457 1.362 0.8486 0.4565 -0.2674 Baa -0.0063 -3.346 -1.194 -1.116 0.0217 -0.2124 0.9769 3 H(1) Bbb -0.0029 -1.557 -0.556 -0.519 0.7576 -0.6341 -0.1547 Bcc 0.0092 4.904 1.750 1.636 0.6523 0.7435 0.1471 Baa -0.0027 -1.425 -0.508 -0.475 -0.2452 -0.1685 0.9547 4 H(1) Bbb -0.0022 -1.164 -0.415 -0.388 -0.4372 0.8982 0.0462 Bcc 0.0049 2.589 0.924 0.864 0.8653 0.4060 0.2939 Baa -0.0132 -1.776 -0.634 -0.593 0.6713 0.5556 -0.4906 5 C(13) Bbb -0.0110 -1.473 -0.526 -0.491 -0.1569 0.7535 0.6385 Bcc 0.0242 3.249 1.159 1.084 0.7244 -0.3516 0.5930 Baa -0.3420 -45.897 -16.377 -15.310 0.7902 0.5717 -0.2207 6 C(13) Bbb -0.3408 -45.731 -16.318 -15.254 0.2709 -0.0029 0.9626 Bcc 0.6828 91.628 32.695 30.564 -0.5497 0.8205 0.1572 Baa -0.0440 -23.463 -8.372 -7.826 0.8111 0.5491 0.2017 7 H(1) Bbb -0.0021 -1.108 -0.395 -0.370 -0.5485 0.8337 -0.0638 Bcc 0.0461 24.571 8.768 8.196 -0.2032 -0.0588 0.9774 Baa -0.1133 -60.458 -21.573 -20.167 0.5608 0.1998 0.8035 8 H(1) Bbb -0.1014 -54.090 -19.301 -18.042 0.4356 0.7541 -0.4915 Bcc 0.2147 114.548 40.874 38.209 0.7041 -0.6257 -0.3358 Baa -0.0241 -3.234 -1.154 -1.079 0.5033 -0.0071 0.8641 9 C(13) Bbb -0.0117 -1.570 -0.560 -0.524 0.8086 0.3566 -0.4680 Bcc 0.0358 4.804 1.714 1.602 -0.3049 0.9342 0.1852 Baa -0.0064 -3.415 -1.218 -1.139 0.6952 -0.3472 -0.6295 10 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.7189 0.3315 0.6110 Bcc 0.0094 5.032 1.796 1.679 0.0035 0.8772 -0.4800 Baa -0.0065 -3.463 -1.236 -1.155 -0.3179 -0.1726 0.9323 11 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 0.8206 -0.5427 0.1793 Bcc 0.0105 5.579 1.991 1.861 0.4750 0.8220 0.3141 Baa -0.0369 -4.951 -1.767 -1.651 0.5208 0.1080 0.8468 12 C(13) Bbb -0.0187 -2.504 -0.893 -0.835 0.3609 0.8711 -0.3330 Bcc 0.0556 7.455 2.660 2.487 0.7737 -0.4790 -0.4147 Baa -0.0062 -3.327 -1.187 -1.110 0.3468 0.0073 0.9379 13 H(1) Bbb -0.0030 -1.599 -0.571 -0.533 -0.6840 0.6862 0.2476 Bcc 0.0092 4.926 1.758 1.643 0.6418 0.7274 -0.2430 Baa -0.0053 -2.853 -1.018 -0.952 0.6122 0.6586 0.4375 14 H(1) Bbb -0.0035 -1.854 -0.662 -0.618 0.7790 -0.5973 -0.1909 Bcc 0.0088 4.707 1.680 1.570 -0.1356 -0.4576 0.8787 Baa -0.0218 -2.926 -1.044 -0.976 0.4750 0.7068 0.5242 15 C(13) Bbb -0.0212 -2.851 -1.017 -0.951 -0.4896 -0.2827 0.8248 Bcc 0.0431 5.777 2.061 1.927 0.7312 -0.6484 0.2118 Baa -0.0058 -3.079 -1.099 -1.027 -0.1590 0.3283 0.9311 16 H(1) Bbb -0.0014 -0.763 -0.272 -0.254 0.8058 0.5881 -0.0697 Bcc 0.0072 3.841 1.371 1.281 -0.5705 0.7392 -0.3580 Baa -0.0058 -3.094 -1.104 -1.032 0.3256 0.9166 -0.2318 17 H(1) Bbb -0.0029 -1.522 -0.543 -0.508 0.4177 0.0805 0.9050 Bcc 0.0087 4.616 1.647 1.540 0.8482 -0.3916 -0.3567 Baa -0.0042 -2.222 -0.793 -0.741 -0.4449 -0.3448 0.8265 18 H(1) Bbb -0.0014 -0.732 -0.261 -0.244 -0.1852 0.9384 0.2918 Bcc 0.0055 2.954 1.054 0.985 0.8762 0.0232 0.4814 Baa -0.0109 0.788 0.281 0.263 0.3260 0.9254 -0.1932 19 O(17) Bbb -0.0070 0.504 0.180 0.168 0.8887 -0.3697 -0.2711 Bcc 0.0178 -1.292 -0.461 -0.431 0.3223 0.0834 0.9429 Baa -0.0074 -3.941 -1.406 -1.315 0.4988 0.7968 -0.3411 20 H(1) Bbb -0.0032 -1.697 -0.606 -0.566 0.7555 -0.5926 -0.2795 Bcc 0.0106 5.638 2.012 1.881 0.4248 0.1183 0.8975 Baa -0.2732 19.768 7.054 6.594 0.6985 0.6082 0.3771 21 O(17) Bbb -0.2024 14.646 5.226 4.885 -0.2859 0.7202 -0.6320 Bcc 0.4756 -34.414 -12.280 -11.479 -0.6560 0.3336 0.6770 Baa -0.9055 65.520 23.379 21.855 0.2067 0.8121 -0.5457 22 O(17) Bbb -0.8864 64.136 22.885 21.394 0.7090 0.2600 0.6555 Bcc 1.7918 -129.657 -46.265 -43.249 0.6743 -0.5224 -0.5220 --------------------------------------------------------------------------------- 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 ----1830.3971 -10.6964 -3.8274 0.0008 0.0010 0.0013 Low frequencies --- 4.1400 61.4840 108.9816 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.6269471 15.4618226 34.7504716 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 -- -1830.3970 61.3898 108.9370 Red. masses -- 1.1082 3.7964 4.4159 Frc consts -- 2.1876 0.0084 0.0309 IR Inten -- 740.4030 4.6377 0.4062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.05 0.10 0.22 -0.07 -0.04 2 1 0.00 0.00 0.00 -0.20 0.19 0.06 0.19 -0.14 -0.05 3 1 0.00 0.00 0.00 -0.12 0.00 0.26 0.33 0.02 -0.06 4 1 0.00 0.00 0.00 -0.03 0.03 0.03 0.26 -0.15 -0.07 5 6 0.01 -0.01 0.00 0.03 -0.03 0.02 0.07 0.03 0.02 6 6 -0.04 0.06 0.01 -0.01 -0.04 0.08 -0.01 0.15 0.10 7 1 0.06 -0.10 0.01 -0.04 -0.10 0.07 -0.09 0.28 0.09 8 1 0.71 -0.59 -0.36 0.00 -0.02 0.00 -0.08 0.10 0.21 9 6 0.00 -0.01 0.00 0.00 -0.01 0.18 0.05 0.06 0.03 10 1 -0.02 -0.01 0.00 -0.01 0.09 0.33 0.08 0.11 0.06 11 1 0.00 -0.01 0.00 0.05 -0.15 0.23 0.15 0.03 -0.01 12 6 0.00 0.00 0.00 -0.06 0.10 0.05 -0.07 -0.04 -0.06 13 1 -0.01 0.01 0.00 -0.05 0.09 0.10 0.00 -0.13 -0.12 14 1 0.01 0.01 0.00 -0.12 0.24 0.04 -0.16 0.00 -0.04 15 6 0.00 0.00 0.00 0.09 0.05 -0.17 -0.07 -0.10 -0.03 16 1 0.00 0.00 0.00 0.16 -0.02 -0.26 -0.15 -0.03 0.07 17 1 0.00 0.00 0.00 0.04 0.19 -0.20 -0.20 -0.20 -0.07 18 1 0.01 -0.01 0.00 0.11 0.02 -0.18 0.02 -0.17 -0.14 19 8 0.00 0.00 0.00 0.12 -0.18 0.05 0.17 0.09 0.05 20 1 0.01 0.00 -0.01 0.19 -0.15 0.19 0.18 0.09 0.08 21 8 0.02 0.02 0.00 -0.04 0.02 -0.13 -0.12 -0.10 -0.11 22 8 -0.05 0.00 0.02 -0.06 0.04 -0.16 -0.23 0.00 0.05 4 5 6 A A A Frequencies -- 144.4650 219.5386 240.1010 Red. masses -- 3.6116 1.0640 2.2162 Frc consts -- 0.0444 0.0302 0.0753 IR Inten -- 10.0753 0.3600 0.2392 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.11 -0.04 0.01 0.01 -0.09 -0.01 -0.07 2 1 0.16 0.03 0.14 0.17 -0.07 0.08 -0.45 0.05 -0.18 3 1 0.11 0.01 0.10 -0.12 -0.03 -0.21 -0.05 -0.02 0.21 4 1 0.04 -0.09 0.19 -0.17 0.14 0.16 0.13 -0.03 -0.36 5 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.03 0.06 6 6 0.02 0.06 -0.06 0.00 -0.01 0.01 0.01 -0.03 0.04 7 1 0.08 0.03 -0.05 0.02 0.01 0.01 0.10 0.01 0.06 8 1 -0.08 0.03 -0.14 0.01 -0.01 0.00 0.01 -0.03 0.01 9 6 0.02 0.06 -0.07 -0.01 0.00 -0.03 -0.10 0.01 -0.15 10 1 0.05 -0.04 -0.25 -0.02 -0.03 -0.06 -0.19 -0.18 -0.33 11 1 -0.15 0.20 -0.06 -0.03 0.04 -0.04 -0.18 0.26 -0.23 12 6 0.20 0.04 0.15 0.01 0.00 -0.01 0.00 0.00 -0.03 13 1 0.27 -0.03 0.42 0.00 0.01 0.01 -0.01 0.01 0.03 14 1 0.42 0.18 0.04 0.03 0.00 -0.02 0.10 -0.03 -0.06 15 6 -0.07 -0.05 -0.01 0.00 0.00 -0.01 0.06 0.01 0.08 16 1 -0.12 -0.03 -0.05 0.13 0.10 0.47 0.08 -0.01 0.07 17 1 -0.05 -0.04 0.00 -0.40 -0.33 -0.11 0.11 0.02 0.09 18 1 -0.07 -0.11 0.02 0.25 0.21 -0.41 0.03 0.04 0.11 19 8 -0.06 -0.05 -0.01 0.02 -0.02 0.02 0.14 0.01 0.09 20 1 0.11 0.10 0.03 0.07 0.02 0.06 0.16 0.02 0.14 21 8 -0.03 -0.08 0.12 0.01 0.01 0.00 -0.04 0.01 0.04 22 8 -0.12 0.04 -0.22 0.01 0.01 -0.01 -0.02 0.01 -0.05 7 8 9 A A A Frequencies -- 263.0972 302.9015 334.8491 Red. masses -- 1.4052 2.1536 3.1235 Frc consts -- 0.0573 0.1164 0.2063 IR Inten -- 0.0976 0.2686 7.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.08 -0.03 -0.01 0.15 0.02 0.13 2 1 -0.46 0.22 -0.11 -0.20 0.08 -0.10 0.19 0.12 0.14 3 1 0.11 0.07 0.49 0.22 0.03 0.30 0.26 0.09 0.24 4 1 0.25 -0.19 -0.29 0.28 -0.23 -0.22 0.15 -0.20 0.19 5 6 -0.03 0.03 0.01 0.04 -0.03 -0.05 0.01 0.04 0.02 6 6 0.00 0.01 -0.01 0.01 0.01 -0.04 0.02 -0.09 0.00 7 1 0.02 -0.02 0.00 -0.06 0.02 -0.06 0.12 -0.27 0.01 8 1 0.02 0.02 -0.03 -0.02 0.01 0.03 -0.02 -0.14 -0.19 9 6 0.05 -0.02 0.02 0.00 0.04 0.03 -0.10 -0.04 -0.01 10 1 0.08 0.02 0.05 0.01 0.08 0.07 -0.18 -0.11 -0.04 11 1 0.07 -0.07 0.04 0.01 -0.02 0.05 -0.09 0.04 -0.05 12 6 0.04 -0.01 0.00 -0.04 0.02 0.01 -0.14 -0.06 -0.02 13 1 0.04 -0.01 -0.01 -0.02 -0.01 -0.02 -0.18 -0.02 -0.17 14 1 0.03 0.00 0.00 -0.07 0.01 0.02 -0.19 -0.22 0.04 15 6 -0.11 -0.03 -0.03 0.16 0.05 0.08 0.02 0.06 -0.11 16 1 -0.13 0.03 0.15 0.32 0.08 0.40 0.08 0.02 -0.11 17 1 -0.31 -0.18 -0.08 0.05 -0.17 0.07 -0.13 0.12 -0.17 18 1 0.03 -0.04 -0.21 0.21 0.34 -0.08 0.12 0.04 -0.23 19 8 -0.03 0.03 0.01 -0.10 -0.09 -0.09 0.03 0.15 0.01 20 1 -0.01 0.05 0.01 -0.10 -0.08 -0.12 -0.14 0.02 -0.11 21 8 0.06 -0.02 -0.03 -0.07 0.02 0.04 -0.08 0.04 0.12 22 8 0.05 -0.01 0.00 -0.06 0.01 0.02 0.07 -0.09 -0.11 10 11 12 A A A Frequencies -- 387.4145 404.5992 462.5906 Red. masses -- 2.5321 2.6364 2.9547 Frc consts -- 0.2239 0.2543 0.3725 IR Inten -- 1.1907 2.4942 12.3817 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.11 -0.02 -0.01 0.08 0.12 -0.09 -0.10 0.08 2 1 0.04 -0.26 -0.03 0.08 0.40 0.15 -0.09 0.09 0.08 3 1 0.22 0.03 -0.07 -0.09 -0.02 0.30 -0.20 -0.20 0.19 4 1 0.13 -0.21 -0.07 -0.10 -0.01 0.27 -0.13 -0.05 0.12 5 6 -0.06 -0.01 0.07 0.04 -0.02 -0.11 0.02 -0.13 0.01 6 6 -0.05 -0.02 0.06 -0.03 -0.05 -0.06 0.00 -0.05 0.02 7 1 -0.04 0.04 0.07 -0.11 -0.05 -0.07 -0.08 0.12 0.02 8 1 0.03 0.04 0.10 0.00 -0.01 0.05 0.01 0.00 0.17 9 6 -0.08 -0.03 -0.03 -0.11 0.00 -0.01 0.07 -0.10 -0.03 10 1 -0.11 -0.17 -0.21 -0.14 -0.11 -0.13 0.06 0.02 0.14 11 1 -0.22 0.18 -0.06 -0.25 0.11 0.00 0.17 -0.24 -0.01 12 6 0.05 0.04 0.07 -0.01 0.06 0.07 0.05 -0.01 -0.08 13 1 0.05 0.05 0.29 0.02 0.04 0.30 0.02 0.03 -0.08 14 1 0.16 0.23 -0.02 0.09 0.28 -0.01 0.12 -0.07 -0.10 15 6 0.05 0.12 -0.09 0.02 -0.07 0.06 0.12 -0.09 -0.06 16 1 0.26 -0.01 -0.18 -0.07 0.00 0.14 0.25 -0.18 -0.15 17 1 -0.06 0.32 -0.15 0.12 -0.22 0.11 0.05 0.06 -0.10 18 1 0.11 0.19 -0.20 -0.04 -0.03 0.13 0.15 -0.06 -0.12 19 8 -0.10 0.04 0.06 0.09 0.08 -0.11 -0.05 0.16 -0.02 20 1 -0.03 0.11 0.01 0.18 0.15 -0.11 0.25 0.45 -0.18 21 8 0.07 -0.05 -0.14 0.00 -0.04 -0.12 -0.01 0.04 0.05 22 8 0.01 -0.01 0.07 0.00 -0.07 0.10 -0.09 0.14 0.02 13 14 15 A A A Frequencies -- 465.2924 500.1134 542.7220 Red. masses -- 1.6292 1.7979 2.4076 Frc consts -- 0.2078 0.2649 0.4178 IR Inten -- 51.5813 72.8005 8.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 -0.01 0.02 -0.03 -0.02 -0.08 0.02 2 1 0.10 -0.03 0.03 -0.09 -0.05 -0.05 -0.01 -0.12 0.02 3 1 0.17 0.09 0.00 -0.07 -0.02 -0.09 0.04 -0.03 0.01 4 1 0.06 -0.17 0.05 0.02 0.15 -0.11 -0.02 -0.13 0.03 5 6 -0.08 0.04 -0.04 0.05 0.00 0.04 -0.06 -0.01 0.02 6 6 -0.09 -0.01 -0.04 0.10 0.00 -0.02 0.03 -0.05 -0.14 7 1 -0.11 0.00 -0.05 0.19 -0.13 -0.01 0.25 -0.22 -0.11 8 1 -0.04 0.00 -0.01 0.01 -0.06 -0.04 -0.09 -0.04 -0.17 9 6 -0.01 -0.09 -0.01 0.01 0.10 0.02 0.06 0.00 -0.05 10 1 0.05 0.02 0.09 -0.04 0.07 0.02 0.09 0.22 0.25 11 1 0.05 -0.23 0.02 0.02 0.12 0.00 0.15 -0.32 0.07 12 6 0.00 -0.03 -0.04 -0.04 0.03 0.00 0.07 0.12 -0.07 13 1 -0.05 0.02 -0.03 0.03 -0.05 -0.02 0.18 0.01 0.25 14 1 0.06 -0.06 -0.05 -0.04 0.08 -0.01 0.25 0.32 -0.18 15 6 -0.04 0.09 0.05 0.02 -0.03 -0.03 -0.03 0.05 0.00 16 1 -0.01 0.09 0.08 -0.03 -0.04 -0.11 0.05 0.01 0.00 17 1 0.06 0.04 0.09 -0.05 0.03 -0.06 -0.05 0.09 -0.01 18 1 -0.13 0.20 0.12 0.07 -0.15 -0.06 -0.03 0.11 -0.02 19 8 0.05 -0.05 0.00 -0.10 -0.02 0.00 0.08 0.03 0.07 20 1 0.63 0.42 0.30 0.61 0.59 0.13 -0.24 -0.25 0.04 21 8 0.02 0.02 0.02 -0.07 0.00 0.00 -0.13 0.05 0.00 22 8 0.01 0.03 -0.01 0.03 -0.11 0.03 -0.01 -0.08 0.08 16 17 18 A A A Frequencies -- 570.4639 672.0648 742.7994 Red. masses -- 3.4205 1.9308 3.1480 Frc consts -- 0.6558 0.5138 1.0234 IR Inten -- 5.5613 3.4965 0.8018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.19 0.06 0.01 0.02 -0.01 -0.07 -0.13 0.03 2 1 -0.07 -0.10 0.07 0.00 0.04 -0.01 0.01 -0.04 0.05 3 1 -0.12 -0.20 0.10 -0.01 0.01 0.00 -0.03 -0.11 0.10 4 1 -0.15 -0.23 0.12 0.01 0.06 -0.02 -0.11 -0.28 0.13 5 6 -0.10 -0.09 -0.03 0.02 -0.01 0.00 -0.03 0.00 -0.05 6 6 -0.08 0.18 -0.08 -0.09 0.09 0.10 0.12 -0.06 0.21 7 1 -0.06 0.16 -0.08 -0.42 0.65 0.07 0.01 0.08 0.20 8 1 -0.04 0.13 -0.18 0.06 -0.13 0.14 0.11 -0.16 0.18 9 6 0.01 0.21 0.04 -0.01 -0.05 -0.04 0.12 0.02 0.05 10 1 0.24 0.30 -0.04 0.02 0.08 0.11 -0.18 -0.30 -0.14 11 1 -0.03 0.13 0.11 0.13 -0.18 -0.04 0.09 0.42 -0.13 12 6 -0.04 -0.05 0.07 0.00 0.03 -0.04 0.05 0.05 -0.05 13 1 -0.02 -0.10 -0.22 0.02 0.04 0.28 0.13 -0.05 -0.12 14 1 -0.26 -0.16 0.17 0.25 0.18 -0.15 -0.04 0.06 -0.02 15 6 0.03 0.01 0.01 0.03 -0.03 0.00 -0.13 0.14 0.00 16 1 0.27 -0.09 0.04 0.03 -0.03 0.00 -0.15 0.17 0.07 17 1 0.11 0.06 0.03 0.03 -0.03 0.00 -0.06 0.08 0.04 18 1 -0.04 0.27 0.03 0.03 -0.03 0.00 -0.20 0.22 0.07 19 8 0.08 0.07 0.02 -0.03 0.00 0.00 0.04 -0.01 -0.17 20 1 0.06 0.06 0.00 -0.05 -0.01 -0.05 0.05 -0.01 -0.11 21 8 0.06 -0.05 -0.01 -0.06 0.03 0.02 -0.06 0.03 0.01 22 8 0.09 -0.09 -0.06 0.10 -0.12 -0.06 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 842.9996 876.7965 899.4460 Red. masses -- 1.9373 2.1235 2.5577 Frc consts -- 0.8112 0.9618 1.2191 IR Inten -- 8.0697 6.1471 4.4118 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.01 0.08 -0.06 0.01 0.02 -0.02 2 1 0.09 0.12 -0.01 0.17 0.21 -0.01 0.08 0.10 0.00 3 1 0.06 0.09 0.02 0.15 0.19 0.03 0.05 0.04 0.03 4 1 -0.03 -0.06 0.05 -0.04 -0.17 0.09 -0.02 -0.07 0.04 5 6 -0.06 -0.01 -0.02 -0.11 -0.02 -0.08 0.01 -0.02 -0.02 6 6 -0.09 0.05 0.16 -0.04 -0.05 -0.02 0.00 -0.13 0.00 7 1 0.29 -0.58 0.20 -0.18 0.08 -0.04 -0.30 0.20 -0.03 8 1 -0.14 0.20 -0.28 -0.01 -0.12 0.01 0.14 -0.13 0.27 9 6 -0.07 0.06 0.03 0.13 -0.02 0.05 -0.12 0.15 0.01 10 1 -0.07 0.12 0.12 0.01 -0.30 -0.26 -0.35 0.27 0.40 11 1 0.15 0.02 -0.05 -0.14 0.34 0.01 -0.07 -0.10 0.12 12 6 0.08 -0.04 -0.11 0.06 0.06 0.00 0.09 0.11 -0.12 13 1 0.11 -0.06 0.09 0.14 -0.05 -0.32 0.14 0.04 -0.38 14 1 0.24 0.01 -0.18 -0.25 0.01 0.11 0.03 -0.16 -0.04 15 6 0.04 -0.07 -0.02 0.04 -0.09 -0.04 -0.01 0.03 0.01 16 1 0.16 -0.11 0.05 0.20 -0.15 0.04 -0.08 0.05 -0.03 17 1 0.17 -0.11 0.03 0.20 -0.14 0.02 -0.09 0.05 -0.02 18 1 -0.06 0.12 0.04 -0.08 0.14 0.04 0.04 -0.06 -0.02 19 8 -0.01 -0.01 -0.03 -0.03 0.01 0.12 -0.01 0.00 0.04 20 1 0.01 0.01 -0.03 -0.02 0.02 0.17 -0.02 -0.01 0.03 21 8 -0.01 -0.02 0.01 -0.05 0.04 -0.01 0.12 -0.07 0.06 22 8 0.03 0.00 0.01 0.00 -0.03 0.00 -0.07 -0.06 -0.01 22 23 24 A A A Frequencies -- 943.6108 955.9088 977.4319 Red. masses -- 1.5690 1.8269 2.8644 Frc consts -- 0.8231 0.9835 1.6123 IR Inten -- 0.1215 1.5805 37.7897 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.08 0.07 -0.01 0.04 -0.01 0.07 0.05 2 1 0.12 0.50 -0.08 -0.16 -0.04 -0.03 -0.09 -0.27 0.03 3 1 -0.17 -0.21 0.16 -0.20 -0.22 -0.03 0.13 0.22 -0.16 4 1 -0.06 0.19 0.08 0.10 0.42 -0.13 0.11 0.07 -0.11 5 6 -0.01 -0.11 -0.01 0.05 -0.03 0.06 -0.10 0.02 0.11 6 6 0.05 -0.01 0.02 -0.11 0.00 -0.05 -0.03 0.03 0.03 7 1 0.15 0.06 0.04 -0.29 -0.12 -0.09 0.20 0.04 0.07 8 1 0.05 -0.02 0.09 -0.07 0.02 -0.15 -0.18 0.10 -0.13 9 6 0.00 0.01 -0.04 -0.01 -0.01 0.08 0.06 -0.08 -0.05 10 1 0.07 0.10 0.03 -0.05 -0.17 -0.10 0.04 -0.09 -0.05 11 1 0.08 -0.08 -0.03 -0.23 0.15 0.11 0.01 -0.01 -0.05 12 6 -0.05 -0.01 0.04 0.12 -0.01 -0.06 -0.04 0.17 0.01 13 1 -0.08 0.03 0.11 0.23 -0.15 -0.24 -0.21 0.35 -0.19 14 1 0.03 0.01 0.01 -0.10 -0.02 0.01 -0.15 0.01 0.09 15 6 -0.11 0.00 0.03 -0.04 0.02 0.07 0.00 -0.10 0.05 16 1 0.33 -0.23 -0.04 0.12 -0.11 -0.10 0.34 -0.30 -0.09 17 1 -0.10 0.34 0.00 -0.22 0.31 -0.02 -0.09 0.22 -0.01 18 1 -0.13 0.36 -0.07 0.09 0.00 -0.10 0.09 0.04 -0.10 19 8 0.00 -0.01 0.02 0.02 -0.01 -0.05 0.05 0.00 -0.15 20 1 0.01 0.01 -0.02 0.02 -0.01 -0.06 0.04 -0.05 0.03 21 8 0.01 -0.01 0.00 -0.07 0.02 -0.01 0.11 0.00 0.05 22 8 0.00 0.01 0.00 0.03 0.01 0.01 -0.09 -0.11 0.00 25 26 27 A A A Frequencies -- 992.5822 1027.0887 1083.2088 Red. masses -- 1.9475 1.4084 1.6141 Frc consts -- 1.1305 0.8754 1.1158 IR Inten -- 28.6054 7.7261 4.6494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.03 0.02 0.04 0.09 0.00 0.00 -0.03 2 1 0.13 -0.05 0.04 -0.20 -0.36 0.02 0.06 0.12 -0.01 3 1 0.27 0.35 -0.04 0.02 0.09 -0.20 0.00 -0.02 0.06 4 1 -0.03 -0.31 0.06 0.18 0.27 -0.20 -0.04 -0.04 0.04 5 6 -0.09 0.00 0.06 -0.03 -0.01 0.01 0.02 -0.03 0.04 6 6 0.03 -0.07 -0.01 0.06 -0.03 -0.01 -0.02 0.03 0.06 7 1 -0.01 0.17 0.01 0.01 0.14 -0.01 0.38 0.15 0.14 8 1 0.20 -0.16 0.21 0.14 -0.13 0.17 -0.02 0.00 -0.08 9 6 -0.01 0.08 -0.02 -0.03 0.02 0.00 -0.05 -0.07 -0.09 10 1 0.09 0.17 0.04 -0.10 0.05 0.10 0.11 0.14 0.06 11 1 -0.01 -0.07 0.05 -0.02 -0.05 0.03 -0.25 -0.35 0.15 12 6 0.01 -0.09 0.04 0.00 -0.02 0.00 0.08 0.08 0.07 13 1 0.16 -0.25 0.07 0.07 -0.10 0.02 0.17 -0.05 -0.42 14 1 0.00 -0.02 0.03 0.01 -0.02 0.00 -0.34 -0.09 0.25 15 6 0.02 -0.05 0.09 -0.05 -0.05 -0.09 0.01 0.03 -0.03 16 1 0.13 -0.18 -0.16 0.21 -0.09 0.16 -0.12 0.12 0.07 17 1 -0.26 0.25 -0.04 0.31 -0.16 0.05 0.08 -0.13 0.01 18 1 0.22 -0.20 -0.13 -0.30 0.42 0.11 -0.06 -0.02 0.07 19 8 0.03 0.00 -0.08 0.01 0.02 -0.01 0.00 -0.01 -0.01 20 1 0.01 -0.06 0.11 0.00 0.02 -0.08 0.04 0.05 -0.15 21 8 -0.08 -0.01 -0.03 -0.02 -0.03 -0.01 -0.07 -0.04 -0.02 22 8 0.06 0.08 0.00 0.02 0.04 0.00 0.04 0.02 0.01 28 29 30 A A A Frequencies -- 1088.2820 1097.4895 1145.5364 Red. masses -- 2.5873 5.9445 1.7239 Frc consts -- 1.8054 4.2186 1.3329 IR Inten -- 5.7893 4.4240 42.7512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.03 0.01 -0.01 0.06 -0.09 0.00 2 1 0.08 0.11 -0.01 0.04 -0.01 0.01 -0.12 0.13 -0.05 3 1 -0.01 -0.04 0.10 0.06 0.08 0.00 -0.27 -0.38 0.11 4 1 -0.11 -0.18 0.10 -0.03 -0.12 0.02 -0.04 0.21 0.05 5 6 -0.02 0.07 0.00 -0.01 0.00 0.01 -0.07 0.18 -0.01 6 6 0.14 0.17 -0.09 0.13 0.08 -0.02 -0.01 -0.04 0.03 7 1 0.29 0.33 -0.06 0.28 0.31 0.03 0.00 -0.09 0.03 8 1 0.06 0.04 -0.07 -0.11 0.14 0.20 0.08 -0.11 0.25 9 6 -0.09 -0.12 0.14 -0.16 -0.05 0.09 -0.01 0.02 -0.05 10 1 -0.48 -0.33 0.16 -0.01 -0.01 0.03 0.03 0.10 0.04 11 1 -0.23 0.06 0.11 -0.33 -0.22 0.26 0.05 -0.08 -0.03 12 6 0.01 0.03 -0.10 0.19 -0.25 0.05 0.01 0.00 0.04 13 1 -0.02 0.06 0.05 0.12 -0.15 -0.08 0.06 -0.05 -0.06 14 1 0.01 0.06 -0.11 0.12 -0.22 0.06 -0.04 -0.06 0.07 15 6 0.01 -0.05 0.02 -0.02 -0.01 -0.02 0.04 -0.05 -0.01 16 1 0.14 -0.13 -0.04 0.07 -0.04 0.03 0.08 -0.07 0.00 17 1 0.00 0.08 0.00 0.05 0.00 0.01 0.09 -0.07 0.00 18 1 0.04 0.06 -0.06 -0.07 0.10 0.01 0.05 -0.04 -0.02 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.04 20 1 -0.01 -0.05 0.25 0.00 0.00 -0.01 -0.07 -0.16 0.66 21 8 -0.02 -0.10 0.04 0.07 0.37 -0.08 0.00 0.02 -0.01 22 8 0.04 0.05 0.01 -0.17 -0.19 -0.02 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1199.0425 1210.6836 1237.4400 Red. masses -- 1.1803 2.1681 1.7157 Frc consts -- 0.9998 1.8724 1.5479 IR Inten -- 18.0795 20.8879 25.9157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.08 -0.01 0.02 -0.03 -0.03 -0.05 2 1 0.01 -0.01 0.01 0.01 -0.25 0.06 0.12 0.07 0.01 3 1 0.03 0.04 -0.02 0.08 0.12 -0.03 0.02 -0.02 0.16 4 1 0.00 -0.02 0.00 -0.02 -0.30 0.02 -0.12 -0.20 0.13 5 6 0.02 -0.03 0.01 0.18 0.10 -0.13 0.09 0.11 0.13 6 6 -0.02 0.04 -0.02 0.02 0.05 0.04 0.02 -0.09 0.00 7 1 0.14 -0.29 0.00 -0.28 -0.40 -0.06 -0.27 0.20 -0.04 8 1 0.22 -0.06 0.65 0.02 0.03 0.10 -0.08 -0.03 -0.42 9 6 -0.04 -0.02 0.05 -0.03 -0.03 -0.07 -0.03 0.03 0.03 10 1 0.46 0.06 -0.30 -0.07 0.05 0.10 0.47 0.13 -0.29 11 1 -0.14 0.00 0.08 0.10 -0.13 -0.09 -0.15 -0.03 0.12 12 6 0.02 0.02 -0.07 0.04 0.03 0.06 0.00 -0.01 -0.06 13 1 -0.13 0.20 0.02 -0.01 0.08 -0.17 -0.09 0.10 0.06 14 1 -0.04 0.09 -0.06 -0.03 -0.17 0.13 -0.01 0.10 -0.08 15 6 -0.01 0.01 -0.01 -0.08 -0.06 0.05 -0.04 -0.04 -0.05 16 1 -0.02 0.02 0.02 0.27 -0.25 -0.07 0.17 -0.07 0.14 17 1 0.00 -0.01 0.00 -0.04 0.32 0.02 0.19 -0.01 0.03 18 1 -0.02 -0.01 0.02 0.00 0.26 -0.15 -0.13 0.15 0.03 19 8 0.00 0.01 0.00 -0.02 -0.01 0.05 0.00 -0.01 -0.02 20 1 -0.02 -0.02 0.02 -0.01 0.01 -0.03 0.03 0.02 -0.03 21 8 -0.01 -0.02 0.03 -0.03 0.00 -0.02 0.01 -0.01 0.01 22 8 0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.02 34 35 36 A A A Frequencies -- 1267.7337 1285.2630 1349.0912 Red. masses -- 1.7868 1.3662 1.3453 Frc consts -- 1.6919 1.3297 1.4427 IR Inten -- 26.2896 9.3914 1.8586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.00 0.00 0.03 0.00 0.01 0.00 2 1 0.14 0.14 0.00 -0.05 -0.09 0.01 0.02 0.02 0.00 3 1 0.07 0.04 0.15 -0.03 -0.01 -0.05 0.03 0.04 -0.01 4 1 -0.12 -0.11 0.11 0.04 -0.01 -0.03 0.01 0.02 -0.01 5 6 0.05 0.01 0.18 0.03 0.03 -0.09 -0.03 -0.07 0.02 6 6 -0.07 0.06 -0.06 -0.01 -0.01 0.04 0.09 0.04 0.00 7 1 -0.15 -0.33 -0.10 0.18 0.06 0.08 -0.39 -0.14 -0.11 8 1 0.06 0.01 0.40 -0.03 0.05 -0.03 0.05 0.10 -0.12 9 6 0.08 0.00 -0.05 0.02 -0.01 -0.03 -0.10 -0.04 0.00 10 1 -0.46 -0.15 0.24 0.09 0.04 -0.03 0.10 -0.02 -0.14 11 1 -0.03 0.00 0.00 -0.31 -0.09 0.17 0.50 -0.10 -0.27 12 6 -0.04 -0.01 0.02 -0.07 -0.02 -0.05 0.03 0.01 0.01 13 1 0.19 -0.28 0.06 0.32 -0.46 0.10 0.15 -0.13 -0.03 14 1 -0.10 0.15 0.01 -0.31 0.56 -0.09 -0.39 0.32 0.09 15 6 -0.01 -0.01 -0.05 -0.01 -0.01 0.03 0.02 0.01 -0.02 16 1 0.03 0.04 0.14 0.03 -0.05 -0.06 -0.08 0.07 0.04 17 1 0.16 -0.06 0.02 -0.04 0.07 0.00 -0.06 -0.01 -0.04 18 1 -0.11 0.09 0.06 0.04 0.02 -0.06 -0.06 0.02 0.08 19 8 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.02 -0.01 20 1 0.01 0.01 -0.11 0.00 0.01 0.01 -0.01 -0.04 0.24 21 8 0.03 0.02 0.01 0.07 0.01 0.05 0.01 0.00 0.02 22 8 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1353.0870 1379.8182 1398.6437 Red. masses -- 1.3345 1.3421 1.4226 Frc consts -- 1.4395 1.5055 1.6397 IR Inten -- 13.1291 13.5383 5.2928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.03 0.01 0.01 -0.04 -0.03 0.02 2 1 -0.02 0.03 -0.01 0.13 -0.02 0.05 0.18 0.10 0.08 3 1 -0.01 -0.03 0.02 0.06 0.08 0.00 0.11 0.11 -0.03 4 1 -0.03 0.00 0.03 0.06 -0.01 -0.11 0.09 0.08 -0.18 5 6 0.01 0.08 0.00 0.08 -0.07 0.01 0.09 -0.01 -0.01 6 6 -0.06 -0.03 -0.05 -0.02 0.01 0.00 -0.10 -0.05 -0.03 7 1 0.34 0.20 0.04 0.08 0.03 0.01 0.38 0.24 0.08 8 1 0.01 -0.08 0.14 0.00 0.07 -0.07 -0.04 -0.04 0.01 9 6 -0.07 -0.02 0.07 0.00 -0.02 0.03 0.01 0.03 0.01 10 1 0.11 -0.03 -0.12 0.15 -0.02 -0.11 -0.15 -0.02 0.08 11 1 0.53 0.14 -0.31 -0.03 0.02 0.02 0.22 0.10 -0.12 12 6 -0.02 0.05 0.02 -0.08 0.08 0.01 0.06 -0.06 0.00 13 1 0.26 -0.27 -0.09 0.29 -0.35 -0.08 -0.21 0.27 0.07 14 1 0.06 -0.06 0.01 0.40 -0.37 -0.07 -0.28 0.24 0.06 15 6 -0.02 0.00 0.01 0.01 -0.01 -0.02 0.02 -0.04 -0.01 16 1 0.12 -0.08 -0.02 -0.13 0.09 0.09 -0.19 0.10 0.10 17 1 0.09 -0.03 0.05 -0.08 0.13 -0.06 -0.08 0.25 -0.06 18 1 0.08 -0.07 -0.08 -0.11 0.14 0.09 -0.09 0.23 0.05 19 8 0.01 -0.03 0.02 -0.02 0.03 -0.03 -0.02 0.02 -0.01 20 1 0.03 0.07 -0.39 -0.06 -0.10 0.49 -0.03 -0.05 0.27 21 8 0.02 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1410.2405 1424.8067 1471.2743 Red. masses -- 1.4182 1.2370 1.0967 Frc consts -- 1.6618 1.4795 1.3988 IR Inten -- 25.7995 8.6181 1.5755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.02 -0.06 -0.09 0.03 -0.01 0.00 0.00 2 1 0.01 0.37 0.01 0.23 0.40 0.10 0.07 -0.02 0.02 3 1 0.24 0.17 -0.13 0.29 0.24 -0.15 0.00 -0.01 0.05 4 1 -0.02 0.31 -0.09 0.11 0.33 -0.31 0.02 0.01 -0.04 5 6 -0.07 0.08 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 6 6 0.04 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 7 1 -0.15 -0.09 -0.03 -0.06 -0.03 -0.01 -0.04 -0.02 -0.02 8 1 0.03 -0.02 0.03 0.02 0.05 -0.03 -0.05 -0.07 0.00 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.08 -0.01 10 1 0.07 0.00 -0.07 0.01 0.02 0.02 0.22 0.40 0.44 11 1 -0.08 -0.08 0.07 -0.04 0.00 0.01 -0.19 0.59 -0.24 12 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.05 -0.06 -0.03 0.00 -0.01 0.00 0.03 -0.03 0.07 14 1 0.09 -0.05 -0.02 0.00 -0.01 0.00 -0.08 -0.03 0.03 15 6 0.08 -0.09 0.01 -0.06 0.06 0.01 0.02 0.01 0.00 16 1 -0.32 0.12 0.04 0.27 -0.13 -0.08 0.06 -0.04 -0.07 17 1 -0.25 0.29 -0.14 0.24 -0.25 0.13 -0.20 -0.11 -0.06 18 1 -0.11 0.31 0.11 0.14 -0.26 -0.15 -0.12 0.02 0.17 19 8 0.02 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.03 0.07 -0.37 -0.01 -0.02 0.10 0.00 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1482.7501 1492.3446 1494.2907 Red. masses -- 1.0532 1.0542 1.0839 Frc consts -- 1.3642 1.3833 1.4260 IR Inten -- 2.8505 4.8049 2.1571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.01 0.01 0.03 0.00 0.00 0.02 2 1 -0.30 0.21 -0.09 0.11 0.20 0.05 0.03 0.09 0.02 3 1 -0.01 0.04 -0.36 -0.23 -0.14 -0.29 -0.10 -0.06 -0.14 4 1 -0.03 -0.17 0.13 0.22 -0.29 -0.21 0.10 -0.13 -0.09 5 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 7 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 8 1 -0.01 0.00 -0.02 -0.04 -0.05 0.02 0.01 0.01 0.00 9 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.02 0.00 10 1 0.06 0.11 0.12 -0.05 -0.05 -0.04 -0.05 -0.08 -0.09 11 1 -0.06 0.16 -0.06 0.02 -0.07 0.02 0.02 -0.12 0.05 12 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.02 0.04 -0.06 13 1 0.02 -0.01 0.05 -0.05 0.02 -0.27 0.11 -0.04 0.61 14 1 -0.04 -0.04 0.02 0.18 0.21 -0.09 -0.39 -0.47 0.21 15 6 -0.03 -0.02 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 16 1 -0.06 0.16 0.44 0.29 -0.05 0.20 0.12 -0.04 0.03 17 1 0.33 0.42 0.06 -0.27 0.03 -0.11 -0.15 -0.03 -0.05 18 1 0.14 -0.21 -0.17 -0.19 -0.25 0.34 -0.09 -0.08 0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.04 -0.01 0.00 -0.06 0.02 0.02 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1505.7106 1514.0957 1586.8370 Red. masses -- 1.0819 1.0572 1.0623 Frc consts -- 1.4452 1.4280 1.5760 IR Inten -- 3.7914 6.8834 15.4631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 2 1 0.52 -0.15 0.16 0.06 -0.27 0.01 0.03 0.01 0.01 3 1 -0.26 -0.22 0.25 0.19 0.09 0.41 -0.07 -0.05 -0.03 4 1 0.27 -0.04 -0.38 -0.15 0.35 0.08 0.04 -0.05 -0.03 5 6 -0.06 0.01 0.00 -0.01 0.00 -0.05 -0.01 0.02 0.01 6 6 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 -0.04 0.00 7 1 -0.07 -0.05 -0.01 0.03 0.01 0.01 0.01 0.07 0.00 8 1 -0.03 -0.06 0.02 0.05 0.07 0.00 0.64 0.75 -0.06 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.04 0.04 0.02 -0.03 -0.02 -0.01 0.00 0.02 0.05 11 1 -0.04 0.02 0.00 -0.01 -0.03 0.02 -0.02 0.06 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.02 -0.01 0.03 0.00 0.01 0.02 -0.02 0.01 -0.03 14 1 -0.02 -0.03 0.01 -0.02 -0.02 0.01 0.02 0.00 0.00 15 6 0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 -0.01 0.00 16 1 -0.17 0.11 0.14 0.26 0.02 0.42 -0.01 -0.01 -0.01 17 1 0.25 0.22 0.06 -0.10 0.26 -0.08 0.00 -0.01 0.00 18 1 0.16 -0.01 -0.21 -0.09 -0.39 0.23 -0.01 0.03 0.00 19 8 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.02 0.03 -0.12 0.01 0.01 -0.03 0.01 0.01 -0.05 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 3046.1446 3051.7311 3056.8554 Red. masses -- 1.0355 1.0603 1.0364 Frc consts -- 5.6613 5.8180 5.7059 IR Inten -- 14.9710 8.1035 20.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 1 -0.16 0.02 0.53 0.01 0.00 -0.03 -0.02 0.00 0.07 3 1 0.42 -0.48 -0.08 -0.02 0.03 0.00 0.07 -0.08 -0.01 4 1 -0.40 -0.07 -0.29 0.03 0.00 0.02 -0.06 -0.01 -0.04 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 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.06 0.01 0.00 -0.02 0.00 10 1 -0.01 0.01 -0.01 -0.40 0.61 -0.44 -0.10 0.15 -0.11 11 1 0.00 0.00 0.01 0.17 0.15 0.34 0.05 0.04 0.09 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.09 -0.08 0.00 -0.03 -0.03 0.00 14 1 0.00 0.00 0.00 0.04 0.03 0.11 0.02 0.01 0.05 15 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.03 -0.03 0.00 16 1 -0.04 -0.07 0.03 -0.06 -0.13 0.04 0.22 0.44 -0.15 17 1 0.03 -0.01 -0.09 0.04 -0.01 -0.13 -0.17 0.05 0.53 18 1 0.07 0.02 0.06 0.12 0.03 0.09 -0.45 -0.12 -0.34 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 -- 3069.5835 3112.8864 3120.7524 Red. masses -- 1.0599 1.0982 1.1019 Frc consts -- 5.8839 6.2700 6.3226 IR Inten -- 34.1685 3.7802 16.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.04 -0.05 2 1 0.00 0.00 -0.01 -0.02 0.00 0.07 -0.18 0.01 0.62 3 1 0.00 0.00 0.00 -0.06 0.07 0.01 -0.46 0.53 0.07 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 -0.04 -0.13 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 -0.01 0.00 0.03 0.00 0.00 0.01 7 1 0.00 0.00 0.02 0.08 0.02 -0.41 0.02 0.01 -0.10 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 -0.04 0.00 -0.07 0.01 0.00 0.01 10 1 0.06 -0.08 0.06 0.18 -0.29 0.20 -0.03 0.05 -0.04 11 1 -0.07 -0.07 -0.14 0.30 0.30 0.61 -0.06 -0.06 -0.11 12 6 0.01 0.01 -0.07 0.02 0.02 0.00 -0.01 0.00 0.00 13 1 -0.38 -0.33 0.01 -0.22 -0.19 0.01 0.05 0.05 0.00 14 1 0.29 0.17 0.77 -0.02 -0.01 -0.06 0.01 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 17 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.04 18 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 -- 3131.0729 3133.5846 3138.3517 Red. masses -- 1.0920 1.1032 1.1029 Frc consts -- 6.3075 6.3824 6.4000 IR Inten -- 9.0905 1.4227 15.5246 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.04 0.00 0.05 -0.04 0.00 -0.05 2 1 -0.01 0.00 0.03 0.10 -0.01 -0.28 -0.11 0.01 0.34 3 1 -0.08 0.09 0.01 -0.09 0.12 0.03 0.09 -0.11 -0.03 4 1 -0.13 -0.03 -0.09 -0.43 -0.09 -0.31 0.47 0.10 0.34 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 -0.05 0.80 0.01 0.00 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.04 -0.07 0.04 0.00 0.00 0.00 -0.02 0.03 -0.02 11 1 0.09 0.09 0.17 0.00 0.00 0.00 -0.05 -0.05 -0.10 12 6 0.03 0.03 0.02 0.00 0.00 0.00 0.02 0.02 0.01 13 1 -0.30 -0.26 0.01 0.01 0.01 0.00 -0.21 -0.18 0.01 14 1 -0.07 -0.04 -0.21 0.00 0.00 0.01 -0.05 -0.03 -0.16 15 6 0.00 -0.01 0.01 -0.03 -0.03 -0.06 -0.04 -0.03 -0.03 16 1 0.04 0.09 -0.03 0.08 0.18 -0.07 0.13 0.28 -0.10 17 1 0.04 -0.01 -0.12 -0.14 0.03 0.40 -0.07 0.01 0.20 18 1 -0.04 -0.01 -0.03 0.47 0.12 0.35 0.39 0.09 0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 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 -- 3139.4641 3141.9027 3844.9539 Red. masses -- 1.1042 1.1017 1.0661 Frc consts -- 6.4121 6.4076 9.2865 IR Inten -- 34.9784 35.3005 25.7318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 2 1 -0.02 0.00 0.06 -0.06 0.00 0.18 0.00 0.00 0.00 3 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.02 0.06 0.15 0.03 0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 7 1 -0.04 -0.01 0.22 -0.06 -0.02 0.30 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 10 1 0.05 -0.08 0.05 0.05 -0.08 0.05 0.00 0.00 0.00 11 1 0.12 0.13 0.26 0.09 0.09 0.19 0.00 0.00 0.00 12 6 -0.05 -0.04 -0.03 -0.02 -0.02 -0.01 0.00 0.00 0.00 13 1 0.44 0.38 -0.02 0.21 0.18 -0.01 0.00 0.00 0.00 14 1 0.12 0.07 0.35 0.06 0.04 0.18 0.00 0.00 0.00 15 6 -0.03 -0.03 0.03 0.03 0.03 -0.06 0.00 0.00 0.00 16 1 0.20 0.42 -0.14 -0.23 -0.48 0.15 0.00 0.00 0.00 17 1 0.08 -0.03 -0.26 -0.18 0.06 0.54 0.00 0.00 0.00 18 1 0.12 0.02 0.10 0.05 0.02 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 -0.74 -0.14 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 665.904371637.319821866.57289 X 0.99945 0.02900 -0.01606 Y -0.02904 0.99958 -0.00216 Z 0.01599 0.00263 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) 0.13007 0.05290 0.04640 Rotational constants (GHZ): 2.71021 1.10225 0.96687 1 imaginary frequencies ignored. Zero-point vibrational energy 486905.0 (Joules/Mol) 116.37308 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.33 156.74 207.85 315.87 345.45 (Kelvin) 378.54 435.81 481.77 557.40 582.13 665.56 669.45 719.55 780.85 820.77 966.95 1068.72 1212.89 1261.51 1294.10 1357.64 1375.34 1406.30 1428.10 1477.75 1558.49 1565.79 1579.04 1648.17 1725.15 1741.90 1780.40 1823.98 1849.20 1941.04 1946.79 1985.25 2012.33 2029.02 2049.98 2116.83 2133.34 2147.15 2149.95 2166.38 2178.44 2283.10 4382.72 4390.75 4398.13 4416.44 4478.74 4490.06 4504.91 4508.52 4515.38 4516.98 4520.49 5532.02 Zero-point correction= 0.185452 (Hartree/Particle) Thermal correction to Energy= 0.195341 Thermal correction to Enthalpy= 0.196286 Thermal correction to Gibbs Free Energy= 0.150236 Sum of electronic and zero-point Energies= -461.819678 Sum of electronic and thermal Energies= -461.809789 Sum of electronic and thermal Enthalpies= -461.808845 Sum of electronic and thermal Free Energies= -461.854895 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.579 37.966 96.920 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.100 Vibrational 120.801 32.004 25.873 Vibration 1 0.597 1.973 4.412 Vibration 2 0.606 1.942 3.288 Vibration 3 0.616 1.909 2.744 Vibration 4 0.647 1.811 1.963 Vibration 5 0.657 1.779 1.802 Vibration 6 0.670 1.740 1.641 Vibration 7 0.694 1.668 1.401 Vibration 8 0.716 1.606 1.237 Vibration 9 0.756 1.497 1.010 Vibration 10 0.770 1.460 0.946 Vibration 11 0.820 1.333 0.759 Vibration 12 0.823 1.327 0.751 Vibration 13 0.856 1.250 0.658 Vibration 14 0.898 1.156 0.559 Vibration 15 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.788023D-69 -69.103461 -159.116599 Total V=0 0.157943D+17 16.198501 37.298426 Vib (Bot) 0.127853D-82 -82.893289 -190.868851 Vib (Bot) 1 0.336325D+01 0.526759 1.212907 Vib (Bot) 2 0.188052D+01 0.274277 0.631546 Vib (Bot) 3 0.140579D+01 0.147920 0.340599 Vib (Bot) 4 0.901172D+00 -0.045193 -0.104060 Vib (Bot) 5 0.816622D+00 -0.087979 -0.202579 Vib (Bot) 6 0.737121D+00 -0.132461 -0.305003 Vib (Bot) 7 0.626821D+00 -0.202856 -0.467094 Vib (Bot) 8 0.556329D+00 -0.254668 -0.586395 Vib (Bot) 9 0.464264D+00 -0.333235 -0.767302 Vib (Bot) 10 0.439038D+00 -0.357498 -0.823170 Vib (Bot) 11 0.366897D+00 -0.435456 -1.002674 Vib (Bot) 12 0.363947D+00 -0.438962 -1.010748 Vib (Bot) 13 0.328599D+00 -0.483334 -1.112918 Vib (Bot) 14 0.291174D+00 -0.535847 -1.233833 Vib (Bot) 15 0.269666D+00 -0.569173 -1.310570 Vib (V=0) 0.256255D+03 2.408673 5.546175 Vib (V=0) 1 0.390021D+01 0.591088 1.361031 Vib (V=0) 2 0.244585D+01 0.388430 0.894394 Vib (V=0) 3 0.199206D+01 0.299302 0.689169 Vib (V=0) 4 0.153059D+01 0.184858 0.425652 Vib (V=0) 5 0.145753D+01 0.163619 0.376746 Vib (V=0) 6 0.139070D+01 0.143234 0.329808 Vib (V=0) 7 0.130181D+01 0.114549 0.263758 Vib (V=0) 8 0.124800D+01 0.096214 0.221541 Vib (V=0) 9 0.118231D+01 0.072730 0.167467 Vib (V=0) 10 0.116540D+01 0.066474 0.153062 Vib (V=0) 11 0.112017D+01 0.049285 0.113482 Vib (V=0) 12 0.111843D+01 0.048609 0.111927 Vib (V=0) 13 0.109831D+01 0.040726 0.093774 Vib (V=0) 14 0.107860D+01 0.032862 0.075668 Vib (V=0) 15 0.106808D+01 0.028606 0.065867 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.510671D+06 5.708142 13.143482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000385 -0.000000626 -0.000000151 2 1 0.000000138 0.000000333 -0.000002196 3 1 -0.000001846 0.000001743 -0.000001393 4 1 0.000000470 0.000001698 -0.000000247 5 6 -0.000007258 0.000000411 0.000006439 6 6 -0.000007592 0.000013998 0.000002088 7 1 0.000002747 -0.000003197 -0.000001721 8 1 0.000023258 -0.000025767 -0.000013809 9 6 -0.000000176 -0.000000085 0.000001205 10 1 0.000001216 -0.000002034 0.000001462 11 1 0.000000096 -0.000000710 -0.000000951 12 6 0.000004106 0.000001744 0.000001290 13 1 -0.000001346 -0.000000705 0.000000789 14 1 -0.000005554 -0.000000086 -0.000000027 15 6 0.000000355 0.000001649 0.000001408 16 1 -0.000000504 -0.000000314 0.000002169 17 1 0.000000512 -0.000000128 -0.000001426 18 1 0.000001758 0.000001537 0.000000826 19 8 0.000001834 0.000001924 -0.000004934 20 1 0.000000302 0.000001509 -0.000005739 21 8 0.000039466 0.000029851 0.000001454 22 8 -0.000052367 -0.000022744 0.000013463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052367 RMS 0.000010891 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053228 RMS 0.000010223 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 --- -0.17393 0.00216 0.00332 0.00361 0.00420 Eigenvalues --- 0.00861 0.01381 0.02878 0.03582 0.04298 Eigenvalues --- 0.04400 0.04424 0.04478 0.04505 0.04599 Eigenvalues --- 0.04896 0.05026 0.06827 0.07222 0.07456 Eigenvalues --- 0.07710 0.09482 0.10260 0.10585 0.11724 Eigenvalues --- 0.12095 0.12537 0.12766 0.13937 0.14405 Eigenvalues --- 0.14935 0.16790 0.18406 0.19220 0.20649 Eigenvalues --- 0.21024 0.23889 0.25961 0.26673 0.28072 Eigenvalues --- 0.28302 0.30210 0.31525 0.33501 0.33773 Eigenvalues --- 0.33829 0.34089 0.34211 0.34287 0.34321 Eigenvalues --- 0.34616 0.34648 0.34823 0.35258 0.35899 Eigenvalues --- 0.37860 0.53258 0.59925 0.77087 1.93149 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D46 1 -0.94970 0.16770 0.10431 0.07235 0.06270 D32 D15 D30 D28 D13 1 0.06216 0.06062 -0.05557 -0.05368 0.05284 Angle between quadratic step and forces= 87.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037327 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 0.00001 0.00001 2.06082 R2 2.06253 0.00000 0.00000 0.00001 0.00001 2.06254 R3 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R4 2.88811 0.00000 0.00000 0.00002 0.00002 2.88812 R5 2.87263 0.00000 0.00000 -0.00002 -0.00002 2.87261 R6 2.88452 0.00000 0.00000 0.00001 0.00001 2.88453 R7 2.69175 -0.00001 0.00000 -0.00004 -0.00004 2.69171 R8 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R9 2.84805 0.00001 0.00000 -0.00001 -0.00001 2.84805 R10 2.24059 0.00004 0.00000 -0.00028 -0.00028 2.24031 R11 2.06558 0.00000 0.00000 0.00001 0.00001 2.06559 R12 2.05733 0.00000 0.00000 0.00001 0.00001 2.05734 R13 2.91307 -0.00001 0.00000 0.00000 0.00000 2.91308 R14 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R15 2.06085 0.00000 0.00000 -0.00001 -0.00001 2.06084 R16 2.66612 -0.00002 0.00000 -0.00001 -0.00001 2.66611 R17 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R18 2.05910 0.00000 0.00000 0.00001 0.00001 2.05910 R19 2.05929 0.00000 0.00000 0.00000 0.00000 2.05930 R20 1.81570 0.00000 0.00000 0.00001 0.00001 1.81571 R21 2.62552 -0.00005 0.00000 -0.00008 -0.00008 2.62543 A1 1.88554 0.00000 0.00000 0.00000 0.00000 1.88554 A2 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A3 1.93802 0.00000 0.00000 0.00001 0.00001 1.93803 A4 1.89330 0.00000 0.00000 -0.00001 -0.00001 1.89329 A5 1.93202 0.00000 0.00000 0.00000 0.00000 1.93203 A6 1.91652 0.00000 0.00000 -0.00001 -0.00001 1.91650 A7 1.91955 0.00000 0.00000 -0.00001 -0.00001 1.91954 A8 1.92372 0.00000 0.00000 -0.00001 -0.00001 1.92371 A9 1.92001 0.00000 0.00000 -0.00001 -0.00001 1.92001 A10 1.93008 0.00000 0.00000 0.00001 0.00001 1.93009 A11 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A12 1.84381 0.00000 0.00000 0.00002 0.00002 1.84383 A13 1.97789 0.00000 0.00000 0.00003 0.00003 1.97792 A14 2.08662 0.00001 0.00000 0.00008 0.00008 2.08669 A15 2.00801 0.00000 0.00000 0.00002 0.00002 2.00803 A16 1.93348 0.00001 0.00000 0.00000 0.00000 1.93348 A17 1.91820 0.00000 0.00000 -0.00005 -0.00005 1.91815 A18 1.96059 -0.00002 0.00000 0.00006 0.00006 1.96065 A19 1.88935 0.00000 0.00000 -0.00001 -0.00001 1.88934 A20 1.86825 0.00000 0.00000 0.00001 0.00001 1.86826 A21 1.89175 0.00001 0.00000 -0.00001 -0.00001 1.89174 A22 1.93881 0.00001 0.00000 -0.00002 -0.00002 1.93879 A23 1.93446 0.00001 0.00000 0.00005 0.00005 1.93451 A24 1.91385 -0.00004 0.00000 0.00001 0.00001 1.91386 A25 1.91577 -0.00001 0.00000 -0.00002 -0.00002 1.91575 A26 1.83817 0.00002 0.00000 -0.00003 -0.00003 1.83815 A27 1.92052 0.00001 0.00000 0.00000 0.00000 1.92053 A28 1.93536 0.00000 0.00000 -0.00002 -0.00002 1.93535 A29 1.93120 0.00000 0.00000 0.00000 0.00000 1.93121 A30 1.91020 0.00000 0.00000 0.00001 0.00001 1.91020 A31 1.89927 0.00000 0.00000 0.00001 0.00001 1.89928 A32 1.88812 0.00000 0.00000 0.00000 0.00000 1.88812 A33 1.89881 0.00000 0.00000 0.00000 0.00000 1.89881 A34 1.88562 -0.00001 0.00000 -0.00005 -0.00005 1.88557 A35 1.87856 -0.00005 0.00000 0.00002 0.00002 1.87858 A36 1.74685 -0.00002 0.00000 -0.00002 -0.00002 1.74684 D1 -1.04439 0.00000 0.00000 -0.00010 -0.00010 -1.04449 D2 1.08812 0.00000 0.00000 -0.00011 -0.00011 1.08801 D3 3.11444 0.00000 0.00000 -0.00009 -0.00009 3.11435 D4 1.04988 0.00000 0.00000 -0.00008 -0.00008 1.04980 D5 -3.10079 0.00000 0.00000 -0.00009 -0.00009 -3.10088 D6 -1.07447 0.00000 0.00000 -0.00007 -0.00007 -1.07455 D7 3.13988 0.00000 0.00000 -0.00010 -0.00010 3.13978 D8 -1.01079 0.00000 0.00000 -0.00011 -0.00011 -1.01090 D9 1.01553 0.00000 0.00000 -0.00009 -0.00009 1.01544 D10 0.91553 0.00000 0.00000 -0.00043 -0.00043 0.91509 D11 -2.91085 0.00000 0.00000 -0.00025 -0.00025 -2.91110 D12 -1.21321 0.00000 0.00000 -0.00042 -0.00042 -1.21363 D13 1.24360 0.00000 0.00000 -0.00023 -0.00023 1.24337 D14 3.03660 0.00000 0.00000 -0.00045 -0.00045 3.03615 D15 -0.78977 0.00000 0.00000 -0.00027 -0.00027 -0.79004 D16 3.10360 0.00000 0.00000 -0.00017 -0.00017 3.10343 D17 -1.07032 0.00000 0.00000 -0.00017 -0.00017 -1.07049 D18 1.02196 0.00000 0.00000 -0.00017 -0.00017 1.02179 D19 -1.05330 0.00000 0.00000 -0.00020 -0.00020 -1.05349 D20 1.05597 0.00000 0.00000 -0.00019 -0.00019 1.05578 D21 -3.13494 0.00000 0.00000 -0.00019 -0.00019 -3.13513 D22 1.03010 0.00000 0.00000 -0.00018 -0.00018 1.02992 D23 3.13937 0.00000 0.00000 -0.00017 -0.00017 3.13919 D24 -1.05154 0.00000 0.00000 -0.00017 -0.00017 -1.05171 D25 1.06268 0.00000 0.00000 0.00044 0.00044 1.06311 D26 -1.05813 0.00000 0.00000 0.00046 0.00046 -1.05767 D27 3.13864 0.00000 0.00000 0.00043 0.00043 3.13908 D28 -0.50826 0.00000 0.00000 -0.00036 -0.00036 -0.50862 D29 -2.59536 0.00000 0.00000 -0.00031 -0.00031 -2.59567 D30 1.58013 0.00000 0.00000 -0.00030 -0.00030 1.57983 D31 1.93738 0.00000 0.00000 -0.00017 -0.00017 1.93721 D32 -0.14972 0.00000 0.00000 -0.00012 -0.00012 -0.14985 D33 -2.25742 0.00000 0.00000 -0.00011 -0.00011 -2.25753 D34 2.86994 -0.00001 0.00000 -0.00014 -0.00014 2.86980 D35 -1.27847 0.00000 0.00000 -0.00014 -0.00014 -1.27862 D36 0.84532 -0.00001 0.00000 -0.00010 -0.00010 0.84522 D37 -1.28726 0.00000 0.00000 -0.00009 -0.00009 -1.28735 D38 0.84751 0.00000 0.00000 -0.00009 -0.00009 0.84742 D39 2.97131 -0.00001 0.00000 -0.00005 -0.00005 2.97125 D40 0.74708 0.00000 0.00000 -0.00011 -0.00011 0.74697 D41 2.88185 0.00001 0.00000 -0.00011 -0.00011 2.88174 D42 -1.27754 -0.00001 0.00000 -0.00007 -0.00007 -1.27761 D43 -1.18049 0.00001 0.00000 0.00009 0.00009 -1.18040 D44 3.01528 0.00001 0.00000 0.00012 0.00012 3.01541 D45 0.95164 0.00000 0.00000 0.00016 0.00016 0.95180 D46 0.96945 -0.00001 0.00000 0.00016 0.00016 0.96961 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-3.040163D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5283 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5201 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4244 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5071 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1857 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0931 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0887 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5415 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4108 -DE/DX = 0.0 ! ! R17 R(15,16) 1.089 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9608 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3894 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.0332 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7122 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0403 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.478 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6968 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8082 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.9822 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.2212 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.0085 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.5854 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.3236 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.6425 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.3247 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.5544 -DE/DX = 0.0 ! ! A15 A(7,6,9) 115.0504 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.78 -DE/DX = 0.0 ! ! A17 A(6,9,11) 109.9047 -DE/DX = 0.0 ! ! A18 A(6,9,12) 112.3337 -DE/DX = 0.0 ! ! A19 A(10,9,11) 108.252 -DE/DX = 0.0 ! ! A20 A(10,9,12) 107.0426 -DE/DX = 0.0 ! ! A21 A(11,9,12) 108.3892 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.0854 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.8364 -DE/DX = 0.0 ! ! A24 A(9,12,21) 109.6556 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.7657 -DE/DX = 0.0 ! ! A26 A(13,12,21) 105.3196 -DE/DX = 0.0 ! ! A27 A(14,12,21) 110.0379 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.888 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6497 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.4461 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.8204 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.1812 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7939 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.038 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.6335 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.0871 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.8394 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.3445 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 178.4441 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.1537 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.6624 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -61.5628 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 179.9021 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.914 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 58.1856 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 52.456 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -166.7792 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -69.5118 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 71.2531 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 173.9846 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -45.2505 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 177.8233 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -61.3247 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 58.5541 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -60.3496 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 60.5025 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -179.6187 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 59.0204 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) 179.8724 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -60.2488 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) 60.8869 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) -60.6262 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) 179.831 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -29.1209 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -148.7031 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 90.5348 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 111.0037 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -8.5785 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -129.3406 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 164.4354 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -73.2511 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) 48.4334 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -73.7547 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 48.5588 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 170.2433 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 42.8043 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 165.1178 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -73.1977 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) -67.6372 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) 172.763 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) 54.5249 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) 55.5453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE228\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M024\\0,2\C,1.9867953541,1.3658054397,-0.3635941134\H,2.3086816 483,1.3471551667,-1.4053752274\H,1.2880984963,2.1952381409,-0.24063423 36\H,2.8554294672,1.5497352364,0.2672873606\C,1.3303320528,0.043452871 5,0.0316305549\C,0.1158489992,-0.2160288059,-0.8450107264\H,0.33080453 01,-0.1498006089,-1.909203508\H,-0.6740618168,0.8583229611,-0.62153725 88\C,-0.863898072,-1.2937773051,-0.4577443204\H,-0.3642790018,-2.08961 33887,0.1006440889\H,-1.3068721931,-1.7304624656,-1.3512396212\C,-1.99 98653485,-0.7589086301,0.4365804315\H,-2.8287570886,-1.4638987129,0.48 06888011\H,-1.6363941947,-0.5535201402,1.4440576489\C,2.3336811051,-1. 100519683,-0.0891315738\H,1.8881343185,-2.0427324736,0.2266554691\H,2. 6786631755,-1.202090926,-1.1177028692\H,3.1923468512,-0.8990501355,0.5 508811297\O,0.9512888364,0.0785778016,1.4042342124\H,0.3185800034,0.79 2348901,1.5199943909\O,-2.5385712312,0.4147374442,-0.1316111806\O,-1.5 645548913,1.4028513127,-0.0591104555\\Version=EM64L-G09RevD.01\State=2 -A\HF=-462.0051303\S2=0.758218\S2-1=0.\S2A=0.750039\RMSD=5.591e-09\RMS F=1.089e-05\ZeroPoint=0.1854523\Thermal=0.1953414\Dipole=0.5378219,-0. 7467003,-0.4084767\DipoleDeriv=0.0064983,-0.0564634,0.0359564,-0.05532 04,-0.0947573,0.0715823,-0.0159838,0.003289,0.0545384,0.0560978,-0.015 86,0.0421501,0.0038906,0.0553616,-0.0363204,0.070348,0.0164254,-0.1138 159,-0.0200819,0.1121827,0.0226928,0.0692839,-0.0487775,-0.0033029,0.0 299955,-0.0189627,0.058231,-0.0838816,-0.0557133,-0.0654224,-0.0272685 ,0.0511849,0.0141999,-0.1060944,-0.0263266,0.0082455,0.3391515,0.03877 05,-0.1348588,0.2503937,0.3091936,0.0136702,0.0813188,-0.0231952,0.554 9823,0.4667682,-0.0998901,-0.1750625,-0.5307963,0.1798779,0.1474843,0. 0124916,-0.0266682,0.0513115,-0.0329562,-0.0228892,0.0647848,0.0388416 ,0.0451724,-0.0408613,0.01543,0.0257543,-0.0859948,-0.4744483,0.141250 2,0.1877182,0.5065486,-0.0237715,-0.1793999,0.3138769,-0.120751,0.0270 443,-0.2553904,0.0306183,0.1131188,-0.0394028,-0.0160737,0.033865,0.23 87837,0.0719868,0.0099193,0.1202711,0.0607545,-0.0472936,0.0520559,-0. 0514564,0.0359534,-0.049981,0.0597625,0.0337561,-0.0103047,-0.0580648, -0.0470212,-0.0310271,0.0093857,-0.0524033,-0.0496046,-0.0781344,-0.06 38715,0.4367106,-0.068069,0.0066219,-0.0479893,0.3880817,-0.0679339,-0 .2136536,-0.0757294,0.3776714,-0.0576606,-0.0887591,0.0254431,-0.08656 54,-0.015883,0.0302477,-0.0019441,0.0127296,0.077814,0.0558829,0.04014 92,-0.0599489,-0.0041722,0.0032858,-0.0677875,0.0100175,0.0045333,-0.1 047358,-0.0740821,0.0639517,0.033297,-0.0329706,-0.0107007,-0.0171279, -0.1545052,0.0455635,0.095379,0.0365435,-0.0888253,0.0331879,-0.038897 9,-0.1016014,0.0327096,0.0253197,0.0532102,0.0552331,0.0637196,0.01360 7,0.0248521,-0.0051319,0.0660886,0.0154646,0.0750904,-0.0266426,-0.106 026,-0.1114103,0.0080867,-0.0626076,0.0082411,0.0398649,-0.0457548,-0. 1054698,-0.0114435,0.0182884,-0.5643301,-0.1129993,0.0971433,-0.117547 3,-0.4104476,-0.0760705,0.0506005,-0.0353268,-0.8277045,0.2780084,0.10 87254,0.0440047,0.0940702,0.1924678,0.0382191,0.0287026,0.0578769,0.27 46708,-0.7974152,0.2227623,0.1268229,-0.3482561,-0.1910128,0.1382251,0 .0123235,0.0188846,-0.2602512,0.6223098,-0.1733251,-0.2655789,0.342020 2,-0.3754829,0.0153411,-0.2670622,0.0731642,-0.1346854\Polar=112.48103 32,-1.9282243,90.8375432,-5.936283,0.7996732,79.1517222\PG=C01 [X(C6H1 3O3)]\NImag=1\\0.56538563,-0.04252284,0.49760990,0.01638390,0.02662530 ,0.58131510,-0.07032360,0.00069569,0.07414129,0.07193191,0.00141506,-0 .04869555,-0.00808023,-0.00051703,0.04998226,0.07511267,-0.00555617,-0 .29084979,-0.08264792,0.00660645,0.31549999,-0.16004446,0.12966343,0.0 2045309,-0.00617336,0.00599933,-0.00001880,0.17101665,0.12787520,-0.19 664111,-0.02272671,-0.00085918,0.00013080,0.00008641,-0.13927736,0.216 07897,0.01982028,-0.02359136,-0.05113329,0.02000730,-0.02391435,-0.002 15935,-0.02261530,0.02430847,0.05073913,-0.21839419,-0.03398696,-0.125 18472,0.00953861,0.00216440,0.00657048,-0.01529703,-0.00436169,-0.0116 3088,0.23509119,-0.03251008,-0.05381734,-0.02399254,-0.00012560,-0.001 22463,-0.00025839,0.01892119,0.00474361,0.01526728,0.03889176,0.058916 14,-0.12670668,-0.02638365,-0.13947997,-0.02484743,-0.00465014,-0.0156 8305,0.00474681,0.00117330,0.00253787,0.13772993,0.02686142,0.14705751 ,-0.09555159,-0.03817717,0.00466112,-0.00469894,-0.00528131,0.00050884 ,0.00858698,0.02014221,-0.00542713,-0.01270281,-0.02393626,0.00763127, 0.49649963,-0.03803399,-0.16134704,0.01056212,0.00367140,0.00459657,-0 .00339078,-0.01228357,-0.02201228,0.00666060,-0.00215645,-0.00640614,0 .00271780,-0.00615119,0.50284970,0.00681499,0.02092629,-0.07719899,0.0 1197447,0.02483137,-0.00820830,-0.00135432,-0.00509659,-0.00116113,-0. 00963365,-0.01875221,0.00329492,0.00180402,-0.00679852,0.47532596,-0.0 2035119,-0.01006806,-0.00819577,0.00009241,0.00041381,-0.00063466,0.00 094744,0.00153133,-0.00020718,-0.00049016,-0.00175046,0.00042126,-0.14 303411,-0.02159537,-0.04869064,0.40284278,-0.02763674,-0.00777689,-0.0 1624225,0.00037114,0.00053438,-0.00046919,-0.00024298,0.00089657,-0.00 043337,-0.00318009,-0.00483840,0.00083210,-0.02701964,-0.06653781,0.00 052856,0.12977734,0.27533938,0.00319597,-0.00093298,0.00865574,0.00030 368,-0.00003911,-0.00023987,0.00013568,0.00040357,-0.00008806,0.001973 46,0.00281988,-0.00037114,-0.04568866,0.00066082,-0.10366832,-0.020472 99,-0.03882620,0.57772644,0.00037284,0.00003644,0.00011367,-0.00058715 ,-0.00061421,-0.00005217,-0.00002210,-0.00002257,0.00009876,0.00010494 ,0.00025122,0.00014911,0.00926661,0.00062045,-0.02096527,-0.05634822,- 0.01531692,0.05591132,0.05811128,0.00029518,-0.00000858,-0.00030715,-0 .00070675,-0.00014317,-0.00006233,0.00003868,-0.00021520,-0.00012459,0 .00024386,-0.00001899,0.00022168,0.00128520,0.00234157,-0.00142840,-0. 01318227,-0.03202743,0.00708318,0.01733315,0.03568177,0.00065145,0.000 20584,0.00019372,-0.00048006,-0.00032477,0.00065726,-0.00011867,-0.000 05080,-0.00004558,-0.00008114,0.00000995,0.00033975,0.00971496,0.00131 747,-0.01262940,0.04890623,0.01735309,-0.31558267,-0.05516103,-0.01631 765,0.33390652,-0.00025448,0.00233139,-0.00064460,0.00010812,-0.000047 63,-0.00004398,-0.00007525,-0.00054113,-0.00009497,-0.00004819,-0.0001 5154,0.00008894,-0.01923133,0.01844819,0.00283151,0.03876446,-0.082815 70,-0.01426673,-0.00579443,0.01018054,-0.00013974,-0.01473584,-0.00203 909,0.00005516,0.00037543,0.00000687,-0.00003814,0.00007481,-0.0007024 5,-0.00094037,-0.00058304,0.00031282,-0.00031720,0.00004077,0.00754717 ,-0.00654848,-0.00237871,-0.04025932,0.02890150,0.00700284,0.00331508, -0.00608350,0.00077188,0.08973694,0.01609727,-0.00038230,-0.00028620,0 .00035320,0.00024942,-0.00011286,-0.00014342,-0.00026417,-0.00055085,0 .00022656,0.00027259,0.00007210,-0.00014332,-0.00271351,0.00165634,-0. 00088584,-0.03683835,0.04670948,-0.01404731,0.00976004,-0.01447617,-0. 00329563,0.03834369,-0.03554197,0.02710963,-0.00250407,0.00122523,-0.0 0359561,0.00015646,0.00028266,0.00009468,0.00019515,-0.00031193,-0.000 04276,-0.00033411,-0.00138357,0.00038635,-0.01493251,-0.01789011,0.007 57018,-0.11478390,-0.05903696,0.01736477,-0.00041315,-0.00907637,-0.00 055513,-0.00331505,0.00980621,0.00320993,0.45388104,-0.00019451,0.0002 1076,0.00004061,0.00005681,-0.00003132,0.00016046,0.00007036,0.0002350 2,0.00005851,-0.00003360,0.00027928,0.00027382,-0.00423233,-0.00314079 ,-0.00395920,-0.07373702,-0.13176795,0.03163969,-0.00159969,0.00203568 ,-0.00267900,0.00299156,-0.02194617,-0.00133032,0.00134158,0.52352265, -0.00338609,-0.00054997,-0.00213324,-0.00025185,-0.00009335,0.00032099 ,-0.00000916,0.00011510,-0.00014036,-0.00076333,-0.00100162,0.00051812 ,-0.00756241,-0.01456692,0.00839779,0.00531464,0.01647846,-0.09418528, 0.01663762,0.02134021,-0.00253303,0.00208504,-0.00335910,-0.00049550,0 .09536894,-0.00564570,0.54714807,0.00013107,0.00000989,0.00047671,0.00 004009,-0.00001985,-0.00003475,0.00001056,0.00013429,0.00001177,0.0000 6387,0.00013842,-0.00006024,0.00055878,0.00004306,-0.00095461,0.007256 30,-0.01398876,0.01271429,-0.00146871,-0.00098579,0.00040369,0.0031630 6,-0.00424986,-0.00162256,-0.09623566,0.08504577,-0.06475391,0.1122259 3,0.00018939,0.00006190,0.00006860,0.00008759,0.00003055,-0.00007833,- 0.00002253,0.00013732,0.00004717,-0.00007396,0.00008405,-0.00009281,0. 00037813,0.00081384,0.00193830,0.00579693,-0.01794271,0.01235594,-0.00 078860,-0.00127182,-0.00013319,0.00049777,-0.00148238,-0.00011323,0.08 790207,-0.18008660,0.09490443,-0.09516893,0.19696944,0.00015284,-0.000 10981,-0.00015534,0.00000122,0.00006209,-0.00001512,-0.00000527,-0.000 05495,0.00000012,0.00001641,-0.00000215,0.00005535,-0.00105968,-0.0000 9701,0.00031800,0.00036785,0.00841596,-0.00495219,0.00048475,0.0010903 1,-0.00002403,0.00075920,0.00057230,-0.00049193,-0.06829730,0.09540903 ,-0.11279409,0.06678887,-0.10649211,0.12200802,-0.00094080,-0.00001261 ,-0.00081288,-0.00001911,0.00000347,0.00006865,0.00002761,0.00002147,- 0.00001778,-0.00023320,-0.00035006,0.00013024,-0.00020576,-0.00379159, 0.00154559,-0.01166761,-0.00799773,-0.01653597,0.00002627,0.00076076,0 .00017233,-0.00000628,-0.00056109,-0.00014605,-0.09140610,-0.04239853, -0.09414236,-0.00625091,-0.00679017,-0.01132836,0.10351565,-0.00082582 ,-0.00000730,-0.00065430,-0.00001367,0.00001497,0.00004311,0.00002149, 0.00002515,-0.00001610,-0.00022183,-0.00027994,0.00007751,-0.00046065, -0.00221792,0.00294033,-0.01302442,-0.00851102,-0.01944873,0.00027965, 0.00079698,0.00027198,0.00126720,-0.00094533,-0.00071562,-0.04261982,- 0.09245233,-0.08549824,0.00864424,0.01082620,0.01933123,0.04995454,0.0 9582549,0.00025523,0.00002109,0.00020788,-0.00000456,-0.00001236,0.000 00537,0.00000116,-0.00000123,0.00000551,0.00010404,0.00008933,-0.00002 370,0.00090460,0.00160453,-0.00064287,0.00695427,0.00522733,0.00790266 ,0.00025038,0.00010734,0.00142973,-0.00063057,0.00072905,0.00004919,-0 .09340465,-0.08735109,-0.22897881,-0.00491664,-0.00648646,-0.01195845, 0.09401427,0.09368654,0.24963473,0.00013763,-0.00023795,0.00010612,-0. 00000112,0.00002365,-0.00005358,0.00004319,0.00020000,0.00003579,0.000 04622,0.00010489,-0.00004701,-0.00070734,-0.00248660,0.00057908,-0.023 98822,-0.00918315,0.01546447,-0.00260862,0.00093609,-0.00034524,-0.002 06379,-0.00487778,0.00266576,-0.10357306,0.01198153,0.03725883,-0.0107 3528,0.00634438,0.00915624,0.00784901,-0.00311677,-0.00715118,0.544037 60,-0.00077896,0.00019778,-0.00080490,0.00013374,0.00007173,-0.0000381 2,-0.00001460,-0.00027683,-0.00002662,-0.00005502,-0.00038297,-0.00003 566,0.00026948,-0.00278990,-0.00017535,-0.01302651,0.02331031,0.015207 58,-0.00124099,-0.00582917,0.00156592,0.00499250,-0.00395152,-0.001344 27,-0.00003966,-0.07800945,-0.01724024,0.01756072,-0.00947155,-0.01413 722,0.01084734,-0.00528949,-0.00653507,0.12019216,0.50175415,0.0000348 2,0.00028854,-0.00104661,0.00015021,0.00014800,-0.00012205,0.00010540, 0.00002513,0.00012754,-0.00032768,-0.00020999,0.00004235,-0.00146971,0 .00186374,0.00447371,0.01508396,0.00101725,-0.00860021,0.00047759,0.00 152040,0.00019936,-0.00514392,0.00819624,0.00337569,0.03284697,-0.0264 2897,-0.11278406,-0.01286187,0.00693689,0.00807922,0.02510235,-0.01053 242,-0.01969484,0.05177732,0.01403767,0.55283757,-0.00016391,0.0000607 1,-0.00012320,0.00001925,0.00001092,0.00000945,0.00000880,-0.00001586, -0.00000813,-0.00002917,-0.00007943,-0.00002964,0.00029769,-0.00041136 ,0.00025639,-0.00183750,0.00349147,0.00222621,-0.00064643,-0.00070234, 0.00023297,0.00050365,0.00030729,-0.00043937,-0.01562577,-0.01478300,0 .00073870,-0.00007043,0.00025495,-0.00031153,0.00131431,-0.00001789,0. 00019627,-0.21188252,-0.13755860,0.00391069,0.22167081,0.00016719,-0.0 0004338,0.00011447,-0.00001851,-0.00000873,0.00001398,0.00001961,0.000 05371,0.00001573,-0.00000073,0.00007108,0.00000698,-0.00010419,0.00059 411,-0.00008327,0.00209850,-0.00269119,-0.00140199,0.00021052,0.000692 06,-0.00026166,-0.00021509,0.00043102,-0.00003635,0.01005994,0.0100248 2,-0.00261120,-0.00077235,0.00012225,0.00071540,-0.00024087,0.00064358 ,0.00040603,-0.12613198,-0.15489571,0.00682108,0.14146143,0.17948912,0 .00011039,0.00001393,0.00028308,-0.00003936,-0.00004295,0.00004571,-0. 00001919,-0.00000408,-0.00001837,0.00005702,0.00007045,-0.00000831,0.0 0027123,0.00021900,-0.00120341,0.00225265,-0.00164757,-0.00122542,0.00 032165,0.00042001,-0.00013194,-0.00043465,-0.00018211,0.00000274,0.016 26556,0.01112441,-0.00213608,-0.00025103,-0.00021358,0.00031852,-0.000 23420,0.00088959,0.00051463,-0.00089343,0.00207315,-0.05186253,-0.0072 5995,-0.00807138,0.05131068,-0.00003152,-0.00004291,-0.00026757,0.0000 5550,0.00007796,-0.00008354,-0.00001312,-0.00003211,0.00001569,-0.0000 2070,-0.00004157,0.00001021,-0.00047308,0.00056008,0.00172618,0.001132 99,0.00104881,-0.00035538,0.00021612,-0.00041856,-0.00019354,-0.000111 56,0.00023822,0.00019336,0.00513831,0.00698148,0.02443307,0.00144766,- 0.00060182,-0.00086139,-0.00333798,0.00158146,0.00345163,-0.07706453,- 0.02205576,-0.07889131,-0.00603284,-0.00413529,-0.02083898,0.08648731, 0.00005470,0.00002318,0.00008235,-0.00001138,-0.00001670,0.00001782,0. 00000564,0.00000308,0.00000289,0.00002218,0.00003078,-0.00000435,0.000 06613,0.00007259,-0.00020211,0.00042282,-0.00053506,0.00047628,-0.0000 8627,0.00024444,-0.00001784,-0.00067954,0.00035366,0.00033068,-0.00308 154,-0.00247171,-0.01036452,-0.00006977,0.00026380,-0.00027533,0.00235 145,0.00034184,-0.00136149,-0.02695876,-0.06300384,-0.05817994,-0.0055 1641,-0.00176791,-0.01856456,0.01497614,0.06996782,-0.00000784,-0.0000 4746,0.00028734,-0.00006652,-0.00005911,0.00007310,-0.00001692,0.00000 475,-0.00003619,0.00007569,0.00005655,-0.00001011,0.00057252,-0.000281 39,-0.00163607,-0.00143623,0.00039175,0.00028824,-0.00000879,0.0000023 9,0.00013953,0.00136631,-0.00108741,-0.00115491,-0.00372357,-0.0060749 7,-0.01691413,-0.00020946,-0.00011508,0.00084735,0.00279139,-0.0009438 2,-0.00096555,-0.07672821,-0.05115025,-0.27018011,0.00148573,-0.000241 07,0.00408407,0.08869606,0.05137117,0.29442005,0.00948083,-0.00829511, -0.00255859,0.00010430,0.00023187,-0.00011353,-0.00082679,-0.00414950, 0.00071266,0.00051866,-0.00107374,0.00034156,-0.11858496,0.05477726,0. 00766772,-0.02777084,0.01836798,-0.00587677,0.00081772,-0.00046431,0.0 0053666,-0.00279942,0.00019743,-0.00073503,0.00012973,0.00009918,0.000 72085,-0.00110320,-0.00021723,-0.00041885,0.00036006,-0.00005428,-0.00 002992,0.00057100,0.00087278,-0.00097936,0.00002380,-0.00010328,-0.000 02429,-0.00003186,0.00001277,0.00012349,0.53036157,0.01980508,-0.03305 359,0.00014296,0.00068487,0.00095446,-0.00063576,-0.00197328,-0.004557 07,0.00146211,0.00127139,0.00139143,-0.00030590,0.04653818,-0.13587109 ,-0.00671411,0.00523616,0.00208743,0.00373455,-0.00010145,-0.00025089, -0.00022403,-0.00351385,0.00270742,0.00150793,-0.00081262,-0.00027934, 0.00024826,-0.00107109,-0.00014825,-0.00016160,-0.00011406,-0.00026038 ,0.00002403,0.00025388,0.00033798,-0.00080929,-0.00003450,-0.00008125, 0.00005081,-0.00005922,0.00000434,0.00015029,0.05842382,0.52407218,-0. 00572955,0.00685078,0.00288640,-0.00017672,0.00025811,-0.00008058,0.00 067994,0.00185217,-0.00041534,0.00020088,-0.00101111,0.00005097,-0.007 31625,0.00844403,-0.07039200,-0.01178689,0.01017427,0.00158786,0.00045 820,-0.00033954,-0.00002679,-0.00434742,0.00207124,0.00062766,-0.00075 080,0.00000424,0.00096942,0.00028136,-0.00025000,-0.00046990,0.0000772 2,-0.00019767,-0.00001355,0.00056972,0.00077810,-0.00183755,0.00005247 ,-0.00013369,0.00010850,-0.00018372,-0.00003220,0.00036561,0.00127254, -0.00710674,0.59084307,-0.00272689,0.00286750,0.00059277,-0.00014974,- 0.00005681,-0.00006316,0.00072340,0.00121922,-0.00015614,0.00010493,0. 00024372,0.00021186,0.00900112,0.01940004,-0.00711834,0.00114550,-0.00 004341,-0.00000602,-0.00005064,0.00001157,0.00000851,0.00011949,-0.000 01302,0.00008511,-0.00075412,0.00100171,-0.00059510,-0.00141750,-0.000 32775,0.00003490,0.00018072,-0.00019891,0.00011299,-0.00021540,0.00005 299,0.00018952,0.00001979,0.00000027,-0.00000080,0.00001915,-0.0000154 3,-0.00000539,-0.09510302,-0.09861944,0.03355310,0.10231225,0.00476587 ,-0.00298012,-0.00117238,-0.00000065,0.00029212,0.00006641,-0.00059017 ,-0.00149065,0.00047874,0.00012620,0.00038212,-0.00002848,-0.01148221, -0.02207623,0.00829489,-0.00157653,0.00016071,-0.00029356,0.00012684,- 0.00005095,-0.00005520,0.00019440,-0.00035011,-0.00024094,-0.00027546, 0.00022372,0.00033032,0.00036848,0.00071523,-0.00023734,-0.00002772,0. 00016600,-0.00011478,0.00027284,-0.00013161,-0.00021003,-0.00000608,0. 00001506,-0.00001101,-0.00000692,-0.00000580,-0.00001365,-0.09642142,- 0.24617642,0.06695151,0.10499870,0.26837911,0.00006033,-0.00040756,0.0 0006917,-0.00011464,-0.00026383,0.00031364,0.00012311,-0.00003632,0.00 059864,0.00023687,0.00021200,0.00005440,-0.00133367,-0.00255209,-0.001 34038,0.00027956,0.00074081,-0.00026107,-0.00001430,0.00006717,-0.0000 0348,-0.00003969,0.00002870,0.00000626,0.00010092,-0.00006141,-0.00023 773,-0.00027002,-0.00010434,0.00053134,-0.00007950,0.00002175,-0.00003 816,-0.00013020,0.00002131,0.00027274,0.00000634,-0.00000121,-0.000008 53,0.00005472,-0.00004078,-0.00005441,0.03258199,0.06808493,-0.0701386 5,-0.03566466,-0.07460750,0.07069390,0.00037282,-0.00080152,0.00009233 ,0.00036822,0.00018658,-0.00023439,-0.00011715,-0.00014188,-0.00018255 ,0.00002300,0.00004737,-0.00016422,-0.00581602,-0.00235107,0.01932857, 0.00012110,-0.00010993,0.00080106,-0.00041361,0.00014665,-0.00048051,0 .00039584,-0.00021283,-0.00009216,-0.00003435,-0.00008696,-0.00022056, 0.00008502,0.00017555,0.00009007,-0.00013366,0.00001814,-0.00003878,-0 .00005693,-0.00004385,0.00023290,0.00000070,0.00000566,-0.00002748,0.0 0006892,-0.00001026,-0.00009208,-0.07344194,0.00844222,0.07793152,-0.0 0476361,0.00232101,0.01203465,0.07712698,-0.00024070,0.00058606,-0.000 48483,0.00012074,-0.00079630,0.00038340,-0.00011245,0.00027888,0.00021 737,0.00000653,-0.00005852,-0.00002670,0.00347568,-0.00006341,-0.02239 635,-0.00047503,0.00045328,-0.00018841,0.00028323,0.00005594,0.0002582 4,-0.00028161,0.00010710,-0.00000310,-0.00005308,-0.00019750,0.0001048 1,0.00010609,0.00002207,0.00005555,-0.00006059,0.00007407,-0.00004171, -0.00001365,0.00003353,-0.00016140,0.00000885,-0.00000888,0.00002714,- 0.00002925,-0.00001942,0.00004522,0.00769098,-0.05044734,-0.02011244,- 0.00776703,0.00440659,0.02677171,-0.01074244,0.05153689,-0.00022267,0. 00034389,-0.00011974,-0.00014351,-0.00011370,0.00053614,-0.00009913,-0 .00008240,0.00029095,0.00012633,0.00001509,-0.00003551,-0.00099169,0.0 0149939,-0.00304440,-0.00066435,0.00023769,0.00008435,0.00001876,0.000 10725,0.00037019,0.00015839,-0.00014786,-0.00004048,0.00011181,0.00012 253,-0.00004664,-0.00001736,-0.00013546,-0.00002701,0.00008948,-0.0000 1606,0.00003853,-0.00008407,0.00001770,-0.00003770,0.00000667,0.000005 45,0.00002047,-0.00004421,0.00001942,0.00004602,0.08014030,-0.02294585 ,-0.28786565,0.00139340,-0.00133903,-0.00716633,-0.08764462,0.02431433 ,0.31154748,0.00075818,-0.00140916,0.00028501,0.00004034,0.00003937,0. 00013329,0.00021095,-0.00014873,0.00032996,0.00069248,0.00061644,-0.00 000165,-0.01991837,-0.00351383,-0.01393692,-0.00181759,0.00308251,0.00 106454,0.00018713,-0.00019746,-0.00011389,-0.00107471,0.00034507,-0.00 013124,-0.00004593,0.00029559,0.00013156,0.00033857,-0.00004461,-0.000 11297,-0.00002758,-0.00007572,0.00000050,0.00032431,0.00011184,-0.0006 5403,-0.00001953,-0.00003199,0.00004355,-0.00005819,0.00001283,0.00011 685,-0.21139730,-0.04166915,-0.12382271,-0.00987186,-0.00165524,-0.007 48151,0.00996099,0.00244886,0.00698278,0.22933436,0.00073106,0.0014103 1,0.00079995,-0.00005252,-0.00009603,0.00002147,-0.00025937,0.00029997 ,-0.00019111,-0.00020292,-0.00074223,-0.00023218,0.02222540,0.00190575 ,0.01539163,0.00173913,-0.00262901,-0.00071448,-0.00015085,0.00013067, 0.00007426,0.00171626,-0.00077780,-0.00034521,0.00003058,0.00003443,0. 00013534,0.00023794,0.00036971,-0.00020353,0.00000224,0.00012724,-0.00 001643,-0.00005513,-0.00028515,0.00029473,-0.00001461,0.00005068,-0.00 002674,0.00001426,0.00001378,-0.00008345,-0.04282938,-0.05664625,-0.03 148043,-0.02108690,-0.00463800,-0.01740171,-0.00194483,-0.00163896,-0. 00089908,0.04284351,0.06136324,0.00009237,0.00003838,-0.00019834,-0.00 012869,0.00001326,-0.00002763,0.00028428,0.00003674,0.00008893,0.00001 577,0.00046789,0.00021833,0.00253565,-0.00029734,0.00004610,-0.0000047 3,0.00040516,0.00040963,0.00018534,-0.00008374,0.00024179,0.00011572,- 0.00020290,-0.00002476,0.00018612,0.00003142,-0.00011929,-0.00006174,- 0.00010063,0.00005946,0.00001733,-0.00000315,0.00000948,0.00000356,-0. 00002906,0.00011963,-0.00001472,-0.00000617,0.00000060,-0.00000171,-0. 00000126,0.00000327,-0.12516591,-0.03031831,-0.14050428,0.00886406,0.0 0178319,0.00614619,-0.02414979,-0.00562592,-0.01579367,0.13698240,0.03 355344,0.14824202,-0.00529599,-0.00025085,0.02520101,-0.00102772,-0.00 463880,0.00211832,0.00124807,-0.00018620,-0.00114794,0.00159225,0.0023 0191,-0.00013115,-0.08435072,0.00724617,0.04202714,0.00806431,0.002411 12,-0.02373737,-0.00309110,-0.00093265,-0.00380527,0.00168501,-0.00200 096,-0.00013368,0.00172122,0.00040154,0.00098138,-0.00070478,0.0003261 5,0.00013822,0.00010732,0.00046973,-0.00049030,-0.00102393,-0.00070725 ,0.00336345,-0.00052503,0.00003045,-0.00107809,0.00027099,-0.00072460, -0.00211768,-0.01124187,0.00665161,0.03534321,0.00112533,-0.00056293,- 0.00042867,-0.00377674,0.00488263,0.00079713,0.00204499,-0.00210429,0. 00036151,0.32321738,-0.00981602,0.00177886,0.03455800,-0.00345675,-0.0 0492326,0.00301922,-0.00001537,0.00292516,-0.00023291,0.00158110,0.001 84547,-0.00041157,0.01811579,-0.08407905,-0.01040786,0.00202128,0.0014 0279,-0.00723693,-0.00146530,0.00080029,-0.00127603,-0.00083629,0.0002 4427,0.00029240,0.00063671,-0.00015137,-0.00029498,0.00004391,0.000782 74,0.00004884,-0.00002867,0.00046202,-0.00035446,0.00049497,-0.0009117 7,0.00052722,-0.00016247,0.00001375,-0.00029330,-0.00004704,-0.0002091 7,-0.00061436,0.01350915,-0.00326916,-0.03477414,-0.00140757,0.0022736 2,-0.00036525,0.00473069,-0.00460295,-0.00109919,-0.00094222,0.0011686 8,0.00009707,-0.27138794,0.37902673,0.01283869,0.00278765,-0.03303950, 0.00281776,0.00583472,-0.00028463,-0.00220715,-0.00105491,0.00097500,0 .00059942,-0.00098352,0.00155865,0.01685958,0.02272880,-0.19724036,0.0 0858691,-0.00302159,-0.04894164,-0.00713912,-0.00148908,-0.00406033,0. 00031785,0.00088217,0.00052436,0.00027980,0.00127294,0.00246511,0.0002 6003,-0.00064105,0.00014674,0.00011670,0.00017858,0.00035942,-0.000081 66,-0.00054296,-0.00315103,-0.00020331,0.00009448,0.00056248,-0.001133 53,0.00003021,0.00090298,0.01000643,-0.00555052,-0.01850128,-0.0011360 9,0.00018536,0.00067560,0.00155165,-0.00180860,0.00094856,-0.00000754, 0.00081225,0.00087064,-0.09375549,0.02791329,0.34251047,0.00000474,0.0 0005565,-0.00189497,0.00070827,0.00023285,-0.00074020,0.00010030,-0.00 075771,0.00070765,-0.00055446,-0.00005678,0.00020903,-0.00934543,0.009 62019,0.00137230,0.00328183,-0.00214287,-0.00098239,-0.00058887,0.0003 5406,-0.00020811,-0.00066195,0.00118862,-0.00064889,-0.00040898,-0.000 27861,-0.00005153,0.00025377,0.00023908,0.00004687,-0.00023481,0.00011 316,0.00011568,-0.00074058,-0.00088260,-0.00205214,0.00012042,0.000136 91,0.00036505,-0.00154261,-0.00098793,0.00065914,-0.00030650,-0.000754 58,0.00236440,0.00010865,-0.00008707,-0.00006946,0.00015954,0.00062777 ,0.00006770,0.00022543,-0.00008728,-0.00001728,-0.22699747,0.24755304, 0.05139989,0.23491962,-0.00157487,0.00276665,0.00111699,0.00001885,-0. 00072523,0.00004950,0.00073545,-0.00057861,0.00040275,-0.00014510,-0.0 0004143,-0.00004611,-0.00018037,-0.00240656,0.00141145,-0.00062322,0.0 0048960,0.00096334,0.00046551,0.00008614,0.00070663,0.00023366,0.00026 536,-0.00029750,-0.00008943,-0.00084255,-0.00026754,0.00005355,-0.0001 2701,-0.00015263,-0.00006025,0.00007446,0.00017014,-0.00071660,0.00064 383,-0.00220944,0.00028788,-0.00003567,0.00056178,-0.00123312,-0.00029 238,0.00098012,-0.00023599,0.00056382,-0.00116284,-0.00009542,0.000308 07,0.00009784,0.00030927,0.00032962,0.00010213,-0.00014023,0.00003923, 0.00011281,0.25656569,-0.29581105,-0.04745873,-0.25334431,0.29735090,0 .00071987,-0.00059403,0.00092517,-0.00055433,0.00001053,0.00017170,0.0 0008601,0.00131841,-0.00027406,-0.00032872,0.00016872,-0.00001126,0.03 012140,-0.03354388,-0.00956122,0.00016450,-0.00099148,0.00044271,0.000 13949,0.00036684,0.00039886,-0.00023538,-0.00063328,-0.00269444,-0.000 36931,-0.00040370,-0.00060161,0.00000278,0.00015521,0.00000362,0.00011 302,0.00005597,-0.00001916,-0.00010122,-0.00072498,0.00081592,0.000077 10,0.00010700,-0.00003580,-0.00008804,0.00016257,0.00020733,0.00155982 ,0.00019100,-0.00724992,-0.00027482,0.00009648,0.00001123,0.00140075,- 0.00144986,0.00009484,-0.00001207,0.00029042,0.00011506,0.01945687,-0. 00966705,-0.04883167,-0.05290973,0.04431191,0.06500426,0.00024854,0.00 052079,-0.00048427,0.00004879,0.00010619,-0.00001591,0.00003557,0.0001 4551,0.00005887,-0.00033175,-0.00018003,-0.00003205,-0.00224139,0.0063 9639,0.00521871,0.01670473,-0.01833008,-0.00373961,-0.00109634,0.00293 500,-0.00036674,-0.05915366,0.00674807,0.01618484,-0.02910151,0.026308 26,-0.00274384,-0.00278338,0.00242362,0.00244403,0.00184133,-0.0006666 1,-0.00073016,-0.11242239,0.03083699,-0.04863228,0.01051375,-0.0240949 0,0.01128263,-0.00818849,0.01679958,-0.01047633,-0.00183367,-0.0021223 8,-0.00269820,0.00029193,-0.00006306,0.00010503,0.00031676,-0.00017928 ,0.00007469,-0.00093929,0.00086615,-0.00001034,0.00066887,-0.00074788, -0.00215796,-0.00107074,-0.00003437,0.00047548,0.33209405,0.00051101,0 .00031806,-0.00030837,0.00011860,0.00007759,-0.00007366,0.00011726,0.0 0021478,0.00016174,-0.00028459,-0.00001857,-0.00004542,-0.00207247,0.0 0459152,0.00511582,0.01182574,-0.03080950,0.00268662,-0.00254151,0.004 74452,-0.00066973,-0.03525261,0.02556317,0.01894192,0.02483394,-0.0297 0057,0.00825289,0.00570829,-0.00068407,-0.00431930,-0.00157464,0.00160 735,0.00001559,0.07199168,-0.14627988,0.05377671,0.00895321,-0.0257989 4,0.01085131,0.00416587,-0.00870912,0.01002797,-0.00099335,-0.00198644 ,-0.00194317,-0.00006299,0.00056527,-0.00017842,0.00028199,-0.00020617 ,-0.00004532,-0.00056432,0.00100384,-0.00015842,0.00134384,0.00018305, -0.00232342,-0.00066716,-0.00049604,0.00052749,0.03458633,0.37517459,- 0.00004504,-0.00010194,0.00037367,-0.00010908,-0.00000277,0.00008895,- 0.00003345,-0.00002663,-0.00018277,0.00011879,0.00000119,0.00000556,0. 00046158,-0.00133139,-0.00227531,-0.00023929,0.00337855,0.00427454,-0. 00003777,-0.00003070,0.00017801,0.01313201,0.00823707,0.00187805,0.002 03321,-0.00738865,0.01154217,0.00367023,-0.00165957,-0.00129442,-0.000 94056,0.00005466,0.00249081,-0.05076486,0.04296161,-0.10206834,0.00019 948,-0.00006307,-0.00081190,-0.01899427,0.03779472,-0.01420800,0.00050 367,0.00030559,0.00066590,-0.00003445,0.00002940,-0.00007713,-0.000091 24,0.00004667,0.00004295,0.00022540,-0.00014348,-0.00005970,-0.0013880 8,-0.00002999,0.00107910,0.00057800,0.00000484,0.00001444,0.07419512,- 0.07147816,0.13155478,-0.00030958,-0.00166159,0.00125517,-0.00023151,- 0.00001247,0.00012022,-0.00058541,-0.00046336,-0.00026799,0.00065962,0 .00012222,-0.00003650,0.00758354,-0.01011811,-0.00806310,-0.07826449,0 .10849460,0.02050646,0.00402646,-0.00785423,0.00142226,0.06458633,-0.0 6483340,-0.02681742,0.01224637,0.00076888,-0.00919047,-0.00480483,-0.0 0058002,0.00191389,-0.00075845,-0.00105321,0.00103573,-0.00592523,-0.0 0946674,0.01773712,0.00234018,0.00165869,0.00013170,0.00206954,0.00341 766,-0.00099817,0.00207369,0.00353842,0.00402769,-0.00009946,-0.000418 87,0.00004280,-0.00044589,0.00030374,-0.00005582,0.00105262,-0.0016184 4,-0.00008920,-0.00371038,0.00162688,0.00218716,0.00256983,-0.00019659 ,0.00055654,-0.14360170,-0.12042410,-0.02243940,0.13952875,0.00036389, -0.00064772,0.00028688,-0.00020423,0.00001360,0.00001970,-0.00009831,0 .00068909,0.00003010,0.00008270,0.00040239,0.00005759,-0.00094557,-0.0 0226893,-0.00298596,0.02845518,-0.02750899,-0.01595190,0.00100628,-0.0 0171036,-0.00052535,-0.00825543,-0.03134494,-0.01411626,-0.00144837,0. 00451127,-0.00041643,-0.00176826,0.00001527,0.00054229,0.00006731,-0.0 0102164,0.00019406,-0.03901770,-0.05484048,0.00328787,0.00446584,-0.00 686957,0.00275569,-0.00094070,0.00571180,-0.00231818,0.00065437,0.0009 0841,0.00115953,-0.00010106,0.00001227,-0.00002579,-0.00021956,0.00015 542,0.00003907,0.00059664,-0.00046410,0.00028753,0.00086564,0.00105035 ,0.00215394,-0.00007442,-0.00156115,0.00024572,-0.08225428,-0.16935445 ,-0.01055795,0.09877004,0.28412247,0.00023635,0.00045948,-0.00019566,- 0.00008065,-0.00005501,0.00010093,0.00014605,0.00036142,0.00006425,-0. 00014755,0.00009969,0.00003259,-0.00248406,0.00292470,-0.00076848,0.04 083924,-0.05025881,-0.00920900,-0.00162824,0.00233260,0.00027817,-0.03 317698,0.01513386,-0.01073579,-0.00508013,0.00118534,0.00273817,0.0014 0446,0.00020931,-0.00018527,-0.00000090,0.00047488,-0.00031283,0.01876 380,0.01612164,0.00104131,-0.00100860,0.00461045,0.00019081,0.00335627 ,-0.00124373,0.00349459,-0.00026543,-0.00113035,-0.00060991,0.00000875 ,0.00010758,-0.00004724,-0.00004513,0.00007490,0.00015663,-0.00002131, 0.00036435,0.00015654,-0.00157453,0.00060198,0.00047133,0.00168897,0.0 0060255,0.00107400,-0.03795170,-0.02881469,-0.03321134,0.01702132,0.03 583783,0.04547619\\-0.00000038,0.00000063,0.00000015,-0.00000014,-0.00 000033,0.00000220,0.00000185,-0.00000174,0.00000139,-0.00000047,-0.000 00170,0.00000025,0.00000726,-0.00000041,-0.00000644,0.00000759,-0.0000 1400,-0.00000209,-0.00000275,0.00000320,0.00000172,-0.00002326,0.00002 577,0.00001381,0.00000018,0.00000009,-0.00000121,-0.00000122,0.0000020 3,-0.00000146,-0.00000010,0.00000071,0.00000095,-0.00000411,-0.0000017 4,-0.00000129,0.00000135,0.00000071,-0.00000079,0.00000555,0.00000009, 0.00000003,-0.00000035,-0.00000165,-0.00000141,0.00000050,0.00000031,- 0.00000217,-0.00000051,0.00000013,0.00000143,-0.00000176,-0.00000154,- 0.00000083,-0.00000183,-0.00000192,0.00000493,-0.00000030,-0.00000151, 0.00000574,-0.00003947,-0.00002985,-0.00000145,0.00005237,0.00002274,- 0.00001346\\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 7 days 1 hours 48 minutes 6.3 seconds. File lengths (MBytes): RWF= 1564 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 22:01:38 2018.