Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9427582/Gau-29537.inp" -scrdir="/scratch/9427582/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29543. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Mar-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=42-mha-r04-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.42372 -1.27009 -1.50631 6 2.57455 -0.89252 -0.48988 1 2.74889 -1.7405 0.18248 1 3.47183 -0.264 -0.4876 6 1.35703 -0.06265 -0.03406 6 0.05922 -0.96946 -0.18416 1 0.29873 -1.8762 0.38724 1 -0.02395 -1.25419 -1.23901 6 -1.29714 -0.42621 0.29144 1 -1.25049 -0.09163 1.33354 6 -2.37698 -1.50363 0.14472 1 -2.11402 -2.39568 0.72437 1 -2.49475 -1.79611 -0.90496 1 -3.33605 -1.12059 0.50526 6 1.52759 0.44068 1.41505 1 1.59151 -0.40533 2.10942 1 0.69838 1.08541 1.71532 1 2.45728 1.01492 1.49484 8 1.13323 0.97929 -0.90813 8 -1.76388 0.67755 -0.49948 8 -1.26317 1.92059 0.05894 1 -0.38613 1.97726 -0.38388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5423 estimate D2E/DX2 ! ! R5 R(5,6) 1.5903 estimate D2E/DX2 ! ! R6 R(5,15) 1.5435 estimate D2E/DX2 ! ! R7 R(5,19) 1.3783 estimate D2E/DX2 ! ! R8 R(6,7) 1.0982 estimate D2E/DX2 ! ! R9 R(6,8) 1.0958 estimate D2E/DX2 ! ! R10 R(6,9) 1.5366 estimate D2E/DX2 ! ! R11 R(9,10) 1.0955 estimate D2E/DX2 ! ! R12 R(9,11) 1.5325 estimate D2E/DX2 ! ! R13 R(9,20) 1.4358 estimate D2E/DX2 ! ! R14 R(11,12) 1.0959 estimate D2E/DX2 ! ! R15 R(11,13) 1.096 estimate D2E/DX2 ! ! R16 R(11,14) 1.0939 estimate D2E/DX2 ! ! R17 R(15,16) 1.0963 estimate D2E/DX2 ! ! R18 R(15,17) 1.0924 estimate D2E/DX2 ! ! R19 R(15,18) 1.0956 estimate D2E/DX2 ! ! R20 R(20,21) 1.4518 estimate D2E/DX2 ! ! R21 R(21,22) 0.9841 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.9424 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.219 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5616 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1968 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1324 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7088 estimate D2E/DX2 ! ! A7 A(2,5,6) 108.029 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.4509 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.3349 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.391 estimate D2E/DX2 ! ! A11 A(6,5,19) 103.8087 estimate D2E/DX2 ! ! A12 A(15,5,19) 111.5196 estimate D2E/DX2 ! ! A13 A(5,6,7) 104.1052 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5155 estimate D2E/DX2 ! ! A15 A(5,6,9) 119.311 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.6308 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8677 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8348 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.3975 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.1087 estimate D2E/DX2 ! ! A21 A(6,9,20) 112.844 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.6218 estimate D2E/DX2 ! ! A23 A(10,9,20) 107.6411 estimate D2E/DX2 ! ! A24 A(11,9,20) 104.9905 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.6455 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7957 estimate D2E/DX2 ! ! A27 A(9,11,14) 109.8813 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.369 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7288 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3552 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.4521 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.5082 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.4535 estimate D2E/DX2 ! ! A34 A(16,15,17) 109.0016 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.9891 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3455 estimate D2E/DX2 ! ! A37 A(9,20,21) 109.5235 estimate D2E/DX2 ! ! A38 A(20,21,22) 100.5795 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.4108 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 178.0942 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.4387 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.6995 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 56.9839 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -178.549 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.6907 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -62.6259 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.8411 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 54.3062 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -59.6969 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 175.8713 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -68.4138 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 177.5831 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.1513 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 171.4564 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 57.4533 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -66.9785 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -62.5615 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 176.0746 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.2083 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.1721 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -63.1919 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.9419 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 173.6398 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 52.2758 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -67.5904 estimate D2E/DX2 ! ! D28 D(5,6,9,10) -53.9931 estimate D2E/DX2 ! ! D29 D(5,6,9,11) -175.8328 estimate D2E/DX2 ! ! D30 D(5,6,9,20) 67.2226 estimate D2E/DX2 ! ! D31 D(7,6,9,10) 65.165 estimate D2E/DX2 ! ! D32 D(7,6,9,11) -56.6748 estimate D2E/DX2 ! ! D33 D(7,6,9,20) -173.6193 estimate D2E/DX2 ! ! D34 D(8,6,9,10) -177.7854 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 60.3748 estimate D2E/DX2 ! ! D36 D(8,6,9,20) -56.5697 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 58.6547 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -61.5655 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 178.7292 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -64.2333 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 175.5465 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 55.8412 estimate D2E/DX2 ! ! D43 D(20,9,11,12) -179.6079 estimate D2E/DX2 ! ! D44 D(20,9,11,13) 60.1719 estimate D2E/DX2 ! ! D45 D(20,9,11,14) -59.5334 estimate D2E/DX2 ! ! D46 D(6,9,20,21) -89.1807 estimate D2E/DX2 ! ! D47 D(10,9,20,21) 34.1443 estimate D2E/DX2 ! ! D48 D(11,9,20,21) 150.8848 estimate D2E/DX2 ! ! D49 D(9,20,21,22) 86.3529 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.423718 -1.270085 -1.506310 2 6 0 2.574546 -0.892522 -0.489877 3 1 0 2.748888 -1.740497 0.182475 4 1 0 3.471829 -0.264003 -0.487595 5 6 0 1.357033 -0.062645 -0.034057 6 6 0 0.059217 -0.969455 -0.184161 7 1 0 0.298730 -1.876197 0.387238 8 1 0 -0.023947 -1.254187 -1.239006 9 6 0 -1.297137 -0.426205 0.291440 10 1 0 -1.250494 -0.091625 1.333537 11 6 0 -2.376976 -1.503625 0.144716 12 1 0 -2.114015 -2.395681 0.724365 13 1 0 -2.494747 -1.796110 -0.904962 14 1 0 -3.336051 -1.120594 0.505262 15 6 0 1.527585 0.440684 1.415050 16 1 0 1.591512 -0.405328 2.109416 17 1 0 0.698378 1.085408 1.715316 18 1 0 2.457278 1.014919 1.494837 19 8 0 1.133233 0.979285 -0.908133 20 8 0 -1.763883 0.677546 -0.499475 21 8 0 -1.263169 1.920585 0.058938 22 1 0 -0.386132 1.977255 -0.383876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094732 0.000000 3 H 1.782980 1.096136 0.000000 4 H 1.774406 1.095517 1.775295 0.000000 5 C 2.182489 1.542338 2.190738 2.172235 0.000000 6 C 2.725678 2.535007 2.821924 3.497950 1.590334 7 H 2.910064 2.629883 2.462441 3.665114 2.141604 8 H 2.462269 2.728399 3.153683 3.710193 2.186042 9 C 4.217677 3.977164 4.255532 4.834898 2.698656 10 H 4.790964 4.312448 4.476469 5.064244 2.944546 11 C 5.082036 5.029287 5.131473 6.012071 4.006396 12 H 5.180145 5.071141 4.936673 6.100373 4.250463 13 H 4.982933 5.165898 5.355494 6.174267 4.312724 14 H 6.102762 5.998123 6.124945 6.933018 4.840987 15 C 3.502018 2.549963 2.787180 2.810111 1.543483 16 H 3.809704 2.821354 2.614440 3.209366 2.183321 17 H 4.347875 3.506435 3.813126 3.790219 2.193663 18 H 3.772168 2.755208 3.065884 2.568072 2.170069 19 O 2.661359 2.399163 3.346189 2.681725 1.378301 20 O 4.726837 4.613802 5.164987 5.319712 3.241082 21 O 5.120890 4.789867 5.432806 5.243217 3.287447 22 H 4.438506 4.124618 4.895997 4.462943 2.705954 6 7 8 9 10 6 C 0.000000 7 H 1.098201 0.000000 8 H 1.095758 1.770787 0.000000 9 C 1.536559 2.158343 2.156115 0.000000 10 H 2.188455 2.545638 3.077977 1.095484 0.000000 11 C 2.515658 2.712384 2.741104 1.532454 2.162406 12 H 2.753630 2.490955 3.086457 2.175672 2.534844 13 H 2.779504 3.078914 2.551493 2.177679 3.076412 14 H 3.467851 3.714364 3.745711 2.164501 2.468677 15 C 2.588836 2.816810 3.510535 3.161179 2.829792 16 H 2.815433 2.607803 3.813424 3.413175 2.962667 17 H 2.870366 3.270262 3.837118 2.880013 2.308520 18 H 3.536590 3.774209 4.333499 4.197694 3.872729 19 O 2.339922 3.244712 2.537112 3.053044 3.442976 20 O 2.477040 3.400329 2.702938 1.435850 2.053077 21 O 3.187496 4.118600 3.646849 2.358524 2.381964 22 H 2.986858 3.989078 3.362238 2.657556 2.824339 11 12 13 14 15 11 C 0.000000 12 H 1.095858 0.000000 13 H 1.096012 1.777399 0.000000 14 H 1.093861 1.779670 1.775626 0.000000 15 C 4.543092 4.667254 5.154111 5.188474 0.000000 16 H 4.562368 4.428408 5.264814 5.231232 1.096343 17 H 4.315979 4.583614 5.036373 4.754713 1.092434 18 H 5.615684 5.755218 6.179278 6.253186 1.095646 19 O 4.426613 4.959845 4.567830 5.136310 2.417185 20 O 2.355498 3.326425 2.611045 2.591238 3.815137 21 O 3.601824 4.449369 4.032333 3.707400 3.437652 22 H 4.044675 4.830771 4.353857 4.369125 3.042942 16 17 18 19 20 16 H 0.000000 17 H 1.781936 0.000000 18 H 1.773234 1.774066 0.000000 19 O 3.351533 2.661362 2.743835 0.000000 20 O 4.386069 3.336822 4.680737 2.941314 0.000000 21 O 4.214681 2.699773 4.089470 2.750275 1.451787 22 H 3.975460 2.525502 3.541276 1.891893 1.897579 21 22 21 O 0.000000 22 H 0.984119 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 1 0 2.423718 -1.270085 -1.506310 2 6 0 2.574546 -0.892522 -0.489877 3 1 0 2.748888 -1.740497 0.182475 4 1 0 3.471829 -0.264003 -0.487595 5 6 0 1.357033 -0.062645 -0.034057 6 6 0 0.059217 -0.969455 -0.184161 7 1 0 0.298730 -1.876197 0.387238 8 1 0 -0.023947 -1.254187 -1.239006 9 6 0 -1.297137 -0.426205 0.291440 10 1 0 -1.250494 -0.091625 1.333537 11 6 0 -2.376976 -1.503625 0.144716 12 1 0 -2.114015 -2.395681 0.724365 13 1 0 -2.494747 -1.796110 -0.904962 14 1 0 -3.336051 -1.120594 0.505262 15 6 0 1.527585 0.440684 1.415050 16 1 0 1.591512 -0.405328 2.109416 17 1 0 0.698378 1.085408 1.715316 18 1 0 2.457278 1.014919 1.494837 19 8 0 1.133233 0.979285 -0.908133 20 8 0 -1.763883 0.677546 -0.499475 21 8 0 -1.263169 1.920585 0.058938 22 1 0 -0.386132 1.977255 -0.383876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2629907 1.1610595 0.9493237 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 506.6638665359 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 = 506.6490316743 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.36D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.014160357 A.U. after 33 cycles NFock= 33 Conv=0.55D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.30890 -19.30370 -19.29066 -10.37240 -10.35168 Alpha occ. eigenvalues -- -10.31752 -10.29249 -10.29154 -10.28862 -1.20866 Alpha occ. eigenvalues -- -1.14963 -1.00728 -0.90335 -0.85992 -0.80694 Alpha occ. eigenvalues -- -0.80017 -0.70100 -0.65508 -0.62287 -0.58669 Alpha occ. eigenvalues -- -0.57444 -0.56737 -0.53077 -0.52426 -0.51813 Alpha occ. eigenvalues -- -0.50395 -0.49108 -0.48083 -0.47291 -0.47049 Alpha occ. eigenvalues -- -0.46257 -0.45804 -0.43479 -0.39633 -0.38270 Alpha occ. eigenvalues -- -0.36828 -0.35477 Alpha virt. eigenvalues -- 0.02491 0.03305 0.03530 0.04274 0.05085 Alpha virt. eigenvalues -- 0.05317 0.05733 0.05940 0.06525 0.07508 Alpha virt. eigenvalues -- 0.07550 0.07998 0.09390 0.09973 0.10286 Alpha virt. eigenvalues -- 0.10824 0.10889 0.11614 0.11923 0.12073 Alpha virt. eigenvalues -- 0.12742 0.13092 0.13322 0.13863 0.14006 Alpha virt. eigenvalues -- 0.14433 0.14880 0.15123 0.15654 0.16218 Alpha virt. eigenvalues -- 0.16737 0.17655 0.17817 0.18073 0.18964 Alpha virt. eigenvalues -- 0.19394 0.20076 0.20896 0.21397 0.21655 Alpha virt. eigenvalues -- 0.22252 0.22599 0.22939 0.23771 0.24013 Alpha virt. eigenvalues -- 0.24344 0.25073 0.25596 0.25877 0.26268 Alpha virt. eigenvalues -- 0.26369 0.26829 0.27313 0.27657 0.27947 Alpha virt. eigenvalues -- 0.28627 0.29146 0.29855 0.30345 0.30386 Alpha virt. eigenvalues -- 0.31080 0.31815 0.32267 0.32629 0.33116 Alpha virt. eigenvalues -- 0.33691 0.34104 0.34920 0.35258 0.35675 Alpha virt. eigenvalues -- 0.35914 0.36849 0.37183 0.37375 0.37801 Alpha virt. eigenvalues -- 0.38735 0.38846 0.39164 0.39328 0.39976 Alpha virt. eigenvalues -- 0.40047 0.40790 0.41184 0.41799 0.41961 Alpha virt. eigenvalues -- 0.42309 0.42698 0.43051 0.43463 0.43650 Alpha virt. eigenvalues -- 0.44553 0.44869 0.45177 0.45447 0.46291 Alpha virt. eigenvalues -- 0.46542 0.46836 0.47298 0.47347 0.47780 Alpha virt. eigenvalues -- 0.48114 0.48562 0.49412 0.50036 0.50423 Alpha virt. eigenvalues -- 0.51030 0.51919 0.52217 0.52486 0.52902 Alpha virt. eigenvalues -- 0.53624 0.54484 0.55040 0.55650 0.55822 Alpha virt. eigenvalues -- 0.56466 0.57142 0.57469 0.57794 0.58598 Alpha virt. eigenvalues -- 0.58955 0.59841 0.60321 0.60941 0.61651 Alpha virt. eigenvalues -- 0.62127 0.62760 0.63091 0.63269 0.64246 Alpha virt. eigenvalues -- 0.64599 0.65225 0.65919 0.67012 0.68161 Alpha virt. eigenvalues -- 0.68468 0.68704 0.69556 0.70439 0.70838 Alpha virt. eigenvalues -- 0.71766 0.71902 0.73512 0.73686 0.74017 Alpha virt. eigenvalues -- 0.74807 0.75676 0.76440 0.76978 0.77944 Alpha virt. eigenvalues -- 0.78598 0.79385 0.79552 0.80153 0.80866 Alpha virt. eigenvalues -- 0.81433 0.81879 0.81916 0.82915 0.83449 Alpha virt. eigenvalues -- 0.83552 0.84929 0.85348 0.85927 0.86545 Alpha virt. eigenvalues -- 0.86872 0.87074 0.88110 0.89490 0.89938 Alpha virt. eigenvalues -- 0.90059 0.90566 0.91483 0.92298 0.92694 Alpha virt. eigenvalues -- 0.92886 0.93558 0.93856 0.94303 0.95153 Alpha virt. eigenvalues -- 0.95705 0.96220 0.96464 0.97622 0.97858 Alpha virt. eigenvalues -- 0.98400 0.99564 0.99918 1.00607 1.01078 Alpha virt. eigenvalues -- 1.01835 1.02337 1.02839 1.03952 1.04219 Alpha virt. eigenvalues -- 1.04990 1.05652 1.06419 1.07217 1.07230 Alpha virt. eigenvalues -- 1.07845 1.08535 1.09310 1.10402 1.10448 Alpha virt. eigenvalues -- 1.11045 1.11981 1.12451 1.12788 1.13459 Alpha virt. eigenvalues -- 1.14376 1.14647 1.14986 1.16159 1.16549 Alpha virt. eigenvalues -- 1.17519 1.17858 1.18264 1.19023 1.19670 Alpha virt. eigenvalues -- 1.20533 1.21282 1.21990 1.23095 1.23903 Alpha virt. eigenvalues -- 1.24313 1.24976 1.25687 1.26532 1.27336 Alpha virt. eigenvalues -- 1.28258 1.28824 1.29170 1.29532 1.30823 Alpha virt. eigenvalues -- 1.31664 1.33016 1.33676 1.33970 1.34601 Alpha virt. eigenvalues -- 1.34927 1.35407 1.36165 1.36405 1.37582 Alpha virt. eigenvalues -- 1.38461 1.39443 1.39593 1.40411 1.41044 Alpha virt. eigenvalues -- 1.41393 1.42181 1.42761 1.44315 1.45215 Alpha virt. eigenvalues -- 1.45586 1.46369 1.47561 1.48122 1.48548 Alpha virt. eigenvalues -- 1.49061 1.49787 1.51737 1.52134 1.52814 Alpha virt. eigenvalues -- 1.53955 1.54354 1.54671 1.55345 1.55525 Alpha virt. eigenvalues -- 1.56904 1.57368 1.57641 1.58798 1.58993 Alpha virt. eigenvalues -- 1.59675 1.60187 1.61015 1.61169 1.61888 Alpha virt. eigenvalues -- 1.62155 1.62446 1.63706 1.63886 1.64443 Alpha virt. eigenvalues -- 1.65303 1.66260 1.66348 1.67253 1.67792 Alpha virt. eigenvalues -- 1.69017 1.69144 1.70257 1.71255 1.71916 Alpha virt. eigenvalues -- 1.73001 1.73863 1.75135 1.75614 1.76273 Alpha virt. eigenvalues -- 1.76566 1.76821 1.77599 1.78481 1.78950 Alpha virt. eigenvalues -- 1.79397 1.80884 1.81389 1.82088 1.82780 Alpha virt. eigenvalues -- 1.84378 1.85194 1.85487 1.86466 1.87473 Alpha virt. eigenvalues -- 1.88142 1.88850 1.89314 1.90754 1.91671 Alpha virt. eigenvalues -- 1.92969 1.93768 1.94490 1.94854 1.95559 Alpha virt. eigenvalues -- 1.96707 1.97368 1.99398 1.99988 2.00659 Alpha virt. eigenvalues -- 2.01012 2.02569 2.03442 2.04664 2.04867 Alpha virt. eigenvalues -- 2.05248 2.06911 2.07068 2.09020 2.09381 Alpha virt. eigenvalues -- 2.10874 2.11492 2.12662 2.13858 2.13986 Alpha virt. eigenvalues -- 2.15942 2.17295 2.17545 2.17683 2.18823 Alpha virt. eigenvalues -- 2.20338 2.21247 2.21676 2.22904 2.24177 Alpha virt. eigenvalues -- 2.25545 2.26903 2.27846 2.28498 2.29696 Alpha virt. eigenvalues -- 2.31098 2.32907 2.34462 2.34948 2.36141 Alpha virt. eigenvalues -- 2.37975 2.39112 2.39866 2.41252 2.41797 Alpha virt. eigenvalues -- 2.44181 2.45306 2.46662 2.49228 2.50151 Alpha virt. eigenvalues -- 2.51716 2.53292 2.53849 2.54576 2.55092 Alpha virt. eigenvalues -- 2.57583 2.59158 2.61637 2.63124 2.64811 Alpha virt. eigenvalues -- 2.66625 2.67301 2.68473 2.70131 2.72185 Alpha virt. eigenvalues -- 2.73589 2.75921 2.76574 2.78172 2.81732 Alpha virt. eigenvalues -- 2.84231 2.86957 2.87543 2.89389 2.90086 Alpha virt. eigenvalues -- 2.93780 2.95318 2.97242 2.97997 3.00412 Alpha virt. eigenvalues -- 3.01416 3.03055 3.04315 3.07404 3.09093 Alpha virt. eigenvalues -- 3.10533 3.12276 3.14507 3.16383 3.20496 Alpha virt. eigenvalues -- 3.21458 3.23004 3.24732 3.25950 3.27935 Alpha virt. eigenvalues -- 3.28666 3.29543 3.31265 3.32333 3.34521 Alpha virt. eigenvalues -- 3.34804 3.35848 3.38170 3.40589 3.41351 Alpha virt. eigenvalues -- 3.43416 3.44168 3.44487 3.45473 3.47222 Alpha virt. eigenvalues -- 3.47785 3.49452 3.50023 3.50822 3.52409 Alpha virt. eigenvalues -- 3.53410 3.53568 3.54789 3.54830 3.55584 Alpha virt. eigenvalues -- 3.57984 3.58258 3.58914 3.60288 3.61757 Alpha virt. eigenvalues -- 3.62251 3.64157 3.65797 3.66580 3.67100 Alpha virt. eigenvalues -- 3.67471 3.69118 3.70195 3.71021 3.73096 Alpha virt. eigenvalues -- 3.73400 3.74312 3.75216 3.75805 3.78438 Alpha virt. eigenvalues -- 3.78580 3.80491 3.81269 3.82232 3.83726 Alpha virt. eigenvalues -- 3.84665 3.87785 3.88528 3.90055 3.91267 Alpha virt. eigenvalues -- 3.92190 3.92677 3.93508 3.94053 3.94338 Alpha virt. eigenvalues -- 3.97133 3.97399 3.99027 3.99462 4.00768 Alpha virt. eigenvalues -- 4.01574 4.02326 4.03040 4.04164 4.05385 Alpha virt. eigenvalues -- 4.06397 4.08748 4.09074 4.10375 4.11777 Alpha virt. eigenvalues -- 4.12044 4.12875 4.15259 4.16206 4.16424 Alpha virt. eigenvalues -- 4.18957 4.19741 4.20861 4.21792 4.21899 Alpha virt. eigenvalues -- 4.24755 4.25129 4.25867 4.28217 4.29184 Alpha virt. eigenvalues -- 4.30155 4.31009 4.34848 4.36617 4.37365 Alpha virt. eigenvalues -- 4.37833 4.39801 4.40948 4.42309 4.43984 Alpha virt. eigenvalues -- 4.45350 4.48257 4.48987 4.50086 4.51216 Alpha virt. eigenvalues -- 4.52842 4.54865 4.55812 4.57099 4.58520 Alpha virt. eigenvalues -- 4.59598 4.60145 4.62311 4.62640 4.63992 Alpha virt. eigenvalues -- 4.64729 4.66223 4.67130 4.67242 4.70819 Alpha virt. eigenvalues -- 4.71339 4.72844 4.75205 4.77571 4.78081 Alpha virt. eigenvalues -- 4.78411 4.80817 4.83162 4.84531 4.85766 Alpha virt. eigenvalues -- 4.87775 4.88583 4.90359 4.90667 4.92939 Alpha virt. eigenvalues -- 4.94875 4.96582 4.98037 4.99541 5.01391 Alpha virt. eigenvalues -- 5.02078 5.03034 5.04268 5.06463 5.06971 Alpha virt. eigenvalues -- 5.07930 5.09324 5.10754 5.11856 5.13840 Alpha virt. eigenvalues -- 5.14411 5.14904 5.15645 5.17646 5.19275 Alpha virt. eigenvalues -- 5.20386 5.21084 5.22403 5.23905 5.25185 Alpha virt. eigenvalues -- 5.26129 5.27206 5.28571 5.30011 5.32444 Alpha virt. eigenvalues -- 5.33992 5.35295 5.36030 5.37766 5.40533 Alpha virt. eigenvalues -- 5.42269 5.43960 5.45539 5.47659 5.49011 Alpha virt. eigenvalues -- 5.50798 5.52814 5.54221 5.56824 5.57278 Alpha virt. eigenvalues -- 5.59202 5.61474 5.64916 5.67606 5.74903 Alpha virt. eigenvalues -- 5.80476 5.81413 5.83162 5.84406 5.86326 Alpha virt. eigenvalues -- 5.88035 5.89904 5.91443 5.93642 5.95825 Alpha virt. eigenvalues -- 5.97069 6.00009 6.04471 6.06234 6.08139 Alpha virt. eigenvalues -- 6.09162 6.17564 6.31788 6.35549 6.39708 Alpha virt. eigenvalues -- 6.45526 6.50803 6.51485 6.52450 6.53354 Alpha virt. eigenvalues -- 6.57741 6.58716 6.59730 6.61667 6.63135 Alpha virt. eigenvalues -- 6.65328 6.68464 6.70859 6.74029 6.75190 Alpha virt. eigenvalues -- 6.76254 6.77957 6.80778 6.81963 6.86248 Alpha virt. eigenvalues -- 6.91375 6.97416 7.02597 7.05071 7.06043 Alpha virt. eigenvalues -- 7.08292 7.11273 7.12981 7.15408 7.20180 Alpha virt. eigenvalues -- 7.24839 7.28887 7.40344 7.42326 7.49742 Alpha virt. eigenvalues -- 7.57393 7.60451 7.66861 7.74061 7.80539 Alpha virt. eigenvalues -- 8.19052 8.38655 15.11754 15.48066 15.65849 Alpha virt. eigenvalues -- 17.03408 17.47858 17.56442 17.60379 18.10523 Alpha virt. eigenvalues -- 19.13367 Beta occ. eigenvalues -- -19.30359 -19.29063 -19.28961 -10.37277 -10.35176 Beta occ. eigenvalues -- -10.31535 -10.29201 -10.29127 -10.28852 -1.20813 Beta occ. eigenvalues -- -1.09918 -1.00693 -0.89129 -0.85685 -0.80527 Beta occ. eigenvalues -- -0.79631 -0.69815 -0.64556 -0.62017 -0.57278 Beta occ. eigenvalues -- -0.56549 -0.55925 -0.52623 -0.52211 -0.51126 Beta occ. eigenvalues -- -0.49251 -0.49004 -0.47730 -0.46538 -0.46147 Beta occ. eigenvalues -- -0.45645 -0.43993 -0.42370 -0.37274 -0.36149 Beta occ. eigenvalues -- -0.35406 Beta virt. eigenvalues -- -0.08052 0.02516 0.03379 0.03544 0.04308 Beta virt. eigenvalues -- 0.05115 0.05331 0.05780 0.05947 0.06550 Beta virt. eigenvalues -- 0.07539 0.07567 0.08015 0.09406 0.10011 Beta virt. eigenvalues -- 0.10384 0.10854 0.10917 0.11643 0.12036 Beta virt. eigenvalues -- 0.12159 0.12797 0.13122 0.13369 0.13907 Beta virt. eigenvalues -- 0.14097 0.14452 0.14916 0.15152 0.15723 Beta virt. eigenvalues -- 0.16254 0.16783 0.17691 0.17843 0.18104 Beta virt. eigenvalues -- 0.18992 0.19443 0.20109 0.20936 0.21459 Beta virt. eigenvalues -- 0.21731 0.22322 0.22711 0.23080 0.23926 Beta virt. eigenvalues -- 0.24065 0.24393 0.25129 0.25745 0.25986 Beta virt. eigenvalues -- 0.26338 0.26414 0.26947 0.27356 0.27952 Beta virt. eigenvalues -- 0.28329 0.28710 0.29222 0.29960 0.30380 Beta virt. eigenvalues -- 0.30487 0.31170 0.31891 0.32293 0.32747 Beta virt. eigenvalues -- 0.33135 0.33731 0.34174 0.34957 0.35301 Beta virt. eigenvalues -- 0.35795 0.35935 0.36931 0.37250 0.37407 Beta virt. eigenvalues -- 0.37921 0.38867 0.38968 0.39203 0.39507 Beta virt. eigenvalues -- 0.40056 0.40158 0.40941 0.41262 0.41835 Beta virt. eigenvalues -- 0.42071 0.42362 0.42742 0.43078 0.43533 Beta virt. eigenvalues -- 0.43721 0.44597 0.44911 0.45193 0.45501 Beta virt. eigenvalues -- 0.46374 0.46670 0.46963 0.47333 0.47416 Beta virt. eigenvalues -- 0.47882 0.48145 0.48747 0.49444 0.50087 Beta virt. eigenvalues -- 0.50456 0.51070 0.51987 0.52218 0.52545 Beta virt. eigenvalues -- 0.53006 0.53671 0.54523 0.55107 0.55671 Beta virt. eigenvalues -- 0.55875 0.56518 0.57171 0.57530 0.57899 Beta virt. eigenvalues -- 0.58680 0.59011 0.59972 0.60389 0.60968 Beta virt. eigenvalues -- 0.61708 0.62167 0.62800 0.63132 0.63388 Beta virt. eigenvalues -- 0.64503 0.64745 0.65367 0.65989 0.67076 Beta virt. eigenvalues -- 0.68265 0.68508 0.68791 0.69627 0.70664 Beta virt. eigenvalues -- 0.70882 0.71873 0.71968 0.73586 0.73710 Beta virt. eigenvalues -- 0.74076 0.74886 0.75731 0.76469 0.77001 Beta virt. eigenvalues -- 0.77983 0.78674 0.79446 0.79656 0.80244 Beta virt. eigenvalues -- 0.80924 0.81462 0.81912 0.81999 0.82958 Beta virt. eigenvalues -- 0.83451 0.83599 0.84950 0.85339 0.85955 Beta virt. eigenvalues -- 0.86561 0.86882 0.87112 0.88167 0.89517 Beta virt. eigenvalues -- 0.90003 0.90089 0.90592 0.91535 0.92305 Beta virt. eigenvalues -- 0.92727 0.92951 0.93594 0.93931 0.94385 Beta virt. eigenvalues -- 0.95216 0.95834 0.96249 0.96482 0.97634 Beta virt. eigenvalues -- 0.98018 0.98411 0.99718 0.99938 1.00624 Beta virt. eigenvalues -- 1.01200 1.01827 1.02381 1.02906 1.04039 Beta virt. eigenvalues -- 1.04279 1.05054 1.05682 1.06431 1.07257 Beta virt. eigenvalues -- 1.07314 1.07892 1.08573 1.09390 1.10446 Beta virt. eigenvalues -- 1.10505 1.11177 1.12014 1.12521 1.12809 Beta virt. eigenvalues -- 1.13593 1.14426 1.14753 1.15235 1.16231 Beta virt. eigenvalues -- 1.16631 1.17590 1.17895 1.18267 1.19107 Beta virt. eigenvalues -- 1.19688 1.20571 1.21360 1.22165 1.23122 Beta virt. eigenvalues -- 1.24036 1.24356 1.25025 1.25780 1.26676 Beta virt. eigenvalues -- 1.27411 1.28333 1.28851 1.29244 1.29582 Beta virt. eigenvalues -- 1.30923 1.31756 1.33184 1.33849 1.34048 Beta virt. eigenvalues -- 1.34691 1.34989 1.35575 1.36247 1.36498 Beta virt. eigenvalues -- 1.37698 1.38657 1.39490 1.39646 1.40588 Beta virt. eigenvalues -- 1.41187 1.41619 1.42254 1.42847 1.44418 Beta virt. eigenvalues -- 1.45298 1.45634 1.46419 1.47610 1.48190 Beta virt. eigenvalues -- 1.48593 1.49463 1.49910 1.51823 1.52286 Beta virt. eigenvalues -- 1.52846 1.53975 1.54413 1.54712 1.55387 Beta virt. eigenvalues -- 1.55557 1.56926 1.57419 1.57705 1.58822 Beta virt. eigenvalues -- 1.59067 1.59703 1.60256 1.61091 1.61194 Beta virt. eigenvalues -- 1.61958 1.62260 1.62504 1.63769 1.63973 Beta virt. eigenvalues -- 1.64476 1.65410 1.66334 1.66432 1.67335 Beta virt. eigenvalues -- 1.67889 1.69070 1.69241 1.70308 1.71328 Beta virt. eigenvalues -- 1.72011 1.73150 1.73934 1.75194 1.75664 Beta virt. eigenvalues -- 1.76372 1.76610 1.76895 1.77649 1.78520 Beta virt. eigenvalues -- 1.79021 1.79429 1.80977 1.81464 1.82193 Beta virt. eigenvalues -- 1.82918 1.84438 1.85330 1.85646 1.86530 Beta virt. eigenvalues -- 1.87529 1.88278 1.89030 1.89455 1.90823 Beta virt. eigenvalues -- 1.91739 1.93108 1.93854 1.94741 1.94956 Beta virt. eigenvalues -- 1.95677 1.96884 1.97471 1.99588 2.00259 Beta virt. eigenvalues -- 2.00861 2.01138 2.02718 2.03531 2.04918 Beta virt. eigenvalues -- 2.05047 2.05439 2.06987 2.07347 2.09220 Beta virt. eigenvalues -- 2.09471 2.10950 2.11538 2.12773 2.13956 Beta virt. eigenvalues -- 2.14215 2.16019 2.17487 2.17683 2.17771 Beta virt. eigenvalues -- 2.18988 2.20495 2.21346 2.21854 2.23028 Beta virt. eigenvalues -- 2.24335 2.25681 2.27100 2.28039 2.28628 Beta virt. eigenvalues -- 2.29868 2.31478 2.33133 2.34612 2.35178 Beta virt. eigenvalues -- 2.36268 2.38116 2.39264 2.40108 2.41443 Beta virt. eigenvalues -- 2.42008 2.44564 2.45457 2.46930 2.49433 Beta virt. eigenvalues -- 2.50382 2.51952 2.53547 2.54439 2.54799 Beta virt. eigenvalues -- 2.55450 2.57924 2.59938 2.62321 2.63230 Beta virt. eigenvalues -- 2.65290 2.67095 2.67486 2.68931 2.70332 Beta virt. eigenvalues -- 2.72817 2.73944 2.76123 2.77102 2.78525 Beta virt. eigenvalues -- 2.81921 2.84624 2.87191 2.88227 2.89537 Beta virt. eigenvalues -- 2.90798 2.94438 2.95969 2.97369 2.98456 Beta virt. eigenvalues -- 3.00881 3.01792 3.03290 3.04899 3.07777 Beta virt. eigenvalues -- 3.09608 3.10785 3.12530 3.14664 3.16569 Beta virt. eigenvalues -- 3.20591 3.21600 3.23065 3.24806 3.26116 Beta virt. eigenvalues -- 3.28093 3.28775 3.29700 3.31338 3.32441 Beta virt. eigenvalues -- 3.34638 3.35040 3.35937 3.38269 3.40676 Beta virt. eigenvalues -- 3.41437 3.43548 3.44269 3.44616 3.45564 Beta virt. eigenvalues -- 3.47370 3.47853 3.49561 3.50078 3.50896 Beta virt. eigenvalues -- 3.52518 3.53595 3.53687 3.54927 3.54942 Beta virt. eigenvalues -- 3.55672 3.58137 3.58350 3.59008 3.60377 Beta virt. eigenvalues -- 3.61827 3.62388 3.64245 3.65924 3.66889 Beta virt. eigenvalues -- 3.67238 3.67639 3.69221 3.70341 3.71111 Beta virt. eigenvalues -- 3.73216 3.73531 3.74415 3.75265 3.75885 Beta virt. eigenvalues -- 3.78540 3.78691 3.80636 3.81359 3.82314 Beta virt. eigenvalues -- 3.83838 3.84846 3.87975 3.88653 3.90177 Beta virt. eigenvalues -- 3.91457 3.92331 3.92816 3.93716 3.94217 Beta virt. eigenvalues -- 3.94518 3.97239 3.97533 3.99282 3.99519 Beta virt. eigenvalues -- 4.00894 4.01669 4.02448 4.03142 4.04239 Beta virt. eigenvalues -- 4.05484 4.06528 4.08868 4.09167 4.10464 Beta virt. eigenvalues -- 4.11924 4.12192 4.13004 4.15525 4.16343 Beta virt. eigenvalues -- 4.16643 4.19187 4.19890 4.21087 4.21956 Beta virt. eigenvalues -- 4.22015 4.24882 4.25337 4.26008 4.28364 Beta virt. eigenvalues -- 4.29254 4.30309 4.31664 4.35096 4.36697 Beta virt. eigenvalues -- 4.37529 4.37986 4.40536 4.41029 4.42395 Beta virt. eigenvalues -- 4.44068 4.45476 4.48348 4.49053 4.50208 Beta virt. eigenvalues -- 4.51334 4.53024 4.54992 4.55866 4.57212 Beta virt. eigenvalues -- 4.58609 4.59673 4.60218 4.62412 4.62750 Beta virt. eigenvalues -- 4.64064 4.64821 4.66385 4.67250 4.67464 Beta virt. eigenvalues -- 4.71147 4.71414 4.72900 4.75375 4.77888 Beta virt. eigenvalues -- 4.78154 4.78513 4.80902 4.83799 4.84663 Beta virt. eigenvalues -- 4.85818 4.87905 4.89019 4.90594 4.90845 Beta virt. eigenvalues -- 4.93067 4.95074 4.96707 4.98117 4.99633 Beta virt. eigenvalues -- 5.01560 5.02342 5.03235 5.04474 5.06838 Beta virt. eigenvalues -- 5.07158 5.08281 5.09383 5.10873 5.11925 Beta virt. eigenvalues -- 5.13888 5.14884 5.15092 5.15731 5.17934 Beta virt. eigenvalues -- 5.19409 5.20571 5.21303 5.22563 5.24118 Beta virt. eigenvalues -- 5.25341 5.26421 5.27465 5.28734 5.30208 Beta virt. eigenvalues -- 5.32516 5.34202 5.35984 5.36305 5.38009 Beta virt. eigenvalues -- 5.40749 5.42469 5.44152 5.45836 5.47924 Beta virt. eigenvalues -- 5.49156 5.50939 5.52973 5.54371 5.56979 Beta virt. eigenvalues -- 5.57368 5.59286 5.61615 5.65023 5.67717 Beta virt. eigenvalues -- 5.75052 5.80684 5.81527 5.83271 5.84477 Beta virt. eigenvalues -- 5.86365 5.88113 5.90016 5.91532 5.93743 Beta virt. eigenvalues -- 5.95871 5.97257 6.00201 6.04531 6.06418 Beta virt. eigenvalues -- 6.08346 6.11300 6.17864 6.32108 6.35929 Beta virt. eigenvalues -- 6.39964 6.45850 6.51110 6.52400 6.53266 Beta virt. eigenvalues -- 6.54825 6.58423 6.60160 6.61150 6.62874 Beta virt. eigenvalues -- 6.63783 6.66957 6.68956 6.71742 6.74338 Beta virt. eigenvalues -- 6.76866 6.78571 6.80491 6.82454 6.84157 Beta virt. eigenvalues -- 6.87515 6.91684 6.97832 7.03150 7.05219 Beta virt. eigenvalues -- 7.06502 7.09815 7.12053 7.18047 7.19444 Beta virt. eigenvalues -- 7.23291 7.25795 7.29183 7.40640 7.42754 Beta virt. eigenvalues -- 7.55247 7.60207 7.62595 7.67216 7.74136 Beta virt. eigenvalues -- 7.80741 8.19089 8.38682 15.11949 15.50934 Beta virt. eigenvalues -- 15.65859 17.03481 17.47955 17.56549 17.60416 Beta virt. eigenvalues -- 18.10604 19.13499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.427737 0.489337 -0.004418 -0.016662 -0.072824 -0.023886 2 C 0.489337 6.899101 0.442160 0.417508 -0.479642 -0.026899 3 H -0.004418 0.442160 0.380956 0.003973 -0.036113 -0.014349 4 H -0.016662 0.417508 0.003973 0.396519 -0.045520 0.008490 5 C -0.072824 -0.479642 -0.036113 -0.045520 6.155312 -0.303547 6 C -0.023886 -0.026899 -0.014349 0.008490 -0.303547 6.258830 7 H 0.008857 -0.000687 -0.015414 -0.003645 -0.081954 0.242613 8 H -0.044985 -0.124053 -0.003099 -0.001506 -0.093434 0.455997 9 C 0.009587 0.001917 0.001026 -0.002126 -0.005067 -0.089598 10 H -0.000482 -0.002060 0.000179 -0.000105 0.019798 -0.045637 11 C -0.000031 -0.009353 -0.001044 0.000094 0.001655 0.018258 12 H -0.000345 -0.001343 0.000430 -0.000015 0.003098 0.003910 13 H -0.000060 -0.001912 -0.000351 -0.000010 0.005549 -0.008473 14 H 0.000205 0.000939 -0.000076 0.000012 -0.002362 -0.001399 15 C -0.006909 -0.121632 -0.011207 -0.037270 -0.312457 -0.075175 16 H -0.005114 -0.025195 -0.001683 0.000894 0.069883 0.011684 17 H 0.000054 0.018124 0.003570 -0.002182 -0.139913 -0.047271 18 H 0.001470 -0.046358 -0.008299 -0.014340 -0.066582 0.018761 19 O 0.015673 0.069077 -0.001223 0.001767 -0.849411 0.232347 20 O -0.000636 -0.003776 -0.000407 0.000865 0.009028 0.169175 21 O 0.000633 -0.001078 -0.000041 -0.000609 0.018596 -0.049591 22 H -0.000934 -0.011250 -0.000246 -0.000175 -0.025969 0.030782 7 8 9 10 11 12 1 H 0.008857 -0.044985 0.009587 -0.000482 -0.000031 -0.000345 2 C -0.000687 -0.124053 0.001917 -0.002060 -0.009353 -0.001343 3 H -0.015414 -0.003099 0.001026 0.000179 -0.001044 0.000430 4 H -0.003645 -0.001506 -0.002126 -0.000105 0.000094 -0.000015 5 C -0.081954 -0.093434 -0.005067 0.019798 0.001655 0.003098 6 C 0.242613 0.455997 -0.089598 -0.045637 0.018258 0.003910 7 H 0.546631 -0.076490 0.025409 -0.017540 0.042230 -0.015222 8 H -0.076490 0.684011 -0.140654 0.037835 -0.087275 0.005171 9 C 0.025409 -0.140654 5.844292 0.416252 -0.387984 0.021141 10 H -0.017540 0.037835 0.416252 0.603681 -0.177952 0.008930 11 C 0.042230 -0.087275 -0.387984 -0.177952 6.524461 0.360937 12 H -0.015222 0.005171 0.021141 0.008930 0.360937 0.362898 13 H 0.009982 -0.026384 -0.061629 -0.012842 0.433506 -0.003795 14 H 0.002997 -0.011022 -0.060713 -0.040732 0.462878 -0.019876 15 C -0.008858 0.047834 -0.035691 -0.008557 -0.007534 0.005157 16 H -0.006585 0.009020 -0.015120 0.003107 -0.000381 0.000202 17 H -0.010187 0.005374 -0.014983 -0.009196 -0.004128 0.001693 18 H 0.009718 0.001035 0.009311 0.003388 -0.000404 -0.000308 19 O 0.009164 0.002556 -0.001736 -0.004198 -0.002034 0.000142 20 O -0.009490 0.015841 -0.284831 -0.098755 0.083873 -0.013185 21 O 0.003063 -0.005046 0.010298 -0.027791 -0.002821 0.000900 22 H 0.000173 0.001345 -0.021086 0.005056 0.007584 0.000139 13 14 15 16 17 18 1 H -0.000060 0.000205 -0.006909 -0.005114 0.000054 0.001470 2 C -0.001912 0.000939 -0.121632 -0.025195 0.018124 -0.046358 3 H -0.000351 -0.000076 -0.011207 -0.001683 0.003570 -0.008299 4 H -0.000010 0.000012 -0.037270 0.000894 -0.002182 -0.014340 5 C 0.005549 -0.002362 -0.312457 0.069883 -0.139913 -0.066582 6 C -0.008473 -0.001399 -0.075175 0.011684 -0.047271 0.018761 7 H 0.009982 0.002997 -0.008858 -0.006585 -0.010187 0.009718 8 H -0.026384 -0.011022 0.047834 0.009020 0.005374 0.001035 9 C -0.061629 -0.060713 -0.035691 -0.015120 -0.014983 0.009311 10 H -0.012842 -0.040732 -0.008557 0.003107 -0.009196 0.003388 11 C 0.433506 0.462878 -0.007534 -0.000381 -0.004128 -0.000404 12 H -0.003795 -0.019876 0.005157 0.000202 0.001693 -0.000308 13 H 0.388775 -0.001228 -0.001729 -0.000185 -0.000836 0.000065 14 H -0.001228 0.403960 -0.001819 -0.000064 -0.000722 0.000015 15 C -0.001729 -0.001819 6.524175 0.316448 0.444902 0.486810 16 H -0.000185 -0.000064 0.316448 0.369737 -0.026113 -0.003993 17 H -0.000836 -0.000722 0.444902 -0.026113 0.475461 -0.043996 18 H 0.000065 0.000015 0.486810 -0.003993 -0.043996 0.466079 19 O -0.000474 0.000131 0.105752 -0.010615 0.042535 -0.013093 20 O 0.024117 0.032244 0.006020 0.002322 0.001880 -0.003251 21 O -0.002695 -0.002343 0.001482 -0.001163 -0.024810 0.008197 22 H 0.000026 -0.000365 0.007803 0.000350 -0.007328 -0.000230 19 20 21 22 1 H 0.015673 -0.000636 0.000633 -0.000934 2 C 0.069077 -0.003776 -0.001078 -0.011250 3 H -0.001223 -0.000407 -0.000041 -0.000246 4 H 0.001767 0.000865 -0.000609 -0.000175 5 C -0.849411 0.009028 0.018596 -0.025969 6 C 0.232347 0.169175 -0.049591 0.030782 7 H 0.009164 -0.009490 0.003063 0.000173 8 H 0.002556 0.015841 -0.005046 0.001345 9 C -0.001736 -0.284831 0.010298 -0.021086 10 H -0.004198 -0.098755 -0.027791 0.005056 11 C -0.002034 0.083873 -0.002821 0.007584 12 H 0.000142 -0.013185 0.000900 0.000139 13 H -0.000474 0.024117 -0.002695 0.000026 14 H 0.000131 0.032244 -0.002343 -0.000365 15 C 0.105752 0.006020 0.001482 0.007803 16 H -0.010615 0.002322 -0.001163 0.000350 17 H 0.042535 0.001880 -0.024810 -0.007328 18 H -0.013093 -0.003251 0.008197 -0.000230 19 O 9.357632 0.001588 -0.026625 0.010934 20 O 0.001588 8.747712 -0.175398 0.025366 21 O -0.026625 -0.175398 8.605440 0.145941 22 H 0.010934 0.025366 0.145941 0.531329 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006512 -0.001068 -0.000235 -0.000497 -0.002509 -0.003344 2 C -0.001068 0.003818 0.002037 -0.001470 0.009245 0.006920 3 H -0.000235 0.002037 0.010269 -0.006878 -0.009005 0.009529 4 H -0.000497 -0.001470 -0.006878 0.009252 0.002958 -0.005618 5 C -0.002509 0.009245 -0.009005 0.002958 0.201108 -0.120572 6 C -0.003344 0.006920 0.009529 -0.005618 -0.120572 0.225667 7 H 0.000081 -0.007031 -0.004697 0.001531 0.059216 -0.041444 8 H -0.002029 -0.000677 0.001156 -0.000719 -0.015145 0.015167 9 C -0.000046 0.003002 -0.000439 0.001096 -0.038984 0.025038 10 H -0.000063 -0.000246 -0.000011 0.000010 -0.000678 0.000952 11 C 0.000084 0.000466 -0.000158 0.000079 -0.002265 -0.001508 12 H 0.000032 -0.000052 0.000017 -0.000021 0.001656 -0.002436 13 H 0.000020 0.000022 -0.000079 0.000040 0.001119 -0.001676 14 H -0.000033 0.000411 0.000112 -0.000006 -0.004488 0.002731 15 C 0.001398 0.002084 -0.002145 0.000505 -0.006731 -0.004669 16 H -0.000223 -0.000080 0.001028 -0.000972 -0.000138 0.006616 17 H 0.000494 0.001498 0.000017 0.000035 -0.000495 -0.006933 18 H 0.000002 -0.000427 -0.000459 -0.000066 -0.001281 0.000811 19 O -0.000315 -0.006568 -0.001377 0.004036 -0.204627 0.049501 20 O 0.000033 -0.000670 -0.000166 0.000044 0.004096 -0.003229 21 O 0.000001 -0.000068 -0.000012 0.000008 -0.000626 -0.000277 22 H -0.000040 -0.000549 -0.000123 0.000049 -0.000073 -0.001495 7 8 9 10 11 12 1 H 0.000081 -0.002029 -0.000046 -0.000063 0.000084 0.000032 2 C -0.007031 -0.000677 0.003002 -0.000246 0.000466 -0.000052 3 H -0.004697 0.001156 -0.000439 -0.000011 -0.000158 0.000017 4 H 0.001531 -0.000719 0.001096 0.000010 0.000079 -0.000021 5 C 0.059216 -0.015145 -0.038984 -0.000678 -0.002265 0.001656 6 C -0.041444 0.015167 0.025038 0.000952 -0.001508 -0.002436 7 H 0.020822 -0.001415 -0.012240 -0.000675 -0.000363 0.002184 8 H -0.001415 -0.000292 0.001160 -0.000020 0.000793 -0.000575 9 C -0.012240 0.001160 0.016957 0.000005 -0.000801 0.000710 10 H -0.000675 -0.000020 0.000005 0.002617 -0.000175 0.000193 11 C -0.000363 0.000793 -0.000801 -0.000175 0.006264 -0.000241 12 H 0.002184 -0.000575 0.000710 0.000193 -0.000241 0.001291 13 H 0.000857 0.000150 0.000290 0.000041 0.000151 0.000099 14 H -0.003535 0.000817 -0.003739 -0.000773 0.000149 -0.003056 15 C 0.006196 -0.001562 -0.001132 -0.000823 0.000158 -0.000169 16 H -0.001814 0.000422 -0.000947 0.000288 -0.000134 0.000035 17 H 0.000568 -0.000939 0.000855 -0.001096 0.000153 0.000021 18 H 0.000019 0.000120 -0.000208 0.000248 -0.000027 0.000004 19 O -0.012194 0.006825 0.017191 0.001067 0.000404 -0.000127 20 O 0.001278 -0.000117 -0.001314 -0.000424 -0.000279 -0.000065 21 O 0.000062 0.000095 -0.000456 0.000017 0.000037 0.000008 22 H 0.000556 0.000057 -0.000177 -0.000068 0.000017 0.000019 13 14 15 16 17 18 1 H 0.000020 -0.000033 0.001398 -0.000223 0.000494 0.000002 2 C 0.000022 0.000411 0.002084 -0.000080 0.001498 -0.000427 3 H -0.000079 0.000112 -0.002145 0.001028 0.000017 -0.000459 4 H 0.000040 -0.000006 0.000505 -0.000972 0.000035 -0.000066 5 C 0.001119 -0.004488 -0.006731 -0.000138 -0.000495 -0.001281 6 C -0.001676 0.002731 -0.004669 0.006616 -0.006933 0.000811 7 H 0.000857 -0.003535 0.006196 -0.001814 0.000568 0.000019 8 H 0.000150 0.000817 -0.001562 0.000422 -0.000939 0.000120 9 C 0.000290 -0.003739 -0.001132 -0.000947 0.000855 -0.000208 10 H 0.000041 -0.000773 -0.000823 0.000288 -0.001096 0.000248 11 C 0.000151 0.000149 0.000158 -0.000134 0.000153 -0.000027 12 H 0.000099 -0.003056 -0.000169 0.000035 0.000021 0.000004 13 H -0.000563 -0.000646 -0.000050 -0.000019 -0.000017 -0.000003 14 H -0.000646 0.013605 0.000070 -0.000005 -0.000018 -0.000022 15 C -0.000050 0.000070 0.035850 -0.002982 -0.002303 0.003818 16 H -0.000019 -0.000005 -0.002982 0.004379 -0.002519 -0.000167 17 H -0.000017 -0.000018 -0.002303 -0.002519 0.009712 -0.001192 18 H -0.000003 -0.000022 0.003818 -0.000167 -0.001192 0.001014 19 O -0.000413 0.000794 0.005203 -0.000904 -0.001266 -0.002872 20 O 0.000051 0.000479 0.000789 -0.000072 0.000154 -0.000021 21 O 0.000021 0.000110 0.000616 0.000015 0.000072 -0.000041 22 H 0.000052 -0.000178 0.001791 -0.000121 0.000159 -0.000013 19 20 21 22 1 H -0.000315 0.000033 0.000001 -0.000040 2 C -0.006568 -0.000670 -0.000068 -0.000549 3 H -0.001377 -0.000166 -0.000012 -0.000123 4 H 0.004036 0.000044 0.000008 0.000049 5 C -0.204627 0.004096 -0.000626 -0.000073 6 C 0.049501 -0.003229 -0.000277 -0.001495 7 H -0.012194 0.001278 0.000062 0.000556 8 H 0.006825 -0.000117 0.000095 0.000057 9 C 0.017191 -0.001314 -0.000456 -0.000177 10 H 0.001067 -0.000424 0.000017 -0.000068 11 C 0.000404 -0.000279 0.000037 0.000017 12 H -0.000127 -0.000065 0.000008 0.000019 13 H -0.000413 0.000051 0.000021 0.000052 14 H 0.000794 0.000479 0.000110 -0.000178 15 C 0.005203 0.000789 0.000616 0.001791 16 H -0.000904 -0.000072 0.000015 -0.000121 17 H -0.001266 0.000154 0.000072 0.000159 18 H -0.002872 -0.000021 -0.000041 -0.000013 19 O 1.052725 -0.004524 0.001122 0.002206 20 O -0.004524 0.005863 0.000380 -0.000112 21 O 0.001122 0.000380 0.000927 0.000038 22 H 0.002206 -0.000112 0.000038 -0.000040 Mulliken charges and spin densities: 1 2 1 H 0.223736 -0.001747 2 C -1.482926 0.010595 3 H 0.265677 -0.001619 4 H 0.294042 0.003398 5 C 2.231877 -0.128219 6 C -0.765022 0.149731 7 H 0.345232 0.007960 8 H 0.347929 0.003272 9 C 0.781984 0.005820 10 H 0.347621 0.000388 11 C -1.254534 0.002805 12 H 0.279344 -0.000470 13 H 0.260583 -0.000556 14 H 0.239338 0.002778 15 C -1.317543 0.035914 16 H 0.312563 0.001687 17 H 0.338071 -0.003040 18 H 0.196003 -0.000763 19 O -0.939888 0.905885 20 O -0.530302 0.002174 21 O -0.474540 0.002048 22 H 0.300753 0.001958 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.699471 0.010627 5 C 2.231877 -0.128219 6 C -0.071861 0.160964 9 C 1.129605 0.006207 11 C -0.475269 0.004558 15 C -0.470906 0.033798 19 O -0.939888 0.905885 20 O -0.530302 0.002174 21 O -0.173786 0.004006 Electronic spatial extent (au): = 1372.3220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1796 Y= -3.2436 Z= 1.5741 Tot= 4.2130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0011 YY= -57.3329 ZZ= -56.7838 XY= 4.3876 XZ= 0.0740 YZ= 0.8409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0382 YY= -0.2937 ZZ= 0.2555 XY= 4.3876 XZ= 0.0740 YZ= 0.8409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9953 YYY= 7.9014 ZZZ= -3.0395 XYY= 4.8747 XXY= -5.4580 XXZ= 3.7734 XZZ= -3.2537 YZZ= 0.4029 YYZ= -1.1695 XYZ= 1.1191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1049.2646 YYYY= -478.2702 ZZZZ= -245.6209 XXXY= 15.6255 XXXZ= -8.8803 YYYX= 6.4990 YYYZ= -12.4648 ZZZX= 0.4357 ZZZY= 0.1971 XXYY= -270.1503 XXZZ= -221.7054 YYZZ= -117.5461 XXYZ= 3.2937 YYXZ= 4.2762 ZZXY= -4.4838 N-N= 5.066490316743D+02 E-N=-2.093300871910D+03 KE= 4.589772082578D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.97794 -0.34895 -0.32620 2 C(13) 0.00774 8.70106 3.10475 2.90236 3 H(1) 0.00005 0.21026 0.07503 0.07014 4 H(1) -0.00023 -1.02518 -0.36581 -0.34196 5 C(13) -0.03079 -34.61709 -12.35224 -11.54702 6 C(13) 0.06046 67.96772 24.25257 22.67159 7 H(1) 0.00634 28.35048 10.11616 9.45670 8 H(1) -0.00190 -8.48267 -3.02683 -2.82951 9 C(13) -0.00393 -4.41351 -1.57485 -1.47219 10 H(1) 0.00006 0.27121 0.09677 0.09047 11 C(13) 0.00498 5.59711 1.99719 1.86699 12 H(1) 0.00003 0.12333 0.04401 0.04114 13 H(1) -0.00008 -0.34014 -0.12137 -0.11346 14 H(1) 0.00054 2.39625 0.85504 0.79930 15 C(13) 0.01578 17.74509 6.33189 5.91913 16 H(1) 0.00043 1.90286 0.67899 0.63473 17 H(1) -0.00028 -1.24070 -0.44271 -0.41385 18 H(1) -0.00034 -1.50482 -0.53696 -0.50196 19 O(17) 0.03406 -20.64994 -7.36841 -6.88808 20 O(17) 0.00020 -0.12242 -0.04368 -0.04084 21 O(17) -0.00157 0.95254 0.33989 0.31773 22 H(1) -0.00001 -0.04438 -0.01584 -0.01480 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001382 0.005679 -0.004297 2 Atom 0.007552 0.009407 -0.016959 3 Atom -0.000157 0.003368 -0.003211 4 Atom 0.009274 -0.001762 -0.007512 5 Atom 0.014844 0.004634 -0.019478 6 Atom 0.041329 0.046249 -0.087578 7 Atom -0.004082 0.008933 -0.004851 8 Atom -0.008894 0.006743 0.002151 9 Atom 0.006848 -0.002545 -0.004303 10 Atom 0.001894 -0.002809 0.000915 11 Atom 0.006956 -0.002228 -0.004728 12 Atom 0.000887 0.000688 -0.001575 13 Atom 0.002102 -0.000537 -0.001564 14 Atom 0.002073 -0.000865 -0.001208 15 Atom -0.024427 -0.022759 0.047186 16 Atom -0.005120 -0.000973 0.006093 17 Atom -0.005808 -0.005859 0.011667 18 Atom -0.001869 -0.006370 0.008239 19 Atom 1.931446 -0.576707 -1.354740 20 Atom 0.006648 -0.012593 0.005945 21 Atom 0.008338 0.003166 -0.011504 22 Atom 0.011048 0.001498 -0.012546 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007975 -0.003352 0.005014 2 Atom -0.027014 -0.003295 0.001512 3 Atom -0.005062 0.001400 -0.003475 4 Atom -0.007486 0.001515 -0.001314 5 Atom 0.026318 0.024782 -0.020534 6 Atom 0.135762 -0.016660 -0.017382 7 Atom -0.001180 0.004203 -0.012080 8 Atom 0.013214 0.006579 0.009266 9 Atom 0.004615 -0.003759 -0.002626 10 Atom 0.000926 -0.005717 -0.000898 11 Atom 0.005307 0.000125 -0.000359 12 Atom 0.002348 -0.001303 -0.001448 13 Atom 0.002519 0.000778 0.000404 14 Atom 0.000840 -0.001067 -0.000161 15 Atom 0.000432 0.010273 0.004533 16 Atom -0.000008 0.002236 -0.004526 17 Atom -0.001492 -0.004373 0.003389 18 Atom 0.002367 0.008085 0.000742 19 Atom 2.022208 1.138899 0.629309 20 Atom 0.005599 -0.014597 -0.007950 21 Atom -0.018585 -0.002910 0.004020 22 Atom -0.021171 -0.011315 0.009462 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0066 -3.520 -1.256 -1.174 0.8493 0.4224 0.3166 1 H(1) Bbb -0.0064 -3.403 -1.214 -1.135 -0.1110 -0.4433 0.8895 Bcc 0.0130 6.923 2.470 2.309 -0.5161 0.7906 0.3296 Baa -0.0193 -2.596 -0.926 -0.866 0.6372 0.5714 0.5173 2 C(13) Bbb -0.0164 -2.198 -0.784 -0.733 -0.3341 -0.4001 0.8534 Bcc 0.0357 4.794 1.711 1.599 -0.6946 0.7166 0.0640 Baa -0.0050 -2.645 -0.944 -0.882 0.3254 0.5259 0.7858 3 H(1) Bbb -0.0032 -1.699 -0.606 -0.567 0.7811 0.3188 -0.5368 Bcc 0.0081 4.344 1.550 1.449 -0.5328 0.7885 -0.3071 Baa -0.0078 -4.162 -1.485 -1.388 0.0142 0.2295 0.9732 4 H(1) Bbb -0.0054 -2.902 -1.035 -0.968 0.4605 0.8625 -0.2101 Bcc 0.0132 7.063 2.520 2.356 0.8876 -0.4511 0.0934 Baa -0.0501 -6.726 -2.400 -2.244 -0.4781 0.5004 0.7218 5 C(13) Bbb 0.0126 1.695 0.605 0.565 0.3251 -0.6626 0.6747 Bcc 0.0375 5.032 1.795 1.678 0.8160 0.5572 0.1541 Baa -0.0920 -12.350 -4.407 -4.119 -0.7001 0.7030 0.1248 6 C(13) Bbb -0.0897 -12.036 -4.295 -4.015 0.1513 -0.0247 0.9882 Bcc 0.1817 24.386 8.701 8.134 0.6978 0.7107 -0.0890 Baa -0.0130 -6.910 -2.466 -2.305 -0.3356 0.4413 0.8322 7 H(1) Bbb -0.0035 -1.858 -0.663 -0.620 0.9294 0.2989 0.2164 Bcc 0.0164 8.769 3.129 2.925 -0.1532 0.8461 -0.5105 Baa -0.0165 -8.813 -3.145 -2.940 0.8798 -0.4690 -0.0773 8 H(1) Bbb -0.0045 -2.421 -0.864 -0.808 -0.1841 -0.4861 0.8543 Bcc 0.0211 11.234 4.009 3.747 0.4383 0.7374 0.5140 Baa -0.0062 -0.834 -0.297 -0.278 0.0527 0.5368 0.8421 9 C(13) Bbb -0.0039 -0.526 -0.188 -0.175 -0.4800 0.7531 -0.4500 Bcc 0.0101 1.359 0.485 0.453 0.8757 0.3805 -0.2973 Baa -0.0043 -2.313 -0.825 -0.771 0.6739 0.0256 0.7384 10 H(1) Bbb -0.0030 -1.586 -0.566 -0.529 -0.1105 0.9916 0.0665 Bcc 0.0073 3.899 1.391 1.300 0.7305 0.1264 -0.6711 Baa -0.0051 -0.681 -0.243 -0.227 -0.2775 0.6115 0.7410 11 C(13) Bbb -0.0043 -0.578 -0.206 -0.193 -0.3096 0.6732 -0.6716 Bcc 0.0094 1.259 0.449 0.420 0.9095 0.4158 -0.0025 Baa -0.0023 -1.226 -0.437 -0.409 0.1132 0.3602 0.9260 12 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 0.7308 -0.6616 0.1680 Bcc 0.0038 2.047 0.730 0.683 0.6732 0.6577 -0.3381 Baa -0.0021 -1.105 -0.394 -0.368 -0.5315 0.8335 0.1513 13 H(1) Bbb -0.0017 -0.907 -0.324 -0.302 -0.0579 -0.2139 0.9751 Bcc 0.0038 2.011 0.718 0.671 0.8451 0.5095 0.1619 Baa -0.0015 -0.821 -0.293 -0.274 0.3154 -0.1707 0.9335 14 H(1) Bbb -0.0011 -0.566 -0.202 -0.189 -0.1765 0.9560 0.2345 Bcc 0.0026 1.387 0.495 0.463 0.9324 0.2387 -0.2714 Baa -0.0259 -3.474 -1.239 -1.159 0.9871 0.0713 -0.1432 15 C(13) Bbb -0.0230 -3.091 -1.103 -1.031 -0.0795 0.9954 -0.0526 Bcc 0.0489 6.565 2.342 2.190 0.1388 0.0633 0.9883 Baa -0.0058 -3.080 -1.099 -1.027 0.9279 -0.2549 -0.2721 16 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 0.3431 0.8695 0.3553 Bcc 0.0086 4.588 1.637 1.530 0.1460 -0.4230 0.8943 Baa -0.0074 -3.934 -1.404 -1.312 0.7848 0.6157 0.0706 17 H(1) Bbb -0.0060 -3.211 -1.146 -1.071 -0.5747 0.7657 -0.2889 Bcc 0.0134 7.144 2.549 2.383 -0.2319 0.1861 0.9548 Baa -0.0081 -4.348 -1.552 -1.450 -0.6315 0.7235 0.2788 18 H(1) Bbb -0.0047 -2.528 -0.902 -0.843 0.6010 0.6840 -0.4135 Bcc 0.0129 6.877 2.454 2.294 0.4899 0.0936 0.8668 Baa -1.7115 123.842 44.190 41.309 -0.3967 0.2116 0.8932 19 O(17) Bbb -1.7006 123.053 43.908 41.046 -0.3632 0.8575 -0.3644 Bcc 3.4121 -246.894 -88.098 -82.355 0.8431 0.4690 0.2633 Baa -0.0155 1.124 0.401 0.375 -0.0151 0.9410 0.3380 20 O(17) Bbb -0.0079 0.572 0.204 0.191 0.7318 -0.2200 0.6451 Bcc 0.0234 -1.696 -0.605 -0.566 -0.6814 -0.2571 0.6853 Baa -0.0138 0.997 0.356 0.332 0.4891 0.6694 -0.5592 21 O(17) Bbb -0.0114 0.824 0.294 0.275 0.4532 0.3528 0.8186 Bcc 0.0252 -1.820 -0.649 -0.607 0.7452 -0.6538 -0.1308 Baa -0.0174 -9.280 -3.311 -3.095 0.1417 -0.3117 0.9395 22 H(1) Bbb -0.0154 -8.207 -2.928 -2.737 0.6559 0.7404 0.1467 Bcc 0.0328 17.487 6.240 5.833 0.7414 -0.5955 -0.3094 --------------------------------------------------------------------------------- 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 1 -0.000071840 0.001393965 0.003530808 2 6 -0.000819596 0.000999097 0.000421409 3 1 -0.001142503 0.003158133 -0.001997872 4 1 -0.003289651 -0.001905141 0.000264137 5 6 -0.002458940 0.001311872 -0.001821309 6 6 0.001979536 0.001923281 0.000495386 7 1 -0.001081849 0.003218000 -0.001758697 8 1 0.000076989 0.000990636 0.003114510 9 6 -0.002166382 0.003141237 -0.003564957 10 1 0.000473777 -0.001224734 -0.002925739 11 6 0.001007926 0.000915688 0.000515801 12 1 -0.000488798 0.003458689 -0.002068642 13 1 0.000990482 0.001325399 0.003415634 14 1 0.003668333 -0.001155301 -0.001218301 15 6 0.000281339 -0.000475138 -0.001530265 16 1 -0.000426542 0.002561790 -0.003038667 17 1 0.001927016 -0.002083074 -0.001652168 18 1 -0.003163867 -0.002117722 -0.000622154 19 8 0.001431407 -0.006916146 0.005305804 20 8 0.008548766 0.006869642 0.010446606 21 8 0.004118644 -0.013906137 -0.010754888 22 1 -0.009394247 -0.001484036 0.005443563 ------------------------------------------------------------------- Cartesian Forces: Max 0.013906137 RMS 0.003843469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017039496 RMS 0.003168453 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00282 0.00337 Eigenvalues --- 0.00610 0.01218 0.02910 0.04336 0.04379 Eigenvalues --- 0.04653 0.04898 0.05404 0.05441 0.05563 Eigenvalues --- 0.05617 0.05649 0.05651 0.05947 0.07294 Eigenvalues --- 0.07440 0.09334 0.12903 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17529 Eigenvalues --- 0.18093 0.19652 0.22092 0.24488 0.25000 Eigenvalues --- 0.28213 0.28313 0.28826 0.29198 0.33882 Eigenvalues --- 0.34090 0.34113 0.34127 0.34144 0.34156 Eigenvalues --- 0.34168 0.34183 0.34186 0.34271 0.34370 Eigenvalues --- 0.34533 0.38012 0.40160 0.49414 0.50593 RFO step: Lambda=-3.79497901D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09381855 RMS(Int)= 0.00318991 Iteration 2 RMS(Cart)= 0.00385669 RMS(Int)= 0.00002062 Iteration 3 RMS(Cart)= 0.00002725 RMS(Int)= 0.00001192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06874 -0.00375 0.00000 -0.01082 -0.01082 2.05792 R2 2.07140 -0.00385 0.00000 -0.01116 -0.01116 2.06024 R3 2.07023 -0.00379 0.00000 -0.01096 -0.01096 2.05927 R4 2.91460 -0.00682 0.00000 -0.02376 -0.02376 2.89083 R5 3.00530 -0.00874 0.00000 -0.03516 -0.03516 2.97014 R6 2.91676 -0.00727 0.00000 -0.02542 -0.02542 2.89134 R7 2.60461 -0.00883 0.00000 -0.01772 -0.01772 2.58689 R8 2.07530 -0.00381 0.00000 -0.01111 -0.01111 2.06418 R9 2.07068 -0.00326 0.00000 -0.00944 -0.00944 2.06124 R10 2.90368 -0.00691 0.00000 -0.02367 -0.02367 2.88001 R11 2.07017 -0.00314 0.00000 -0.00908 -0.00908 2.06109 R12 2.89592 -0.00691 0.00000 -0.02335 -0.02335 2.87257 R13 2.71336 -0.01044 0.00000 -0.02576 -0.02576 2.68761 R14 2.07087 -0.00403 0.00000 -0.01167 -0.01167 2.05921 R15 2.07116 -0.00373 0.00000 -0.01081 -0.01081 2.06035 R16 2.06710 -0.00402 0.00000 -0.01157 -0.01157 2.05552 R17 2.07179 -0.00393 0.00000 -0.01139 -0.01139 2.06040 R18 2.06440 -0.00315 0.00000 -0.00901 -0.00901 2.05539 R19 2.07047 -0.00384 0.00000 -0.01111 -0.01111 2.05936 R20 2.74348 -0.01704 0.00000 -0.04438 -0.04438 2.69910 R21 1.85971 -0.01091 0.00000 -0.02140 -0.02140 1.83832 A1 1.90140 0.00061 0.00000 0.00265 0.00264 1.90404 A2 1.88878 0.00058 0.00000 0.00494 0.00494 1.89372 A3 1.92966 -0.00056 0.00000 -0.00328 -0.00329 1.92637 A4 1.88839 0.00050 0.00000 0.00277 0.00277 1.89116 A5 1.93963 -0.00081 0.00000 -0.00563 -0.00564 1.93398 A6 1.91478 -0.00026 0.00000 -0.00102 -0.00102 1.91376 A7 1.88546 0.00025 0.00000 0.00101 0.00102 1.88648 A8 1.94519 0.00046 0.00000 0.00318 0.00318 1.94836 A9 1.92571 -0.00013 0.00000 0.00167 0.00167 1.92738 A10 1.94414 -0.00081 0.00000 -0.00614 -0.00614 1.93800 A11 1.81180 0.00013 0.00000 -0.00049 -0.00049 1.81131 A12 1.94638 0.00007 0.00000 0.00048 0.00047 1.94686 A13 1.81698 0.00129 0.00000 0.00545 0.00539 1.82237 A14 1.87650 0.00054 0.00000 0.00241 0.00243 1.87892 A15 2.08237 -0.00256 0.00000 -0.01257 -0.01259 2.06978 A16 1.87851 -0.00024 0.00000 0.00376 0.00375 1.88226 A17 1.90010 -0.00003 0.00000 -0.00452 -0.00453 1.89557 A18 1.89953 0.00114 0.00000 0.00674 0.00675 1.90627 A19 1.94425 -0.00001 0.00000 -0.00412 -0.00412 1.94013 A20 1.92176 -0.00046 0.00000 -0.00191 -0.00190 1.91986 A21 1.96950 -0.00079 0.00000 -0.00586 -0.00586 1.96364 A22 1.91326 0.00025 0.00000 0.00471 0.00470 1.91796 A23 1.87869 -0.00002 0.00000 0.00040 0.00035 1.87904 A24 1.83243 0.00111 0.00000 0.00776 0.00775 1.84018 A25 1.93113 -0.00053 0.00000 -0.00356 -0.00357 1.92756 A26 1.93375 -0.00083 0.00000 -0.00544 -0.00545 1.92830 A27 1.91779 -0.00013 0.00000 -0.00006 -0.00006 1.91773 A28 1.89140 0.00055 0.00000 0.00202 0.00201 1.89340 A29 1.89768 0.00043 0.00000 0.00336 0.00336 1.90104 A30 1.89115 0.00056 0.00000 0.00401 0.00401 1.89517 A31 1.92775 -0.00080 0.00000 -0.00537 -0.00539 1.92236 A32 1.94619 -0.00112 0.00000 -0.00734 -0.00735 1.93883 A33 1.91032 -0.00010 0.00000 0.00036 0.00036 1.91069 A34 1.90244 0.00082 0.00000 0.00325 0.00321 1.90565 A35 1.88477 0.00057 0.00000 0.00448 0.00448 1.88925 A36 1.89099 0.00071 0.00000 0.00520 0.00520 1.89619 A37 1.91155 -0.00473 0.00000 -0.01865 -0.01865 1.89290 A38 1.75544 -0.00078 0.00000 -0.00479 -0.00479 1.75065 D1 0.96710 0.00013 0.00000 -0.00076 -0.00076 0.96635 D2 3.10833 -0.00041 0.00000 -0.00572 -0.00572 3.10261 D3 -1.00249 -0.00009 0.00000 -0.00158 -0.00158 -1.00407 D4 -1.14667 0.00028 0.00000 0.00189 0.00189 -1.14478 D5 0.99456 -0.00026 0.00000 -0.00307 -0.00307 0.99149 D6 -3.11627 0.00007 0.00000 0.00107 0.00107 -3.11520 D7 3.04893 0.00033 0.00000 0.00266 0.00266 3.05159 D8 -1.09303 -0.00021 0.00000 -0.00230 -0.00230 -1.09533 D9 1.07933 0.00012 0.00000 0.00184 0.00184 1.08117 D10 0.94782 0.00006 0.00000 -0.06013 -0.06012 0.88770 D11 -1.04191 -0.00048 0.00000 -0.06787 -0.06787 -1.10978 D12 3.06953 -0.00057 0.00000 -0.06967 -0.06968 2.99985 D13 -1.19405 -0.00017 0.00000 -0.06087 -0.06085 -1.25490 D14 3.09941 -0.00071 0.00000 -0.06860 -0.06861 3.03080 D15 0.92767 -0.00080 0.00000 -0.07041 -0.07042 0.85725 D16 2.99248 0.00008 0.00000 -0.05801 -0.05800 2.93448 D17 1.00275 -0.00046 0.00000 -0.06575 -0.06575 0.93700 D18 -1.16899 -0.00054 0.00000 -0.06756 -0.06757 -1.23656 D19 -1.09190 -0.00010 0.00000 -0.00186 -0.00185 -1.09375 D20 3.07308 0.00016 0.00000 0.00269 0.00268 3.07576 D21 0.98102 0.00005 0.00000 0.00060 0.00061 0.98163 D22 1.01529 -0.00002 0.00000 -0.00261 -0.00260 1.01269 D23 -1.10291 0.00025 0.00000 0.00193 0.00192 -1.10099 D24 3.08822 0.00013 0.00000 -0.00015 -0.00015 3.08807 D25 3.03059 -0.00032 0.00000 -0.00674 -0.00673 3.02385 D26 0.91239 -0.00005 0.00000 -0.00220 -0.00221 0.91018 D27 -1.17968 -0.00017 0.00000 -0.00428 -0.00428 -1.18396 D28 -0.94236 -0.00015 0.00000 -0.04024 -0.04027 -0.98262 D29 -3.06886 -0.00014 0.00000 -0.04212 -0.04214 -3.11101 D30 1.17326 -0.00074 0.00000 -0.04691 -0.04693 1.12633 D31 1.13734 -0.00024 0.00000 -0.04553 -0.04551 1.09183 D32 -0.98916 -0.00024 0.00000 -0.04741 -0.04739 -1.03655 D33 -3.03023 -0.00084 0.00000 -0.05220 -0.05217 -3.08240 D34 -3.10294 0.00010 0.00000 -0.03980 -0.03980 3.14044 D35 1.05374 0.00010 0.00000 -0.04168 -0.04168 1.01206 D36 -0.98733 -0.00050 0.00000 -0.04647 -0.04646 -1.03379 D37 1.02372 0.00002 0.00000 -0.00173 -0.00173 1.02199 D38 -1.07452 0.00022 0.00000 0.00165 0.00164 -1.07288 D39 3.11941 0.00013 0.00000 0.00015 0.00015 3.11956 D40 -1.12108 0.00017 0.00000 0.00156 0.00157 -1.11951 D41 3.06386 0.00037 0.00000 0.00494 0.00494 3.06881 D42 0.97461 0.00028 0.00000 0.00344 0.00345 0.97806 D43 -3.13475 -0.00050 0.00000 -0.00515 -0.00515 -3.13990 D44 1.05020 -0.00030 0.00000 -0.00176 -0.00178 1.04842 D45 -1.03905 -0.00039 0.00000 -0.00327 -0.00328 -1.04233 D46 -1.55650 -0.00002 0.00000 -0.00383 -0.00384 -1.56034 D47 0.59593 -0.00056 0.00000 -0.01263 -0.01263 0.58330 D48 2.63344 0.00026 0.00000 -0.00324 -0.00323 2.63021 D49 1.50714 -0.00178 0.00000 -0.17989 -0.17989 1.32725 Item Value Threshold Converged? Maximum Force 0.017039 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.501572 0.001800 NO RMS Displacement 0.093292 0.001200 NO Predicted change in Energy=-2.085467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.425524 -1.331183 -1.456882 2 6 0 2.556938 -0.904715 -0.463508 3 1 0 2.715237 -1.711249 0.252764 4 1 0 3.445844 -0.274437 -0.472583 5 6 0 1.336347 -0.067123 -0.077799 6 6 0 0.060635 -0.976350 -0.205068 7 1 0 0.311055 -1.876867 0.360193 8 1 0 -0.041742 -1.257731 -1.253925 9 6 0 -1.271924 -0.438426 0.302478 10 1 0 -1.205320 -0.147825 1.351622 11 6 0 -2.357770 -1.487169 0.124238 12 1 0 -2.097848 -2.399133 0.661057 13 1 0 -2.483131 -1.731032 -0.931008 14 1 0 -3.303137 -1.109565 0.507470 15 6 0 1.466638 0.501607 1.336615 16 1 0 1.514454 -0.308939 2.064292 17 1 0 0.626185 1.148761 1.577128 18 1 0 2.385894 1.082074 1.411541 19 8 0 1.124957 0.922235 -0.999987 20 8 0 -1.716609 0.695428 -0.431920 21 8 0 -1.189770 1.869981 0.186875 22 1 0 -0.267060 1.828583 -0.118456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089007 0.000000 3 H 1.775182 1.090231 0.000000 4 H 1.768222 1.089718 1.767581 0.000000 5 C 2.164722 1.529763 2.171120 2.156111 0.000000 6 C 2.699193 2.510667 2.792239 3.467547 1.571728 7 H 2.840864 2.582160 2.412273 3.617761 2.125613 8 H 2.476688 2.739072 3.174385 3.706834 2.167936 9 C 4.190881 3.932473 4.185690 4.783822 2.661870 10 H 4.740364 4.245252 4.361485 4.997708 2.917161 11 C 5.040255 4.983879 5.079580 5.958930 3.962808 12 H 5.107550 5.016469 4.879106 6.044170 4.216381 13 H 4.952909 5.128708 5.331485 6.122464 4.252642 14 H 6.060144 5.943504 6.053737 6.870713 4.791037 15 C 3.475947 2.531193 2.762330 2.791541 1.530032 16 H 3.778054 2.798481 2.586501 3.188604 2.163042 17 H 4.311955 3.479765 3.781235 3.765274 2.172899 18 H 3.748764 2.737224 3.042020 2.552164 2.154145 19 O 2.641613 2.382462 3.321688 2.663963 1.368921 20 O 4.723872 4.563404 5.089415 5.252924 3.166611 21 O 5.100955 4.707415 5.298927 5.149984 3.194322 22 H 4.361824 3.945243 4.643523 4.281794 2.483197 6 7 8 9 10 6 C 0.000000 7 H 1.092319 0.000000 8 H 1.090761 1.764419 0.000000 9 C 1.524034 2.139689 2.146393 0.000000 10 H 2.170801 2.504378 3.061810 1.090682 0.000000 11 C 2.493605 2.707429 2.704804 1.520096 2.151384 12 H 2.726451 2.483162 3.032743 2.157568 2.518307 13 H 2.750869 3.081549 2.507722 2.158551 3.057735 14 H 3.440992 3.697679 3.709605 2.149017 2.457310 15 C 2.556949 2.818849 3.475828 3.074544 2.749790 16 H 2.776512 2.609697 3.785831 3.299191 2.816208 17 H 2.830577 3.276379 3.775208 2.783292 2.255305 18 H 3.501052 3.763724 4.298001 4.113584 3.796454 19 O 2.317175 3.216752 2.485543 3.048418 3.479265 20 O 2.450490 3.369803 2.701056 1.422221 2.038018 21 O 3.133486 4.039974 3.629939 2.312760 2.329897 22 H 2.825338 3.780698 3.296270 2.515207 2.635839 11 12 13 14 15 11 C 0.000000 12 H 1.089685 0.000000 13 H 1.090289 1.769031 0.000000 14 H 1.087736 1.771806 1.768573 0.000000 15 C 4.477855 4.645022 5.072225 5.102363 0.000000 16 H 4.488447 4.403033 5.193732 5.125806 1.090315 17 H 4.238278 4.565861 4.924612 4.656584 1.087665 18 H 5.546216 5.725903 6.091675 6.163255 1.089765 19 O 4.381609 4.917013 4.479161 5.099868 2.398621 20 O 2.341822 3.303975 2.593136 2.580219 3.646689 21 O 3.555082 4.390306 3.986194 3.666988 3.201695 22 H 3.927362 4.672580 4.271073 4.271096 2.623700 16 17 18 19 20 16 H 0.000000 17 H 1.775173 0.000000 18 H 1.766468 1.768741 0.000000 19 O 3.325252 2.634693 2.725982 0.000000 20 O 4.204712 3.119370 4.514241 2.906654 0.000000 21 O 3.947812 2.398052 3.860826 2.768542 1.428300 22 H 3.536549 2.033482 3.152195 1.880498 1.866411 21 22 21 O 0.000000 22 H 0.972797 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 1 0 2.440954 -1.430520 -1.314179 2 6 0 2.552038 -0.945178 -0.345654 3 1 0 2.685448 -1.707636 0.422111 4 1 0 3.446639 -0.323461 -0.370979 5 6 0 1.330141 -0.076262 -0.042132 6 6 0 0.049630 -0.981766 -0.145492 7 1 0 0.277947 -1.847959 0.479603 8 1 0 -0.029746 -1.325908 -1.177492 9 6 0 -1.289911 -0.403647 0.295064 10 1 0 -1.246219 -0.050012 1.325899 11 6 0 -2.380658 -1.452972 0.154061 12 1 0 -2.142254 -2.332401 0.751707 13 1 0 -2.482510 -1.759881 -0.887170 14 1 0 -3.331579 -1.045430 0.489961 15 6 0 1.431151 0.576803 1.337831 16 1 0 1.453801 -0.188115 2.114473 17 1 0 0.591054 1.243861 1.517520 18 1 0 2.353590 1.153704 1.400114 19 8 0 1.150348 0.856499 -1.027819 20 8 0 -1.706169 0.686595 -0.517839 21 8 0 -1.183817 1.892688 0.041204 22 1 0 -0.254363 1.825646 -0.237999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3243928 1.2016333 0.9807806 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 513.5264427803 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 = 513.5114810981 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.16D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 0.028055 0.007050 0.005917 Ang= 3.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -462.013135172 A.U. after 19 cycles NFock= 19 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000031180 -0.000092357 0.000031084 2 6 0.000815180 -0.000116456 0.000189205 3 1 0.000154043 0.000001397 -0.000074770 4 1 0.000087497 -0.000191765 -0.000114287 5 6 0.000707044 -0.001692981 -0.001278871 6 6 0.001224549 -0.000854648 0.000414892 7 1 -0.000103743 -0.000289673 -0.000357659 8 1 -0.000395189 -0.000328849 0.000115670 9 6 -0.003650477 -0.000531878 -0.003057099 10 1 -0.000133602 -0.000736254 0.000367126 11 6 0.000222899 -0.000579169 0.000750666 12 1 -0.000257571 -0.000194714 -0.000146347 13 1 -0.000024016 -0.000011391 0.000006641 14 1 -0.000086602 -0.000231339 0.000009401 15 6 0.002004140 0.000254389 0.000968904 16 1 -0.000218069 0.000340744 0.000259112 17 1 0.001614721 -0.001142448 0.002336400 18 1 0.000065693 -0.000176310 0.000221220 19 8 -0.001292417 0.000943241 0.003001686 20 8 0.001954743 0.003132503 0.004613889 21 8 -0.000811449 -0.003541083 -0.002268106 22 1 -0.001908554 0.006039040 -0.005988761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006039040 RMS 0.001692312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025989169 RMS 0.003655820 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 1.03D-03 DEPred=-2.09D-03 R=-4.92D-01 Trust test=-4.92D-01 RLast= 3.15D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58325. Iteration 1 RMS(Cart)= 0.05377814 RMS(Int)= 0.00106735 Iteration 2 RMS(Cart)= 0.00138933 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00000 0.00631 0.00000 0.00631 2.06424 R2 2.06024 -0.00003 0.00651 0.00000 0.00651 2.06675 R3 2.05927 -0.00004 0.00639 0.00000 0.00639 2.06566 R4 2.89083 0.00108 0.01386 0.00000 0.01386 2.90469 R5 2.97014 0.00259 0.02051 0.00000 0.02051 2.99064 R6 2.89134 0.00353 0.01483 0.00000 0.01483 2.90617 R7 2.58689 -0.00114 0.01034 0.00000 0.01034 2.59722 R8 2.06418 0.00003 0.00648 0.00000 0.00648 2.07067 R9 2.06124 0.00001 0.00551 0.00000 0.00551 2.06675 R10 2.88001 0.00338 0.01380 0.00000 0.01380 2.89381 R11 2.06109 0.00015 0.00529 0.00000 0.00529 2.06638 R12 2.87257 0.00073 0.01362 0.00000 0.01362 2.88619 R13 2.68761 0.00661 0.01502 0.00000 0.01502 2.70263 R14 2.05921 0.00003 0.00680 0.00000 0.00680 2.06601 R15 2.06035 0.00000 0.00631 0.00000 0.00631 2.06665 R16 2.05552 0.00000 0.00675 0.00000 0.00675 2.06227 R17 2.06040 -0.00009 0.00664 0.00000 0.00664 2.06704 R18 2.05539 -0.00141 0.00526 0.00000 0.00526 2.06065 R19 2.05936 -0.00002 0.00648 0.00000 0.00648 2.06584 R20 2.69910 -0.00253 0.02589 0.00000 0.02589 2.72498 R21 1.83832 -0.00019 0.01248 0.00000 0.01248 1.85080 A1 1.90404 -0.00012 -0.00154 0.00000 -0.00153 1.90251 A2 1.89372 -0.00015 -0.00288 0.00000 -0.00288 1.89084 A3 1.92637 0.00001 0.00192 0.00000 0.00192 1.92829 A4 1.89116 -0.00020 -0.00161 0.00000 -0.00161 1.88955 A5 1.93398 0.00016 0.00329 0.00000 0.00329 1.93728 A6 1.91376 0.00029 0.00060 0.00000 0.00060 1.91435 A7 1.88648 -0.00036 -0.00059 0.00000 -0.00059 1.88588 A8 1.94836 -0.00325 -0.00185 0.00000 -0.00185 1.94651 A9 1.92738 0.00165 -0.00097 0.00000 -0.00097 1.92640 A10 1.93800 0.00278 0.00358 0.00000 0.00358 1.94158 A11 1.81131 -0.00083 0.00029 0.00000 0.00029 1.81160 A12 1.94686 0.00024 -0.00027 0.00000 -0.00027 1.94658 A13 1.82237 -0.00512 -0.00315 0.00000 -0.00313 1.81924 A14 1.87892 0.00187 -0.00141 0.00000 -0.00142 1.87751 A15 2.06978 0.00591 0.00734 0.00000 0.00734 2.07713 A16 1.88226 0.00067 -0.00219 0.00000 -0.00218 1.88008 A17 1.89557 0.00136 0.00264 0.00000 0.00264 1.89822 A18 1.90627 -0.00492 -0.00394 0.00000 -0.00394 1.90233 A19 1.94013 -0.00142 0.00240 0.00000 0.00241 1.94253 A20 1.91986 -0.00105 0.00111 0.00000 0.00110 1.92096 A21 1.96364 0.00541 0.00342 0.00000 0.00342 1.96706 A22 1.91796 0.00048 -0.00274 0.00000 -0.00274 1.91522 A23 1.87904 0.00174 -0.00020 0.00000 -0.00019 1.87885 A24 1.84018 -0.00530 -0.00452 0.00000 -0.00452 1.83566 A25 1.92756 0.00045 0.00208 0.00000 0.00208 1.92964 A26 1.92830 -0.00011 0.00318 0.00000 0.00318 1.93148 A27 1.91773 0.00027 0.00003 0.00000 0.00003 1.91777 A28 1.89340 -0.00021 -0.00117 0.00000 -0.00117 1.89224 A29 1.90104 -0.00031 -0.00196 0.00000 -0.00196 1.89908 A30 1.89517 -0.00011 -0.00234 0.00000 -0.00234 1.89283 A31 1.92236 -0.00028 0.00314 0.00000 0.00315 1.92551 A32 1.93883 0.00371 0.00429 0.00000 0.00429 1.94313 A33 1.91069 -0.00034 -0.00021 0.00000 -0.00021 1.91047 A34 1.90565 -0.00188 -0.00187 0.00000 -0.00186 1.90378 A35 1.88925 -0.00023 -0.00261 0.00000 -0.00261 1.88663 A36 1.89619 -0.00108 -0.00304 0.00000 -0.00304 1.89316 A37 1.89290 0.02599 0.01088 0.00000 0.01088 1.90378 A38 1.75065 0.00318 0.00279 0.00000 0.00279 1.75345 D1 0.96635 -0.00055 0.00044 0.00000 0.00044 0.96679 D2 3.10261 0.00061 0.00334 0.00000 0.00333 3.10595 D3 -1.00407 -0.00022 0.00092 0.00000 0.00092 -1.00315 D4 -1.14478 -0.00051 -0.00110 0.00000 -0.00110 -1.14588 D5 0.99149 0.00065 0.00179 0.00000 0.00179 0.99328 D6 -3.11520 -0.00018 -0.00062 0.00000 -0.00062 -3.11582 D7 3.05159 -0.00055 -0.00155 0.00000 -0.00155 3.05004 D8 -1.09533 0.00061 0.00134 0.00000 0.00134 -1.09399 D9 1.08117 -0.00021 -0.00107 0.00000 -0.00107 1.08010 D10 0.88770 0.00031 0.03506 0.00000 0.03506 0.92276 D11 -1.10978 0.00114 0.03958 0.00000 0.03959 -1.07019 D12 2.99985 0.00174 0.04064 0.00000 0.04064 3.04050 D13 -1.25490 0.00282 0.03549 0.00000 0.03549 -1.21941 D14 3.03080 0.00366 0.04001 0.00000 0.04001 3.07082 D15 0.85725 0.00425 0.04107 0.00000 0.04107 0.89832 D16 2.93448 0.00163 0.03383 0.00000 0.03383 2.96830 D17 0.93700 0.00246 0.03835 0.00000 0.03835 0.97535 D18 -1.23656 0.00306 0.03941 0.00000 0.03941 -1.19715 D19 -1.09375 0.00050 0.00108 0.00000 0.00107 -1.09268 D20 3.07576 0.00061 -0.00156 0.00000 -0.00156 3.07420 D21 0.98163 -0.00016 -0.00035 0.00000 -0.00035 0.98127 D22 1.01269 -0.00025 0.00152 0.00000 0.00152 1.01421 D23 -1.10099 -0.00014 -0.00112 0.00000 -0.00112 -1.10210 D24 3.08807 -0.00091 0.00009 0.00000 0.00009 3.08816 D25 3.02385 0.00058 0.00393 0.00000 0.00393 3.02778 D26 0.91018 0.00069 0.00129 0.00000 0.00129 0.91147 D27 -1.18396 -0.00008 0.00250 0.00000 0.00250 -1.18146 D28 -0.98262 0.00235 0.02349 0.00000 0.02349 -0.95913 D29 -3.11101 0.00341 0.02458 0.00000 0.02459 -3.08642 D30 1.12633 0.00735 0.02737 0.00000 0.02738 1.15370 D31 1.09183 0.00069 0.02654 0.00000 0.02654 1.11837 D32 -1.03655 0.00175 0.02764 0.00000 0.02763 -1.00892 D33 -3.08240 0.00569 0.03043 0.00000 0.03043 -3.05198 D34 3.14044 -0.00050 0.02321 0.00000 0.02321 -3.11953 D35 1.01206 0.00056 0.02431 0.00000 0.02431 1.03637 D36 -1.03379 0.00450 0.02710 0.00000 0.02710 -1.00669 D37 1.02199 -0.00170 0.00101 0.00000 0.00101 1.02300 D38 -1.07288 -0.00166 -0.00096 0.00000 -0.00096 -1.07384 D39 3.11956 -0.00162 -0.00009 0.00000 -0.00009 3.11947 D40 -1.11951 0.00046 -0.00092 0.00000 -0.00092 -1.12043 D41 3.06881 0.00049 -0.00288 0.00000 -0.00289 3.06592 D42 0.97806 0.00053 -0.00201 0.00000 -0.00201 0.97605 D43 -3.13990 0.00103 0.00300 0.00000 0.00301 -3.13690 D44 1.04842 0.00107 0.00104 0.00000 0.00104 1.04946 D45 -1.04233 0.00111 0.00191 0.00000 0.00191 -1.04042 D46 -1.56034 0.00143 0.00224 0.00000 0.00224 -1.55810 D47 0.58330 0.00436 0.00737 0.00000 0.00737 0.59067 D48 2.63021 0.00308 0.00188 0.00000 0.00188 2.63209 D49 1.32725 0.01545 0.10492 0.00000 0.10492 1.43217 Item Value Threshold Converged? Maximum Force 0.025989 0.000450 NO RMS Force 0.003656 0.000300 NO Maximum Displacement 0.291380 0.001800 NO RMS Displacement 0.054289 0.001200 NO Predicted change in Energy=-1.042779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.424381 -1.296269 -1.486215 2 6 0 2.567167 -0.898029 -0.479122 3 1 0 2.735010 -1.728910 0.211957 4 1 0 3.460938 -0.268716 -0.481686 5 6 0 1.348229 -0.064441 -0.052521 6 6 0 0.059679 -0.972452 -0.192934 7 1 0 0.303856 -1.876547 0.375974 8 1 0 -0.031501 -1.255842 -1.245313 9 6 0 -1.286899 -0.431539 0.296084 10 1 0 -1.231923 -0.115219 1.341371 11 6 0 -2.369008 -1.497414 0.136063 12 1 0 -2.107007 -2.397935 0.697927 13 1 0 -2.489967 -1.769675 -0.916202 14 1 0 -3.322469 -1.116742 0.506138 15 6 0 1.502035 0.466602 1.382541 16 1 0 1.559371 -0.364695 2.091149 17 1 0 0.667970 1.112805 1.657918 18 1 0 2.427393 1.043449 1.460233 19 8 0 1.129387 0.955727 -0.947125 20 8 0 -1.744819 0.685037 -0.471350 21 8 0 -1.233289 1.900088 0.112899 22 1 0 -0.333139 1.917641 -0.272647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092346 0.000000 3 H 1.779735 1.093675 0.000000 4 H 1.771834 1.093100 1.772084 0.000000 5 C 2.175083 1.537097 2.182559 2.165514 0.000000 6 C 2.714636 2.524864 2.809548 3.485281 1.582580 7 H 2.881163 2.609840 2.441149 3.645253 2.134959 8 H 2.468000 2.732793 3.162438 3.708730 2.178496 9 C 4.206894 3.958837 4.226820 4.813876 2.683316 10 H 4.770607 4.284866 4.429010 5.036869 2.933035 11 C 5.064468 5.010344 5.109829 5.989957 3.988336 12 H 5.149527 5.048076 4.912117 6.076765 4.236392 13 H 4.969894 5.150283 5.345539 6.152638 4.287834 14 H 6.085063 5.975482 6.095436 6.907211 4.820255 15 C 3.491161 2.542148 2.776827 2.802381 1.537877 16 H 3.796526 2.811830 2.602801 3.200726 2.174868 17 H 4.332919 3.495331 3.799842 3.779838 2.185008 18 H 3.762426 2.747721 3.055945 2.561453 2.163432 19 O 2.653133 2.392206 3.335982 2.674327 1.374392 20 O 4.726283 4.593406 5.134483 5.292415 3.209997 21 O 5.113944 4.756408 5.378368 5.205095 3.248227 22 H 4.405211 4.047518 4.790168 4.383933 2.608468 6 7 8 9 10 6 C 0.000000 7 H 1.095749 0.000000 8 H 1.093676 1.768138 0.000000 9 C 1.531339 2.150566 2.152071 0.000000 10 H 2.181095 2.528416 3.071314 1.093483 0.000000 11 C 2.506461 2.710259 2.725894 1.527304 2.157821 12 H 2.742292 2.487521 3.064031 2.168125 2.527960 13 H 2.767558 3.080031 2.533060 2.169705 3.068637 14 H 3.456653 3.707355 3.730604 2.158048 2.463949 15 C 2.575536 2.817651 3.496308 3.124932 2.795485 16 H 2.799192 2.608417 3.802236 3.365707 2.900988 17 H 2.853763 3.272947 3.811627 2.839208 2.284259 18 H 3.521773 3.769801 4.318898 4.162547 3.840213 19 O 2.330441 3.233245 2.515476 3.050986 3.458313 20 O 2.465968 3.387734 2.702127 1.430170 2.046809 21 O 3.164931 4.085952 3.639909 2.339426 2.360214 22 H 2.917755 3.901581 3.332876 2.598415 2.746887 11 12 13 14 15 11 C 0.000000 12 H 1.093285 0.000000 13 H 1.093627 1.773917 0.000000 14 H 1.091308 1.776396 1.772691 0.000000 15 C 4.516198 4.658267 5.120667 5.152757 0.000000 16 H 4.531841 4.417857 5.235959 5.187504 1.093831 17 H 4.283984 4.576830 4.990726 4.713924 1.090447 18 H 5.587027 5.743258 6.143414 6.215918 1.093195 19 O 4.407944 4.942418 4.530839 5.121146 2.409452 20 O 2.349820 3.317092 2.603603 2.586672 3.745222 21 O 3.582376 4.424776 4.013160 3.690607 3.338993 22 H 3.996800 4.765796 4.319996 4.330137 2.865838 16 17 18 19 20 16 H 0.000000 17 H 1.779126 0.000000 18 H 1.770419 1.771852 0.000000 19 O 3.340585 2.650250 2.736401 0.000000 20 O 4.311149 3.246277 4.611597 2.925867 0.000000 21 O 4.103860 2.573263 3.993712 2.756395 1.441999 22 H 3.791857 2.318849 3.374555 1.875948 1.884579 21 22 21 O 0.000000 22 H 0.979400 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 1 0 2.431630 -1.340970 -1.427511 2 6 0 2.565614 -0.917370 -0.429597 3 1 0 2.722972 -1.730734 0.284406 4 1 0 3.461887 -0.291692 -0.439087 5 6 0 1.345699 -0.068465 -0.037378 6 6 0 0.055027 -0.974958 -0.167732 7 1 0 0.289681 -1.864956 0.426833 8 1 0 -0.026425 -1.285112 -1.213340 9 6 0 -1.294342 -0.416535 0.293102 10 1 0 -1.248886 -0.073511 1.330394 11 6 0 -2.379019 -1.482121 0.149374 12 1 0 -2.126454 -2.368795 0.736991 13 1 0 -2.490204 -1.781034 -0.896718 14 1 0 -3.334710 -1.088435 0.499544 15 6 0 1.486819 0.498914 1.385026 16 1 0 1.533495 -0.313998 2.115410 17 1 0 0.652562 1.155145 1.634926 18 1 0 2.413638 1.074099 1.457445 19 8 0 1.140207 0.929053 -0.960245 20 8 0 -1.739822 0.681541 -0.507624 21 8 0 -1.229468 1.909360 0.050373 22 1 0 -0.325322 1.913562 -0.326096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2882864 1.1778290 0.9623204 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 509.4972687870 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 = 509.4823265418 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.28D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.011911 0.002967 0.002591 Ang= 1.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.016149 -0.004085 -0.003327 Ang= -1.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -462.014984299 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000036254 0.000815819 0.002070199 2 6 -0.000202387 0.000591658 0.000336072 3 1 -0.000602333 0.001835375 -0.001259477 4 1 -0.001893776 -0.001199036 0.000109283 5 6 -0.001113398 -0.000013119 -0.001609666 6 6 0.001567779 0.000851748 0.000515498 7 1 -0.000646264 0.001772810 -0.001182360 8 1 -0.000102504 0.000440501 0.001871021 9 6 -0.002782209 0.001757250 -0.003364718 10 1 0.000211646 -0.000982686 -0.001585594 11 6 0.000739009 0.000293943 0.000623477 12 1 -0.000398733 0.001962691 -0.001237463 13 1 0.000575548 0.000732172 0.002018331 14 1 0.002119838 -0.000768528 -0.000730608 15 6 0.000759656 -0.000061890 -0.000574366 16 1 -0.000311594 0.001576904 -0.001757291 17 1 0.001584423 -0.001527420 -0.000279528 18 1 -0.001824989 -0.001333777 -0.000273777 19 8 0.000127338 -0.003452927 0.004523601 20 8 0.006090975 0.005303080 0.008299441 21 8 0.002063442 -0.009943255 -0.006902901 22 1 -0.005925213 0.001348688 0.000390828 ------------------------------------------------------------------- Cartesian Forces: Max 0.009943255 RMS 0.002598372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011247614 RMS 0.001949056 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00249 0.00337 0.00343 Eigenvalues --- 0.01112 0.01743 0.02928 0.04327 0.04381 Eigenvalues --- 0.04678 0.04923 0.05426 0.05462 0.05582 Eigenvalues --- 0.05625 0.05656 0.05664 0.05958 0.07293 Eigenvalues --- 0.07423 0.09275 0.12776 0.15277 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16311 0.17262 Eigenvalues --- 0.18014 0.18372 0.19692 0.22213 0.25536 Eigenvalues --- 0.28244 0.28594 0.29032 0.31326 0.33907 Eigenvalues --- 0.34087 0.34114 0.34132 0.34151 0.34159 Eigenvalues --- 0.34166 0.34177 0.34240 0.34256 0.34348 Eigenvalues --- 0.34750 0.35859 0.41533 0.48402 0.50423 RFO step: Lambda=-6.18348787D-03 EMin= 2.29980994D-03 Quartic linear search produced a step of 0.01084. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.08249914 RMS(Int)= 0.00387572 Iteration 2 RMS(Cart)= 0.00449439 RMS(Int)= 0.00002253 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00002181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00220 -0.00005 -0.01724 -0.01729 2.04694 R2 2.06675 -0.00228 -0.00005 -0.01784 -0.01789 2.04886 R3 2.06566 -0.00224 -0.00005 -0.01750 -0.01755 2.04811 R4 2.90469 -0.00362 -0.00011 -0.03678 -0.03689 2.86781 R5 2.99064 -0.00434 -0.00016 -0.05334 -0.05350 2.93714 R6 2.90617 -0.00314 -0.00011 -0.03746 -0.03757 2.86859 R7 2.59722 -0.00553 -0.00008 -0.02890 -0.02898 2.56824 R8 2.07067 -0.00222 -0.00005 -0.01768 -0.01773 2.05294 R9 2.06675 -0.00191 -0.00004 -0.01503 -0.01508 2.05167 R10 2.89381 -0.00327 -0.00011 -0.03561 -0.03572 2.85810 R11 2.06638 -0.00179 -0.00004 -0.01435 -0.01439 2.05199 R12 2.88619 -0.00377 -0.00011 -0.03642 -0.03652 2.84966 R13 2.70263 -0.00424 -0.00012 -0.03770 -0.03781 2.66482 R14 2.06601 -0.00235 -0.00005 -0.01856 -0.01861 2.04740 R15 2.06665 -0.00219 -0.00005 -0.01723 -0.01728 2.04937 R16 2.06227 -0.00237 -0.00005 -0.01846 -0.01851 2.04376 R17 2.06704 -0.00235 -0.00005 -0.01826 -0.01831 2.04873 R18 2.06065 -0.00219 -0.00004 -0.01509 -0.01513 2.04551 R19 2.06584 -0.00227 -0.00005 -0.01774 -0.01779 2.04804 R20 2.72498 -0.01125 -0.00020 -0.07326 -0.07346 2.65153 R21 1.85080 -0.00557 -0.00010 -0.03307 -0.03317 1.81763 A1 1.90251 0.00030 0.00001 0.00392 0.00389 1.90640 A2 1.89084 0.00027 0.00002 0.00727 0.00729 1.89813 A3 1.92829 -0.00031 -0.00001 -0.00514 -0.00517 1.92312 A4 1.88955 0.00021 0.00001 0.00408 0.00409 1.89363 A5 1.93728 -0.00041 -0.00003 -0.00847 -0.00852 1.92876 A6 1.91435 -0.00003 0.00000 -0.00107 -0.00108 1.91327 A7 1.88588 0.00011 0.00000 0.00162 0.00161 1.88750 A8 1.94651 -0.00066 0.00001 0.00012 0.00013 1.94664 A9 1.92640 0.00062 0.00001 0.00608 0.00608 1.93249 A10 1.94158 0.00033 -0.00003 -0.00679 -0.00682 1.93476 A11 1.81160 -0.00022 0.00000 -0.00043 -0.00045 1.81115 A12 1.94658 -0.00012 0.00000 -0.00054 -0.00055 1.94604 A13 1.81924 -0.00054 0.00002 0.00138 0.00129 1.82053 A14 1.87751 0.00134 0.00001 0.01106 0.01110 1.88860 A15 2.07713 -0.00083 -0.00006 -0.01708 -0.01716 2.05996 A16 1.88008 -0.00011 0.00002 0.00377 0.00376 1.88384 A17 1.89822 0.00081 -0.00002 -0.00254 -0.00263 1.89559 A18 1.90233 -0.00061 0.00003 0.00489 0.00499 1.90732 A19 1.94253 -0.00061 -0.00002 -0.00869 -0.00870 1.93383 A20 1.92096 -0.00016 -0.00001 -0.00532 -0.00534 1.91563 A21 1.96706 0.00073 -0.00003 -0.00300 -0.00301 1.96405 A22 1.91522 0.00018 0.00002 0.00347 0.00343 1.91865 A23 1.87885 0.00066 0.00000 0.00968 0.00964 1.88849 A24 1.83566 -0.00079 0.00004 0.00507 0.00509 1.84075 A25 1.92964 -0.00011 -0.00002 -0.00459 -0.00462 1.92502 A26 1.93148 -0.00053 -0.00002 -0.00875 -0.00879 1.92269 A27 1.91777 0.00002 0.00000 0.00027 0.00027 1.91803 A28 1.89224 0.00023 0.00001 0.00287 0.00284 1.89508 A29 1.89908 0.00012 0.00002 0.00473 0.00474 1.90382 A30 1.89283 0.00028 0.00002 0.00591 0.00593 1.89875 A31 1.92551 -0.00058 -0.00002 -0.00940 -0.00946 1.91605 A32 1.94313 0.00040 -0.00003 -0.00625 -0.00631 1.93682 A33 1.91047 -0.00013 0.00000 0.00022 0.00022 1.91070 A34 1.90378 -0.00005 0.00001 0.00275 0.00271 1.90649 A35 1.88663 0.00026 0.00002 0.00562 0.00564 1.89227 A36 1.89316 0.00010 0.00002 0.00771 0.00773 1.90089 A37 1.90378 0.00576 -0.00008 -0.00470 -0.00479 1.89899 A38 1.75345 0.00039 -0.00002 -0.00369 -0.00371 1.74974 D1 0.96679 -0.00008 0.00000 -0.00128 -0.00127 0.96551 D2 3.10595 -0.00001 -0.00003 -0.00860 -0.00862 3.09732 D3 -1.00315 -0.00020 -0.00001 -0.00475 -0.00474 -1.00790 D4 -1.14588 0.00003 0.00001 0.00288 0.00289 -1.14300 D5 0.99328 0.00010 -0.00001 -0.00444 -0.00447 0.98881 D6 -3.11582 -0.00009 0.00000 -0.00058 -0.00059 -3.11641 D7 3.05004 0.00004 0.00001 0.00383 0.00384 3.05388 D8 -1.09399 0.00011 -0.00001 -0.00349 -0.00351 -1.09750 D9 1.08010 -0.00007 0.00001 0.00036 0.00037 1.08046 D10 0.92276 0.00018 -0.00027 0.03423 0.03396 0.95672 D11 -1.07019 -0.00001 -0.00031 0.02468 0.02436 -1.04583 D12 3.04050 0.00028 -0.00031 0.02117 0.02088 3.06137 D13 -1.21941 0.00072 -0.00027 0.03732 0.03705 -1.18236 D14 3.07082 0.00053 -0.00031 0.02778 0.02745 3.09827 D15 0.89832 0.00082 -0.00032 0.02427 0.02397 0.92229 D16 2.96830 0.00083 -0.00026 0.04167 0.04141 3.00971 D17 0.97535 0.00064 -0.00030 0.03213 0.03180 1.00715 D18 -1.19715 0.00093 -0.00031 0.02861 0.02833 -1.16883 D19 -1.09268 0.00008 -0.00001 0.00066 0.00067 -1.09201 D20 3.07420 0.00027 0.00001 0.00778 0.00777 3.08197 D21 0.98127 -0.00003 0.00000 0.00199 0.00199 0.98326 D22 1.01421 0.00000 -0.00001 -0.00188 -0.00187 1.01234 D23 -1.10210 0.00019 0.00001 0.00524 0.00523 -1.09687 D24 3.08816 -0.00011 0.00000 -0.00056 -0.00055 3.08760 D25 3.02778 -0.00015 -0.00003 -0.00696 -0.00697 3.02081 D26 0.91147 0.00004 -0.00001 0.00016 0.00013 0.91160 D27 -1.18146 -0.00026 -0.00002 -0.00564 -0.00565 -1.18711 D28 -0.95913 0.00077 -0.00018 0.04988 0.04969 -0.90945 D29 -3.08642 0.00106 -0.00019 0.05498 0.05476 -3.03166 D30 1.15370 0.00170 -0.00021 0.05399 0.05376 1.20746 D31 1.11837 0.00013 -0.00021 0.03774 0.03757 1.15594 D32 -1.00892 0.00042 -0.00021 0.04284 0.04264 -0.96628 D33 -3.05198 0.00106 -0.00024 0.04185 0.04164 -3.01034 D34 -3.11953 0.00011 -0.00018 0.04355 0.04338 -3.07615 D35 1.03637 0.00040 -0.00019 0.04865 0.04845 1.08482 D36 -1.00669 0.00104 -0.00021 0.04767 0.04745 -0.95924 D37 1.02300 -0.00044 -0.00001 -0.00671 -0.00670 1.01629 D38 -1.07384 -0.00031 0.00001 -0.00159 -0.00160 -1.07543 D39 3.11947 -0.00035 0.00000 -0.00357 -0.00357 3.11590 D40 -1.12043 0.00031 0.00001 0.00540 0.00543 -1.11500 D41 3.06592 0.00044 0.00002 0.01052 0.01054 3.07646 D42 0.97605 0.00040 0.00002 0.00853 0.00856 0.98461 D43 -3.13690 -0.00013 -0.00002 -0.01016 -0.01018 3.13611 D44 1.04946 0.00000 -0.00001 -0.00505 -0.00508 1.04438 D45 -1.04042 -0.00003 -0.00001 -0.00703 -0.00705 -1.04747 D46 -1.55810 0.00125 -0.00002 0.05267 0.05265 -1.50544 D47 0.59067 0.00143 -0.00006 0.04656 0.04647 0.63714 D48 2.63209 0.00155 -0.00001 0.05757 0.05758 2.68967 D49 1.43217 0.00444 -0.00081 0.16967 0.16885 1.60103 Item Value Threshold Converged? Maximum Force 0.011248 0.000450 NO RMS Force 0.001949 0.000300 NO Maximum Displacement 0.501877 0.001800 NO RMS Displacement 0.081064 0.001200 NO Predicted change in Energy=-2.985203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.385198 -1.214469 -1.495370 2 6 0 2.532408 -0.862270 -0.481666 3 1 0 2.695131 -1.712183 0.171544 4 1 0 3.415552 -0.234553 -0.455652 5 6 0 1.325785 -0.063537 -0.024362 6 6 0 0.062949 -0.953177 -0.196227 7 1 0 0.294260 -1.857854 0.358973 8 1 0 -0.025187 -1.218101 -1.245410 9 6 0 -1.260722 -0.410713 0.294795 10 1 0 -1.182157 -0.076314 1.324897 11 6 0 -2.322289 -1.475509 0.179555 12 1 0 -2.039312 -2.351656 0.750626 13 1 0 -2.449853 -1.765450 -0.857635 14 1 0 -3.264113 -1.098312 0.554197 15 6 0 1.473131 0.393170 1.415781 16 1 0 1.530686 -0.469296 2.070154 17 1 0 0.636145 1.011554 1.713659 18 1 0 2.387641 0.965030 1.521721 19 8 0 1.098833 0.985006 -0.858676 20 8 0 -1.724826 0.668934 -0.484643 21 8 0 -1.162185 1.856531 0.007106 22 1 0 -0.371681 1.910091 -0.538229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083195 0.000000 3 H 1.767025 1.084210 0.000000 4 H 1.761499 1.083813 1.759480 0.000000 5 C 2.147293 1.517577 2.152097 2.140651 0.000000 6 C 2.673741 2.487562 2.764005 3.438557 1.554268 7 H 2.867849 2.589820 2.412578 3.611259 2.104890 8 H 2.423314 2.692807 3.106767 3.664665 2.156177 9 C 4.140465 3.898029 4.166267 4.739382 2.629146 10 H 4.687785 4.204687 4.363445 4.932984 2.847883 11 C 5.003394 4.937748 5.023005 5.904768 3.917102 12 H 5.090578 4.963611 4.812402 5.974343 4.142459 13 H 4.907953 5.077402 5.247181 6.075213 4.224487 14 H 6.010735 5.893079 6.002987 6.810566 4.740533 15 C 3.448358 2.509682 2.733848 2.769350 1.517994 16 H 3.741449 2.769415 2.550572 3.160304 2.143274 17 H 4.279280 3.453474 3.746503 3.739492 2.156882 18 H 3.721970 2.715427 3.014133 2.530930 2.139127 19 O 2.626367 2.368481 3.299143 2.648951 1.359054 20 O 4.632610 4.524228 5.063232 5.219255 3.170899 21 O 4.926703 4.613111 5.257532 5.053954 3.142872 22 H 4.275439 4.015336 4.798956 4.353097 2.653424 6 7 8 9 10 6 C 0.000000 7 H 1.086367 0.000000 8 H 1.085697 1.756524 0.000000 9 C 1.512440 2.125160 2.133226 0.000000 10 H 2.152439 2.507330 3.041174 1.085866 0.000000 11 C 2.470506 2.650416 2.715412 1.507977 2.137628 12 H 2.696623 2.417186 3.053818 2.140384 2.498336 13 H 2.722393 3.003137 2.515744 2.139495 3.037051 14 H 3.413728 3.643767 3.707233 2.133930 2.443971 15 C 2.529789 2.752034 3.452983 3.062154 2.698005 16 H 2.743151 2.526853 3.738237 3.308669 2.840663 17 H 2.799354 3.191483 3.763617 2.762992 2.154256 18 H 3.469158 3.701743 4.271395 4.087612 3.723788 19 O 2.295310 3.195600 2.503331 2.974227 3.331262 20 O 2.431166 3.342612 2.651121 1.410161 2.030842 21 O 3.071930 4.005209 3.509262 2.287546 2.339414 22 H 2.916191 3.930122 3.225794 2.621155 2.841464 11 12 13 14 15 11 C 0.000000 12 H 1.083435 0.000000 13 H 1.084482 1.760308 0.000000 14 H 1.081512 1.763404 1.761069 0.000000 15 C 4.407429 4.507078 5.021739 5.040667 0.000000 16 H 4.408202 4.246095 5.108489 5.067927 1.084143 17 H 4.158280 4.404167 4.883307 4.583437 1.082439 18 H 5.471844 5.585061 6.043030 6.093916 1.083779 19 O 4.340061 4.855010 4.489787 5.037035 2.379816 20 O 2.323092 3.278529 2.567297 2.563542 3.730226 21 O 3.532431 4.362454 3.940128 3.667220 3.327263 22 H 3.972703 4.754432 4.234433 4.313936 3.085860 16 17 18 19 20 16 H 0.000000 17 H 1.766412 0.000000 18 H 1.758534 1.762596 0.000000 19 O 3.298414 2.613750 2.706975 0.000000 20 O 4.291959 3.244087 4.585363 2.865808 0.000000 21 O 4.113051 2.619217 3.961073 2.573196 1.403128 22 H 4.010505 2.625658 3.570770 1.766601 1.836939 21 22 21 O 0.000000 22 H 0.961850 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 1 0 2.368362 -1.170111 -1.545505 2 6 0 2.518214 -0.857813 -0.519189 3 1 0 2.674849 -1.733118 0.101148 4 1 0 3.405878 -0.237936 -0.469639 5 6 0 1.317444 -0.068363 -0.031375 6 6 0 0.048190 -0.941672 -0.236495 7 1 0 0.273005 -1.868468 0.283793 8 1 0 -0.041962 -1.165838 -1.294967 9 6 0 -1.271475 -0.408737 0.275304 10 1 0 -1.190393 -0.114353 1.317355 11 6 0 -2.340727 -1.460680 0.120028 12 1 0 -2.064039 -2.359944 0.657243 13 1 0 -2.470486 -1.710016 -0.927395 14 1 0 -3.279762 -1.091217 0.509102 15 6 0 1.468230 0.332138 1.425048 16 1 0 1.519610 -0.554997 2.046109 17 1 0 0.635768 0.944770 1.746551 18 1 0 2.386864 0.892931 1.552329 19 8 0 1.098002 1.012780 -0.825103 20 8 0 -1.727834 0.703111 -0.462315 21 8 0 -1.156569 1.867040 0.074055 22 1 0 -0.365751 1.935601 -0.469142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3598635 1.2218213 1.0001934 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.9950949247 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.9801758363 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.14D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 -0.030534 -0.002131 0.001898 Ang= -3.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.012070816 A.U. after 19 cycles NFock= 19 Conv=0.82D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 1 0.000369845 -0.001605682 -0.003724637 2 6 0.002189070 -0.001075651 -0.001486874 3 1 0.001148494 -0.003250008 0.002037626 4 1 0.003575915 0.001687305 -0.000226789 5 6 0.000955422 0.002977760 0.001335762 6 6 -0.000226718 -0.002372785 -0.000001365 7 1 0.001174086 -0.003646818 0.001430423 8 1 -0.000809045 -0.001153327 -0.003278278 9 6 -0.001121684 -0.002421048 -0.000648938 10 1 -0.000710076 0.000859270 0.003415524 11 6 -0.001319168 -0.001403975 0.000491029 12 1 0.000206175 -0.003634178 0.002034671 13 1 -0.001181395 -0.001573480 -0.003647474 14 1 -0.004167964 0.000763563 0.001174719 15 6 -0.000011176 0.000638594 0.003167799 16 1 0.000570379 -0.002724523 0.003639860 17 1 -0.001234206 0.002509428 0.001274774 18 1 0.003089626 0.002199164 0.001053284 19 8 0.006826980 0.001375102 -0.010308008 20 8 -0.009031952 -0.004674905 -0.003351414 21 8 -0.008790881 0.012390325 0.004398921 22 1 0.008498272 0.004135868 0.001219385 ------------------------------------------------------------------- Cartesian Forces: Max 0.012390325 RMS 0.003584957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028204695 RMS 0.005938290 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 2.91D-03 DEPred=-2.99D-03 R=-9.76D-01 Trust test=-9.76D-01 RLast= 2.96D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71114. Iteration 1 RMS(Cart)= 0.05583383 RMS(Int)= 0.00181766 Iteration 2 RMS(Cart)= 0.00259453 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04694 0.00396 0.01230 0.00000 0.01230 2.05924 R2 2.04886 0.00395 0.01272 0.00000 0.01272 2.06158 R3 2.04811 0.00389 0.01248 0.00000 0.01248 2.06059 R4 2.86781 0.00905 0.02623 0.00000 0.02623 2.89404 R5 2.93714 0.01541 0.03805 0.00000 0.03805 2.97519 R6 2.86859 0.00969 0.02672 0.00000 0.02672 2.89531 R7 2.56824 0.00625 0.02061 0.00000 0.02061 2.58885 R8 2.05294 0.00402 0.01261 0.00000 0.01261 2.06554 R9 2.05167 0.00351 0.01072 0.00000 0.01072 2.06239 R10 2.85810 0.01866 0.02540 0.00000 0.02540 2.88350 R11 2.05199 0.00345 0.01024 0.00000 0.01024 2.06223 R12 2.84966 0.00867 0.02597 0.00000 0.02597 2.87564 R13 2.66482 0.01089 0.02689 0.00000 0.02689 2.69171 R14 2.04740 0.00406 0.01324 0.00000 0.01324 2.06063 R15 2.04937 0.00405 0.01229 0.00000 0.01229 2.06166 R16 2.04376 0.00430 0.01317 0.00000 0.01317 2.05693 R17 2.04873 0.00439 0.01302 0.00000 0.01302 2.06175 R18 2.04551 0.00274 0.01076 0.00000 0.01076 2.05627 R19 2.04804 0.00387 0.01265 0.00000 0.01265 2.06070 R20 2.65153 0.01584 0.05224 0.00000 0.05224 2.70376 R21 1.81763 0.00652 0.02358 0.00000 0.02358 1.84122 A1 1.90640 -0.00080 -0.00277 0.00000 -0.00276 1.90364 A2 1.89813 -0.00093 -0.00519 0.00000 -0.00519 1.89294 A3 1.92312 0.00107 0.00368 0.00000 0.00368 1.92680 A4 1.89363 -0.00072 -0.00291 0.00000 -0.00291 1.89073 A5 1.92876 0.00059 0.00606 0.00000 0.00606 1.93482 A6 1.91327 0.00073 0.00077 0.00000 0.00077 1.91404 A7 1.88750 -0.00226 -0.00115 0.00000 -0.00115 1.88635 A8 1.94664 0.00020 -0.00009 0.00000 -0.00009 1.94655 A9 1.93249 -0.00376 -0.00433 0.00000 -0.00432 1.92816 A10 1.93476 0.00159 0.00485 0.00000 0.00485 1.93961 A11 1.81115 0.00226 0.00032 0.00000 0.00032 1.81147 A12 1.94604 0.00198 0.00039 0.00000 0.00039 1.94643 A13 1.82053 -0.00705 -0.00092 0.00000 -0.00090 1.81964 A14 1.88860 -0.01013 -0.00789 0.00000 -0.00790 1.88071 A15 2.05996 0.02820 0.01221 0.00000 0.01221 2.07217 A16 1.88384 0.00361 -0.00268 0.00000 -0.00267 1.88117 A17 1.89559 -0.00971 0.00187 0.00000 0.00188 1.89747 A18 1.90732 -0.00618 -0.00355 0.00000 -0.00356 1.90376 A19 1.93383 0.00207 0.00619 0.00000 0.00619 1.94002 A20 1.91563 -0.00940 0.00380 0.00000 0.00380 1.91942 A21 1.96405 0.01285 0.00214 0.00000 0.00214 1.96618 A22 1.91865 0.00191 -0.00244 0.00000 -0.00242 1.91623 A23 1.88849 -0.00438 -0.00686 0.00000 -0.00685 1.88164 A24 1.84075 -0.00327 -0.00362 0.00000 -0.00361 1.83714 A25 1.92502 0.00096 0.00329 0.00000 0.00329 1.92831 A26 1.92269 0.00088 0.00625 0.00000 0.00626 1.92894 A27 1.91803 0.00085 -0.00019 0.00000 -0.00019 1.91784 A28 1.89508 -0.00084 -0.00202 0.00000 -0.00201 1.89306 A29 1.90382 -0.00093 -0.00337 0.00000 -0.00337 1.90045 A30 1.89875 -0.00097 -0.00422 0.00000 -0.00422 1.89454 A31 1.91605 0.00167 0.00673 0.00000 0.00673 1.92279 A32 1.93682 0.00090 0.00449 0.00000 0.00449 1.94131 A33 1.91070 0.00035 -0.00016 0.00000 -0.00016 1.91054 A34 1.90649 -0.00082 -0.00193 0.00000 -0.00191 1.90458 A35 1.89227 -0.00104 -0.00401 0.00000 -0.00401 1.88826 A36 1.90089 -0.00113 -0.00550 0.00000 -0.00550 1.89539 A37 1.89899 0.01141 0.00341 0.00000 0.00341 1.90239 A38 1.74974 0.01140 0.00264 0.00000 0.00264 1.75238 D1 0.96551 -0.00033 0.00090 0.00000 0.00090 0.96642 D2 3.09732 0.00026 0.00613 0.00000 0.00613 3.10345 D3 -1.00790 0.00018 0.00337 0.00000 0.00337 -1.00453 D4 -1.14300 -0.00041 -0.00205 0.00000 -0.00205 -1.14505 D5 0.98881 0.00017 0.00318 0.00000 0.00318 0.99199 D6 -3.11641 0.00010 0.00042 0.00000 0.00042 -3.11599 D7 3.05388 -0.00036 -0.00273 0.00000 -0.00273 3.05115 D8 -1.09750 0.00023 0.00250 0.00000 0.00250 -1.09500 D9 1.08046 0.00016 -0.00026 0.00000 -0.00026 1.08020 D10 0.95672 -0.00211 -0.02415 0.00000 -0.02415 0.93257 D11 -1.04583 0.00154 -0.01732 0.00000 -0.01732 -1.06315 D12 3.06137 -0.00280 -0.01485 0.00000 -0.01485 3.04652 D13 -1.18236 -0.00186 -0.02635 0.00000 -0.02635 -1.20871 D14 3.09827 0.00179 -0.01952 0.00000 -0.01952 3.07875 D15 0.92229 -0.00255 -0.01705 0.00000 -0.01705 0.90524 D16 3.00971 -0.00630 -0.02945 0.00000 -0.02945 2.98026 D17 1.00715 -0.00265 -0.02262 0.00000 -0.02261 0.98454 D18 -1.16883 -0.00699 -0.02014 0.00000 -0.02015 -1.18897 D19 -1.09201 -0.00047 -0.00048 0.00000 -0.00048 -1.09249 D20 3.08197 -0.00113 -0.00553 0.00000 -0.00552 3.07645 D21 0.98326 -0.00052 -0.00141 0.00000 -0.00141 0.98185 D22 1.01234 -0.00212 0.00133 0.00000 0.00133 1.01366 D23 -1.09687 -0.00278 -0.00372 0.00000 -0.00372 -1.10059 D24 3.08760 -0.00217 0.00039 0.00000 0.00039 3.08800 D25 3.02081 0.00283 0.00496 0.00000 0.00495 3.02576 D26 0.91160 0.00217 -0.00009 0.00000 -0.00009 0.91151 D27 -1.18711 0.00278 0.00402 0.00000 0.00402 -1.18309 D28 -0.90945 -0.00333 -0.03533 0.00000 -0.03533 -0.94478 D29 -3.03166 -0.00081 -0.03894 0.00000 -0.03893 -3.07060 D30 1.20746 0.00146 -0.03823 0.00000 -0.03823 1.16924 D31 1.15594 -0.00136 -0.02671 0.00000 -0.02672 1.12922 D32 -0.96628 0.00116 -0.03032 0.00000 -0.03032 -0.99660 D33 -3.01034 0.00343 -0.02961 0.00000 -0.02962 -3.03995 D34 -3.07615 -0.00604 -0.03085 0.00000 -0.03085 -3.10700 D35 1.08482 -0.00352 -0.03445 0.00000 -0.03445 1.05037 D36 -0.95924 -0.00125 -0.03375 0.00000 -0.03374 -0.99298 D37 1.01629 -0.00345 0.00477 0.00000 0.00477 1.02106 D38 -1.07543 -0.00358 0.00114 0.00000 0.00114 -1.07429 D39 3.11590 -0.00346 0.00254 0.00000 0.00254 3.11844 D40 -1.11500 -0.00113 -0.00386 0.00000 -0.00387 -1.11887 D41 3.07646 -0.00125 -0.00750 0.00000 -0.00750 3.06897 D42 0.98461 -0.00113 -0.00609 0.00000 -0.00609 0.97852 D43 3.13611 0.00484 0.00724 0.00000 0.00724 -3.13984 D44 1.04438 0.00471 0.00361 0.00000 0.00361 1.04800 D45 -1.04747 0.00483 0.00502 0.00000 0.00502 -1.04245 D46 -1.50544 -0.01360 -0.03744 0.00000 -0.03744 -1.54289 D47 0.63714 -0.00562 -0.03305 0.00000 -0.03304 0.60410 D48 2.68967 -0.00721 -0.04095 0.00000 -0.04095 2.64872 D49 1.60103 -0.00533 -0.12008 0.00000 -0.12008 1.48095 Item Value Threshold Converged? Maximum Force 0.028205 0.000450 NO RMS Force 0.005938 0.000300 NO Maximum Displacement 0.351989 0.001800 NO RMS Displacement 0.057347 0.001200 NO Predicted change in Energy=-5.612970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.412852 -1.272358 -1.489342 2 6 0 2.556948 -0.887508 -0.480096 3 1 0 2.723424 -1.724106 0.200008 4 1 0 3.447592 -0.258436 -0.474386 5 6 0 1.341509 -0.064030 -0.044254 6 6 0 0.060463 -0.966956 -0.193875 7 1 0 0.301043 -1.871269 0.370991 8 1 0 -0.029868 -1.244917 -1.245383 9 6 0 -1.279537 -0.425736 0.295808 10 1 0 -1.217717 -0.104203 1.336814 11 6 0 -2.355684 -1.491530 0.148761 12 1 0 -2.087516 -2.385041 0.713371 13 1 0 -2.478551 -1.768917 -0.899194 14 1 0 -3.305831 -1.111985 0.520179 15 6 0 1.493471 0.445367 1.392706 16 1 0 1.550974 -0.395336 2.085716 17 1 0 0.658495 1.083507 1.674890 18 1 0 2.415647 1.020999 1.478588 19 8 0 1.120160 0.964749 -0.921417 20 8 0 -1.739337 0.680181 -0.475178 21 8 0 -1.212412 1.887892 0.082395 22 1 0 -0.340729 1.916555 -0.351965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089703 0.000000 3 H 1.776074 1.090941 0.000000 4 H 1.768859 1.090418 1.768450 0.000000 5 C 2.167051 1.531459 2.173754 2.158331 0.000000 6 C 2.702820 2.514094 2.796387 3.471790 1.574402 7 H 2.877372 2.604082 2.432863 3.635473 2.126291 8 H 2.455025 2.721217 3.146331 3.695985 2.172068 9 C 4.187751 3.941304 4.209351 4.792383 2.667650 10 H 4.746870 4.261786 4.410102 5.006929 2.908367 11 C 5.046816 4.989415 5.084689 5.965471 3.967903 12 H 5.132574 5.023745 4.883188 6.047366 4.209430 13 H 4.951835 5.129208 5.317029 6.130349 4.269710 14 H 6.063599 5.951732 6.068700 6.879421 4.797350 15 C 3.478799 2.532770 2.764404 2.792841 1.532134 16 H 3.780614 2.799572 2.587694 3.189047 2.165736 17 H 4.317434 3.483244 3.784429 3.768191 2.176880 18 H 3.750747 2.738395 3.043861 2.552640 2.156411 19 O 2.645418 2.385368 3.325356 2.667012 1.369962 20 O 4.699108 4.573373 5.113972 5.271170 3.198618 21 O 5.059652 4.714585 5.343329 5.160655 3.216917 22 H 4.364058 4.034317 4.790420 4.370005 2.616739 6 7 8 9 10 6 C 0.000000 7 H 1.093039 0.000000 8 H 1.091371 1.764791 0.000000 9 C 1.525880 2.143234 2.146625 0.000000 10 H 2.172808 2.522294 3.062671 1.091283 0.000000 11 C 2.496066 2.692914 2.722844 1.521721 2.152002 12 H 2.729080 2.467063 3.061130 2.160108 2.519415 13 H 2.754489 3.057775 2.527938 2.160972 3.059526 14 H 3.444248 3.688944 3.723818 2.151081 2.458198 15 C 2.562306 2.798677 3.483839 3.106699 2.766892 16 H 2.782968 2.584761 3.783791 3.349102 2.882926 17 H 2.838014 3.249404 3.797815 2.817028 2.246135 18 H 3.506564 3.750138 4.305222 4.140820 3.806246 19 O 2.320293 3.222464 2.512000 3.028800 3.421686 20 O 2.455906 3.374767 2.687286 1.424390 2.042219 21 O 3.137945 4.062650 3.602207 2.324419 2.354154 22 H 2.915576 3.909239 3.299960 2.605243 2.775706 11 12 13 14 15 11 C 0.000000 12 H 1.090440 0.000000 13 H 1.090985 1.769994 0.000000 14 H 1.088478 1.772650 1.769342 0.000000 15 C 4.484971 4.614778 5.092427 5.120542 0.000000 16 H 4.496156 4.368166 5.199373 5.152965 1.091032 17 H 4.247959 4.527242 4.960170 4.676475 1.088134 18 H 5.553993 5.697819 6.114789 6.180896 1.090475 19 O 4.388631 4.917603 4.519308 5.097100 2.400892 20 O 2.342117 3.305974 2.593127 2.580019 3.741013 21 O 3.568189 4.407028 3.992352 3.684199 3.334606 22 H 3.990716 4.763395 4.295631 4.327184 2.927893 16 17 18 19 20 16 H 0.000000 17 H 1.775464 0.000000 18 H 1.766994 1.769188 0.000000 19 O 3.328405 2.639706 2.727906 0.000000 20 O 4.305933 3.245776 4.604047 2.908064 0.000000 21 O 4.106425 2.585221 3.982922 2.701985 1.430771 22 H 3.855602 2.408435 3.427908 1.834232 1.870804 21 22 21 O 0.000000 22 H 0.974331 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 1 0 2.412839 -1.294069 -1.463147 2 6 0 2.551582 -0.901960 -0.455946 3 1 0 2.708659 -1.733980 0.231965 4 1 0 3.445470 -0.277524 -0.448667 5 6 0 1.337355 -0.068703 -0.035588 6 6 0 0.052686 -0.966087 -0.187473 7 1 0 0.284349 -1.867122 0.386289 8 1 0 -0.031420 -1.251928 -1.237384 9 6 0 -1.287981 -0.413996 0.288043 10 1 0 -1.232078 -0.084520 1.326897 11 6 0 -2.368639 -1.475291 0.141528 12 1 0 -2.109330 -2.365670 0.715150 13 1 0 -2.485303 -1.760359 -0.905073 14 1 0 -3.319459 -1.087845 0.502932 15 6 0 1.481494 0.451308 1.398373 16 1 0 1.529487 -0.384145 2.098421 17 1 0 0.647859 1.096025 1.669349 18 1 0 2.406045 1.022780 1.486475 19 8 0 1.127863 0.954207 -0.922471 20 8 0 -1.736284 0.688139 -0.495035 21 8 0 -1.207078 1.897479 0.056820 22 1 0 -0.332103 1.918131 -0.371331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3087600 1.1903892 0.9731842 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 511.9371585365 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 = 511.9222100489 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.24D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008576 -0.000613 0.000715 Ang= -0.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.021962 0.001518 -0.001184 Ang= 2.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.015582908 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000084516 0.000071679 0.000450921 2 6 0.000374682 0.000185911 0.000043256 3 1 -0.000058852 0.000393695 -0.000318554 4 1 -0.000334374 -0.000389224 -0.000019870 5 6 -0.000314971 0.000478962 -0.001097857 6 6 0.000944925 0.000035783 0.000526757 7 1 -0.000077461 0.000229256 -0.000452950 8 1 -0.000299965 -0.000035245 0.000413812 9 6 -0.002299927 0.000705264 -0.002676996 10 1 -0.000056576 -0.000463961 -0.000154833 11 6 0.000230990 -0.000159547 0.000563263 12 1 -0.000258358 0.000351636 -0.000333460 13 1 0.000079492 0.000101608 0.000398065 14 1 0.000343149 -0.000331403 -0.000204941 15 6 0.000360826 0.000410863 0.000510485 16 1 -0.000059081 0.000363073 -0.000296430 17 1 0.000686702 -0.000329638 0.000029357 18 1 -0.000417204 -0.000349060 0.000049158 19 8 0.001434718 -0.001847135 0.000398277 20 8 0.002378470 0.002860775 0.004926582 21 8 -0.001573050 -0.003838655 -0.003887940 22 1 -0.001168653 0.001555361 0.001133898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004926582 RMS 0.001238804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005861158 RMS 0.001189575 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00247 0.00337 0.00365 Eigenvalues --- 0.01103 0.02933 0.04159 0.04385 0.04538 Eigenvalues --- 0.04727 0.05435 0.05484 0.05601 0.05617 Eigenvalues --- 0.05633 0.05662 0.05870 0.06140 0.07323 Eigenvalues --- 0.07853 0.09220 0.13580 0.14665 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16152 0.16231 0.17783 Eigenvalues --- 0.18066 0.18940 0.20581 0.25363 0.28066 Eigenvalues --- 0.28278 0.28913 0.30854 0.31572 0.33906 Eigenvalues --- 0.34097 0.34118 0.34134 0.34151 0.34162 Eigenvalues --- 0.34176 0.34184 0.34256 0.34346 0.34514 Eigenvalues --- 0.35752 0.39648 0.45982 0.49582 0.51157 RFO step: Lambda=-1.41621858D-03 EMin= 2.29949484D-03 Quartic linear search produced a step of 0.02000. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.07369065 RMS(Int)= 0.00313736 Iteration 2 RMS(Cart)= 0.00368743 RMS(Int)= 0.00003863 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00003855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 -0.00045 -0.00010 -0.00665 -0.00675 2.05249 R2 2.06158 -0.00051 -0.00010 -0.00700 -0.00710 2.05448 R3 2.06059 -0.00050 -0.00010 -0.00686 -0.00696 2.05363 R4 2.89404 -0.00013 -0.00021 -0.01200 -0.01221 2.88182 R5 2.97519 0.00082 -0.00031 -0.01368 -0.01399 2.96120 R6 2.89531 0.00036 -0.00022 -0.01059 -0.01080 2.88451 R7 2.58885 -0.00187 -0.00017 -0.01262 -0.01279 2.57606 R8 2.06554 -0.00044 -0.00010 -0.00677 -0.00687 2.05867 R9 2.06239 -0.00036 -0.00009 -0.00572 -0.00581 2.05658 R10 2.88350 0.00225 -0.00021 -0.00408 -0.00428 2.87921 R11 2.06223 -0.00029 -0.00008 -0.00530 -0.00538 2.05685 R12 2.87564 -0.00030 -0.00021 -0.01239 -0.01260 2.86303 R13 2.69171 -0.00061 -0.00022 -0.01324 -0.01346 2.67825 R14 2.06063 -0.00052 -0.00011 -0.00726 -0.00737 2.05326 R15 2.06166 -0.00042 -0.00010 -0.00656 -0.00666 2.05500 R16 2.05693 -0.00048 -0.00011 -0.00712 -0.00722 2.04970 R17 2.06175 -0.00047 -0.00011 -0.00703 -0.00713 2.05462 R18 2.05627 -0.00071 -0.00009 -0.00666 -0.00675 2.04952 R19 2.06070 -0.00053 -0.00010 -0.00703 -0.00713 2.05357 R20 2.70376 -0.00401 -0.00042 -0.03283 -0.03326 2.67051 R21 1.84122 -0.00150 -0.00019 -0.01315 -0.01335 1.82787 A1 1.90364 -0.00005 0.00002 0.00056 0.00058 1.90422 A2 1.89294 -0.00007 0.00004 0.00227 0.00231 1.89526 A3 1.92680 0.00006 -0.00003 -0.00123 -0.00126 1.92554 A4 1.89073 -0.00008 0.00002 0.00075 0.00078 1.89150 A5 1.93482 -0.00004 -0.00005 -0.00308 -0.00314 1.93169 A6 1.91404 0.00018 -0.00001 0.00088 0.00087 1.91491 A7 1.88635 -0.00029 0.00001 -0.00272 -0.00270 1.88365 A8 1.94655 -0.00037 0.00000 -0.00464 -0.00463 1.94192 A9 1.92816 -0.00040 0.00004 -0.00412 -0.00407 1.92409 A10 1.93961 0.00051 -0.00004 0.00265 0.00259 1.94220 A11 1.81147 0.00026 0.00000 0.00514 0.00512 1.81659 A12 1.94643 0.00033 0.00000 0.00415 0.00412 1.95055 A13 1.81964 -0.00171 0.00001 -0.00857 -0.00847 1.81117 A14 1.88071 -0.00148 0.00006 0.00373 0.00367 1.88438 A15 2.07217 0.00554 -0.00010 0.02000 0.01984 2.09202 A16 1.88117 0.00067 0.00002 -0.00497 -0.00497 1.87620 A17 1.89747 -0.00165 -0.00001 -0.01127 -0.01123 1.88624 A18 1.90376 -0.00163 0.00003 -0.00120 -0.00136 1.90240 A19 1.94002 0.00016 -0.00005 -0.00155 -0.00179 1.93823 A20 1.91942 -0.00217 -0.00003 -0.01316 -0.01321 1.90621 A21 1.96618 0.00300 -0.00002 0.02039 0.02034 1.98652 A22 1.91623 0.00047 0.00002 -0.00705 -0.00710 1.90913 A23 1.88164 -0.00067 0.00006 0.00440 0.00438 1.88602 A24 1.83714 -0.00084 0.00003 -0.00327 -0.00313 1.83400 A25 1.92831 0.00020 -0.00003 -0.00024 -0.00027 1.92804 A26 1.92894 -0.00012 -0.00005 -0.00365 -0.00370 1.92524 A27 1.91784 0.00025 0.00000 0.00167 0.00167 1.91951 A28 1.89306 -0.00008 0.00002 0.00010 0.00012 1.89318 A29 1.90045 -0.00018 0.00003 0.00085 0.00088 1.90132 A30 1.89454 -0.00007 0.00003 0.00134 0.00138 1.89592 A31 1.92279 -0.00009 -0.00005 -0.00369 -0.00374 1.91904 A32 1.94131 0.00039 -0.00004 0.00063 0.00060 1.94190 A33 1.91054 0.00003 0.00000 0.00014 0.00014 1.91068 A34 1.90458 -0.00013 0.00002 0.00031 0.00032 1.90490 A35 1.88826 -0.00005 0.00003 0.00086 0.00089 1.88915 A36 1.89539 -0.00017 0.00004 0.00184 0.00188 1.89727 A37 1.90239 0.00586 -0.00003 0.02036 0.02034 1.92273 A38 1.75238 0.00299 -0.00002 0.01591 0.01589 1.76826 D1 0.96642 -0.00014 -0.00001 -0.00398 -0.00399 0.96243 D2 3.10345 0.00006 -0.00005 -0.00546 -0.00550 3.09795 D3 -1.00453 -0.00008 -0.00003 -0.00648 -0.00650 -1.01102 D4 -1.14505 -0.00008 0.00002 -0.00182 -0.00181 -1.14686 D5 0.99199 0.00011 -0.00003 -0.00330 -0.00333 0.98866 D6 -3.11599 -0.00003 0.00000 -0.00432 -0.00432 -3.12032 D7 3.05115 -0.00007 0.00002 -0.00138 -0.00137 3.04978 D8 -1.09500 0.00012 -0.00002 -0.00286 -0.00288 -1.09788 D9 1.08020 -0.00002 0.00000 -0.00388 -0.00388 1.07633 D10 0.93257 -0.00046 0.00020 -0.06480 -0.06460 0.86797 D11 -1.06315 0.00021 0.00014 -0.05676 -0.05658 -1.11973 D12 3.04652 -0.00048 0.00012 -0.07373 -0.07365 2.97287 D13 -1.20871 -0.00012 0.00021 -0.05889 -0.05867 -1.26738 D14 3.07875 0.00055 0.00016 -0.05085 -0.05065 3.02810 D15 0.90524 -0.00014 0.00014 -0.06782 -0.06772 0.83752 D16 2.98026 -0.00091 0.00024 -0.06818 -0.06794 2.91233 D17 0.98454 -0.00025 0.00018 -0.06014 -0.05992 0.92462 D18 -1.18897 -0.00094 0.00016 -0.07710 -0.07699 -1.26596 D19 -1.09249 -0.00009 0.00000 -0.01103 -0.01103 -1.10352 D20 3.07645 -0.00013 0.00004 -0.00935 -0.00931 3.06714 D21 0.98185 -0.00019 0.00001 -0.01213 -0.01212 0.96973 D22 1.01366 -0.00037 -0.00001 -0.01584 -0.01586 0.99781 D23 -1.10059 -0.00041 0.00003 -0.01416 -0.01413 -1.11472 D24 3.08800 -0.00047 0.00000 -0.01694 -0.01695 3.07105 D25 3.02576 0.00046 -0.00004 -0.00529 -0.00532 3.02044 D26 0.91151 0.00043 0.00000 -0.00361 -0.00360 0.90791 D27 -1.18309 0.00037 -0.00003 -0.00639 -0.00641 -1.18951 D28 -0.94478 -0.00045 0.00029 0.01557 0.01588 -0.92890 D29 -3.07060 0.00032 0.00032 0.03447 0.03477 -3.03583 D30 1.16924 0.00092 0.00031 0.03449 0.03487 1.20411 D31 1.12922 -0.00025 0.00022 0.00876 0.00895 1.13817 D32 -0.99660 0.00052 0.00025 0.02766 0.02784 -0.96876 D33 -3.03995 0.00112 0.00024 0.02769 0.02794 -3.01201 D34 -3.10700 -0.00129 0.00025 -0.00421 -0.00396 -3.11096 D35 1.05037 -0.00052 0.00028 0.01469 0.01493 1.06530 D36 -0.99298 0.00008 0.00027 0.01471 0.01503 -0.97795 D37 1.02106 -0.00098 -0.00004 -0.01164 -0.01166 1.00940 D38 -1.07429 -0.00093 -0.00001 -0.00925 -0.00924 -1.08353 D39 3.11844 -0.00092 -0.00002 -0.00967 -0.00967 3.10877 D40 -1.11887 -0.00006 0.00003 0.00365 0.00365 -1.11521 D41 3.06897 -0.00001 0.00006 0.00604 0.00607 3.07504 D42 0.97852 0.00000 0.00005 0.00562 0.00564 0.98416 D43 -3.13984 0.00093 -0.00006 0.00362 0.00357 -3.13627 D44 1.04800 0.00098 -0.00003 0.00601 0.00599 1.05399 D45 -1.04245 0.00100 -0.00004 0.00559 0.00556 -1.03689 D46 -1.54289 -0.00226 0.00030 -0.07234 -0.07207 -1.61496 D47 0.60410 -0.00056 0.00027 -0.05785 -0.05752 0.54657 D48 2.64872 -0.00075 0.00033 -0.06553 -0.06521 2.58351 D49 1.48095 0.00075 0.00098 0.13722 0.13820 1.61914 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.362974 0.001800 NO RMS Displacement 0.074419 0.001200 NO Predicted change in Energy=-7.599897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.426710 -1.347507 -1.444339 2 6 0 2.559787 -0.942604 -0.445329 3 1 0 2.680010 -1.762900 0.257970 4 1 0 3.466842 -0.344217 -0.432023 5 6 0 1.365545 -0.075206 -0.061900 6 6 0 0.069080 -0.940059 -0.225277 7 1 0 0.301809 -1.859941 0.309936 8 1 0 -0.035827 -1.192035 -1.278792 9 6 0 -1.263551 -0.415128 0.294283 10 1 0 -1.187867 -0.123299 1.340132 11 6 0 -2.315998 -1.495162 0.148466 12 1 0 -2.017627 -2.391402 0.685399 13 1 0 -2.451855 -1.750693 -0.899780 14 1 0 -3.263011 -1.145831 0.545471 15 6 0 1.501546 0.455503 1.362809 16 1 0 1.503225 -0.371767 2.068324 17 1 0 0.690433 1.131828 1.609696 18 1 0 2.442888 0.989268 1.462264 19 8 0 1.206771 0.934252 -0.964164 20 8 0 -1.766688 0.690913 -0.435218 21 8 0 -1.344021 1.900519 0.160820 22 1 0 -0.532806 2.082390 -0.333610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086130 0.000000 3 H 1.770471 1.087184 0.000000 4 H 1.764440 1.086735 1.762911 0.000000 5 C 2.157767 1.524996 2.162973 2.150537 0.000000 6 C 2.685246 2.500411 2.779848 3.455801 1.566999 7 H 2.802726 2.551549 2.380748 3.586831 2.110706 8 H 2.472988 2.737534 3.172270 3.701960 2.166097 9 C 4.184515 3.929780 4.167672 4.786352 2.674801 10 H 4.724102 4.231318 4.338185 4.985545 2.913404 11 C 5.005208 4.942792 5.004375 5.924768 3.951491 12 H 5.037621 4.932573 4.758729 5.959781 4.167622 13 H 4.925393 5.096675 5.260853 6.101471 4.252275 14 H 6.030999 5.909989 5.981884 6.847555 4.789433 15 C 3.462204 2.518718 2.744223 2.779094 1.526416 16 H 3.760810 2.785790 2.568552 3.179352 2.155170 17 H 4.299871 3.467114 3.763647 3.749103 2.169549 18 H 3.729493 2.717481 3.013467 2.532782 2.148685 19 O 2.631586 2.371166 3.307367 2.650581 1.363193 20 O 4.770542 4.624594 5.125899 5.334917 3.246103 21 O 5.229209 4.867287 5.442693 5.341789 3.360780 22 H 4.664403 4.327494 5.045634 4.679241 2.886656 6 7 8 9 10 6 C 0.000000 7 H 1.089403 0.000000 8 H 1.088297 1.756175 0.000000 9 C 1.523614 2.130277 2.141368 0.000000 10 H 2.167376 2.509256 3.054203 1.088436 0.000000 11 C 2.477179 2.648027 2.707051 1.515051 2.138868 12 H 2.700013 2.408984 3.037113 2.151107 2.502292 13 H 2.732616 3.009653 2.508573 2.149788 3.043564 14 H 3.426255 3.643264 3.707396 2.143564 2.446075 15 C 2.553737 2.812329 3.472168 3.089580 2.751085 16 H 2.764116 2.598075 3.774216 3.286967 2.798925 17 H 2.836534 3.284980 3.777718 2.818056 2.275087 18 H 3.493574 3.745674 4.291328 4.132093 3.799356 19 O 2.313729 3.201531 2.482768 3.083343 3.487476 20 O 2.464587 3.367609 2.693138 1.417267 2.037116 21 O 3.196062 4.107560 3.653456 2.320885 2.347552 22 H 3.083700 4.080773 3.444157 2.676907 2.845274 11 12 13 14 15 11 C 0.000000 12 H 1.086540 0.000000 13 H 1.087461 1.764045 0.000000 14 H 1.084656 1.766920 1.764251 0.000000 15 C 4.455711 4.576934 5.061224 5.092477 0.000000 16 H 4.419766 4.288101 5.133589 5.063128 1.087257 17 H 4.251458 4.538839 4.947764 4.685086 1.084561 18 H 5.526793 5.650543 6.086472 6.160880 1.086702 19 O 4.421526 4.917090 4.538570 5.156035 2.393930 20 O 2.328379 3.289288 2.578122 2.564052 3.737603 21 O 3.532072 4.376015 3.960242 3.620874 3.410294 22 H 4.026294 4.822643 4.323866 4.318358 3.108568 16 17 18 19 20 16 H 0.000000 17 H 1.769680 0.000000 18 H 1.761445 1.764414 0.000000 19 O 3.315049 2.632565 2.723704 0.000000 20 O 4.253157 3.226999 4.627092 3.029927 0.000000 21 O 4.112015 2.613261 4.106679 2.950560 1.413171 22 H 3.992192 2.485221 3.643465 2.177602 1.862524 21 22 21 O 0.000000 22 H 0.967269 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 1 0 2.490081 -1.309857 -1.363400 2 6 0 2.592118 -0.868548 -0.376226 3 1 0 2.725671 -1.661188 0.355795 4 1 0 3.479268 -0.240952 -0.367308 5 6 0 1.364123 -0.028305 -0.042112 6 6 0 0.099022 -0.939597 -0.198800 7 1 0 0.351215 -1.833541 0.370463 8 1 0 0.021252 -1.229000 -1.245026 9 6 0 -1.258822 -0.441514 0.280336 10 1 0 -1.211386 -0.113496 1.317085 11 6 0 -2.273534 -1.559276 0.152474 12 1 0 -1.956527 -2.427418 0.723791 13 1 0 -2.382216 -1.853063 -0.888896 14 1 0 -3.238212 -1.228096 0.521518 15 6 0 1.457381 0.552628 1.366350 16 1 0 1.472652 -0.250749 2.098799 17 1 0 0.620812 1.209978 1.576865 18 1 0 2.379297 1.119587 1.464081 19 8 0 1.189618 0.945570 -0.979880 20 8 0 -1.783659 0.623301 -0.493848 21 8 0 -1.410569 1.864734 0.068915 22 1 0 -0.596753 2.056621 -0.417390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3040463 1.1680148 0.9548654 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 510.2149864493 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 = 510.2000034281 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.19D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.010633 0.003123 -0.019407 Ang= 2.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.014254697 A.U. after 19 cycles NFock= 19 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000056085 -0.000898919 -0.001824743 2 6 0.001240333 -0.001300766 0.000055367 3 1 0.000824683 -0.001785501 0.001159375 4 1 0.001732802 0.000874081 -0.000195299 5 6 -0.000879844 0.001058828 -0.000177135 6 6 0.000923548 0.000850019 0.000149758 7 1 -0.000297556 -0.001989277 0.000619625 8 1 -0.000208312 -0.000493826 -0.001792458 9 6 0.000575289 -0.001372032 0.001106370 10 1 0.000448464 0.000953904 0.001525937 11 6 -0.001094707 -0.001199865 0.000312325 12 1 0.000141064 -0.001824408 0.000853653 13 1 -0.000616208 -0.000749634 -0.001834703 14 1 -0.002021881 0.000379169 0.000597286 15 6 -0.000067679 0.000092346 0.000473267 16 1 0.000048460 -0.001241877 0.002064856 17 1 -0.001264995 0.001179204 0.000601382 18 1 0.001656269 0.001002407 0.000457183 19 8 -0.004563238 0.004836692 -0.001057424 20 8 -0.002752345 -0.001326671 -0.003296428 21 8 0.003874393 0.002855352 -0.000014316 22 1 0.002245376 0.000100774 0.000216121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004836692 RMS 0.001545208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011184283 RMS 0.002468468 Search for a local minimum. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 DE= 1.33D-03 DEPred=-7.60D-04 R=-1.75D+00 Trust test=-1.75D+00 RLast= 2.84D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79653. Iteration 1 RMS(Cart)= 0.05903889 RMS(Int)= 0.00191640 Iteration 2 RMS(Cart)= 0.00230373 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05249 0.00201 0.00538 0.00000 0.00538 2.05787 R2 2.05448 0.00219 0.00565 0.00000 0.00565 2.06014 R3 2.05363 0.00193 0.00554 0.00000 0.00554 2.05917 R4 2.88182 0.00499 0.00973 0.00000 0.00973 2.89155 R5 2.96120 0.00126 0.01114 0.00000 0.01114 2.97234 R6 2.88451 0.00375 0.00861 0.00000 0.00861 2.89311 R7 2.57606 0.00481 0.01019 0.00000 0.01019 2.58625 R8 2.05867 0.00192 0.00547 0.00000 0.00547 2.06415 R9 2.05658 0.00187 0.00463 0.00000 0.00463 2.06121 R10 2.87921 -0.00163 0.00341 0.00000 0.00341 2.88262 R11 2.05685 0.00175 0.00428 0.00000 0.00428 2.06113 R12 2.86303 0.00492 0.01004 0.00000 0.01004 2.87307 R13 2.67825 0.00167 0.01072 0.00000 0.01072 2.68897 R14 2.05326 0.00197 0.00587 0.00000 0.00587 2.05913 R15 2.05500 0.00202 0.00530 0.00000 0.00530 2.06031 R16 2.04970 0.00211 0.00575 0.00000 0.00575 2.05546 R17 2.05462 0.00228 0.00568 0.00000 0.00568 2.06030 R18 2.04952 0.00182 0.00538 0.00000 0.00538 2.05490 R19 2.05357 0.00197 0.00568 0.00000 0.00568 2.05925 R20 2.67051 0.00445 0.02649 0.00000 0.02649 2.69700 R21 1.82787 0.00179 0.01063 0.00000 0.01063 1.83850 A1 1.90422 -0.00048 -0.00046 0.00000 -0.00046 1.90376 A2 1.89526 -0.00035 -0.00184 0.00000 -0.00184 1.89342 A3 1.92554 0.00027 0.00100 0.00000 0.00100 1.92655 A4 1.89150 -0.00046 -0.00062 0.00000 -0.00062 1.89089 A5 1.93169 0.00083 0.00250 0.00000 0.00250 1.93418 A6 1.91491 0.00015 -0.00069 0.00000 -0.00069 1.91422 A7 1.88365 0.00082 0.00215 0.00000 0.00215 1.88580 A8 1.94192 -0.00081 0.00369 0.00000 0.00369 1.94561 A9 1.92409 0.00190 0.00324 0.00000 0.00324 1.92733 A10 1.94220 0.00052 -0.00206 0.00000 -0.00206 1.94014 A11 1.81659 -0.00179 -0.00408 0.00000 -0.00407 1.81252 A12 1.95055 -0.00061 -0.00328 0.00000 -0.00328 1.94727 A13 1.81117 0.00394 0.00675 0.00000 0.00673 1.81790 A14 1.88438 0.00357 -0.00292 0.00000 -0.00290 1.88147 A15 2.09202 -0.01118 -0.01581 0.00000 -0.01580 2.07622 A16 1.87620 -0.00163 0.00396 0.00000 0.00396 1.88016 A17 1.88624 0.00363 0.00895 0.00000 0.00894 1.89518 A18 1.90240 0.00233 0.00108 0.00000 0.00111 1.90352 A19 1.93823 -0.00059 0.00143 0.00000 0.00146 1.93969 A20 1.90621 0.00597 0.01052 0.00000 0.01053 1.91674 A21 1.98652 -0.00840 -0.01620 0.00000 -0.01620 1.97033 A22 1.90913 -0.00171 0.00565 0.00000 0.00566 1.91479 A23 1.88602 0.00190 -0.00349 0.00000 -0.00348 1.88254 A24 1.83400 0.00308 0.00250 0.00000 0.00248 1.83648 A25 1.92804 0.00050 0.00022 0.00000 0.00022 1.92826 A26 1.92524 0.00048 0.00295 0.00000 0.00295 1.92819 A27 1.91951 0.00032 -0.00133 0.00000 -0.00133 1.91818 A28 1.89318 -0.00046 -0.00009 0.00000 -0.00009 1.89309 A29 1.90132 -0.00041 -0.00070 0.00000 -0.00070 1.90063 A30 1.89592 -0.00047 -0.00110 0.00000 -0.00110 1.89482 A31 1.91904 0.00103 0.00298 0.00000 0.00298 1.92203 A32 1.94190 0.00004 -0.00047 0.00000 -0.00047 1.94143 A33 1.91068 0.00019 -0.00011 0.00000 -0.00011 1.91057 A34 1.90490 -0.00052 -0.00026 0.00000 -0.00026 1.90464 A35 1.88915 -0.00053 -0.00071 0.00000 -0.00071 1.88844 A36 1.89727 -0.00024 -0.00150 0.00000 -0.00150 1.89577 A37 1.92273 -0.00477 -0.01620 0.00000 -0.01620 1.90653 A38 1.76826 0.00093 -0.01265 0.00000 -0.01265 1.75561 D1 0.96243 -0.00043 0.00318 0.00000 0.00318 0.96560 D2 3.09795 0.00026 0.00438 0.00000 0.00438 3.10233 D3 -1.01102 0.00028 0.00518 0.00000 0.00518 -1.00585 D4 -1.14686 -0.00055 0.00144 0.00000 0.00144 -1.14542 D5 0.98866 0.00014 0.00265 0.00000 0.00265 0.99131 D6 -3.12032 0.00016 0.00344 0.00000 0.00344 -3.11687 D7 3.04978 -0.00059 0.00109 0.00000 0.00109 3.05087 D8 -1.09788 0.00010 0.00230 0.00000 0.00230 -1.09559 D9 1.07633 0.00012 0.00309 0.00000 0.00309 1.07942 D10 0.86797 0.00055 0.05146 0.00000 0.05146 0.91943 D11 -1.11973 -0.00090 0.04507 0.00000 0.04506 -1.07467 D12 2.97287 0.00152 0.05867 0.00000 0.05867 3.03154 D13 -1.26738 0.00068 0.04673 0.00000 0.04673 -1.22065 D14 3.02810 -0.00077 0.04034 0.00000 0.04034 3.06844 D15 0.83752 0.00164 0.05394 0.00000 0.05394 0.89147 D16 2.91233 0.00220 0.05412 0.00000 0.05412 2.96644 D17 0.92462 0.00076 0.04773 0.00000 0.04772 0.97234 D18 -1.26596 0.00317 0.06132 0.00000 0.06133 -1.20463 D19 -1.10352 0.00017 0.00879 0.00000 0.00879 -1.09473 D20 3.06714 0.00011 0.00741 0.00000 0.00741 3.07455 D21 0.96973 0.00026 0.00965 0.00000 0.00965 0.97938 D22 0.99781 0.00102 0.01263 0.00000 0.01263 1.01044 D23 -1.11472 0.00096 0.01126 0.00000 0.01126 -1.10346 D24 3.07105 0.00111 0.01350 0.00000 0.01350 3.08455 D25 3.02044 -0.00126 0.00424 0.00000 0.00424 3.02468 D26 0.90791 -0.00133 0.00287 0.00000 0.00287 0.91077 D27 -1.18951 -0.00117 0.00511 0.00000 0.00511 -1.18440 D28 -0.92890 0.00094 -0.01265 0.00000 -0.01265 -0.94155 D29 -3.03583 -0.00047 -0.02770 0.00000 -0.02769 -3.06352 D30 1.20411 -0.00318 -0.02778 0.00000 -0.02779 1.17632 D31 1.13817 0.00159 -0.00713 0.00000 -0.00712 1.13104 D32 -0.96876 0.00018 -0.02217 0.00000 -0.02216 -0.99093 D33 -3.01201 -0.00253 -0.02226 0.00000 -0.02226 -3.03427 D34 -3.11096 0.00289 0.00315 0.00000 0.00315 -3.10780 D35 1.06530 0.00149 -0.01189 0.00000 -0.01189 1.05341 D36 -0.97795 -0.00122 -0.01197 0.00000 -0.01198 -0.98993 D37 1.00940 0.00233 0.00929 0.00000 0.00929 1.01868 D38 -1.08353 0.00227 0.00736 0.00000 0.00736 -1.07618 D39 3.10877 0.00235 0.00770 0.00000 0.00770 3.11647 D40 -1.11521 0.00038 -0.00291 0.00000 -0.00291 -1.11812 D41 3.07504 0.00032 -0.00484 0.00000 -0.00483 3.07021 D42 0.98416 0.00039 -0.00450 0.00000 -0.00449 0.97967 D43 -3.13627 -0.00263 -0.00284 0.00000 -0.00285 -3.13911 D44 1.05399 -0.00269 -0.00477 0.00000 -0.00477 1.04922 D45 -1.03689 -0.00261 -0.00443 0.00000 -0.00443 -1.04132 D46 -1.61496 0.00681 0.05741 0.00000 0.05742 -1.55754 D47 0.54657 0.00168 0.04582 0.00000 0.04581 0.59238 D48 2.58351 0.00214 0.05194 0.00000 0.05194 2.63545 D49 1.61914 -0.00229 -0.11008 0.00000 -0.11008 1.50907 Item Value Threshold Converged? Maximum Force 0.011184 0.000450 NO RMS Force 0.002468 0.000300 NO Maximum Displacement 0.292166 0.001800 NO RMS Displacement 0.059320 0.001200 NO Predicted change in Energy=-1.904437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.416143 -1.287531 -1.480351 2 6 0 2.557796 -0.898716 -0.473064 3 1 0 2.714889 -1.732244 0.211800 4 1 0 3.451814 -0.275774 -0.465747 5 6 0 1.346336 -0.066315 -0.047845 6 6 0 0.062127 -0.961599 -0.200398 7 1 0 0.301234 -1.869177 0.358392 8 1 0 -0.031245 -1.234230 -1.252387 9 6 0 -1.276376 -0.423723 0.295588 10 1 0 -1.211672 -0.108270 1.337671 11 6 0 -2.347709 -1.492486 0.148968 12 1 0 -2.073243 -2.386663 0.707936 13 1 0 -2.473311 -1.765379 -0.899096 14 1 0 -3.297276 -1.119097 0.525793 15 6 0 1.494823 0.447237 1.386758 16 1 0 1.540980 -0.391024 2.082361 17 1 0 0.664426 1.093185 1.661797 18 1 0 2.421029 1.014464 1.475403 19 8 0 1.137705 0.958854 -0.930186 20 8 0 -1.745248 0.682380 -0.466944 21 8 0 -1.239630 1.891346 0.098408 22 1 0 -0.378199 1.951685 -0.349719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088976 0.000000 3 H 1.774934 1.090177 0.000000 4 H 1.767961 1.089668 1.767323 0.000000 5 C 2.165162 1.530144 2.171560 2.156745 0.000000 6 C 2.699241 2.511308 2.793018 3.468536 1.572896 7 H 2.862189 2.593296 2.421976 3.625505 2.123106 8 H 2.458559 2.724527 3.151683 3.697179 2.170870 9 C 4.187460 3.939203 4.201124 4.791377 2.669140 10 H 4.742672 4.255873 4.395765 5.002846 2.909436 11 C 5.038945 4.980308 5.068662 5.957577 3.964678 12 H 5.113831 5.005524 4.858047 6.029895 4.201041 13 H 4.947014 5.122953 5.305902 6.124852 4.266281 14 H 6.057733 5.943749 6.051501 6.873467 4.795888 15 C 3.475423 2.529909 2.760294 2.790042 1.530970 16 H 3.776579 2.796760 2.583782 3.187071 2.163585 17 H 4.313862 3.479965 3.780203 3.764309 2.175389 18 H 3.746423 2.734134 3.037672 2.548587 2.154839 19 O 2.642599 2.382475 3.321693 2.663665 1.368584 20 O 4.714309 4.584331 5.117022 5.284648 3.208439 21 O 5.095332 4.746733 5.364838 5.198493 3.246698 22 H 4.424838 4.093906 4.842915 4.432159 2.671605 6 7 8 9 10 6 C 0.000000 7 H 1.092299 0.000000 8 H 1.090746 1.763040 0.000000 9 C 1.525419 2.140593 2.145577 0.000000 10 H 2.171725 2.519656 3.060980 1.090703 0.000000 11 C 2.492229 2.683777 2.719651 1.520364 2.149337 12 H 2.723175 2.455222 3.056259 2.158277 2.515939 13 H 2.750033 3.047975 2.524009 2.158695 3.056284 14 H 3.440602 3.679663 3.720503 2.149552 2.455741 15 C 2.560567 2.801422 3.481566 3.103025 2.763351 16 H 2.779128 2.587272 3.781988 3.336334 2.865590 17 H 2.837723 3.256741 3.793849 2.816780 2.251287 18 H 3.503934 3.749217 4.302454 4.138979 3.804736 19 O 2.318965 3.218366 2.505968 3.040038 3.435331 20 O 2.457705 3.373383 2.688517 1.422941 2.041192 21 O 3.150104 4.072271 3.613042 2.323742 2.352662 22 H 2.950154 3.944875 3.329451 2.620249 2.790229 11 12 13 14 15 11 C 0.000000 12 H 1.089646 0.000000 13 H 1.090268 1.768784 0.000000 14 H 1.087701 1.771484 1.768307 0.000000 15 C 4.478806 4.606830 5.085950 5.114575 0.000000 16 H 4.480305 4.351348 5.185795 5.134366 1.090264 17 H 4.248212 4.529241 4.957313 4.677583 1.087407 18 H 5.548431 5.688159 6.109037 6.176800 1.089707 19 O 4.395652 4.917938 4.523478 5.109482 2.399482 20 O 2.339305 3.302567 2.590050 2.576749 3.740262 21 O 3.560999 4.400886 3.986054 3.671421 3.350005 22 H 3.998746 4.776303 4.302078 4.326342 2.964275 16 17 18 19 20 16 H 0.000000 17 H 1.774288 0.000000 18 H 1.765865 1.768218 0.000000 19 O 3.325694 2.638259 2.727063 0.000000 20 O 4.295398 3.241423 4.608780 2.932993 0.000000 21 O 4.108172 2.589725 4.008175 2.753047 1.427190 22 H 3.884141 2.422868 3.470610 1.902793 1.869144 21 22 21 O 0.000000 22 H 0.972894 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 1 0 2.429127 -1.297800 -1.443053 2 6 0 2.560328 -0.895432 -0.439681 3 1 0 2.712924 -1.719494 0.257543 4 1 0 3.452750 -0.270210 -0.432142 5 6 0 1.342924 -0.060553 -0.036884 6 6 0 0.062349 -0.960978 -0.189731 7 1 0 0.298325 -1.860536 0.383182 8 1 0 -0.020426 -1.247640 -1.238874 9 6 0 -1.282058 -0.419987 0.286504 10 1 0 -1.227958 -0.090710 1.324908 11 6 0 -2.349411 -1.493264 0.143876 12 1 0 -2.078111 -2.379331 0.717124 13 1 0 -2.464450 -1.780217 -0.901642 14 1 0 -3.303383 -1.117337 0.506793 15 6 0 1.476622 0.472171 1.392172 16 1 0 1.518198 -0.356761 2.099150 17 1 0 0.642127 1.119595 1.650852 18 1 0 2.400596 1.042832 1.482065 19 8 0 1.140202 0.952410 -0.934566 20 8 0 -1.746334 0.674825 -0.494902 21 8 0 -1.248962 1.892377 0.059228 22 1 0 -0.383480 1.948980 -0.381520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3068037 1.1860016 0.9693781 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 511.5366661911 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 = 511.5217040770 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.23D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002214 0.000642 -0.004003 Ang= 0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.008418 -0.002481 0.015406 Ang= -2.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.015708699 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000073436 -0.000114572 -0.000011360 2 6 0.000553592 -0.000119402 0.000089190 3 1 0.000152399 -0.000059196 -0.000037571 4 1 0.000077352 -0.000122509 -0.000060191 5 6 -0.000484978 0.000564335 -0.000999004 6 6 0.000996950 0.000258939 0.000485996 7 1 -0.000127480 -0.000226079 -0.000229814 8 1 -0.000280193 -0.000139737 -0.000031624 9 6 -0.001701389 0.000230684 -0.001897535 10 1 0.000042175 -0.000174160 0.000173048 11 6 -0.000045709 -0.000338790 0.000504312 12 1 -0.000181856 -0.000079150 -0.000086528 13 1 -0.000057428 -0.000078646 -0.000051461 14 1 -0.000137345 -0.000182224 -0.000053197 15 6 0.000265295 0.000360884 0.000478645 16 1 -0.000015669 0.000031250 0.000173802 17 1 0.000293346 -0.000040178 0.000161226 18 1 -0.000006653 -0.000064015 0.000127909 19 8 -0.000398233 -0.000173739 0.000360614 20 8 0.001278759 0.002145129 0.003385022 21 8 0.000197444 -0.002644548 -0.003606592 22 1 -0.000493815 0.000965724 0.001125113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606592 RMS 0.000884681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002814549 RMS 0.000513614 Search for a local minimum. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00291 0.00337 0.00415 Eigenvalues --- 0.01723 0.03136 0.04343 0.04399 0.04580 Eigenvalues --- 0.04810 0.05431 0.05490 0.05603 0.05613 Eigenvalues --- 0.05634 0.05661 0.05926 0.06126 0.07429 Eigenvalues --- 0.08384 0.09241 0.13559 0.14886 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16139 0.17554 0.17723 Eigenvalues --- 0.18054 0.20236 0.24729 0.27931 0.28204 Eigenvalues --- 0.28679 0.28838 0.30437 0.33905 0.34096 Eigenvalues --- 0.34116 0.34129 0.34147 0.34158 0.34176 Eigenvalues --- 0.34179 0.34255 0.34339 0.34384 0.35278 Eigenvalues --- 0.36038 0.40924 0.48990 0.50017 0.65080 RFO step: Lambda=-1.98103444D-04 EMin= 2.29128449D-03 Quartic linear search produced a step of -0.02281. Iteration 1 RMS(Cart)= 0.01633574 RMS(Int)= 0.00024040 Iteration 2 RMS(Cart)= 0.00024164 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 0.00004 0.00003 -0.00117 -0.00114 2.05673 R2 2.06014 0.00004 0.00003 -0.00124 -0.00121 2.05893 R3 2.05917 -0.00001 0.00003 -0.00136 -0.00132 2.05785 R4 2.89155 0.00091 0.00006 0.00086 0.00092 2.89247 R5 2.97234 0.00059 0.00006 -0.00010 -0.00003 2.97231 R6 2.89311 0.00103 0.00005 0.00152 0.00157 2.89468 R7 2.58625 -0.00030 0.00006 -0.00309 -0.00303 2.58322 R8 2.06415 0.00004 0.00003 -0.00119 -0.00116 2.06299 R9 2.06121 0.00009 0.00003 -0.00085 -0.00083 2.06039 R10 2.88262 0.00075 0.00002 0.00206 0.00208 2.88471 R11 2.06113 0.00012 0.00002 -0.00069 -0.00066 2.06047 R12 2.87307 0.00074 0.00006 0.00012 0.00018 2.87325 R13 2.68897 -0.00045 0.00006 -0.00382 -0.00376 2.68521 R14 2.05913 -0.00002 0.00003 -0.00149 -0.00145 2.05768 R15 2.06031 0.00007 0.00003 -0.00105 -0.00102 2.05928 R16 2.05546 0.00004 0.00003 -0.00127 -0.00124 2.05422 R17 2.06030 0.00009 0.00003 -0.00111 -0.00108 2.05922 R18 2.05490 -0.00021 0.00003 -0.00187 -0.00184 2.05306 R19 2.05925 -0.00003 0.00003 -0.00145 -0.00142 2.05783 R20 2.69700 -0.00251 0.00015 -0.01291 -0.01276 2.68424 R21 1.83850 -0.00090 0.00006 -0.00436 -0.00429 1.83421 A1 1.90376 -0.00015 0.00000 -0.00093 -0.00093 1.90282 A2 1.89342 -0.00013 -0.00001 -0.00026 -0.00027 1.89314 A3 1.92655 0.00010 0.00001 0.00037 0.00037 1.92692 A4 1.89089 -0.00017 0.00000 -0.00087 -0.00087 1.89001 A5 1.93418 0.00016 0.00001 0.00035 0.00037 1.93455 A6 1.91422 0.00017 0.00000 0.00130 0.00129 1.91551 A7 1.88580 0.00005 0.00001 -0.00008 -0.00007 1.88573 A8 1.94561 -0.00057 0.00002 -0.00362 -0.00360 1.94201 A9 1.92733 0.00034 0.00002 0.00033 0.00035 1.92768 A10 1.94014 0.00056 -0.00001 0.00398 0.00397 1.94411 A11 1.81252 -0.00038 -0.00002 -0.00127 -0.00130 1.81122 A12 1.94727 0.00003 -0.00002 0.00088 0.00086 1.94813 A13 1.81790 0.00000 0.00004 0.00198 0.00201 1.81990 A14 1.88147 0.00014 -0.00002 -0.00022 -0.00022 1.88125 A15 2.07622 0.00030 -0.00009 0.00674 0.00664 2.08286 A16 1.88016 -0.00006 0.00002 -0.00340 -0.00338 1.87678 A17 1.89518 0.00009 0.00005 0.00038 0.00040 1.89558 A18 1.90352 -0.00047 0.00001 -0.00601 -0.00600 1.89751 A19 1.93969 -0.00010 0.00001 -0.00297 -0.00297 1.93672 A20 1.91674 0.00031 0.00006 -0.00086 -0.00081 1.91593 A21 1.97033 -0.00052 -0.00009 0.00197 0.00188 1.97220 A22 1.91479 -0.00022 0.00003 -0.00274 -0.00272 1.91208 A23 1.88254 0.00015 -0.00002 0.00123 0.00122 1.88376 A24 1.83648 0.00040 0.00001 0.00361 0.00362 1.84010 A25 1.92826 0.00025 0.00000 0.00154 0.00154 1.92980 A26 1.92819 0.00000 0.00002 -0.00088 -0.00087 1.92733 A27 1.91818 0.00028 -0.00001 0.00218 0.00217 1.92035 A28 1.89309 -0.00016 0.00000 -0.00119 -0.00119 1.89190 A29 1.90063 -0.00022 0.00000 -0.00085 -0.00086 1.89977 A30 1.89482 -0.00016 -0.00001 -0.00087 -0.00088 1.89394 A31 1.92203 0.00013 0.00002 0.00009 0.00011 1.92213 A32 1.94143 0.00033 0.00000 0.00214 0.00214 1.94357 A33 1.91057 0.00006 0.00000 0.00028 0.00028 1.91084 A34 1.90464 -0.00021 0.00000 -0.00078 -0.00078 1.90386 A35 1.88844 -0.00014 0.00000 -0.00112 -0.00113 1.88732 A36 1.89577 -0.00019 -0.00001 -0.00070 -0.00071 1.89506 A37 1.90653 0.00281 -0.00009 0.01447 0.01438 1.92091 A38 1.75561 0.00234 -0.00007 0.01799 0.01792 1.77353 D1 0.96560 -0.00024 0.00002 -0.01144 -0.01142 0.95418 D2 3.10233 0.00014 0.00003 -0.00883 -0.00880 3.09353 D3 -1.00585 0.00001 0.00003 -0.01006 -0.01003 -1.01588 D4 -1.14542 -0.00023 0.00001 -0.01075 -0.01074 -1.15616 D5 0.99131 0.00015 0.00002 -0.00813 -0.00812 0.98320 D6 -3.11687 0.00003 0.00002 -0.00937 -0.00935 -3.12622 D7 3.05087 -0.00023 0.00001 -0.01072 -0.01072 3.04015 D8 -1.09559 0.00015 0.00001 -0.00811 -0.00810 -1.10368 D9 1.07942 0.00002 0.00002 -0.00934 -0.00933 1.07009 D10 0.91943 -0.00016 0.00030 0.01418 0.01448 0.93390 D11 -1.07467 -0.00015 0.00026 0.01720 0.01747 -1.05720 D12 3.03154 0.00015 0.00034 0.02048 0.02082 3.05237 D13 -1.22065 0.00016 0.00027 0.01622 0.01649 -1.20416 D14 3.06844 0.00016 0.00024 0.01924 0.01948 3.08792 D15 0.89147 0.00046 0.00031 0.02252 0.02283 0.91430 D16 2.96644 0.00006 0.00032 0.01390 0.01421 2.98065 D17 0.97234 0.00007 0.00028 0.01692 0.01720 0.98955 D18 -1.20463 0.00037 0.00036 0.02020 0.02056 -1.18407 D19 -1.09473 -0.00001 0.00005 -0.01786 -0.01781 -1.11254 D20 3.07455 -0.00005 0.00004 -0.01836 -0.01831 3.05624 D21 0.97938 -0.00007 0.00006 -0.01901 -0.01896 0.96043 D22 1.01044 0.00005 0.00007 -0.01771 -0.01763 0.99280 D23 -1.10346 0.00001 0.00007 -0.01820 -0.01814 -1.12160 D24 3.08455 -0.00001 0.00008 -0.01886 -0.01878 3.06577 D25 3.02468 -0.00005 0.00002 -0.01626 -0.01624 3.00844 D26 0.91077 -0.00009 0.00002 -0.01676 -0.01674 0.89403 D27 -1.18440 -0.00011 0.00003 -0.01742 -0.01739 -1.20178 D28 -0.94155 -0.00002 -0.00007 -0.00461 -0.00469 -0.94624 D29 -3.06352 0.00011 -0.00016 0.00139 0.00122 -3.06230 D30 1.17632 -0.00027 -0.00016 -0.00378 -0.00395 1.17237 D31 1.13104 0.00026 -0.00004 0.00297 0.00293 1.13397 D32 -0.99093 0.00039 -0.00013 0.00897 0.00884 -0.98209 D33 -3.03427 0.00001 -0.00013 0.00380 0.00367 -3.03060 D34 -3.10780 -0.00002 0.00002 -0.00422 -0.00419 -3.11200 D35 1.05341 0.00011 -0.00007 0.00178 0.00172 1.05513 D36 -0.98993 -0.00027 -0.00007 -0.00339 -0.00345 -0.99338 D37 1.01868 0.00002 0.00005 -0.00323 -0.00318 1.01551 D38 -1.07618 0.00006 0.00004 -0.00216 -0.00212 -1.07829 D39 3.11647 0.00008 0.00004 -0.00191 -0.00186 3.11461 D40 -1.11812 0.00009 -0.00002 0.00284 0.00282 -1.11530 D41 3.07021 0.00012 -0.00003 0.00390 0.00387 3.07408 D42 0.97967 0.00014 -0.00003 0.00416 0.00413 0.98380 D43 -3.13911 -0.00019 -0.00002 0.00080 0.00078 -3.13833 D44 1.04922 -0.00016 -0.00003 0.00186 0.00184 1.05105 D45 -1.04132 -0.00014 -0.00003 0.00212 0.00209 -1.03923 D46 -1.55754 0.00060 0.00033 0.00829 0.00863 -1.54891 D47 0.59238 0.00023 0.00027 0.00670 0.00697 0.59935 D48 2.63545 0.00025 0.00030 0.00593 0.00623 2.64168 D49 1.50907 -0.00022 -0.00064 -0.04286 -0.04350 1.46557 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.071870 0.001800 NO RMS Displacement 0.016314 0.001200 NO Predicted change in Energy=-9.994078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.402094 -1.284251 -1.482973 2 6 0 2.554908 -0.892976 -0.478926 3 1 0 2.723117 -1.724642 0.204545 4 1 0 3.447317 -0.268932 -0.483989 5 6 0 1.345984 -0.063203 -0.039830 6 6 0 0.060756 -0.957351 -0.190281 7 1 0 0.295493 -1.862889 0.372459 8 1 0 -0.029265 -1.237209 -1.240209 9 6 0 -1.284719 -0.420035 0.290613 10 1 0 -1.227693 -0.100453 1.331519 11 6 0 -2.349549 -1.495706 0.146144 12 1 0 -2.075022 -2.384280 0.712470 13 1 0 -2.466364 -1.777161 -0.900107 14 1 0 -3.303914 -1.126453 0.512900 15 6 0 1.510571 0.441142 1.397165 16 1 0 1.545668 -0.400579 2.088328 17 1 0 0.694803 1.100112 1.681097 18 1 0 2.446743 0.990521 1.484287 19 8 0 1.130528 0.966033 -0.913267 20 8 0 -1.750897 0.679287 -0.479632 21 8 0 -1.257172 1.896771 0.060376 22 1 0 -0.377992 1.949177 -0.347549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088373 0.000000 3 H 1.773335 1.089539 0.000000 4 H 1.766729 1.088968 1.765683 0.000000 5 C 2.165407 1.530630 2.171772 2.157592 0.000000 6 C 2.694399 2.511624 2.798713 3.468283 1.572879 7 H 2.866220 2.602027 2.437349 3.634309 2.124237 8 H 2.443901 2.715878 3.146508 3.687282 2.170371 9 C 4.181515 3.944439 4.215704 4.797396 2.675280 10 H 4.743216 4.267771 4.417800 5.017985 2.916470 11 C 5.027608 4.980732 5.078165 5.958666 3.967822 12 H 5.106330 5.007960 4.869831 6.033444 4.201980 13 H 4.927938 5.115891 5.306009 6.117151 4.267520 14 H 6.047060 5.946766 6.064488 6.878100 4.801829 15 C 3.473757 2.527891 2.753766 2.791762 1.531799 16 H 3.777371 2.802109 2.586149 3.201627 2.163967 17 H 4.314090 3.478232 3.778029 3.760083 2.176908 18 H 3.739145 2.722768 3.014337 2.541944 2.155211 19 O 2.646739 2.381896 3.320478 2.660251 1.366982 20 O 4.702075 4.583881 5.124819 5.283992 3.214870 21 O 5.088326 4.754523 5.383133 5.207574 3.260055 22 H 4.412836 4.086196 4.839280 4.423982 2.667669 6 7 8 9 10 6 C 0.000000 7 H 1.091686 0.000000 8 H 1.090309 1.760011 0.000000 9 C 1.526522 2.141401 2.141811 0.000000 10 H 2.170310 2.519141 3.056506 1.090353 0.000000 11 C 2.492504 2.679979 2.715237 1.520461 2.147186 12 H 2.722615 2.450877 3.051860 2.158889 2.513375 13 H 2.749959 3.042142 2.519260 2.157751 3.053819 14 H 3.441520 3.676655 3.716045 2.150717 2.456320 15 C 2.564709 2.799106 3.484781 3.127256 2.792082 16 H 2.776152 2.577886 3.776178 3.353096 2.890392 17 H 2.852583 3.263643 3.810693 2.857062 2.293371 18 H 3.505897 3.742457 4.303054 4.163933 3.836019 19 O 2.316576 3.217635 2.511232 3.033798 3.426027 20 O 2.458534 3.372896 2.686159 1.420953 2.040100 21 O 3.153692 4.079609 3.608478 2.328381 2.367611 22 H 2.943660 3.937492 3.327388 2.615831 2.782489 11 12 13 14 15 11 C 0.000000 12 H 1.088877 0.000000 13 H 1.089726 1.766960 0.000000 14 H 1.087047 1.769783 1.766777 0.000000 15 C 4.496327 4.616091 5.100425 5.139897 0.000000 16 H 4.488218 4.351718 5.188654 5.150467 1.089694 17 H 4.285141 4.555344 4.993425 4.723560 1.086433 18 H 5.565642 5.694852 6.122419 6.204452 1.088956 19 O 4.392430 4.913570 4.523595 5.106537 2.399591 20 O 2.341062 3.303272 2.592841 2.580247 3.770445 21 O 3.565045 4.406984 3.985280 3.678834 3.400921 22 H 3.999749 4.773092 4.307229 4.331385 2.980749 16 17 18 19 20 16 H 0.000000 17 H 1.772536 0.000000 18 H 1.764075 1.766364 0.000000 19 O 3.324085 2.634114 2.735194 0.000000 20 O 4.316002 3.290486 4.644785 2.927947 0.000000 21 O 4.152869 2.659250 4.070356 2.741416 1.420438 22 H 3.892983 2.446876 3.500539 1.887390 1.874817 21 22 21 O 0.000000 22 H 0.970622 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 1 0 2.408243 -1.279363 -1.474261 2 6 0 2.557304 -0.885863 -0.470521 3 1 0 2.725687 -1.715847 0.214947 4 1 0 3.448170 -0.259608 -0.474271 5 6 0 1.345110 -0.058296 -0.036300 6 6 0 0.062530 -0.955917 -0.188650 7 1 0 0.297958 -1.859831 0.376408 8 1 0 -0.023888 -1.237930 -1.238304 9 6 0 -1.285602 -0.421070 0.287531 10 1 0 -1.232251 -0.099432 1.327999 11 6 0 -2.347351 -1.499654 0.142107 12 1 0 -2.072185 -2.386497 0.710830 13 1 0 -2.460570 -1.783323 -0.903941 14 1 0 -3.303642 -1.132104 0.505542 15 6 0 1.504465 0.449101 1.400211 16 1 0 1.539742 -0.391257 2.093021 17 1 0 0.686279 1.106559 1.680670 18 1 0 2.439025 1.000968 1.488904 19 8 0 1.129515 0.968792 -0.912228 20 8 0 -1.752377 0.675668 -0.486028 21 8 0 -1.263176 1.895370 0.053092 22 1 0 -0.383003 1.949215 -0.352497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3044264 1.1816133 0.9659279 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 511.2697806472 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 = 511.2548421871 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.25D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004389 -0.002171 -0.000583 Ang= -0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.015749016 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000037382 -0.000194239 -0.000410837 2 6 0.000037971 -0.000314655 -0.000010616 3 1 0.000095974 -0.000401492 0.000274029 4 1 0.000306109 0.000290216 0.000015597 5 6 0.000056232 0.000278188 -0.000292112 6 6 0.000125982 -0.000086593 -0.000185401 7 1 0.000138267 -0.000361544 0.000245656 8 1 0.000053588 -0.000042567 -0.000501487 9 6 0.000098562 0.000641959 0.000305378 10 1 0.000154433 0.000356499 0.000757170 11 6 0.000063859 0.000131837 -0.000209039 12 1 0.000140466 -0.000319833 0.000259005 13 1 -0.000139240 -0.000169106 -0.000460724 14 1 -0.000412890 0.000175165 0.000132340 15 6 -0.000228169 -0.000265707 -0.000041570 16 1 -0.000040035 -0.000258286 0.000375296 17 1 -0.000634752 0.000316250 0.000201045 18 1 0.000336388 0.000292830 0.000023892 19 8 -0.000073845 0.000383494 -0.000282536 20 8 -0.000125270 -0.000109753 -0.000595048 21 8 -0.000981145 -0.000174670 0.001482365 22 1 0.000990133 -0.000167994 -0.001082402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482365 RMS 0.000398024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342634 RMS 0.000351921 Search for a local minimum. Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 8 DE= -4.03D-05 DEPred=-9.99D-05 R= 4.03D-01 Trust test= 4.03D-01 RLast= 9.99D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00229 0.00232 0.00296 0.00337 0.00524 Eigenvalues --- 0.01716 0.03262 0.04307 0.04422 0.04481 Eigenvalues --- 0.04810 0.05411 0.05488 0.05598 0.05620 Eigenvalues --- 0.05627 0.05649 0.05902 0.06157 0.07503 Eigenvalues --- 0.08231 0.09332 0.13613 0.15196 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16091 0.16157 0.17619 0.18071 Eigenvalues --- 0.19052 0.20603 0.24660 0.26364 0.28147 Eigenvalues --- 0.28271 0.29091 0.30814 0.33902 0.34092 Eigenvalues --- 0.34112 0.34129 0.34150 0.34157 0.34177 Eigenvalues --- 0.34235 0.34258 0.34307 0.34381 0.35200 Eigenvalues --- 0.39108 0.40921 0.49808 0.50595 0.56197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.78388658D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61968 0.38032 Iteration 1 RMS(Cart)= 0.02022194 RMS(Int)= 0.00032703 Iteration 2 RMS(Cart)= 0.00030690 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 0.00044 0.00043 0.00064 0.00108 2.05780 R2 2.05893 0.00049 0.00046 0.00072 0.00118 2.06011 R3 2.05785 0.00042 0.00050 0.00050 0.00100 2.05885 R4 2.89247 0.00075 -0.00035 0.00332 0.00297 2.89544 R5 2.97231 -0.00003 0.00001 0.00121 0.00122 2.97353 R6 2.89468 0.00049 -0.00060 0.00307 0.00248 2.89716 R7 2.58322 0.00048 0.00115 -0.00026 0.00089 2.58411 R8 2.06299 0.00046 0.00044 0.00068 0.00112 2.06410 R9 2.06039 0.00049 0.00031 0.00085 0.00117 2.06155 R10 2.88471 0.00050 -0.00079 0.00287 0.00208 2.88679 R11 2.06047 0.00084 0.00025 0.00155 0.00180 2.06227 R12 2.87325 0.00040 -0.00007 0.00208 0.00201 2.87526 R13 2.68521 -0.00021 0.00143 -0.00159 -0.00016 2.68505 R14 2.05768 0.00043 0.00055 0.00048 0.00103 2.05871 R15 2.05928 0.00050 0.00039 0.00082 0.00121 2.06049 R16 2.05422 0.00047 0.00047 0.00066 0.00113 2.05535 R17 2.05922 0.00043 0.00041 0.00070 0.00111 2.06034 R18 2.05306 0.00072 0.00070 0.00067 0.00137 2.05444 R19 2.05783 0.00044 0.00054 0.00049 0.00103 2.05886 R20 2.68424 -0.00014 0.00485 -0.00571 -0.00086 2.68338 R21 1.83421 0.00134 0.00163 0.00005 0.00168 1.83589 A1 1.90282 -0.00008 0.00035 -0.00081 -0.00046 1.90236 A2 1.89314 -0.00002 0.00010 -0.00055 -0.00044 1.89270 A3 1.92692 0.00016 -0.00014 0.00104 0.00090 1.92782 A4 1.89001 0.00002 0.00033 -0.00068 -0.00035 1.88967 A5 1.93455 0.00005 -0.00014 0.00076 0.00062 1.93517 A6 1.91551 -0.00013 -0.00049 0.00017 -0.00032 1.91519 A7 1.88573 0.00022 0.00003 0.00091 0.00094 1.88667 A8 1.94201 0.00039 0.00137 -0.00047 0.00090 1.94291 A9 1.92768 -0.00009 -0.00013 0.00178 0.00165 1.92933 A10 1.94411 -0.00072 -0.00151 -0.00118 -0.00269 1.94142 A11 1.81122 0.00019 0.00049 -0.00093 -0.00043 1.81079 A12 1.94813 -0.00001 -0.00033 -0.00009 -0.00042 1.94771 A13 1.81990 0.00032 -0.00076 0.00143 0.00067 1.82057 A14 1.88125 0.00027 0.00009 0.00086 0.00095 1.88220 A15 2.08286 -0.00113 -0.00253 -0.00075 -0.00327 2.07959 A16 1.87678 -0.00013 0.00129 -0.00100 0.00029 1.87707 A17 1.89558 0.00016 -0.00015 0.00026 0.00012 1.89569 A18 1.89751 0.00056 0.00228 -0.00081 0.00148 1.89899 A19 1.93672 -0.00020 0.00113 -0.00277 -0.00164 1.93508 A20 1.91593 0.00019 0.00031 0.00141 0.00173 1.91766 A21 1.97220 0.00010 -0.00071 -0.00012 -0.00083 1.97137 A22 1.91208 0.00012 0.00103 -0.00016 0.00088 1.91296 A23 1.88376 0.00000 -0.00046 -0.00025 -0.00072 1.88304 A24 1.84010 -0.00021 -0.00138 0.00210 0.00073 1.84083 A25 1.92980 -0.00009 -0.00058 0.00068 0.00009 1.92989 A26 1.92733 0.00016 0.00033 0.00044 0.00077 1.92809 A27 1.92035 -0.00003 -0.00083 0.00110 0.00028 1.92063 A28 1.89190 -0.00001 0.00045 -0.00069 -0.00024 1.89166 A29 1.89977 0.00003 0.00033 -0.00068 -0.00035 1.89942 A30 1.89394 -0.00006 0.00033 -0.00093 -0.00059 1.89335 A31 1.92213 0.00018 -0.00004 0.00112 0.00108 1.92321 A32 1.94357 -0.00012 -0.00081 0.00067 -0.00014 1.94343 A33 1.91084 0.00002 -0.00010 0.00045 0.00035 1.91119 A34 1.90386 -0.00010 0.00030 -0.00127 -0.00097 1.90289 A35 1.88732 -0.00003 0.00043 -0.00048 -0.00005 1.88726 A36 1.89506 0.00004 0.00027 -0.00056 -0.00028 1.89477 A37 1.92091 -0.00120 -0.00547 0.00484 -0.00062 1.92028 A38 1.77353 -0.00090 -0.00681 0.00696 0.00014 1.77367 D1 0.95418 0.00029 0.00434 -0.00389 0.00046 0.95464 D2 3.09353 -0.00021 0.00335 -0.00505 -0.00170 3.09184 D3 -1.01588 -0.00001 0.00382 -0.00420 -0.00038 -1.01626 D4 -1.15616 0.00025 0.00408 -0.00406 0.00002 -1.15613 D5 0.98320 -0.00025 0.00309 -0.00522 -0.00213 0.98106 D6 -3.12622 -0.00005 0.00356 -0.00437 -0.00081 -3.12703 D7 3.04015 0.00028 0.00408 -0.00381 0.00027 3.04042 D8 -1.10368 -0.00022 0.00308 -0.00497 -0.00189 -1.10557 D9 1.07009 -0.00002 0.00355 -0.00412 -0.00057 1.06952 D10 0.93390 0.00002 -0.00551 -0.02403 -0.02954 0.90437 D11 -1.05720 -0.00010 -0.00664 -0.02393 -0.03058 -1.08778 D12 3.05237 -0.00024 -0.00792 -0.02301 -0.03094 3.02143 D13 -1.20416 -0.00016 -0.00627 -0.02331 -0.02958 -1.23374 D14 3.08792 -0.00028 -0.00741 -0.02321 -0.03062 3.05730 D15 0.91430 -0.00042 -0.00868 -0.02229 -0.03098 0.88332 D16 2.98065 0.00011 -0.00540 -0.02205 -0.02746 2.95320 D17 0.98955 -0.00001 -0.00654 -0.02195 -0.02850 0.96105 D18 -1.18407 -0.00015 -0.00782 -0.02103 -0.02885 -1.21292 D19 -1.11254 0.00001 0.00677 -0.00193 0.00485 -1.10769 D20 3.05624 0.00009 0.00696 -0.00153 0.00543 3.06168 D21 0.96043 0.00011 0.00721 -0.00156 0.00565 0.96607 D22 0.99280 0.00007 0.00671 -0.00189 0.00481 0.99762 D23 -1.12160 0.00015 0.00690 -0.00150 0.00540 -1.11620 D24 3.06577 0.00017 0.00714 -0.00153 0.00561 3.07138 D25 3.00844 -0.00015 0.00618 -0.00384 0.00234 3.01077 D26 0.89403 -0.00007 0.00637 -0.00344 0.00293 0.89696 D27 -1.20178 -0.00006 0.00661 -0.00347 0.00314 -1.19865 D28 -0.94624 0.00016 0.00178 -0.00318 -0.00139 -0.94763 D29 -3.06230 0.00001 -0.00046 -0.00211 -0.00258 -3.06488 D30 1.17237 0.00008 0.00150 -0.00561 -0.00411 1.16826 D31 1.13397 -0.00007 -0.00111 -0.00157 -0.00268 1.13129 D32 -0.98209 -0.00022 -0.00336 -0.00051 -0.00387 -0.98596 D33 -3.03060 -0.00015 -0.00140 -0.00401 -0.00540 -3.03600 D34 -3.11200 0.00016 0.00159 -0.00305 -0.00146 -3.11346 D35 1.05513 0.00001 -0.00065 -0.00199 -0.00265 1.05248 D36 -0.99338 0.00009 0.00131 -0.00549 -0.00418 -0.99757 D37 1.01551 -0.00002 0.00121 -0.00002 0.00119 1.01670 D38 -1.07829 -0.00005 0.00081 0.00012 0.00093 -1.07737 D39 3.11461 -0.00006 0.00071 0.00029 0.00099 3.11560 D40 -1.11530 0.00002 -0.00107 0.00261 0.00154 -1.11376 D41 3.07408 -0.00001 -0.00147 0.00275 0.00128 3.07536 D42 0.98380 -0.00001 -0.00157 0.00292 0.00135 0.98515 D43 -3.13833 0.00008 -0.00030 0.00187 0.00157 -3.13676 D44 1.05105 0.00005 -0.00070 0.00201 0.00131 1.05236 D45 -1.03923 0.00004 -0.00080 0.00218 0.00138 -1.03785 D46 -1.54891 0.00030 -0.00328 0.02199 0.01871 -1.53021 D47 0.59935 0.00012 -0.00265 0.01821 0.01556 0.61491 D48 2.64168 0.00015 -0.00237 0.01897 0.01660 2.65828 D49 1.46557 0.00066 0.01654 0.02263 0.03918 1.50474 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.068066 0.001800 NO RMS Displacement 0.020203 0.001200 NO Predicted change in Energy=-5.164671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.417198 -1.300801 -1.472105 2 6 0 2.559907 -0.899374 -0.469963 3 1 0 2.722181 -1.724955 0.223246 4 1 0 3.452814 -0.275103 -0.472642 5 6 0 1.346020 -0.064163 -0.049799 6 6 0 0.060582 -0.958716 -0.202787 7 1 0 0.300725 -1.872465 0.345358 8 1 0 -0.038794 -1.223679 -1.256371 9 6 0 -1.280343 -0.426747 0.299763 10 1 0 -1.211118 -0.124097 1.345974 11 6 0 -2.351147 -1.496927 0.147687 12 1 0 -2.074902 -2.395810 0.697719 13 1 0 -2.479074 -1.761910 -0.902225 14 1 0 -3.301473 -1.130231 0.528984 15 6 0 1.495083 0.452879 1.385776 16 1 0 1.527047 -0.382780 2.085325 17 1 0 0.673149 1.110800 1.656854 18 1 0 2.428215 1.007732 1.477500 19 8 0 1.137715 0.958090 -0.933841 20 8 0 -1.749318 0.687488 -0.446832 21 8 0 -1.227406 1.891178 0.096395 22 1 0 -0.371666 1.956515 -0.358877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088943 0.000000 3 H 1.774017 1.090163 0.000000 4 H 1.767338 1.089497 1.766397 0.000000 5 C 2.167868 1.532200 2.174075 2.159137 0.000000 6 C 2.698487 2.514266 2.802274 3.470935 1.573525 7 H 2.847706 2.591439 2.429016 3.627169 2.125734 8 H 2.466655 2.734385 3.172307 3.702074 2.172096 9 C 4.192290 3.945044 4.208491 4.798164 2.674218 10 H 4.742454 4.256678 4.392505 5.008235 2.913885 11 C 5.039773 4.985681 5.079012 5.963524 3.969995 12 H 5.107460 5.008419 4.866948 6.035129 4.206907 13 H 4.950845 5.130511 5.321758 6.130451 4.270868 14 H 6.061077 5.950375 6.060659 6.881489 4.803195 15 C 3.477524 2.531048 2.756848 2.795780 1.533110 16 H 3.780269 2.804134 2.587879 3.203649 2.166343 17 H 4.318322 3.481954 3.780909 3.765901 2.178522 18 H 3.745612 2.728920 3.021117 2.549219 2.157022 19 O 2.651301 2.384950 3.323871 2.663297 1.367451 20 O 4.729094 4.592177 5.124763 5.290503 3.209943 21 O 5.092353 4.738321 5.356468 5.188548 3.235313 22 H 4.430253 4.094211 4.843963 4.429413 2.670040 6 7 8 9 10 6 C 0.000000 7 H 1.092277 0.000000 8 H 1.090926 1.761173 0.000000 9 C 1.527621 2.142885 2.144317 0.000000 10 H 2.170822 2.518669 3.058695 1.091304 0.000000 11 C 2.495784 2.685615 2.719010 1.521524 2.149469 12 H 2.726984 2.457978 3.055830 2.160302 2.515360 13 H 2.753940 3.048929 2.523901 2.159720 3.056884 14 H 3.445043 3.682453 3.720389 2.152301 2.459545 15 C 2.563967 2.813572 3.484905 3.107435 2.767310 16 H 2.778071 2.598175 3.784957 3.327401 2.848000 17 H 2.848929 3.280029 3.800464 2.832291 2.274220 18 H 3.506561 3.755462 4.305737 4.147070 3.813538 19 O 2.317068 3.216978 2.499663 3.047385 3.447564 20 O 2.458716 3.373960 2.689573 1.420867 2.040217 21 O 3.141706 4.069666 3.597931 2.327431 2.371296 22 H 2.951233 3.950841 3.321134 2.634281 2.817826 11 12 13 14 15 11 C 0.000000 12 H 1.089422 0.000000 13 H 1.090365 1.767769 0.000000 14 H 1.087646 1.770491 1.767405 0.000000 15 C 4.486434 4.618792 5.092559 5.123209 0.000000 16 H 4.476176 4.353364 5.184251 5.127912 1.090283 17 H 4.268980 4.557196 4.973716 4.700205 1.087161 18 H 5.557339 5.698264 6.116820 6.188690 1.089500 19 O 4.401019 4.922555 4.525545 5.119309 2.400744 20 O 2.342503 3.304956 2.596050 2.581764 3.733581 21 O 3.569969 4.411135 3.988604 3.690230 3.338136 22 H 4.012631 4.791674 4.308489 4.347420 2.964707 16 17 18 19 20 16 H 0.000000 17 H 1.772995 0.000000 18 H 1.764958 1.767214 0.000000 19 O 3.326390 2.636444 2.735401 0.000000 20 O 4.276899 3.236207 4.610573 2.940299 0.000000 21 O 4.088244 2.579948 4.006431 2.743325 1.419985 22 H 3.879631 2.422817 3.480201 1.898859 1.875124 21 22 21 O 0.000000 22 H 0.971511 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 1 0 2.427578 -1.321398 -1.430841 2 6 0 2.559832 -0.905434 -0.433204 3 1 0 2.713965 -1.720884 0.273720 4 1 0 3.453228 -0.281861 -0.435408 5 6 0 1.342184 -0.063354 -0.038398 6 6 0 0.057731 -0.959198 -0.192106 7 1 0 0.291216 -1.864982 0.371906 8 1 0 -0.030528 -1.239494 -1.242707 9 6 0 -1.288083 -0.419037 0.288143 10 1 0 -1.229863 -0.101147 1.330497 11 6 0 -2.358069 -1.490618 0.140228 12 1 0 -2.088492 -2.381534 0.706299 13 1 0 -2.474916 -1.770861 -0.907009 14 1 0 -3.312138 -1.117747 0.505867 15 6 0 1.476226 0.474554 1.390977 16 1 0 1.499980 -0.350793 2.102985 17 1 0 0.651966 1.136919 1.643534 18 1 0 2.408773 1.030071 1.484609 19 8 0 1.144236 0.945982 -0.939497 20 8 0 -1.748088 0.684457 -0.479684 21 8 0 -1.231059 1.895626 0.051455 22 1 0 -0.370419 1.953721 -0.395487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3048762 1.1857826 0.9681351 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 511.4553362014 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 = 511.4403773068 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.24D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005036 0.002319 0.002380 Ang= 0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.015769770 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000051619 -0.000032350 -0.000105872 2 6 -0.000169489 0.000089401 -0.000014591 3 1 -0.000079138 -0.000004754 0.000087760 4 1 0.000021444 0.000116886 -0.000000681 5 6 0.000049756 0.000095880 0.000401669 6 6 -0.000134896 -0.000181161 -0.000063202 7 1 0.000001896 -0.000017765 0.000056038 8 1 0.000082518 -0.000039188 -0.000111146 9 6 0.000638606 0.000494517 0.000398219 10 1 -0.000001516 -0.000066634 0.000210466 11 6 0.000150847 0.000427788 -0.000357840 12 1 0.000141695 0.000050527 0.000086090 13 1 -0.000014013 -0.000016513 -0.000071278 14 1 -0.000055315 0.000086832 0.000045735 15 6 0.000121204 -0.000084174 0.000072300 16 1 0.000015257 -0.000111619 0.000018581 17 1 -0.000038375 -0.000048632 -0.000083105 18 1 0.000158283 -0.000003133 -0.000055754 19 8 0.000134623 -0.000045845 -0.000220996 20 8 -0.000690174 -0.000510729 -0.000807887 21 8 -0.000470917 0.000450015 0.000605199 22 1 0.000189322 -0.000649349 -0.000089707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807887 RMS 0.000257255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001081815 RMS 0.000233030 Search for a local minimum. Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 8 9 DE= -2.08D-05 DEPred=-5.16D-05 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.04D-01 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00233 0.00274 0.00336 0.00875 Eigenvalues --- 0.01765 0.03334 0.04387 0.04410 0.04650 Eigenvalues --- 0.04941 0.05423 0.05481 0.05587 0.05607 Eigenvalues --- 0.05624 0.05648 0.05911 0.06131 0.07519 Eigenvalues --- 0.08549 0.09296 0.13563 0.15490 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16033 0.16146 0.16359 0.17983 0.18524 Eigenvalues --- 0.19961 0.20633 0.23840 0.24998 0.28148 Eigenvalues --- 0.28257 0.29253 0.30687 0.33897 0.34101 Eigenvalues --- 0.34117 0.34134 0.34152 0.34160 0.34177 Eigenvalues --- 0.34233 0.34274 0.34354 0.34521 0.35723 Eigenvalues --- 0.38921 0.42764 0.49653 0.50531 0.57462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.28835377D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50945 0.32378 0.16676 Iteration 1 RMS(Cart)= 0.01018877 RMS(Int)= 0.00006704 Iteration 2 RMS(Cart)= 0.00007696 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 0.00012 -0.00034 0.00061 0.00027 2.05807 R2 2.06011 0.00005 -0.00038 0.00057 0.00019 2.06030 R3 2.05885 0.00008 -0.00027 0.00048 0.00021 2.05906 R4 2.89544 -0.00030 -0.00161 0.00134 -0.00027 2.89517 R5 2.97353 0.00012 -0.00059 0.00057 -0.00002 2.97351 R6 2.89716 -0.00011 -0.00148 0.00143 -0.00005 2.89711 R7 2.58411 0.00009 0.00007 0.00001 0.00008 2.58419 R8 2.06410 0.00004 -0.00035 0.00053 0.00017 2.06428 R9 2.06155 0.00011 -0.00043 0.00073 0.00029 2.06184 R10 2.88679 0.00020 -0.00137 0.00181 0.00044 2.88723 R11 2.06227 0.00018 -0.00077 0.00133 0.00056 2.06283 R12 2.87526 -0.00051 -0.00102 0.00021 -0.00080 2.87446 R13 2.68505 -0.00008 0.00071 -0.00109 -0.00038 2.68467 R14 2.05871 0.00004 -0.00026 0.00041 0.00015 2.05885 R15 2.06049 0.00007 -0.00042 0.00066 0.00024 2.06073 R16 2.05535 0.00009 -0.00035 0.00059 0.00024 2.05559 R17 2.06034 0.00010 -0.00037 0.00060 0.00023 2.06057 R18 2.05444 -0.00002 -0.00037 0.00056 0.00020 2.05463 R19 2.05886 0.00013 -0.00027 0.00055 0.00028 2.05914 R20 2.68338 -0.00007 0.00255 -0.00320 -0.00066 2.68273 R21 1.83589 0.00017 -0.00011 0.00051 0.00040 1.83629 A1 1.90236 0.00007 0.00038 -0.00021 0.00017 1.90254 A2 1.89270 0.00005 0.00026 -0.00008 0.00018 1.89288 A3 1.92782 -0.00001 -0.00050 0.00062 0.00012 1.92794 A4 1.88967 0.00010 0.00032 -0.00002 0.00030 1.88997 A5 1.93517 -0.00013 -0.00037 -0.00001 -0.00037 1.93480 A6 1.91519 -0.00008 -0.00006 -0.00032 -0.00038 1.91482 A7 1.88667 -0.00014 -0.00045 -0.00017 -0.00062 1.88605 A8 1.94291 -0.00012 0.00016 -0.00047 -0.00031 1.94260 A9 1.92933 -0.00007 -0.00087 0.00058 -0.00029 1.92904 A10 1.94142 0.00021 0.00066 -0.00075 -0.00009 1.94133 A11 1.81079 0.00000 0.00043 -0.00003 0.00040 1.81119 A12 1.94771 0.00013 0.00006 0.00084 0.00090 1.94861 A13 1.82057 -0.00026 -0.00066 -0.00023 -0.00089 1.81969 A14 1.88220 -0.00022 -0.00043 0.00060 0.00018 1.88237 A15 2.07959 0.00068 0.00050 0.00011 0.00061 2.08020 A16 1.87707 0.00009 0.00042 -0.00046 -0.00004 1.87703 A17 1.89569 -0.00015 -0.00012 -0.00040 -0.00052 1.89517 A18 1.89899 -0.00018 0.00028 0.00028 0.00055 1.89954 A19 1.93508 0.00002 0.00130 -0.00056 0.00073 1.93581 A20 1.91766 -0.00023 -0.00071 -0.00043 -0.00114 1.91651 A21 1.97137 0.00053 0.00010 0.00122 0.00132 1.97269 A22 1.91296 0.00013 0.00002 0.00006 0.00008 1.91304 A23 1.88304 0.00009 0.00015 0.00137 0.00152 1.88456 A24 1.84083 -0.00057 -0.00096 -0.00169 -0.00265 1.83818 A25 1.92989 -0.00024 -0.00030 -0.00057 -0.00087 1.92902 A26 1.92809 0.00007 -0.00023 0.00063 0.00040 1.92849 A27 1.92063 -0.00006 -0.00050 0.00030 -0.00019 1.92044 A28 1.89166 0.00009 0.00031 0.00000 0.00032 1.89198 A29 1.89942 0.00012 0.00031 -0.00011 0.00020 1.89962 A30 1.89335 0.00003 0.00044 -0.00026 0.00018 1.89352 A31 1.92321 -0.00005 -0.00055 0.00044 -0.00010 1.92311 A32 1.94343 -0.00010 -0.00029 -0.00009 -0.00038 1.94305 A33 1.91119 -0.00009 -0.00022 0.00003 -0.00019 1.91100 A34 1.90289 0.00008 0.00061 -0.00059 0.00002 1.90291 A35 1.88726 0.00005 0.00021 -0.00007 0.00014 1.88741 A36 1.89477 0.00012 0.00026 0.00027 0.00053 1.89530 A37 1.92028 -0.00108 -0.00209 -0.00044 -0.00253 1.91775 A38 1.77367 -0.00103 -0.00306 -0.00071 -0.00377 1.76989 D1 0.95464 -0.00008 0.00168 -0.00268 -0.00100 0.95364 D2 3.09184 0.00001 0.00230 -0.00403 -0.00173 3.09011 D3 -1.01626 0.00004 0.00186 -0.00286 -0.00100 -1.01726 D4 -1.15613 -0.00007 0.00178 -0.00283 -0.00105 -1.15718 D5 0.98106 0.00001 0.00240 -0.00418 -0.00178 0.97929 D6 -3.12703 0.00004 0.00196 -0.00301 -0.00105 -3.12808 D7 3.04042 -0.00007 0.00166 -0.00260 -0.00094 3.03948 D8 -1.10557 0.00002 0.00228 -0.00395 -0.00167 -1.10724 D9 1.06952 0.00004 0.00184 -0.00277 -0.00094 1.06858 D10 0.90437 0.00002 0.01208 -0.00652 0.00556 0.90993 D11 -1.08778 0.00012 0.01209 -0.00614 0.00595 -1.08183 D12 3.02143 0.00005 0.01170 -0.00715 0.00455 3.02598 D13 -1.23374 0.00013 0.01176 -0.00534 0.00642 -1.22732 D14 3.05730 0.00024 0.01177 -0.00497 0.00681 3.06410 D15 0.88332 0.00016 0.01139 -0.00598 0.00541 0.88873 D16 2.95320 -0.00013 0.01110 -0.00594 0.00516 2.95835 D17 0.96105 -0.00002 0.01111 -0.00557 0.00554 0.96659 D18 -1.21292 -0.00010 0.01073 -0.00658 0.00415 -1.20878 D19 -1.10769 0.00002 0.00059 0.00095 0.00154 -1.10615 D20 3.06168 0.00002 0.00039 0.00145 0.00184 3.06351 D21 0.96607 -0.00001 0.00039 0.00115 0.00154 0.96761 D22 0.99762 -0.00011 0.00058 -0.00010 0.00048 0.99810 D23 -1.11620 -0.00010 0.00038 0.00040 0.00078 -1.11542 D24 3.07138 -0.00013 0.00038 0.00010 0.00048 3.07186 D25 3.01077 0.00010 0.00156 -0.00008 0.00148 3.01226 D26 0.89696 0.00010 0.00136 0.00042 0.00178 0.89874 D27 -1.19865 0.00007 0.00136 0.00012 0.00148 -1.19717 D28 -0.94763 -0.00009 0.00147 0.01041 0.01188 -0.93575 D29 -3.06488 -0.00012 0.00106 0.01099 0.01205 -3.05282 D30 1.16826 0.00041 0.00267 0.01264 0.01531 1.18358 D31 1.13129 -0.00008 0.00083 0.00986 0.01068 1.14197 D32 -0.98596 -0.00011 0.00042 0.01044 0.01086 -0.97510 D33 -3.03600 0.00042 0.00204 0.01208 0.01412 -3.02188 D34 -3.11346 -0.00015 0.00142 0.00924 0.01065 -3.10281 D35 1.05248 -0.00018 0.00101 0.00982 0.01083 1.06331 D36 -0.99757 0.00035 0.00263 0.01146 0.01409 -0.98348 D37 1.01670 -0.00005 -0.00005 0.00124 0.00118 1.01788 D38 -1.07737 -0.00006 -0.00010 0.00119 0.00109 -1.07628 D39 3.11560 -0.00009 -0.00018 0.00092 0.00075 3.11635 D40 -1.11376 -0.00001 -0.00123 0.00218 0.00095 -1.11281 D41 3.07536 -0.00002 -0.00127 0.00213 0.00086 3.07622 D42 0.98515 -0.00006 -0.00135 0.00187 0.00052 0.98566 D43 -3.13676 0.00012 -0.00090 0.00145 0.00055 -3.13621 D44 1.05236 0.00012 -0.00095 0.00140 0.00046 1.05282 D45 -1.03785 0.00008 -0.00103 0.00114 0.00011 -1.03774 D46 -1.53021 -0.00045 -0.01062 0.00561 -0.00501 -1.53521 D47 0.61491 -0.00002 -0.00879 0.00668 -0.00211 0.61280 D48 2.65828 -0.00011 -0.00918 0.00655 -0.00263 2.65565 D49 1.50474 -0.00064 -0.01196 -0.01398 -0.02594 1.47880 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.041245 0.001800 NO RMS Displacement 0.010181 0.001200 NO Predicted change in Energy=-2.118643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.415007 -1.293614 -1.476298 2 6 0 2.559274 -0.897603 -0.472072 3 1 0 2.720237 -1.727042 0.216985 4 1 0 3.453286 -0.274716 -0.472088 5 6 0 1.347513 -0.062286 -0.046533 6 6 0 0.060575 -0.953739 -0.204795 7 1 0 0.297920 -1.868577 0.342935 8 1 0 -0.036143 -1.217327 -1.259132 9 6 0 -1.281075 -0.420820 0.295517 10 1 0 -1.211821 -0.109397 1.339458 11 6 0 -2.348063 -1.495529 0.153109 12 1 0 -2.067866 -2.388310 0.711177 13 1 0 -2.475769 -1.770310 -0.894438 14 1 0 -3.299420 -1.128611 0.531977 15 6 0 1.498142 0.444687 1.392437 16 1 0 1.529654 -0.395970 2.086188 17 1 0 0.676732 1.101414 1.668368 18 1 0 2.432123 0.997899 1.487142 19 8 0 1.141532 0.965645 -0.924580 20 8 0 -1.757315 0.683468 -0.460812 21 8 0 -1.242376 1.893252 0.074569 22 1 0 -0.376752 1.944409 -0.363976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089086 0.000000 3 H 1.774326 1.090265 0.000000 4 H 1.767658 1.089608 1.766758 0.000000 5 C 2.167934 1.532058 2.173757 2.158820 0.000000 6 C 2.697329 2.513580 2.801731 3.470303 1.573513 7 H 2.849956 2.592441 2.429714 3.627808 2.125092 8 H 2.461933 2.730911 3.168021 3.699198 2.172330 9 C 4.190719 3.945225 4.209855 4.798411 2.674887 10 H 4.741807 4.257237 4.397476 5.007220 2.910907 11 C 5.038112 4.983003 5.073987 5.961284 3.968794 12 H 5.106815 5.003270 4.858747 6.029139 4.201109 13 H 4.948282 5.127540 5.313719 6.129346 4.272444 14 H 6.059296 5.948594 6.057524 6.880139 4.802677 15 C 3.477351 2.530639 2.755287 2.795815 1.533084 16 H 3.779010 2.802935 2.585181 3.203098 2.166338 17 H 4.318180 3.481596 3.779231 3.766237 2.178309 18 H 3.746104 2.729031 3.020200 2.549687 2.156973 19 O 2.651487 2.384628 3.323558 2.662227 1.367493 20 O 4.727403 4.597048 5.130150 5.297981 3.219897 21 O 5.092912 4.747655 5.369274 5.200784 3.247510 22 H 4.417688 4.087660 4.838223 4.427798 2.664711 6 7 8 9 10 6 C 0.000000 7 H 1.092369 0.000000 8 H 1.091081 1.761348 0.000000 9 C 1.527855 2.142773 2.145044 0.000000 10 H 2.171779 2.523309 3.059803 1.091601 0.000000 11 C 2.494628 2.678885 2.723380 1.521099 2.149379 12 H 2.725300 2.450034 3.062877 2.159358 2.514158 13 H 2.752351 3.038767 2.527957 2.159724 3.057202 14 H 3.444268 3.677518 3.723562 2.151881 2.459449 15 C 2.563854 2.809480 3.485275 3.110689 2.766535 16 H 2.778111 2.593197 3.783849 3.332764 2.855769 17 H 2.848164 3.274311 3.801973 2.834594 2.267350 18 H 3.506534 3.752428 4.305994 4.149768 3.811331 19 O 2.317453 3.217311 2.502840 3.046301 3.438001 20 O 2.459820 3.373861 2.685660 1.420666 2.041365 21 O 3.143419 4.073805 3.592973 2.324918 2.368856 22 H 2.935278 3.936213 3.303618 2.616685 2.795916 11 12 13 14 15 11 C 0.000000 12 H 1.089499 0.000000 13 H 1.090490 1.768137 0.000000 14 H 1.087773 1.770785 1.767721 0.000000 15 C 4.482596 4.605040 5.091953 5.121743 0.000000 16 H 4.470180 4.336152 5.178451 5.125649 1.090407 17 H 4.264915 4.541717 4.975242 4.698316 1.087264 18 H 5.554008 5.684930 6.117378 6.187485 1.089648 19 O 4.404096 4.921884 4.535551 5.121475 2.401486 20 O 2.339639 3.302396 2.593306 2.578245 3.753605 21 O 3.565466 4.406639 3.985213 3.684061 3.368317 22 H 3.998327 4.773706 4.299582 4.334532 2.974792 16 17 18 19 20 16 H 0.000000 17 H 1.773191 0.000000 18 H 1.765270 1.767755 0.000000 19 O 3.327064 2.637774 2.735520 0.000000 20 O 4.296110 3.260778 4.630851 2.949240 0.000000 21 O 4.119623 2.617284 4.037197 2.746228 1.419638 22 H 3.887809 2.439445 3.494610 1.891412 1.872245 21 22 21 O 0.000000 22 H 0.971722 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 1 0 2.425881 -1.295534 -1.452542 2 6 0 2.561607 -0.894001 -0.449318 3 1 0 2.718671 -1.719521 0.245321 4 1 0 3.454480 -0.269493 -0.445647 5 6 0 1.345078 -0.058676 -0.037626 6 6 0 0.061005 -0.953292 -0.201217 7 1 0 0.295703 -1.864812 0.353147 8 1 0 -0.027020 -1.222580 -1.254875 9 6 0 -1.285454 -0.420206 0.285824 10 1 0 -1.224897 -0.103188 1.328621 11 6 0 -2.349381 -1.497590 0.140763 12 1 0 -2.071952 -2.386920 0.705682 13 1 0 -2.468426 -1.778092 -0.906288 14 1 0 -3.304316 -1.130426 0.510277 15 6 0 1.483579 0.456108 1.399789 16 1 0 1.511179 -0.380841 2.098173 17 1 0 0.658873 1.112773 1.665858 18 1 0 2.415805 1.011512 1.498854 19 8 0 1.144116 0.964260 -0.922642 20 8 0 -1.757750 0.679232 -0.479986 21 8 0 -1.249159 1.892743 0.053022 22 1 0 -0.380235 1.943179 -0.379031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3055540 1.1823141 0.9665218 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 511.2602922444 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 = 511.2453369476 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.25D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003917 -0.000642 -0.001681 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.015786799 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000021922 0.000012521 -0.000004928 2 6 -0.000058905 0.000073567 0.000069216 3 1 -0.000026588 0.000014151 0.000000130 4 1 -0.000002162 0.000031216 -0.000006412 5 6 0.000301523 -0.000150053 0.000014565 6 6 -0.000191529 -0.000031288 -0.000018948 7 1 0.000013207 0.000055093 0.000017750 8 1 0.000003390 0.000021260 0.000022398 9 6 0.000036167 -0.000043300 0.000092744 10 1 -0.000051590 -0.000020018 -0.000071499 11 6 0.000039662 -0.000073019 -0.000089982 12 1 -0.000010977 -0.000014636 0.000025275 13 1 0.000011398 0.000011583 0.000015907 14 1 0.000019781 0.000039148 -0.000004657 15 6 -0.000027752 0.000081072 -0.000047152 16 1 -0.000022671 -0.000031599 -0.000077763 17 1 0.000053351 0.000030383 -0.000008733 18 1 0.000001828 -0.000005040 -0.000034575 19 8 -0.000107494 -0.000094391 0.000098029 20 8 -0.000389112 -0.000638690 -0.000279298 21 8 0.000184585 0.000492828 0.000277281 22 1 0.000245809 0.000239211 0.000010654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638690 RMS 0.000144181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000887492 RMS 0.000111281 Search for a local minimum. Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 8 9 10 DE= -1.70D-05 DEPred=-2.12D-05 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 8.4090D-02 1.4843D-01 Trust test= 8.04D-01 RLast= 4.95D-02 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00233 0.00330 0.00363 0.00874 Eigenvalues --- 0.01894 0.03330 0.04400 0.04482 0.04676 Eigenvalues --- 0.04888 0.05420 0.05483 0.05600 0.05618 Eigenvalues --- 0.05626 0.05650 0.05925 0.06126 0.07523 Eigenvalues --- 0.08571 0.09314 0.13591 0.15588 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16075 0.16169 0.16459 0.18002 0.18238 Eigenvalues --- 0.20633 0.20700 0.24818 0.27970 0.28204 Eigenvalues --- 0.28866 0.29750 0.30765 0.33905 0.34096 Eigenvalues --- 0.34115 0.34133 0.34156 0.34161 0.34175 Eigenvalues --- 0.34233 0.34269 0.34342 0.34520 0.35726 Eigenvalues --- 0.40751 0.43280 0.49614 0.50415 0.58497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.41317024D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.57681 0.18000 0.14763 0.09556 Iteration 1 RMS(Cart)= 0.00408097 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 0.00000 -0.00027 0.00030 0.00003 2.05811 R2 2.06030 -0.00001 -0.00025 0.00025 -0.00001 2.06030 R3 2.05906 0.00002 -0.00021 0.00027 0.00006 2.05912 R4 2.89517 -0.00017 -0.00070 0.00015 -0.00055 2.89462 R5 2.97351 0.00005 -0.00028 0.00038 0.00009 2.97360 R6 2.89711 -0.00013 -0.00073 0.00029 -0.00044 2.89667 R7 2.58419 -0.00012 0.00004 -0.00005 -0.00001 2.58418 R8 2.06428 -0.00003 -0.00023 0.00020 -0.00004 2.06424 R9 2.06184 -0.00003 -0.00033 0.00029 -0.00004 2.06180 R10 2.88723 -0.00008 -0.00089 0.00054 -0.00035 2.88688 R11 2.06283 -0.00008 -0.00061 0.00046 -0.00015 2.06268 R12 2.87446 -0.00001 -0.00017 0.00000 -0.00016 2.87430 R13 2.68467 0.00005 0.00056 -0.00026 0.00030 2.68497 R14 2.05885 0.00002 -0.00017 0.00025 0.00008 2.05893 R15 2.06073 -0.00002 -0.00030 0.00027 -0.00002 2.06071 R16 2.05559 -0.00001 -0.00026 0.00028 0.00002 2.05561 R17 2.06057 -0.00003 -0.00027 0.00024 -0.00003 2.06054 R18 2.05463 -0.00002 -0.00024 0.00024 -0.00001 2.05463 R19 2.05914 0.00000 -0.00023 0.00027 0.00004 2.05917 R20 2.68273 0.00089 0.00171 0.00029 0.00200 2.68473 R21 1.83629 0.00023 -0.00017 0.00063 0.00046 1.83675 A1 1.90254 0.00003 0.00013 0.00002 0.00015 1.90269 A2 1.89288 0.00002 0.00006 0.00003 0.00009 1.89296 A3 1.92794 -0.00003 -0.00030 0.00012 -0.00018 1.92775 A4 1.88997 0.00003 0.00004 0.00018 0.00023 1.89019 A5 1.93480 -0.00002 -0.00003 -0.00011 -0.00013 1.93466 A6 1.91482 -0.00002 0.00011 -0.00025 -0.00013 1.91468 A7 1.88605 0.00001 0.00004 0.00016 0.00020 1.88626 A8 1.94260 -0.00007 0.00026 -0.00013 0.00013 1.94273 A9 1.92904 0.00006 -0.00031 0.00037 0.00006 1.92910 A10 1.94133 0.00012 0.00031 0.00017 0.00048 1.94181 A11 1.81119 -0.00010 0.00006 -0.00063 -0.00057 1.81062 A12 1.94861 -0.00002 -0.00036 0.00005 -0.00032 1.94830 A13 1.81969 -0.00001 0.00002 0.00004 0.00007 1.81975 A14 1.88237 -0.00009 -0.00028 -0.00025 -0.00054 1.88183 A15 2.08020 0.00013 -0.00010 0.00020 0.00011 2.08030 A16 1.87703 0.00003 0.00027 0.00003 0.00030 1.87732 A17 1.89517 -0.00003 0.00015 0.00010 0.00026 1.89543 A18 1.89954 -0.00003 -0.00002 -0.00012 -0.00014 1.89940 A19 1.93581 0.00008 0.00037 0.00029 0.00066 1.93647 A20 1.91651 -0.00011 0.00014 -0.00053 -0.00039 1.91612 A21 1.97269 0.00000 -0.00053 0.00045 -0.00008 1.97260 A22 1.91304 0.00002 0.00001 0.00018 0.00019 1.91324 A23 1.88456 -0.00006 -0.00058 0.00045 -0.00014 1.88442 A24 1.83818 0.00007 0.00060 -0.00087 -0.00027 1.83790 A25 1.92902 0.00003 0.00020 -0.00019 0.00001 1.92902 A26 1.92849 -0.00001 -0.00027 0.00029 0.00002 1.92851 A27 1.92044 -0.00007 -0.00019 -0.00022 -0.00041 1.92002 A28 1.89198 0.00001 0.00004 0.00016 0.00019 1.89217 A29 1.89962 0.00002 0.00008 0.00002 0.00010 1.89972 A30 1.89352 0.00003 0.00015 -0.00004 0.00011 1.89363 A31 1.92311 -0.00011 -0.00023 -0.00024 -0.00047 1.92263 A32 1.94305 0.00005 -0.00001 0.00016 0.00015 1.94320 A33 1.91100 -0.00004 -0.00003 -0.00021 -0.00024 1.91076 A34 1.90291 0.00005 0.00030 0.00001 0.00031 1.90322 A35 1.88741 0.00007 0.00006 0.00017 0.00023 1.88764 A36 1.89530 -0.00001 -0.00009 0.00012 0.00004 1.89534 A37 1.91775 -0.00004 -0.00015 -0.00058 -0.00073 1.91702 A38 1.76989 0.00047 -0.00015 0.00069 0.00054 1.77044 D1 0.95364 -0.00006 0.00140 -0.00173 -0.00033 0.95331 D2 3.09011 0.00005 0.00198 -0.00150 0.00048 3.09059 D3 -1.01726 0.00002 0.00147 -0.00126 0.00021 -1.01705 D4 -1.15718 -0.00006 0.00147 -0.00178 -0.00031 -1.15750 D5 0.97929 0.00005 0.00205 -0.00154 0.00050 0.97979 D6 -3.12808 0.00002 0.00153 -0.00130 0.00023 -3.12785 D7 3.03948 -0.00007 0.00136 -0.00178 -0.00042 3.03905 D8 -1.10724 0.00004 0.00194 -0.00155 0.00039 -1.10685 D9 1.06858 0.00001 0.00143 -0.00131 0.00012 1.06870 D10 0.90993 -0.00002 0.00345 0.00016 0.00360 0.91353 D11 -1.08183 -0.00001 0.00325 0.00022 0.00347 -1.07837 D12 3.02598 0.00001 0.00361 0.00045 0.00406 3.03004 D13 -1.22732 -0.00002 0.00290 0.00010 0.00301 -1.22432 D14 3.06410 -0.00002 0.00271 0.00016 0.00287 3.06697 D15 0.88873 0.00001 0.00306 0.00040 0.00346 0.89220 D16 2.95835 0.00001 0.00314 0.00034 0.00348 2.96183 D17 0.96659 0.00001 0.00294 0.00040 0.00334 0.96993 D18 -1.20878 0.00004 0.00330 0.00064 0.00393 -1.20484 D19 -1.10615 -0.00002 -0.00013 -0.00278 -0.00291 -1.10906 D20 3.06351 -0.00003 -0.00035 -0.00273 -0.00308 3.06043 D21 0.96761 -0.00003 -0.00021 -0.00285 -0.00306 0.96455 D22 0.99810 0.00004 0.00031 -0.00255 -0.00224 0.99586 D23 -1.11542 0.00002 0.00009 -0.00250 -0.00241 -1.11783 D24 3.07186 0.00002 0.00023 -0.00262 -0.00239 3.06947 D25 3.01226 -0.00003 0.00036 -0.00320 -0.00284 3.00941 D26 0.89874 -0.00005 0.00014 -0.00315 -0.00302 0.89572 D27 -1.19717 -0.00004 0.00027 -0.00327 -0.00300 -1.20016 D28 -0.93575 -0.00007 -0.00424 -0.00193 -0.00617 -0.94193 D29 -3.05282 -0.00007 -0.00459 -0.00200 -0.00659 -3.05941 D30 1.18358 -0.00008 -0.00510 -0.00083 -0.00593 1.17764 D31 1.14197 -0.00002 -0.00415 -0.00165 -0.00580 1.13617 D32 -0.97510 -0.00002 -0.00450 -0.00172 -0.00621 -0.98131 D33 -3.02188 -0.00004 -0.00501 -0.00055 -0.00556 -3.02744 D34 -3.10281 -0.00002 -0.00375 -0.00163 -0.00538 -3.10819 D35 1.06331 -0.00002 -0.00410 -0.00170 -0.00580 1.05751 D36 -0.98348 -0.00003 -0.00461 -0.00053 -0.00514 -0.98862 D37 1.01788 0.00003 -0.00049 0.00220 0.00172 1.01959 D38 -1.07628 0.00001 -0.00048 0.00195 0.00146 -1.07482 D39 3.11635 0.00003 -0.00038 0.00196 0.00158 3.11793 D40 -1.11281 0.00000 -0.00105 0.00207 0.00102 -1.11179 D41 3.07622 -0.00002 -0.00105 0.00181 0.00077 3.07699 D42 0.98566 -0.00001 -0.00094 0.00183 0.00088 0.98655 D43 -3.13621 0.00002 -0.00069 0.00192 0.00124 -3.13498 D44 1.05282 0.00000 -0.00069 0.00167 0.00098 1.05380 D45 -1.03774 0.00001 -0.00058 0.00168 0.00110 -1.03664 D46 -1.53521 -0.00010 -0.00326 0.00062 -0.00263 -1.53785 D47 0.61280 -0.00004 -0.00356 0.00160 -0.00195 0.61085 D48 2.65565 -0.00001 -0.00352 0.00159 -0.00193 2.65372 D49 1.47880 0.00002 0.00561 0.00004 0.00565 1.48444 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.014146 0.001800 NO RMS Displacement 0.004082 0.001200 NO Predicted change in Energy=-3.183923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.412745 -1.294711 -1.476508 2 6 0 2.558721 -0.897214 -0.473098 3 1 0 2.722122 -1.725457 0.216819 4 1 0 3.451803 -0.272943 -0.475858 5 6 0 1.346922 -0.063143 -0.046272 6 6 0 0.060616 -0.956209 -0.201024 7 1 0 0.298516 -1.868645 0.350421 8 1 0 -0.035400 -1.223732 -1.254411 9 6 0 -1.281489 -0.422204 0.296337 10 1 0 -1.215214 -0.111737 1.340672 11 6 0 -2.349085 -1.495571 0.149373 12 1 0 -2.072181 -2.388847 0.708371 13 1 0 -2.473075 -1.769781 -0.898758 14 1 0 -3.301320 -1.127286 0.524719 15 6 0 1.499938 0.446582 1.391225 16 1 0 1.531290 -0.392975 2.086290 17 1 0 0.679803 1.105004 1.666899 18 1 0 2.434829 0.998725 1.483380 19 8 0 1.137488 0.963167 -0.925392 20 8 0 -1.754547 0.683339 -0.460451 21 8 0 -1.241422 1.892715 0.080373 22 1 0 -0.375665 1.947845 -0.357968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089103 0.000000 3 H 1.774433 1.090262 0.000000 4 H 1.767754 1.089641 1.766927 0.000000 5 C 2.167559 1.531767 2.173402 2.158491 0.000000 6 C 2.697027 2.513570 2.801776 3.470236 1.573563 7 H 2.852549 2.594299 2.431506 3.629356 2.125172 8 H 2.459223 2.728832 3.165466 3.697395 2.171954 9 C 4.189464 3.945234 4.211138 4.798188 2.674855 10 H 4.743208 4.260202 4.401108 5.010671 2.913850 11 C 5.035758 4.983178 5.076863 5.961211 3.968702 12 H 5.107385 5.006604 4.864879 6.032731 4.203409 13 H 4.942744 5.124600 5.313807 6.125647 4.269863 14 H 6.056688 5.948836 6.060896 6.880096 4.802560 15 C 3.476954 2.530318 2.755125 2.795262 1.532850 16 H 3.779367 2.803629 2.586215 3.204275 2.165779 17 H 4.317723 3.481207 3.779591 3.764855 2.178204 18 H 3.744500 2.727223 3.017927 2.547546 2.156605 19 O 2.651042 2.384427 3.323313 2.661973 1.367490 20 O 4.723492 4.593755 5.128504 5.293467 3.216814 21 O 5.092789 4.746696 5.368376 5.198637 3.246682 22 H 4.420468 4.088795 4.839402 4.426659 2.666184 6 7 8 9 10 6 C 0.000000 7 H 1.092350 0.000000 8 H 1.091060 1.761505 0.000000 9 C 1.527669 2.142786 2.144762 0.000000 10 H 2.172028 2.521647 3.059895 1.091521 0.000000 11 C 2.494063 2.681305 2.719861 1.521012 2.149385 12 H 2.725485 2.453353 3.059164 2.159317 2.513847 13 H 2.751058 3.041700 2.523276 2.159651 3.057184 14 H 3.443629 3.679512 3.720328 2.151515 2.459463 15 C 2.564123 2.808374 3.485198 3.112861 2.772423 16 H 2.777034 2.590478 3.782190 3.334143 2.859778 17 H 2.849760 3.274307 3.803759 2.838569 2.275516 18 H 3.506548 3.750900 4.305445 4.152004 3.817894 19 O 2.316974 3.217256 2.503287 3.043571 3.438848 20 O 2.459723 3.374197 2.687519 1.420823 2.041340 21 O 3.144973 4.073348 3.598386 2.325317 2.367883 22 H 2.940834 3.939789 3.313351 2.620261 2.798589 11 12 13 14 15 11 C 0.000000 12 H 1.089539 0.000000 13 H 1.090478 1.768282 0.000000 14 H 1.087782 1.770889 1.767789 0.000000 15 C 4.486551 4.611505 5.093243 5.126399 0.000000 16 H 4.474895 4.343635 5.180835 5.131456 1.090392 17 H 4.270837 4.549636 4.978718 4.705001 1.087261 18 H 5.557601 5.691171 6.117740 6.192121 1.089668 19 O 4.399626 4.920076 4.528342 5.116232 2.401029 20 O 2.339447 3.302327 2.593491 2.577097 3.751857 21 O 3.565412 4.406394 3.986169 3.682530 3.365217 22 H 4.001112 4.777252 4.302595 4.335323 2.971759 16 17 18 19 20 16 H 0.000000 17 H 1.773376 0.000000 18 H 1.765421 1.767793 0.000000 19 O 3.326324 2.636203 2.736155 0.000000 20 O 4.294306 3.260289 4.629128 2.942506 0.000000 21 O 4.115339 2.613171 4.035155 2.744965 1.420696 22 H 3.884626 2.434026 3.491457 1.892404 1.873711 21 22 21 O 0.000000 22 H 0.971965 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 1 0 2.423061 -1.301651 -1.449371 2 6 0 2.560724 -0.895666 -0.448187 3 1 0 2.719873 -1.717945 0.249809 4 1 0 3.452968 -0.270193 -0.449202 5 6 0 1.344543 -0.059786 -0.037677 6 6 0 0.060665 -0.955895 -0.194983 7 1 0 0.295497 -1.863407 0.365824 8 1 0 -0.026824 -1.232255 -1.246831 9 6 0 -1.285965 -0.419669 0.287533 10 1 0 -1.228204 -0.100483 1.329743 11 6 0 -2.350960 -1.495704 0.141201 12 1 0 -2.077209 -2.383939 0.709704 13 1 0 -2.466454 -1.778745 -0.905552 14 1 0 -3.306566 -1.125657 0.506101 15 6 0 1.485729 0.462024 1.396690 16 1 0 1.512809 -0.371712 2.098906 17 1 0 0.662605 1.121558 1.660546 18 1 0 2.419142 1.016215 1.491506 19 8 0 1.140565 0.958926 -0.926861 20 8 0 -1.754613 0.678916 -0.482024 21 8 0 -1.247308 1.893438 0.052723 22 1 0 -0.378253 1.946150 -0.379343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3058084 1.1830159 0.9669377 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 511.3048876145 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 = 511.2899327931 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.25D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r04-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001306 -0.000165 0.000234 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.015789521 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000008173 0.000002702 0.000010995 2 6 -0.000006657 0.000004213 -0.000004157 3 1 -0.000009551 0.000010880 -0.000004559 4 1 -0.000011582 -0.000003556 -0.000000411 5 6 0.000046612 0.000060327 -0.000010497 6 6 -0.000028935 -0.000005109 -0.000014296 7 1 -0.000008818 0.000010176 0.000007948 8 1 0.000000445 0.000011260 0.000017667 9 6 -0.000020652 0.000026774 -0.000055222 10 1 0.000014826 -0.000002743 -0.000031026 11 6 -0.000014135 -0.000090316 0.000003470 12 1 -0.000018095 -0.000006994 -0.000002708 13 1 0.000005410 0.000007278 0.000019878 14 1 0.000007795 -0.000002625 -0.000002064 15 6 0.000006116 -0.000015735 0.000018125 16 1 -0.000002017 0.000009432 -0.000000754 17 1 0.000000119 -0.000021754 0.000002651 18 1 -0.000009688 -0.000006383 0.000000043 19 8 0.000017225 -0.000045226 -0.000010080 20 8 0.000013363 -0.000067389 0.000037163 21 8 0.000038563 0.000151113 0.000007707 22 1 -0.000028518 -0.000026329 0.000010126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151113 RMS 0.000029865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123054 RMS 0.000023176 Search for a local minimum. Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 8 9 10 11 DE= -2.72D-06 DEPred=-3.18D-06 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.4142D-01 7.0876D-02 Trust test= 8.55D-01 RLast= 2.36D-02 DXMaxT set to 8.41D-02 ITU= 1 1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00234 0.00328 0.00399 0.00864 Eigenvalues --- 0.01926 0.03346 0.04389 0.04497 0.04748 Eigenvalues --- 0.05014 0.05455 0.05486 0.05593 0.05623 Eigenvalues --- 0.05630 0.05654 0.05988 0.06102 0.07572 Eigenvalues --- 0.08563 0.09324 0.13591 0.15569 0.15891 Eigenvalues --- 0.15995 0.16000 0.16000 0.16004 0.16015 Eigenvalues --- 0.16089 0.16169 0.16734 0.17960 0.18523 Eigenvalues --- 0.20511 0.20724 0.24869 0.27715 0.28160 Eigenvalues --- 0.28461 0.30721 0.30842 0.33922 0.34103 Eigenvalues --- 0.34118 0.34128 0.34158 0.34161 0.34182 Eigenvalues --- 0.34246 0.34279 0.34359 0.34528 0.35821 Eigenvalues --- 0.39142 0.43150 0.49981 0.50424 0.57665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.20955851D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78747 0.12652 0.03426 0.03119 0.02057 Iteration 1 RMS(Cart)= 0.00059438 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 -0.00001 -0.00006 0.00003 -0.00003 2.05808 R2 2.06030 -0.00001 -0.00005 0.00002 -0.00003 2.06026 R3 2.05912 -0.00001 -0.00006 0.00003 -0.00003 2.05910 R4 2.89462 -0.00002 -0.00003 -0.00008 -0.00011 2.89451 R5 2.97360 0.00003 -0.00008 0.00016 0.00008 2.97368 R6 2.89667 0.00001 -0.00006 0.00003 -0.00003 2.89664 R7 2.58418 -0.00003 0.00001 -0.00007 -0.00005 2.58413 R8 2.06424 -0.00001 -0.00004 0.00002 -0.00002 2.06422 R9 2.06180 -0.00002 -0.00006 0.00001 -0.00005 2.06175 R10 2.88688 -0.00001 -0.00011 0.00004 -0.00007 2.88681 R11 2.06268 -0.00003 -0.00010 0.00001 -0.00008 2.06259 R12 2.87430 0.00008 0.00000 0.00020 0.00019 2.87449 R13 2.68497 0.00001 0.00006 -0.00003 0.00003 2.68499 R14 2.05893 0.00000 -0.00005 0.00005 0.00000 2.05893 R15 2.06071 -0.00002 -0.00006 0.00000 -0.00006 2.06065 R16 2.05561 -0.00001 -0.00006 0.00004 -0.00002 2.05559 R17 2.06054 -0.00001 -0.00005 0.00002 -0.00003 2.06052 R18 2.05463 -0.00001 -0.00005 0.00002 -0.00003 2.05459 R19 2.05917 -0.00001 -0.00006 0.00003 -0.00003 2.05915 R20 2.68473 0.00012 -0.00006 0.00044 0.00038 2.68511 R21 1.83675 -0.00003 -0.00013 0.00011 -0.00002 1.83673 A1 1.90269 0.00000 0.00000 0.00002 0.00001 1.90270 A2 1.89296 0.00000 -0.00001 0.00001 0.00000 1.89297 A3 1.92775 0.00001 -0.00003 0.00008 0.00005 1.92781 A4 1.89019 0.00001 -0.00004 0.00008 0.00004 1.89023 A5 1.93466 -0.00001 0.00002 -0.00010 -0.00008 1.93458 A6 1.91468 0.00000 0.00005 -0.00008 -0.00003 1.91465 A7 1.88626 0.00002 -0.00004 0.00005 0.00002 1.88627 A8 1.94273 0.00000 0.00003 -0.00005 -0.00003 1.94270 A9 1.92910 -0.00002 -0.00008 0.00005 -0.00003 1.92908 A10 1.94181 -0.00003 -0.00004 -0.00009 -0.00013 1.94168 A11 1.81062 0.00000 0.00014 -0.00018 -0.00005 1.81057 A12 1.94830 0.00003 -0.00001 0.00021 0.00020 1.94850 A13 1.81975 -0.00001 -0.00001 -0.00010 -0.00011 1.81964 A14 1.88183 -0.00001 0.00005 0.00001 0.00006 1.88190 A15 2.08030 0.00004 -0.00004 0.00012 0.00007 2.08038 A16 1.87732 0.00001 0.00000 0.00009 0.00009 1.87741 A17 1.89543 -0.00002 -0.00002 -0.00016 -0.00018 1.89525 A18 1.89940 -0.00001 0.00003 0.00004 0.00007 1.89947 A19 1.93647 0.00000 -0.00006 -0.00012 -0.00018 1.93629 A20 1.91612 -0.00004 0.00011 -0.00020 -0.00010 1.91603 A21 1.97260 0.00002 -0.00009 0.00019 0.00010 1.97270 A22 1.91324 0.00001 -0.00004 0.00005 0.00001 1.91324 A23 1.88442 -0.00002 -0.00009 -0.00003 -0.00012 1.88430 A24 1.83790 0.00004 0.00017 0.00014 0.00031 1.83821 A25 1.92902 0.00003 0.00004 0.00013 0.00017 1.92919 A26 1.92851 -0.00001 -0.00006 0.00001 -0.00005 1.92846 A27 1.92002 -0.00001 0.00005 -0.00012 -0.00008 1.91995 A28 1.89217 -0.00001 -0.00003 0.00003 0.00000 1.89217 A29 1.89972 -0.00001 0.00000 -0.00004 -0.00004 1.89968 A30 1.89363 0.00000 0.00001 -0.00002 -0.00001 1.89363 A31 1.92263 0.00001 0.00005 -0.00008 -0.00003 1.92261 A32 1.94320 0.00000 -0.00004 0.00003 -0.00001 1.94319 A33 1.91076 0.00000 0.00004 -0.00003 0.00001 1.91078 A34 1.90322 -0.00001 0.00000 -0.00006 -0.00006 1.90316 A35 1.88764 0.00000 -0.00004 0.00005 0.00002 1.88765 A36 1.89534 0.00001 -0.00002 0.00009 0.00006 1.89540 A37 1.91702 0.00012 0.00011 0.00021 0.00032 1.91734 A38 1.77044 -0.00004 -0.00017 0.00001 -0.00016 1.77028 D1 0.95331 0.00001 0.00037 -0.00029 0.00007 0.95338 D2 3.09059 -0.00002 0.00031 -0.00041 -0.00009 3.09050 D3 -1.01705 0.00001 0.00027 -0.00013 0.00013 -1.01691 D4 -1.15750 0.00001 0.00038 -0.00030 0.00007 -1.15742 D5 0.97979 -0.00002 0.00032 -0.00042 -0.00009 0.97970 D6 -3.12785 0.00001 0.00028 -0.00014 0.00013 -3.12772 D7 3.03905 0.00001 0.00038 -0.00028 0.00009 3.03915 D8 -1.10685 -0.00001 0.00032 -0.00040 -0.00007 -1.10692 D9 1.06870 0.00001 0.00028 -0.00012 0.00015 1.06885 D10 0.91353 0.00000 -0.00001 -0.00032 -0.00034 0.91319 D11 -1.07837 0.00000 -0.00002 -0.00038 -0.00041 -1.07878 D12 3.03004 -0.00001 -0.00008 -0.00054 -0.00062 3.02943 D13 -1.22432 0.00001 0.00000 -0.00023 -0.00023 -1.22455 D14 3.06697 0.00001 -0.00001 -0.00029 -0.00030 3.06667 D15 0.89220 0.00000 -0.00007 -0.00045 -0.00051 0.89168 D16 2.96183 -0.00001 -0.00005 -0.00033 -0.00038 2.96145 D17 0.96993 -0.00001 -0.00007 -0.00039 -0.00045 0.96948 D18 -1.20484 -0.00002 -0.00012 -0.00054 -0.00066 -1.20551 D19 -1.10906 0.00000 0.00060 0.00027 0.00087 -1.10819 D20 3.06043 0.00001 0.00059 0.00037 0.00097 3.06140 D21 0.96455 0.00000 0.00062 0.00027 0.00088 0.96543 D22 0.99586 0.00000 0.00055 0.00023 0.00078 0.99664 D23 -1.11783 0.00001 0.00054 0.00034 0.00088 -1.11695 D24 3.06947 0.00000 0.00056 0.00023 0.00080 3.07027 D25 3.00941 0.00000 0.00069 0.00008 0.00077 3.01018 D26 0.89572 0.00001 0.00068 0.00019 0.00087 0.89659 D27 -1.20016 0.00000 0.00071 0.00008 0.00078 -1.19938 D28 -0.94193 0.00001 0.00046 0.00042 0.00088 -0.94105 D29 -3.05941 0.00003 0.00047 0.00058 0.00105 -3.05836 D30 1.17764 0.00000 0.00024 0.00042 0.00066 1.17830 D31 1.13617 0.00000 0.00039 0.00024 0.00063 1.13680 D32 -0.98131 0.00002 0.00041 0.00040 0.00080 -0.98051 D33 -3.02744 -0.00001 0.00017 0.00024 0.00041 -3.02703 D34 -3.10819 0.00000 0.00039 0.00028 0.00067 -3.10752 D35 1.05751 0.00001 0.00040 0.00044 0.00084 1.05835 D36 -0.98862 -0.00002 0.00017 0.00028 0.00045 -0.98817 D37 1.01959 -0.00001 -0.00046 0.00063 0.00016 1.01976 D38 -1.07482 -0.00002 -0.00041 0.00049 0.00008 -1.07474 D39 3.11793 -0.00001 -0.00041 0.00058 0.00017 3.11809 D40 -1.11179 0.00001 -0.00044 0.00088 0.00045 -1.11134 D41 3.07699 0.00001 -0.00038 0.00075 0.00036 3.07735 D42 0.98655 0.00001 -0.00039 0.00084 0.00045 0.98700 D43 -3.13498 0.00001 -0.00041 0.00083 0.00042 -3.13456 D44 1.05380 0.00000 -0.00035 0.00069 0.00034 1.05414 D45 -1.03664 0.00001 -0.00036 0.00078 0.00042 -1.03622 D46 -1.53785 0.00000 -0.00016 0.00074 0.00058 -1.53726 D47 0.61085 -0.00001 -0.00035 0.00068 0.00033 0.61118 D48 2.65372 0.00002 -0.00035 0.00079 0.00044 2.65416 D49 1.48444 -0.00002 -0.00010 -0.00120 -0.00130 1.48314 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-1.738174D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5318 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5736 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5329 -DE/DX = 0.0 ! ! R7 R(5,19) 1.3675 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5277 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(9,11) 1.521 -DE/DX = 0.0001 ! ! R13 R(9,20) 1.4208 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0905 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0873 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4207 -DE/DX = 0.0001 ! ! R21 R(21,22) 0.972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0161 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4588 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4522 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8481 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7032 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.0745 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.31 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.5293 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.2573 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.7407 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.6293 -DE/DX = 0.0 ! ! A13 A(5,6,7) 104.264 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8211 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.1926 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5627 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6001 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.8277 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.9515 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.7857 -DE/DX = 0.0 ! ! A21 A(6,9,20) 113.0218 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.6204 -DE/DX = 0.0 ! ! A23 A(10,9,20) 107.9695 -DE/DX = 0.0 ! ! A24 A(11,9,20) 105.304 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.5248 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4953 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.0093 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.4134 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8458 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4972 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.1588 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.3371 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.4786 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.0465 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.1536 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5949 -DE/DX = 0.0 ! ! A37 A(9,20,21) 109.8371 -DE/DX = 0.0001 ! ! A38 A(20,21,22) 101.4386 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.6205 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 177.0779 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.2725 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.3196 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 56.1378 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.2126 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.125 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -63.4176 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.2319 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 52.3415 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.7859 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 173.6087 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.1482 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 175.7245 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 51.1191 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 169.7003 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.5729 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -69.0325 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.5444 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.3499 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.2647 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.0587 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.047 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.8677 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 172.4266 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 51.321 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.7643 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -53.9684 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -175.2914 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 67.474 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 65.0979 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -56.225 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) -173.4597 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) -178.0862 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 60.5909 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -56.6438 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 58.4183 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -61.5825 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 178.644 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -63.7006 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 176.2985 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 56.525 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -179.6209 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 60.3783 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -59.3952 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -88.112 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 34.9989 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 152.0468 -DE/DX = 0.0 ! ! D49 D(9,20,21,22) 85.0524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.412745 -1.294711 -1.476508 2 6 0 2.558721 -0.897214 -0.473098 3 1 0 2.722122 -1.725457 0.216819 4 1 0 3.451803 -0.272943 -0.475858 5 6 0 1.346922 -0.063143 -0.046272 6 6 0 0.060616 -0.956209 -0.201024 7 1 0 0.298516 -1.868645 0.350421 8 1 0 -0.035400 -1.223732 -1.254411 9 6 0 -1.281489 -0.422204 0.296337 10 1 0 -1.215214 -0.111737 1.340672 11 6 0 -2.349085 -1.495571 0.149373 12 1 0 -2.072181 -2.388847 0.708371 13 1 0 -2.473075 -1.769781 -0.898758 14 1 0 -3.301320 -1.127286 0.524719 15 6 0 1.499938 0.446582 1.391225 16 1 0 1.531290 -0.392975 2.086290 17 1 0 0.679803 1.105004 1.666899 18 1 0 2.434829 0.998725 1.483380 19 8 0 1.137488 0.963167 -0.925392 20 8 0 -1.754547 0.683339 -0.460451 21 8 0 -1.241422 1.892715 0.080373 22 1 0 -0.375665 1.947845 -0.357968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089103 0.000000 3 H 1.774433 1.090262 0.000000 4 H 1.767754 1.089641 1.766927 0.000000 5 C 2.167559 1.531767 2.173402 2.158491 0.000000 6 C 2.697027 2.513570 2.801776 3.470236 1.573563 7 H 2.852549 2.594299 2.431506 3.629356 2.125172 8 H 2.459223 2.728832 3.165466 3.697395 2.171954 9 C 4.189464 3.945234 4.211138 4.798188 2.674855 10 H 4.743208 4.260202 4.401108 5.010671 2.913850 11 C 5.035758 4.983178 5.076863 5.961211 3.968702 12 H 5.107385 5.006604 4.864879 6.032731 4.203409 13 H 4.942744 5.124600 5.313807 6.125647 4.269863 14 H 6.056688 5.948836 6.060896 6.880096 4.802560 15 C 3.476954 2.530318 2.755125 2.795262 1.532850 16 H 3.779367 2.803629 2.586215 3.204275 2.165779 17 H 4.317723 3.481207 3.779591 3.764855 2.178204 18 H 3.744500 2.727223 3.017927 2.547546 2.156605 19 O 2.651042 2.384427 3.323313 2.661973 1.367490 20 O 4.723492 4.593755 5.128504 5.293467 3.216814 21 O 5.092789 4.746696 5.368376 5.198637 3.246682 22 H 4.420468 4.088795 4.839402 4.426659 2.666184 6 7 8 9 10 6 C 0.000000 7 H 1.092350 0.000000 8 H 1.091060 1.761505 0.000000 9 C 1.527669 2.142786 2.144762 0.000000 10 H 2.172028 2.521647 3.059895 1.091521 0.000000 11 C 2.494063 2.681305 2.719861 1.521012 2.149385 12 H 2.725485 2.453353 3.059164 2.159317 2.513847 13 H 2.751058 3.041700 2.523276 2.159651 3.057184 14 H 3.443629 3.679512 3.720328 2.151515 2.459463 15 C 2.564123 2.808374 3.485198 3.112861 2.772423 16 H 2.777034 2.590478 3.782190 3.334143 2.859778 17 H 2.849760 3.274307 3.803759 2.838569 2.275516 18 H 3.506548 3.750900 4.305445 4.152004 3.817894 19 O 2.316974 3.217256 2.503287 3.043571 3.438848 20 O 2.459723 3.374197 2.687519 1.420823 2.041340 21 O 3.144973 4.073348 3.598386 2.325317 2.367883 22 H 2.940834 3.939789 3.313351 2.620261 2.798589 11 12 13 14 15 11 C 0.000000 12 H 1.089539 0.000000 13 H 1.090478 1.768282 0.000000 14 H 1.087782 1.770889 1.767789 0.000000 15 C 4.486551 4.611505 5.093243 5.126399 0.000000 16 H 4.474895 4.343635 5.180835 5.131456 1.090392 17 H 4.270837 4.549636 4.978718 4.705001 1.087261 18 H 5.557601 5.691171 6.117740 6.192121 1.089668 19 O 4.399626 4.920076 4.528342 5.116232 2.401029 20 O 2.339447 3.302327 2.593491 2.577097 3.751857 21 O 3.565412 4.406394 3.986169 3.682530 3.365217 22 H 4.001112 4.777252 4.302595 4.335323 2.971759 16 17 18 19 20 16 H 0.000000 17 H 1.773376 0.000000 18 H 1.765421 1.767793 0.000000 19 O 3.326324 2.636203 2.736155 0.000000 20 O 4.294306 3.260289 4.629128 2.942506 0.000000 21 O 4.115339 2.613171 4.035155 2.744965 1.420696 22 H 3.884626 2.434026 3.491457 1.892404 1.873711 21 22 21 O 0.000000 22 H 0.971965 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 1 0 2.423061 -1.301651 -1.449371 2 6 0 2.560724 -0.895666 -0.448187 3 1 0 2.719873 -1.717945 0.249809 4 1 0 3.452968 -0.270193 -0.449202 5 6 0 1.344543 -0.059786 -0.037677 6 6 0 0.060665 -0.955895 -0.194983 7 1 0 0.295497 -1.863407 0.365824 8 1 0 -0.026824 -1.232255 -1.246831 9 6 0 -1.285965 -0.419669 0.287533 10 1 0 -1.228204 -0.100483 1.329743 11 6 0 -2.350960 -1.495704 0.141201 12 1 0 -2.077209 -2.383939 0.709704 13 1 0 -2.466454 -1.778745 -0.905552 14 1 0 -3.306566 -1.125657 0.506101 15 6 0 1.485729 0.462024 1.396690 16 1 0 1.512809 -0.371712 2.098906 17 1 0 0.662605 1.121558 1.660546 18 1 0 2.419142 1.016215 1.491506 19 8 0 1.140565 0.958926 -0.926861 20 8 0 -1.754613 0.678916 -0.482024 21 8 0 -1.247308 1.893438 0.052723 22 1 0 -0.378253 1.946150 -0.379343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3058084 1.1830159 0.9669377 ********************************************************************** 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 -- -19.30789 -19.30295 -19.28950 -10.36834 -10.34792 Alpha occ. eigenvalues -- -10.31398 -10.28927 -10.28829 -10.28522 -1.22502 Alpha occ. eigenvalues -- -1.15438 -1.00989 -0.90724 -0.86265 -0.80939 Alpha occ. eigenvalues -- -0.80248 -0.70396 -0.65611 -0.63210 -0.59016 Alpha occ. eigenvalues -- -0.57725 -0.57176 -0.53355 -0.52783 -0.52175 Alpha occ. eigenvalues -- -0.50614 -0.49242 -0.48267 -0.47415 -0.47106 Alpha occ. eigenvalues -- -0.46331 -0.45870 -0.43545 -0.39654 -0.38208 Alpha occ. eigenvalues -- -0.36735 -0.35259 Alpha virt. eigenvalues -- 0.02504 0.03315 0.03540 0.04280 0.05085 Alpha virt. eigenvalues -- 0.05330 0.05749 0.05984 0.06532 0.07547 Alpha virt. eigenvalues -- 0.07623 0.07997 0.09466 0.10240 0.10587 Alpha virt. eigenvalues -- 0.10837 0.10930 0.11636 0.12109 0.12190 Alpha virt. eigenvalues -- 0.12788 0.13326 0.13383 0.13918 0.14053 Alpha virt. eigenvalues -- 0.14519 0.14901 0.15193 0.15787 0.16360 Alpha virt. eigenvalues -- 0.16767 0.17811 0.17851 0.18105 0.19046 Alpha virt. eigenvalues -- 0.19612 0.20316 0.21045 0.21446 0.21893 Alpha virt. eigenvalues -- 0.22348 0.22765 0.23105 0.23928 0.24105 Alpha virt. eigenvalues -- 0.24549 0.25275 0.25888 0.26086 0.26356 Alpha virt. eigenvalues -- 0.26624 0.26952 0.27497 0.27876 0.28190 Alpha virt. eigenvalues -- 0.28759 0.29232 0.29920 0.30465 0.30540 Alpha virt. eigenvalues -- 0.31197 0.31924 0.32345 0.32789 0.33238 Alpha virt. eigenvalues -- 0.33845 0.34266 0.35139 0.35375 0.35985 Alpha virt. eigenvalues -- 0.36129 0.36983 0.37353 0.37553 0.38008 Alpha virt. eigenvalues -- 0.38907 0.39160 0.39354 0.39617 0.40164 Alpha virt. eigenvalues -- 0.40330 0.40998 0.41285 0.42063 0.42225 Alpha virt. eigenvalues -- 0.42674 0.42899 0.43355 0.43647 0.44020 Alpha virt. eigenvalues -- 0.44768 0.45105 0.45400 0.45643 0.46415 Alpha virt. eigenvalues -- 0.46744 0.47185 0.47559 0.47657 0.48124 Alpha virt. eigenvalues -- 0.48273 0.48906 0.49757 0.50326 0.50636 Alpha virt. eigenvalues -- 0.51151 0.52142 0.52531 0.52748 0.53093 Alpha virt. eigenvalues -- 0.53930 0.54615 0.55351 0.55854 0.56048 Alpha virt. eigenvalues -- 0.56778 0.57438 0.57721 0.57893 0.58855 Alpha virt. eigenvalues -- 0.59169 0.60086 0.60433 0.61218 0.61845 Alpha virt. eigenvalues -- 0.62340 0.63055 0.63504 0.63578 0.64329 Alpha virt. eigenvalues -- 0.64839 0.65591 0.66190 0.67166 0.68420 Alpha virt. eigenvalues -- 0.68712 0.68872 0.69860 0.70614 0.71161 Alpha virt. eigenvalues -- 0.71845 0.72172 0.73834 0.73885 0.74608 Alpha virt. eigenvalues -- 0.75230 0.75819 0.76764 0.77192 0.78044 Alpha virt. eigenvalues -- 0.78859 0.79611 0.79701 0.80496 0.81052 Alpha virt. eigenvalues -- 0.81722 0.81953 0.82308 0.83256 0.83577 Alpha virt. eigenvalues -- 0.83827 0.85107 0.85732 0.86324 0.86871 Alpha virt. eigenvalues -- 0.87398 0.87603 0.88568 0.89723 0.90187 Alpha virt. eigenvalues -- 0.90446 0.90863 0.91988 0.92387 0.92957 Alpha virt. eigenvalues -- 0.93158 0.93897 0.94022 0.94686 0.95687 Alpha virt. eigenvalues -- 0.96117 0.96479 0.96999 0.97978 0.98162 Alpha virt. eigenvalues -- 0.99003 0.99952 1.00237 1.00700 1.01473 Alpha virt. eigenvalues -- 1.02284 1.02421 1.03214 1.04340 1.04478 Alpha virt. eigenvalues -- 1.05347 1.05903 1.06767 1.07472 1.07594 Alpha virt. eigenvalues -- 1.08325 1.08734 1.09647 1.10972 1.11192 Alpha virt. eigenvalues -- 1.11427 1.12759 1.12891 1.13258 1.13591 Alpha virt. eigenvalues -- 1.14756 1.15140 1.15495 1.16434 1.16925 Alpha virt. eigenvalues -- 1.17919 1.18060 1.19088 1.19162 1.20199 Alpha virt. eigenvalues -- 1.21093 1.21824 1.22671 1.23602 1.24252 Alpha virt. eigenvalues -- 1.24966 1.25514 1.26279 1.26958 1.28070 Alpha virt. eigenvalues -- 1.28695 1.29564 1.29665 1.30262 1.31013 Alpha virt. eigenvalues -- 1.32128 1.33615 1.34111 1.34793 1.35335 Alpha virt. eigenvalues -- 1.35562 1.35880 1.36633 1.36940 1.38191 Alpha virt. eigenvalues -- 1.39393 1.40295 1.40648 1.40950 1.41532 Alpha virt. eigenvalues -- 1.41841 1.42945 1.43459 1.44843 1.45589 Alpha virt. eigenvalues -- 1.46340 1.47021 1.48072 1.48858 1.49063 Alpha virt. eigenvalues -- 1.49872 1.50353 1.52209 1.52794 1.53178 Alpha virt. eigenvalues -- 1.54278 1.54982 1.55208 1.56137 1.56429 Alpha virt. eigenvalues -- 1.57523 1.57733 1.58535 1.59233 1.59812 Alpha virt. eigenvalues -- 1.60159 1.61005 1.61664 1.62309 1.62424 Alpha virt. eigenvalues -- 1.62883 1.62912 1.64190 1.64620 1.65360 Alpha virt. eigenvalues -- 1.66229 1.66611 1.66957 1.68039 1.68872 Alpha virt. eigenvalues -- 1.69780 1.70022 1.70725 1.71729 1.72735 Alpha virt. eigenvalues -- 1.73317 1.74815 1.76170 1.76470 1.76827 Alpha virt. eigenvalues -- 1.77073 1.77718 1.78527 1.79156 1.79653 Alpha virt. eigenvalues -- 1.80083 1.82094 1.82304 1.83000 1.83697 Alpha virt. eigenvalues -- 1.84914 1.85652 1.86123 1.87169 1.88610 Alpha virt. eigenvalues -- 1.89035 1.89750 1.90399 1.91843 1.92591 Alpha virt. eigenvalues -- 1.93427 1.94328 1.95358 1.95855 1.96886 Alpha virt. eigenvalues -- 1.97752 1.98360 1.99967 2.01021 2.01362 Alpha virt. eigenvalues -- 2.01775 2.03620 2.04916 2.05237 2.05872 Alpha virt. eigenvalues -- 2.06226 2.07977 2.08259 2.09736 2.10036 Alpha virt. eigenvalues -- 2.11347 2.12727 2.13419 2.14364 2.15216 Alpha virt. eigenvalues -- 2.16918 2.18022 2.18504 2.18723 2.19215 Alpha virt. eigenvalues -- 2.21353 2.21961 2.22831 2.24243 2.25206 Alpha virt. eigenvalues -- 2.26694 2.27825 2.28877 2.29652 2.31106 Alpha virt. eigenvalues -- 2.32376 2.33733 2.35868 2.36045 2.37515 Alpha virt. eigenvalues -- 2.38786 2.40527 2.41356 2.42124 2.43099 Alpha virt. eigenvalues -- 2.45139 2.46356 2.48022 2.49751 2.51278 Alpha virt. eigenvalues -- 2.52548 2.54197 2.54413 2.55265 2.56359 Alpha virt. eigenvalues -- 2.58732 2.60407 2.62298 2.64442 2.65741 Alpha virt. eigenvalues -- 2.68018 2.68592 2.69626 2.71748 2.73704 Alpha virt. eigenvalues -- 2.74510 2.77324 2.77862 2.79254 2.83106 Alpha virt. eigenvalues -- 2.86055 2.88023 2.89065 2.90548 2.91606 Alpha virt. eigenvalues -- 2.95278 2.97202 2.98902 2.99862 3.02116 Alpha virt. eigenvalues -- 3.03375 3.05377 3.05867 3.08693 3.11111 Alpha virt. eigenvalues -- 3.12273 3.13658 3.16717 3.17855 3.22095 Alpha virt. eigenvalues -- 3.22523 3.23252 3.25415 3.26731 3.28511 Alpha virt. eigenvalues -- 3.29449 3.30423 3.32037 3.33721 3.35322 Alpha virt. eigenvalues -- 3.35467 3.36247 3.38467 3.41651 3.42181 Alpha virt. eigenvalues -- 3.44290 3.45072 3.45251 3.46248 3.48001 Alpha virt. eigenvalues -- 3.48397 3.50647 3.50992 3.52004 3.53474 Alpha virt. eigenvalues -- 3.54251 3.54640 3.55542 3.56403 3.56526 Alpha virt. eigenvalues -- 3.58738 3.59654 3.60364 3.61638 3.62478 Alpha virt. eigenvalues -- 3.63553 3.64987 3.66735 3.67608 3.67801 Alpha virt. eigenvalues -- 3.68420 3.70568 3.71211 3.71563 3.74101 Alpha virt. eigenvalues -- 3.74618 3.75586 3.76402 3.77214 3.79500 Alpha virt. eigenvalues -- 3.79727 3.81458 3.82689 3.83286 3.85116 Alpha virt. eigenvalues -- 3.85360 3.88759 3.89601 3.91336 3.92493 Alpha virt. eigenvalues -- 3.93453 3.93592 3.95178 3.95624 3.96218 Alpha virt. eigenvalues -- 3.98218 3.98964 4.00796 4.01067 4.02507 Alpha virt. eigenvalues -- 4.03333 4.03667 4.04559 4.05800 4.06564 Alpha virt. eigenvalues -- 4.07840 4.10272 4.11048 4.11718 4.13362 Alpha virt. eigenvalues -- 4.14093 4.14742 4.17124 4.17788 4.17982 Alpha virt. eigenvalues -- 4.20749 4.21614 4.22396 4.23033 4.24115 Alpha virt. eigenvalues -- 4.26273 4.26808 4.28259 4.30407 4.31120 Alpha virt. eigenvalues -- 4.31571 4.33030 4.36794 4.37943 4.39549 Alpha virt. eigenvalues -- 4.39878 4.41570 4.42838 4.44747 4.45515 Alpha virt. eigenvalues -- 4.47861 4.49718 4.51342 4.51982 4.52912 Alpha virt. eigenvalues -- 4.54928 4.56954 4.57666 4.59507 4.60351 Alpha virt. eigenvalues -- 4.61219 4.61977 4.64394 4.64661 4.65992 Alpha virt. eigenvalues -- 4.66635 4.68265 4.69089 4.70081 4.72822 Alpha virt. eigenvalues -- 4.73646 4.74905 4.77619 4.79597 4.79764 Alpha virt. eigenvalues -- 4.80390 4.82703 4.85292 4.87200 4.88088 Alpha virt. eigenvalues -- 4.90081 4.91090 4.92419 4.92786 4.94831 Alpha virt. eigenvalues -- 4.97458 4.98949 4.99564 5.01617 5.04207 Alpha virt. eigenvalues -- 5.04464 5.05016 5.07444 5.08850 5.09216 Alpha virt. eigenvalues -- 5.10249 5.12181 5.13280 5.13698 5.15732 Alpha virt. eigenvalues -- 5.16708 5.17179 5.17753 5.20063 5.21687 Alpha virt. eigenvalues -- 5.22533 5.23379 5.24479 5.26076 5.27559 Alpha virt. eigenvalues -- 5.28642 5.29367 5.31429 5.32504 5.34710 Alpha virt. eigenvalues -- 5.36756 5.37792 5.40074 5.40816 5.43727 Alpha virt. eigenvalues -- 5.45328 5.46664 5.48383 5.50274 5.52141 Alpha virt. eigenvalues -- 5.54152 5.56230 5.57395 5.60221 5.60655 Alpha virt. eigenvalues -- 5.62059 5.64148 5.68241 5.71670 5.78551 Alpha virt. eigenvalues -- 5.83951 5.84322 5.86342 5.87863 5.89402 Alpha virt. eigenvalues -- 5.91053 5.93021 5.94377 5.96462 5.98763 Alpha virt. eigenvalues -- 6.00834 6.03583 6.07407 6.09542 6.11356 Alpha virt. eigenvalues -- 6.11795 6.20056 6.33235 6.36286 6.39470 Alpha virt. eigenvalues -- 6.46754 6.50730 6.52530 6.53643 6.53791 Alpha virt. eigenvalues -- 6.58656 6.59704 6.60876 6.62710 6.63935 Alpha virt. eigenvalues -- 6.65710 6.69225 6.72459 6.75443 6.76696 Alpha virt. eigenvalues -- 6.77438 6.79352 6.82617 6.83818 6.88270 Alpha virt. eigenvalues -- 6.96077 7.01980 7.04263 7.08413 7.10169 Alpha virt. eigenvalues -- 7.10806 7.13794 7.14928 7.17685 7.21909 Alpha virt. eigenvalues -- 7.27423 7.32302 7.44324 7.45734 7.51769 Alpha virt. eigenvalues -- 7.58913 7.62159 7.70544 7.79563 7.83669 Alpha virt. eigenvalues -- 8.27999 8.43099 15.42449 15.69757 15.91627 Alpha virt. eigenvalues -- 17.33416 17.74577 17.80667 17.86019 18.35340 Alpha virt. eigenvalues -- 19.37195 Beta occ. eigenvalues -- -19.30285 -19.28948 -19.28867 -10.36867 -10.34800 Beta occ. eigenvalues -- -10.31176 -10.28877 -10.28802 -10.28512 -1.22460 Beta occ. eigenvalues -- -1.10464 -1.00952 -0.89486 -0.85959 -0.80762 Beta occ. eigenvalues -- -0.79849 -0.70121 -0.64668 -0.62911 -0.57570 Beta occ. eigenvalues -- -0.56991 -0.56289 -0.52911 -0.52585 -0.51336 Beta occ. eigenvalues -- -0.49499 -0.49162 -0.47883 -0.46589 -0.46290 Beta occ. eigenvalues -- -0.45732 -0.44088 -0.42496 -0.37166 -0.36088 Beta occ. eigenvalues -- -0.35204 Beta virt. eigenvalues -- -0.08030 0.02529 0.03390 0.03554 0.04315 Beta virt. eigenvalues -- 0.05115 0.05344 0.05797 0.05990 0.06558 Beta virt. eigenvalues -- 0.07569 0.07649 0.08015 0.09479 0.10357 Beta virt. eigenvalues -- 0.10633 0.10872 0.10965 0.11663 0.12126 Beta virt. eigenvalues -- 0.12321 0.12843 0.13377 0.13428 0.13958 Beta virt. eigenvalues -- 0.14145 0.14538 0.14938 0.15223 0.15852 Beta virt. eigenvalues -- 0.16394 0.16811 0.17846 0.17883 0.18137 Beta virt. eigenvalues -- 0.19070 0.19661 0.20345 0.21084 0.21501 Beta virt. eigenvalues -- 0.21983 0.22414 0.22869 0.23231 0.24097 Beta virt. eigenvalues -- 0.24118 0.24609 0.25328 0.26051 0.26189 Beta virt. eigenvalues -- 0.26413 0.26675 0.27073 0.27581 0.28148 Beta virt. eigenvalues -- 0.28534 0.28832 0.29320 0.30021 0.30494 Beta virt. eigenvalues -- 0.30651 0.31283 0.32003 0.32371 0.32897 Beta virt. eigenvalues -- 0.33256 0.33886 0.34340 0.35166 0.35424 Beta virt. eigenvalues -- 0.36095 0.36156 0.37080 0.37415 0.37588 Beta virt. eigenvalues -- 0.38123 0.39001 0.39315 0.39388 0.39808 Beta virt. eigenvalues -- 0.40208 0.40464 0.41152 0.41364 0.42100 Beta virt. eigenvalues -- 0.42323 0.42725 0.42953 0.43409 0.43714 Beta virt. eigenvalues -- 0.44095 0.44819 0.45135 0.45410 0.45703 Beta virt. eigenvalues -- 0.46543 0.46875 0.47262 0.47573 0.47738 Beta virt. eigenvalues -- 0.48227 0.48316 0.49092 0.49799 0.50373 Beta virt. eigenvalues -- 0.50670 0.51201 0.52224 0.52521 0.52832 Beta virt. eigenvalues -- 0.53186 0.53973 0.54655 0.55420 0.55874 Beta virt. eigenvalues -- 0.56115 0.56821 0.57475 0.57772 0.57993 Beta virt. eigenvalues -- 0.58959 0.59217 0.60222 0.60516 0.61249 Beta virt. eigenvalues -- 0.61911 0.62371 0.63088 0.63568 0.63654 Beta virt. eigenvalues -- 0.64613 0.64987 0.65760 0.66249 0.67231 Beta virt. eigenvalues -- 0.68522 0.68746 0.68959 0.69926 0.70838 Beta virt. eigenvalues -- 0.71247 0.71953 0.72230 0.73864 0.73920 Beta virt. eigenvalues -- 0.74680 0.75321 0.75873 0.76789 0.77221 Beta virt. eigenvalues -- 0.78080 0.78931 0.79662 0.79809 0.80592 Beta virt. eigenvalues -- 0.81095 0.81741 0.82007 0.82376 0.83301 Beta virt. eigenvalues -- 0.83586 0.83873 0.85103 0.85756 0.86356 Beta virt. eigenvalues -- 0.86905 0.87393 0.87638 0.88629 0.89758 Beta virt. eigenvalues -- 0.90254 0.90473 0.90879 0.92068 0.92398 Beta virt. eigenvalues -- 0.92971 0.93211 0.93932 0.94113 0.94772 Beta virt. eigenvalues -- 0.95757 0.96215 0.96487 0.97062 0.98039 Beta virt. eigenvalues -- 0.98285 0.99013 1.00013 1.00252 1.00808 Beta virt. eigenvalues -- 1.01602 1.02273 1.02477 1.03294 1.04414 Beta virt. eigenvalues -- 1.04563 1.05377 1.05931 1.06772 1.07501 Beta virt. eigenvalues -- 1.07661 1.08383 1.08778 1.09739 1.11032 Beta virt. eigenvalues -- 1.11232 1.11564 1.12825 1.12937 1.13300 Beta virt. eigenvalues -- 1.13711 1.14804 1.15277 1.15706 1.16512 Beta virt. eigenvalues -- 1.17001 1.17985 1.18107 1.19097 1.19247 Beta virt. eigenvalues -- 1.20214 1.21128 1.21894 1.22842 1.23621 Beta virt. eigenvalues -- 1.24383 1.25021 1.25575 1.26350 1.27097 Beta virt. eigenvalues -- 1.28179 1.28768 1.29601 1.29736 1.30301 Beta virt. eigenvalues -- 1.31109 1.32260 1.33848 1.34220 1.34848 Beta virt. eigenvalues -- 1.35440 1.35605 1.36090 1.36721 1.37049 Beta virt. eigenvalues -- 1.38232 1.39600 1.40364 1.40724 1.41234 Beta virt. eigenvalues -- 1.41668 1.41956 1.43004 1.43539 1.44950 Beta virt. eigenvalues -- 1.45657 1.46419 1.47072 1.48133 1.48924 Beta virt. eigenvalues -- 1.49102 1.50177 1.50453 1.52343 1.52951 Beta virt. eigenvalues -- 1.53189 1.54326 1.55027 1.55263 1.56181 Beta virt. eigenvalues -- 1.56454 1.57572 1.57766 1.58583 1.59283 Beta virt. eigenvalues -- 1.59845 1.60193 1.61071 1.61762 1.62336 Beta virt. eigenvalues -- 1.62529 1.62957 1.62969 1.64222 1.64721 Beta virt. eigenvalues -- 1.65407 1.66340 1.66698 1.66997 1.68119 Beta virt. eigenvalues -- 1.68988 1.69888 1.70065 1.70763 1.71787 Beta virt. eigenvalues -- 1.72866 1.73447 1.74889 1.76215 1.76530 Beta virt. eigenvalues -- 1.76864 1.77180 1.77784 1.78566 1.79215 Beta virt. eigenvalues -- 1.79728 1.80112 1.82186 1.82410 1.83089 Beta virt. eigenvalues -- 1.83824 1.84986 1.85806 1.86277 1.87243 Beta virt. eigenvalues -- 1.88663 1.89180 1.89909 1.90531 1.91901 Beta virt. eigenvalues -- 1.92677 1.93564 1.94416 1.95640 1.95959 Beta virt. eigenvalues -- 1.97019 1.97932 1.98431 2.00228 2.01285 Beta virt. eigenvalues -- 2.01481 2.01956 2.03766 2.04983 2.05537 Beta virt. eigenvalues -- 2.06028 2.06311 2.08104 2.08497 2.09930 Beta virt. eigenvalues -- 2.10112 2.11450 2.12779 2.13544 2.14488 Beta virt. eigenvalues -- 2.15459 2.17010 2.18087 2.18616 2.18949 Beta virt. eigenvalues -- 2.19353 2.21488 2.22093 2.23043 2.24346 Beta virt. eigenvalues -- 2.25335 2.26850 2.28041 2.29092 2.29732 Beta virt. eigenvalues -- 2.31285 2.32745 2.33955 2.35974 2.36235 Beta virt. eigenvalues -- 2.37773 2.38871 2.40667 2.41628 2.42302 Beta virt. eigenvalues -- 2.43243 2.45464 2.46555 2.48314 2.49935 Beta virt. eigenvalues -- 2.51476 2.52915 2.54636 2.54888 2.55534 Beta virt. eigenvalues -- 2.56571 2.59046 2.61279 2.62873 2.64567 Beta virt. eigenvalues -- 2.66227 2.68412 2.68883 2.70012 2.71986 Beta virt. eigenvalues -- 2.74302 2.74822 2.77533 2.78596 2.79417 Beta virt. eigenvalues -- 2.83291 2.86444 2.88427 2.89663 2.90710 Beta virt. eigenvalues -- 2.92309 2.96006 2.97905 2.99107 3.00200 Beta virt. eigenvalues -- 3.02472 3.03827 3.05894 3.06227 3.09085 Beta virt. eigenvalues -- 3.11490 3.12542 3.13875 3.16871 3.18038 Beta virt. eigenvalues -- 3.22232 3.22623 3.23320 3.25498 3.26876 Beta virt. eigenvalues -- 3.28663 3.29577 3.30558 3.32115 3.33819 Beta virt. eigenvalues -- 3.35439 3.35583 3.36500 3.38571 3.41747 Beta virt. eigenvalues -- 3.42281 3.44394 3.45225 3.45365 3.46339 Beta virt. eigenvalues -- 3.48106 3.48520 3.50742 3.51084 3.52093 Beta virt. eigenvalues -- 3.53612 3.54342 3.54815 3.55657 3.56534 Beta virt. eigenvalues -- 3.56632 3.58873 3.59751 3.60441 3.61728 Beta virt. eigenvalues -- 3.62629 3.63647 3.65080 3.66896 3.67784 Beta virt. eigenvalues -- 3.67962 3.68669 3.70647 3.71367 3.71650 Beta virt. eigenvalues -- 3.74223 3.74759 3.75689 3.76484 3.77278 Beta virt. eigenvalues -- 3.79592 3.79848 3.81629 3.82783 3.83366 Beta virt. eigenvalues -- 3.85193 3.85587 3.88973 3.89720 3.91511 Beta virt. eigenvalues -- 3.92647 3.93578 3.93721 3.95375 3.95756 Beta virt. eigenvalues -- 3.96393 3.98348 3.99070 4.01076 4.01166 Beta virt. eigenvalues -- 4.02585 4.03412 4.03828 4.04651 4.05876 Beta virt. eigenvalues -- 4.06698 4.07972 4.10393 4.11135 4.11826 Beta virt. eigenvalues -- 4.13487 4.14233 4.14909 4.17453 4.17939 Beta virt. eigenvalues -- 4.18143 4.20948 4.21786 4.22530 4.23331 Beta virt. eigenvalues -- 4.24245 4.26373 4.26985 4.28425 4.30533 Beta virt. eigenvalues -- 4.31185 4.31799 4.33706 4.36963 4.38053 Beta virt. eigenvalues -- 4.39654 4.40080 4.42334 4.42905 4.44840 Beta virt. eigenvalues -- 4.45617 4.47963 4.49811 4.51433 4.52112 Beta virt. eigenvalues -- 4.53012 4.55089 4.57080 4.57719 4.59643 Beta virt. eigenvalues -- 4.60453 4.61267 4.62050 4.64522 4.64761 Beta virt. eigenvalues -- 4.66061 4.66742 4.68376 4.69262 4.70298 Beta virt. eigenvalues -- 4.73009 4.73757 4.75020 4.77813 4.79820 Beta virt. eigenvalues -- 4.79938 4.80481 4.82794 4.86036 4.87336 Beta virt. eigenvalues -- 4.88142 4.90229 4.91460 4.92584 4.93009 Beta virt. eigenvalues -- 4.94947 4.97621 4.99117 4.99626 5.01672 Beta virt. eigenvalues -- 5.04307 5.04888 5.05193 5.07629 5.09262 Beta virt. eigenvalues -- 5.09370 5.10406 5.12248 5.13379 5.13788 Beta virt. eigenvalues -- 5.15829 5.17166 5.17349 5.17857 5.20383 Beta virt. eigenvalues -- 5.21916 5.22675 5.23589 5.24660 5.26151 Beta virt. eigenvalues -- 5.27790 5.28923 5.29650 5.31603 5.32630 Beta virt. eigenvalues -- 5.34797 5.36917 5.38577 5.40306 5.41064 Beta virt. eigenvalues -- 5.43969 5.45545 5.46877 5.48664 5.50642 Beta virt. eigenvalues -- 5.52289 5.54333 5.56417 5.57544 5.60341 Beta virt. eigenvalues -- 5.60805 5.62151 5.64297 5.68348 5.71775 Beta virt. eigenvalues -- 5.78699 5.84109 5.84515 5.86435 5.87953 Beta virt. eigenvalues -- 5.89445 5.91130 5.93161 5.94474 5.96565 Beta virt. eigenvalues -- 5.98813 6.01038 6.03831 6.07509 6.09727 Beta virt. eigenvalues -- 6.11769 6.13648 6.20307 6.33547 6.36688 Beta virt. eigenvalues -- 6.39669 6.47079 6.51069 6.53097 6.53860 Beta virt. eigenvalues -- 6.55771 6.59812 6.61350 6.61831 6.63468 Beta virt. eigenvalues -- 6.64938 6.67547 6.69919 6.73267 6.76008 Beta virt. eigenvalues -- 6.78070 6.79940 6.82040 6.84354 6.85795 Beta virt. eigenvalues -- 6.89654 6.96268 7.02384 7.04800 7.08522 Beta virt. eigenvalues -- 7.10672 7.12822 7.14700 7.19784 7.21058 Beta virt. eigenvalues -- 7.25023 7.28327 7.32449 7.44697 7.46154 Beta virt. eigenvalues -- 7.57249 7.61751 7.64246 7.70794 7.79631 Beta virt. eigenvalues -- 7.83839 8.28037 8.43122 15.42567 15.72622 Beta virt. eigenvalues -- 15.91683 17.33492 17.74664 17.80771 17.86068 Beta virt. eigenvalues -- 18.35429 19.37327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.434931 0.497796 -0.007728 -0.014012 -0.082776 -0.022892 2 C 0.497796 6.951551 0.444041 0.424197 -0.544152 -0.032787 3 H -0.007728 0.444041 0.385961 0.006368 -0.030695 -0.014860 4 H -0.014012 0.424197 0.006368 0.396416 -0.048551 0.007158 5 C -0.082776 -0.544152 -0.030695 -0.048551 6.299574 -0.356667 6 C -0.022892 -0.032787 -0.014860 0.007158 -0.356667 6.365398 7 H 0.010650 0.003934 -0.019753 -0.003997 -0.089355 0.247553 8 H -0.047421 -0.132309 -0.002574 -0.002523 -0.083732 0.448384 9 C 0.010620 0.001243 -0.000014 -0.001953 -0.007509 -0.118955 10 H -0.000429 -0.002380 0.000013 -0.000211 0.022239 -0.057806 11 C 0.000107 -0.007839 -0.001131 0.000239 -0.002894 0.032684 12 H -0.000341 -0.001593 0.000495 -0.000026 0.004103 0.003891 13 H -0.000126 -0.001863 -0.000392 -0.000008 0.005054 -0.007732 14 H 0.000200 0.001092 -0.000077 0.000021 -0.002672 0.000431 15 C -0.006306 -0.116003 -0.011377 -0.041088 -0.356552 -0.078345 16 H -0.006496 -0.027055 -0.001240 0.000586 0.081520 0.013092 17 H 0.000507 0.023887 0.004470 -0.002249 -0.148691 -0.048328 18 H 0.002007 -0.051963 -0.010569 -0.016371 -0.074812 0.020671 19 O 0.015533 0.083819 -0.000849 0.003279 -0.923664 0.249587 20 O -0.000604 -0.004418 -0.000314 0.000894 0.013979 0.176239 21 O 0.000682 -0.000964 -0.000097 -0.000617 0.020155 -0.055582 22 H -0.001074 -0.012507 -0.000412 -0.000156 -0.028280 0.032980 7 8 9 10 11 12 1 H 0.010650 -0.047421 0.010620 -0.000429 0.000107 -0.000341 2 C 0.003934 -0.132309 0.001243 -0.002380 -0.007839 -0.001593 3 H -0.019753 -0.002574 -0.000014 0.000013 -0.001131 0.000495 4 H -0.003997 -0.002523 -0.001953 -0.000211 0.000239 -0.000026 5 C -0.089355 -0.083732 -0.007509 0.022239 -0.002894 0.004103 6 C 0.247553 0.448384 -0.118955 -0.057806 0.032684 0.003891 7 H 0.557039 -0.082305 0.028180 -0.017424 0.044677 -0.015817 8 H -0.082305 0.678952 -0.142089 0.035151 -0.081611 0.005004 9 C 0.028180 -0.142089 5.891934 0.429284 -0.436201 0.020999 10 H -0.017424 0.035151 0.429284 0.602418 -0.171544 0.008907 11 C 0.044677 -0.081611 -0.436201 -0.171544 6.556259 0.361534 12 H -0.015817 0.005004 0.020999 0.008907 0.361534 0.368222 13 H 0.009554 -0.025532 -0.057675 -0.012278 0.426377 -0.002504 14 H 0.003181 -0.010797 -0.065897 -0.041074 0.470616 -0.022078 15 C -0.011252 0.049107 -0.040786 -0.008313 -0.009058 0.006016 16 H -0.008016 0.010867 -0.017730 0.004553 -0.000782 0.000246 17 H -0.013010 0.006193 -0.019983 -0.015643 -0.004277 0.001967 18 H 0.012030 0.000743 0.010572 0.005308 -0.000538 -0.000390 19 O 0.009319 -0.000980 -0.004747 -0.004314 -0.003479 0.000074 20 O -0.011224 0.013515 -0.296565 -0.106805 0.089909 -0.013901 21 O 0.003703 -0.004390 0.014950 -0.025006 -0.005337 0.000976 22 H 0.000618 0.002883 -0.021075 0.007556 0.007962 0.000127 13 14 15 16 17 18 1 H -0.000126 0.000200 -0.006306 -0.006496 0.000507 0.002007 2 C -0.001863 0.001092 -0.116003 -0.027055 0.023887 -0.051963 3 H -0.000392 -0.000077 -0.011377 -0.001240 0.004470 -0.010569 4 H -0.000008 0.000021 -0.041088 0.000586 -0.002249 -0.016371 5 C 0.005054 -0.002672 -0.356552 0.081520 -0.148691 -0.074812 6 C -0.007732 0.000431 -0.078345 0.013092 -0.048328 0.020671 7 H 0.009554 0.003181 -0.011252 -0.008016 -0.013010 0.012030 8 H -0.025532 -0.010797 0.049107 0.010867 0.006193 0.000743 9 C -0.057675 -0.065897 -0.040786 -0.017730 -0.019983 0.010572 10 H -0.012278 -0.041074 -0.008313 0.004553 -0.015643 0.005308 11 C 0.426377 0.470616 -0.009058 -0.000782 -0.004277 -0.000538 12 H -0.002504 -0.022078 0.006016 0.000246 0.001967 -0.000390 13 H 0.390211 -0.001344 -0.001820 -0.000155 -0.001012 0.000095 14 H -0.001344 0.407544 -0.002396 -0.000117 -0.000715 0.000002 15 C -0.001820 -0.002396 6.592527 0.301240 0.443755 0.502213 16 H -0.000155 -0.000117 0.301240 0.375139 -0.027629 -0.008570 17 H -0.001012 -0.000715 0.443755 -0.027629 0.519055 -0.064048 18 H 0.000095 0.000002 0.502213 -0.008570 -0.064048 0.504729 19 O -0.000364 0.000100 0.106272 -0.011156 0.043088 -0.017106 20 O 0.023615 0.034453 0.004672 0.002710 0.002862 -0.003984 21 O -0.003042 -0.002446 0.001640 -0.002084 -0.033705 0.010288 22 H 0.000069 -0.000469 0.010205 0.000204 -0.008625 0.000175 19 20 21 22 1 H 0.015533 -0.000604 0.000682 -0.001074 2 C 0.083819 -0.004418 -0.000964 -0.012507 3 H -0.000849 -0.000314 -0.000097 -0.000412 4 H 0.003279 0.000894 -0.000617 -0.000156 5 C -0.923664 0.013979 0.020155 -0.028280 6 C 0.249587 0.176239 -0.055582 0.032980 7 H 0.009319 -0.011224 0.003703 0.000618 8 H -0.000980 0.013515 -0.004390 0.002883 9 C -0.004747 -0.296565 0.014950 -0.021075 10 H -0.004314 -0.106805 -0.025006 0.007556 11 C -0.003479 0.089909 -0.005337 0.007962 12 H 0.000074 -0.013901 0.000976 0.000127 13 H -0.000364 0.023615 -0.003042 0.000069 14 H 0.000100 0.034453 -0.002446 -0.000469 15 C 0.106272 0.004672 0.001640 0.010205 16 H -0.011156 0.002710 -0.002084 0.000204 17 H 0.043088 0.002862 -0.033705 -0.008625 18 H -0.017106 -0.003984 0.010288 0.000175 19 O 9.446108 0.001856 -0.027440 0.010628 20 O 0.001856 8.803478 -0.223034 0.028137 21 O -0.027440 -0.223034 8.664132 0.134231 22 H 0.010628 0.028137 0.134231 0.552103 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006917 -0.000862 -0.000286 -0.000345 -0.002833 -0.003686 2 C -0.000862 0.000211 -0.000147 0.000222 0.015327 0.001425 3 H -0.000286 -0.000147 0.010549 -0.007032 -0.006639 0.009782 4 H -0.000345 0.000222 -0.007032 0.009311 0.001337 -0.006020 5 C -0.002833 0.015327 -0.006639 0.001337 0.212260 -0.125224 6 C -0.003686 0.001425 0.009782 -0.006020 -0.125224 0.236969 7 H 0.000001 -0.006145 -0.005050 0.001750 0.063222 -0.045996 8 H -0.002205 -0.001108 0.001484 -0.000948 -0.021070 0.020062 9 C -0.000051 0.003269 -0.000287 0.001061 -0.043613 0.028555 10 H -0.000067 -0.000155 0.000027 -0.000008 -0.001391 0.001992 11 C 0.000105 0.000419 -0.000215 0.000097 -0.001783 -0.002343 12 H 0.000035 -0.000070 0.000019 -0.000024 0.001938 -0.002924 13 H 0.000028 0.000053 -0.000095 0.000048 0.001456 -0.002024 14 H -0.000040 0.000388 0.000124 -0.000009 -0.004766 0.002942 15 C 0.001541 0.004125 -0.002538 0.000857 -0.007782 -0.006428 16 H -0.000255 -0.000894 0.000927 -0.001039 0.000553 0.007546 17 H 0.000590 0.001614 -0.000058 0.000109 -0.000430 -0.009777 18 H -0.000033 -0.000103 -0.000359 -0.000160 -0.001028 0.001597 19 O -0.000399 -0.005701 -0.001711 0.004187 -0.214666 0.051164 20 O 0.000041 -0.000610 -0.000188 0.000053 0.004705 -0.003687 21 O 0.000005 -0.000037 -0.000013 0.000009 -0.000835 -0.000262 22 H -0.000040 -0.000507 -0.000139 0.000053 -0.000409 -0.001503 7 8 9 10 11 12 1 H 0.000001 -0.002205 -0.000051 -0.000067 0.000105 0.000035 2 C -0.006145 -0.001108 0.003269 -0.000155 0.000419 -0.000070 3 H -0.005050 0.001484 -0.000287 0.000027 -0.000215 0.000019 4 H 0.001750 -0.000948 0.001061 -0.000008 0.000097 -0.000024 5 C 0.063222 -0.021070 -0.043613 -0.001391 -0.001783 0.001938 6 C -0.045996 0.020062 0.028555 0.001992 -0.002343 -0.002924 7 H 0.023983 -0.003176 -0.013952 -0.001349 0.000269 0.002508 8 H -0.003176 0.000797 0.002541 0.000194 0.000571 -0.000663 9 C -0.013952 0.002541 0.016338 0.000376 -0.001301 0.000597 10 H -0.001349 0.000194 0.000376 0.003514 -0.000361 0.000157 11 C 0.000269 0.000571 -0.001301 -0.000361 0.006697 -0.000188 12 H 0.002508 -0.000663 0.000597 0.000157 -0.000188 0.001619 13 H 0.001089 0.000066 0.000103 0.000021 0.000319 0.000156 14 H -0.003889 0.001005 -0.002968 -0.000633 -0.000230 -0.003395 15 C 0.006656 -0.001983 -0.000740 -0.001261 0.000419 -0.000183 16 H -0.001933 0.000527 -0.000869 0.000480 -0.000182 0.000040 17 H 0.001096 -0.001320 0.001088 -0.001836 0.000294 0.000036 18 H -0.000158 0.000225 -0.000326 0.000350 -0.000042 0.000006 19 O -0.012866 0.009867 0.018823 0.001367 0.000272 -0.000136 20 O 0.001556 -0.000422 -0.001138 -0.000483 -0.000311 -0.000034 21 O 0.000060 0.000095 -0.000418 0.000008 0.000044 0.000011 22 H 0.000684 0.000067 -0.000383 -0.000154 0.000011 0.000018 13 14 15 16 17 18 1 H 0.000028 -0.000040 0.001541 -0.000255 0.000590 -0.000033 2 C 0.000053 0.000388 0.004125 -0.000894 0.001614 -0.000103 3 H -0.000095 0.000124 -0.002538 0.000927 -0.000058 -0.000359 4 H 0.000048 -0.000009 0.000857 -0.001039 0.000109 -0.000160 5 C 0.001456 -0.004766 -0.007782 0.000553 -0.000430 -0.001028 6 C -0.002024 0.002942 -0.006428 0.007546 -0.009777 0.001597 7 H 0.001089 -0.003889 0.006656 -0.001933 0.001096 -0.000158 8 H 0.000066 0.001005 -0.001983 0.000527 -0.001320 0.000225 9 C 0.000103 -0.002968 -0.000740 -0.000869 0.001088 -0.000326 10 H 0.000021 -0.000633 -0.001261 0.000480 -0.001836 0.000350 11 C 0.000319 -0.000230 0.000419 -0.000182 0.000294 -0.000042 12 H 0.000156 -0.003395 -0.000183 0.000040 0.000036 0.000006 13 H -0.000632 -0.000769 -0.000050 -0.000023 0.000002 -0.000007 14 H -0.000769 0.014116 0.000069 -0.000014 -0.000064 -0.000020 15 C -0.000050 0.000069 0.038278 -0.003224 -0.002151 0.003467 16 H -0.000023 -0.000014 -0.003224 0.004648 -0.003335 0.000279 17 H 0.000002 -0.000064 -0.002151 -0.003335 0.013344 -0.002003 18 H -0.000007 -0.000020 0.003467 0.000279 -0.002003 0.000960 19 O -0.000507 0.000813 0.005578 -0.001090 -0.001126 -0.003820 20 O 0.000072 0.000242 0.000722 -0.000093 0.000229 -0.000041 21 O 0.000025 0.000111 0.000651 0.000011 0.000104 -0.000042 22 H 0.000059 -0.000185 0.002021 -0.000125 0.000243 -0.000051 19 20 21 22 1 H -0.000399 0.000041 0.000005 -0.000040 2 C -0.005701 -0.000610 -0.000037 -0.000507 3 H -0.001711 -0.000188 -0.000013 -0.000139 4 H 0.004187 0.000053 0.000009 0.000053 5 C -0.214666 0.004705 -0.000835 -0.000409 6 C 0.051164 -0.003687 -0.000262 -0.001503 7 H -0.012866 0.001556 0.000060 0.000684 8 H 0.009867 -0.000422 0.000095 0.000067 9 C 0.018823 -0.001138 -0.000418 -0.000383 10 H 0.001367 -0.000483 0.000008 -0.000154 11 C 0.000272 -0.000311 0.000044 0.000011 12 H -0.000136 -0.000034 0.000011 0.000018 13 H -0.000507 0.000072 0.000025 0.000059 14 H 0.000813 0.000242 0.000111 -0.000185 15 C 0.005578 0.000722 0.000651 0.002021 16 H -0.001090 -0.000093 0.000011 -0.000125 17 H -0.001126 0.000229 0.000104 0.000243 18 H -0.003820 -0.000041 -0.000042 -0.000051 19 O 1.054189 -0.004610 0.001153 0.002384 20 O -0.004610 0.005515 0.000278 -0.000035 21 O 0.001153 0.000278 0.000659 0.000108 22 H 0.002384 -0.000035 0.000108 0.000126 Mulliken charges and spin densities: 1 2 1 H 0.217170 -0.001840 2 C -1.495726 0.010713 3 H 0.260737 -0.001846 4 H 0.292606 0.003511 5 C 2.334378 -0.131672 6 C -0.804114 0.152158 7 H 0.341716 0.008361 8 H 0.365463 0.004606 9 C 0.823396 0.006703 10 H 0.347799 0.000788 11 C -1.265673 0.002561 12 H 0.274087 -0.000477 13 H 0.260875 -0.000611 14 H 0.232439 0.002828 15 C -1.334350 0.038044 16 H 0.320873 0.001936 17 H 0.342133 -0.003349 18 H 0.179516 -0.001309 19 O -0.975564 0.903167 20 O -0.535470 0.001759 21 O -0.467012 0.001727 22 H 0.284720 0.002244 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.725213 0.010537 5 C 2.334378 -0.131672 6 C -0.096935 0.165125 9 C 1.171195 0.007491 11 C -0.498272 0.004301 15 C -0.491828 0.035321 19 O -0.975564 0.903167 20 O -0.535470 0.001759 21 O -0.182292 0.003971 Electronic spatial extent (au): = 1349.1244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1244 Y= -3.1878 Z= 1.5760 Tot= 4.1424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0577 YY= -57.2695 ZZ= -56.7921 XY= 4.2647 XZ= 0.1798 YZ= 0.8328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0179 YY= -0.2297 ZZ= 0.2476 XY= 4.2647 XZ= 0.1798 YZ= 0.8328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7730 YYY= 7.7778 ZZZ= -3.0409 XYY= 4.7207 XXY= -4.9765 XXZ= 3.7972 XZZ= -3.4229 YZZ= 0.3072 YYZ= -1.1559 XYZ= 1.1929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.3498 YYYY= -471.3745 ZZZZ= -241.3901 XXXY= 14.7905 XXXZ= -8.5409 YYYX= 6.1384 YYYZ= -12.0828 ZZZX= 0.5424 ZZZY= -0.0803 XXYY= -265.2545 XXZZ= -217.6769 YYZZ= -115.6282 XXYZ= 3.1993 YYXZ= 4.0695 ZZXY= -4.5705 N-N= 5.112899327931D+02 E-N=-2.102759739317D+03 KE= 4.592953226627D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00019 -0.86455 -0.30849 -0.28838 2 C(13) 0.00763 8.57539 3.05991 2.86044 3 H(1) 0.00008 0.35959 0.12831 0.11995 4 H(1) -0.00022 -0.97305 -0.34721 -0.32457 5 C(13) -0.03038 -34.14924 -12.18530 -11.39096 6 C(13) 0.06284 70.63968 25.20599 23.56286 7 H(1) 0.00676 30.23598 10.78895 10.08564 8 H(1) -0.00184 -8.22033 -2.93322 -2.74201 9 C(13) -0.00389 -4.36754 -1.55845 -1.45686 10 H(1) 0.00005 0.23273 0.08304 0.07763 11 C(13) 0.00501 5.63490 2.01067 1.87960 12 H(1) 0.00005 0.22713 0.08105 0.07576 13 H(1) -0.00008 -0.34347 -0.12256 -0.11457 14 H(1) 0.00058 2.57723 0.91962 0.85967 15 C(13) 0.01644 18.48542 6.59606 6.16607 16 H(1) 0.00043 1.92590 0.68721 0.64241 17 H(1) -0.00025 -1.12394 -0.40105 -0.37491 18 H(1) -0.00029 -1.30848 -0.46690 -0.43646 19 O(17) 0.03399 -20.60578 -7.35265 -6.87335 20 O(17) 0.00014 -0.08337 -0.02975 -0.02781 21 O(17) -0.00147 0.89316 0.31870 0.29792 22 H(1) 0.00002 0.09623 0.03434 0.03210 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001338 0.006024 -0.004686 2 Atom 0.007598 0.009803 -0.017401 3 Atom -0.000202 0.003254 -0.003052 4 Atom 0.009400 -0.001835 -0.007565 5 Atom 0.015302 0.003881 -0.019183 6 Atom 0.042784 0.045531 -0.088316 7 Atom -0.004098 0.009281 -0.005183 8 Atom -0.008876 0.006773 0.002103 9 Atom 0.007145 -0.002720 -0.004425 10 Atom 0.001880 -0.002876 0.000996 11 Atom 0.007177 -0.002364 -0.004812 12 Atom 0.000903 0.000728 -0.001631 13 Atom 0.002184 -0.000586 -0.001597 14 Atom 0.002106 -0.000897 -0.001209 15 Atom -0.025594 -0.023458 0.049052 16 Atom -0.005406 -0.001133 0.006539 17 Atom -0.005830 -0.005781 0.011611 18 Atom -0.002059 -0.006480 0.008539 19 Atom 1.858314 -0.538578 -1.319736 20 Atom 0.005195 -0.011836 0.006641 21 Atom 0.007710 0.003375 -0.011085 22 Atom 0.010873 0.001133 -0.012006 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008203 -0.003183 0.004757 2 Atom -0.027501 -0.002067 0.000312 3 Atom -0.005081 0.001605 -0.003788 4 Atom -0.007587 0.001918 -0.001576 5 Atom 0.029486 0.026706 -0.020635 6 Atom 0.137872 -0.018800 -0.019404 7 Atom -0.001301 0.004139 -0.012326 8 Atom 0.013875 0.007168 0.009558 9 Atom 0.004580 -0.003958 -0.002614 10 Atom 0.000905 -0.005797 -0.000832 11 Atom 0.005320 0.000175 -0.000361 12 Atom 0.002412 -0.001345 -0.001500 13 Atom 0.002576 0.000793 0.000399 14 Atom 0.000840 -0.001104 -0.000154 15 Atom 0.000534 0.009471 0.005937 16 Atom 0.000256 0.001967 -0.004542 17 Atom -0.001773 -0.004846 0.003945 18 Atom 0.002530 0.007953 0.000971 19 Atom 2.030588 1.172979 0.667259 20 Atom 0.004724 -0.012972 -0.007749 21 Atom -0.017700 -0.001886 0.003408 22 Atom -0.020716 -0.011519 0.009575 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -3.569 -1.273 -1.190 0.8260 0.3757 0.4202 1 H(1) Bbb -0.0065 -3.457 -1.234 -1.153 -0.2209 -0.4700 0.8546 Bcc 0.0132 7.026 2.507 2.344 -0.5186 0.7987 0.3052 Baa -0.0196 -2.628 -0.938 -0.877 0.6296 0.5837 0.5127 2 C(13) Bbb -0.0167 -2.240 -0.799 -0.747 -0.3513 -0.3747 0.8580 Bcc 0.0363 4.868 1.737 1.624 -0.6930 0.7203 0.0309 Baa -0.0051 -2.701 -0.964 -0.901 0.3135 0.5455 0.7773 3 H(1) Bbb -0.0033 -1.737 -0.620 -0.579 0.7890 0.3058 -0.5329 Bcc 0.0083 4.438 1.584 1.480 -0.5284 0.7803 -0.3345 Baa -0.0080 -4.252 -1.517 -1.418 0.0038 0.2532 0.9674 4 H(1) Bbb -0.0055 -2.951 -1.053 -0.984 0.4642 0.8564 -0.2259 Bcc 0.0135 7.204 2.570 2.403 0.8857 -0.4499 0.1143 Baa -0.0530 -7.116 -2.539 -2.374 -0.4952 0.5113 0.7024 5 C(13) Bbb 0.0121 1.622 0.579 0.541 0.3001 -0.6581 0.6905 Bcc 0.0409 5.494 1.960 1.832 0.8153 0.5527 0.1725 Baa -0.0938 -12.581 -4.489 -4.196 -0.6995 0.7070 0.1042 6 C(13) Bbb -0.0910 -12.206 -4.355 -4.071 0.1433 -0.0041 0.9897 Bcc 0.1847 24.786 8.844 8.268 0.7001 0.7072 -0.0985 Baa -0.0132 -7.058 -2.519 -2.354 -0.3176 0.4412 0.8393 7 H(1) Bbb -0.0036 -1.922 -0.686 -0.641 0.9359 0.2883 0.2026 Bcc 0.0168 8.981 3.205 2.996 -0.1526 0.8498 -0.5045 Baa -0.0171 -9.128 -3.257 -3.045 0.8765 -0.4725 -0.0920 8 H(1) Bbb -0.0049 -2.601 -0.928 -0.867 -0.1753 -0.4913 0.8532 Bcc 0.0220 11.728 4.185 3.912 0.4483 0.7317 0.5135 Baa -0.0064 -0.853 -0.305 -0.285 0.0736 0.5189 0.8516 9 C(13) Bbb -0.0040 -0.542 -0.194 -0.181 -0.4682 0.7720 -0.4300 Bcc 0.0104 1.396 0.498 0.466 0.8806 0.3671 -0.2998 Baa -0.0044 -2.335 -0.833 -0.779 0.6800 -0.0035 0.7332 10 H(1) Bbb -0.0030 -1.613 -0.576 -0.538 -0.0848 0.9929 0.0834 Bcc 0.0074 3.948 1.409 1.317 0.7283 0.1189 -0.6748 Baa -0.0052 -0.695 -0.248 -0.232 -0.2755 0.6156 0.7384 11 C(13) Bbb -0.0044 -0.587 -0.209 -0.196 -0.3004 0.6745 -0.6744 Bcc 0.0096 1.282 0.457 0.428 0.9131 0.4076 0.0009 Baa -0.0024 -1.269 -0.453 -0.423 0.1182 0.3559 0.9270 12 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.7320 -0.6621 0.1608 Bcc 0.0040 2.109 0.753 0.704 0.6710 0.6596 -0.3388 Baa -0.0021 -1.140 -0.407 -0.380 -0.5269 0.8353 0.1569 13 H(1) Bbb -0.0017 -0.923 -0.329 -0.308 -0.0544 -0.2174 0.9746 Bcc 0.0039 2.063 0.736 0.688 0.8482 0.5050 0.1599 Baa -0.0016 -0.833 -0.297 -0.278 0.3232 -0.1944 0.9261 14 H(1) Bbb -0.0011 -0.577 -0.206 -0.193 -0.1622 0.9528 0.2566 Bcc 0.0026 1.410 0.503 0.470 0.9323 0.2331 -0.2765 Baa -0.0268 -3.595 -1.283 -1.199 0.9890 0.0716 -0.1291 15 C(13) Bbb -0.0239 -3.210 -1.145 -1.071 -0.0812 0.9942 -0.0704 Bcc 0.0507 6.805 2.428 2.270 0.1233 0.0801 0.9891 Baa -0.0060 -3.204 -1.143 -1.069 0.9283 -0.2784 -0.2464 16 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 0.3527 0.8691 0.3468 Bcc 0.0088 4.720 1.684 1.574 0.1176 -0.4088 0.9050 Baa -0.0076 -4.073 -1.453 -1.359 0.7986 0.5967 0.0788 17 H(1) Bbb -0.0062 -3.288 -1.173 -1.097 -0.5465 0.7737 -0.3207 Bcc 0.0138 7.361 2.627 2.455 -0.2523 0.2130 0.9439 Baa -0.0083 -4.418 -1.576 -1.474 -0.6232 0.7404 0.2519 18 H(1) Bbb -0.0047 -2.526 -0.901 -0.843 0.6191 0.6639 -0.4195 Bcc 0.0130 6.944 2.478 2.316 0.4778 0.1055 0.8721 Baa -1.7059 123.435 44.045 41.174 -0.3574 0.0903 0.9296 19 O(17) Bbb -1.6975 122.827 43.828 40.971 -0.4183 0.8744 -0.2458 Bcc 3.4033 -246.262 -87.872 -82.144 0.8351 0.4767 0.2747 Baa -0.0147 1.060 0.378 0.354 -0.0003 0.9398 0.3418 20 O(17) Bbb -0.0066 0.481 0.171 0.160 0.7592 -0.2222 0.6118 Bcc 0.0213 -1.541 -0.550 -0.514 -0.6509 -0.2596 0.7134 Baa -0.0132 0.958 0.342 0.320 0.4904 0.6431 -0.5881 21 O(17) Bbb -0.0105 0.761 0.272 0.254 0.4567 0.3851 0.8020 Bcc 0.0238 -1.719 -0.614 -0.574 0.7422 -0.6619 -0.1049 Baa -0.0171 -9.136 -3.260 -3.048 0.1357 -0.3350 0.9324 22 H(1) Bbb -0.0152 -8.119 -2.897 -2.708 0.6575 0.7345 0.1682 Bcc 0.0323 17.255 6.157 5.756 0.7412 -0.5902 -0.3199 --------------------------------------------------------------------------------- 1\1\GINC-NODE141\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\30-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M004\\0,2\H,2.41274470 74,-1.2947113424,-1.4765080528\C,2.5587207428,-0.8972143261,-0.4730981 186\H,2.7221219278,-1.7254567119,0.2168186817\H,3.4518027463,-0.272942 8535,-0.47585823\C,1.346922342,-0.0631434472,-0.0462717573\C,0.0606157 478,-0.9562091347,-0.2010240424\H,0.2985157933,-1.8686451571,0.3504209 437\H,-0.035399982,-1.2237320337,-1.254411329\C,-1.2814885565,-0.42220 42329,0.2963370346\H,-1.2152143163,-0.1117367246,1.3406723441\C,-2.349 0852729,-1.4955712335,0.1493727727\H,-2.0721805737,-2.3888466031,0.708 3710704\H,-2.4730752287,-1.7697809432,-0.8987580583\H,-3.3013198005,-1 .1272859113,0.5247191292\C,1.4999380553,0.4465823425,1.3912246396\H,1. 5312904994,-0.3929751663,2.0862896241\H,0.6798033863,1.1050044341,1.66 68994895\H,2.4348294956,0.9987254846,1.4833804403\O,1.1374882345,0.963 167045,-0.9253920511\O,-1.7545468706,0.683339187,-0.4604508681\O,-1.24 14218346,1.8927149823,0.0803726773\H,-0.3756652427,1.9478453459,-0.357 9683397\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0157895\S2=0.75462 6\S2-1=0.\S2A=0.750016\RMSD=6.181e-09\RMSF=2.987e-05\Dipole=0.8388345, -1.2603926,0.6031527\Quadrupole=-0.0023802,-0.18946,0.1918402,3.173912 6,0.1622477,0.5913545\PG=C01 [X(C6H13O3)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 8 days 15 hours 55 minutes 52.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 15:52:13 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "42-mha-r04-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.4127447074,-1.2947113424,-1.4765080528 C,0,2.5587207428,-0.8972143261,-0.4730981186 H,0,2.7221219278,-1.7254567119,0.2168186817 H,0,3.4518027463,-0.2729428535,-0.47585823 C,0,1.346922342,-0.0631434472,-0.0462717573 C,0,0.0606157478,-0.9562091347,-0.2010240424 H,0,0.2985157933,-1.8686451571,0.3504209437 H,0,-0.035399982,-1.2237320337,-1.254411329 C,0,-1.2814885565,-0.4222042329,0.2963370346 H,0,-1.2152143163,-0.1117367246,1.3406723441 C,0,-2.3490852729,-1.4955712335,0.1493727727 H,0,-2.0721805737,-2.3888466031,0.7083710704 H,0,-2.4730752287,-1.7697809432,-0.8987580583 H,0,-3.3013198005,-1.1272859113,0.5247191292 C,0,1.4999380553,0.4465823425,1.3912246396 H,0,1.5312904994,-0.3929751663,2.0862896241 H,0,0.6798033863,1.1050044341,1.6668994895 H,0,2.4348294956,0.9987254846,1.4833804403 O,0,1.1374882345,0.963167045,-0.9253920511 O,0,-1.7545468706,0.683339187,-0.4604508681 O,0,-1.2414218346,1.8927149823,0.0803726773 H,0,-0.3756652427,1.9478453459,-0.3579683397 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5318 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5736 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5329 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.3675 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5277 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.521 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.4208 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4207 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.972 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.0161 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4588 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4522 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8481 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7032 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 108.0745 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.31 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.5293 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.2573 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 103.7407 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.6293 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 104.264 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8211 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 119.1926 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.5627 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.6001 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.8277 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.9515 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.7857 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 113.0218 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.6204 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 107.9695 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 105.304 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.5248 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4953 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.0093 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.4134 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8458 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4972 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.1588 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.3371 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.4786 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 109.0465 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.1536 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5949 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 109.8371 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 101.4386 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.6205 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 177.0779 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.2725 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.3196 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 56.1378 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.2126 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.125 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -63.4176 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.2319 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 52.3415 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -61.7859 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 173.6087 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -70.1482 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 175.7245 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 51.1191 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 169.7003 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 55.5729 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -69.0325 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -63.5444 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.3499 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.2647 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.0587 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.047 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.8677 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 172.4266 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 51.321 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -68.7643 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -53.9684 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -175.2914 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 67.474 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 65.0979 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -56.225 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) -173.4597 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) -178.0862 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 60.5909 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -56.6438 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 58.4183 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -61.5825 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 178.644 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -63.7006 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 176.2985 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 56.525 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -179.6209 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 60.3783 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -59.3952 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -88.112 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) 34.9989 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 152.0468 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) 85.0524 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.412745 -1.294711 -1.476508 2 6 0 2.558721 -0.897214 -0.473098 3 1 0 2.722122 -1.725457 0.216819 4 1 0 3.451803 -0.272943 -0.475858 5 6 0 1.346922 -0.063143 -0.046272 6 6 0 0.060616 -0.956209 -0.201024 7 1 0 0.298516 -1.868645 0.350421 8 1 0 -0.035400 -1.223732 -1.254411 9 6 0 -1.281489 -0.422204 0.296337 10 1 0 -1.215214 -0.111737 1.340672 11 6 0 -2.349085 -1.495571 0.149373 12 1 0 -2.072181 -2.388847 0.708371 13 1 0 -2.473075 -1.769781 -0.898758 14 1 0 -3.301320 -1.127286 0.524719 15 6 0 1.499938 0.446582 1.391225 16 1 0 1.531290 -0.392975 2.086290 17 1 0 0.679803 1.105004 1.666899 18 1 0 2.434829 0.998725 1.483380 19 8 0 1.137488 0.963167 -0.925392 20 8 0 -1.754547 0.683339 -0.460451 21 8 0 -1.241422 1.892715 0.080373 22 1 0 -0.375665 1.947845 -0.357968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089103 0.000000 3 H 1.774433 1.090262 0.000000 4 H 1.767754 1.089641 1.766927 0.000000 5 C 2.167559 1.531767 2.173402 2.158491 0.000000 6 C 2.697027 2.513570 2.801776 3.470236 1.573563 7 H 2.852549 2.594299 2.431506 3.629356 2.125172 8 H 2.459223 2.728832 3.165466 3.697395 2.171954 9 C 4.189464 3.945234 4.211138 4.798188 2.674855 10 H 4.743208 4.260202 4.401108 5.010671 2.913850 11 C 5.035758 4.983178 5.076863 5.961211 3.968702 12 H 5.107385 5.006604 4.864879 6.032731 4.203409 13 H 4.942744 5.124600 5.313807 6.125647 4.269863 14 H 6.056688 5.948836 6.060896 6.880096 4.802560 15 C 3.476954 2.530318 2.755125 2.795262 1.532850 16 H 3.779367 2.803629 2.586215 3.204275 2.165779 17 H 4.317723 3.481207 3.779591 3.764855 2.178204 18 H 3.744500 2.727223 3.017927 2.547546 2.156605 19 O 2.651042 2.384427 3.323313 2.661973 1.367490 20 O 4.723492 4.593755 5.128504 5.293467 3.216814 21 O 5.092789 4.746696 5.368376 5.198637 3.246682 22 H 4.420468 4.088795 4.839402 4.426659 2.666184 6 7 8 9 10 6 C 0.000000 7 H 1.092350 0.000000 8 H 1.091060 1.761505 0.000000 9 C 1.527669 2.142786 2.144762 0.000000 10 H 2.172028 2.521647 3.059895 1.091521 0.000000 11 C 2.494063 2.681305 2.719861 1.521012 2.149385 12 H 2.725485 2.453353 3.059164 2.159317 2.513847 13 H 2.751058 3.041700 2.523276 2.159651 3.057184 14 H 3.443629 3.679512 3.720328 2.151515 2.459463 15 C 2.564123 2.808374 3.485198 3.112861 2.772423 16 H 2.777034 2.590478 3.782190 3.334143 2.859778 17 H 2.849760 3.274307 3.803759 2.838569 2.275516 18 H 3.506548 3.750900 4.305445 4.152004 3.817894 19 O 2.316974 3.217256 2.503287 3.043571 3.438848 20 O 2.459723 3.374197 2.687519 1.420823 2.041340 21 O 3.144973 4.073348 3.598386 2.325317 2.367883 22 H 2.940834 3.939789 3.313351 2.620261 2.798589 11 12 13 14 15 11 C 0.000000 12 H 1.089539 0.000000 13 H 1.090478 1.768282 0.000000 14 H 1.087782 1.770889 1.767789 0.000000 15 C 4.486551 4.611505 5.093243 5.126399 0.000000 16 H 4.474895 4.343635 5.180835 5.131456 1.090392 17 H 4.270837 4.549636 4.978718 4.705001 1.087261 18 H 5.557601 5.691171 6.117740 6.192121 1.089668 19 O 4.399626 4.920076 4.528342 5.116232 2.401029 20 O 2.339447 3.302327 2.593491 2.577097 3.751857 21 O 3.565412 4.406394 3.986169 3.682530 3.365217 22 H 4.001112 4.777252 4.302595 4.335323 2.971759 16 17 18 19 20 16 H 0.000000 17 H 1.773376 0.000000 18 H 1.765421 1.767793 0.000000 19 O 3.326324 2.636203 2.736155 0.000000 20 O 4.294306 3.260289 4.629128 2.942506 0.000000 21 O 4.115339 2.613171 4.035155 2.744965 1.420696 22 H 3.884626 2.434026 3.491457 1.892404 1.873711 21 22 21 O 0.000000 22 H 0.971965 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 1 0 2.423061 -1.301651 -1.449371 2 6 0 2.560724 -0.895666 -0.448187 3 1 0 2.719873 -1.717945 0.249809 4 1 0 3.452968 -0.270193 -0.449202 5 6 0 1.344543 -0.059786 -0.037677 6 6 0 0.060665 -0.955895 -0.194983 7 1 0 0.295497 -1.863407 0.365824 8 1 0 -0.026824 -1.232255 -1.246831 9 6 0 -1.285965 -0.419669 0.287533 10 1 0 -1.228204 -0.100483 1.329743 11 6 0 -2.350960 -1.495704 0.141201 12 1 0 -2.077209 -2.383939 0.709704 13 1 0 -2.466454 -1.778745 -0.905552 14 1 0 -3.306566 -1.125657 0.506101 15 6 0 1.485729 0.462024 1.396690 16 1 0 1.512809 -0.371712 2.098906 17 1 0 0.662605 1.121558 1.660546 18 1 0 2.419142 1.016215 1.491506 19 8 0 1.140565 0.958926 -0.926861 20 8 0 -1.754613 0.678916 -0.482024 21 8 0 -1.247308 1.893438 0.052723 22 1 0 -0.378253 1.946150 -0.379343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3058084 1.1830159 0.9669377 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 511.3048876145 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 = 511.2899327931 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.25D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r04-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 = 0.7546 S= 0.5023 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) = -462.015789521 A.U. after 2 cycles NFock= 2 Conv=0.60D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.10943155D+03 **** Warning!!: The largest beta MO coefficient is 0.10937490D+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= 7.24D+01 1.32D+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= 7.95D+00 2.89D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.35D-01 9.31D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.06D-03 7.90D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.46D-05 6.94D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.33D-07 9.84D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.93D-09 6.81D-06. 46 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.81D-11 6.79D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-12 5.63D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.71D-14 6.48D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.60D-15 2.30D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-14 6.48D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.28D-15 3.96D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 4.66D-15 7.71D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.78D-15 4.49D-09. 2 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 9.19D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 532 with 69 vectors. Isotropic polarizability for W= 0.000000 90.13 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 -- -19.30789 -19.30295 -19.28950 -10.36834 -10.34792 Alpha occ. eigenvalues -- -10.31398 -10.28927 -10.28829 -10.28522 -1.22502 Alpha occ. eigenvalues -- -1.15438 -1.00989 -0.90724 -0.86265 -0.80939 Alpha occ. eigenvalues -- -0.80248 -0.70396 -0.65611 -0.63210 -0.59016 Alpha occ. eigenvalues -- -0.57725 -0.57176 -0.53355 -0.52783 -0.52175 Alpha occ. eigenvalues -- -0.50614 -0.49242 -0.48267 -0.47415 -0.47106 Alpha occ. eigenvalues -- -0.46331 -0.45870 -0.43545 -0.39654 -0.38208 Alpha occ. eigenvalues -- -0.36735 -0.35259 Alpha virt. eigenvalues -- 0.02504 0.03315 0.03540 0.04280 0.05085 Alpha virt. eigenvalues -- 0.05330 0.05749 0.05984 0.06532 0.07547 Alpha virt. eigenvalues -- 0.07623 0.07997 0.09466 0.10240 0.10587 Alpha virt. eigenvalues -- 0.10837 0.10930 0.11636 0.12109 0.12190 Alpha virt. eigenvalues -- 0.12788 0.13326 0.13383 0.13918 0.14053 Alpha virt. eigenvalues -- 0.14519 0.14901 0.15193 0.15787 0.16360 Alpha virt. eigenvalues -- 0.16767 0.17811 0.17851 0.18105 0.19046 Alpha virt. eigenvalues -- 0.19612 0.20316 0.21045 0.21446 0.21893 Alpha virt. eigenvalues -- 0.22348 0.22765 0.23105 0.23928 0.24105 Alpha virt. eigenvalues -- 0.24549 0.25275 0.25888 0.26086 0.26356 Alpha virt. eigenvalues -- 0.26624 0.26952 0.27497 0.27876 0.28190 Alpha virt. eigenvalues -- 0.28759 0.29232 0.29920 0.30465 0.30540 Alpha virt. eigenvalues -- 0.31197 0.31924 0.32345 0.32789 0.33238 Alpha virt. eigenvalues -- 0.33845 0.34266 0.35139 0.35375 0.35985 Alpha virt. eigenvalues -- 0.36129 0.36983 0.37353 0.37553 0.38008 Alpha virt. eigenvalues -- 0.38907 0.39160 0.39354 0.39617 0.40164 Alpha virt. eigenvalues -- 0.40330 0.40998 0.41285 0.42063 0.42225 Alpha virt. eigenvalues -- 0.42674 0.42899 0.43355 0.43647 0.44020 Alpha virt. eigenvalues -- 0.44768 0.45105 0.45400 0.45643 0.46415 Alpha virt. eigenvalues -- 0.46744 0.47185 0.47559 0.47657 0.48124 Alpha virt. eigenvalues -- 0.48273 0.48906 0.49757 0.50326 0.50636 Alpha virt. eigenvalues -- 0.51151 0.52142 0.52531 0.52748 0.53093 Alpha virt. eigenvalues -- 0.53930 0.54615 0.55351 0.55854 0.56048 Alpha virt. eigenvalues -- 0.56778 0.57438 0.57721 0.57893 0.58855 Alpha virt. eigenvalues -- 0.59169 0.60086 0.60433 0.61218 0.61845 Alpha virt. eigenvalues -- 0.62340 0.63055 0.63504 0.63578 0.64329 Alpha virt. eigenvalues -- 0.64839 0.65591 0.66190 0.67166 0.68420 Alpha virt. eigenvalues -- 0.68712 0.68872 0.69860 0.70614 0.71161 Alpha virt. eigenvalues -- 0.71845 0.72172 0.73834 0.73885 0.74608 Alpha virt. eigenvalues -- 0.75230 0.75819 0.76764 0.77192 0.78044 Alpha virt. eigenvalues -- 0.78859 0.79611 0.79701 0.80496 0.81052 Alpha virt. eigenvalues -- 0.81722 0.81953 0.82308 0.83256 0.83577 Alpha virt. eigenvalues -- 0.83827 0.85107 0.85732 0.86324 0.86871 Alpha virt. eigenvalues -- 0.87398 0.87603 0.88568 0.89723 0.90187 Alpha virt. eigenvalues -- 0.90446 0.90863 0.91988 0.92387 0.92957 Alpha virt. eigenvalues -- 0.93158 0.93897 0.94022 0.94686 0.95687 Alpha virt. eigenvalues -- 0.96117 0.96479 0.96999 0.97978 0.98162 Alpha virt. eigenvalues -- 0.99003 0.99952 1.00237 1.00700 1.01473 Alpha virt. eigenvalues -- 1.02284 1.02421 1.03214 1.04340 1.04478 Alpha virt. eigenvalues -- 1.05347 1.05903 1.06767 1.07472 1.07594 Alpha virt. eigenvalues -- 1.08325 1.08734 1.09647 1.10972 1.11192 Alpha virt. eigenvalues -- 1.11427 1.12759 1.12891 1.13258 1.13591 Alpha virt. eigenvalues -- 1.14756 1.15140 1.15495 1.16434 1.16925 Alpha virt. eigenvalues -- 1.17919 1.18060 1.19088 1.19162 1.20199 Alpha virt. eigenvalues -- 1.21093 1.21824 1.22671 1.23602 1.24252 Alpha virt. eigenvalues -- 1.24966 1.25514 1.26279 1.26958 1.28070 Alpha virt. eigenvalues -- 1.28695 1.29564 1.29665 1.30262 1.31013 Alpha virt. eigenvalues -- 1.32128 1.33615 1.34111 1.34793 1.35335 Alpha virt. eigenvalues -- 1.35562 1.35880 1.36632 1.36940 1.38191 Alpha virt. eigenvalues -- 1.39393 1.40295 1.40648 1.40950 1.41532 Alpha virt. eigenvalues -- 1.41841 1.42945 1.43459 1.44843 1.45589 Alpha virt. eigenvalues -- 1.46340 1.47021 1.48072 1.48858 1.49063 Alpha virt. eigenvalues -- 1.49872 1.50353 1.52209 1.52794 1.53178 Alpha virt. eigenvalues -- 1.54278 1.54982 1.55208 1.56137 1.56429 Alpha virt. eigenvalues -- 1.57523 1.57733 1.58535 1.59233 1.59812 Alpha virt. eigenvalues -- 1.60159 1.61005 1.61664 1.62309 1.62424 Alpha virt. eigenvalues -- 1.62883 1.62912 1.64190 1.64620 1.65360 Alpha virt. eigenvalues -- 1.66229 1.66611 1.66957 1.68039 1.68872 Alpha virt. eigenvalues -- 1.69780 1.70022 1.70725 1.71729 1.72735 Alpha virt. eigenvalues -- 1.73317 1.74815 1.76170 1.76470 1.76827 Alpha virt. eigenvalues -- 1.77073 1.77718 1.78527 1.79156 1.79653 Alpha virt. eigenvalues -- 1.80083 1.82094 1.82304 1.83000 1.83697 Alpha virt. eigenvalues -- 1.84914 1.85652 1.86123 1.87169 1.88610 Alpha virt. eigenvalues -- 1.89035 1.89750 1.90399 1.91843 1.92591 Alpha virt. eigenvalues -- 1.93427 1.94328 1.95358 1.95855 1.96886 Alpha virt. eigenvalues -- 1.97752 1.98360 1.99967 2.01021 2.01362 Alpha virt. eigenvalues -- 2.01775 2.03620 2.04916 2.05237 2.05872 Alpha virt. eigenvalues -- 2.06226 2.07977 2.08259 2.09736 2.10036 Alpha virt. eigenvalues -- 2.11347 2.12727 2.13419 2.14364 2.15216 Alpha virt. eigenvalues -- 2.16918 2.18022 2.18504 2.18723 2.19215 Alpha virt. eigenvalues -- 2.21353 2.21961 2.22831 2.24243 2.25206 Alpha virt. eigenvalues -- 2.26694 2.27825 2.28877 2.29652 2.31106 Alpha virt. eigenvalues -- 2.32376 2.33733 2.35868 2.36045 2.37515 Alpha virt. eigenvalues -- 2.38786 2.40527 2.41356 2.42124 2.43099 Alpha virt. eigenvalues -- 2.45139 2.46356 2.48022 2.49751 2.51278 Alpha virt. eigenvalues -- 2.52548 2.54197 2.54413 2.55265 2.56359 Alpha virt. eigenvalues -- 2.58732 2.60407 2.62298 2.64442 2.65741 Alpha virt. eigenvalues -- 2.68018 2.68592 2.69626 2.71748 2.73704 Alpha virt. eigenvalues -- 2.74510 2.77324 2.77862 2.79254 2.83106 Alpha virt. eigenvalues -- 2.86055 2.88023 2.89065 2.90548 2.91606 Alpha virt. eigenvalues -- 2.95278 2.97202 2.98902 2.99862 3.02116 Alpha virt. eigenvalues -- 3.03375 3.05377 3.05867 3.08693 3.11111 Alpha virt. eigenvalues -- 3.12273 3.13658 3.16717 3.17855 3.22095 Alpha virt. eigenvalues -- 3.22523 3.23252 3.25415 3.26731 3.28511 Alpha virt. eigenvalues -- 3.29449 3.30423 3.32037 3.33721 3.35322 Alpha virt. eigenvalues -- 3.35467 3.36247 3.38467 3.41651 3.42181 Alpha virt. eigenvalues -- 3.44290 3.45072 3.45251 3.46248 3.48001 Alpha virt. eigenvalues -- 3.48397 3.50647 3.50992 3.52004 3.53474 Alpha virt. eigenvalues -- 3.54251 3.54640 3.55542 3.56403 3.56526 Alpha virt. eigenvalues -- 3.58738 3.59654 3.60364 3.61638 3.62478 Alpha virt. eigenvalues -- 3.63553 3.64987 3.66735 3.67608 3.67801 Alpha virt. eigenvalues -- 3.68420 3.70568 3.71211 3.71563 3.74101 Alpha virt. eigenvalues -- 3.74618 3.75586 3.76402 3.77214 3.79500 Alpha virt. eigenvalues -- 3.79727 3.81458 3.82689 3.83286 3.85116 Alpha virt. eigenvalues -- 3.85360 3.88759 3.89601 3.91336 3.92493 Alpha virt. eigenvalues -- 3.93453 3.93592 3.95178 3.95624 3.96218 Alpha virt. eigenvalues -- 3.98218 3.98964 4.00796 4.01067 4.02507 Alpha virt. eigenvalues -- 4.03333 4.03667 4.04559 4.05800 4.06564 Alpha virt. eigenvalues -- 4.07840 4.10272 4.11048 4.11718 4.13362 Alpha virt. eigenvalues -- 4.14093 4.14742 4.17124 4.17788 4.17982 Alpha virt. eigenvalues -- 4.20749 4.21614 4.22396 4.23033 4.24115 Alpha virt. eigenvalues -- 4.26273 4.26808 4.28259 4.30407 4.31120 Alpha virt. eigenvalues -- 4.31571 4.33030 4.36794 4.37943 4.39549 Alpha virt. eigenvalues -- 4.39878 4.41570 4.42838 4.44747 4.45515 Alpha virt. eigenvalues -- 4.47861 4.49718 4.51342 4.51982 4.52912 Alpha virt. eigenvalues -- 4.54928 4.56954 4.57666 4.59507 4.60351 Alpha virt. eigenvalues -- 4.61219 4.61977 4.64394 4.64661 4.65992 Alpha virt. eigenvalues -- 4.66635 4.68265 4.69089 4.70081 4.72822 Alpha virt. eigenvalues -- 4.73646 4.74905 4.77619 4.79597 4.79764 Alpha virt. eigenvalues -- 4.80390 4.82703 4.85292 4.87200 4.88088 Alpha virt. eigenvalues -- 4.90081 4.91090 4.92419 4.92786 4.94831 Alpha virt. eigenvalues -- 4.97458 4.98949 4.99564 5.01617 5.04207 Alpha virt. eigenvalues -- 5.04464 5.05016 5.07444 5.08850 5.09216 Alpha virt. eigenvalues -- 5.10249 5.12181 5.13280 5.13698 5.15732 Alpha virt. eigenvalues -- 5.16708 5.17179 5.17753 5.20063 5.21687 Alpha virt. eigenvalues -- 5.22533 5.23379 5.24479 5.26076 5.27559 Alpha virt. eigenvalues -- 5.28642 5.29367 5.31429 5.32504 5.34710 Alpha virt. eigenvalues -- 5.36756 5.37792 5.40074 5.40816 5.43727 Alpha virt. eigenvalues -- 5.45328 5.46664 5.48383 5.50275 5.52141 Alpha virt. eigenvalues -- 5.54152 5.56230 5.57395 5.60221 5.60655 Alpha virt. eigenvalues -- 5.62059 5.64148 5.68241 5.71670 5.78551 Alpha virt. eigenvalues -- 5.83951 5.84322 5.86342 5.87863 5.89402 Alpha virt. eigenvalues -- 5.91053 5.93021 5.94377 5.96462 5.98763 Alpha virt. eigenvalues -- 6.00834 6.03583 6.07407 6.09542 6.11356 Alpha virt. eigenvalues -- 6.11795 6.20056 6.33235 6.36286 6.39470 Alpha virt. eigenvalues -- 6.46754 6.50730 6.52530 6.53643 6.53791 Alpha virt. eigenvalues -- 6.58656 6.59704 6.60876 6.62710 6.63935 Alpha virt. eigenvalues -- 6.65710 6.69225 6.72459 6.75443 6.76696 Alpha virt. eigenvalues -- 6.77438 6.79352 6.82617 6.83818 6.88270 Alpha virt. eigenvalues -- 6.96077 7.01980 7.04263 7.08413 7.10169 Alpha virt. eigenvalues -- 7.10806 7.13794 7.14928 7.17685 7.21909 Alpha virt. eigenvalues -- 7.27423 7.32302 7.44324 7.45734 7.51769 Alpha virt. eigenvalues -- 7.58913 7.62159 7.70544 7.79563 7.83669 Alpha virt. eigenvalues -- 8.27999 8.43099 15.42449 15.69757 15.91627 Alpha virt. eigenvalues -- 17.33416 17.74577 17.80667 17.86019 18.35340 Alpha virt. eigenvalues -- 19.37195 Beta occ. eigenvalues -- -19.30285 -19.28948 -19.28867 -10.36867 -10.34800 Beta occ. eigenvalues -- -10.31176 -10.28877 -10.28802 -10.28512 -1.22460 Beta occ. eigenvalues -- -1.10464 -1.00952 -0.89486 -0.85959 -0.80762 Beta occ. eigenvalues -- -0.79849 -0.70121 -0.64668 -0.62911 -0.57570 Beta occ. eigenvalues -- -0.56991 -0.56289 -0.52911 -0.52585 -0.51336 Beta occ. eigenvalues -- -0.49499 -0.49162 -0.47883 -0.46589 -0.46290 Beta occ. eigenvalues -- -0.45732 -0.44088 -0.42496 -0.37166 -0.36088 Beta occ. eigenvalues -- -0.35204 Beta virt. eigenvalues -- -0.08030 0.02529 0.03390 0.03554 0.04315 Beta virt. eigenvalues -- 0.05115 0.05344 0.05797 0.05990 0.06558 Beta virt. eigenvalues -- 0.07569 0.07649 0.08015 0.09479 0.10357 Beta virt. eigenvalues -- 0.10633 0.10872 0.10965 0.11663 0.12126 Beta virt. eigenvalues -- 0.12321 0.12843 0.13377 0.13428 0.13958 Beta virt. eigenvalues -- 0.14145 0.14538 0.14938 0.15223 0.15852 Beta virt. eigenvalues -- 0.16394 0.16811 0.17846 0.17883 0.18137 Beta virt. eigenvalues -- 0.19070 0.19661 0.20345 0.21084 0.21501 Beta virt. eigenvalues -- 0.21983 0.22414 0.22869 0.23231 0.24097 Beta virt. eigenvalues -- 0.24118 0.24609 0.25328 0.26051 0.26189 Beta virt. eigenvalues -- 0.26413 0.26675 0.27073 0.27581 0.28148 Beta virt. eigenvalues -- 0.28534 0.28832 0.29320 0.30021 0.30494 Beta virt. eigenvalues -- 0.30651 0.31283 0.32003 0.32371 0.32897 Beta virt. eigenvalues -- 0.33256 0.33886 0.34340 0.35166 0.35424 Beta virt. eigenvalues -- 0.36095 0.36156 0.37080 0.37415 0.37588 Beta virt. eigenvalues -- 0.38123 0.39001 0.39315 0.39388 0.39808 Beta virt. eigenvalues -- 0.40208 0.40464 0.41152 0.41364 0.42100 Beta virt. eigenvalues -- 0.42323 0.42725 0.42953 0.43409 0.43714 Beta virt. eigenvalues -- 0.44095 0.44819 0.45135 0.45410 0.45703 Beta virt. eigenvalues -- 0.46543 0.46875 0.47262 0.47573 0.47738 Beta virt. eigenvalues -- 0.48227 0.48316 0.49092 0.49799 0.50373 Beta virt. eigenvalues -- 0.50670 0.51201 0.52224 0.52521 0.52832 Beta virt. eigenvalues -- 0.53186 0.53973 0.54655 0.55420 0.55874 Beta virt. eigenvalues -- 0.56115 0.56821 0.57475 0.57772 0.57993 Beta virt. eigenvalues -- 0.58958 0.59217 0.60222 0.60516 0.61249 Beta virt. eigenvalues -- 0.61911 0.62370 0.63088 0.63568 0.63654 Beta virt. eigenvalues -- 0.64613 0.64987 0.65760 0.66249 0.67231 Beta virt. eigenvalues -- 0.68522 0.68746 0.68959 0.69926 0.70838 Beta virt. eigenvalues -- 0.71247 0.71953 0.72230 0.73864 0.73920 Beta virt. eigenvalues -- 0.74680 0.75321 0.75873 0.76789 0.77221 Beta virt. eigenvalues -- 0.78080 0.78931 0.79662 0.79809 0.80592 Beta virt. eigenvalues -- 0.81095 0.81741 0.82007 0.82376 0.83301 Beta virt. eigenvalues -- 0.83586 0.83873 0.85103 0.85756 0.86356 Beta virt. eigenvalues -- 0.86905 0.87393 0.87638 0.88629 0.89758 Beta virt. eigenvalues -- 0.90254 0.90473 0.90879 0.92068 0.92398 Beta virt. eigenvalues -- 0.92971 0.93211 0.93932 0.94113 0.94772 Beta virt. eigenvalues -- 0.95757 0.96215 0.96487 0.97062 0.98039 Beta virt. eigenvalues -- 0.98285 0.99013 1.00013 1.00252 1.00808 Beta virt. eigenvalues -- 1.01602 1.02273 1.02477 1.03294 1.04414 Beta virt. eigenvalues -- 1.04563 1.05377 1.05931 1.06772 1.07501 Beta virt. eigenvalues -- 1.07661 1.08383 1.08778 1.09739 1.11032 Beta virt. eigenvalues -- 1.11232 1.11564 1.12825 1.12937 1.13300 Beta virt. eigenvalues -- 1.13711 1.14804 1.15277 1.15706 1.16512 Beta virt. eigenvalues -- 1.17001 1.17985 1.18107 1.19097 1.19247 Beta virt. eigenvalues -- 1.20214 1.21128 1.21894 1.22842 1.23621 Beta virt. eigenvalues -- 1.24383 1.25021 1.25575 1.26350 1.27097 Beta virt. eigenvalues -- 1.28179 1.28768 1.29601 1.29736 1.30301 Beta virt. eigenvalues -- 1.31109 1.32260 1.33848 1.34220 1.34848 Beta virt. eigenvalues -- 1.35440 1.35605 1.36090 1.36721 1.37049 Beta virt. eigenvalues -- 1.38232 1.39600 1.40364 1.40724 1.41234 Beta virt. eigenvalues -- 1.41668 1.41956 1.43004 1.43539 1.44950 Beta virt. eigenvalues -- 1.45657 1.46419 1.47072 1.48133 1.48924 Beta virt. eigenvalues -- 1.49102 1.50177 1.50453 1.52343 1.52951 Beta virt. eigenvalues -- 1.53189 1.54326 1.55027 1.55263 1.56181 Beta virt. eigenvalues -- 1.56454 1.57572 1.57766 1.58583 1.59283 Beta virt. eigenvalues -- 1.59845 1.60193 1.61071 1.61762 1.62336 Beta virt. eigenvalues -- 1.62529 1.62957 1.62969 1.64222 1.64721 Beta virt. eigenvalues -- 1.65407 1.66340 1.66698 1.66997 1.68119 Beta virt. eigenvalues -- 1.68988 1.69888 1.70065 1.70763 1.71787 Beta virt. eigenvalues -- 1.72866 1.73447 1.74889 1.76215 1.76530 Beta virt. eigenvalues -- 1.76864 1.77180 1.77784 1.78566 1.79215 Beta virt. eigenvalues -- 1.79728 1.80112 1.82186 1.82410 1.83089 Beta virt. eigenvalues -- 1.83824 1.84986 1.85806 1.86277 1.87243 Beta virt. eigenvalues -- 1.88663 1.89180 1.89909 1.90531 1.91901 Beta virt. eigenvalues -- 1.92677 1.93564 1.94416 1.95640 1.95959 Beta virt. eigenvalues -- 1.97019 1.97932 1.98431 2.00228 2.01285 Beta virt. eigenvalues -- 2.01481 2.01956 2.03766 2.04983 2.05537 Beta virt. eigenvalues -- 2.06028 2.06311 2.08104 2.08497 2.09930 Beta virt. eigenvalues -- 2.10112 2.11450 2.12779 2.13544 2.14488 Beta virt. eigenvalues -- 2.15459 2.17010 2.18087 2.18616 2.18949 Beta virt. eigenvalues -- 2.19353 2.21488 2.22093 2.23043 2.24346 Beta virt. eigenvalues -- 2.25335 2.26850 2.28041 2.29092 2.29732 Beta virt. eigenvalues -- 2.31285 2.32745 2.33955 2.35974 2.36235 Beta virt. eigenvalues -- 2.37773 2.38871 2.40667 2.41628 2.42302 Beta virt. eigenvalues -- 2.43243 2.45464 2.46555 2.48314 2.49935 Beta virt. eigenvalues -- 2.51476 2.52915 2.54636 2.54888 2.55534 Beta virt. eigenvalues -- 2.56571 2.59046 2.61279 2.62873 2.64567 Beta virt. eigenvalues -- 2.66227 2.68412 2.68883 2.70012 2.71986 Beta virt. eigenvalues -- 2.74302 2.74822 2.77533 2.78596 2.79417 Beta virt. eigenvalues -- 2.83291 2.86444 2.88427 2.89663 2.90710 Beta virt. eigenvalues -- 2.92309 2.96006 2.97905 2.99107 3.00200 Beta virt. eigenvalues -- 3.02472 3.03827 3.05894 3.06227 3.09085 Beta virt. eigenvalues -- 3.11490 3.12542 3.13875 3.16871 3.18038 Beta virt. eigenvalues -- 3.22232 3.22623 3.23320 3.25498 3.26876 Beta virt. eigenvalues -- 3.28663 3.29577 3.30558 3.32115 3.33819 Beta virt. eigenvalues -- 3.35439 3.35583 3.36500 3.38571 3.41747 Beta virt. eigenvalues -- 3.42281 3.44394 3.45225 3.45365 3.46339 Beta virt. eigenvalues -- 3.48106 3.48520 3.50742 3.51084 3.52093 Beta virt. eigenvalues -- 3.53612 3.54342 3.54815 3.55657 3.56534 Beta virt. eigenvalues -- 3.56632 3.58873 3.59751 3.60441 3.61728 Beta virt. eigenvalues -- 3.62629 3.63647 3.65080 3.66896 3.67784 Beta virt. eigenvalues -- 3.67962 3.68669 3.70647 3.71367 3.71650 Beta virt. eigenvalues -- 3.74223 3.74759 3.75689 3.76484 3.77278 Beta virt. eigenvalues -- 3.79592 3.79848 3.81629 3.82783 3.83366 Beta virt. eigenvalues -- 3.85193 3.85587 3.88973 3.89720 3.91511 Beta virt. eigenvalues -- 3.92647 3.93578 3.93721 3.95375 3.95756 Beta virt. eigenvalues -- 3.96393 3.98348 3.99070 4.01076 4.01166 Beta virt. eigenvalues -- 4.02585 4.03412 4.03828 4.04651 4.05876 Beta virt. eigenvalues -- 4.06698 4.07972 4.10393 4.11135 4.11826 Beta virt. eigenvalues -- 4.13487 4.14233 4.14909 4.17453 4.17939 Beta virt. eigenvalues -- 4.18143 4.20948 4.21786 4.22530 4.23331 Beta virt. eigenvalues -- 4.24245 4.26373 4.26985 4.28425 4.30533 Beta virt. eigenvalues -- 4.31185 4.31799 4.33706 4.36963 4.38053 Beta virt. eigenvalues -- 4.39654 4.40080 4.42334 4.42905 4.44840 Beta virt. eigenvalues -- 4.45617 4.47963 4.49811 4.51433 4.52112 Beta virt. eigenvalues -- 4.53012 4.55089 4.57080 4.57719 4.59643 Beta virt. eigenvalues -- 4.60453 4.61267 4.62050 4.64522 4.64761 Beta virt. eigenvalues -- 4.66061 4.66742 4.68376 4.69262 4.70298 Beta virt. eigenvalues -- 4.73009 4.73757 4.75020 4.77813 4.79820 Beta virt. eigenvalues -- 4.79938 4.80481 4.82794 4.86036 4.87336 Beta virt. eigenvalues -- 4.88142 4.90229 4.91460 4.92584 4.93009 Beta virt. eigenvalues -- 4.94947 4.97621 4.99117 4.99626 5.01672 Beta virt. eigenvalues -- 5.04307 5.04888 5.05193 5.07629 5.09262 Beta virt. eigenvalues -- 5.09370 5.10406 5.12248 5.13379 5.13788 Beta virt. eigenvalues -- 5.15829 5.17166 5.17349 5.17857 5.20383 Beta virt. eigenvalues -- 5.21916 5.22675 5.23589 5.24660 5.26151 Beta virt. eigenvalues -- 5.27790 5.28923 5.29650 5.31603 5.32630 Beta virt. eigenvalues -- 5.34797 5.36917 5.38577 5.40306 5.41064 Beta virt. eigenvalues -- 5.43969 5.45545 5.46877 5.48664 5.50642 Beta virt. eigenvalues -- 5.52289 5.54333 5.56417 5.57544 5.60341 Beta virt. eigenvalues -- 5.60805 5.62151 5.64297 5.68348 5.71775 Beta virt. eigenvalues -- 5.78699 5.84109 5.84515 5.86435 5.87953 Beta virt. eigenvalues -- 5.89445 5.91130 5.93161 5.94474 5.96565 Beta virt. eigenvalues -- 5.98813 6.01038 6.03831 6.07509 6.09727 Beta virt. eigenvalues -- 6.11769 6.13648 6.20307 6.33547 6.36688 Beta virt. eigenvalues -- 6.39669 6.47079 6.51069 6.53097 6.53860 Beta virt. eigenvalues -- 6.55771 6.59812 6.61350 6.61831 6.63468 Beta virt. eigenvalues -- 6.64938 6.67547 6.69919 6.73267 6.76008 Beta virt. eigenvalues -- 6.78070 6.79940 6.82040 6.84354 6.85795 Beta virt. eigenvalues -- 6.89654 6.96268 7.02384 7.04800 7.08522 Beta virt. eigenvalues -- 7.10672 7.12822 7.14700 7.19784 7.21058 Beta virt. eigenvalues -- 7.25023 7.28327 7.32449 7.44697 7.46154 Beta virt. eigenvalues -- 7.57249 7.61751 7.64246 7.70794 7.79631 Beta virt. eigenvalues -- 7.83839 8.28037 8.43122 15.42567 15.72622 Beta virt. eigenvalues -- 15.91683 17.33492 17.74664 17.80771 17.86068 Beta virt. eigenvalues -- 18.35429 19.37327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.434931 0.497797 -0.007728 -0.014012 -0.082776 -0.022892 2 C 0.497797 6.951551 0.444041 0.424196 -0.544152 -0.032787 3 H -0.007728 0.444041 0.385961 0.006368 -0.030695 -0.014860 4 H -0.014012 0.424196 0.006368 0.396416 -0.048551 0.007158 5 C -0.082776 -0.544152 -0.030695 -0.048551 6.299573 -0.356666 6 C -0.022892 -0.032787 -0.014860 0.007158 -0.356666 6.365398 7 H 0.010650 0.003934 -0.019753 -0.003997 -0.089355 0.247552 8 H -0.047421 -0.132309 -0.002574 -0.002523 -0.083732 0.448384 9 C 0.010620 0.001243 -0.000014 -0.001953 -0.007508 -0.118955 10 H -0.000429 -0.002381 0.000013 -0.000211 0.022239 -0.057806 11 C 0.000107 -0.007839 -0.001131 0.000239 -0.002894 0.032684 12 H -0.000341 -0.001593 0.000495 -0.000026 0.004103 0.003891 13 H -0.000126 -0.001863 -0.000392 -0.000008 0.005054 -0.007732 14 H 0.000200 0.001092 -0.000077 0.000021 -0.002672 0.000431 15 C -0.006306 -0.116003 -0.011377 -0.041088 -0.356553 -0.078345 16 H -0.006496 -0.027055 -0.001240 0.000586 0.081520 0.013092 17 H 0.000507 0.023887 0.004470 -0.002249 -0.148691 -0.048328 18 H 0.002007 -0.051963 -0.010569 -0.016371 -0.074811 0.020671 19 O 0.015533 0.083819 -0.000849 0.003279 -0.923664 0.249586 20 O -0.000604 -0.004418 -0.000314 0.000894 0.013979 0.176239 21 O 0.000682 -0.000964 -0.000097 -0.000617 0.020155 -0.055582 22 H -0.001074 -0.012507 -0.000412 -0.000156 -0.028280 0.032980 7 8 9 10 11 12 1 H 0.010650 -0.047421 0.010620 -0.000429 0.000107 -0.000341 2 C 0.003934 -0.132309 0.001243 -0.002381 -0.007839 -0.001593 3 H -0.019753 -0.002574 -0.000014 0.000013 -0.001131 0.000495 4 H -0.003997 -0.002523 -0.001953 -0.000211 0.000239 -0.000026 5 C -0.089355 -0.083732 -0.007508 0.022239 -0.002894 0.004103 6 C 0.247552 0.448384 -0.118955 -0.057806 0.032684 0.003891 7 H 0.557039 -0.082305 0.028180 -0.017424 0.044677 -0.015817 8 H -0.082305 0.678952 -0.142089 0.035151 -0.081610 0.005004 9 C 0.028180 -0.142089 5.891934 0.429284 -0.436201 0.020999 10 H -0.017424 0.035151 0.429284 0.602419 -0.171544 0.008907 11 C 0.044677 -0.081610 -0.436201 -0.171544 6.556259 0.361534 12 H -0.015817 0.005004 0.020999 0.008907 0.361534 0.368222 13 H 0.009554 -0.025532 -0.057675 -0.012278 0.426377 -0.002504 14 H 0.003181 -0.010797 -0.065897 -0.041074 0.470616 -0.022078 15 C -0.011252 0.049107 -0.040786 -0.008313 -0.009058 0.006016 16 H -0.008016 0.010867 -0.017730 0.004553 -0.000782 0.000246 17 H -0.013010 0.006193 -0.019983 -0.015643 -0.004277 0.001967 18 H 0.012030 0.000743 0.010572 0.005308 -0.000538 -0.000390 19 O 0.009319 -0.000980 -0.004747 -0.004314 -0.003480 0.000074 20 O -0.011224 0.013515 -0.296565 -0.106805 0.089909 -0.013901 21 O 0.003703 -0.004390 0.014950 -0.025006 -0.005337 0.000976 22 H 0.000618 0.002883 -0.021075 0.007556 0.007962 0.000127 13 14 15 16 17 18 1 H -0.000126 0.000200 -0.006306 -0.006496 0.000507 0.002007 2 C -0.001863 0.001092 -0.116003 -0.027055 0.023887 -0.051963 3 H -0.000392 -0.000077 -0.011377 -0.001240 0.004470 -0.010569 4 H -0.000008 0.000021 -0.041088 0.000586 -0.002249 -0.016371 5 C 0.005054 -0.002672 -0.356553 0.081520 -0.148691 -0.074811 6 C -0.007732 0.000431 -0.078345 0.013092 -0.048328 0.020671 7 H 0.009554 0.003181 -0.011252 -0.008016 -0.013010 0.012030 8 H -0.025532 -0.010797 0.049107 0.010867 0.006193 0.000743 9 C -0.057675 -0.065897 -0.040786 -0.017730 -0.019983 0.010572 10 H -0.012278 -0.041074 -0.008313 0.004553 -0.015643 0.005308 11 C 0.426377 0.470616 -0.009058 -0.000782 -0.004277 -0.000538 12 H -0.002504 -0.022078 0.006016 0.000246 0.001967 -0.000390 13 H 0.390211 -0.001344 -0.001820 -0.000155 -0.001012 0.000095 14 H -0.001344 0.407544 -0.002396 -0.000117 -0.000715 0.000002 15 C -0.001820 -0.002396 6.592527 0.301240 0.443755 0.502213 16 H -0.000155 -0.000117 0.301240 0.375139 -0.027629 -0.008569 17 H -0.001012 -0.000715 0.443755 -0.027629 0.519054 -0.064048 18 H 0.000095 0.000002 0.502213 -0.008569 -0.064048 0.504729 19 O -0.000364 0.000100 0.106273 -0.011156 0.043088 -0.017106 20 O 0.023615 0.034453 0.004672 0.002710 0.002862 -0.003984 21 O -0.003042 -0.002446 0.001640 -0.002084 -0.033705 0.010288 22 H 0.000069 -0.000469 0.010205 0.000204 -0.008625 0.000175 19 20 21 22 1 H 0.015533 -0.000604 0.000682 -0.001074 2 C 0.083819 -0.004418 -0.000964 -0.012507 3 H -0.000849 -0.000314 -0.000097 -0.000412 4 H 0.003279 0.000894 -0.000617 -0.000156 5 C -0.923664 0.013979 0.020155 -0.028280 6 C 0.249586 0.176239 -0.055582 0.032980 7 H 0.009319 -0.011224 0.003703 0.000618 8 H -0.000980 0.013515 -0.004390 0.002883 9 C -0.004747 -0.296565 0.014950 -0.021075 10 H -0.004314 -0.106805 -0.025006 0.007556 11 C -0.003480 0.089909 -0.005337 0.007962 12 H 0.000074 -0.013901 0.000976 0.000127 13 H -0.000364 0.023615 -0.003042 0.000069 14 H 0.000100 0.034453 -0.002446 -0.000469 15 C 0.106273 0.004672 0.001640 0.010205 16 H -0.011156 0.002710 -0.002084 0.000204 17 H 0.043088 0.002862 -0.033705 -0.008625 18 H -0.017106 -0.003984 0.010288 0.000175 19 O 9.446108 0.001856 -0.027440 0.010628 20 O 0.001856 8.803478 -0.223034 0.028137 21 O -0.027440 -0.223034 8.664132 0.134231 22 H 0.010628 0.028137 0.134231 0.552103 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006917 -0.000862 -0.000286 -0.000345 -0.002833 -0.003686 2 C -0.000862 0.000211 -0.000147 0.000222 0.015327 0.001425 3 H -0.000286 -0.000147 0.010549 -0.007032 -0.006639 0.009782 4 H -0.000345 0.000222 -0.007032 0.009311 0.001337 -0.006020 5 C -0.002833 0.015327 -0.006639 0.001337 0.212260 -0.125224 6 C -0.003686 0.001425 0.009782 -0.006020 -0.125224 0.236969 7 H 0.000001 -0.006145 -0.005050 0.001750 0.063222 -0.045996 8 H -0.002205 -0.001108 0.001484 -0.000948 -0.021070 0.020062 9 C -0.000051 0.003269 -0.000287 0.001061 -0.043613 0.028555 10 H -0.000067 -0.000155 0.000027 -0.000008 -0.001391 0.001992 11 C 0.000105 0.000419 -0.000215 0.000097 -0.001783 -0.002343 12 H 0.000035 -0.000070 0.000019 -0.000024 0.001938 -0.002924 13 H 0.000028 0.000053 -0.000095 0.000048 0.001456 -0.002024 14 H -0.000040 0.000388 0.000124 -0.000009 -0.004766 0.002942 15 C 0.001541 0.004125 -0.002538 0.000857 -0.007782 -0.006428 16 H -0.000255 -0.000894 0.000927 -0.001039 0.000553 0.007546 17 H 0.000590 0.001614 -0.000058 0.000109 -0.000430 -0.009777 18 H -0.000033 -0.000103 -0.000359 -0.000160 -0.001028 0.001597 19 O -0.000399 -0.005701 -0.001711 0.004187 -0.214666 0.051164 20 O 0.000041 -0.000610 -0.000188 0.000053 0.004705 -0.003687 21 O 0.000005 -0.000037 -0.000013 0.000009 -0.000836 -0.000262 22 H -0.000040 -0.000507 -0.000139 0.000053 -0.000409 -0.001503 7 8 9 10 11 12 1 H 0.000001 -0.002205 -0.000051 -0.000067 0.000105 0.000035 2 C -0.006145 -0.001108 0.003269 -0.000155 0.000419 -0.000070 3 H -0.005050 0.001484 -0.000287 0.000027 -0.000215 0.000019 4 H 0.001750 -0.000948 0.001061 -0.000008 0.000097 -0.000024 5 C 0.063222 -0.021070 -0.043613 -0.001391 -0.001783 0.001938 6 C -0.045996 0.020062 0.028555 0.001992 -0.002343 -0.002924 7 H 0.023983 -0.003176 -0.013952 -0.001349 0.000269 0.002508 8 H -0.003176 0.000797 0.002541 0.000194 0.000571 -0.000663 9 C -0.013952 0.002541 0.016338 0.000376 -0.001301 0.000597 10 H -0.001349 0.000194 0.000376 0.003514 -0.000361 0.000157 11 C 0.000269 0.000571 -0.001301 -0.000361 0.006697 -0.000188 12 H 0.002508 -0.000663 0.000597 0.000157 -0.000188 0.001619 13 H 0.001089 0.000066 0.000103 0.000021 0.000319 0.000156 14 H -0.003889 0.001005 -0.002968 -0.000633 -0.000230 -0.003395 15 C 0.006656 -0.001983 -0.000740 -0.001261 0.000419 -0.000183 16 H -0.001933 0.000527 -0.000869 0.000480 -0.000182 0.000040 17 H 0.001096 -0.001320 0.001088 -0.001836 0.000294 0.000036 18 H -0.000158 0.000225 -0.000326 0.000350 -0.000042 0.000006 19 O -0.012866 0.009867 0.018823 0.001367 0.000272 -0.000136 20 O 0.001556 -0.000422 -0.001138 -0.000483 -0.000311 -0.000034 21 O 0.000060 0.000095 -0.000418 0.000008 0.000044 0.000011 22 H 0.000684 0.000067 -0.000383 -0.000154 0.000011 0.000018 13 14 15 16 17 18 1 H 0.000028 -0.000040 0.001541 -0.000255 0.000590 -0.000033 2 C 0.000053 0.000388 0.004125 -0.000894 0.001614 -0.000103 3 H -0.000095 0.000124 -0.002538 0.000927 -0.000058 -0.000359 4 H 0.000048 -0.000009 0.000857 -0.001039 0.000109 -0.000160 5 C 0.001456 -0.004766 -0.007782 0.000553 -0.000430 -0.001028 6 C -0.002024 0.002942 -0.006428 0.007546 -0.009777 0.001597 7 H 0.001089 -0.003889 0.006656 -0.001933 0.001096 -0.000158 8 H 0.000066 0.001005 -0.001983 0.000527 -0.001320 0.000225 9 C 0.000103 -0.002968 -0.000740 -0.000869 0.001088 -0.000326 10 H 0.000021 -0.000633 -0.001261 0.000480 -0.001836 0.000350 11 C 0.000319 -0.000230 0.000419 -0.000182 0.000294 -0.000042 12 H 0.000156 -0.003395 -0.000183 0.000040 0.000036 0.000006 13 H -0.000632 -0.000769 -0.000050 -0.000023 0.000002 -0.000007 14 H -0.000769 0.014116 0.000069 -0.000014 -0.000064 -0.000020 15 C -0.000050 0.000069 0.038278 -0.003224 -0.002151 0.003467 16 H -0.000023 -0.000014 -0.003224 0.004648 -0.003335 0.000279 17 H 0.000002 -0.000064 -0.002151 -0.003335 0.013344 -0.002003 18 H -0.000007 -0.000020 0.003467 0.000279 -0.002003 0.000960 19 O -0.000507 0.000813 0.005578 -0.001090 -0.001126 -0.003820 20 O 0.000072 0.000242 0.000722 -0.000093 0.000229 -0.000041 21 O 0.000025 0.000111 0.000651 0.000011 0.000104 -0.000042 22 H 0.000059 -0.000185 0.002021 -0.000125 0.000243 -0.000051 19 20 21 22 1 H -0.000399 0.000041 0.000005 -0.000040 2 C -0.005701 -0.000610 -0.000037 -0.000507 3 H -0.001711 -0.000188 -0.000013 -0.000139 4 H 0.004187 0.000053 0.000009 0.000053 5 C -0.214666 0.004705 -0.000836 -0.000409 6 C 0.051164 -0.003687 -0.000262 -0.001503 7 H -0.012866 0.001556 0.000060 0.000684 8 H 0.009867 -0.000422 0.000095 0.000067 9 C 0.018823 -0.001138 -0.000418 -0.000383 10 H 0.001367 -0.000483 0.000008 -0.000154 11 C 0.000272 -0.000311 0.000044 0.000011 12 H -0.000136 -0.000034 0.000011 0.000018 13 H -0.000507 0.000072 0.000025 0.000059 14 H 0.000813 0.000242 0.000111 -0.000185 15 C 0.005578 0.000722 0.000651 0.002021 16 H -0.001090 -0.000093 0.000011 -0.000125 17 H -0.001126 0.000229 0.000104 0.000243 18 H -0.003820 -0.000041 -0.000042 -0.000051 19 O 1.054189 -0.004610 0.001153 0.002384 20 O -0.004610 0.005515 0.000278 -0.000035 21 O 0.001153 0.000278 0.000659 0.000108 22 H 0.002384 -0.000035 0.000108 0.000126 Mulliken charges and spin densities: 1 2 1 H 0.217170 -0.001840 2 C -1.495727 0.010713 3 H 0.260737 -0.001846 4 H 0.292606 0.003511 5 C 2.334378 -0.131672 6 C -0.804115 0.152158 7 H 0.341716 0.008361 8 H 0.365463 0.004606 9 C 0.823396 0.006703 10 H 0.347799 0.000787 11 C -1.265673 0.002561 12 H 0.274087 -0.000477 13 H 0.260875 -0.000611 14 H 0.232439 0.002828 15 C -1.334350 0.038044 16 H 0.320873 0.001936 17 H 0.342133 -0.003349 18 H 0.179516 -0.001309 19 O -0.975564 0.903167 20 O -0.535470 0.001759 21 O -0.467012 0.001727 22 H 0.284720 0.002244 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.725213 0.010537 5 C 2.334378 -0.131672 6 C -0.096935 0.165125 9 C 1.171195 0.007491 11 C -0.498272 0.004301 15 C -0.491828 0.035321 19 O -0.975564 0.903167 20 O -0.535470 0.001759 21 O -0.182292 0.003971 APT charges: 1 1 H 0.001640 2 C 0.037453 3 H -0.010189 4 H -0.009544 5 C 0.085407 6 C 0.111933 7 H -0.010678 8 H -0.008711 9 C 0.392041 10 H -0.029713 11 C 0.019843 12 H -0.000627 13 H 0.002756 14 H -0.004857 15 C 0.023610 16 H -0.010065 17 H 0.029369 18 H -0.007671 19 O -0.265648 20 O -0.320317 21 O -0.341860 22 H 0.315830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.019360 5 C 0.085407 6 C 0.092544 9 C 0.362328 11 C 0.017114 15 C 0.035243 19 O -0.265648 20 O -0.320317 21 O -0.026030 Electronic spatial extent (au): = 1349.1244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1244 Y= -3.1878 Z= 1.5760 Tot= 4.1424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0577 YY= -57.2695 ZZ= -56.7921 XY= 4.2647 XZ= 0.1798 YZ= 0.8328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0179 YY= -0.2297 ZZ= 0.2476 XY= 4.2647 XZ= 0.1798 YZ= 0.8328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7730 YYY= 7.7778 ZZZ= -3.0409 XYY= 4.7207 XXY= -4.9765 XXZ= 3.7972 XZZ= -3.4229 YZZ= 0.3072 YYZ= -1.1559 XYZ= 1.1929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.3498 YYYY= -471.3745 ZZZZ= -241.3901 XXXY= 14.7905 XXXZ= -8.5409 YYYX= 6.1384 YYYZ= -12.0828 ZZZX= 0.5424 ZZZY= -0.0803 XXYY= -265.2545 XXZZ= -217.6769 YYZZ= -115.6282 XXYZ= 3.1993 YYXZ= 4.0695 ZZXY= -4.5705 N-N= 5.112899327931D+02 E-N=-2.102759739895D+03 KE= 4.592953228623D+02 Exact polarizability: 97.599 3.357 92.069 -0.326 1.099 80.719 Approx polarizability: 93.335 3.063 100.837 0.524 -1.856 91.395 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00019 -0.86456 -0.30850 -0.28839 2 C(13) 0.00763 8.57542 3.05992 2.86045 3 H(1) 0.00008 0.35958 0.12831 0.11994 4 H(1) -0.00022 -0.97304 -0.34721 -0.32457 5 C(13) -0.03038 -34.14922 -12.18529 -11.39095 6 C(13) 0.06284 70.63955 25.20595 23.56282 7 H(1) 0.00676 30.23587 10.78891 10.08560 8 H(1) -0.00184 -8.22031 -2.93321 -2.74200 9 C(13) -0.00389 -4.36753 -1.55844 -1.45685 10 H(1) 0.00005 0.23269 0.08303 0.07762 11 C(13) 0.00501 5.63491 2.01068 1.87961 12 H(1) 0.00005 0.22713 0.08104 0.07576 13 H(1) -0.00008 -0.34348 -0.12256 -0.11457 14 H(1) 0.00058 2.57725 0.91963 0.85968 15 C(13) 0.01644 18.48535 6.59603 6.16605 16 H(1) 0.00043 1.92592 0.68722 0.64242 17 H(1) -0.00025 -1.12391 -0.40104 -0.37490 18 H(1) -0.00029 -1.30847 -0.46689 -0.43646 19 O(17) 0.03399 -20.60580 -7.35266 -6.87335 20 O(17) 0.00014 -0.08341 -0.02976 -0.02782 21 O(17) -0.00147 0.89315 0.31870 0.29792 22 H(1) 0.00002 0.09629 0.03436 0.03212 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001338 0.006024 -0.004686 2 Atom 0.007598 0.009803 -0.017402 3 Atom -0.000202 0.003254 -0.003052 4 Atom 0.009400 -0.001835 -0.007565 5 Atom 0.015302 0.003881 -0.019183 6 Atom 0.042785 0.045531 -0.088316 7 Atom -0.004098 0.009281 -0.005183 8 Atom -0.008876 0.006773 0.002103 9 Atom 0.007145 -0.002720 -0.004425 10 Atom 0.001880 -0.002876 0.000996 11 Atom 0.007177 -0.002364 -0.004812 12 Atom 0.000903 0.000728 -0.001631 13 Atom 0.002184 -0.000586 -0.001597 14 Atom 0.002106 -0.000897 -0.001209 15 Atom -0.025594 -0.023458 0.049052 16 Atom -0.005406 -0.001133 0.006539 17 Atom -0.005830 -0.005781 0.011611 18 Atom -0.002059 -0.006480 0.008539 19 Atom 1.858314 -0.538579 -1.319736 20 Atom 0.005195 -0.011836 0.006641 21 Atom 0.007710 0.003375 -0.011085 22 Atom 0.010873 0.001133 -0.012006 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008203 -0.003183 0.004757 2 Atom -0.027501 -0.002067 0.000312 3 Atom -0.005081 0.001605 -0.003788 4 Atom -0.007587 0.001918 -0.001576 5 Atom 0.029486 0.026706 -0.020635 6 Atom 0.137872 -0.018800 -0.019404 7 Atom -0.001301 0.004139 -0.012326 8 Atom 0.013875 0.007168 0.009558 9 Atom 0.004580 -0.003958 -0.002614 10 Atom 0.000905 -0.005797 -0.000832 11 Atom 0.005320 0.000175 -0.000361 12 Atom 0.002412 -0.001345 -0.001500 13 Atom 0.002576 0.000793 0.000399 14 Atom 0.000840 -0.001104 -0.000154 15 Atom 0.000534 0.009471 0.005937 16 Atom 0.000256 0.001967 -0.004542 17 Atom -0.001773 -0.004846 0.003945 18 Atom 0.002530 0.007953 0.000971 19 Atom 2.030588 1.172979 0.667259 20 Atom 0.004724 -0.012973 -0.007749 21 Atom -0.017700 -0.001885 0.003408 22 Atom -0.020716 -0.011519 0.009575 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -3.569 -1.273 -1.190 0.8260 0.3757 0.4202 1 H(1) Bbb -0.0065 -3.457 -1.234 -1.153 -0.2209 -0.4700 0.8546 Bcc 0.0132 7.026 2.507 2.344 -0.5186 0.7987 0.3052 Baa -0.0196 -2.628 -0.938 -0.877 0.6296 0.5837 0.5127 2 C(13) Bbb -0.0167 -2.240 -0.799 -0.747 -0.3513 -0.3747 0.8580 Bcc 0.0363 4.868 1.737 1.624 -0.6930 0.7203 0.0309 Baa -0.0051 -2.701 -0.964 -0.901 0.3135 0.5455 0.7773 3 H(1) Bbb -0.0033 -1.737 -0.620 -0.579 0.7890 0.3058 -0.5329 Bcc 0.0083 4.438 1.584 1.480 -0.5284 0.7803 -0.3345 Baa -0.0080 -4.252 -1.517 -1.418 0.0038 0.2532 0.9674 4 H(1) Bbb -0.0055 -2.951 -1.053 -0.984 0.4642 0.8564 -0.2259 Bcc 0.0135 7.204 2.570 2.403 0.8857 -0.4499 0.1143 Baa -0.0530 -7.116 -2.539 -2.374 -0.4952 0.5113 0.7024 5 C(13) Bbb 0.0121 1.622 0.579 0.541 0.3001 -0.6581 0.6905 Bcc 0.0409 5.494 1.960 1.832 0.8153 0.5527 0.1725 Baa -0.0938 -12.581 -4.489 -4.196 -0.6995 0.7070 0.1042 6 C(13) Bbb -0.0910 -12.206 -4.355 -4.071 0.1433 -0.0041 0.9897 Bcc 0.1847 24.786 8.844 8.268 0.7001 0.7072 -0.0985 Baa -0.0132 -7.058 -2.519 -2.354 -0.3176 0.4412 0.8393 7 H(1) Bbb -0.0036 -1.922 -0.686 -0.641 0.9359 0.2883 0.2026 Bcc 0.0168 8.981 3.205 2.996 -0.1526 0.8498 -0.5045 Baa -0.0171 -9.128 -3.257 -3.045 0.8765 -0.4725 -0.0920 8 H(1) Bbb -0.0049 -2.601 -0.928 -0.867 -0.1753 -0.4913 0.8532 Bcc 0.0220 11.728 4.185 3.912 0.4483 0.7317 0.5135 Baa -0.0064 -0.853 -0.305 -0.285 0.0736 0.5189 0.8516 9 C(13) Bbb -0.0040 -0.542 -0.194 -0.181 -0.4682 0.7720 -0.4300 Bcc 0.0104 1.396 0.498 0.466 0.8806 0.3671 -0.2998 Baa -0.0044 -2.335 -0.833 -0.779 0.6800 -0.0035 0.7332 10 H(1) Bbb -0.0030 -1.613 -0.576 -0.538 -0.0848 0.9929 0.0834 Bcc 0.0074 3.948 1.409 1.317 0.7283 0.1189 -0.6748 Baa -0.0052 -0.695 -0.248 -0.232 -0.2755 0.6156 0.7384 11 C(13) Bbb -0.0044 -0.587 -0.209 -0.196 -0.3004 0.6745 -0.6744 Bcc 0.0096 1.282 0.457 0.428 0.9131 0.4076 0.0009 Baa -0.0024 -1.269 -0.453 -0.423 0.1182 0.3559 0.9270 12 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 0.7320 -0.6621 0.1608 Bcc 0.0040 2.109 0.753 0.704 0.6710 0.6596 -0.3388 Baa -0.0021 -1.140 -0.407 -0.380 -0.5269 0.8353 0.1569 13 H(1) Bbb -0.0017 -0.923 -0.329 -0.308 -0.0544 -0.2174 0.9746 Bcc 0.0039 2.063 0.736 0.688 0.8482 0.5050 0.1599 Baa -0.0016 -0.833 -0.297 -0.278 0.3232 -0.1944 0.9261 14 H(1) Bbb -0.0011 -0.577 -0.206 -0.193 -0.1622 0.9528 0.2566 Bcc 0.0026 1.410 0.503 0.470 0.9323 0.2331 -0.2765 Baa -0.0268 -3.595 -1.283 -1.199 0.9890 0.0716 -0.1291 15 C(13) Bbb -0.0239 -3.210 -1.145 -1.071 -0.0812 0.9942 -0.0704 Bcc 0.0507 6.805 2.428 2.270 0.1233 0.0801 0.9891 Baa -0.0060 -3.204 -1.143 -1.069 0.9283 -0.2784 -0.2464 16 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 0.3527 0.8691 0.3468 Bcc 0.0088 4.720 1.684 1.574 0.1176 -0.4088 0.9050 Baa -0.0076 -4.073 -1.453 -1.359 0.7986 0.5967 0.0788 17 H(1) Bbb -0.0062 -3.288 -1.173 -1.097 -0.5465 0.7737 -0.3207 Bcc 0.0138 7.361 2.627 2.455 -0.2523 0.2130 0.9439 Baa -0.0083 -4.418 -1.576 -1.474 -0.6232 0.7404 0.2519 18 H(1) Bbb -0.0047 -2.526 -0.901 -0.843 0.6191 0.6639 -0.4195 Bcc 0.0130 6.944 2.478 2.316 0.4778 0.1055 0.8721 Baa -1.7059 123.435 44.045 41.174 -0.3574 0.0903 0.9296 19 O(17) Bbb -1.6975 122.827 43.828 40.971 -0.4183 0.8744 -0.2458 Bcc 3.4033 -246.262 -87.872 -82.144 0.8351 0.4767 0.2747 Baa -0.0147 1.060 0.378 0.354 -0.0003 0.9398 0.3418 20 O(17) Bbb -0.0066 0.481 0.171 0.160 0.7592 -0.2222 0.6118 Bcc 0.0213 -1.541 -0.550 -0.514 -0.6509 -0.2596 0.7134 Baa -0.0132 0.958 0.342 0.320 0.4904 0.6431 -0.5881 21 O(17) Bbb -0.0105 0.761 0.272 0.254 0.4567 0.3850 0.8020 Bcc 0.0238 -1.719 -0.614 -0.574 0.7422 -0.6619 -0.1049 Baa -0.0171 -9.136 -3.260 -3.048 0.1357 -0.3350 0.9324 22 H(1) Bbb -0.0152 -8.119 -2.897 -2.708 0.6575 0.7345 0.1682 Bcc 0.0323 17.255 6.157 5.756 0.7412 -0.5902 -0.3199 --------------------------------------------------------------------------------- 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 --- -12.8802 -6.3666 0.0008 0.0011 0.0012 8.7010 Low frequencies --- 80.0094 107.3031 170.0955 Diagonal vibrational polarizability: 14.8645387 13.1669140 9.6915681 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 -- 79.9051 107.2894 170.0938 Red. masses -- 4.2830 3.0022 3.2545 Frc consts -- 0.0161 0.0204 0.0555 IR Inten -- 1.8484 1.5519 0.8712 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.17 -0.19 0.07 -0.09 0.10 -0.17 -0.08 -0.03 2 6 -0.01 0.01 -0.13 0.02 -0.05 0.09 -0.08 -0.13 -0.02 3 1 -0.01 -0.10 -0.26 -0.06 -0.02 0.14 -0.18 -0.18 -0.06 4 1 0.01 -0.01 -0.06 0.04 -0.08 0.12 0.02 -0.27 -0.03 5 6 0.03 -0.02 0.03 0.02 0.01 -0.04 0.05 0.02 0.03 6 6 0.00 0.02 -0.01 -0.02 0.09 -0.19 -0.02 0.10 0.10 7 1 -0.02 0.00 -0.04 -0.02 -0.04 -0.40 -0.04 0.12 0.13 8 1 0.00 0.07 -0.02 -0.08 0.32 -0.25 0.00 0.05 0.11 9 6 0.02 0.06 -0.01 0.01 0.00 0.00 -0.08 0.02 0.04 10 1 0.05 0.20 -0.06 0.13 -0.05 0.01 -0.17 -0.03 0.07 11 6 0.03 0.02 0.18 0.05 -0.05 0.11 0.05 -0.09 -0.15 12 1 0.04 0.13 0.34 0.15 -0.03 0.09 0.10 -0.11 -0.21 13 1 0.02 -0.17 0.24 -0.04 -0.07 0.12 0.19 0.00 -0.19 14 1 0.03 0.08 0.13 0.07 -0.09 0.19 -0.03 -0.24 -0.21 15 6 0.09 -0.21 0.10 -0.12 -0.03 -0.01 0.20 0.07 0.00 16 1 0.08 -0.30 -0.01 -0.41 -0.04 -0.01 0.41 0.08 0.01 17 1 0.13 -0.21 0.21 -0.03 0.14 -0.14 0.15 -0.03 0.11 18 1 0.12 -0.26 0.15 -0.02 -0.23 0.16 0.14 0.19 -0.16 19 8 0.02 0.11 0.18 0.16 0.05 -0.03 0.10 0.04 0.04 20 8 -0.01 -0.04 -0.14 -0.15 0.00 0.11 -0.17 0.00 0.07 21 8 -0.16 0.04 -0.19 0.04 -0.01 -0.05 -0.03 0.00 -0.07 22 1 -0.07 0.03 -0.02 -0.01 -0.10 -0.17 -0.04 -0.10 -0.11 4 5 6 A A A Frequencies -- 208.6313 212.9038 222.0764 Red. masses -- 2.4660 1.3642 1.0881 Frc consts -- 0.0632 0.0364 0.0316 IR Inten -- 5.1883 1.4008 0.1565 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.21 -0.10 0.02 -0.12 0.06 0.21 0.33 -0.14 2 6 0.01 0.11 -0.06 0.03 -0.04 0.03 0.01 -0.01 0.03 3 1 0.06 0.04 -0.15 0.04 0.02 0.09 -0.25 -0.26 -0.20 4 1 -0.03 0.16 0.00 0.02 -0.03 -0.03 0.09 -0.12 0.45 5 6 -0.02 0.02 0.02 0.02 -0.02 0.00 0.00 -0.01 -0.01 6 6 -0.01 -0.02 0.05 0.02 -0.01 -0.01 0.00 -0.01 -0.03 7 1 0.02 0.01 0.08 0.01 -0.01 0.00 -0.01 -0.02 -0.04 8 1 -0.02 -0.06 0.06 0.02 -0.02 -0.01 0.00 0.01 -0.04 9 6 -0.02 -0.02 0.05 0.03 0.01 0.00 0.00 0.00 -0.02 10 1 -0.02 -0.06 0.06 0.05 0.02 -0.01 0.03 0.00 -0.02 11 6 -0.05 0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 0.04 12 1 0.10 -0.19 -0.40 0.22 -0.19 -0.46 0.01 0.00 0.01 13 1 -0.31 0.38 -0.09 -0.37 0.46 -0.07 -0.09 0.02 0.04 14 1 0.04 -0.13 0.35 0.12 -0.13 0.48 0.01 0.02 0.11 15 6 -0.03 -0.04 0.05 0.03 0.00 -0.01 -0.02 0.02 -0.02 16 1 0.03 -0.08 0.00 -0.03 0.02 0.01 0.35 0.02 -0.04 17 1 -0.06 -0.10 0.09 0.06 0.05 -0.04 -0.19 -0.25 0.09 18 1 -0.06 0.01 0.06 0.06 -0.05 -0.01 -0.19 0.33 -0.13 19 8 -0.06 0.02 0.04 0.02 -0.02 -0.01 0.02 0.00 -0.01 20 8 -0.04 -0.03 0.06 0.01 -0.01 -0.02 0.00 0.00 -0.01 21 8 0.20 -0.03 -0.16 -0.13 0.03 0.02 -0.01 -0.01 0.02 22 1 0.19 -0.23 -0.20 -0.11 0.11 0.05 -0.01 0.01 0.02 7 8 9 A A A Frequencies -- 259.8533 270.3554 297.3031 Red. masses -- 1.1355 4.5097 2.5831 Frc consts -- 0.0452 0.1942 0.1345 IR Inten -- 0.2833 2.5614 0.5582 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.31 0.17 0.39 0.23 -0.04 -0.26 -0.17 0.05 2 6 0.04 0.02 0.03 0.19 0.08 0.04 -0.13 -0.08 -0.01 3 1 0.29 0.25 0.25 0.19 0.00 -0.05 -0.13 -0.02 0.06 4 1 -0.05 0.15 -0.31 0.11 0.20 0.28 -0.08 -0.15 -0.16 5 6 0.01 -0.02 0.00 0.06 -0.08 0.01 -0.06 0.01 0.01 6 6 -0.01 0.00 -0.05 0.03 -0.02 0.00 0.00 0.03 -0.01 7 1 -0.02 -0.04 -0.11 -0.05 -0.03 0.02 -0.01 0.01 -0.03 8 1 -0.01 0.07 -0.07 0.00 -0.02 0.01 -0.03 0.05 -0.01 9 6 -0.01 0.00 -0.02 0.04 0.07 0.04 0.06 0.05 0.01 10 1 0.01 -0.01 -0.02 0.05 -0.02 0.07 0.04 0.06 0.01 11 6 -0.04 0.02 0.02 0.09 0.04 -0.09 0.22 -0.08 0.01 12 1 -0.07 0.03 0.05 0.00 0.08 0.03 0.45 -0.07 -0.08 13 1 -0.06 -0.01 0.03 0.33 -0.04 -0.09 0.21 -0.04 0.00 14 1 -0.02 0.07 0.01 0.00 0.03 -0.32 0.16 -0.33 0.10 15 6 0.02 -0.02 0.00 0.02 -0.13 0.02 -0.12 -0.03 0.03 16 1 0.43 -0.04 -0.04 -0.01 -0.17 -0.02 0.11 -0.07 -0.02 17 1 -0.17 -0.32 0.16 0.02 -0.14 0.04 -0.27 -0.25 0.10 18 1 -0.17 0.31 -0.13 0.02 -0.15 0.09 -0.26 0.20 0.03 19 8 0.02 0.00 0.02 -0.15 -0.21 -0.08 -0.10 -0.02 0.00 20 8 -0.03 0.01 0.01 -0.14 0.08 0.15 0.08 0.06 -0.01 21 8 0.00 0.00 -0.01 -0.09 0.16 -0.08 0.04 0.09 -0.02 22 1 0.01 -0.03 0.00 -0.11 0.07 -0.13 0.05 0.08 0.01 10 11 12 A A A Frequencies -- 334.5514 362.8048 408.8834 Red. masses -- 2.9821 2.6817 2.6233 Frc consts -- 0.1967 0.2080 0.2584 IR Inten -- 4.7270 1.5571 0.6293 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 -0.10 0.14 0.03 0.02 0.12 -0.15 0.18 2 6 0.04 -0.01 -0.11 0.06 0.06 0.02 -0.06 0.01 0.14 3 1 0.14 -0.01 -0.13 0.11 0.09 0.05 -0.29 0.12 0.31 4 1 0.01 0.03 -0.20 0.00 0.14 0.05 0.00 -0.08 0.25 5 6 0.02 -0.04 -0.08 0.01 0.02 -0.04 -0.05 0.12 -0.10 6 6 0.03 -0.05 0.14 -0.04 0.05 0.10 0.00 0.03 0.03 7 1 0.06 0.08 0.35 -0.08 0.22 0.40 0.13 0.08 0.07 8 1 -0.03 -0.31 0.22 0.04 -0.29 0.18 -0.07 -0.04 0.06 9 6 0.01 0.00 0.10 -0.13 0.09 -0.09 0.03 -0.03 0.09 10 1 -0.06 -0.02 0.11 -0.19 0.17 -0.12 0.00 -0.03 0.09 11 6 -0.01 0.04 -0.03 0.02 -0.09 0.06 -0.01 0.03 -0.02 12 1 -0.12 0.00 -0.03 0.32 -0.01 0.04 -0.14 -0.02 -0.04 13 1 0.12 0.08 -0.06 -0.10 -0.16 0.09 0.07 0.10 -0.05 14 1 -0.03 0.07 -0.15 0.01 -0.30 0.23 -0.02 0.09 -0.11 15 6 -0.20 -0.04 -0.05 0.01 -0.09 0.00 0.06 -0.15 -0.03 16 1 -0.16 -0.06 -0.08 -0.02 -0.19 -0.11 0.13 -0.36 -0.28 17 1 -0.37 -0.21 -0.16 0.02 -0.12 0.09 0.11 -0.21 0.29 18 1 -0.33 0.14 0.11 0.02 -0.14 0.09 0.09 -0.22 0.04 19 8 0.20 0.06 -0.02 0.06 -0.02 -0.09 -0.03 0.11 -0.13 20 8 0.02 -0.03 0.07 -0.08 0.09 -0.12 0.07 -0.07 0.03 21 8 -0.08 0.05 -0.02 0.05 -0.05 0.10 -0.02 -0.02 -0.03 22 1 -0.09 0.09 -0.04 0.04 -0.04 0.07 -0.02 0.04 -0.04 13 14 15 A A A Frequencies -- 432.5435 461.8093 509.8096 Red. masses -- 3.4221 2.5499 3.1167 Frc consts -- 0.3772 0.3204 0.4773 IR Inten -- 6.2492 10.1027 2.3448 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.16 -0.10 -0.06 -0.21 0.06 0.19 -0.11 -0.01 2 6 -0.07 0.03 -0.09 0.01 -0.10 0.00 0.12 -0.07 -0.01 3 1 -0.03 -0.06 -0.21 -0.17 -0.05 0.10 0.08 -0.05 0.02 4 1 0.01 -0.09 -0.25 0.13 -0.28 -0.05 0.13 -0.08 0.03 5 6 0.07 0.14 0.12 0.08 0.06 -0.03 0.09 -0.03 -0.05 6 6 0.06 0.12 0.00 0.13 -0.03 0.00 -0.06 0.15 0.05 7 1 0.09 0.05 -0.13 0.11 0.19 0.36 -0.06 0.00 -0.21 8 1 0.10 0.28 -0.05 0.31 -0.40 0.08 -0.26 0.39 0.00 9 6 0.03 0.00 0.01 0.09 0.01 -0.14 -0.04 0.12 0.14 10 1 0.00 0.03 0.00 0.17 -0.02 -0.13 -0.15 0.26 0.10 11 6 -0.02 0.07 0.00 0.02 0.10 0.00 0.07 0.10 -0.01 12 1 -0.14 0.04 -0.01 -0.07 0.12 0.08 0.02 0.03 -0.12 13 1 -0.05 0.11 -0.01 -0.11 0.01 0.04 0.23 0.27 -0.08 14 1 0.02 0.20 -0.01 0.11 0.28 0.04 0.00 0.02 -0.11 15 6 -0.02 0.00 0.21 -0.04 0.00 0.00 -0.05 -0.01 -0.07 16 1 0.00 -0.11 0.08 -0.07 -0.03 -0.03 -0.11 0.00 -0.06 17 1 -0.11 -0.14 0.27 -0.10 -0.06 -0.06 -0.14 -0.06 -0.21 18 1 -0.09 0.07 0.39 -0.08 0.04 0.13 -0.10 0.06 0.05 19 8 0.06 -0.16 -0.18 -0.12 0.06 0.05 -0.10 0.00 0.05 20 8 -0.01 -0.06 -0.02 -0.14 0.01 0.03 0.00 -0.07 -0.08 21 8 -0.03 -0.09 0.03 0.03 -0.06 0.02 0.01 -0.17 0.03 22 1 -0.12 0.08 -0.13 -0.02 -0.11 -0.08 0.11 -0.26 0.21 16 17 18 A A A Frequencies -- 548.2960 633.7168 765.8212 Red. masses -- 3.3933 1.0936 3.3678 Frc consts -- 0.6010 0.2588 1.1637 IR Inten -- 10.9100 152.0755 1.8621 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.17 0.00 0.05 -0.03 0.00 -0.13 0.16 0.02 2 6 0.14 -0.10 -0.04 0.02 -0.01 0.00 -0.12 0.06 0.06 3 1 -0.05 -0.09 0.03 0.01 0.00 0.01 0.02 0.03 -0.02 4 1 0.28 -0.30 -0.08 0.02 -0.01 0.01 -0.21 0.19 0.06 5 6 0.18 0.11 -0.04 0.01 0.00 0.00 0.00 -0.07 0.06 6 6 0.03 0.06 0.02 -0.01 0.02 0.01 0.17 0.25 0.09 7 1 0.15 0.03 -0.10 -0.01 -0.01 -0.03 0.13 0.17 -0.01 8 1 0.02 0.18 -0.01 -0.03 0.05 0.00 0.26 0.30 0.07 9 6 -0.10 -0.08 0.02 -0.01 0.00 0.01 0.04 -0.04 -0.05 10 1 -0.20 -0.16 0.06 -0.04 0.01 0.01 -0.14 -0.13 -0.01 11 6 -0.18 -0.18 0.02 -0.01 -0.01 0.00 -0.04 -0.05 -0.02 12 1 -0.11 -0.14 0.06 0.01 -0.01 0.00 -0.14 -0.02 0.08 13 1 -0.25 -0.25 0.05 -0.01 -0.01 0.00 -0.30 -0.15 0.04 14 1 -0.16 -0.19 0.09 -0.02 -0.04 0.01 0.10 0.19 0.12 15 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 -0.02 -0.09 -0.22 16 1 -0.13 -0.06 -0.05 0.01 0.01 0.01 -0.06 -0.05 -0.17 17 1 -0.14 -0.09 -0.08 -0.02 -0.02 -0.08 -0.06 -0.10 -0.33 18 1 -0.08 0.08 0.32 -0.01 0.01 -0.01 -0.04 -0.07 -0.21 19 8 -0.10 0.02 -0.02 -0.02 0.01 0.03 0.00 -0.08 0.06 20 8 0.09 0.04 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 21 8 0.00 0.14 -0.03 0.03 -0.02 0.03 0.00 0.02 0.00 22 1 0.12 0.00 0.17 -0.41 0.49 -0.75 0.04 -0.03 0.06 19 20 21 A A A Frequencies -- 840.8782 854.4536 900.8434 Red. masses -- 2.4296 3.6394 1.7047 Frc consts -- 1.0122 1.5655 0.8151 IR Inten -- 3.1018 10.8466 4.0357 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.04 -0.05 -0.29 0.08 0.09 -0.08 0.02 0.02 2 6 0.05 -0.05 -0.03 -0.09 0.14 0.04 0.00 0.02 0.01 3 1 0.17 -0.03 -0.02 -0.37 0.17 0.12 -0.04 0.00 0.00 4 1 -0.06 0.10 0.03 0.09 -0.13 -0.04 0.05 -0.05 -0.03 5 6 -0.05 -0.01 -0.03 0.19 0.18 -0.03 0.03 0.02 0.01 6 6 -0.14 0.19 -0.10 -0.13 -0.07 -0.13 -0.04 -0.07 0.08 7 1 -0.15 0.50 0.43 0.08 0.20 0.22 -0.11 -0.23 -0.16 8 1 -0.03 -0.36 0.05 -0.06 -0.32 -0.06 -0.05 0.21 0.00 9 6 0.01 0.01 -0.07 -0.04 0.04 0.04 -0.06 0.02 -0.09 10 1 0.08 -0.23 0.01 0.15 0.06 0.02 -0.25 -0.22 0.01 11 6 0.01 0.00 -0.03 -0.02 0.01 0.02 0.03 0.10 -0.07 12 1 0.06 0.09 0.09 0.04 -0.03 -0.07 0.44 0.39 0.20 13 1 -0.15 -0.14 0.03 0.20 0.10 -0.03 -0.23 -0.33 0.08 14 1 0.08 0.08 0.08 -0.13 -0.17 -0.11 0.10 -0.03 0.23 15 6 -0.01 0.01 0.07 0.03 -0.03 -0.13 0.02 0.01 -0.04 16 1 0.06 0.08 0.14 -0.04 -0.06 -0.17 -0.06 -0.08 -0.14 17 1 0.05 0.09 0.10 -0.06 -0.09 -0.26 -0.05 -0.07 -0.04 18 1 0.01 0.00 -0.09 -0.04 0.05 0.05 0.01 0.01 0.14 19 8 -0.01 -0.03 0.02 0.05 -0.17 0.15 0.00 0.01 -0.01 20 8 0.12 -0.06 0.10 0.04 -0.01 0.01 0.05 -0.02 0.09 21 8 -0.03 -0.03 -0.04 -0.01 -0.02 0.00 -0.03 -0.04 -0.03 22 1 -0.01 0.03 0.01 -0.02 0.03 -0.01 -0.02 -0.01 -0.01 22 23 24 A A A Frequencies -- 930.5913 951.7561 998.5929 Red. masses -- 1.4332 2.0567 1.9119 Frc consts -- 0.7313 1.0977 1.1233 IR Inten -- 0.1556 9.1370 3.1147 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.21 0.01 -0.09 0.04 0.01 -0.38 0.27 0.05 2 6 0.09 -0.05 0.06 -0.01 0.00 0.02 -0.01 0.01 0.11 3 1 0.29 -0.26 -0.24 0.02 -0.04 -0.03 0.21 -0.19 -0.18 4 1 0.12 -0.10 -0.24 0.00 -0.02 -0.03 0.00 0.00 -0.17 5 6 -0.04 0.06 0.06 -0.01 -0.05 0.04 0.08 -0.07 0.10 6 6 -0.01 -0.01 -0.01 0.15 0.00 -0.07 -0.09 0.00 -0.02 7 1 0.02 0.02 0.01 0.16 0.06 0.02 -0.39 -0.01 0.10 8 1 0.04 -0.02 -0.01 0.27 -0.12 -0.05 -0.02 -0.11 0.00 9 6 0.00 0.00 0.00 -0.07 0.11 0.02 0.03 0.01 -0.03 10 1 0.05 0.02 -0.01 0.09 0.14 0.01 0.15 0.01 -0.03 11 6 0.00 0.00 0.01 -0.13 0.04 0.02 0.01 -0.04 0.02 12 1 0.00 -0.01 -0.02 0.32 0.12 -0.06 -0.15 -0.13 -0.05 13 1 0.04 0.03 -0.01 0.25 -0.05 0.00 0.04 0.10 -0.02 14 1 -0.03 -0.03 -0.02 -0.39 -0.55 -0.10 0.02 0.06 -0.06 15 6 -0.07 0.04 -0.08 -0.01 -0.04 0.01 0.08 -0.05 -0.04 16 1 0.08 -0.23 -0.41 0.04 0.11 0.19 -0.11 0.06 0.10 17 1 0.12 0.07 0.41 0.03 0.04 -0.07 -0.13 -0.15 -0.40 18 1 0.10 -0.23 -0.18 -0.02 0.00 -0.17 -0.07 0.15 0.22 19 8 0.00 -0.01 0.02 -0.01 0.04 -0.04 -0.04 0.11 -0.09 20 8 0.00 0.00 0.00 0.06 0.02 0.07 0.02 0.00 0.01 21 8 0.00 0.00 0.00 -0.03 -0.08 -0.03 0.00 0.00 0.00 22 1 -0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1008.2672 1034.9760 1067.7516 Red. masses -- 1.3205 3.7635 2.4362 Frc consts -- 0.7909 2.3752 1.6365 IR Inten -- 1.1444 2.7016 10.3140 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.04 -0.08 -0.01 -0.13 0.04 0.01 0.17 -0.05 2 6 -0.07 -0.07 0.00 0.02 0.06 -0.04 -0.03 -0.07 0.05 3 1 0.27 -0.02 -0.03 -0.28 0.10 0.09 0.34 -0.12 -0.10 4 1 -0.33 0.32 0.13 0.18 -0.18 0.00 -0.22 0.21 -0.01 5 6 0.00 -0.01 -0.04 -0.01 -0.02 -0.02 0.02 0.07 0.00 6 6 0.01 -0.01 -0.01 -0.01 -0.02 0.07 0.01 -0.02 -0.05 7 1 0.00 -0.01 -0.02 -0.32 -0.17 -0.05 0.52 0.13 -0.01 8 1 0.12 0.01 -0.02 -0.09 0.15 0.03 -0.07 -0.15 -0.01 9 6 0.01 0.01 -0.02 0.11 0.09 -0.03 -0.09 -0.15 0.10 10 1 0.13 0.05 -0.04 0.17 0.15 -0.04 -0.23 -0.26 0.14 11 6 -0.03 0.00 0.02 -0.02 -0.15 0.00 0.08 0.05 0.00 12 1 0.01 -0.04 -0.05 -0.42 -0.30 -0.03 0.03 0.08 0.07 13 1 0.11 0.05 -0.01 -0.22 -0.01 -0.02 -0.02 0.03 0.02 14 1 -0.10 -0.12 -0.06 0.09 0.17 -0.03 0.16 0.18 0.08 15 6 0.06 0.10 -0.01 -0.03 0.03 0.01 0.01 -0.05 0.01 16 1 -0.15 -0.23 -0.38 0.03 -0.05 -0.09 0.02 0.11 0.19 17 1 -0.12 -0.16 0.08 0.04 0.04 0.18 0.00 0.02 -0.18 18 1 0.02 0.07 0.51 0.03 -0.06 -0.04 -0.03 0.05 -0.09 19 8 0.00 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 20 8 0.01 0.02 0.02 0.07 0.26 0.09 0.01 0.18 -0.03 21 8 -0.01 -0.02 -0.01 -0.08 -0.21 -0.10 -0.03 -0.09 -0.04 22 1 -0.02 -0.01 -0.03 -0.04 0.02 0.03 -0.01 0.03 0.03 28 29 30 A A A Frequencies -- 1100.2234 1123.3933 1177.1709 Red. masses -- 2.2733 2.1861 2.6427 Frc consts -- 1.6213 1.6255 2.1576 IR Inten -- 0.3176 0.1303 21.4414 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 -0.23 -0.04 0.23 0.10 -0.11 0.17 -0.13 -0.03 2 6 0.06 -0.03 -0.09 -0.04 -0.10 0.01 0.03 -0.03 -0.05 3 1 -0.09 0.12 0.13 0.37 -0.04 -0.02 0.00 0.05 0.05 4 1 0.10 -0.07 0.12 -0.30 0.29 0.09 0.05 -0.05 0.07 5 6 -0.09 0.11 0.16 0.05 0.19 0.01 -0.13 0.06 0.16 6 6 -0.07 0.01 0.06 -0.05 -0.08 0.07 0.07 -0.07 -0.13 7 1 -0.17 -0.03 0.03 0.10 -0.10 -0.06 0.06 0.04 0.07 8 1 0.43 0.21 -0.03 -0.08 0.22 0.00 0.21 -0.20 -0.10 9 6 -0.04 -0.12 -0.08 0.10 0.11 -0.05 -0.10 0.17 0.09 10 1 0.22 -0.15 -0.09 0.14 0.27 -0.10 -0.35 0.21 0.10 11 6 0.02 0.06 0.08 -0.04 -0.05 -0.03 0.06 -0.08 -0.05 12 1 0.06 -0.06 -0.13 -0.05 -0.04 0.00 -0.28 -0.07 0.13 13 1 0.37 0.26 -0.01 -0.13 -0.12 -0.01 -0.34 -0.02 -0.01 14 1 -0.11 -0.09 -0.14 -0.03 -0.04 0.01 0.25 0.31 0.07 15 6 0.01 -0.05 -0.08 -0.04 -0.09 -0.01 0.06 0.00 -0.06 16 1 -0.06 0.02 0.00 0.10 0.16 0.26 -0.15 -0.04 -0.10 17 1 -0.04 -0.06 -0.19 0.09 0.12 -0.14 -0.09 -0.15 -0.15 18 1 -0.05 0.04 -0.03 -0.06 0.01 -0.35 -0.03 0.09 0.20 19 8 0.02 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 20 8 0.01 0.03 0.02 -0.01 -0.04 0.03 0.02 -0.05 0.02 21 8 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 22 1 0.04 0.06 0.08 0.02 -0.02 0.04 0.02 0.04 0.03 31 32 33 A A A Frequencies -- 1183.6487 1226.2033 1296.7450 Red. masses -- 2.4278 1.9041 1.4464 Frc consts -- 2.0040 1.6868 1.4330 IR Inten -- 10.2996 24.7595 10.8106 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.07 0.01 0.20 -0.07 -0.05 -0.07 0.09 0.01 2 6 0.05 0.00 -0.02 -0.07 -0.02 -0.05 0.01 0.00 0.05 3 1 -0.04 0.00 0.01 -0.01 0.15 0.13 0.02 -0.11 -0.09 4 1 0.11 -0.09 0.00 -0.17 0.14 0.18 0.02 -0.01 -0.16 5 6 -0.10 0.03 0.08 0.18 -0.03 0.10 -0.05 0.03 -0.14 6 6 -0.04 0.02 -0.01 0.01 -0.01 -0.05 -0.02 -0.01 0.02 7 1 0.04 0.10 0.08 -0.57 -0.06 0.13 -0.27 -0.05 0.06 8 1 -0.26 -0.08 0.04 0.22 -0.08 -0.05 0.74 0.23 -0.10 9 6 0.20 -0.04 0.14 0.00 -0.01 0.10 -0.03 0.03 0.08 10 1 0.36 -0.06 0.13 0.02 -0.24 0.18 0.30 -0.20 0.13 11 6 -0.10 0.02 -0.10 0.00 0.01 -0.03 0.01 -0.01 -0.03 12 1 0.26 0.24 0.09 0.02 0.07 0.07 -0.04 0.05 0.08 13 1 -0.16 -0.44 0.03 -0.06 -0.09 0.01 -0.07 -0.04 -0.01 14 1 -0.11 -0.29 0.19 0.03 -0.03 0.09 0.07 0.03 0.09 15 6 0.05 0.00 -0.04 -0.09 0.02 -0.02 0.02 -0.02 0.03 16 1 -0.12 -0.02 -0.05 0.18 -0.06 -0.13 -0.03 0.04 0.11 17 1 -0.08 -0.12 -0.15 0.09 0.12 0.25 0.03 0.03 -0.06 18 1 -0.04 0.10 0.19 0.07 -0.21 -0.19 -0.05 0.10 0.02 19 8 0.01 -0.01 0.00 -0.02 0.04 -0.03 0.01 -0.02 0.02 20 8 -0.06 0.04 -0.08 -0.01 0.01 -0.05 -0.01 0.00 -0.03 21 8 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.03 0.03 0.08 -0.01 0.00 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1325.0842 1367.0251 1389.8878 Red. masses -- 1.3690 1.3853 1.2208 Frc consts -- 1.4162 1.5253 1.3895 IR Inten -- 6.5157 2.1108 13.4234 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.07 0.02 -0.06 0.09 -0.03 0.32 -0.18 0.05 2 6 -0.01 0.02 -0.01 0.02 -0.02 0.01 -0.06 0.05 0.02 3 1 -0.03 0.04 0.01 -0.05 0.00 0.04 0.25 -0.10 -0.21 4 1 0.03 -0.05 0.06 -0.07 0.10 -0.04 0.17 -0.27 -0.09 5 6 0.05 -0.08 0.04 -0.02 0.05 -0.04 0.00 0.00 0.00 6 6 -0.09 0.01 0.02 0.07 0.03 -0.02 -0.02 0.00 -0.01 7 1 0.48 0.08 -0.08 -0.54 -0.09 0.05 -0.03 -0.01 -0.02 8 1 0.27 0.02 -0.01 -0.10 -0.08 0.02 0.13 -0.04 -0.01 9 6 -0.06 -0.04 0.02 -0.04 -0.12 0.03 0.03 -0.02 0.01 10 1 0.49 0.51 -0.18 -0.07 0.70 -0.23 -0.18 0.15 -0.03 11 6 0.01 -0.02 -0.06 0.00 0.02 -0.03 -0.01 0.00 0.00 12 1 0.05 0.10 0.11 0.06 0.09 0.05 0.02 0.00 -0.01 13 1 -0.09 -0.04 -0.03 0.03 -0.05 -0.01 0.03 -0.03 0.00 14 1 0.13 0.13 0.10 0.06 0.01 0.11 0.00 -0.01 0.03 15 6 -0.02 0.01 -0.02 0.01 -0.01 0.00 0.01 0.03 0.10 16 1 0.06 0.00 -0.03 -0.04 0.01 0.03 -0.01 -0.29 -0.30 17 1 0.03 0.03 0.10 0.03 0.02 -0.02 -0.17 0.00 -0.41 18 1 0.00 -0.04 0.05 -0.04 0.07 -0.01 0.09 -0.05 -0.40 19 8 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 20 8 0.01 0.00 0.02 0.01 0.01 0.03 0.00 0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 22 1 -0.02 -0.04 -0.04 0.03 0.10 0.06 -0.02 -0.11 -0.04 37 38 39 A A A Frequencies -- 1402.9700 1417.7607 1420.9155 Red. masses -- 1.3074 1.2749 1.2404 Frc consts -- 1.5162 1.5099 1.4755 IR Inten -- 11.8776 7.3112 3.8350 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 -0.01 -0.03 0.03 -0.01 0.39 -0.21 0.06 2 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.09 0.06 0.03 3 1 0.00 0.02 0.03 -0.03 0.01 0.03 0.37 -0.12 -0.27 4 1 -0.03 0.04 0.04 -0.02 0.03 0.00 0.20 -0.34 -0.10 5 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.00 6 6 0.08 0.02 0.02 0.00 0.00 0.00 0.04 0.00 0.00 7 1 -0.11 -0.12 -0.10 -0.02 -0.01 -0.01 -0.13 -0.02 0.03 8 1 -0.42 -0.13 0.10 0.01 -0.02 0.00 -0.20 0.00 0.02 9 6 -0.12 0.03 -0.01 0.03 0.02 0.00 -0.03 0.00 0.00 10 1 0.69 -0.23 0.03 -0.09 -0.06 0.04 0.14 -0.04 0.00 11 6 0.02 -0.02 -0.01 -0.11 -0.11 0.00 0.00 -0.01 0.00 12 1 -0.02 0.06 0.11 0.52 0.22 0.19 0.04 0.04 0.04 13 1 -0.09 0.11 -0.04 0.37 0.39 -0.18 0.01 0.06 -0.02 14 1 0.04 0.05 -0.03 0.17 0.49 0.09 0.02 0.05 0.00 15 6 0.01 0.00 0.05 0.00 0.00 0.00 -0.01 -0.03 -0.07 16 1 -0.03 -0.17 -0.17 -0.01 -0.01 -0.01 0.03 0.22 0.23 17 1 -0.06 0.02 -0.22 -0.02 -0.01 -0.01 0.13 0.02 0.28 18 1 0.01 0.04 -0.20 0.01 -0.01 -0.02 -0.08 0.04 0.29 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.07 -0.03 0.00 0.02 0.01 0.01 0.05 0.02 40 41 42 A A A Frequencies -- 1456.4406 1481.4027 1484.9809 Red. masses -- 1.0968 1.0972 1.0508 Frc consts -- 1.3707 1.4186 1.3653 IR Inten -- 2.5862 20.0133 0.8737 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.12 0.06 0.11 0.19 -0.08 0.02 -0.33 0.15 2 6 0.01 0.01 0.00 -0.02 -0.01 0.01 0.03 0.02 0.01 3 1 -0.04 -0.08 -0.09 0.03 0.08 0.11 -0.25 -0.29 -0.29 4 1 -0.04 0.07 0.04 0.05 -0.09 -0.14 -0.16 0.26 -0.07 5 6 0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 6 6 0.03 -0.07 -0.03 -0.01 0.00 0.01 0.00 0.01 0.01 7 1 0.01 0.31 0.57 0.05 0.00 -0.02 0.00 -0.07 -0.13 8 1 -0.22 0.62 -0.17 0.01 0.00 0.01 0.02 -0.14 0.04 9 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 10 1 0.08 0.03 -0.02 0.05 -0.02 0.00 -0.03 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 0.03 -0.01 -0.04 -0.06 0.04 0.10 -0.04 0.05 0.10 13 1 0.02 -0.03 0.00 -0.05 0.09 -0.02 -0.03 0.10 -0.03 14 1 0.02 0.06 0.00 -0.02 -0.07 0.00 -0.02 -0.08 0.00 15 6 -0.01 0.02 0.01 0.00 0.03 0.01 -0.04 0.00 0.00 16 1 0.10 -0.03 -0.04 0.02 0.02 0.01 0.47 0.00 -0.02 17 1 -0.07 -0.02 -0.10 -0.16 -0.16 -0.04 0.02 0.17 -0.26 18 1 0.07 -0.10 0.01 0.14 -0.20 -0.07 0.05 -0.18 0.29 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 22 1 0.01 0.04 0.02 0.18 0.74 0.39 0.03 0.10 0.07 43 44 45 A A A Frequencies -- 1492.5755 1495.0388 1501.5439 Red. masses -- 1.0464 1.0551 1.0501 Frc consts -- 1.3735 1.3895 1.3949 IR Inten -- 8.5287 6.4707 5.7117 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.05 0.03 -0.30 -0.36 0.18 -0.27 0.15 -0.05 2 6 0.00 0.00 -0.01 0.01 0.03 -0.03 -0.01 -0.01 -0.03 3 1 0.06 0.01 -0.02 0.15 -0.11 -0.21 0.39 0.25 0.20 4 1 0.01 -0.01 0.12 -0.03 0.07 0.44 0.16 -0.25 0.37 5 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 0.00 -0.02 6 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.05 0.06 0.01 -0.02 -0.03 -0.03 0.00 0.00 8 1 -0.01 0.08 -0.02 0.04 -0.03 0.00 0.02 0.01 -0.01 9 6 0.03 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.10 0.00 -0.02 -0.01 -0.02 0.01 -0.03 0.00 0.00 11 6 0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.32 0.24 0.54 0.05 -0.04 -0.08 -0.03 0.00 0.01 13 1 -0.01 0.46 -0.14 -0.01 -0.06 0.02 0.05 0.00 -0.01 14 1 -0.06 -0.42 0.20 0.00 0.06 -0.04 0.01 -0.01 0.06 15 6 0.01 0.00 0.00 0.01 -0.02 0.01 -0.03 -0.01 0.01 16 1 -0.13 0.00 0.01 -0.25 -0.11 -0.09 0.43 -0.05 -0.07 17 1 0.01 -0.03 0.08 0.16 0.13 0.11 0.08 0.23 -0.27 18 1 -0.03 0.06 -0.07 -0.16 0.30 -0.15 0.00 -0.07 0.28 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.09 -0.05 0.08 0.35 0.17 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1507.2213 1520.5220 3052.0163 Red. masses -- 1.0520 1.0559 1.0350 Frc consts -- 1.4080 1.4383 5.6801 IR Inten -- 5.0258 20.1146 11.7694 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 0.02 -0.24 -0.19 0.10 0.07 0.17 0.44 2 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 -0.02 -0.01 3 1 -0.02 -0.03 -0.04 0.16 -0.04 -0.10 -0.07 0.41 -0.36 4 1 -0.02 0.03 0.00 0.00 0.02 0.32 -0.40 -0.30 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 7 1 0.03 -0.02 -0.04 -0.07 -0.06 -0.07 0.02 -0.06 0.04 8 1 -0.05 -0.04 0.01 0.05 -0.07 0.02 0.00 -0.01 -0.05 9 6 -0.02 0.03 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.04 -0.07 0.01 0.04 0.03 0.00 0.00 -0.01 -0.03 11 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.33 -0.13 -0.10 0.05 0.00 -0.03 0.00 0.01 -0.01 13 1 0.58 -0.25 -0.01 -0.06 -0.02 0.01 0.00 0.00 0.01 14 1 0.22 -0.01 0.62 -0.01 0.03 -0.07 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.01 0.04 -0.01 -0.01 0.00 -0.02 16 1 -0.02 0.03 0.02 -0.03 0.22 0.23 0.00 -0.24 0.19 17 1 -0.04 -0.06 0.02 -0.35 -0.45 0.05 -0.16 0.12 0.04 18 1 0.03 -0.04 -0.02 0.28 -0.42 -0.08 0.23 0.14 0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.04 0.02 -0.03 -0.12 -0.06 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3054.4618 3057.2861 3059.6775 Red. masses -- 1.0507 1.0367 1.0440 Frc consts -- 5.7754 5.7093 5.7582 IR Inten -- 3.6583 22.2160 21.7862 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 -0.06 0.03 0.08 0.20 0.02 0.04 0.11 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 3 1 0.01 -0.06 0.05 -0.03 0.18 -0.15 -0.02 0.09 -0.08 4 1 0.05 0.03 0.00 -0.19 -0.14 0.00 -0.11 -0.08 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.01 -0.04 -0.01 7 1 -0.14 0.51 -0.33 -0.02 0.09 -0.05 -0.10 0.36 -0.23 8 1 0.04 0.11 0.48 0.01 0.01 0.06 0.03 0.09 0.36 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 -0.02 -0.07 0.01 0.03 0.09 0.00 -0.02 -0.05 11 6 0.01 0.02 0.00 0.02 0.02 0.01 -0.02 -0.03 -0.01 12 1 0.07 -0.22 0.15 0.08 -0.25 0.17 -0.10 0.32 -0.21 13 1 -0.03 -0.07 -0.27 -0.03 -0.09 -0.35 0.05 0.12 0.46 14 1 -0.18 0.08 0.07 -0.22 0.09 0.09 0.30 -0.12 -0.12 15 6 -0.01 0.00 -0.02 0.01 0.01 0.03 0.00 0.00 0.02 16 1 0.00 -0.20 0.16 -0.01 0.36 -0.30 0.00 0.16 -0.13 17 1 -0.14 0.11 0.04 0.26 -0.20 -0.08 0.12 -0.09 -0.03 18 1 0.20 0.12 0.01 -0.37 -0.22 -0.03 -0.17 -0.10 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3073.2497 3112.8704 3128.8173 Red. masses -- 1.0844 1.1032 1.1026 Frc consts -- 6.0347 6.2983 6.3596 IR Inten -- 11.2026 7.1797 1.6712 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 -0.01 -0.02 -0.05 0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.04 -0.02 3 1 0.00 -0.01 0.01 -0.01 0.05 -0.04 0.06 -0.28 0.25 4 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.32 -0.23 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 -0.02 0.02 -0.08 0.00 0.00 0.00 7 1 -0.04 0.15 -0.09 0.13 -0.49 0.29 0.00 -0.01 0.01 8 1 -0.01 -0.03 -0.09 0.06 0.19 0.73 0.00 0.00 0.00 9 6 0.00 -0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.05 0.29 0.91 0.00 0.05 0.15 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 12 1 -0.03 0.08 -0.05 -0.04 0.11 -0.07 0.00 -0.01 0.01 13 1 0.00 -0.01 -0.05 -0.01 -0.04 -0.15 0.00 0.00 0.01 14 1 0.08 -0.04 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.02 16 1 0.00 -0.06 0.05 0.00 0.02 -0.01 -0.02 0.43 -0.36 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 18 1 0.06 0.04 0.01 0.03 0.02 0.00 0.53 0.30 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3133.8693 3134.8948 3141.5220 Red. masses -- 1.1020 1.1022 1.1034 Frc consts -- 6.3768 6.3818 6.4160 IR Inten -- 12.0237 38.6144 21.4946 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 -0.07 -0.01 -0.02 -0.02 0.11 0.31 0.76 2 6 -0.02 -0.03 0.03 -0.03 -0.05 0.03 -0.04 -0.03 -0.08 3 1 -0.06 0.28 -0.24 -0.07 0.35 -0.30 0.04 -0.25 0.20 4 1 0.26 0.18 0.01 0.39 0.27 0.01 0.35 0.25 -0.02 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 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 7 1 0.02 -0.05 0.03 -0.02 0.10 -0.06 0.01 -0.03 0.02 8 1 0.00 0.02 0.07 -0.01 -0.03 -0.11 0.01 0.02 0.06 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 0.04 0.12 -0.01 -0.03 -0.09 0.00 0.01 0.02 11 6 -0.01 0.02 -0.07 0.01 -0.02 0.05 0.00 0.00 0.00 12 1 0.14 -0.46 0.29 -0.10 0.32 -0.20 0.01 -0.03 0.02 13 1 0.06 0.15 0.53 -0.04 -0.10 -0.37 0.00 0.01 0.03 14 1 -0.08 0.04 0.02 0.07 -0.03 -0.02 0.00 0.00 0.00 15 6 -0.02 -0.02 0.01 -0.02 -0.03 0.01 0.00 0.00 0.00 16 1 -0.01 0.15 -0.13 -0.01 0.24 -0.20 0.00 0.01 -0.01 17 1 0.01 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 18 1 0.20 0.12 0.02 0.28 0.16 0.03 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3150.5044 3157.0159 3653.5889 Red. masses -- 1.1027 1.1024 1.0678 Frc consts -- 6.4488 6.4738 8.3978 IR Inten -- 14.3112 6.6835 189.3458 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.00 0.00 0.00 11 6 -0.07 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 -0.33 0.23 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.04 -0.06 -0.25 0.00 -0.01 -0.03 0.00 0.00 0.00 14 1 0.76 -0.29 -0.29 0.03 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 -0.01 -0.24 0.20 0.00 0.00 0.00 17 1 -0.03 0.02 0.01 0.67 -0.54 -0.21 0.00 0.00 0.00 18 1 -0.02 -0.01 0.00 0.27 0.17 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.89 -0.07 0.45 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 782.693491525.542611866.45042 X 0.99964 0.02628 0.00505 Y -0.02644 0.99907 0.03419 Z -0.00415 -0.03431 0.99940 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11066 0.05678 0.04641 Rotational constants (GHZ): 2.30581 1.18302 0.96694 Zero-point vibrational energy 497379.1 (Joules/Mol) 118.87645 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.97 154.37 244.73 300.17 306.32 (Kelvin) 319.52 373.87 388.98 427.75 481.34 521.99 588.29 622.33 664.44 733.50 788.87 911.78 1101.84 1209.83 1229.37 1296.11 1338.91 1369.36 1436.75 1450.67 1489.10 1536.25 1582.97 1616.31 1693.68 1703.00 1764.23 1865.72 1906.50 1966.84 1999.74 2018.56 2039.84 2044.38 2095.49 2131.41 2136.55 2147.48 2151.02 2160.38 2168.55 2187.69 4391.17 4394.68 4398.75 4402.19 4421.72 4478.72 4501.66 4508.93 4510.41 4519.94 4532.87 4542.24 5256.69 Zero-point correction= 0.189442 (Hartree/Particle) Thermal correction to Energy= 0.200156 Thermal correction to Enthalpy= 0.201100 Thermal correction to Gibbs Free Energy= 0.153713 Sum of electronic and zero-point Energies= -461.826348 Sum of electronic and thermal Energies= -461.815634 Sum of electronic and thermal Enthalpies= -461.814689 Sum of electronic and thermal Free Energies= -461.862076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.600 40.276 99.734 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.190 Vibrational 123.822 34.314 28.597 Vibration 1 0.600 1.963 3.893 Vibration 2 0.606 1.943 3.317 Vibration 3 0.625 1.879 2.434 Vibration 4 0.642 1.828 2.056 Vibration 5 0.644 1.821 2.019 Vibration 6 0.648 1.807 1.942 Vibration 7 0.668 1.746 1.663 Vibration 8 0.674 1.728 1.594 Vibration 9 0.691 1.679 1.432 Vibration 10 0.716 1.607 1.238 Vibration 11 0.737 1.549 1.110 Vibration 12 0.773 1.451 0.931 Vibration 13 0.793 1.399 0.850 Vibration 14 0.820 1.335 0.761 Vibration 15 0.865 1.228 0.634 Vibration 16 0.904 1.143 0.548 Q Log10(Q) Ln(Q) Total Bot 0.198132D-70 -70.703046 -162.799779 Total V=0 0.271576D+17 16.433892 37.840435 Vib (Bot) 0.307189D-84 -84.512594 -194.597440 Vib (Bot) 1 0.257739D+01 0.411180 0.946777 Vib (Bot) 2 0.191005D+01 0.281045 0.647131 Vib (Bot) 3 0.118476D+01 0.073629 0.169538 Vib (Bot) 4 0.952517D+00 -0.021127 -0.048647 Vib (Bot) 5 0.931800D+00 -0.030677 -0.070637 Vib (Bot) 6 0.889923D+00 -0.050648 -0.116620 Vib (Bot) 7 0.747521D+00 -0.126377 -0.290993 Vib (Bot) 8 0.714713D+00 -0.145868 -0.335874 Vib (Bot) 9 0.640641D+00 -0.193385 -0.445286 Vib (Bot) 10 0.556927D+00 -0.254201 -0.585320 Vib (Bot) 11 0.504259D+00 -0.297347 -0.684666 Vib (Bot) 12 0.433057D+00 -0.363455 -0.836885 Vib (Bot) 13 0.402023D+00 -0.395749 -0.911246 Vib (Bot) 14 0.367756D+00 -0.434440 -1.000335 Vib (Bot) 15 0.319564D+00 -0.495442 -1.140797 Vib (Bot) 16 0.286687D+00 -0.542593 -1.249366 Vib (V=0) 0.421059D+03 2.624343 6.042774 Vib (V=0) 1 0.312544D+01 0.494911 1.139575 Vib (V=0) 2 0.247441D+01 0.393472 0.906003 Vib (V=0) 3 0.178594D+01 0.251868 0.579947 Vib (V=0) 4 0.157577D+01 0.197494 0.454746 Vib (V=0) 5 0.155747D+01 0.192421 0.443065 Vib (V=0) 6 0.152077D+01 0.182062 0.419214 Vib (V=0) 7 0.139933D+01 0.145919 0.335991 Vib (V=0) 8 0.137225D+01 0.137432 0.316449 Vib (V=0) 9 0.131266D+01 0.118153 0.272058 Vib (V=0) 10 0.124844D+01 0.096369 0.221898 Vib (V=0) 11 0.121012D+01 0.082830 0.190723 Vib (V=0) 12 0.116147D+01 0.065007 0.149684 Vib (V=0) 13 0.114158D+01 0.057506 0.132412 Vib (V=0) 14 0.112068D+01 0.049482 0.113936 Vib (V=0) 15 0.109340D+01 0.038778 0.089290 Vib (V=0) 16 0.107636D+01 0.031957 0.073584 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.534395D+06 5.727863 13.188891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008170 0.000002701 0.000010998 2 6 -0.000006718 0.000004190 -0.000004153 3 1 -0.000009551 0.000010885 -0.000004560 4 1 -0.000011571 -0.000003548 -0.000000411 5 6 0.000046594 0.000060342 -0.000010502 6 6 -0.000028922 -0.000005148 -0.000014284 7 1 -0.000008824 0.000010183 0.000007939 8 1 0.000000443 0.000011257 0.000017663 9 6 -0.000020653 0.000026781 -0.000055209 10 1 0.000014825 -0.000002742 -0.000031031 11 6 -0.000014088 -0.000090319 0.000003465 12 1 -0.000018095 -0.000006984 -0.000002713 13 1 0.000005411 0.000007279 0.000019881 14 1 0.000007807 -0.000002625 -0.000002067 15 6 0.000006105 -0.000015763 0.000018116 16 1 -0.000002017 0.000009430 -0.000000750 17 1 0.000000109 -0.000021739 0.000002660 18 1 -0.000009666 -0.000006369 0.000000048 19 8 0.000017230 -0.000045219 -0.000010084 20 8 0.000013371 -0.000067387 0.000037172 21 8 0.000038550 0.000151113 0.000007697 22 1 -0.000028509 -0.000026318 0.000010125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151113 RMS 0.000029864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123094 RMS 0.000023177 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00178 0.00216 0.00302 0.00377 0.00669 Eigenvalues --- 0.01611 0.03287 0.03457 0.03887 0.04175 Eigenvalues --- 0.04372 0.04449 0.04485 0.04535 0.04571 Eigenvalues --- 0.04605 0.04686 0.05173 0.06257 0.06369 Eigenvalues --- 0.06984 0.07569 0.11121 0.12025 0.12392 Eigenvalues --- 0.12438 0.13058 0.13472 0.14106 0.14367 Eigenvalues --- 0.14583 0.14918 0.17866 0.18425 0.19335 Eigenvalues --- 0.20243 0.21112 0.23512 0.25913 0.27429 Eigenvalues --- 0.27718 0.29179 0.30859 0.33556 0.33889 Eigenvalues --- 0.34010 0.34037 0.34114 0.34178 0.34251 Eigenvalues --- 0.34407 0.34428 0.34736 0.34903 0.35045 Eigenvalues --- 0.35333 0.37915 0.42927 0.48071 0.61402 Angle between quadratic step and forces= 72.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063825 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 -0.00001 0.00000 -0.00004 -0.00004 2.05807 R2 2.06030 -0.00001 0.00000 -0.00004 -0.00004 2.06026 R3 2.05912 -0.00001 0.00000 -0.00003 -0.00003 2.05909 R4 2.89462 -0.00002 0.00000 -0.00008 -0.00008 2.89454 R5 2.97360 0.00003 0.00000 0.00031 0.00031 2.97391 R6 2.89667 0.00001 0.00000 0.00000 0.00000 2.89667 R7 2.58418 -0.00003 0.00000 -0.00021 -0.00021 2.58397 R8 2.06424 -0.00001 0.00000 -0.00002 -0.00002 2.06422 R9 2.06180 -0.00002 0.00000 -0.00007 -0.00007 2.06174 R10 2.88688 -0.00001 0.00000 -0.00003 -0.00003 2.88684 R11 2.06268 -0.00003 0.00000 -0.00006 -0.00006 2.06261 R12 2.87430 0.00008 0.00000 0.00026 0.00026 2.87455 R13 2.68497 0.00001 0.00000 -0.00014 -0.00014 2.68483 R14 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05891 R15 2.06071 -0.00002 0.00000 -0.00007 -0.00007 2.06064 R16 2.05561 -0.00001 0.00000 -0.00002 -0.00002 2.05559 R17 2.06054 -0.00001 0.00000 -0.00003 -0.00003 2.06051 R18 2.05463 -0.00001 0.00000 -0.00004 -0.00004 2.05459 R19 2.05917 -0.00001 0.00000 -0.00003 -0.00003 2.05914 R20 2.68473 0.00012 0.00000 0.00036 0.00036 2.68509 R21 1.83675 -0.00003 0.00000 -0.00004 -0.00004 1.83671 A1 1.90269 0.00000 0.00000 0.00000 0.00000 1.90269 A2 1.89296 0.00000 0.00000 -0.00002 -0.00002 1.89294 A3 1.92775 0.00001 0.00000 0.00010 0.00010 1.92785 A4 1.89019 0.00001 0.00000 0.00003 0.00003 1.89022 A5 1.93466 -0.00001 0.00000 -0.00007 -0.00007 1.93459 A6 1.91468 0.00000 0.00000 -0.00004 -0.00004 1.91464 A7 1.88626 0.00002 0.00000 -0.00002 -0.00002 1.88623 A8 1.94273 0.00000 0.00000 -0.00004 -0.00004 1.94269 A9 1.92910 -0.00002 0.00000 0.00007 0.00007 1.92918 A10 1.94181 -0.00003 0.00000 -0.00018 -0.00018 1.94163 A11 1.81062 0.00000 0.00000 -0.00023 -0.00023 1.81039 A12 1.94830 0.00003 0.00000 0.00037 0.00037 1.94867 A13 1.81975 -0.00001 0.00000 -0.00016 -0.00016 1.81959 A14 1.88183 -0.00001 0.00000 0.00000 0.00000 1.88184 A15 2.08030 0.00004 0.00000 0.00016 0.00016 2.08046 A16 1.87732 0.00001 0.00000 0.00012 0.00012 1.87744 A17 1.89543 -0.00002 0.00000 -0.00023 -0.00023 1.89520 A18 1.89940 -0.00001 0.00000 0.00010 0.00010 1.89950 A19 1.93647 0.00000 0.00000 -0.00021 -0.00021 1.93626 A20 1.91612 -0.00004 0.00000 -0.00017 -0.00017 1.91596 A21 1.97260 0.00002 0.00000 0.00023 0.00023 1.97283 A22 1.91324 0.00001 0.00000 -0.00007 -0.00007 1.91317 A23 1.88442 -0.00002 0.00000 -0.00002 -0.00002 1.88441 A24 1.83790 0.00004 0.00000 0.00025 0.00025 1.83816 A25 1.92902 0.00003 0.00000 0.00010 0.00010 1.92912 A26 1.92851 -0.00001 0.00000 0.00000 0.00000 1.92850 A27 1.92002 -0.00001 0.00000 -0.00008 -0.00008 1.91994 A28 1.89217 -0.00001 0.00000 0.00004 0.00004 1.89221 A29 1.89972 -0.00001 0.00000 -0.00006 -0.00006 1.89966 A30 1.89363 0.00000 0.00000 0.00001 0.00001 1.89364 A31 1.92263 0.00001 0.00000 -0.00002 -0.00002 1.92261 A32 1.94320 0.00000 0.00000 0.00004 0.00004 1.94324 A33 1.91076 0.00000 0.00000 0.00001 0.00001 1.91077 A34 1.90322 -0.00001 0.00000 -0.00008 -0.00008 1.90314 A35 1.88764 0.00000 0.00000 0.00001 0.00001 1.88765 A36 1.89534 0.00001 0.00000 0.00004 0.00004 1.89538 A37 1.91702 0.00012 0.00000 0.00026 0.00026 1.91728 A38 1.77044 -0.00004 0.00000 -0.00013 -0.00013 1.77031 D1 0.95331 0.00001 0.00000 0.00003 0.00003 0.95334 D2 3.09059 -0.00002 0.00000 -0.00023 -0.00023 3.09036 D3 -1.01705 0.00001 0.00000 0.00028 0.00028 -1.01677 D4 -1.15750 0.00001 0.00000 0.00001 0.00001 -1.15748 D5 0.97979 -0.00002 0.00000 -0.00025 -0.00025 0.97954 D6 -3.12785 0.00001 0.00000 0.00026 0.00026 -3.12759 D7 3.03905 0.00001 0.00000 0.00005 0.00005 3.03910 D8 -1.10685 -0.00001 0.00000 -0.00022 -0.00022 -1.10706 D9 1.06870 0.00001 0.00000 0.00029 0.00029 1.06899 D10 0.91353 0.00000 0.00000 -0.00046 -0.00046 0.91307 D11 -1.07837 0.00000 0.00000 -0.00052 -0.00052 -1.07889 D12 3.03004 -0.00001 0.00000 -0.00079 -0.00079 3.02926 D13 -1.22432 0.00001 0.00000 -0.00029 -0.00029 -1.22460 D14 3.06697 0.00001 0.00000 -0.00035 -0.00035 3.06662 D15 0.89220 0.00000 0.00000 -0.00061 -0.00061 0.89159 D16 2.96183 -0.00001 0.00000 -0.00050 -0.00050 2.96133 D17 0.96993 -0.00001 0.00000 -0.00056 -0.00056 0.96937 D18 -1.20484 -0.00002 0.00000 -0.00083 -0.00083 -1.20567 D19 -1.10906 0.00000 0.00000 0.00077 0.00077 -1.10829 D20 3.06043 0.00001 0.00000 0.00086 0.00086 3.06129 D21 0.96455 0.00000 0.00000 0.00077 0.00077 0.96532 D22 0.99586 0.00000 0.00000 0.00059 0.00059 0.99645 D23 -1.11783 0.00001 0.00000 0.00068 0.00068 -1.11715 D24 3.06947 0.00000 0.00000 0.00059 0.00059 3.07007 D25 3.00941 0.00000 0.00000 0.00042 0.00042 3.00983 D26 0.89572 0.00001 0.00000 0.00052 0.00052 0.89624 D27 -1.20016 0.00000 0.00000 0.00043 0.00043 -1.19974 D28 -0.94193 0.00001 0.00000 0.00076 0.00076 -0.94116 D29 -3.05941 0.00003 0.00000 0.00109 0.00109 -3.05832 D30 1.17764 0.00000 0.00000 0.00074 0.00074 1.17839 D31 1.13617 0.00000 0.00000 0.00047 0.00047 1.13664 D32 -0.98131 0.00002 0.00000 0.00080 0.00080 -0.98051 D33 -3.02744 -0.00001 0.00000 0.00045 0.00045 -3.02699 D34 -3.10819 0.00000 0.00000 0.00054 0.00054 -3.10765 D35 1.05751 0.00001 0.00000 0.00087 0.00087 1.05838 D36 -0.98862 -0.00002 0.00000 0.00052 0.00052 -0.98810 D37 1.01959 -0.00001 0.00000 0.00063 0.00063 1.02022 D38 -1.07482 -0.00002 0.00000 0.00052 0.00052 -1.07430 D39 3.11793 -0.00001 0.00000 0.00056 0.00056 3.11849 D40 -1.11179 0.00001 0.00000 0.00104 0.00104 -1.11074 D41 3.07699 0.00001 0.00000 0.00093 0.00093 3.07792 D42 0.98655 0.00001 0.00000 0.00098 0.00098 0.98752 D43 -3.13498 0.00001 0.00000 0.00096 0.00096 -3.13402 D44 1.05380 0.00000 0.00000 0.00085 0.00085 1.05465 D45 -1.03664 0.00001 0.00000 0.00089 0.00089 -1.03575 D46 -1.53785 0.00000 0.00000 0.00098 0.00098 -1.53687 D47 0.61085 -0.00001 0.00000 0.00085 0.00085 0.61169 D48 2.65372 0.00002 0.00000 0.00089 0.00089 2.65461 D49 1.48444 -0.00002 0.00000 -0.00140 -0.00140 1.48305 Item Value Threshold Converged? 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I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 8 days 1 hours 19 minutes 1.6 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 1 16:11:39 2018.