Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496734/Gau-27183.inp" -scrdir="/scratch/9496734/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27190. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r023-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; ---- M023 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.18085 1.57353 -1.50938 6 -2.36824 1.37695 -0.44933 1 -2.03628 2.24548 0.12981 1 -3.45099 1.27487 -0.30509 6 -1.63826 0.10062 -0.00444 6 -0.12775 0.24993 -0.2701 1 0.24615 1.09418 0.31975 1 -0.00305 0.52471 -1.32486 6 0.70607 -1.0059 0.01502 1 0.28889 -1.85109 -0.54522 1 0.66351 -1.27741 1.07625 6 2.17005 -0.87696 -0.3866 1 2.7104 -1.81518 -0.22854 1 2.30318 -0.53271 -1.41526 6 -1.94898 -0.20716 1.46915 1 -1.57042 0.58328 2.12647 1 -1.50508 -1.15778 1.77602 1 -3.03255 -0.2769 1.62434 8 -2.06157 -1.00715 -0.83007 1 -3.01474 -1.12807 -0.72367 8 2.87228 0.07838 0.4749 8 2.91735 1.29354 -0.05019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0971 estimate D2E/DX2 ! ! R4 R(2,5) 1.5362 estimate D2E/DX2 ! ! R5 R(5,6) 1.5409 estimate D2E/DX2 ! ! R6 R(5,15) 1.5371 estimate D2E/DX2 ! ! R7 R(5,19) 1.445 estimate D2E/DX2 ! ! R8 R(6,7) 1.0957 estimate D2E/DX2 ! ! R9 R(6,8) 1.0971 estimate D2E/DX2 ! ! R10 R(6,9) 1.5342 estimate D2E/DX2 ! ! R11 R(9,10) 1.0965 estimate D2E/DX2 ! ! R12 R(9,11) 1.0962 estimate D2E/DX2 ! ! R13 R(9,12) 1.5235 estimate D2E/DX2 ! ! R14 R(12,13) 1.0942 estimate D2E/DX2 ! ! R15 R(12,14) 1.0929 estimate D2E/DX2 ! ! R16 R(12,21) 1.4656 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.0968 estimate D2E/DX2 ! ! R20 R(19,20) 0.9667 estimate D2E/DX2 ! ! R21 R(21,22) 1.3245 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5314 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2455 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3911 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.6588 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2014 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7078 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5953 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3616 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.4067 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.5087 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.2447 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.5751 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.4437 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5439 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.9239 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6065 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.1953 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.7793 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.2221 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.1952 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.8279 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.7948 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.2266 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.2678 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3392 estimate D2E/DX2 ! ! A26 A(9,12,14) 113.0686 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.1388 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.2374 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.7331 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8327 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1546 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.172 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3686 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5844 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5992 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8281 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7756 estimate D2E/DX2 ! ! A38 A(12,21,22) 112.4142 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.9096 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.6492 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.009 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.6131 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.8281 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.5317 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.7515 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.8072 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.8329 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 61.3685 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -53.5546 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -174.8339 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -61.8141 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -176.7372 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 61.9836 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.9222 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.9991 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.2802 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.7235 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.1893 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.584 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.0296 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.0577 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.3371 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.7372 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.65 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.9553 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -60.5036 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -178.185 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 60.6145 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 54.4137 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -63.1939 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 174.2052 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 177.2776 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 59.67 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -62.931 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -66.1894 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 176.203 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 53.602 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -176.1702 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -51.4179 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 68.7226 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -55.2567 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 69.4957 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -170.3639 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 59.636 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -175.6116 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -55.4711 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -95.1459 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 145.1109 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 28.6256 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.180848 1.573525 -1.509375 2 6 0 -2.368240 1.376948 -0.449328 3 1 0 -2.036284 2.245478 0.129811 4 1 0 -3.450987 1.274867 -0.305087 5 6 0 -1.638263 0.100617 -0.004441 6 6 0 -0.127752 0.249929 -0.270095 7 1 0 0.246152 1.094181 0.319748 8 1 0 -0.003054 0.524709 -1.324857 9 6 0 0.706073 -1.005899 0.015020 10 1 0 0.288890 -1.851086 -0.545217 11 1 0 0.663513 -1.277408 1.076255 12 6 0 2.170050 -0.876959 -0.386599 13 1 0 2.710400 -1.815179 -0.228537 14 1 0 2.303178 -0.532708 -1.415262 15 6 0 -1.948981 -0.207161 1.469154 16 1 0 -1.570419 0.583278 2.126473 17 1 0 -1.505083 -1.157783 1.776024 18 1 0 -3.032553 -0.276897 1.624336 19 8 0 -2.061569 -1.007146 -0.830071 20 1 0 -3.014742 -1.128074 -0.723668 21 8 0 2.872283 0.078383 0.474895 22 8 0 2.917351 1.293544 -0.050189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094284 0.000000 3 H 1.777456 1.095418 0.000000 4 H 1.775601 1.097072 1.769917 0.000000 5 C 2.174553 1.536168 2.185606 2.180647 0.000000 6 C 2.739147 2.514375 2.790096 3.477875 1.540944 7 H 3.076653 2.739796 2.563411 3.753918 2.154829 8 H 2.424221 2.662136 3.034984 3.672997 2.144122 9 C 4.160712 3.917267 4.255015 4.752421 2.592425 10 H 4.330955 4.182073 4.758564 4.880156 2.795622 11 H 4.785780 4.308658 4.538214 5.035010 2.892236 12 C 5.118184 5.067554 5.263985 6.019390 3.950310 13 H 6.086721 6.002583 6.256865 6.893253 4.757243 14 H 4.954953 5.138284 5.379266 6.132718 4.233967 15 C 3.477965 2.523044 2.795872 2.756875 1.537126 16 H 3.817408 2.810904 2.639431 3.150764 2.185946 17 H 4.325569 3.481680 3.817640 3.746378 2.184345 18 H 3.737594 2.734337 3.096536 2.511122 2.177034 19 O 2.671244 2.433704 3.391397 2.722806 1.444988 20 H 2.934510 2.601608 3.614783 2.477831 1.980319 21 O 5.630889 5.477549 5.376748 6.482568 4.535999 22 O 5.310296 5.301296 5.047482 6.373465 4.709436 6 7 8 9 10 6 C 0.000000 7 H 1.095664 0.000000 8 H 1.097076 1.758160 0.000000 9 C 1.534164 2.171341 2.154273 0.000000 10 H 2.159525 3.069949 2.517434 1.096471 0.000000 11 H 2.184380 2.524070 3.075268 1.096243 1.760290 12 C 2.561902 2.843537 2.750888 1.523533 2.124346 13 H 3.510200 3.851949 3.746976 2.175220 2.442394 14 H 2.798812 3.144580 2.538702 2.195532 2.559776 15 C 2.559452 2.798792 3.482637 3.130783 3.430488 16 H 2.817081 2.612510 3.791008 3.487998 4.064614 17 H 2.839947 3.202953 3.834362 2.830798 3.014493 18 H 3.507746 3.785725 4.303275 4.135053 4.268140 19 O 2.373491 3.326144 2.613212 2.893790 2.513570 20 H 3.230996 4.081735 3.487604 3.795399 3.386529 21 O 3.095908 2.820014 3.421385 2.465688 3.381922 22 O 3.226475 2.704053 3.277903 3.190837 4.128263 11 12 13 14 15 11 H 0.000000 12 C 2.137745 0.000000 13 H 2.486247 1.094175 0.000000 14 H 3.074205 1.092877 1.794123 0.000000 15 C 2.850425 4.567151 5.213224 5.148465 0.000000 16 H 3.091207 4.736975 5.442801 5.366010 1.095523 17 H 2.281840 4.273453 4.713887 5.007782 1.093113 18 H 3.868116 5.609903 6.227436 6.146106 1.096847 19 O 3.336644 4.256785 4.877135 4.429284 2.437024 20 H 4.097753 5.201802 5.787445 5.395650 2.606222 21 O 2.660539 1.465599 2.026475 2.066399 4.930991 22 O 3.599786 2.320068 3.120704 2.361319 5.314293 16 17 18 19 20 16 H 0.000000 17 H 1.777182 0.000000 18 H 1.769146 1.769784 0.000000 19 O 3.392909 2.669101 2.738647 0.000000 20 H 3.624651 2.920345 2.497587 0.966687 0.000000 21 O 4.766574 4.731002 6.026154 5.217682 6.127737 22 O 5.038096 5.376056 6.377435 5.539949 6.442634 21 22 21 O 0.000000 22 O 1.324523 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 -2.180848 1.573525 -1.509375 2 6 0 -2.368240 1.376948 -0.449328 3 1 0 -2.036284 2.245478 0.129811 4 1 0 -3.450987 1.274867 -0.305087 5 6 0 -1.638263 0.100617 -0.004441 6 6 0 -0.127752 0.249929 -0.270095 7 1 0 0.246152 1.094181 0.319748 8 1 0 -0.003054 0.524709 -1.324857 9 6 0 0.706073 -1.005899 0.015020 10 1 0 0.288890 -1.851086 -0.545217 11 1 0 0.663513 -1.277408 1.076255 12 6 0 2.170050 -0.876959 -0.386599 13 1 0 2.710400 -1.815179 -0.228537 14 1 0 2.303178 -0.532708 -1.415262 15 6 0 -1.948981 -0.207161 1.469154 16 1 0 -1.570419 0.583278 2.126473 17 1 0 -1.505083 -1.157783 1.776024 18 1 0 -3.032553 -0.276897 1.624336 19 8 0 -2.061569 -1.007146 -0.830071 20 1 0 -3.014742 -1.128074 -0.723668 21 8 0 2.872283 0.078383 0.474895 22 8 0 2.917351 1.293544 -0.050189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8894842 0.7596849 0.7099955 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 484.8652433632 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 = 484.8507869098 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.52D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044724107 A.U. after 19 cycles NFock= 19 Conv=0.41D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -- -19.36903 -19.32061 -19.25481 -10.35451 -10.35172 Alpha occ. eigenvalues -- -10.29654 -10.28783 -10.28221 -10.28086 -1.28770 Alpha occ. eigenvalues -- -1.12547 -0.98377 -0.90794 -0.86059 -0.79556 Alpha occ. eigenvalues -- -0.78148 -0.70975 -0.66710 -0.61241 -0.59917 Alpha occ. eigenvalues -- -0.58716 -0.57521 -0.55230 -0.53094 -0.52175 Alpha occ. eigenvalues -- -0.50353 -0.49356 -0.48693 -0.46607 -0.45024 Alpha occ. eigenvalues -- -0.44114 -0.44022 -0.42165 -0.40557 -0.36839 Alpha occ. eigenvalues -- -0.36365 -0.36056 Alpha virt. eigenvalues -- 0.02645 0.03303 0.03792 0.04270 0.05133 Alpha virt. eigenvalues -- 0.05262 0.05771 0.06069 0.06479 0.07269 Alpha virt. eigenvalues -- 0.07847 0.08383 0.09382 0.10232 0.10749 Alpha virt. eigenvalues -- 0.10855 0.11442 0.11729 0.12066 0.12753 Alpha virt. eigenvalues -- 0.12976 0.13098 0.13773 0.13911 0.14111 Alpha virt. eigenvalues -- 0.14599 0.15284 0.15543 0.16010 0.16336 Alpha virt. eigenvalues -- 0.16682 0.17515 0.18319 0.18620 0.19288 Alpha virt. eigenvalues -- 0.19641 0.19941 0.20699 0.21209 0.21834 Alpha virt. eigenvalues -- 0.22453 0.22636 0.22938 0.23426 0.23966 Alpha virt. eigenvalues -- 0.24336 0.24517 0.24738 0.25840 0.25989 Alpha virt. eigenvalues -- 0.26452 0.27165 0.27369 0.27951 0.28420 Alpha virt. eigenvalues -- 0.29150 0.29421 0.30020 0.30133 0.30848 Alpha virt. eigenvalues -- 0.31361 0.31952 0.32355 0.32566 0.33446 Alpha virt. eigenvalues -- 0.33933 0.34564 0.34708 0.35534 0.35757 Alpha virt. eigenvalues -- 0.35997 0.36532 0.37001 0.37384 0.37835 Alpha virt. eigenvalues -- 0.37968 0.38365 0.38893 0.39083 0.39696 Alpha virt. eigenvalues -- 0.40116 0.40244 0.41147 0.41182 0.41475 Alpha virt. eigenvalues -- 0.42060 0.42258 0.43215 0.43886 0.44173 Alpha virt. eigenvalues -- 0.44744 0.44993 0.45357 0.45686 0.46183 Alpha virt. eigenvalues -- 0.46554 0.46967 0.47473 0.47645 0.48008 Alpha virt. eigenvalues -- 0.48600 0.48926 0.49547 0.50264 0.50603 Alpha virt. eigenvalues -- 0.51419 0.51869 0.52531 0.52913 0.53302 Alpha virt. eigenvalues -- 0.54398 0.54527 0.54797 0.55901 0.56332 Alpha virt. eigenvalues -- 0.56479 0.57365 0.57999 0.58341 0.58772 Alpha virt. eigenvalues -- 0.59165 0.59789 0.60882 0.61261 0.61489 Alpha virt. eigenvalues -- 0.61865 0.62765 0.63251 0.63484 0.64077 Alpha virt. eigenvalues -- 0.64416 0.66488 0.66687 0.67249 0.68011 Alpha virt. eigenvalues -- 0.68679 0.69381 0.69702 0.71150 0.72072 Alpha virt. eigenvalues -- 0.72790 0.73026 0.73674 0.74142 0.75149 Alpha virt. eigenvalues -- 0.75517 0.75663 0.76679 0.77116 0.77285 Alpha virt. eigenvalues -- 0.78355 0.78690 0.79984 0.80457 0.81045 Alpha virt. eigenvalues -- 0.81626 0.81960 0.82435 0.83068 0.83448 Alpha virt. eigenvalues -- 0.83602 0.84195 0.84976 0.85670 0.86466 Alpha virt. eigenvalues -- 0.87054 0.87490 0.88265 0.88985 0.89845 Alpha virt. eigenvalues -- 0.90099 0.90309 0.90619 0.91285 0.92655 Alpha virt. eigenvalues -- 0.92718 0.93016 0.93415 0.94286 0.94628 Alpha virt. eigenvalues -- 0.95140 0.95863 0.96230 0.96659 0.97333 Alpha virt. eigenvalues -- 0.98276 0.98458 1.00003 1.00128 1.00923 Alpha virt. eigenvalues -- 1.01409 1.01927 1.02342 1.02973 1.03630 Alpha virt. eigenvalues -- 1.04964 1.05064 1.05526 1.06119 1.06969 Alpha virt. eigenvalues -- 1.07385 1.08274 1.08628 1.08957 1.09835 Alpha virt. eigenvalues -- 1.10496 1.10982 1.11896 1.12272 1.12684 Alpha virt. eigenvalues -- 1.13350 1.13434 1.14821 1.15380 1.16165 Alpha virt. eigenvalues -- 1.16484 1.17664 1.18351 1.19006 1.19527 Alpha virt. eigenvalues -- 1.19845 1.20793 1.21154 1.21596 1.22319 Alpha virt. eigenvalues -- 1.23156 1.23653 1.24640 1.24811 1.26236 Alpha virt. eigenvalues -- 1.27349 1.27734 1.28095 1.29609 1.30819 Alpha virt. eigenvalues -- 1.31352 1.31822 1.31894 1.33699 1.34410 Alpha virt. eigenvalues -- 1.35238 1.36036 1.36094 1.37063 1.37687 Alpha virt. eigenvalues -- 1.38579 1.39649 1.41090 1.41797 1.42029 Alpha virt. eigenvalues -- 1.42659 1.42807 1.43774 1.45052 1.45674 Alpha virt. eigenvalues -- 1.46734 1.47432 1.47740 1.48428 1.49276 Alpha virt. eigenvalues -- 1.49467 1.50336 1.50809 1.51830 1.52439 Alpha virt. eigenvalues -- 1.53235 1.53742 1.54917 1.55652 1.56192 Alpha virt. eigenvalues -- 1.56882 1.57528 1.58326 1.58452 1.59062 Alpha virt. eigenvalues -- 1.59714 1.60404 1.60873 1.61364 1.61736 Alpha virt. eigenvalues -- 1.63306 1.63559 1.63917 1.64454 1.65309 Alpha virt. eigenvalues -- 1.65816 1.66418 1.66801 1.67432 1.67577 Alpha virt. eigenvalues -- 1.68961 1.69192 1.70421 1.71485 1.71704 Alpha virt. eigenvalues -- 1.72739 1.74067 1.74391 1.75478 1.75583 Alpha virt. eigenvalues -- 1.76585 1.77020 1.77534 1.78502 1.79135 Alpha virt. eigenvalues -- 1.79192 1.80270 1.81591 1.82186 1.83321 Alpha virt. eigenvalues -- 1.84599 1.85211 1.85787 1.86460 1.87286 Alpha virt. eigenvalues -- 1.88671 1.89205 1.89494 1.90025 1.92153 Alpha virt. eigenvalues -- 1.92534 1.93651 1.94497 1.95959 1.96359 Alpha virt. eigenvalues -- 1.97594 1.98958 1.99749 2.00327 2.00633 Alpha virt. eigenvalues -- 2.01291 2.02306 2.02993 2.03796 2.04254 Alpha virt. eigenvalues -- 2.06026 2.06956 2.07317 2.08970 2.09575 Alpha virt. eigenvalues -- 2.10362 2.10882 2.12221 2.13230 2.14632 Alpha virt. eigenvalues -- 2.15092 2.16412 2.16479 2.17665 2.17977 Alpha virt. eigenvalues -- 2.18700 2.19844 2.20687 2.22021 2.22618 Alpha virt. eigenvalues -- 2.23411 2.23747 2.25106 2.26543 2.27607 Alpha virt. eigenvalues -- 2.28474 2.28967 2.30337 2.33223 2.33443 Alpha virt. eigenvalues -- 2.35721 2.36414 2.37012 2.37905 2.39772 Alpha virt. eigenvalues -- 2.41524 2.42044 2.42850 2.43576 2.45921 Alpha virt. eigenvalues -- 2.46278 2.47958 2.48932 2.50557 2.51635 Alpha virt. eigenvalues -- 2.53109 2.53813 2.55903 2.57944 2.58442 Alpha virt. eigenvalues -- 2.60077 2.63265 2.64162 2.66566 2.67093 Alpha virt. eigenvalues -- 2.71227 2.73706 2.74706 2.74786 2.76446 Alpha virt. eigenvalues -- 2.78638 2.79365 2.83641 2.85779 2.87056 Alpha virt. eigenvalues -- 2.88947 2.90951 2.94190 2.95238 2.95987 Alpha virt. eigenvalues -- 2.97646 2.99644 3.01550 3.04458 3.05785 Alpha virt. eigenvalues -- 3.06697 3.09683 3.11407 3.16296 3.18339 Alpha virt. eigenvalues -- 3.22142 3.22798 3.25217 3.26902 3.29016 Alpha virt. eigenvalues -- 3.29477 3.31190 3.32827 3.33919 3.34873 Alpha virt. eigenvalues -- 3.36544 3.37202 3.39199 3.40022 3.42006 Alpha virt. eigenvalues -- 3.42868 3.43882 3.44222 3.46181 3.48153 Alpha virt. eigenvalues -- 3.48798 3.49373 3.50422 3.51719 3.53058 Alpha virt. eigenvalues -- 3.53718 3.54644 3.56341 3.56804 3.57512 Alpha virt. eigenvalues -- 3.57904 3.58670 3.60431 3.62413 3.63465 Alpha virt. eigenvalues -- 3.63754 3.65464 3.66755 3.67936 3.68603 Alpha virt. eigenvalues -- 3.69909 3.70861 3.71861 3.72576 3.73003 Alpha virt. eigenvalues -- 3.73889 3.74860 3.76423 3.77236 3.78935 Alpha virt. eigenvalues -- 3.80348 3.80632 3.81204 3.82085 3.83516 Alpha virt. eigenvalues -- 3.84078 3.85632 3.86174 3.88206 3.90701 Alpha virt. eigenvalues -- 3.91177 3.92787 3.93021 3.94651 3.95125 Alpha virt. eigenvalues -- 3.95608 3.98127 3.99046 4.00591 4.02231 Alpha virt. eigenvalues -- 4.03014 4.03479 4.05034 4.05499 4.06754 Alpha virt. eigenvalues -- 4.07168 4.08310 4.09422 4.10225 4.11358 Alpha virt. eigenvalues -- 4.12813 4.13343 4.15013 4.15782 4.17687 Alpha virt. eigenvalues -- 4.19380 4.20917 4.22458 4.23527 4.25167 Alpha virt. eigenvalues -- 4.26062 4.27291 4.28057 4.31972 4.33001 Alpha virt. eigenvalues -- 4.33555 4.34677 4.36803 4.38332 4.38592 Alpha virt. eigenvalues -- 4.40769 4.42199 4.42515 4.44325 4.44605 Alpha virt. eigenvalues -- 4.46239 4.48578 4.49595 4.51783 4.53509 Alpha virt. eigenvalues -- 4.53970 4.55006 4.56026 4.56626 4.58211 Alpha virt. eigenvalues -- 4.59203 4.59887 4.61964 4.62382 4.64853 Alpha virt. eigenvalues -- 4.65303 4.66195 4.68156 4.68799 4.71334 Alpha virt. eigenvalues -- 4.72156 4.73630 4.76105 4.77538 4.78349 Alpha virt. eigenvalues -- 4.79553 4.80725 4.83856 4.85258 4.85849 Alpha virt. eigenvalues -- 4.86710 4.88887 4.89160 4.89646 4.93349 Alpha virt. eigenvalues -- 4.95002 4.97657 4.99294 5.02181 5.02653 Alpha virt. eigenvalues -- 5.04870 5.06230 5.08012 5.08551 5.09661 Alpha virt. eigenvalues -- 5.10243 5.11386 5.13326 5.13455 5.15482 Alpha virt. eigenvalues -- 5.16179 5.17038 5.19498 5.19809 5.23066 Alpha virt. eigenvalues -- 5.23656 5.24504 5.25562 5.26503 5.27135 Alpha virt. eigenvalues -- 5.29775 5.30282 5.32036 5.34930 5.36298 Alpha virt. eigenvalues -- 5.36882 5.37732 5.38495 5.42316 5.43880 Alpha virt. eigenvalues -- 5.44592 5.48753 5.49348 5.50600 5.52360 Alpha virt. eigenvalues -- 5.53043 5.56757 5.59450 5.60323 5.61510 Alpha virt. eigenvalues -- 5.63496 5.66806 5.68810 5.69727 5.75845 Alpha virt. eigenvalues -- 5.79491 5.81519 5.83741 5.86395 5.88555 Alpha virt. eigenvalues -- 5.89173 5.90712 5.92475 5.94644 5.96260 Alpha virt. eigenvalues -- 5.96917 5.99529 6.02415 6.05069 6.05943 Alpha virt. eigenvalues -- 6.10590 6.12014 6.17916 6.19867 6.23117 Alpha virt. eigenvalues -- 6.27584 6.32484 6.39974 6.43437 6.48196 Alpha virt. eigenvalues -- 6.50963 6.53827 6.54667 6.57487 6.58703 Alpha virt. eigenvalues -- 6.60949 6.64361 6.65509 6.65661 6.68128 Alpha virt. eigenvalues -- 6.70183 6.73731 6.76260 6.77659 6.79076 Alpha virt. eigenvalues -- 6.79837 6.87078 6.91691 6.95981 7.02758 Alpha virt. eigenvalues -- 7.07806 7.09359 7.12109 7.15129 7.16609 Alpha virt. eigenvalues -- 7.19460 7.25766 7.30815 7.36335 7.43521 Alpha virt. eigenvalues -- 7.52979 7.64169 7.76247 7.82490 7.94469 Alpha virt. eigenvalues -- 8.22439 8.29116 13.17139 14.48646 16.42279 Alpha virt. eigenvalues -- 17.06664 17.37937 17.56985 17.69696 18.25737 Alpha virt. eigenvalues -- 19.22547 Beta occ. eigenvalues -- -19.36013 -19.30369 -19.25481 -10.35447 -10.35201 Beta occ. eigenvalues -- -10.29625 -10.28783 -10.28221 -10.28086 -1.25901 Beta occ. eigenvalues -- -1.12546 -0.95404 -0.90432 -0.85400 -0.79554 Beta occ. eigenvalues -- -0.77543 -0.70523 -0.66669 -0.59865 -0.58490 Beta occ. eigenvalues -- -0.58241 -0.55802 -0.53713 -0.52777 -0.51645 Beta occ. eigenvalues -- -0.49846 -0.48943 -0.47155 -0.45203 -0.44891 Beta occ. eigenvalues -- -0.43885 -0.43194 -0.42123 -0.40181 -0.36446 Beta occ. eigenvalues -- -0.34736 Beta virt. eigenvalues -- -0.03072 0.02650 0.03344 0.03817 0.04276 Beta virt. eigenvalues -- 0.05151 0.05304 0.05790 0.06069 0.06517 Beta virt. eigenvalues -- 0.07316 0.07867 0.08389 0.09399 0.10245 Beta virt. eigenvalues -- 0.10782 0.10927 0.11465 0.11741 0.12106 Beta virt. eigenvalues -- 0.12832 0.12981 0.13135 0.13794 0.14028 Beta virt. eigenvalues -- 0.14166 0.14774 0.15464 0.15685 0.16051 Beta virt. eigenvalues -- 0.16367 0.16735 0.17535 0.18336 0.18657 Beta virt. eigenvalues -- 0.19377 0.19698 0.19989 0.20964 0.21243 Beta virt. eigenvalues -- 0.22002 0.22486 0.22990 0.23036 0.23540 Beta virt. eigenvalues -- 0.24037 0.24402 0.24592 0.24871 0.25842 Beta virt. eigenvalues -- 0.26147 0.26530 0.27234 0.27442 0.28003 Beta virt. eigenvalues -- 0.28573 0.29198 0.29480 0.30175 0.30224 Beta virt. eigenvalues -- 0.30910 0.31426 0.32001 0.32364 0.32639 Beta virt. eigenvalues -- 0.33487 0.33947 0.34629 0.34780 0.35543 Beta virt. eigenvalues -- 0.35817 0.36029 0.36532 0.37025 0.37415 Beta virt. eigenvalues -- 0.37874 0.37996 0.38374 0.38916 0.39095 Beta virt. eigenvalues -- 0.39719 0.40142 0.40289 0.41193 0.41212 Beta virt. eigenvalues -- 0.41484 0.42099 0.42279 0.43227 0.43916 Beta virt. eigenvalues -- 0.44178 0.44752 0.45047 0.45416 0.45710 Beta virt. eigenvalues -- 0.46212 0.46581 0.46996 0.47504 0.47676 Beta virt. eigenvalues -- 0.48031 0.48613 0.49003 0.49582 0.50269 Beta virt. eigenvalues -- 0.50625 0.51466 0.51951 0.52545 0.52945 Beta virt. eigenvalues -- 0.53344 0.54406 0.54579 0.54810 0.55924 Beta virt. eigenvalues -- 0.56359 0.56509 0.57382 0.58078 0.58399 Beta virt. eigenvalues -- 0.58795 0.59211 0.59844 0.60956 0.61275 Beta virt. eigenvalues -- 0.61547 0.61861 0.62788 0.63274 0.63566 Beta virt. eigenvalues -- 0.64129 0.64542 0.66514 0.66743 0.67318 Beta virt. eigenvalues -- 0.68040 0.68738 0.69419 0.69752 0.71175 Beta virt. eigenvalues -- 0.72081 0.72816 0.73096 0.73725 0.74197 Beta virt. eigenvalues -- 0.75218 0.75540 0.75763 0.76742 0.77240 Beta virt. eigenvalues -- 0.77425 0.78385 0.78764 0.80088 0.80523 Beta virt. eigenvalues -- 0.81128 0.81654 0.81969 0.82527 0.83104 Beta virt. eigenvalues -- 0.83553 0.83654 0.84234 0.85002 0.85914 Beta virt. eigenvalues -- 0.86531 0.87167 0.87591 0.88299 0.89040 Beta virt. eigenvalues -- 0.89858 0.90180 0.90364 0.90788 0.91346 Beta virt. eigenvalues -- 0.92698 0.92848 0.93053 0.93533 0.94350 Beta virt. eigenvalues -- 0.94647 0.95337 0.95888 0.96332 0.96718 Beta virt. eigenvalues -- 0.97447 0.98359 0.98717 1.00056 1.00194 Beta virt. eigenvalues -- 1.00954 1.01468 1.02130 1.02403 1.03033 Beta virt. eigenvalues -- 1.03656 1.05065 1.05121 1.05572 1.06170 Beta virt. eigenvalues -- 1.07046 1.07414 1.08371 1.08808 1.09168 Beta virt. eigenvalues -- 1.09877 1.10559 1.11043 1.11947 1.12313 Beta virt. eigenvalues -- 1.12736 1.13412 1.13479 1.14889 1.15482 Beta virt. eigenvalues -- 1.16232 1.16522 1.17672 1.18402 1.19038 Beta virt. eigenvalues -- 1.19678 1.19938 1.20823 1.21204 1.21617 Beta virt. eigenvalues -- 1.22368 1.23408 1.23674 1.24670 1.24875 Beta virt. eigenvalues -- 1.26252 1.27391 1.27769 1.28264 1.29626 Beta virt. eigenvalues -- 1.30883 1.31386 1.31857 1.31946 1.33767 Beta virt. eigenvalues -- 1.34471 1.35344 1.36067 1.36106 1.37220 Beta virt. eigenvalues -- 1.37715 1.38608 1.39699 1.41109 1.41847 Beta virt. eigenvalues -- 1.42046 1.42736 1.42880 1.43835 1.45185 Beta virt. eigenvalues -- 1.45704 1.46807 1.47460 1.47818 1.48458 Beta virt. eigenvalues -- 1.49318 1.49553 1.50396 1.50867 1.51980 Beta virt. eigenvalues -- 1.52478 1.53271 1.53768 1.54952 1.55706 Beta virt. eigenvalues -- 1.56236 1.56951 1.57648 1.58369 1.58641 Beta virt. eigenvalues -- 1.59096 1.59816 1.60439 1.60927 1.61419 Beta virt. eigenvalues -- 1.61782 1.63354 1.63648 1.63967 1.64480 Beta virt. eigenvalues -- 1.65352 1.65857 1.66485 1.66849 1.67517 Beta virt. eigenvalues -- 1.67613 1.69007 1.69234 1.70448 1.71601 Beta virt. eigenvalues -- 1.71833 1.72784 1.74107 1.74460 1.75535 Beta virt. eigenvalues -- 1.75637 1.76635 1.77084 1.77590 1.78569 Beta virt. eigenvalues -- 1.79207 1.79254 1.80316 1.81635 1.82274 Beta virt. eigenvalues -- 1.83466 1.84625 1.85242 1.85878 1.86565 Beta virt. eigenvalues -- 1.87312 1.88754 1.89222 1.89532 1.90092 Beta virt. eigenvalues -- 1.92233 1.92688 1.93790 1.94599 1.96021 Beta virt. eigenvalues -- 1.96436 1.97733 1.99066 1.99810 2.00386 Beta virt. eigenvalues -- 2.00815 2.01454 2.02417 2.03324 2.04079 Beta virt. eigenvalues -- 2.04390 2.06488 2.07134 2.07533 2.09206 Beta virt. eigenvalues -- 2.09869 2.10572 2.11050 2.12733 2.13404 Beta virt. eigenvalues -- 2.15029 2.15333 2.16784 2.16918 2.17982 Beta virt. eigenvalues -- 2.18179 2.19044 2.20336 2.21037 2.22190 Beta virt. eigenvalues -- 2.22906 2.23735 2.24000 2.25405 2.26699 Beta virt. eigenvalues -- 2.27914 2.28816 2.29058 2.30857 2.33425 Beta virt. eigenvalues -- 2.33574 2.36034 2.36759 2.37334 2.38322 Beta virt. eigenvalues -- 2.40112 2.41874 2.42287 2.43207 2.43984 Beta virt. eigenvalues -- 2.46185 2.46718 2.48188 2.49085 2.50756 Beta virt. eigenvalues -- 2.51863 2.53434 2.54036 2.56088 2.58150 Beta virt. eigenvalues -- 2.58532 2.60232 2.63375 2.64327 2.66831 Beta virt. eigenvalues -- 2.67445 2.71397 2.73931 2.75006 2.75112 Beta virt. eigenvalues -- 2.76660 2.78946 2.79761 2.83943 2.85993 Beta virt. eigenvalues -- 2.87248 2.89105 2.91134 2.94620 2.95391 Beta virt. eigenvalues -- 2.96283 2.97884 2.99859 3.01639 3.04852 Beta virt. eigenvalues -- 3.05864 3.06763 3.09745 3.11579 3.16528 Beta virt. eigenvalues -- 3.18584 3.22379 3.23666 3.25306 3.27126 Beta virt. eigenvalues -- 3.29412 3.29817 3.31705 3.33004 3.34046 Beta virt. eigenvalues -- 3.35014 3.36717 3.37355 3.39276 3.40146 Beta virt. eigenvalues -- 3.42047 3.42902 3.43937 3.44402 3.46294 Beta virt. eigenvalues -- 3.48177 3.48832 3.49395 3.50446 3.51801 Beta virt. eigenvalues -- 3.53091 3.53767 3.54698 3.56359 3.56833 Beta virt. eigenvalues -- 3.57579 3.57948 3.58702 3.60451 3.62533 Beta virt. eigenvalues -- 3.63508 3.63815 3.65477 3.66790 3.67964 Beta virt. eigenvalues -- 3.68623 3.69980 3.70922 3.71916 3.72624 Beta virt. eigenvalues -- 3.73027 3.73918 3.74925 3.76452 3.77318 Beta virt. eigenvalues -- 3.78972 3.80400 3.80656 3.81245 3.82148 Beta virt. eigenvalues -- 3.83603 3.84124 3.85670 3.86224 3.88285 Beta virt. eigenvalues -- 3.90744 3.91351 3.92817 3.93072 3.94678 Beta virt. eigenvalues -- 3.95144 3.95690 3.98188 3.99109 4.00770 Beta virt. eigenvalues -- 4.02295 4.03074 4.03585 4.05059 4.05564 Beta virt. eigenvalues -- 4.06843 4.07244 4.08372 4.09508 4.10261 Beta virt. eigenvalues -- 4.11537 4.12930 4.13410 4.15089 4.15916 Beta virt. eigenvalues -- 4.17771 4.19438 4.21040 4.22502 4.23862 Beta virt. eigenvalues -- 4.25396 4.26214 4.27347 4.28208 4.32379 Beta virt. eigenvalues -- 4.33141 4.33758 4.35252 4.37000 4.38572 Beta virt. eigenvalues -- 4.39086 4.41315 4.42521 4.42828 4.44565 Beta virt. eigenvalues -- 4.44846 4.46562 4.48865 4.49842 4.51937 Beta virt. eigenvalues -- 4.53793 4.54090 4.55412 4.56171 4.56708 Beta virt. eigenvalues -- 4.58427 4.59526 4.60385 4.62105 4.62477 Beta virt. eigenvalues -- 4.64970 4.65401 4.66301 4.68673 4.68957 Beta virt. eigenvalues -- 4.71399 4.72355 4.73729 4.76148 4.77818 Beta virt. eigenvalues -- 4.78468 4.79604 4.80859 4.83938 4.85351 Beta virt. eigenvalues -- 4.85898 4.86826 4.89076 4.89234 4.89720 Beta virt. eigenvalues -- 4.93416 4.95153 4.97680 4.99355 5.02300 Beta virt. eigenvalues -- 5.02710 5.04912 5.06273 5.08073 5.08586 Beta virt. eigenvalues -- 5.09694 5.10430 5.11438 5.13423 5.13561 Beta virt. eigenvalues -- 5.15534 5.16271 5.17069 5.19538 5.19859 Beta virt. eigenvalues -- 5.23097 5.23694 5.24594 5.25622 5.26562 Beta virt. eigenvalues -- 5.27168 5.29850 5.30323 5.32070 5.34977 Beta virt. eigenvalues -- 5.36318 5.36943 5.37762 5.38533 5.42373 Beta virt. eigenvalues -- 5.43901 5.44630 5.48786 5.49371 5.50674 Beta virt. eigenvalues -- 5.52396 5.53084 5.56829 5.59555 5.60554 Beta virt. eigenvalues -- 5.61563 5.63645 5.66899 5.68913 5.70066 Beta virt. eigenvalues -- 5.76018 5.79587 5.81577 5.83986 5.86676 Beta virt. eigenvalues -- 5.88669 5.89304 5.92359 5.92940 5.95212 Beta virt. eigenvalues -- 5.96452 5.97023 5.99556 6.02705 6.05383 Beta virt. eigenvalues -- 6.06259 6.10678 6.12511 6.20439 6.20824 Beta virt. eigenvalues -- 6.26809 6.29915 6.34322 6.40327 6.45442 Beta virt. eigenvalues -- 6.48378 6.53202 6.54655 6.55020 6.59038 Beta virt. eigenvalues -- 6.59898 6.61503 6.64594 6.65750 6.66518 Beta virt. eigenvalues -- 6.69559 6.70707 6.73780 6.76368 6.78098 Beta virt. eigenvalues -- 6.84064 6.85712 6.88660 6.95124 6.98958 Beta virt. eigenvalues -- 7.02820 7.07929 7.13659 7.14085 7.15215 Beta virt. eigenvalues -- 7.17930 7.22137 7.25859 7.32434 7.36366 Beta virt. eigenvalues -- 7.46569 7.53008 7.64176 7.77182 7.83841 Beta virt. eigenvalues -- 7.94478 8.23440 8.29120 13.19974 14.50150 Beta virt. eigenvalues -- 16.42280 17.06669 17.37947 17.56987 17.69705 Beta virt. eigenvalues -- 18.25751 19.22549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.416034 0.481863 0.009739 -0.019829 -0.032777 -0.032886 2 C 0.481863 6.780311 0.425876 0.423942 -0.328205 0.001286 3 H 0.009739 0.425876 0.355376 0.006199 -0.010737 -0.025354 4 H -0.019829 0.423942 0.006199 0.390485 -0.083455 0.030522 5 C -0.032777 -0.328205 -0.010737 -0.083455 6.372574 -0.976785 6 C -0.032886 0.001286 -0.025354 0.030522 -0.976785 6.774110 7 H -0.011435 -0.009418 -0.003337 -0.000985 -0.186199 0.389218 8 H -0.047293 -0.141371 -0.011532 -0.004318 -0.078814 0.387833 9 C 0.004033 -0.020323 0.006565 -0.004806 0.127856 -0.033450 10 H 0.002751 0.011316 0.000620 -0.000542 0.034777 -0.039217 11 H 0.000882 -0.001677 0.001270 -0.000893 0.046436 -0.068796 12 C -0.001197 -0.022738 -0.000744 -0.000257 -0.035674 0.015788 13 H -0.000090 0.000270 -0.000277 0.000109 -0.017172 0.032610 14 H 0.000019 -0.000821 0.000195 -0.000096 0.017409 -0.027376 15 C -0.008468 -0.049704 -0.017188 -0.017642 -0.126891 -0.101726 16 H -0.003752 -0.038405 -0.009560 0.000091 0.003561 0.014973 17 H -0.001437 -0.007613 0.000670 -0.002852 -0.028360 -0.083644 18 H 0.000716 -0.010037 -0.000831 -0.000392 -0.106970 0.029831 19 O 0.016655 0.063491 0.000016 0.002184 -0.625445 0.165803 20 H 0.004329 -0.021623 -0.002735 -0.001903 0.057107 -0.036412 21 O 0.000464 0.000746 0.000176 -0.000130 0.006434 0.033667 22 O 0.000056 0.005338 -0.000021 0.000450 -0.035889 0.062370 7 8 9 10 11 12 1 H -0.011435 -0.047293 0.004033 0.002751 0.000882 -0.001197 2 C -0.009418 -0.141371 -0.020323 0.011316 -0.001677 -0.022738 3 H -0.003337 -0.011532 0.006565 0.000620 0.001270 -0.000744 4 H -0.000985 -0.004318 -0.004806 -0.000542 -0.000893 -0.000257 5 C -0.186199 -0.078814 0.127856 0.034777 0.046436 -0.035674 6 C 0.389218 0.387833 -0.033450 -0.039217 -0.068796 0.015788 7 H 0.524106 0.075218 -0.061236 0.007423 -0.023120 0.002307 8 H 0.075218 0.594383 -0.116676 -0.021298 -0.017076 0.025240 9 C -0.061236 -0.116676 5.946733 0.475866 0.424071 -0.192046 10 H 0.007423 -0.021298 0.475866 0.443326 -0.012655 -0.087598 11 H -0.023120 -0.017076 0.424071 -0.012655 0.461637 -0.049537 12 C 0.002307 0.025240 -0.192046 -0.087598 -0.049537 5.979427 13 H 0.003961 0.010578 -0.095211 -0.009252 -0.047269 0.393320 14 H 0.001415 -0.009785 -0.001083 -0.013766 0.019529 0.358272 15 C -0.008319 0.043279 -0.049539 -0.012601 -0.012970 0.010929 16 H 0.014398 0.011394 -0.007969 -0.001279 -0.003581 0.003417 17 H -0.006101 0.005012 0.011227 -0.007454 -0.007499 0.004203 18 H -0.002637 -0.001386 -0.001221 0.000479 0.001326 -0.000393 19 O 0.024447 0.002322 0.003472 -0.030529 0.006607 0.001736 20 H 0.001188 0.000574 0.006983 -0.000034 -0.000653 0.001062 21 O -0.027618 -0.008993 0.078219 0.019696 0.002924 -0.108830 22 O -0.060363 0.014428 -0.019066 -0.006683 0.005583 -0.019017 13 14 15 16 17 18 1 H -0.000090 0.000019 -0.008468 -0.003752 -0.001437 0.000716 2 C 0.000270 -0.000821 -0.049704 -0.038405 -0.007613 -0.010037 3 H -0.000277 0.000195 -0.017188 -0.009560 0.000670 -0.000831 4 H 0.000109 -0.000096 -0.017642 0.000091 -0.002852 -0.000392 5 C -0.017172 0.017409 -0.126891 0.003561 -0.028360 -0.106970 6 C 0.032610 -0.027376 -0.101726 0.014973 -0.083644 0.029831 7 H 0.003961 0.001415 -0.008319 0.014398 -0.006101 -0.002637 8 H 0.010578 -0.009785 0.043279 0.011394 0.005012 -0.001386 9 C -0.095211 -0.001083 -0.049539 -0.007969 0.011227 -0.001221 10 H -0.009252 -0.013766 -0.012601 -0.001279 -0.007454 0.000479 11 H -0.047269 0.019529 -0.012970 -0.003581 -0.007499 0.001326 12 C 0.393320 0.358272 0.010929 0.003417 0.004203 -0.000393 13 H 0.496224 -0.060523 0.004074 0.000296 0.001320 -0.000133 14 H -0.060523 0.432377 -0.000197 -0.000292 0.000454 -0.000035 15 C 0.004074 -0.000197 6.461145 0.368547 0.408954 0.444963 16 H 0.000296 -0.000292 0.368547 0.373796 -0.001085 -0.016430 17 H 0.001320 0.000454 0.408954 -0.001085 0.443243 -0.044471 18 H -0.000133 -0.000035 0.444963 -0.016430 -0.044471 0.440107 19 O 0.000966 -0.001745 0.046191 -0.002332 0.033639 -0.000314 20 H -0.000097 0.000323 0.011259 0.000036 0.010227 -0.004718 21 O 0.052884 -0.075281 -0.005286 -0.000847 -0.002461 0.000379 22 O 0.003019 0.002415 0.002018 -0.000224 0.000575 0.000109 19 20 21 22 1 H 0.016655 0.004329 0.000464 0.000056 2 C 0.063491 -0.021623 0.000746 0.005338 3 H 0.000016 -0.002735 0.000176 -0.000021 4 H 0.002184 -0.001903 -0.000130 0.000450 5 C -0.625445 0.057107 0.006434 -0.035889 6 C 0.165803 -0.036412 0.033667 0.062370 7 H 0.024447 0.001188 -0.027618 -0.060363 8 H 0.002322 0.000574 -0.008993 0.014428 9 C 0.003472 0.006983 0.078219 -0.019066 10 H -0.030529 -0.000034 0.019696 -0.006683 11 H 0.006607 -0.000653 0.002924 0.005583 12 C 0.001736 0.001062 -0.108830 -0.019017 13 H 0.000966 -0.000097 0.052884 0.003019 14 H -0.001745 0.000323 -0.075281 0.002415 15 C 0.046191 0.011259 -0.005286 0.002018 16 H -0.002332 0.000036 -0.000847 -0.000224 17 H 0.033639 0.010227 -0.002461 0.000575 18 H -0.000314 -0.004718 0.000379 0.000109 19 O 8.890779 0.181069 -0.001613 0.000034 20 H 0.181069 0.676397 0.000036 -0.000270 21 O -0.001613 0.000036 8.474915 -0.240786 22 O 0.000034 -0.000270 -0.240786 8.607690 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001633 -0.004716 0.000282 -0.004399 0.008896 -0.003000 2 C -0.004716 0.010650 -0.000602 0.005713 -0.015186 0.001998 3 H 0.000282 -0.000602 0.000158 -0.000239 0.000780 -0.001310 4 H -0.004399 0.005713 -0.000239 0.008910 -0.012883 -0.000077 5 C 0.008896 -0.015186 0.000780 -0.012883 0.038217 0.000119 6 C -0.003000 0.001998 -0.001310 -0.000077 0.000119 0.007403 7 H 0.001600 -0.005361 0.000855 -0.001144 0.007674 -0.011991 8 H 0.000591 -0.000931 0.000022 -0.000322 -0.003381 0.003277 9 C 0.000981 -0.003298 0.000055 -0.001677 0.004357 -0.001799 10 H 0.000044 -0.002341 0.000035 -0.000408 0.012223 -0.014914 11 H -0.000007 -0.000937 -0.000044 -0.000188 0.005639 -0.003450 12 C 0.000169 -0.000474 0.000027 -0.000131 0.000296 0.001180 13 H 0.000030 0.000426 0.000030 0.000019 -0.004520 0.003889 14 H 0.000034 0.000791 0.000031 0.000072 -0.005166 0.004865 15 C -0.001335 0.008725 0.000105 0.005059 -0.021316 0.007856 16 H 0.000052 0.000938 0.000046 0.000593 -0.003060 0.003131 17 H -0.000136 0.003367 0.000027 0.001262 -0.010452 0.007106 18 H -0.000221 -0.001248 -0.000022 -0.001011 0.003945 -0.004971 19 O -0.000566 0.002127 -0.000041 0.000996 -0.005591 0.003334 20 H 0.000073 -0.000162 -0.000019 -0.000011 -0.000030 0.000176 21 O -0.000003 -0.001695 -0.000041 -0.000140 0.011303 -0.012804 22 O -0.000047 0.001904 -0.000130 0.000164 -0.007105 0.012970 7 8 9 10 11 12 1 H 0.001600 0.000591 0.000981 0.000044 -0.000007 0.000169 2 C -0.005361 -0.000931 -0.003298 -0.002341 -0.000937 -0.000474 3 H 0.000855 0.000022 0.000055 0.000035 -0.000044 0.000027 4 H -0.001144 -0.000322 -0.001677 -0.000408 -0.000188 -0.000131 5 C 0.007674 -0.003381 0.004357 0.012223 0.005639 0.000296 6 C -0.011991 0.003277 -0.001799 -0.014914 -0.003450 0.001180 7 H 0.014230 -0.001010 -0.001621 0.005682 0.005633 0.003333 8 H -0.001010 0.004626 -0.000627 -0.001649 0.001617 -0.000459 9 C -0.001621 -0.000627 0.022377 -0.003120 -0.008891 -0.000155 10 H 0.005682 -0.001649 -0.003120 0.019059 0.008797 -0.000553 11 H 0.005633 0.001617 -0.008891 0.008797 -0.008044 0.001866 12 C 0.003333 -0.000459 -0.000155 -0.000553 0.001866 0.006051 13 H -0.003488 -0.000124 0.003484 -0.011017 0.000228 -0.015564 14 H -0.004865 0.000785 0.007905 -0.001123 -0.002000 -0.002474 15 C -0.007486 -0.001265 0.000002 -0.004151 -0.000474 -0.001265 16 H -0.001575 -0.000008 0.000143 -0.000052 0.000493 -0.000248 17 H -0.003105 -0.000050 -0.002424 -0.002543 -0.000546 -0.000439 18 H 0.001255 -0.000110 0.000738 0.000054 -0.000358 0.000173 19 O -0.002042 -0.000636 -0.000143 -0.003180 -0.000318 -0.000451 20 H 0.000182 0.000253 -0.000206 0.000399 0.000053 0.000073 21 O 0.014540 0.000168 -0.012138 0.004041 0.004295 -0.018227 22 O -0.014925 0.001134 0.005648 -0.001669 -0.003328 0.014629 13 14 15 16 17 18 1 H 0.000030 0.000034 -0.001335 0.000052 -0.000136 -0.000221 2 C 0.000426 0.000791 0.008725 0.000938 0.003367 -0.001248 3 H 0.000030 0.000031 0.000105 0.000046 0.000027 -0.000022 4 H 0.000019 0.000072 0.005059 0.000593 0.001262 -0.001011 5 C -0.004520 -0.005166 -0.021316 -0.003060 -0.010452 0.003945 6 C 0.003889 0.004865 0.007856 0.003131 0.007106 -0.004971 7 H -0.003488 -0.004865 -0.007486 -0.001575 -0.003105 0.001255 8 H -0.000124 0.000785 -0.001265 -0.000008 -0.000050 -0.000110 9 C 0.003484 0.007905 0.000002 0.000143 -0.002424 0.000738 10 H -0.011017 -0.001123 -0.004151 -0.000052 -0.002543 0.000054 11 H 0.000228 -0.002000 -0.000474 0.000493 -0.000546 -0.000358 12 C -0.015564 -0.002474 -0.001265 -0.000248 -0.000439 0.000173 13 H 0.021151 0.006221 0.001095 -0.000062 0.000371 0.000065 14 H 0.006221 -0.003520 0.000947 0.000006 0.000163 0.000043 15 C 0.001095 0.000947 0.006673 -0.000304 0.002295 0.002775 16 H -0.000062 0.000006 -0.000304 -0.001044 -0.000932 0.001533 17 H 0.000371 0.000163 0.002295 -0.000932 0.003423 0.000983 18 H 0.000065 0.000043 0.002775 0.001533 0.000983 -0.003525 19 O 0.000287 0.000392 0.002330 -0.000015 0.001374 -0.000004 20 H -0.000077 -0.000107 -0.000228 0.000003 -0.000144 -0.000050 21 O 0.002408 -0.001427 -0.003463 0.000200 -0.000747 -0.000117 22 O -0.000969 -0.005866 0.003110 0.000114 0.000618 -0.000005 19 20 21 22 1 H -0.000566 0.000073 -0.000003 -0.000047 2 C 0.002127 -0.000162 -0.001695 0.001904 3 H -0.000041 -0.000019 -0.000041 -0.000130 4 H 0.000996 -0.000011 -0.000140 0.000164 5 C -0.005591 -0.000030 0.011303 -0.007105 6 C 0.003334 0.000176 -0.012804 0.012970 7 H -0.002042 0.000182 0.014540 -0.014925 8 H -0.000636 0.000253 0.000168 0.001134 9 C -0.000143 -0.000206 -0.012138 0.005648 10 H -0.003180 0.000399 0.004041 -0.001669 11 H -0.000318 0.000053 0.004295 -0.003328 12 C -0.000451 0.000073 -0.018227 0.014629 13 H 0.000287 -0.000077 0.002408 -0.000969 14 H 0.000392 -0.000107 -0.001427 -0.005866 15 C 0.002330 -0.000228 -0.003463 0.003110 16 H -0.000015 0.000003 0.000200 0.000114 17 H 0.001374 -0.000144 -0.000747 0.000618 18 H -0.000004 -0.000050 -0.000117 -0.000005 19 O 0.002037 -0.000212 -0.000409 0.000373 20 H -0.000212 0.000081 0.000110 -0.000068 21 O -0.000409 0.000110 0.456734 -0.150056 22 O 0.000373 -0.000068 -0.150056 0.846205 Mulliken charges and spin densities: 1 2 1 H 0.221624 -0.000043 2 C -1.542505 -0.000313 3 H 0.275614 0.000005 4 H 0.284117 0.000157 5 C 2.007220 0.004762 6 C -0.512363 0.002988 7 H 0.357088 -0.003630 8 H 0.288282 0.001900 9 C -0.482398 0.009591 10 H 0.246656 0.003613 11 H 0.275462 0.000035 12 C -0.277671 -0.012640 13 H 0.230393 0.003882 14 H 0.358591 -0.004293 15 C -1.390827 -0.000317 16 H 0.295247 -0.000049 17 H 0.273452 -0.000532 18 H 0.272059 -0.000079 19 O -0.777433 -0.000359 20 H 0.117857 0.000090 21 O -0.198695 0.292530 22 O -0.321767 0.702702 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.761151 -0.000194 5 C 2.007220 0.004762 6 C 0.133006 0.001258 9 C 0.039721 0.013240 12 C 0.311313 -0.013050 15 C -0.550070 -0.000977 19 O -0.659576 -0.000269 21 O -0.198695 0.292530 22 O -0.321767 0.702702 Electronic spatial extent (au): = 1687.4837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4638 Y= -1.4259 Z= 0.1653 Tot= 2.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4050 YY= -57.0290 ZZ= -57.0124 XY= -6.8129 XZ= -3.5723 YZ= -0.6189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4105 YY= -0.2136 ZZ= -0.1969 XY= -6.8129 XZ= -3.5723 YZ= -0.6189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.3890 YYY= -3.4218 ZZZ= -1.8707 XYY= 3.4770 XXY= -23.5902 XXZ= -8.7842 XZZ= 7.2039 YZZ= 1.4352 YYZ= 0.9641 XYZ= 1.2973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1472.7239 YYYY= -361.4012 ZZZZ= -254.3301 XXXY= 1.3180 XXXZ= -0.2150 YYYX= 7.4796 YYYZ= 4.8545 ZZZX= 6.4248 ZZZY= 0.8074 XXYY= -316.9557 XXZZ= -302.1082 YYZZ= -101.8573 XXYZ= 3.9847 YYXZ= 2.5496 ZZXY= 3.2121 N-N= 4.848507869098D+02 E-N=-2.049802844310D+03 KE= 4.590196674997D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01145 0.00408 0.00382 2 C(13) -0.00005 -0.06104 -0.02178 -0.02036 3 H(1) 0.00000 0.00327 0.00117 0.00109 4 H(1) 0.00002 0.10679 0.03811 0.03562 5 C(13) 0.00132 1.48606 0.53026 0.49570 6 C(13) 0.00022 0.24717 0.08820 0.08245 7 H(1) 0.00030 1.36147 0.48581 0.45414 8 H(1) 0.00005 0.22768 0.08124 0.07595 9 C(13) 0.01158 13.01671 4.64468 4.34191 10 H(1) 0.00070 3.13920 1.12014 1.04712 11 H(1) -0.00006 -0.25315 -0.09033 -0.08444 12 C(13) -0.01036 -11.64573 -4.15549 -3.88460 13 H(1) 0.00188 8.41440 3.00247 2.80674 14 H(1) 0.00092 4.09433 1.46096 1.36572 15 C(13) -0.00006 -0.07062 -0.02520 -0.02355 16 H(1) 0.00000 0.00677 0.00242 0.00226 17 H(1) 0.00000 -0.00442 -0.00158 -0.00147 18 H(1) 0.00000 0.01536 0.00548 0.00512 19 O(17) -0.00025 0.15167 0.05412 0.05059 20 H(1) -0.00001 -0.02894 -0.01033 -0.00965 21 O(17) 0.04215 -25.54966 -9.11675 -8.52245 22 O(17) 0.03867 -23.43857 -8.36346 -7.81827 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001542 -0.000863 -0.000679 2 Atom 0.001872 -0.000883 -0.000989 3 Atom 0.001970 -0.000833 -0.001137 4 Atom 0.001128 -0.000545 -0.000583 5 Atom 0.004986 -0.002423 -0.002563 6 Atom 0.008394 -0.003897 -0.004497 7 Atom 0.013355 -0.005854 -0.007501 8 Atom 0.004662 -0.003251 -0.001410 9 Atom 0.023290 -0.008789 -0.014501 10 Atom 0.000802 0.001588 -0.002390 11 Atom 0.002373 -0.000065 -0.002308 12 Atom 0.000663 0.006342 -0.007005 13 Atom -0.007916 0.013728 -0.005812 14 Atom -0.007362 0.002162 0.005200 15 Atom 0.001800 -0.000937 -0.000863 16 Atom 0.001801 -0.001194 -0.000606 17 Atom 0.001385 -0.000644 -0.000742 18 Atom 0.001058 -0.000556 -0.000502 19 Atom 0.001260 -0.000136 -0.001123 20 Atom 0.001008 -0.000409 -0.000599 21 Atom 1.071588 -0.699115 -0.372473 22 Atom 2.018191 -1.304628 -0.713563 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000309 0.000829 -0.000137 2 Atom -0.000298 0.000335 -0.000057 3 Atom -0.000805 -0.000010 -0.000011 4 Atom -0.000114 0.000120 -0.000017 5 Atom 0.000806 -0.000345 -0.000042 6 Atom 0.003336 0.002632 0.000429 7 Atom -0.000271 -0.001466 -0.000259 8 Atom 0.001409 0.004625 0.000519 9 Atom 0.011962 0.000663 0.000139 10 Atom 0.003783 0.001313 0.002020 11 Atom 0.006434 -0.003516 -0.002852 12 Atom 0.007017 0.006333 0.008317 13 Atom 0.002691 0.000228 0.005717 14 Atom 0.005191 0.006733 0.012443 15 Atom 0.000590 -0.000819 -0.000167 16 Atom 0.000158 -0.001396 -0.000078 17 Atom 0.001075 -0.000971 -0.000416 18 Atom 0.000304 -0.000444 -0.000085 19 Atom 0.000846 0.000450 0.000011 20 Atom 0.000519 0.000257 0.000088 21 Atom -0.466618 -0.904973 0.278420 22 Atom -0.893881 -1.661608 0.429814 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.518 -0.185 -0.173 -0.2333 0.4359 0.8693 1 H(1) Bbb -0.0009 -0.474 -0.169 -0.158 0.2437 0.8916 -0.3817 Bcc 0.0019 0.992 0.354 0.331 0.9414 -0.1228 0.3142 Baa -0.0010 -0.139 -0.049 -0.046 -0.0935 0.1895 0.9774 2 C(13) Bbb -0.0009 -0.122 -0.044 -0.041 0.1258 0.9761 -0.1773 Bcc 0.0019 0.261 0.093 0.087 0.9876 -0.1064 0.1151 Baa -0.0011 -0.608 -0.217 -0.203 0.0383 0.1351 0.9901 3 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 0.2548 0.9567 -0.1404 Bcc 0.0022 1.166 0.416 0.389 0.9662 -0.2577 -0.0022 Baa -0.0006 -0.317 -0.113 -0.106 -0.0530 0.2222 0.9735 4 H(1) Bbb -0.0006 -0.294 -0.105 -0.098 0.0813 0.9726 -0.2176 Bcc 0.0011 0.611 0.218 0.204 0.9953 -0.0677 0.0696 Baa -0.0026 -0.346 -0.123 -0.115 0.0382 0.0683 0.9969 5 C(13) Bbb -0.0025 -0.337 -0.120 -0.112 -0.1096 0.9919 -0.0638 Bcc 0.0051 0.683 0.244 0.228 0.9932 0.1069 -0.0454 Baa -0.0051 -0.688 -0.246 -0.230 -0.2771 0.4561 0.8457 6 C(13) Bbb -0.0046 -0.618 -0.221 -0.206 -0.1185 0.8572 -0.5012 Bcc 0.0097 1.307 0.466 0.436 0.9535 0.2391 0.1835 Baa -0.0076 -4.080 -1.456 -1.361 0.0708 0.1532 0.9857 7 H(1) Bbb -0.0058 -3.102 -1.107 -1.035 0.0022 0.9881 -0.1537 Bcc 0.0135 7.182 2.563 2.396 0.9975 -0.0131 -0.0696 Baa -0.0040 -2.129 -0.760 -0.710 -0.4844 0.3656 0.7948 8 H(1) Bbb -0.0034 -1.801 -0.643 -0.601 0.0609 0.9204 -0.3863 Bcc 0.0074 3.930 1.402 1.311 0.8727 0.1387 0.4681 Baa -0.0145 -1.948 -0.695 -0.650 -0.0290 0.0363 0.9989 9 C(13) Bbb -0.0128 -1.712 -0.611 -0.571 -0.3140 0.9484 -0.0436 Bcc 0.0273 3.659 1.306 1.221 0.9490 0.3149 0.0161 Baa -0.0033 -1.752 -0.625 -0.584 0.1880 -0.4971 0.8471 10 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 0.7513 -0.4827 -0.4501 Bcc 0.0057 3.041 1.085 1.014 0.6326 0.7210 0.2827 Baa -0.0054 -2.879 -1.027 -0.960 -0.6457 0.7630 -0.0307 11 H(1) Bbb -0.0041 -2.161 -0.771 -0.721 0.2560 0.2541 0.9327 Bcc 0.0094 5.040 1.798 1.681 0.7194 0.5944 -0.3594 Baa -0.0118 -1.585 -0.566 -0.529 -0.2899 -0.3038 0.9076 12 C(13) Bbb -0.0040 -0.541 -0.193 -0.180 0.8043 -0.5913 0.0590 Bcc 0.0158 2.126 0.759 0.709 0.5188 0.7470 0.4157 Baa -0.0084 -4.500 -1.606 -1.501 0.9065 -0.2053 0.3690 13 H(1) Bbb -0.0071 -3.813 -1.360 -1.272 -0.4070 -0.1921 0.8930 Bcc 0.0156 8.312 2.966 2.773 0.1124 0.9597 0.2577 Baa -0.0103 -5.498 -1.962 -1.834 0.8907 0.0764 -0.4482 14 H(1) Bbb -0.0086 -4.614 -1.646 -1.539 -0.3354 0.7760 -0.5342 Bcc 0.0190 10.112 3.608 3.373 0.3069 0.6261 0.7168 Baa -0.0011 -0.147 -0.052 -0.049 0.2707 0.0088 0.9626 15 C(13) Bbb -0.0011 -0.142 -0.051 -0.047 -0.1898 0.9808 0.0444 Bcc 0.0022 0.289 0.103 0.096 0.9438 0.1947 -0.2672 Baa -0.0012 -0.665 -0.237 -0.222 0.4090 0.1120 0.9056 16 H(1) Bbb -0.0012 -0.642 -0.229 -0.214 -0.0904 0.9925 -0.0820 Bcc 0.0024 1.306 0.466 0.436 0.9080 0.0483 -0.4161 Baa -0.0011 -0.597 -0.213 -0.199 0.3753 -0.0372 0.9262 17 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 -0.3329 0.9271 0.1722 Bcc 0.0022 1.187 0.424 0.396 0.8651 0.3729 -0.3355 Baa -0.0006 -0.331 -0.118 -0.111 0.1633 0.4084 0.8981 18 H(1) Bbb -0.0006 -0.325 -0.116 -0.109 -0.2594 0.8960 -0.3603 Bcc 0.0012 0.657 0.234 0.219 0.9519 0.1742 -0.2523 Baa -0.0012 0.089 0.032 0.030 -0.2303 0.1683 0.9585 19 O(17) Bbb -0.0005 0.035 0.013 0.012 -0.3701 0.8957 -0.2462 Bcc 0.0017 -0.124 -0.044 -0.041 0.9000 0.4115 0.1440 Baa -0.0006 -0.341 -0.122 -0.114 -0.1222 -0.1006 0.9874 20 H(1) Bbb -0.0006 -0.309 -0.110 -0.103 -0.3190 0.9460 0.0570 Bcc 0.0012 0.650 0.232 0.217 0.9398 0.3081 0.1477 Baa -0.8644 62.546 22.318 20.863 -0.1256 0.7464 -0.6535 21 O(17) Bbb -0.7685 55.612 19.844 18.550 0.4662 0.6259 0.6253 Bcc 1.6329 -118.157 -42.161 -39.413 0.8757 -0.2262 -0.4266 Baa -1.5328 110.915 39.577 36.997 0.1171 0.9572 -0.2646 22 O(17) Bbb -1.4974 108.348 38.661 36.141 0.4579 0.1844 0.8697 Bcc 3.0302 -219.263 -78.238 -73.138 0.8812 -0.2230 -0.4167 --------------------------------------------------------------------------------- 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 -0.000182166 -0.000952409 0.003037819 2 6 0.000804522 -0.001170509 0.000596151 3 1 -0.000473984 -0.002868055 -0.001350610 4 1 0.003208909 -0.000306292 -0.000160802 5 6 -0.001124021 -0.003835017 -0.002545293 6 6 -0.000567649 -0.000931186 0.000382201 7 1 -0.000976963 -0.002307647 -0.001281247 8 1 -0.000322188 -0.000838216 0.002836900 9 6 -0.000086279 0.000683506 -0.000595105 10 1 0.001186337 0.002672441 0.001659212 11 1 -0.000003344 0.001182819 -0.002962622 12 6 0.001366990 0.004929072 0.003967031 13 1 -0.002076384 0.002695581 -0.000594942 14 1 -0.000903939 -0.000892376 0.002638252 15 6 0.000566446 0.000651536 -0.001477233 16 1 -0.000707455 -0.002009672 -0.002454976 17 1 -0.000953664 0.002446876 -0.001307299 18 1 0.003008650 0.000277965 -0.001063763 19 8 -0.005431762 0.005351800 0.005487051 20 1 0.008588894 0.001858840 -0.000296302 21 8 -0.003195380 0.012842535 -0.011717285 22 8 -0.001725570 -0.019481591 0.007202862 ------------------------------------------------------------------- Cartesian Forces: Max 0.019481591 RMS 0.004088529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020787016 RMS 0.003127419 Search for a local minimum. Step number 1 out of a maximum of 120 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 0.00275 0.00288 0.00314 0.00455 Eigenvalues --- 0.00824 0.01097 0.03256 0.03443 0.04266 Eigenvalues --- 0.04728 0.04819 0.04932 0.05412 0.05429 Eigenvalues --- 0.05480 0.05547 0.05548 0.05869 0.06529 Eigenvalues --- 0.08540 0.08660 0.11699 0.12343 0.12449 Eigenvalues --- 0.13793 0.15968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16577 Eigenvalues --- 0.21943 0.21961 0.22074 0.25000 0.28435 Eigenvalues --- 0.28775 0.28861 0.29042 0.30029 0.34008 Eigenvalues --- 0.34008 0.34033 0.34075 0.34101 0.34166 Eigenvalues --- 0.34182 0.34194 0.34322 0.34335 0.34455 Eigenvalues --- 0.34482 0.36272 0.38909 0.54060 0.60818 RFO step: Lambda=-2.73209419D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03515022 RMS(Int)= 0.00029124 Iteration 2 RMS(Cart)= 0.00036949 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06790 -0.00314 0.00000 -0.00909 -0.00909 2.05881 R2 2.07004 -0.00313 0.00000 -0.00909 -0.00909 2.06095 R3 2.07317 -0.00316 0.00000 -0.00922 -0.00922 2.06395 R4 2.90294 -0.00661 0.00000 -0.02269 -0.02269 2.88024 R5 2.91196 -0.00737 0.00000 -0.02568 -0.02568 2.88629 R6 2.90475 -0.00670 0.00000 -0.02308 -0.02308 2.88167 R7 2.73063 -0.00942 0.00000 -0.02404 -0.02404 2.70659 R8 2.07051 -0.00280 0.00000 -0.00813 -0.00813 2.06237 R9 2.07317 -0.00297 0.00000 -0.00868 -0.00868 2.06450 R10 2.89915 -0.00682 0.00000 -0.02327 -0.02327 2.87588 R11 2.07203 -0.00336 0.00000 -0.00978 -0.00978 2.06225 R12 2.07160 -0.00316 0.00000 -0.00919 -0.00919 2.06240 R13 2.87906 -0.00667 0.00000 -0.02200 -0.02200 2.85706 R14 2.06769 -0.00342 0.00000 -0.00989 -0.00989 2.05780 R15 2.06524 -0.00287 0.00000 -0.00827 -0.00827 2.05697 R16 2.76958 -0.00934 0.00000 -0.02556 -0.02556 2.74403 R17 2.07024 -0.00317 0.00000 -0.00919 -0.00919 2.06105 R18 2.06568 -0.00288 0.00000 -0.00830 -0.00830 2.05738 R19 2.07274 -0.00314 0.00000 -0.00915 -0.00915 2.06359 R20 1.82677 -0.00873 0.00000 -0.01607 -0.01607 1.81070 R21 2.50299 -0.02079 0.00000 -0.03403 -0.03403 2.46896 A1 1.89423 0.00058 0.00000 0.00328 0.00328 1.89751 A2 1.88924 0.00063 0.00000 0.00433 0.00432 1.89357 A3 1.92669 -0.00044 0.00000 -0.00264 -0.00264 1.92405 A4 1.87900 0.00071 0.00000 0.00421 0.00420 1.88320 A5 1.94083 -0.00073 0.00000 -0.00473 -0.00474 1.93609 A6 1.93222 -0.00067 0.00000 -0.00393 -0.00394 1.92828 A7 1.91280 -0.00001 0.00000 -0.00154 -0.00155 1.91124 A8 1.92617 0.00023 0.00000 -0.00069 -0.00071 1.92547 A9 1.90951 -0.00009 0.00000 0.00223 0.00223 1.91174 A10 1.96365 -0.00061 0.00000 -0.00618 -0.00619 1.95746 A11 1.83687 0.00042 0.00000 0.00481 0.00482 1.84168 A12 1.91245 0.00007 0.00000 0.00180 0.00181 1.91426 A13 1.89270 0.00061 0.00000 -0.00005 -0.00009 1.89261 A14 1.87699 0.00062 0.00000 0.00454 0.00455 1.88155 A15 2.00580 -0.00195 0.00000 -0.01001 -0.01003 1.99578 A16 1.86063 -0.00019 0.00000 0.00343 0.00343 1.86406 A17 1.92327 0.00035 0.00000 -0.00197 -0.00201 1.92126 A18 1.89856 0.00069 0.00000 0.00517 0.00519 1.90375 A19 1.90628 0.00070 0.00000 0.00380 0.00382 1.91011 A20 1.94072 0.00038 0.00000 -0.00168 -0.00170 1.93903 A21 1.98667 -0.00241 0.00000 -0.01226 -0.01227 1.97440 A22 1.86392 -0.00025 0.00000 0.00387 0.00386 1.86778 A23 1.87146 0.00078 0.00000 0.00468 0.00469 1.87614 A24 1.88963 0.00093 0.00000 0.00277 0.00272 1.89235 A25 1.94323 0.00014 0.00000 0.00157 0.00159 1.94482 A26 1.97342 -0.00043 0.00000 -0.00598 -0.00600 1.96742 A27 1.93974 -0.00120 0.00000 -0.00563 -0.00565 1.93409 A28 1.92401 0.00017 0.00000 0.00247 0.00247 1.92648 A29 1.81048 0.00079 0.00000 0.00745 0.00745 1.81794 A30 1.86458 0.00065 0.00000 0.00121 0.00117 1.86575 A31 1.94001 -0.00076 0.00000 -0.00479 -0.00480 1.93521 A32 1.94032 -0.00049 0.00000 -0.00319 -0.00320 1.93712 A33 1.92630 -0.00061 0.00000 -0.00344 -0.00344 1.92285 A34 1.89515 0.00061 0.00000 0.00325 0.00324 1.89839 A35 1.87796 0.00075 0.00000 0.00494 0.00493 1.88289 A36 1.88196 0.00059 0.00000 0.00384 0.00384 1.88579 A37 1.89849 -0.00185 0.00000 -0.01139 -0.01139 1.88710 A38 1.96200 -0.00370 0.00000 -0.01464 -0.01464 1.94736 D1 1.01071 0.00033 0.00000 0.00509 0.00510 1.01581 D2 -3.10056 -0.00030 0.00000 -0.00428 -0.00428 -3.10485 D3 -0.99500 -0.00013 0.00000 -0.00106 -0.00106 -0.99605 D4 -1.09280 0.00037 0.00000 0.00584 0.00584 -1.08696 D5 1.07910 -0.00026 0.00000 -0.00353 -0.00354 1.07557 D6 -3.09851 -0.00009 0.00000 -0.00031 -0.00031 -3.09882 D7 3.10235 0.00039 0.00000 0.00625 0.00625 3.10860 D8 -1.00893 -0.00023 0.00000 -0.00313 -0.00313 -1.01206 D9 1.09664 -0.00006 0.00000 0.00010 0.00010 1.09674 D10 1.07108 0.00008 0.00000 -0.02247 -0.02247 1.04861 D11 -0.93470 -0.00032 0.00000 -0.02879 -0.02879 -0.96350 D12 -3.05143 -0.00038 0.00000 -0.03223 -0.03222 -3.08365 D13 -1.07886 0.00021 0.00000 -0.01617 -0.01618 -1.09503 D14 -3.08465 -0.00018 0.00000 -0.02249 -0.02250 -3.10714 D15 1.08182 -0.00024 0.00000 -0.02592 -0.02592 1.05589 D16 3.12278 0.00020 0.00000 -0.01800 -0.01800 3.10478 D17 1.11699 -0.00020 0.00000 -0.02432 -0.02433 1.09267 D18 -0.99973 -0.00026 0.00000 -0.02776 -0.02775 -1.02748 D19 -1.11218 0.00005 0.00000 -0.00120 -0.00120 -1.11338 D20 3.05763 0.00013 0.00000 0.00014 0.00014 3.05777 D21 0.97012 0.00010 0.00000 -0.00035 -0.00035 0.96978 D22 1.03026 -0.00022 0.00000 -0.00806 -0.00806 1.02220 D23 -1.08311 -0.00014 0.00000 -0.00672 -0.00672 -1.08983 D24 3.11257 -0.00017 0.00000 -0.00721 -0.00721 3.10536 D25 3.06719 -0.00002 0.00000 -0.00468 -0.00468 3.06251 D26 0.95382 0.00005 0.00000 -0.00334 -0.00334 0.95048 D27 -1.13368 0.00003 0.00000 -0.00383 -0.00383 -1.13751 D28 -1.05599 -0.00004 0.00000 -0.00077 -0.00076 -1.05675 D29 -3.10991 -0.00022 0.00000 -0.00267 -0.00267 -3.11259 D30 1.05792 0.00023 0.00000 0.00091 0.00091 1.05883 D31 0.94970 0.00025 0.00000 0.00390 0.00389 0.95359 D32 -1.10294 -0.00010 0.00000 -0.00221 -0.00221 -1.10515 D33 3.04045 0.00017 0.00000 0.00454 0.00451 3.04497 D34 3.09408 -0.00010 0.00000 -0.00511 -0.00510 3.08898 D35 1.04144 -0.00046 0.00000 -0.01122 -0.01120 1.03024 D36 -1.09835 -0.00019 0.00000 -0.00447 -0.00448 -1.10283 D37 -1.15522 0.00026 0.00000 0.00092 0.00093 -1.15430 D38 3.07532 -0.00010 0.00000 -0.00519 -0.00517 3.07015 D39 0.93553 0.00017 0.00000 0.00156 0.00155 0.93708 D40 -3.07475 -0.00007 0.00000 -0.00647 -0.00647 -3.08122 D41 -0.89741 -0.00007 0.00000 -0.00655 -0.00655 -0.90397 D42 1.19944 -0.00039 0.00000 -0.01318 -0.01317 1.18627 D43 -0.96441 -0.00015 0.00000 -0.00607 -0.00608 -0.97049 D44 1.21293 -0.00015 0.00000 -0.00615 -0.00617 1.20676 D45 -2.97341 -0.00047 0.00000 -0.01278 -0.01278 -2.98619 D46 1.04084 0.00042 0.00000 0.00218 0.00218 1.04303 D47 -3.06500 0.00042 0.00000 0.00210 0.00210 -3.06290 D48 -0.96815 0.00009 0.00000 -0.00453 -0.00451 -0.97267 D49 -1.66061 0.00053 0.00000 0.02675 0.02674 -1.63386 D50 2.53266 0.00051 0.00000 0.02336 0.02337 2.55603 D51 0.49961 -0.00031 0.00000 0.01663 0.01662 0.51623 Item Value Threshold Converged? Maximum Force 0.020787 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.188833 0.001800 NO RMS Displacement 0.035056 0.001200 NO Predicted change in Energy=-1.387236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.160386 1.578522 -1.490847 2 6 0 -2.343449 1.373129 -0.436686 3 1 0 -2.000688 2.225732 0.150692 4 1 0 -3.420399 1.272392 -0.285290 5 6 0 -1.624001 0.097206 -0.015406 6 6 0 -0.126985 0.244744 -0.279974 7 1 0 0.244666 1.090120 0.301647 8 1 0 0.002071 0.504888 -1.333157 9 6 0 0.690493 -1.001324 0.028367 10 1 0 0.277018 -1.851202 -0.517225 11 1 0 0.642900 -1.249637 1.090055 12 6 0 2.143892 -0.870889 -0.367153 13 1 0 2.688892 -1.796976 -0.190712 14 1 0 2.271583 -0.546504 -1.398318 15 6 0 -1.921097 -0.220339 1.446189 16 1 0 -1.529667 0.559358 2.100706 17 1 0 -1.481723 -1.173600 1.735250 18 1 0 -2.999503 -0.282430 1.606362 19 8 0 -2.053977 -0.990347 -0.842292 20 1 0 -2.998644 -1.099031 -0.724382 21 8 0 2.820694 0.104415 0.469056 22 8 0 2.817425 1.290933 -0.077891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089474 0.000000 3 H 1.771732 1.090609 0.000000 4 H 1.770512 1.092195 1.764799 0.000000 5 C 2.158456 1.524159 2.167972 2.163549 0.000000 6 C 2.716596 2.492092 2.760533 3.450023 1.527357 7 H 3.039053 2.706209 2.520717 3.716237 2.139700 8 H 2.419458 2.656872 3.028887 3.660654 2.132318 9 C 4.134142 3.880606 4.203725 4.708248 2.562336 10 H 4.318783 4.155677 4.717568 4.845774 2.768030 11 H 4.745308 4.257713 4.466447 4.976204 2.859173 12 C 5.078298 5.017637 5.199497 5.963362 3.906143 13 H 6.049780 5.952691 6.187964 6.837646 4.713778 14 H 4.915958 5.090014 5.323252 6.078311 4.183584 15 C 3.452440 2.502546 2.769099 2.733893 1.524914 16 H 3.786259 2.786184 2.607915 3.126702 2.168044 17 H 4.294469 3.456256 3.786239 3.718054 2.167946 18 H 3.709443 2.710227 3.067163 2.484547 2.160153 19 O 2.651610 2.415436 3.366307 2.701360 1.432268 20 H 2.908510 2.573640 3.579904 2.448331 1.955319 21 O 5.552060 5.394291 5.277032 6.394095 4.471025 22 O 5.182447 5.173984 4.913279 6.241298 4.599473 6 7 8 9 10 6 C 0.000000 7 H 1.091360 0.000000 8 H 1.092486 1.753263 0.000000 9 C 1.521851 2.155825 2.143909 0.000000 10 H 2.147673 3.053355 2.508486 1.091295 0.000000 11 H 2.168612 2.500928 3.059571 1.091377 1.754736 12 C 2.531625 2.810678 2.722742 1.511892 2.113943 13 H 3.479333 3.814706 3.717898 2.162096 2.434479 14 H 2.762227 3.110757 2.502070 2.177645 2.541034 15 C 2.532742 2.778094 3.456775 3.072550 3.368445 16 H 2.781032 2.581972 3.760400 3.414591 3.991050 17 H 2.812142 3.187486 3.799222 2.767969 2.936999 18 H 3.476713 3.756436 4.274353 4.077125 4.207881 19 O 2.356895 3.304648 2.589211 2.879286 2.506049 20 H 3.201508 4.045265 3.456509 3.766419 3.367290 21 O 3.044594 2.763252 3.369419 2.440209 3.356706 22 O 3.131277 2.608345 3.181159 3.128829 4.064442 11 12 13 14 15 11 H 0.000000 12 C 2.126001 0.000000 13 H 2.475081 1.088942 0.000000 14 H 3.055978 1.088500 1.787775 0.000000 15 C 2.785744 4.498396 5.139770 5.077024 0.000000 16 H 3.002321 4.650911 5.347818 5.283522 1.090659 17 H 2.221730 4.202002 4.635942 4.929483 1.088721 18 H 3.803836 5.540358 6.154768 6.073070 1.092003 19 O 3.327814 4.226362 4.854897 4.383678 2.418205 20 H 4.071328 5.159975 5.754998 5.341795 2.577709 21 O 2.638538 1.452076 2.016916 2.052389 4.852303 22 O 3.542195 2.282716 3.092641 2.327583 5.201957 16 17 18 19 20 16 H 0.000000 17 H 1.771723 0.000000 18 H 1.764484 1.764781 0.000000 19 O 3.367155 2.646654 2.718653 0.000000 20 H 3.590163 2.890743 2.469656 0.958181 0.000000 21 O 4.668501 4.663407 5.942879 5.165323 6.061128 22 O 4.917184 5.276749 6.256903 5.433149 6.321118 21 22 21 O 0.000000 22 O 1.306517 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 -2.148925 1.604025 -1.455121 2 6 0 -2.330991 1.379469 -0.404702 3 1 0 -1.987042 2.220949 0.197825 4 1 0 -3.407844 1.276659 -0.254010 5 6 0 -1.611927 0.095585 -0.007651 6 6 0 -0.115100 0.246995 -0.271094 7 1 0 0.257728 1.081336 0.325514 8 1 0 0.012997 0.526309 -1.319473 9 6 0 0.701892 -1.005032 0.013479 10 1 0 0.287276 -1.844509 -0.547144 11 1 0 0.655276 -1.272726 1.070490 12 6 0 2.154952 -0.868295 -0.381161 13 1 0 2.699534 -1.797805 -0.222307 14 1 0 2.281749 -0.525152 -1.406347 15 6 0 -1.907664 -0.248498 1.448203 16 1 0 -1.515022 0.518828 2.116471 17 1 0 -1.468605 -1.207174 1.719273 18 1 0 -2.985938 -0.312829 1.608380 19 8 0 -2.043502 -0.976362 -0.853857 20 1 0 -2.988113 -1.086588 -0.736933 21 8 0 2.833288 0.091094 0.472043 22 8 0 2.830209 1.287436 -0.053070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9298188 0.7848202 0.7320578 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 490.2145290801 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 = 490.1999538286 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.44D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r023-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008583 -0.000655 -0.001164 Ang= -1.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -462.046006414 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0059 = 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 -0.000060164 0.000138335 -0.000004108 2 6 -0.000427337 0.000606645 0.000055285 3 1 -0.000150777 0.000041669 -0.000114751 4 1 -0.000132112 0.000232044 -0.000118510 5 6 0.000043020 -0.001418499 -0.001781206 6 6 -0.000127641 0.000193511 0.000682094 7 1 -0.000069769 0.000070534 -0.000323282 8 1 0.000130372 0.000105583 0.000086801 9 6 0.000179818 -0.000386070 -0.000596770 10 1 -0.000161418 -0.000015184 0.000146094 11 1 0.000138532 -0.000052462 -0.000128172 12 6 0.002074003 0.000174767 0.002515703 13 1 -0.000049256 -0.000394687 -0.000339379 14 1 0.000020860 -0.000392721 -0.000182985 15 6 -0.000195876 -0.000005341 0.000831622 16 1 -0.000043536 -0.000125654 0.000145954 17 1 -0.000431231 0.000094780 0.000187556 18 1 -0.000001792 -0.000029414 0.000249704 19 8 -0.000740798 0.001147503 0.000998168 20 1 0.000113054 -0.000622636 -0.000516718 21 8 -0.001089208 0.002952542 -0.004624942 22 8 0.000981257 -0.002315246 0.002831842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004624942 RMS 0.001018980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004626491 RMS 0.000740110 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.39D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7507D-01 Trust test= 9.24D-01 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00274 0.00288 0.00314 0.00455 Eigenvalues --- 0.00827 0.01097 0.03328 0.03518 0.04313 Eigenvalues --- 0.04755 0.04853 0.05007 0.05428 0.05457 Eigenvalues --- 0.05525 0.05582 0.05585 0.05849 0.06494 Eigenvalues --- 0.08418 0.08559 0.11639 0.12256 0.12376 Eigenvalues --- 0.13767 0.15966 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16217 0.16525 Eigenvalues --- 0.21940 0.22044 0.22295 0.24742 0.28545 Eigenvalues --- 0.28815 0.28971 0.29716 0.32123 0.34004 Eigenvalues --- 0.34021 0.34050 0.34086 0.34133 0.34168 Eigenvalues --- 0.34189 0.34252 0.34320 0.34421 0.34466 Eigenvalues --- 0.35436 0.36615 0.38735 0.53295 0.56635 RFO step: Lambda=-2.32141801D-04 EMin= 2.32367598D-03 Quartic linear search produced a step of -0.06915. Iteration 1 RMS(Cart)= 0.02123378 RMS(Int)= 0.00016073 Iteration 2 RMS(Cart)= 0.00026033 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 0.00002 0.00063 -0.00135 -0.00072 2.05809 R2 2.06095 -0.00008 0.00063 -0.00161 -0.00098 2.05997 R3 2.06395 0.00009 0.00064 -0.00117 -0.00053 2.06342 R4 2.88024 0.00127 0.00157 0.00058 0.00215 2.88239 R5 2.88629 0.00197 0.00178 0.00248 0.00425 2.89054 R6 2.88167 0.00150 0.00160 0.00129 0.00288 2.88455 R7 2.70659 -0.00049 0.00166 -0.00486 -0.00320 2.70339 R8 2.06237 -0.00014 0.00056 -0.00164 -0.00108 2.06130 R9 2.06450 -0.00004 0.00060 -0.00145 -0.00085 2.06364 R10 2.87588 0.00140 0.00161 0.00089 0.00250 2.87838 R11 2.06225 0.00000 0.00068 -0.00151 -0.00083 2.06142 R12 2.06240 -0.00012 0.00064 -0.00174 -0.00110 2.06130 R13 2.85706 0.00181 0.00152 0.00222 0.00374 2.86080 R14 2.05780 0.00026 0.00068 -0.00083 -0.00015 2.05766 R15 2.05697 0.00006 0.00057 -0.00111 -0.00054 2.05642 R16 2.74403 -0.00066 0.00177 -0.00561 -0.00385 2.74018 R17 2.06105 -0.00002 0.00064 -0.00146 -0.00083 2.06022 R18 2.05738 -0.00021 0.00057 -0.00184 -0.00126 2.05612 R19 2.06359 0.00004 0.00063 -0.00130 -0.00067 2.06292 R20 1.81070 -0.00010 0.00111 -0.00264 -0.00153 1.80917 R21 2.46896 -0.00329 0.00235 -0.01024 -0.00789 2.46107 A1 1.89751 -0.00016 -0.00023 -0.00068 -0.00091 1.89660 A2 1.89357 -0.00022 -0.00030 -0.00058 -0.00087 1.89269 A3 1.92405 0.00010 0.00018 0.00007 0.00026 1.92430 A4 1.88320 -0.00023 -0.00029 -0.00048 -0.00077 1.88243 A5 1.93609 0.00016 0.00033 0.00017 0.00049 1.93659 A6 1.92828 0.00033 0.00027 0.00144 0.00171 1.92999 A7 1.91124 -0.00017 0.00011 -0.00181 -0.00170 1.90955 A8 1.92547 -0.00027 0.00005 -0.00330 -0.00325 1.92222 A9 1.91174 0.00004 -0.00015 -0.00074 -0.00090 1.91084 A10 1.95746 0.00037 0.00043 0.00200 0.00242 1.95988 A11 1.84168 0.00010 -0.00033 0.00344 0.00310 1.84479 A12 1.91426 -0.00004 -0.00013 0.00066 0.00052 1.91478 A13 1.89261 -0.00045 0.00001 0.00058 0.00057 1.89318 A14 1.88155 -0.00053 -0.00031 -0.00276 -0.00306 1.87848 A15 1.99578 0.00166 0.00069 0.00669 0.00737 2.00315 A16 1.86406 0.00012 -0.00024 -0.00312 -0.00336 1.86071 A17 1.92126 -0.00034 0.00014 0.00087 0.00099 1.92225 A18 1.90375 -0.00055 -0.00036 -0.00297 -0.00332 1.90042 A19 1.91011 -0.00052 -0.00026 -0.00211 -0.00238 1.90773 A20 1.93903 -0.00033 0.00012 -0.00050 -0.00038 1.93864 A21 1.97440 0.00154 0.00085 0.00545 0.00630 1.98070 A22 1.86778 0.00018 -0.00027 -0.00148 -0.00175 1.86603 A23 1.87614 -0.00040 -0.00032 -0.00069 -0.00101 1.87513 A24 1.89235 -0.00055 -0.00019 -0.00104 -0.00123 1.89112 A25 1.94482 -0.00044 -0.00011 -0.00305 -0.00318 1.94165 A26 1.96742 -0.00029 0.00041 -0.00253 -0.00213 1.96529 A27 1.93409 0.00132 0.00039 0.00618 0.00657 1.94066 A28 1.92648 -0.00004 -0.00017 -0.00400 -0.00418 1.92229 A29 1.81794 -0.00022 -0.00052 0.00239 0.00188 1.81982 A30 1.86575 -0.00030 -0.00008 0.00166 0.00158 1.86733 A31 1.93521 0.00017 0.00033 0.00051 0.00084 1.93605 A32 1.93712 0.00040 0.00022 0.00191 0.00213 1.93925 A33 1.92285 0.00021 0.00024 0.00027 0.00051 1.92336 A34 1.89839 -0.00022 -0.00022 -0.00004 -0.00027 1.89812 A35 1.88289 -0.00022 -0.00034 -0.00072 -0.00107 1.88182 A36 1.88579 -0.00037 -0.00027 -0.00206 -0.00233 1.88347 A37 1.88710 0.00147 0.00079 0.00673 0.00752 1.89462 A38 1.94736 0.00463 0.00101 0.01494 0.01595 1.96331 D1 1.01581 -0.00007 -0.00035 -0.00439 -0.00474 1.01107 D2 -3.10485 0.00009 0.00030 -0.00533 -0.00503 -3.10988 D3 -0.99605 -0.00011 0.00007 -0.00709 -0.00701 -1.00307 D4 -1.08696 -0.00004 -0.00040 -0.00369 -0.00409 -1.09105 D5 1.07557 0.00013 0.00024 -0.00463 -0.00438 1.07119 D6 -3.09882 -0.00008 0.00002 -0.00639 -0.00637 -3.10519 D7 3.10860 -0.00007 -0.00043 -0.00414 -0.00457 3.10403 D8 -1.01206 0.00010 0.00022 -0.00508 -0.00486 -1.01692 D9 1.09674 -0.00011 -0.00001 -0.00684 -0.00684 1.08990 D10 1.04861 -0.00031 0.00155 -0.01217 -0.01062 1.03799 D11 -0.96350 0.00005 0.00199 -0.00738 -0.00539 -0.96889 D12 -3.08365 0.00006 0.00223 -0.00595 -0.00372 -3.08736 D13 -1.09503 -0.00009 0.00112 -0.00803 -0.00691 -1.10194 D14 -3.10714 0.00027 0.00156 -0.00324 -0.00168 -3.10882 D15 1.05589 0.00028 0.00179 -0.00181 -0.00001 1.05589 D16 3.10478 -0.00030 0.00124 -0.01206 -0.01083 3.09395 D17 1.09267 0.00006 0.00168 -0.00727 -0.00560 1.08707 D18 -1.02748 0.00006 0.00192 -0.00584 -0.00392 -1.03140 D19 -1.11338 -0.00002 0.00008 -0.02223 -0.02215 -1.13553 D20 3.05777 -0.00013 -0.00001 -0.02381 -0.02382 3.03395 D21 0.96978 -0.00005 0.00002 -0.02264 -0.02262 0.94716 D22 1.02220 -0.00018 0.00056 -0.02553 -0.02498 0.99723 D23 -1.08983 -0.00029 0.00046 -0.02711 -0.02665 -1.11648 D24 3.10536 -0.00021 0.00050 -0.02594 -0.02544 3.07992 D25 3.06251 0.00013 0.00032 -0.01963 -0.01931 3.04321 D26 0.95048 0.00003 0.00023 -0.02121 -0.02098 0.92950 D27 -1.13751 0.00010 0.00026 -0.02004 -0.01977 -1.15729 D28 -1.05675 0.00005 0.00005 -0.00034 -0.00029 -1.05703 D29 -3.11259 0.00019 0.00018 0.00027 0.00046 -3.11213 D30 1.05883 -0.00029 -0.00006 -0.00448 -0.00454 1.05429 D31 0.95359 -0.00034 -0.00027 -0.02866 -0.02894 0.92465 D32 -1.10515 -0.00004 0.00015 -0.02523 -0.02508 -1.13023 D33 3.04497 -0.00020 -0.00031 -0.02745 -0.02777 3.01720 D34 3.08898 0.00001 0.00035 -0.02242 -0.02207 3.06691 D35 1.03024 0.00030 0.00077 -0.01899 -0.01821 1.01203 D36 -1.10283 0.00014 0.00031 -0.02121 -0.02090 -1.12373 D37 -1.15430 -0.00036 -0.00006 -0.02743 -0.02749 -1.18179 D38 3.07015 -0.00007 0.00036 -0.02400 -0.02364 3.04651 D39 0.93708 -0.00022 -0.00011 -0.02622 -0.02633 0.91076 D40 -3.08122 0.00038 0.00045 0.00595 0.00639 -3.07483 D41 -0.90397 -0.00025 0.00045 -0.00369 -0.00323 -0.90720 D42 1.18627 0.00010 0.00091 0.00104 0.00195 1.18822 D43 -0.97049 0.00041 0.00042 0.00623 0.00664 -0.96385 D44 1.20676 -0.00021 0.00043 -0.00341 -0.00298 1.20378 D45 -2.98619 0.00014 0.00088 0.00132 0.00220 -2.98398 D46 1.04303 0.00015 -0.00015 0.00361 0.00346 1.04648 D47 -3.06290 -0.00048 -0.00015 -0.00603 -0.00616 -3.06907 D48 -0.97267 -0.00013 0.00031 -0.00129 -0.00098 -0.97365 D49 -1.63386 -0.00010 -0.00185 0.00187 0.00003 -1.63384 D50 2.55603 -0.00013 -0.00162 0.00094 -0.00069 2.55535 D51 0.51623 0.00015 -0.00115 0.00362 0.00248 0.51871 Item Value Threshold Converged? Maximum Force 0.004626 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.084449 0.001800 NO RMS Displacement 0.021213 0.001200 NO Predicted change in Energy=-1.235784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.149421 1.587317 -1.484301 2 6 0 -2.345312 1.373195 -0.434585 3 1 0 -2.011773 2.221858 0.162760 4 1 0 -3.423864 1.271102 -0.298280 5 6 0 -1.628276 0.094406 -0.013775 6 6 0 -0.127265 0.246897 -0.265586 7 1 0 0.236053 1.095882 0.314974 8 1 0 0.006792 0.507765 -1.317495 9 6 0 0.701081 -0.993215 0.044283 10 1 0 0.279851 -1.849558 -0.484119 11 1 0 0.669564 -1.230123 1.108571 12 6 0 2.150829 -0.870370 -0.373985 13 1 0 2.692404 -1.798395 -0.197655 14 1 0 2.262063 -0.563067 -1.411962 15 6 0 -1.940889 -0.227507 1.445220 16 1 0 -1.536994 0.538039 2.108086 17 1 0 -1.526412 -1.192011 1.731224 18 1 0 -3.020861 -0.267058 1.599470 19 8 0 -2.052812 -0.987317 -0.848153 20 1 0 -2.997369 -1.101550 -0.741759 21 8 0 2.848592 0.109892 0.435230 22 8 0 2.853132 1.292978 -0.109176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089094 0.000000 3 H 1.770424 1.090091 0.000000 4 H 1.769419 1.091914 1.763661 0.000000 5 C 2.159357 1.525295 2.168937 2.165570 0.000000 6 C 2.714978 2.493359 2.763208 3.452192 1.529607 7 H 3.028099 2.702256 2.518673 3.715075 2.141671 8 H 2.417128 2.657234 3.033788 3.659355 2.131666 9 C 4.137762 3.887123 4.208362 4.718014 2.571419 10 H 4.325949 4.156930 4.716611 4.846706 2.764266 11 H 4.754748 4.271776 4.472170 4.999151 2.879949 12 C 5.075941 5.025191 5.213178 5.972339 3.916909 13 H 6.046633 5.957659 6.198517 6.844024 4.720676 14 H 4.908215 5.092375 5.338655 6.077354 4.185921 15 C 3.452414 2.501893 2.765704 2.735842 1.526440 16 H 3.792267 2.795717 2.616286 3.144559 2.169662 17 H 4.295626 3.455663 3.788160 3.712968 2.170315 18 H 3.702399 2.698922 3.045834 2.475844 2.161599 19 O 2.653819 2.414252 3.364882 2.698629 1.430574 20 H 2.915543 2.577576 3.582541 2.451132 1.958236 21 O 5.554054 5.415639 5.306391 6.421071 4.499354 22 O 5.196455 5.209236 4.960248 6.279882 4.639902 6 7 8 9 10 6 C 0.000000 7 H 1.090790 0.000000 8 H 1.092033 1.750256 0.000000 9 C 1.523172 2.157278 2.142293 0.000000 10 H 2.146770 3.052225 2.515164 1.090856 0.000000 11 H 2.169063 2.495602 3.057012 1.090793 1.752780 12 C 2.539636 2.829695 2.717787 1.513871 2.114591 13 H 3.484016 3.830572 3.712806 2.161531 2.430040 14 H 2.771121 3.136740 2.498371 2.177692 2.538724 15 C 2.537941 2.787093 3.459288 3.086898 3.359327 16 H 2.776043 2.582661 3.757498 3.407785 3.964980 17 H 2.831134 3.216598 3.812433 2.801253 2.933035 18 H 3.480730 3.756997 4.275011 4.098629 4.211929 19 O 2.360169 3.306279 2.587957 2.894893 2.513423 20 H 3.206641 4.049742 3.456349 3.782609 3.371359 21 O 3.060333 2.794995 3.362466 2.445707 3.359029 22 O 3.162517 2.658543 3.190337 3.143493 4.078957 11 12 13 14 15 11 H 0.000000 12 C 2.126391 0.000000 13 H 2.474074 1.088864 0.000000 14 H 3.055177 1.088212 1.784873 0.000000 15 C 2.816564 4.523818 5.160826 5.093220 0.000000 16 H 2.999054 4.663081 5.353800 5.294904 1.090221 17 H 2.282862 4.249407 4.678321 4.962634 1.088052 18 H 3.845479 5.568203 6.181913 6.088155 1.091649 19 O 3.361406 4.231915 4.857784 4.372186 2.418552 20 H 4.109337 5.166493 5.758052 5.329237 2.581274 21 O 2.645220 1.450040 2.016555 2.051587 4.906428 22 O 3.552030 2.289854 3.096813 2.343400 5.264091 16 17 18 19 20 16 H 0.000000 17 H 1.770652 0.000000 18 H 1.763159 1.762462 0.000000 19 O 3.366322 2.640489 2.728873 0.000000 20 H 3.597577 2.878809 2.485615 0.957370 0.000000 21 O 4.713292 4.745019 5.995667 5.184081 6.085076 22 O 4.975881 5.361217 6.313238 5.460231 6.353132 21 22 21 O 0.000000 22 O 1.302341 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 -2.131610 1.638941 -1.430205 2 6 0 -2.333049 1.389837 -0.389294 3 1 0 -1.999971 2.216717 0.238102 4 1 0 -3.412513 1.286345 -0.261527 5 6 0 -1.621572 0.095376 -0.008906 6 6 0 -0.118970 0.251919 -0.248444 7 1 0 0.243967 1.079604 0.362324 8 1 0 0.020776 0.548000 -1.290243 9 6 0 0.704447 -1.000443 0.022897 10 1 0 0.283331 -1.837085 -0.536262 11 1 0 0.667247 -1.273301 1.078356 12 6 0 2.156489 -0.867720 -0.384245 13 1 0 2.694639 -1.802793 -0.237075 14 1 0 2.273477 -0.525638 -1.410646 15 6 0 -1.941963 -0.275026 1.436836 16 1 0 -1.539071 0.466351 2.127213 17 1 0 -1.531529 -1.249911 1.691788 18 1 0 -3.022757 -0.316619 1.584659 19 8 0 -2.045176 -0.956103 -0.881542 20 1 0 -2.990540 -1.071105 -0.783461 21 8 0 2.853152 0.082408 0.461055 22 8 0 2.863557 1.283299 -0.042775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9371743 0.7759176 0.7243466 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 489.2660273886 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 = 489.2514625366 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r023-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006786 0.001233 0.001138 Ang= -0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.046115199 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0059 = 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 0.000018992 0.000143351 -0.000286376 2 6 0.000062318 0.000408883 -0.000024456 3 1 0.000011738 0.000284939 0.000119470 4 1 -0.000215065 -0.000040131 -0.000002646 5 6 -0.000220844 -0.000718159 -0.000551153 6 6 0.000030569 -0.000092606 -0.000057636 7 1 0.000074094 0.000260513 0.000148984 8 1 0.000019927 0.000177643 -0.000336034 9 6 -0.000277700 0.000094827 0.000058604 10 1 -0.000079068 -0.000323411 -0.000205609 11 1 -0.000133666 -0.000087511 0.000494062 12 6 0.000409254 0.000774840 0.000512242 13 1 0.000138925 -0.000164143 0.000073783 14 1 -0.000041246 -0.000007103 -0.000561101 15 6 0.000095956 0.000125352 0.000283265 16 1 0.000069212 0.000143589 0.000233358 17 1 0.000352571 -0.000366693 0.000034881 18 1 -0.000271305 -0.000029373 0.000096682 19 8 0.000848563 0.000249864 0.000074953 20 1 -0.000560404 -0.000187862 0.000023887 21 8 -0.000106368 -0.000253359 -0.000122545 22 8 -0.000226451 -0.000393450 -0.000006617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848563 RMS 0.000286407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809520 RMS 0.000232829 Search for a local minimum. Step number 3 out of a maximum of 120 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 1 2 3 DE= -1.09D-04 DEPred=-1.24D-04 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 6.3080D-01 3.2601D-01 Trust test= 8.80D-01 RLast= 1.09D-01 DXMaxT set to 3.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.00285 0.00286 0.00320 0.00456 Eigenvalues --- 0.00824 0.01096 0.03314 0.03484 0.04302 Eigenvalues --- 0.04758 0.04844 0.04953 0.05369 0.05450 Eigenvalues --- 0.05519 0.05571 0.05579 0.06143 0.06499 Eigenvalues --- 0.08478 0.08635 0.11631 0.12317 0.12432 Eigenvalues --- 0.13796 0.15737 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16217 0.16527 Eigenvalues --- 0.21788 0.22025 0.22830 0.26387 0.28792 Eigenvalues --- 0.28844 0.29259 0.29712 0.31207 0.34014 Eigenvalues --- 0.34020 0.34051 0.34088 0.34146 0.34177 Eigenvalues --- 0.34189 0.34256 0.34324 0.34425 0.34471 Eigenvalues --- 0.35466 0.37710 0.38872 0.53608 0.54920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.16755076D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89520 0.10480 Iteration 1 RMS(Cart)= 0.01051279 RMS(Int)= 0.00004097 Iteration 2 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00031 0.00008 0.00063 0.00071 2.05880 R2 2.05997 0.00029 0.00010 0.00053 0.00063 2.06061 R3 2.06342 0.00022 0.00006 0.00045 0.00050 2.06392 R4 2.88239 0.00078 -0.00022 0.00292 0.00270 2.88509 R5 2.89054 -0.00019 -0.00045 0.00045 0.00001 2.89054 R6 2.88455 0.00060 -0.00030 0.00254 0.00224 2.88679 R7 2.70339 -0.00019 0.00034 -0.00116 -0.00082 2.70257 R8 2.06130 0.00031 0.00011 0.00055 0.00066 2.06196 R9 2.06364 0.00037 0.00009 0.00077 0.00086 2.06450 R10 2.87838 0.00017 -0.00026 0.00113 0.00086 2.87924 R11 2.06142 0.00038 0.00009 0.00081 0.00090 2.06232 R12 2.06130 0.00050 0.00012 0.00106 0.00118 2.06248 R13 2.86080 0.00019 -0.00039 0.00148 0.00109 2.86189 R14 2.05766 0.00022 0.00002 0.00055 0.00056 2.05822 R15 2.05642 0.00053 0.00006 0.00124 0.00130 2.05772 R16 2.74018 -0.00067 0.00040 -0.00251 -0.00210 2.73807 R17 2.06022 0.00027 0.00009 0.00051 0.00060 2.06081 R18 2.05612 0.00047 0.00013 0.00092 0.00105 2.05717 R19 2.06292 0.00028 0.00007 0.00059 0.00066 2.06358 R20 1.80917 0.00058 0.00016 0.00060 0.00076 1.80993 R21 2.46107 -0.00035 0.00083 -0.00234 -0.00151 2.45955 A1 1.89660 -0.00010 0.00010 -0.00058 -0.00048 1.89612 A2 1.89269 -0.00004 0.00009 -0.00063 -0.00054 1.89215 A3 1.92430 0.00011 -0.00003 0.00068 0.00065 1.92495 A4 1.88243 -0.00004 0.00008 -0.00046 -0.00038 1.88205 A5 1.93659 0.00014 -0.00005 0.00097 0.00092 1.93751 A6 1.92999 -0.00006 -0.00018 -0.00005 -0.00023 1.92976 A7 1.90955 0.00012 0.00018 0.00015 0.00033 1.90987 A8 1.92222 0.00017 0.00034 0.00115 0.00149 1.92371 A9 1.91084 0.00005 0.00009 0.00185 0.00195 1.91279 A10 1.95988 -0.00033 -0.00025 -0.00257 -0.00282 1.95706 A11 1.84479 -0.00010 -0.00033 -0.00126 -0.00158 1.84321 A12 1.91478 0.00009 -0.00005 0.00069 0.00063 1.91540 A13 1.89318 0.00022 -0.00006 -0.00007 -0.00012 1.89305 A14 1.87848 0.00023 0.00032 0.00063 0.00095 1.87944 A15 2.00315 -0.00081 -0.00077 -0.00176 -0.00253 2.00061 A16 1.86071 -0.00014 0.00035 -0.00056 -0.00021 1.86050 A17 1.92225 0.00021 -0.00010 0.00024 0.00014 1.92239 A18 1.90042 0.00033 0.00035 0.00159 0.00193 1.90236 A19 1.90773 0.00013 0.00025 0.00023 0.00048 1.90821 A20 1.93864 -0.00006 0.00004 -0.00082 -0.00078 1.93786 A21 1.98070 -0.00015 -0.00066 0.00085 0.00019 1.98089 A22 1.86603 -0.00003 0.00018 -0.00036 -0.00018 1.86586 A23 1.87513 -0.00003 0.00011 -0.00050 -0.00040 1.87473 A24 1.89112 0.00015 0.00013 0.00055 0.00068 1.89180 A25 1.94165 0.00012 0.00033 -0.00024 0.00009 1.94173 A26 1.96529 -0.00011 0.00022 -0.00129 -0.00106 1.96423 A27 1.94066 -0.00020 -0.00069 0.00080 0.00011 1.94078 A28 1.92229 -0.00002 0.00044 -0.00112 -0.00068 1.92161 A29 1.81982 0.00001 -0.00020 0.00031 0.00011 1.81993 A30 1.86733 0.00021 -0.00017 0.00174 0.00157 1.86891 A31 1.93605 0.00014 -0.00009 0.00089 0.00080 1.93685 A32 1.93925 -0.00025 -0.00022 -0.00112 -0.00134 1.93791 A33 1.92336 0.00012 -0.00005 0.00112 0.00107 1.92443 A34 1.89812 -0.00001 0.00003 -0.00070 -0.00067 1.89745 A35 1.88182 -0.00008 0.00011 -0.00025 -0.00014 1.88169 A36 1.88347 0.00008 0.00024 0.00004 0.00028 1.88375 A37 1.89462 0.00021 -0.00079 0.00297 0.00218 1.89680 A38 1.96331 -0.00064 -0.00167 0.00150 -0.00017 1.96314 D1 1.01107 0.00007 0.00050 -0.00515 -0.00465 1.00642 D2 -3.10988 -0.00015 0.00053 -0.00751 -0.00698 -3.11686 D3 -1.00307 0.00009 0.00074 -0.00476 -0.00402 -1.00709 D4 -1.09105 0.00004 0.00043 -0.00551 -0.00508 -1.09613 D5 1.07119 -0.00018 0.00046 -0.00787 -0.00741 1.06377 D6 -3.10519 0.00006 0.00067 -0.00512 -0.00445 -3.10964 D7 3.10403 0.00004 0.00048 -0.00553 -0.00505 3.09898 D8 -1.01692 -0.00018 0.00051 -0.00789 -0.00739 -1.02430 D9 1.08990 0.00007 0.00072 -0.00514 -0.00442 1.08547 D10 1.03799 0.00003 0.00111 -0.01429 -0.01318 1.02482 D11 -0.96889 -0.00003 0.00056 -0.01393 -0.01336 -0.98225 D12 -3.08736 -0.00009 0.00039 -0.01527 -0.01488 -3.10224 D13 -1.10194 -0.00005 0.00072 -0.01411 -0.01339 -1.11533 D14 -3.10882 -0.00011 0.00018 -0.01376 -0.01358 -3.12240 D15 1.05589 -0.00017 0.00000 -0.01510 -0.01510 1.04079 D16 3.09395 0.00010 0.00113 -0.01273 -0.01159 3.08236 D17 1.08707 0.00004 0.00059 -0.01237 -0.01178 1.07529 D18 -1.03140 -0.00003 0.00041 -0.01371 -0.01330 -1.04470 D19 -1.13553 0.00004 0.00232 0.00552 0.00784 -1.12769 D20 3.03395 0.00013 0.00250 0.00656 0.00906 3.04301 D21 0.94716 0.00011 0.00237 0.00650 0.00887 0.95603 D22 0.99723 0.00009 0.00262 0.00475 0.00737 1.00460 D23 -1.11648 0.00018 0.00279 0.00580 0.00859 -1.10789 D24 3.07992 0.00016 0.00267 0.00574 0.00840 3.08832 D25 3.04321 -0.00019 0.00202 0.00205 0.00408 3.04728 D26 0.92950 -0.00010 0.00220 0.00310 0.00530 0.93480 D27 -1.15729 -0.00012 0.00207 0.00304 0.00511 -1.15218 D28 -1.05703 -0.00009 0.00003 -0.00341 -0.00338 -1.06042 D29 -3.11213 -0.00020 -0.00005 -0.00383 -0.00388 -3.11601 D30 1.05429 0.00021 0.00048 -0.00039 0.00008 1.05438 D31 0.92465 0.00007 0.00303 -0.00343 -0.00040 0.92425 D32 -1.13023 0.00006 0.00263 -0.00264 -0.00001 -1.13024 D33 3.01720 0.00002 0.00291 -0.00336 -0.00045 3.01675 D34 3.06691 -0.00006 0.00231 -0.00462 -0.00231 3.06460 D35 1.01203 -0.00007 0.00191 -0.00383 -0.00192 1.01011 D36 -1.12373 -0.00011 0.00219 -0.00455 -0.00236 -1.12608 D37 -1.18179 0.00007 0.00288 -0.00424 -0.00136 -1.18315 D38 3.04651 0.00006 0.00248 -0.00344 -0.00097 3.04555 D39 0.91076 0.00003 0.00276 -0.00416 -0.00140 0.90935 D40 -3.07483 -0.00007 -0.00067 -0.00257 -0.00324 -3.07808 D41 -0.90720 -0.00008 0.00034 -0.00521 -0.00487 -0.91207 D42 1.18822 -0.00003 -0.00020 -0.00330 -0.00350 1.18472 D43 -0.96385 -0.00002 -0.00070 -0.00210 -0.00280 -0.96665 D44 1.20378 -0.00004 0.00031 -0.00474 -0.00443 1.19935 D45 -2.98398 0.00001 -0.00023 -0.00283 -0.00306 -2.98705 D46 1.04648 0.00001 -0.00036 -0.00251 -0.00287 1.04362 D47 -3.06907 -0.00001 0.00065 -0.00515 -0.00450 -3.07357 D48 -0.97365 0.00005 0.00010 -0.00323 -0.00313 -0.97678 D49 -1.63384 0.00013 0.00000 0.00859 0.00859 -1.62525 D50 2.55535 0.00009 0.00007 0.00828 0.00836 2.56370 D51 0.51871 0.00001 -0.00026 0.00865 0.00839 0.52710 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.034313 0.001800 NO RMS Displacement 0.010517 0.001200 NO Predicted change in Energy=-1.578711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.147588 1.603022 -1.477812 2 6 0 -2.345660 1.379397 -0.430099 3 1 0 -2.014700 2.223906 0.175127 4 1 0 -3.424776 1.275440 -0.297579 5 6 0 -1.628583 0.096141 -0.017869 6 6 0 -0.127710 0.248295 -0.270728 7 1 0 0.234829 1.101818 0.304297 8 1 0 0.007199 0.502103 -1.324725 9 6 0 0.699113 -0.990400 0.050904 10 1 0 0.277324 -1.851603 -0.470085 11 1 0 0.665764 -1.217383 1.117934 12 6 0 2.149869 -0.873391 -0.367619 13 1 0 2.690993 -1.799709 -0.179497 14 1 0 2.261164 -0.580147 -1.410366 15 6 0 -1.935684 -0.234828 1.441509 16 1 0 -1.535146 0.529934 2.107827 17 1 0 -1.512599 -1.198107 1.721078 18 1 0 -3.015147 -0.283236 1.599230 19 8 0 -2.052923 -0.981221 -0.857227 20 1 0 -2.997226 -1.100031 -0.749963 21 8 0 2.846933 0.115717 0.429348 22 8 0 2.843670 1.293440 -0.124695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089470 0.000000 3 H 1.770696 1.090426 0.000000 4 H 1.769596 1.092181 1.763903 0.000000 5 C 2.161363 1.526722 2.171110 2.166863 0.000000 6 C 2.715188 2.494813 2.768133 3.453461 1.529610 7 H 3.017122 2.697278 2.517170 3.712830 2.141840 8 H 2.424575 2.665698 3.049957 3.664905 2.132711 9 C 4.143249 3.888180 4.208560 4.718255 2.569721 10 H 4.339371 4.161851 4.720111 4.849093 2.762369 11 H 4.754738 4.267124 4.462762 4.995034 2.877399 12 C 5.082646 5.028791 5.218377 5.974868 3.916505 13 H 6.056077 5.961325 6.201515 6.846395 4.720075 14 H 4.920149 5.101329 5.353458 6.083700 4.186471 15 C 3.456159 2.505338 2.766829 2.742760 1.527625 16 H 3.792547 2.796352 2.614353 3.148406 2.171518 17 H 4.299120 3.459057 3.788435 3.721536 2.170822 18 H 3.711983 2.707533 3.052003 2.489006 2.163677 19 O 2.659399 2.416744 3.367501 2.699576 1.430138 20 H 2.925431 2.583489 3.587438 2.455670 1.959585 21 O 5.549286 5.412814 5.305145 6.419323 4.497846 22 O 5.180678 5.199020 4.955746 6.270856 4.630980 6 7 8 9 10 6 C 0.000000 7 H 1.091142 0.000000 8 H 1.092487 1.750767 0.000000 9 C 1.523630 2.158042 2.144449 0.000000 10 H 2.147874 3.053550 2.518592 1.091332 0.000000 11 H 2.169377 2.495276 3.058909 1.091415 1.753547 12 C 2.540656 2.832013 2.720123 1.514446 2.115142 13 H 3.485360 3.832188 3.716536 2.162326 2.431653 14 H 2.773411 3.142468 2.501791 2.177985 2.536996 15 C 2.536519 2.791236 3.459755 3.073569 3.341490 16 H 2.778078 2.590865 3.763244 3.396212 3.949986 17 H 2.824409 3.217208 3.804919 2.779261 2.903804 18 H 3.480884 3.762654 4.277948 4.085721 4.193114 19 O 2.358418 3.304844 2.581260 2.898014 2.517437 20 H 3.206520 4.050405 3.453079 3.783693 3.371331 21 O 3.058788 2.794838 3.360082 2.445372 3.358901 22 O 3.153214 2.650812 3.179914 3.137816 4.073907 11 12 13 14 15 11 H 0.000000 12 C 2.127854 0.000000 13 H 2.474668 1.089161 0.000000 14 H 3.056741 1.088898 1.785252 0.000000 15 C 2.799580 4.513585 5.146130 5.085859 0.000000 16 H 2.979431 4.655801 5.340350 5.293573 1.090536 17 H 2.260403 4.228684 4.652343 4.942580 1.088607 18 H 3.827974 5.558252 6.166328 6.081552 1.091998 19 O 3.368723 4.232588 4.861479 4.367856 2.419718 20 H 4.113431 5.166251 5.759412 5.325136 2.584183 21 O 2.647414 1.448926 2.015903 2.052291 4.901099 22 O 3.548469 2.288127 3.097400 2.345760 5.256502 16 17 18 19 20 16 H 0.000000 17 H 1.770934 0.000000 18 H 1.763609 1.763373 0.000000 19 O 3.367971 2.643226 2.728964 0.000000 20 H 3.600198 2.884403 2.487205 0.957774 0.000000 21 O 4.710783 4.732887 5.990973 5.183351 6.084654 22 O 4.974045 5.347127 6.307421 5.448606 6.343164 21 22 21 O 0.000000 22 O 1.301540 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 -2.129199 1.667493 -1.402948 2 6 0 -2.332978 1.397497 -0.367322 3 1 0 -2.003075 2.213107 0.276863 4 1 0 -3.412975 1.290417 -0.244845 5 6 0 -1.620916 0.095199 -0.009738 6 6 0 -0.118462 0.254771 -0.248219 7 1 0 0.243190 1.080664 0.366354 8 1 0 0.022256 0.555361 -1.289070 9 6 0 0.703896 -0.999216 0.021396 10 1 0 0.282710 -1.835059 -0.539829 11 1 0 0.664735 -1.273850 1.076966 12 6 0 2.156976 -0.867178 -0.384402 13 1 0 2.695022 -1.802382 -0.235501 14 1 0 2.274115 -0.527639 -1.412357 15 6 0 -1.936012 -0.300261 1.431776 16 1 0 -1.537019 0.432759 2.133741 17 1 0 -1.516542 -1.276200 1.669796 18 1 0 -3.016352 -0.352981 1.581924 19 8 0 -2.043574 -0.942267 -0.898738 20 1 0 -2.988670 -1.063390 -0.801506 21 8 0 2.852360 0.083338 0.459604 22 8 0 2.854562 1.284781 -0.040932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9338949 0.7775725 0.7255868 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 489.3760271502 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 = 489.3614539551 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r023-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005317 -0.000183 -0.000349 Ang= -0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.046128062 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0059 = 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 0.000022592 -0.000011109 -0.000070577 2 6 0.000043397 -0.000101219 0.000061626 3 1 0.000040188 -0.000000625 0.000043825 4 1 -0.000056352 -0.000058746 0.000001497 5 6 -0.000118903 -0.000170237 -0.000087070 6 6 0.000144956 0.000021782 0.000028894 7 1 0.000048089 0.000026868 0.000051127 8 1 -0.000043606 0.000024294 -0.000027158 9 6 -0.000042303 0.000024642 -0.000000803 10 1 -0.000009707 -0.000062575 -0.000093319 11 1 0.000042656 0.000042375 0.000032520 12 6 0.000014213 0.000299946 0.000012841 13 1 0.000019555 -0.000012973 0.000065942 14 1 -0.000025945 -0.000023232 -0.000113782 15 6 -0.000112065 0.000072328 -0.000012658 16 1 0.000043338 0.000049523 0.000009968 17 1 -0.000025901 -0.000040371 -0.000037279 18 1 -0.000064698 0.000026525 -0.000014371 19 8 0.000252430 0.000180537 0.000028788 20 1 -0.000144583 -0.000006472 0.000096953 21 8 0.000111641 -0.000683768 0.000348074 22 8 -0.000138994 0.000402507 -0.000325038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683768 RMS 0.000139782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503980 RMS 0.000086507 Search for a local minimum. Step number 4 out of a maximum of 120 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 1 2 3 4 DE= -1.29D-05 DEPred=-1.58D-05 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 6.3080D-01 1.6018D-01 Trust test= 8.15D-01 RLast= 5.34D-02 DXMaxT set to 3.75D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.00274 0.00295 0.00344 0.00452 Eigenvalues --- 0.00769 0.01085 0.03372 0.03484 0.04334 Eigenvalues --- 0.04759 0.04861 0.04925 0.05393 0.05454 Eigenvalues --- 0.05512 0.05567 0.05570 0.06258 0.06719 Eigenvalues --- 0.08489 0.08601 0.11586 0.12262 0.12405 Eigenvalues --- 0.13680 0.15788 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.16370 0.16807 Eigenvalues --- 0.21842 0.22021 0.23574 0.26545 0.28502 Eigenvalues --- 0.28818 0.29608 0.29765 0.30590 0.33846 Eigenvalues --- 0.34022 0.34025 0.34062 0.34144 0.34173 Eigenvalues --- 0.34184 0.34238 0.34270 0.34324 0.34487 Eigenvalues --- 0.34752 0.37133 0.38926 0.53794 0.57258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.66214285D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85215 0.13182 0.01603 Iteration 1 RMS(Cart)= 0.00500297 RMS(Int)= 0.00000951 Iteration 2 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00007 -0.00009 0.00039 0.00029 2.05909 R2 2.06061 0.00004 -0.00008 0.00027 0.00020 2.06080 R3 2.06392 0.00006 -0.00007 0.00030 0.00024 2.06416 R4 2.88509 -0.00018 -0.00043 0.00042 -0.00001 2.88507 R5 2.89054 0.00013 -0.00007 0.00042 0.00035 2.89089 R6 2.88679 -0.00004 -0.00038 0.00067 0.00029 2.88709 R7 2.70257 -0.00024 0.00017 -0.00090 -0.00073 2.70184 R8 2.06196 0.00006 -0.00008 0.00036 0.00027 2.06223 R9 2.06450 0.00003 -0.00011 0.00033 0.00022 2.06472 R10 2.87924 -0.00003 -0.00017 0.00023 0.00006 2.87931 R11 2.06232 0.00010 -0.00012 0.00052 0.00040 2.06272 R12 2.06248 0.00002 -0.00016 0.00043 0.00027 2.06275 R13 2.86189 -0.00002 -0.00022 0.00037 0.00015 2.86203 R14 2.05822 0.00003 -0.00008 0.00025 0.00017 2.05839 R15 2.05772 0.00010 -0.00018 0.00067 0.00049 2.05821 R16 2.73807 -0.00019 0.00037 -0.00130 -0.00093 2.73715 R17 2.06081 0.00006 -0.00007 0.00031 0.00024 2.06105 R18 2.05717 0.00002 -0.00013 0.00037 0.00023 2.05740 R19 2.06358 0.00006 -0.00009 0.00035 0.00026 2.06384 R20 1.80993 0.00015 -0.00009 0.00045 0.00036 1.81029 R21 2.45955 0.00050 0.00035 -0.00004 0.00031 2.45986 A1 1.89612 0.00004 0.00009 0.00008 0.00016 1.89628 A2 1.89215 0.00003 0.00009 -0.00010 -0.00001 1.89214 A3 1.92495 -0.00002 -0.00010 0.00012 0.00002 1.92497 A4 1.88205 0.00006 0.00007 0.00018 0.00024 1.88230 A5 1.93751 -0.00005 -0.00014 0.00010 -0.00004 1.93747 A6 1.92976 -0.00006 0.00001 -0.00037 -0.00037 1.92939 A7 1.90987 -0.00002 -0.00002 -0.00005 -0.00007 1.90980 A8 1.92371 -0.00011 -0.00017 -0.00023 -0.00040 1.92331 A9 1.91279 0.00003 -0.00027 0.00036 0.00009 1.91287 A10 1.95706 0.00016 0.00038 0.00023 0.00061 1.95767 A11 1.84321 -0.00005 0.00018 -0.00053 -0.00035 1.84286 A12 1.91540 0.00000 -0.00010 0.00022 0.00012 1.91553 A13 1.89305 0.00003 0.00001 0.00063 0.00064 1.89369 A14 1.87944 -0.00008 -0.00009 -0.00065 -0.00074 1.87870 A15 2.00061 0.00006 0.00026 -0.00052 -0.00026 2.00035 A16 1.86050 0.00002 0.00008 -0.00009 -0.00001 1.86049 A17 1.92239 -0.00003 -0.00004 0.00039 0.00036 1.92275 A18 1.90236 0.00000 -0.00023 0.00023 0.00000 1.90236 A19 1.90821 0.00002 -0.00003 0.00018 0.00015 1.90836 A20 1.93786 0.00000 0.00012 -0.00021 -0.00008 1.93778 A21 1.98089 -0.00003 -0.00013 -0.00008 -0.00021 1.98068 A22 1.86586 0.00003 0.00005 0.00044 0.00050 1.86635 A23 1.87473 -0.00003 0.00008 -0.00058 -0.00051 1.87423 A24 1.89180 0.00001 -0.00008 0.00027 0.00019 1.89198 A25 1.94173 0.00001 0.00004 -0.00008 -0.00004 1.94169 A26 1.96423 -0.00006 0.00019 -0.00067 -0.00048 1.96375 A27 1.94078 0.00002 -0.00012 0.00025 0.00013 1.94090 A28 1.92161 0.00002 0.00017 -0.00020 -0.00003 1.92158 A29 1.81993 -0.00004 -0.00005 -0.00031 -0.00035 1.81958 A30 1.86891 0.00005 -0.00026 0.00108 0.00082 1.86973 A31 1.93685 -0.00003 -0.00013 0.00018 0.00004 1.93689 A32 1.93791 -0.00003 0.00016 -0.00057 -0.00040 1.93751 A33 1.92443 -0.00003 -0.00017 0.00015 -0.00002 1.92441 A34 1.89745 0.00004 0.00010 0.00008 0.00019 1.89764 A35 1.88169 0.00003 0.00004 0.00007 0.00010 1.88179 A36 1.88375 0.00002 0.00000 0.00011 0.00010 1.88385 A37 1.89680 -0.00011 -0.00044 0.00030 -0.00014 1.89666 A38 1.96314 -0.00043 -0.00023 -0.00125 -0.00148 1.96167 D1 1.00642 -0.00005 0.00076 -0.00314 -0.00238 1.00404 D2 -3.11686 0.00006 0.00111 -0.00304 -0.00193 -3.11879 D3 -1.00709 0.00000 0.00071 -0.00268 -0.00197 -1.00906 D4 -1.09613 -0.00006 0.00082 -0.00339 -0.00257 -1.09870 D5 1.06377 0.00005 0.00117 -0.00329 -0.00212 1.06165 D6 -3.10964 -0.00001 0.00076 -0.00293 -0.00217 -3.11180 D7 3.09898 -0.00006 0.00082 -0.00343 -0.00261 3.09637 D8 -1.02430 0.00005 0.00117 -0.00333 -0.00216 -1.02647 D9 1.08547 -0.00001 0.00076 -0.00297 -0.00220 1.08327 D10 1.02482 -0.00001 0.00212 0.00455 0.00667 1.03149 D11 -0.98225 0.00000 0.00206 0.00467 0.00673 -0.97552 D12 -3.10224 0.00003 0.00226 0.00519 0.00745 -3.09480 D13 -1.11533 0.00005 0.00209 0.00473 0.00682 -1.10852 D14 -3.12240 0.00006 0.00203 0.00484 0.00688 -3.11552 D15 1.04079 0.00008 0.00223 0.00536 0.00759 1.04838 D16 3.08236 0.00000 0.00189 0.00466 0.00655 3.08891 D17 1.07529 0.00000 0.00183 0.00478 0.00661 1.08190 D18 -1.04470 0.00003 0.00203 0.00530 0.00733 -1.03737 D19 -1.12769 -0.00002 -0.00080 -0.00355 -0.00436 -1.13205 D20 3.04301 -0.00004 -0.00096 -0.00340 -0.00435 3.03865 D21 0.95603 -0.00003 -0.00095 -0.00326 -0.00421 0.95182 D22 1.00460 -0.00002 -0.00069 -0.00362 -0.00431 1.00029 D23 -1.10789 -0.00004 -0.00084 -0.00347 -0.00431 -1.11220 D24 3.08832 -0.00003 -0.00083 -0.00333 -0.00417 3.08416 D25 3.04728 0.00001 -0.00029 -0.00400 -0.00429 3.04299 D26 0.93480 0.00000 -0.00045 -0.00384 -0.00429 0.93051 D27 -1.15218 0.00001 -0.00044 -0.00371 -0.00415 -1.15633 D28 -1.06042 0.00000 0.00050 -0.00327 -0.00276 -1.06318 D29 -3.11601 0.00003 0.00057 -0.00310 -0.00254 -3.11854 D30 1.05438 -0.00012 0.00006 -0.00318 -0.00312 1.05126 D31 0.92425 -0.00003 0.00052 -0.00585 -0.00532 0.91893 D32 -1.13024 -0.00008 0.00040 -0.00638 -0.00598 -1.13622 D33 3.01675 -0.00007 0.00051 -0.00651 -0.00600 3.01075 D34 3.06460 0.00003 0.00070 -0.00508 -0.00439 3.06021 D35 1.01011 -0.00001 0.00058 -0.00562 -0.00504 1.00507 D36 -1.12608 -0.00001 0.00068 -0.00575 -0.00507 -1.13115 D37 -1.18315 0.00003 0.00064 -0.00484 -0.00419 -1.18734 D38 3.04555 -0.00001 0.00052 -0.00537 -0.00485 3.04070 D39 0.90935 -0.00001 0.00063 -0.00550 -0.00487 0.90448 D40 -3.07808 -0.00001 0.00038 -0.00210 -0.00172 -3.07980 D41 -0.91207 -0.00002 0.00077 -0.00292 -0.00215 -0.91423 D42 1.18472 0.00002 0.00049 -0.00183 -0.00134 1.18338 D43 -0.96665 -0.00002 0.00031 -0.00233 -0.00202 -0.96867 D44 1.19935 -0.00003 0.00070 -0.00315 -0.00245 1.19690 D45 -2.98705 0.00001 0.00042 -0.00205 -0.00163 -2.98868 D46 1.04362 0.00000 0.00037 -0.00198 -0.00161 1.04201 D47 -3.07357 -0.00001 0.00076 -0.00280 -0.00204 -3.07560 D48 -0.97678 0.00003 0.00048 -0.00170 -0.00122 -0.97800 D49 -1.62525 0.00005 -0.00127 0.00715 0.00589 -1.61937 D50 2.56370 0.00005 -0.00122 0.00730 0.00608 2.56978 D51 0.52710 0.00002 -0.00128 0.00720 0.00592 0.53302 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.019612 0.001800 NO RMS Displacement 0.005005 0.001200 NO Predicted change in Energy=-3.306870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.142593 1.601643 -1.479234 2 6 0 -2.345163 1.378043 -0.432213 3 1 0 -2.018778 2.223481 0.174388 4 1 0 -3.424775 1.271573 -0.304788 5 6 0 -1.627536 0.096375 -0.016044 6 6 0 -0.126020 0.250207 -0.265158 7 1 0 0.235825 1.100953 0.314675 8 1 0 0.010143 0.509373 -1.317810 9 6 0 0.700055 -0.990422 0.051055 10 1 0 0.276044 -1.849898 -0.471426 11 1 0 0.669381 -1.219962 1.117765 12 6 0 2.149780 -0.874045 -0.371477 13 1 0 2.690798 -1.800994 -0.185646 14 1 0 2.257842 -0.580310 -1.414697 15 6 0 -1.939037 -0.232593 1.443017 16 1 0 -1.537852 0.531614 2.109789 17 1 0 -1.519151 -1.197010 1.723964 18 1 0 -3.019141 -0.277943 1.598210 19 8 0 -2.047613 -0.982524 -0.854914 20 1 0 -2.991840 -1.104106 -0.748384 21 8 0 2.849816 0.113160 0.424351 22 8 0 2.838928 1.292544 -0.126437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089626 0.000000 3 H 1.771010 1.090530 0.000000 4 H 1.769819 1.092307 1.764245 0.000000 5 C 2.161491 1.526715 2.171154 2.166686 0.000000 6 C 2.714209 2.494898 2.769394 3.453483 1.529795 7 H 3.020873 2.701133 2.522496 3.716563 2.142584 8 H 2.419378 2.662018 3.046530 3.661397 2.132406 9 C 4.140198 3.887998 4.211465 4.717782 2.569691 10 H 4.333431 4.158349 4.719714 4.844318 2.760248 11 H 4.755319 4.270777 4.469167 4.999351 2.879947 12 C 5.077463 5.027932 5.222022 5.973590 3.916141 13 H 6.050867 5.960535 6.205331 6.845078 4.719829 14 H 4.912120 5.097850 5.354990 6.078940 4.184531 15 C 3.456213 2.505110 2.765516 2.743129 1.527780 16 H 3.793647 2.798208 2.615240 3.152491 2.171783 17 H 4.299025 3.458655 3.788215 3.720369 2.170765 18 H 3.711043 2.705393 3.047148 2.487356 2.163907 19 O 2.660210 2.416503 3.367307 2.698179 1.429752 20 H 2.928556 2.584419 3.587644 2.455212 1.959287 21 O 5.546474 5.414928 5.312170 6.422154 4.498990 22 O 5.171185 5.193805 4.955244 6.266276 4.625181 6 7 8 9 10 6 C 0.000000 7 H 1.091287 0.000000 8 H 1.092604 1.750973 0.000000 9 C 1.523664 2.158438 2.144564 0.000000 10 H 2.148172 3.054029 2.520561 1.091545 0.000000 11 H 2.169455 2.493906 3.058957 1.091558 1.754155 12 C 2.540573 2.834544 2.717983 1.514523 2.114986 13 H 3.485429 3.833864 3.715575 2.162432 2.432097 14 H 2.773805 3.147368 2.499789 2.177917 2.535575 15 C 2.537319 2.789538 3.460055 3.078420 3.344750 16 H 2.777199 2.586989 3.761013 3.400472 3.952782 17 H 2.826987 3.216624 3.808263 2.786786 2.910107 18 H 3.481556 3.760800 4.277803 4.090689 4.196746 19 O 2.357956 3.304982 2.583484 2.893185 2.509738 20 H 3.206337 4.050951 3.455353 3.779169 3.363329 21 O 3.057745 2.796554 3.354974 2.445142 3.358618 22 O 3.145890 2.647155 3.167767 3.133403 4.069684 11 12 13 14 15 11 H 0.000000 12 C 2.128164 0.000000 13 H 2.474391 1.089252 0.000000 14 H 3.057079 1.089158 1.785522 0.000000 15 C 2.807940 4.519101 5.152455 5.089325 0.000000 16 H 2.987307 4.661672 5.347108 5.297704 1.090663 17 H 2.271051 4.237479 4.662089 4.949463 1.088731 18 H 3.837111 5.563519 6.172944 6.084044 1.092138 19 O 3.365991 4.226534 4.854931 4.360284 2.419643 20 H 4.111019 5.160547 5.752800 5.317660 2.582667 21 O 2.648082 1.448436 2.015284 2.052664 4.908191 22 O 3.545089 2.286717 3.097649 2.346243 5.255299 16 17 18 19 20 16 H 0.000000 17 H 1.771257 0.000000 18 H 1.763891 1.763652 0.000000 19 O 3.367778 2.641191 2.730956 0.000000 20 H 3.599835 2.879228 2.487930 0.957964 0.000000 21 O 4.718839 4.742722 5.997963 5.178982 6.081283 22 O 4.973522 5.349272 6.305379 5.439199 6.334714 21 22 21 O 0.000000 22 O 1.301703 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 -2.123733 1.664728 -1.407507 2 6 0 -2.333138 1.395131 -0.372736 3 1 0 -2.009042 2.212065 0.272893 4 1 0 -3.413696 1.285248 -0.256747 5 6 0 -1.620300 0.094773 -0.009710 6 6 0 -0.117013 0.256547 -0.242590 7 1 0 0.242716 1.079906 0.376751 8 1 0 0.026082 0.562058 -1.281806 9 6 0 0.704958 -0.998578 0.023069 10 1 0 0.282695 -1.833088 -0.539744 11 1 0 0.667313 -1.275329 1.078290 12 6 0 2.157458 -0.866395 -0.385036 13 1 0 2.695722 -1.801778 -0.237391 14 1 0 2.272455 -0.526713 -1.413461 15 6 0 -1.941354 -0.298218 1.431329 16 1 0 -1.542971 0.434738 2.133905 17 1 0 -1.524871 -1.275025 1.671589 18 1 0 -3.022471 -0.348277 1.577777 19 8 0 -2.037056 -0.944861 -0.898342 20 1 0 -2.982130 -1.069182 -0.803077 21 8 0 2.854276 0.082994 0.458215 22 8 0 2.848814 1.285753 -0.039551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9345016 0.7781433 0.7260826 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 489.4476018655 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 = 489.4330284477 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r023-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000430 0.000380 -0.000281 Ang= 0.07 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) = -462.046130872 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0059 = 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 -0.000013915 -0.000020182 0.000033004 2 6 0.000014873 -0.000058256 0.000009070 3 1 0.000019015 -0.000038832 -0.000006400 4 1 0.000023716 -0.000012111 0.000005731 5 6 -0.000009811 -0.000012245 0.000060535 6 6 0.000043482 0.000043269 -0.000042578 7 1 -0.000030174 -0.000048371 -0.000024339 8 1 0.000008846 -0.000012797 0.000047197 9 6 -0.000044529 -0.000057178 0.000016339 10 1 0.000018012 0.000077205 0.000009511 11 1 0.000003968 0.000019058 -0.000042353 12 6 -0.000046255 0.000006282 -0.000011496 13 1 -0.000031804 0.000002923 0.000024178 14 1 -0.000002046 -0.000028841 0.000071733 15 6 -0.000013899 0.000024959 -0.000018497 16 1 -0.000013114 -0.000015972 -0.000043607 17 1 0.000006743 0.000024899 -0.000023379 18 1 0.000024311 0.000007121 -0.000019246 19 8 -0.000116151 0.000040695 -0.000059414 20 1 0.000040960 0.000013258 0.000038513 21 8 0.000121439 -0.000415531 0.000144201 22 8 -0.000003668 0.000460646 -0.000168704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460646 RMS 0.000089138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489767 RMS 0.000061903 Search for a local minimum. Step number 5 out of a maximum of 120 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 1 2 3 4 5 DE= -2.81D-06 DEPred=-3.31D-06 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 6.3080D-01 9.7292D-02 Trust test= 8.50D-01 RLast= 3.24D-02 DXMaxT set to 3.75D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00221 0.00284 0.00296 0.00411 0.00449 Eigenvalues --- 0.00674 0.01062 0.03477 0.03514 0.04350 Eigenvalues --- 0.04763 0.04818 0.04908 0.05386 0.05462 Eigenvalues --- 0.05511 0.05571 0.05572 0.06335 0.06686 Eigenvalues --- 0.08495 0.08601 0.11558 0.12282 0.12395 Eigenvalues --- 0.13715 0.15796 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16285 0.16371 0.16973 Eigenvalues --- 0.21481 0.22017 0.23593 0.26804 0.28810 Eigenvalues --- 0.28851 0.29705 0.30268 0.31199 0.33989 Eigenvalues --- 0.34021 0.34036 0.34116 0.34167 0.34173 Eigenvalues --- 0.34206 0.34261 0.34323 0.34444 0.34569 Eigenvalues --- 0.35657 0.38166 0.39182 0.52954 0.59576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.79872125D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86116 0.12754 0.00759 0.00372 Iteration 1 RMS(Cart)= 0.00267577 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 -0.00004 -0.00005 0.00006 0.00002 2.05911 R2 2.06080 -0.00003 -0.00003 0.00004 0.00001 2.06081 R3 2.06416 -0.00002 -0.00004 0.00008 0.00004 2.06420 R4 2.88507 -0.00014 -0.00004 -0.00026 -0.00030 2.88477 R5 2.89089 0.00004 -0.00006 0.00033 0.00027 2.89116 R6 2.88709 -0.00011 -0.00008 -0.00005 -0.00013 2.88696 R7 2.70184 -0.00001 0.00012 -0.00035 -0.00022 2.70162 R8 2.06223 -0.00006 -0.00004 0.00000 -0.00005 2.06219 R9 2.06472 -0.00005 -0.00004 0.00001 -0.00002 2.06470 R10 2.87931 -0.00004 -0.00003 0.00000 -0.00003 2.87927 R11 2.06272 -0.00007 -0.00006 0.00003 -0.00003 2.06269 R12 2.06275 -0.00005 -0.00005 0.00005 0.00000 2.06275 R13 2.86203 0.00002 -0.00005 0.00023 0.00018 2.86221 R14 2.05839 -0.00001 -0.00003 0.00007 0.00004 2.05843 R15 2.05821 -0.00008 -0.00008 0.00008 0.00000 2.05821 R16 2.73715 0.00008 0.00017 -0.00030 -0.00013 2.73702 R17 2.06105 -0.00004 -0.00004 0.00002 -0.00001 2.06104 R18 2.05740 -0.00002 -0.00004 0.00008 0.00004 2.05744 R19 2.06384 -0.00003 -0.00004 0.00008 0.00004 2.06388 R20 1.81029 -0.00004 -0.00005 0.00013 0.00008 1.81037 R21 2.45986 0.00049 0.00000 0.00072 0.00073 2.46059 A1 1.89628 0.00002 -0.00001 0.00015 0.00014 1.89642 A2 1.89214 0.00001 0.00001 0.00002 0.00003 1.89217 A3 1.92497 0.00000 -0.00001 0.00006 0.00005 1.92503 A4 1.88230 0.00003 -0.00003 0.00020 0.00018 1.88247 A5 1.93747 -0.00004 -0.00001 -0.00019 -0.00020 1.93728 A6 1.92939 -0.00002 0.00005 -0.00024 -0.00019 1.92920 A7 1.90980 0.00001 0.00001 0.00001 0.00002 1.90983 A8 1.92331 0.00000 0.00005 -0.00043 -0.00038 1.92293 A9 1.91287 -0.00004 -0.00003 -0.00022 -0.00025 1.91262 A10 1.95767 -0.00003 -0.00006 0.00004 -0.00002 1.95765 A11 1.84286 0.00006 0.00005 0.00050 0.00055 1.84341 A12 1.91553 0.00001 -0.00003 0.00013 0.00010 1.91563 A13 1.89369 0.00000 -0.00009 0.00001 -0.00008 1.89362 A14 1.87870 0.00003 0.00010 0.00005 0.00015 1.87885 A15 2.00035 -0.00004 0.00004 -0.00031 -0.00027 2.00008 A16 1.86049 0.00000 0.00002 0.00001 0.00003 1.86052 A17 1.92275 0.00000 -0.00005 -0.00010 -0.00015 1.92259 A18 1.90236 0.00002 -0.00001 0.00035 0.00034 1.90270 A19 1.90836 -0.00005 -0.00002 -0.00028 -0.00030 1.90805 A20 1.93778 -0.00003 0.00002 -0.00009 -0.00007 1.93771 A21 1.98068 0.00011 0.00000 0.00039 0.00040 1.98108 A22 1.86635 0.00003 -0.00006 0.00028 0.00022 1.86657 A23 1.87423 -0.00003 0.00008 -0.00038 -0.00030 1.87392 A24 1.89198 -0.00003 -0.00003 0.00007 0.00005 1.89203 A25 1.94169 -0.00006 0.00002 -0.00044 -0.00043 1.94126 A26 1.96375 -0.00003 0.00009 -0.00032 -0.00024 1.96351 A27 1.94090 0.00019 -0.00004 0.00089 0.00084 1.94174 A28 1.92158 0.00003 0.00003 -0.00012 -0.00009 1.92149 A29 1.81958 -0.00006 0.00004 -0.00034 -0.00030 1.81927 A30 1.86973 -0.00006 -0.00014 0.00038 0.00025 1.86998 A31 1.93689 -0.00002 -0.00002 -0.00007 -0.00009 1.93680 A32 1.93751 -0.00002 0.00006 -0.00031 -0.00025 1.93726 A33 1.92441 -0.00001 -0.00001 -0.00001 -0.00002 1.92439 A34 1.89764 0.00002 -0.00002 0.00014 0.00012 1.89776 A35 1.88179 0.00002 -0.00001 0.00010 0.00009 1.88188 A36 1.88385 0.00002 -0.00001 0.00018 0.00017 1.88402 A37 1.89666 -0.00006 -0.00003 -0.00022 -0.00025 1.89641 A38 1.96167 0.00009 0.00015 -0.00018 -0.00003 1.96164 D1 1.00404 0.00003 0.00040 0.00071 0.00111 1.00515 D2 -3.11879 0.00000 0.00037 0.00049 0.00085 -3.11794 D3 -1.00906 -0.00002 0.00035 0.00023 0.00058 -1.00848 D4 -1.09870 0.00003 0.00043 0.00060 0.00103 -1.09768 D5 1.06165 0.00000 0.00039 0.00038 0.00077 1.06242 D6 -3.11180 -0.00002 0.00037 0.00012 0.00050 -3.11131 D7 3.09637 0.00004 0.00044 0.00062 0.00106 3.09742 D8 -1.02647 0.00000 0.00040 0.00040 0.00080 -1.02566 D9 1.08327 -0.00002 0.00038 0.00014 0.00052 1.08379 D10 1.03149 0.00000 -0.00074 -0.00280 -0.00354 1.02795 D11 -0.97552 -0.00001 -0.00076 -0.00285 -0.00361 -0.97913 D12 -3.09480 -0.00003 -0.00085 -0.00314 -0.00399 -3.09879 D13 -1.10852 0.00001 -0.00077 -0.00229 -0.00306 -1.11158 D14 -3.11552 0.00000 -0.00080 -0.00234 -0.00314 -3.11866 D15 1.04838 -0.00002 -0.00088 -0.00263 -0.00352 1.04487 D16 3.08891 -0.00001 -0.00074 -0.00278 -0.00352 3.08539 D17 1.08190 -0.00002 -0.00076 -0.00284 -0.00360 1.07831 D18 -1.03737 -0.00004 -0.00085 -0.00312 -0.00398 -1.04135 D19 -1.13205 -0.00001 0.00060 -0.00086 -0.00027 -1.13232 D20 3.03865 -0.00001 0.00059 -0.00078 -0.00018 3.03847 D21 0.95182 -0.00001 0.00057 -0.00079 -0.00023 0.95159 D22 1.00029 -0.00002 0.00061 -0.00112 -0.00051 0.99977 D23 -1.11220 -0.00001 0.00060 -0.00103 -0.00043 -1.11263 D24 3.08416 -0.00002 0.00058 -0.00105 -0.00048 3.08368 D25 3.04299 0.00004 0.00062 -0.00040 0.00022 3.04321 D26 0.93051 0.00004 0.00061 -0.00031 0.00031 0.93081 D27 -1.15633 0.00004 0.00059 -0.00033 0.00026 -1.15606 D28 -1.06318 0.00000 0.00042 -0.00223 -0.00180 -1.06499 D29 -3.11854 -0.00003 0.00039 -0.00240 -0.00201 -3.12055 D30 1.05126 -0.00002 0.00045 -0.00281 -0.00236 1.04889 D31 0.91893 0.00001 0.00085 -0.00203 -0.00118 0.91775 D32 -1.13622 0.00003 0.00092 -0.00214 -0.00122 -1.13744 D33 3.01075 0.00001 0.00094 -0.00246 -0.00152 3.00923 D34 3.06021 -0.00002 0.00072 -0.00232 -0.00160 3.05861 D35 1.00507 0.00000 0.00079 -0.00243 -0.00164 1.00343 D36 -1.13115 -0.00001 0.00081 -0.00275 -0.00194 -1.13309 D37 -1.18734 -0.00001 0.00070 -0.00215 -0.00145 -1.18879 D38 3.04070 0.00000 0.00077 -0.00226 -0.00149 3.03921 D39 0.90448 -0.00001 0.00079 -0.00258 -0.00179 0.90269 D40 -3.07980 0.00002 0.00025 -0.00037 -0.00011 -3.07991 D41 -0.91423 -0.00001 0.00037 -0.00111 -0.00074 -0.91497 D42 1.18338 0.00002 0.00022 -0.00021 0.00001 1.18338 D43 -0.96867 0.00001 0.00029 -0.00074 -0.00045 -0.96913 D44 1.19690 -0.00003 0.00040 -0.00148 -0.00108 1.19582 D45 -2.98868 0.00000 0.00025 -0.00059 -0.00034 -2.98902 D46 1.04201 0.00001 0.00024 -0.00058 -0.00033 1.04167 D47 -3.07560 -0.00003 0.00036 -0.00132 -0.00096 -3.07656 D48 -0.97800 0.00000 0.00021 -0.00042 -0.00021 -0.97822 D49 -1.61937 0.00000 -0.00091 0.00434 0.00343 -1.61594 D50 2.56978 0.00002 -0.00094 0.00462 0.00368 2.57347 D51 0.53302 0.00003 -0.00093 0.00475 0.00383 0.53684 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008836 0.001800 NO RMS Displacement 0.002675 0.001200 NO Predicted change in Energy=-8.952453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.143316 1.603838 -1.477665 2 6 0 -2.345028 1.378797 -0.430778 3 1 0 -2.017733 2.223123 0.176890 4 1 0 -3.424565 1.272330 -0.302544 5 6 0 -1.627586 0.096417 -0.017072 6 6 0 -0.125899 0.250611 -0.265804 7 1 0 0.235197 1.102425 0.312881 8 1 0 0.010761 0.508136 -1.318781 9 6 0 0.700367 -0.989107 0.053387 10 1 0 0.275972 -1.849793 -0.466750 11 1 0 0.670119 -1.215718 1.120737 12 6 0 2.150005 -0.874500 -0.370268 13 1 0 2.690429 -1.801270 -0.181710 14 1 0 2.257371 -0.584588 -1.414627 15 6 0 -1.939227 -0.234658 1.441410 16 1 0 -1.537625 0.528354 2.109286 17 1 0 -1.519643 -1.199732 1.720629 18 1 0 -3.019375 -0.279746 1.596508 19 8 0 -2.048395 -0.980672 -0.857697 20 1 0 -2.992392 -1.102986 -0.749603 21 8 0 2.851812 0.114508 0.421627 22 8 0 2.837867 1.293392 -0.131066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089634 0.000000 3 H 1.771111 1.090536 0.000000 4 H 1.769860 1.092327 1.764381 0.000000 5 C 2.161395 1.526556 2.170878 2.166425 0.000000 6 C 2.714738 2.494905 2.768721 3.453470 1.529937 7 H 3.019072 2.699439 2.519951 3.715033 2.142634 8 H 2.421953 2.663896 3.048443 3.663085 2.132637 9 C 4.141741 3.887906 4.209720 4.717610 2.569570 10 H 4.336182 4.158693 4.718474 4.844439 2.759253 11 H 4.755734 4.269639 4.465538 4.998255 2.880236 12 C 5.079478 5.028551 5.221560 5.974051 3.916327 13 H 6.053045 5.960762 6.204122 6.845054 4.719489 14 H 4.915204 5.099502 5.356556 6.080236 4.184474 15 C 3.455824 2.504596 2.765115 2.742010 1.527712 16 H 3.793382 2.797692 2.614747 3.151344 2.171650 17 H 4.298612 3.458125 3.787765 3.719281 2.170544 18 H 3.710244 2.704700 3.046795 2.485864 2.163843 19 O 2.659524 2.416060 3.366840 2.697787 1.429634 20 H 2.928805 2.584564 3.587666 2.455353 1.959047 21 O 5.547677 5.415917 5.312120 6.423229 4.500865 22 O 5.169322 5.192255 4.953391 6.264814 4.624501 6 7 8 9 10 6 C 0.000000 7 H 1.091262 0.000000 8 H 1.092592 1.750963 0.000000 9 C 1.523647 2.158293 2.144793 0.000000 10 H 2.147924 3.053699 2.521135 1.091528 0.000000 11 H 2.169392 2.493106 3.059031 1.091560 1.754285 12 C 2.540969 2.835739 2.718036 1.514618 2.114829 13 H 3.485541 3.834610 3.715765 2.162228 2.431708 14 H 2.774407 3.149522 2.500098 2.177835 2.534790 15 C 2.537366 2.790966 3.460181 3.076241 3.340186 16 H 2.776898 2.588344 3.761589 3.396766 3.947237 17 H 2.827001 3.218873 3.807488 2.784332 2.903694 18 H 3.481621 3.761693 4.278013 4.089119 4.193017 19 O 2.358472 3.305199 2.582494 2.895831 2.512149 20 H 3.206723 4.050931 3.455229 3.780771 3.364511 21 O 3.059060 2.799014 3.354927 2.445870 3.358964 22 O 3.144750 2.647158 3.165410 3.132528 4.068858 11 12 13 14 15 11 H 0.000000 12 C 2.128283 0.000000 13 H 2.474044 1.089273 0.000000 14 H 3.057085 1.089157 1.785480 0.000000 15 C 2.806065 4.518118 5.150002 5.088305 0.000000 16 H 2.982138 4.659914 5.343431 5.297037 1.090656 17 H 2.270503 4.236028 4.658911 4.947128 1.088753 18 H 3.835983 5.562771 6.170815 6.083085 1.092157 19 O 3.370425 4.227933 4.856624 4.359665 2.419577 20 H 4.113985 5.161429 5.753656 5.317049 2.581413 21 O 2.649158 1.448367 2.015010 2.052785 4.910797 22 O 3.544260 2.286948 3.098587 2.347619 5.256258 16 17 18 19 20 16 H 0.000000 17 H 1.771344 0.000000 18 H 1.763959 1.763796 0.000000 19 O 3.367646 2.641085 2.730792 0.000000 20 H 3.598731 2.877568 2.486502 0.958006 0.000000 21 O 4.720870 4.745972 6.000551 5.181517 6.083485 22 O 4.974876 5.350919 6.306073 5.438283 6.333809 21 22 21 O 0.000000 22 O 1.302088 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 -2.124010 1.670668 -1.400737 2 6 0 -2.332818 1.396724 -0.366978 3 1 0 -2.007865 2.210620 0.282057 4 1 0 -3.413346 1.286608 -0.250730 5 6 0 -1.620388 0.094660 -0.009985 6 6 0 -0.116862 0.257256 -0.241675 7 1 0 0.242092 1.079932 0.378978 8 1 0 0.026994 0.564073 -1.280388 9 6 0 0.705072 -0.997950 0.023617 10 1 0 0.282431 -1.832127 -0.539373 11 1 0 0.667591 -1.274797 1.078821 12 6 0 2.157595 -0.866501 -0.384999 13 1 0 2.695103 -1.802314 -0.237163 14 1 0 2.272163 -0.527678 -1.413754 15 6 0 -1.941947 -0.304458 1.429184 16 1 0 -1.543220 0.425205 2.134974 17 1 0 -1.525926 -1.282568 1.665002 18 1 0 -3.023144 -0.354536 1.575170 19 8 0 -2.037793 -0.940504 -0.903327 20 1 0 -2.982684 -1.065784 -0.807094 21 8 0 2.856142 0.082388 0.457265 22 8 0 2.847890 1.286155 -0.039032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9351571 0.7780033 0.7259198 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 489.4304302718 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 = 489.4158537177 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r023-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001384 -0.000010 0.000015 Ang= -0.16 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) = -462.046131869 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0059 = 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 -0.000007210 -0.000009914 0.000040110 2 6 -0.000000750 0.000013457 -0.000022498 3 1 -0.000008691 -0.000023093 -0.000021759 4 1 0.000035360 0.000009764 -0.000007400 5 6 0.000011395 0.000091393 0.000085614 6 6 -0.000024099 -0.000003024 -0.000000281 7 1 -0.000030361 -0.000035251 -0.000021904 8 1 -0.000007556 -0.000016913 0.000046802 9 6 0.000010731 -0.000005117 -0.000006983 10 1 0.000019450 0.000034962 0.000011845 11 1 0.000003180 0.000016236 -0.000052672 12 6 -0.000059867 -0.000045177 -0.000038998 13 1 -0.000020327 0.000020414 0.000010961 14 1 0.000008528 -0.000010031 0.000071372 15 6 0.000016023 -0.000032429 -0.000008033 16 1 -0.000014817 -0.000022484 -0.000028707 17 1 -0.000019137 0.000038252 0.000004530 18 1 0.000040852 0.000004898 -0.000012265 19 8 -0.000084474 -0.000043471 -0.000056067 20 1 0.000083341 0.000003364 0.000017662 21 8 0.000059771 -0.000113773 0.000032469 22 8 -0.000011341 0.000127939 -0.000043799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127939 RMS 0.000040244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135589 RMS 0.000026546 Search for a local minimum. Step number 6 out of a maximum of 120 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 1 2 3 4 5 6 DE= -9.97D-07 DEPred=-8.95D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.42D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00213 0.00280 0.00295 0.00413 0.00451 Eigenvalues --- 0.00550 0.01035 0.03463 0.03533 0.04435 Eigenvalues --- 0.04756 0.04835 0.04901 0.05403 0.05475 Eigenvalues --- 0.05519 0.05572 0.05576 0.06538 0.06912 Eigenvalues --- 0.08502 0.08603 0.11620 0.12278 0.12444 Eigenvalues --- 0.13766 0.15901 0.15985 0.15999 0.16000 Eigenvalues --- 0.16007 0.16028 0.16329 0.16481 0.16987 Eigenvalues --- 0.20303 0.22124 0.23749 0.27084 0.28812 Eigenvalues --- 0.28870 0.29701 0.30476 0.31456 0.34009 Eigenvalues --- 0.34021 0.34079 0.34130 0.34167 0.34170 Eigenvalues --- 0.34205 0.34253 0.34323 0.34458 0.34553 Eigenvalues --- 0.36162 0.38023 0.39727 0.53313 0.54925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.48255963D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28253 -0.23903 -0.05498 0.00879 0.00269 Iteration 1 RMS(Cart)= 0.00096884 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00004 0.00001 -0.00011 -0.00010 2.05901 R2 2.06081 -0.00003 0.00001 -0.00008 -0.00008 2.06074 R3 2.06420 -0.00004 0.00002 -0.00010 -0.00008 2.06412 R4 2.88477 -0.00002 -0.00012 0.00007 -0.00005 2.88472 R5 2.89116 -0.00005 0.00008 -0.00020 -0.00012 2.89105 R6 2.88696 -0.00004 -0.00006 -0.00006 -0.00012 2.88684 R7 2.70162 0.00005 -0.00008 0.00009 0.00002 2.70163 R8 2.06219 -0.00005 -0.00001 -0.00014 -0.00014 2.06204 R9 2.06470 -0.00005 0.00000 -0.00014 -0.00014 2.06456 R10 2.87927 -0.00002 -0.00002 -0.00005 -0.00007 2.87921 R11 2.06269 -0.00004 0.00000 -0.00009 -0.00009 2.06260 R12 2.06275 -0.00006 0.00000 -0.00014 -0.00014 2.06261 R13 2.86221 -0.00003 0.00003 -0.00006 -0.00003 2.86219 R14 2.05843 -0.00003 0.00001 -0.00006 -0.00005 2.05838 R15 2.05821 -0.00007 0.00001 -0.00017 -0.00016 2.05805 R16 2.73702 0.00003 -0.00004 -0.00006 -0.00010 2.73692 R17 2.06104 -0.00004 0.00000 -0.00011 -0.00010 2.06094 R18 2.05744 -0.00004 0.00001 -0.00009 -0.00008 2.05737 R19 2.06388 -0.00004 0.00002 -0.00011 -0.00010 2.06378 R20 1.81037 -0.00008 0.00003 -0.00014 -0.00011 1.81026 R21 2.46059 0.00014 0.00026 0.00019 0.00045 2.46104 A1 1.89642 0.00000 0.00005 -0.00005 0.00001 1.89643 A2 1.89217 0.00000 0.00002 -0.00006 -0.00004 1.89213 A3 1.92503 0.00000 0.00001 -0.00002 -0.00001 1.92501 A4 1.88247 0.00000 0.00007 -0.00001 0.00006 1.88253 A5 1.93728 0.00000 -0.00007 0.00007 0.00000 1.93727 A6 1.92920 0.00001 -0.00007 0.00006 -0.00001 1.92919 A7 1.90983 0.00000 0.00000 -0.00002 -0.00001 1.90982 A8 1.92293 0.00002 -0.00013 0.00025 0.00012 1.92305 A9 1.91262 0.00000 -0.00009 0.00011 0.00002 1.91264 A10 1.95765 -0.00001 0.00005 -0.00012 -0.00007 1.95758 A11 1.84341 0.00000 0.00015 -0.00023 -0.00008 1.84333 A12 1.91563 0.00000 0.00003 -0.00001 0.00002 1.91564 A13 1.89362 -0.00001 0.00001 -0.00009 -0.00009 1.89353 A14 1.87885 0.00000 0.00001 -0.00005 -0.00004 1.87881 A15 2.00008 0.00000 -0.00008 -0.00008 -0.00016 1.99992 A16 1.86052 0.00000 0.00002 0.00004 0.00006 1.86059 A17 1.92259 0.00001 -0.00003 0.00017 0.00013 1.92272 A18 1.90270 0.00000 0.00008 0.00002 0.00010 1.90281 A19 1.90805 -0.00002 -0.00008 -0.00013 -0.00021 1.90785 A20 1.93771 -0.00002 -0.00001 -0.00008 -0.00010 1.93761 A21 1.98108 0.00007 0.00008 0.00042 0.00050 1.98158 A22 1.86657 0.00001 0.00009 0.00003 0.00012 1.86669 A23 1.87392 -0.00002 -0.00010 -0.00024 -0.00034 1.87358 A24 1.89203 -0.00002 0.00002 -0.00002 0.00000 1.89203 A25 1.94126 -0.00002 -0.00012 -0.00015 -0.00026 1.94100 A26 1.96351 0.00000 -0.00007 0.00000 -0.00007 1.96344 A27 1.94174 0.00007 0.00022 0.00039 0.00062 1.94236 A28 1.92149 0.00001 -0.00001 0.00000 -0.00001 1.92147 A29 1.81927 -0.00002 -0.00011 -0.00016 -0.00027 1.81901 A30 1.86998 -0.00003 0.00008 -0.00009 0.00000 1.86997 A31 1.93680 -0.00001 -0.00004 -0.00006 -0.00009 1.93671 A32 1.93726 0.00003 -0.00008 0.00018 0.00010 1.93736 A33 1.92439 -0.00001 -0.00002 -0.00007 -0.00009 1.92430 A34 1.89776 -0.00001 0.00005 -0.00003 0.00002 1.89778 A35 1.88188 0.00001 0.00003 -0.00003 0.00000 1.88189 A36 1.88402 0.00000 0.00006 0.00001 0.00006 1.88409 A37 1.89641 -0.00002 -0.00012 -0.00004 -0.00016 1.89625 A38 1.96164 0.00002 -0.00011 0.00006 -0.00005 1.96159 D1 1.00515 0.00000 0.00028 -0.00029 -0.00001 1.00514 D2 -3.11794 0.00000 0.00025 -0.00028 -0.00003 -3.11797 D3 -1.00848 0.00000 0.00014 -0.00006 0.00008 -1.00840 D4 -1.09768 0.00000 0.00025 -0.00026 -0.00001 -1.09769 D5 1.06242 0.00000 0.00022 -0.00025 -0.00003 1.06239 D6 -3.11131 0.00001 0.00011 -0.00003 0.00008 -3.11123 D7 3.09742 0.00000 0.00026 -0.00033 -0.00007 3.09735 D8 -1.02566 0.00000 0.00023 -0.00032 -0.00009 -1.02576 D9 1.08379 0.00000 0.00012 -0.00011 0.00002 1.08381 D10 1.02795 0.00000 -0.00053 0.00034 -0.00019 1.02776 D11 -0.97913 0.00001 -0.00056 0.00036 -0.00020 -0.97933 D12 -3.09879 0.00001 -0.00062 0.00042 -0.00020 -3.09899 D13 -1.11158 -0.00001 -0.00040 0.00011 -0.00029 -1.11187 D14 -3.11866 -0.00001 -0.00043 0.00013 -0.00030 -3.11896 D15 1.04487 0.00000 -0.00049 0.00020 -0.00029 1.04458 D16 3.08539 0.00000 -0.00055 0.00033 -0.00022 3.08517 D17 1.07831 0.00000 -0.00058 0.00035 -0.00023 1.07808 D18 -1.04135 0.00000 -0.00064 0.00042 -0.00022 -1.04157 D19 -1.13232 0.00001 -0.00030 0.00050 0.00021 -1.13211 D20 3.03847 0.00000 -0.00028 0.00046 0.00017 3.03864 D21 0.95159 0.00000 -0.00029 0.00038 0.00009 0.95168 D22 0.99977 0.00001 -0.00035 0.00058 0.00023 1.00000 D23 -1.11263 0.00000 -0.00034 0.00053 0.00020 -1.11244 D24 3.08368 0.00000 -0.00034 0.00046 0.00011 3.08379 D25 3.04321 0.00000 -0.00012 0.00021 0.00010 3.04331 D26 0.93081 0.00000 -0.00010 0.00017 0.00006 0.93088 D27 -1.15606 -0.00001 -0.00011 0.00009 -0.00002 -1.15608 D28 -1.06499 -0.00002 -0.00059 -0.00205 -0.00264 -1.06762 D29 -3.12055 -0.00002 -0.00063 -0.00196 -0.00259 -3.12314 D30 1.04889 -0.00001 -0.00079 -0.00168 -0.00247 1.04642 D31 0.91775 0.00000 -0.00048 -0.00061 -0.00109 0.91665 D32 -1.13744 0.00001 -0.00054 -0.00052 -0.00105 -1.13849 D33 3.00923 0.00000 -0.00061 -0.00073 -0.00135 3.00788 D34 3.05861 -0.00001 -0.00056 -0.00066 -0.00122 3.05739 D35 1.00343 0.00000 -0.00061 -0.00057 -0.00118 1.00225 D36 -1.13309 -0.00001 -0.00069 -0.00079 -0.00147 -1.13456 D37 -1.18879 0.00000 -0.00050 -0.00050 -0.00101 -1.18980 D38 3.03921 0.00001 -0.00056 -0.00041 -0.00097 3.03824 D39 0.90269 0.00000 -0.00063 -0.00063 -0.00126 0.90143 D40 -3.07991 0.00000 -0.00009 0.00020 0.00011 -3.07980 D41 -0.91497 0.00000 -0.00024 0.00008 -0.00016 -0.91513 D42 1.18338 0.00000 -0.00002 0.00024 0.00022 1.18360 D43 -0.96913 0.00000 -0.00020 0.00013 -0.00007 -0.96920 D44 1.19582 0.00000 -0.00035 0.00001 -0.00035 1.19547 D45 -2.98902 0.00000 -0.00014 0.00017 0.00003 -2.98898 D46 1.04167 0.00000 -0.00014 0.00003 -0.00011 1.04156 D47 -3.07656 0.00000 -0.00029 -0.00009 -0.00038 -3.07695 D48 -0.97822 0.00000 -0.00008 0.00007 0.00000 -0.97822 D49 -1.61594 0.00001 0.00113 0.00251 0.00364 -1.61230 D50 2.57347 0.00001 0.00121 0.00257 0.00378 2.57725 D51 0.53684 0.00002 0.00124 0.00269 0.00393 0.54077 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003278 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-2.681487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.143026 1.604445 -1.477415 2 6 0 -2.345040 1.379037 -0.430719 3 1 0 -2.018139 2.223197 0.177317 4 1 0 -3.424559 1.272274 -0.302948 5 6 0 -1.627484 0.096695 -0.017202 6 6 0 -0.125810 0.251289 -0.265385 7 1 0 0.234763 1.103069 0.313533 8 1 0 0.011094 0.508964 -1.318216 9 6 0 0.700433 -0.988353 0.053987 10 1 0 0.275529 -1.849065 -0.465593 11 1 0 0.670588 -1.214372 1.121399 12 6 0 2.149915 -0.874977 -0.370477 13 1 0 2.689571 -1.802082 -0.181513 14 1 0 2.256851 -0.586077 -1.415073 15 6 0 -1.939401 -0.235039 1.441008 16 1 0 -1.538309 0.527913 2.109169 17 1 0 -1.519564 -1.200001 1.720074 18 1 0 -3.019539 -0.280513 1.595692 19 8 0 -2.047689 -0.980207 -0.858383 20 1 0 -2.991242 -1.104211 -0.748844 21 8 0 2.853546 0.113757 0.420045 22 8 0 2.836624 1.293416 -0.131468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089582 0.000000 3 H 1.771041 1.090495 0.000000 4 H 1.769757 1.092284 1.764349 0.000000 5 C 2.161323 1.526527 2.170821 2.166360 0.000000 6 C 2.714629 2.494822 2.768631 3.453342 1.529875 7 H 3.018734 2.699158 2.519684 3.714743 2.142461 8 H 2.421911 2.663840 3.048442 3.662939 2.132496 9 C 4.141625 3.887723 4.209501 4.717351 2.569357 10 H 4.335888 4.158034 4.717793 4.843539 2.758350 11 H 4.755627 4.269527 4.465135 4.998240 2.880355 12 C 5.079586 5.028801 5.222207 5.974112 3.916337 13 H 6.052915 5.960615 6.204367 6.844633 4.719037 14 H 4.915403 5.099807 5.357543 6.080190 4.184289 15 C 3.455771 2.504625 2.765147 2.742091 1.527650 16 H 3.793176 2.797545 2.614628 3.151241 2.171487 17 H 4.298553 3.458144 3.787739 3.719378 2.170529 18 H 3.710165 2.704699 3.046827 2.485965 2.163685 19 O 2.659458 2.416060 3.366801 2.697768 1.429642 20 H 2.930377 2.585595 3.588364 2.456475 1.958906 21 O 5.548715 5.417567 5.314317 6.424911 4.502344 22 O 5.167709 5.191004 4.952632 6.263566 4.623143 6 7 8 9 10 6 C 0.000000 7 H 1.091187 0.000000 8 H 1.092517 1.750884 0.000000 9 C 1.523610 2.158300 2.144782 0.000000 10 H 2.147706 3.053489 2.521348 1.091482 0.000000 11 H 2.169235 2.492614 3.058847 1.091487 1.754266 12 C 2.541347 2.836961 2.718099 1.514603 2.114526 13 H 3.485647 3.835499 3.715813 2.162009 2.431154 14 H 2.774894 3.151211 2.500384 2.177705 2.534224 15 C 2.537204 2.790828 3.459955 3.075717 3.338581 16 H 2.776722 2.588223 3.761380 3.396293 3.945813 17 H 2.826807 3.218719 3.807188 2.783708 2.901859 18 H 3.481392 3.761477 4.277718 4.088531 4.191268 19 O 2.358357 3.304999 2.582182 2.895628 2.511283 20 H 3.206527 4.050659 3.455509 3.779739 3.362563 21 O 3.060276 2.801447 3.355186 2.446332 3.359047 22 O 3.143243 2.646495 3.163440 3.131162 4.067682 11 12 13 14 15 11 H 0.000000 12 C 2.128214 0.000000 13 H 2.473717 1.089247 0.000000 14 H 3.056906 1.089072 1.785381 0.000000 15 C 2.805938 4.518131 5.149328 5.088119 0.000000 16 H 2.981690 4.660446 5.343321 5.297594 1.090601 17 H 2.270547 4.235696 4.657827 4.946449 1.088712 18 H 3.835894 5.562596 6.169892 6.082628 1.092105 19 O 3.370965 4.227175 4.855437 4.358246 2.419546 20 H 4.113264 5.160156 5.751567 5.315525 2.580171 21 O 2.649742 1.448315 2.014745 2.052674 4.912878 22 O 3.542653 2.287056 3.099393 2.348674 5.255404 16 17 18 19 20 16 H 0.000000 17 H 1.771281 0.000000 18 H 1.763874 1.763762 0.000000 19 O 3.367531 2.641149 2.730669 0.000000 20 H 3.597650 2.875860 2.485182 0.957950 0.000000 21 O 4.723670 4.747644 6.002560 5.182011 6.083691 22 O 4.974585 5.349926 6.305155 5.436385 6.331966 21 22 21 O 0.000000 22 O 1.302324 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 -2.123964 1.671446 -1.399739 2 6 0 -2.333142 1.396665 -0.366332 3 1 0 -2.008792 2.210154 0.283448 4 1 0 -3.413643 1.286043 -0.250725 5 6 0 -1.620414 0.094614 -0.010008 6 6 0 -0.116906 0.257936 -0.240895 7 1 0 0.241316 1.080361 0.380380 8 1 0 0.027255 0.565369 -1.279305 9 6 0 0.705187 -0.997178 0.024130 10 1 0 0.282235 -1.831234 -0.538715 11 1 0 0.668039 -1.273898 1.079303 12 6 0 2.157579 -0.866498 -0.385139 13 1 0 2.694457 -1.802635 -0.237262 14 1 0 2.271772 -0.528211 -1.414022 15 6 0 -1.942339 -0.305823 1.428648 16 1 0 -1.544326 0.423530 2.135075 17 1 0 -1.525925 -1.283846 1.663945 18 1 0 -3.023532 -0.356512 1.574062 19 8 0 -2.036939 -0.940022 -0.904385 20 1 0 -2.981388 -1.067262 -0.806944 21 8 0 2.857706 0.081935 0.456238 22 8 0 2.846322 1.286637 -0.038344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9354897 0.7780530 0.7259373 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 489.4392007503 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 = 489.4246232280 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r023-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000017 -0.000072 Ang= -0.03 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) = -462.046132147 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0059 = 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 0.000001143 -0.000005060 0.000009703 2 6 -0.000010030 -0.000006793 -0.000008639 3 1 -0.000001881 -0.000001119 -0.000005631 4 1 0.000009812 0.000009512 -0.000002446 5 6 0.000039648 0.000062880 0.000065190 6 6 -0.000012373 -0.000013047 0.000004681 7 1 0.000001294 -0.000000727 -0.000006984 8 1 0.000006999 -0.000004632 0.000005196 9 6 0.000032516 0.000021714 -0.000015828 10 1 0.000003109 0.000000954 0.000008873 11 1 0.000001628 -0.000004160 -0.000007784 12 6 -0.000051423 -0.000028482 -0.000020512 13 1 -0.000003353 0.000010325 0.000004759 14 1 0.000010045 0.000002159 0.000008319 15 6 0.000001684 -0.000017521 -0.000024765 16 1 -0.000004803 -0.000001853 -0.000001300 17 1 -0.000009510 0.000015416 0.000007108 18 1 0.000004290 0.000000988 0.000005341 19 8 -0.000059569 -0.000030621 -0.000046569 20 1 0.000021785 -0.000011389 0.000004088 21 8 0.000028457 0.000079640 -0.000011806 22 8 -0.000009468 -0.000078183 0.000029006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079640 RMS 0.000024609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081916 RMS 0.000012691 Search for a local minimum. Step number 7 out of a maximum of 120 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 1 2 3 4 5 6 7 DE= -2.78D-07 DEPred=-2.68D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.83D-03 DXMaxT set to 3.75D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00203 0.00276 0.00294 0.00426 0.00434 Eigenvalues --- 0.00459 0.01007 0.03469 0.03536 0.04430 Eigenvalues --- 0.04780 0.04850 0.04896 0.05417 0.05476 Eigenvalues --- 0.05518 0.05566 0.05573 0.06542 0.07050 Eigenvalues --- 0.08510 0.08672 0.11624 0.12311 0.12429 Eigenvalues --- 0.13749 0.15845 0.15996 0.16000 0.16000 Eigenvalues --- 0.16016 0.16074 0.16350 0.16752 0.16998 Eigenvalues --- 0.20312 0.22145 0.23784 0.27074 0.28758 Eigenvalues --- 0.28888 0.29850 0.30196 0.31576 0.34012 Eigenvalues --- 0.34019 0.34077 0.34148 0.34167 0.34178 Eigenvalues --- 0.34204 0.34273 0.34323 0.34357 0.34606 Eigenvalues --- 0.34993 0.38000 0.39521 0.54104 0.63514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.13338139D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14835 -0.11871 -0.03769 0.00224 0.00580 Iteration 1 RMS(Cart)= 0.00034377 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 -0.00001 -0.00002 -0.00002 -0.00004 2.05897 R2 2.06074 0.00000 -0.00002 0.00000 -0.00002 2.06072 R3 2.06412 -0.00001 -0.00002 -0.00002 -0.00004 2.06408 R4 2.88472 0.00000 -0.00003 0.00000 -0.00003 2.88469 R5 2.89105 0.00001 -0.00001 0.00005 0.00004 2.89109 R6 2.88684 -0.00001 -0.00004 -0.00002 -0.00005 2.88679 R7 2.70163 0.00007 0.00001 0.00015 0.00016 2.70179 R8 2.06204 0.00000 -0.00003 0.00000 -0.00003 2.06201 R9 2.06456 -0.00001 -0.00003 0.00000 -0.00003 2.06452 R10 2.87921 0.00000 -0.00002 -0.00001 -0.00002 2.87918 R11 2.06260 -0.00001 -0.00002 0.00000 -0.00003 2.06258 R12 2.06261 -0.00001 -0.00003 -0.00001 -0.00004 2.06258 R13 2.86219 -0.00003 -0.00001 -0.00008 -0.00008 2.86210 R14 2.05838 -0.00001 -0.00001 -0.00002 -0.00003 2.05834 R15 2.05805 -0.00001 -0.00004 0.00001 -0.00003 2.05802 R16 2.73692 0.00002 0.00000 0.00001 0.00001 2.73693 R17 2.06094 0.00000 -0.00002 0.00000 -0.00003 2.06091 R18 2.05737 -0.00001 -0.00002 -0.00003 -0.00005 2.05732 R19 2.06378 0.00000 -0.00002 0.00000 -0.00002 2.06376 R20 1.81026 -0.00002 -0.00002 -0.00002 -0.00004 1.81022 R21 2.46104 -0.00008 0.00009 -0.00012 -0.00003 2.46101 A1 1.89643 0.00000 0.00001 -0.00001 -0.00001 1.89642 A2 1.89213 0.00000 0.00000 -0.00001 -0.00001 1.89212 A3 1.92501 -0.00001 0.00000 -0.00006 -0.00006 1.92495 A4 1.88253 -0.00001 0.00001 -0.00001 0.00000 1.88253 A5 1.93727 0.00000 -0.00001 0.00002 0.00001 1.93728 A6 1.92919 0.00001 0.00000 0.00007 0.00007 1.92926 A7 1.90982 -0.00001 0.00000 -0.00002 -0.00002 1.90980 A8 1.92305 0.00000 0.00000 0.00001 0.00001 1.92306 A9 1.91264 -0.00001 -0.00002 -0.00011 -0.00012 1.91252 A10 1.95758 0.00000 0.00000 0.00008 0.00008 1.95766 A11 1.84333 0.00001 0.00002 0.00005 0.00007 1.84340 A12 1.91564 0.00000 0.00000 -0.00002 -0.00002 1.91562 A13 1.89353 -0.00001 -0.00002 0.00000 -0.00002 1.89352 A14 1.87881 0.00000 0.00000 0.00003 0.00003 1.87883 A15 1.99992 0.00002 -0.00001 0.00010 0.00008 2.00000 A16 1.86059 0.00000 0.00001 -0.00006 -0.00005 1.86054 A17 1.92272 -0.00001 0.00001 -0.00001 0.00000 1.92273 A18 1.90281 -0.00001 0.00001 -0.00007 -0.00005 1.90275 A19 1.90785 0.00000 -0.00004 0.00000 -0.00004 1.90781 A20 1.93761 0.00000 -0.00001 0.00002 0.00001 1.93762 A21 1.98158 0.00001 0.00009 0.00009 0.00017 1.98176 A22 1.86669 0.00000 0.00002 -0.00005 -0.00003 1.86666 A23 1.87358 0.00000 -0.00005 -0.00003 -0.00009 1.87349 A24 1.89203 -0.00001 0.00000 -0.00004 -0.00004 1.89198 A25 1.94100 0.00000 -0.00005 -0.00001 -0.00006 1.94094 A26 1.96344 0.00001 -0.00001 0.00007 0.00006 1.96350 A27 1.94236 0.00000 0.00011 0.00004 0.00016 1.94252 A28 1.92147 0.00000 0.00000 0.00001 0.00001 1.92149 A29 1.81901 -0.00001 -0.00005 -0.00012 -0.00016 1.81884 A30 1.86997 -0.00001 -0.00001 -0.00001 -0.00002 1.86995 A31 1.93671 0.00000 -0.00002 -0.00001 -0.00004 1.93667 A32 1.93736 0.00002 0.00002 0.00008 0.00010 1.93746 A33 1.92430 0.00001 -0.00002 0.00004 0.00002 1.92432 A34 1.89778 -0.00001 0.00001 -0.00003 -0.00002 1.89776 A35 1.88189 0.00000 0.00000 -0.00006 -0.00005 1.88183 A36 1.88409 -0.00001 0.00001 -0.00003 -0.00001 1.88407 A37 1.89625 0.00001 -0.00004 0.00009 0.00005 1.89630 A38 1.96159 -0.00003 0.00000 -0.00016 -0.00016 1.96143 D1 1.00514 0.00000 0.00008 0.00006 0.00014 1.00528 D2 -3.11797 0.00000 0.00008 0.00016 0.00024 -3.11773 D3 -1.00840 0.00000 0.00007 0.00007 0.00014 -1.00826 D4 -1.09769 0.00000 0.00008 0.00011 0.00019 -1.09750 D5 1.06239 0.00001 0.00008 0.00020 0.00028 1.06268 D6 -3.11123 0.00000 0.00007 0.00011 0.00018 -3.11104 D7 3.09735 0.00000 0.00007 0.00006 0.00013 3.09748 D8 -1.02576 0.00000 0.00007 0.00016 0.00023 -1.02553 D9 1.08381 0.00000 0.00006 0.00007 0.00013 1.08394 D10 1.02776 0.00000 -0.00011 -0.00021 -0.00033 1.02743 D11 -0.97933 0.00000 -0.00011 -0.00016 -0.00027 -0.97961 D12 -3.09899 0.00001 -0.00012 -0.00016 -0.00028 -3.09926 D13 -1.11187 0.00000 -0.00011 -0.00027 -0.00038 -1.11225 D14 -3.11896 0.00000 -0.00011 -0.00021 -0.00033 -3.11929 D15 1.04458 0.00000 -0.00012 -0.00021 -0.00033 1.04424 D16 3.08517 0.00000 -0.00012 -0.00032 -0.00044 3.08473 D17 1.07808 0.00000 -0.00013 -0.00027 -0.00039 1.07769 D18 -1.04157 0.00000 -0.00013 -0.00026 -0.00040 -1.04197 D19 -1.13211 0.00000 0.00001 0.00015 0.00016 -1.13194 D20 3.03864 0.00000 0.00000 0.00014 0.00015 3.03879 D21 0.95168 0.00000 -0.00001 0.00010 0.00009 0.95177 D22 1.00000 0.00000 0.00001 0.00019 0.00020 1.00020 D23 -1.11244 0.00000 0.00000 0.00018 0.00018 -1.11225 D24 3.08379 0.00000 -0.00001 0.00014 0.00012 3.08392 D25 3.04331 0.00001 0.00003 0.00029 0.00033 3.04364 D26 0.93088 0.00001 0.00002 0.00029 0.00031 0.93118 D27 -1.15608 0.00000 0.00001 0.00024 0.00025 -1.15583 D28 -1.06762 -0.00001 -0.00040 -0.00102 -0.00142 -1.06904 D29 -3.12314 0.00000 -0.00040 -0.00097 -0.00138 -3.12451 D30 1.04642 -0.00001 -0.00041 -0.00109 -0.00150 1.04492 D31 0.91665 0.00000 -0.00015 0.00008 -0.00007 0.91658 D32 -1.13849 0.00000 -0.00014 0.00012 -0.00002 -1.13851 D33 3.00788 0.00000 -0.00019 0.00009 -0.00010 3.00778 D34 3.05739 0.00000 -0.00018 0.00015 -0.00003 3.05736 D35 1.00225 0.00001 -0.00017 0.00019 0.00002 1.00226 D36 -1.13456 0.00001 -0.00022 0.00016 -0.00006 -1.13462 D37 -1.18980 -0.00001 -0.00015 0.00003 -0.00012 -1.18992 D38 3.03824 0.00000 -0.00014 0.00007 -0.00007 3.03817 D39 0.90143 0.00000 -0.00019 0.00004 -0.00015 0.90128 D40 -3.07980 0.00000 0.00005 0.00015 0.00020 -3.07960 D41 -0.91513 0.00000 0.00000 0.00021 0.00021 -0.91491 D42 1.18360 0.00000 0.00006 0.00028 0.00035 1.18395 D43 -0.96920 0.00000 0.00001 0.00019 0.00020 -0.96900 D44 1.19547 0.00001 -0.00004 0.00025 0.00021 1.19569 D45 -2.98898 0.00001 0.00003 0.00032 0.00034 -2.98864 D46 1.04156 -0.00001 0.00000 0.00010 0.00010 1.04166 D47 -3.07695 0.00000 -0.00004 0.00016 0.00011 -3.07684 D48 -0.97822 0.00000 0.00002 0.00022 0.00024 -0.97797 D49 -1.61230 0.00000 0.00054 0.00099 0.00153 -1.61077 D50 2.57725 0.00000 0.00057 0.00105 0.00162 2.57887 D51 0.54077 0.00001 0.00060 0.00109 0.00169 0.54246 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001726 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-5.661566D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5265 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5299 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5277 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4296 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5236 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5146 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4483 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0906 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0921 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3023 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6573 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.411 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2952 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8611 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9976 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5344 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4244 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.1826 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5863 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.161 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.615 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.7583 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4914 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6478 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.5871 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6038 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.164 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0227 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.3116 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.0169 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.5362 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9534 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.348 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.4052 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2112 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.4966 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.2892 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.0924 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.2214 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1415 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9652 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0024 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2542 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7349 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8241 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9502 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6469 -DE/DX = 0.0 ! ! A38 A(12,21,22) 112.3906 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.5903 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.6463 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.7771 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.8928 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.8706 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.2602 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.465 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.7715 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.0977 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.8861 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -56.1116 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -177.5588 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.7053 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -178.7031 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.8498 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.7672 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.7694 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.6778 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8651 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.1013 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.5275 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.2958 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.7378 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.6883 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.3688 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.3352 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.2386 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -61.1702 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.9426 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 59.9557 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 52.5204 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -65.2307 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 172.339 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 175.1758 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 57.4246 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.0057 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -68.1704 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 174.0784 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 51.6481 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -176.4597 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -52.4329 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 67.8154 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -55.5311 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 68.4957 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -171.256 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 59.6771 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -176.2962 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -56.0479 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -92.3781 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 147.6657 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 30.9838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.143026 1.604445 -1.477415 2 6 0 -2.345040 1.379037 -0.430719 3 1 0 -2.018139 2.223197 0.177317 4 1 0 -3.424559 1.272274 -0.302948 5 6 0 -1.627484 0.096695 -0.017202 6 6 0 -0.125810 0.251289 -0.265385 7 1 0 0.234763 1.103069 0.313533 8 1 0 0.011094 0.508964 -1.318216 9 6 0 0.700433 -0.988353 0.053987 10 1 0 0.275529 -1.849065 -0.465593 11 1 0 0.670588 -1.214372 1.121399 12 6 0 2.149915 -0.874977 -0.370477 13 1 0 2.689571 -1.802082 -0.181513 14 1 0 2.256851 -0.586077 -1.415073 15 6 0 -1.939401 -0.235039 1.441008 16 1 0 -1.538309 0.527913 2.109169 17 1 0 -1.519564 -1.200001 1.720074 18 1 0 -3.019539 -0.280513 1.595692 19 8 0 -2.047689 -0.980207 -0.858383 20 1 0 -2.991242 -1.104211 -0.748844 21 8 0 2.853546 0.113757 0.420045 22 8 0 2.836624 1.293416 -0.131468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089582 0.000000 3 H 1.771041 1.090495 0.000000 4 H 1.769757 1.092284 1.764349 0.000000 5 C 2.161323 1.526527 2.170821 2.166360 0.000000 6 C 2.714629 2.494822 2.768631 3.453342 1.529875 7 H 3.018734 2.699158 2.519684 3.714743 2.142461 8 H 2.421911 2.663840 3.048442 3.662939 2.132496 9 C 4.141625 3.887723 4.209501 4.717351 2.569357 10 H 4.335888 4.158034 4.717793 4.843539 2.758350 11 H 4.755627 4.269527 4.465135 4.998240 2.880355 12 C 5.079586 5.028801 5.222207 5.974112 3.916337 13 H 6.052915 5.960615 6.204367 6.844633 4.719037 14 H 4.915403 5.099807 5.357543 6.080190 4.184289 15 C 3.455771 2.504625 2.765147 2.742091 1.527650 16 H 3.793176 2.797545 2.614628 3.151241 2.171487 17 H 4.298553 3.458144 3.787739 3.719378 2.170529 18 H 3.710165 2.704699 3.046827 2.485965 2.163685 19 O 2.659458 2.416060 3.366801 2.697768 1.429642 20 H 2.930377 2.585595 3.588364 2.456475 1.958906 21 O 5.548715 5.417567 5.314317 6.424911 4.502344 22 O 5.167709 5.191004 4.952632 6.263566 4.623143 6 7 8 9 10 6 C 0.000000 7 H 1.091187 0.000000 8 H 1.092517 1.750884 0.000000 9 C 1.523610 2.158300 2.144782 0.000000 10 H 2.147706 3.053489 2.521348 1.091482 0.000000 11 H 2.169235 2.492614 3.058847 1.091487 1.754266 12 C 2.541347 2.836961 2.718099 1.514603 2.114526 13 H 3.485647 3.835499 3.715813 2.162009 2.431154 14 H 2.774894 3.151211 2.500384 2.177705 2.534224 15 C 2.537204 2.790828 3.459955 3.075717 3.338581 16 H 2.776722 2.588223 3.761380 3.396293 3.945813 17 H 2.826807 3.218719 3.807188 2.783708 2.901859 18 H 3.481392 3.761477 4.277718 4.088531 4.191268 19 O 2.358357 3.304999 2.582182 2.895628 2.511283 20 H 3.206527 4.050659 3.455509 3.779739 3.362563 21 O 3.060276 2.801447 3.355186 2.446332 3.359047 22 O 3.143243 2.646495 3.163440 3.131162 4.067682 11 12 13 14 15 11 H 0.000000 12 C 2.128214 0.000000 13 H 2.473717 1.089247 0.000000 14 H 3.056906 1.089072 1.785381 0.000000 15 C 2.805938 4.518131 5.149328 5.088119 0.000000 16 H 2.981690 4.660446 5.343321 5.297594 1.090601 17 H 2.270547 4.235696 4.657827 4.946449 1.088712 18 H 3.835894 5.562596 6.169892 6.082628 1.092105 19 O 3.370965 4.227175 4.855437 4.358246 2.419546 20 H 4.113264 5.160156 5.751567 5.315525 2.580171 21 O 2.649742 1.448315 2.014745 2.052674 4.912878 22 O 3.542653 2.287056 3.099393 2.348674 5.255404 16 17 18 19 20 16 H 0.000000 17 H 1.771281 0.000000 18 H 1.763874 1.763762 0.000000 19 O 3.367531 2.641149 2.730669 0.000000 20 H 3.597650 2.875860 2.485182 0.957950 0.000000 21 O 4.723670 4.747644 6.002560 5.182011 6.083691 22 O 4.974585 5.349926 6.305155 5.436385 6.331966 21 22 21 O 0.000000 22 O 1.302324 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 -2.123964 1.671446 -1.399739 2 6 0 -2.333142 1.396665 -0.366332 3 1 0 -2.008792 2.210154 0.283448 4 1 0 -3.413643 1.286043 -0.250725 5 6 0 -1.620414 0.094614 -0.010008 6 6 0 -0.116906 0.257936 -0.240895 7 1 0 0.241316 1.080361 0.380380 8 1 0 0.027255 0.565369 -1.279305 9 6 0 0.705187 -0.997178 0.024130 10 1 0 0.282235 -1.831234 -0.538715 11 1 0 0.668039 -1.273898 1.079303 12 6 0 2.157579 -0.866498 -0.385139 13 1 0 2.694457 -1.802635 -0.237262 14 1 0 2.271772 -0.528211 -1.414022 15 6 0 -1.942339 -0.305823 1.428648 16 1 0 -1.544326 0.423530 2.135075 17 1 0 -1.525925 -1.283846 1.663945 18 1 0 -3.023532 -0.356512 1.574062 19 8 0 -2.036939 -0.940022 -0.904385 20 1 0 -2.981388 -1.067262 -0.806944 21 8 0 2.857706 0.081935 0.456238 22 8 0 2.846322 1.286637 -0.038344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9354897 0.7780530 0.7259373 ********************************************************************** 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 -- -19.37033 -19.31758 -19.25405 -10.34984 -10.34826 Alpha occ. eigenvalues -- -10.29314 -10.28376 -10.27925 -10.27741 -1.30370 Alpha occ. eigenvalues -- -1.13210 -0.98616 -0.91147 -0.86230 -0.79715 Alpha occ. eigenvalues -- -0.78200 -0.71158 -0.66988 -0.61788 -0.60478 Alpha occ. eigenvalues -- -0.59053 -0.58105 -0.55506 -0.53279 -0.52397 Alpha occ. eigenvalues -- -0.50571 -0.49445 -0.48801 -0.46643 -0.45079 Alpha occ. eigenvalues -- -0.44271 -0.44001 -0.42159 -0.40501 -0.36650 Alpha occ. eigenvalues -- -0.36208 -0.35681 Alpha virt. eigenvalues -- 0.02656 0.03288 0.03813 0.04261 0.05152 Alpha virt. eigenvalues -- 0.05271 0.05788 0.06011 0.06528 0.07307 Alpha virt. eigenvalues -- 0.07882 0.08370 0.09371 0.10264 0.10752 Alpha virt. eigenvalues -- 0.10832 0.11489 0.11755 0.12130 0.12797 Alpha virt. eigenvalues -- 0.12997 0.13141 0.13844 0.14081 0.14195 Alpha virt. eigenvalues -- 0.14806 0.15362 0.15716 0.16012 0.16396 Alpha virt. eigenvalues -- 0.16808 0.17575 0.18356 0.18685 0.19469 Alpha virt. eigenvalues -- 0.19810 0.20091 0.21050 0.21324 0.22094 Alpha virt. eigenvalues -- 0.22679 0.22986 0.23140 0.23561 0.24030 Alpha virt. eigenvalues -- 0.24513 0.24795 0.25067 0.25982 0.26132 Alpha virt. eigenvalues -- 0.26691 0.27306 0.27539 0.28071 0.28804 Alpha virt. eigenvalues -- 0.29242 0.29603 0.30137 0.30309 0.30943 Alpha virt. eigenvalues -- 0.31524 0.32213 0.32399 0.32723 0.33712 Alpha virt. eigenvalues -- 0.34109 0.34700 0.34915 0.35646 0.35959 Alpha virt. eigenvalues -- 0.36157 0.36619 0.37140 0.37668 0.38035 Alpha virt. eigenvalues -- 0.38172 0.38549 0.39140 0.39240 0.39763 Alpha virt. eigenvalues -- 0.40290 0.40566 0.41356 0.41468 0.41679 Alpha virt. eigenvalues -- 0.42243 0.42425 0.43477 0.44121 0.44430 Alpha virt. eigenvalues -- 0.44987 0.45442 0.45600 0.45947 0.46564 Alpha virt. eigenvalues -- 0.46847 0.47152 0.47842 0.47897 0.48302 Alpha virt. eigenvalues -- 0.48792 0.49107 0.49593 0.50462 0.50831 Alpha virt. eigenvalues -- 0.51753 0.52212 0.52691 0.53135 0.53409 Alpha virt. eigenvalues -- 0.54430 0.54716 0.55302 0.56152 0.56408 Alpha virt. eigenvalues -- 0.56627 0.57555 0.58066 0.58776 0.59114 Alpha virt. eigenvalues -- 0.59380 0.60032 0.61140 0.61215 0.61708 Alpha virt. eigenvalues -- 0.62174 0.62833 0.63297 0.63715 0.64280 Alpha virt. eigenvalues -- 0.64741 0.66759 0.67002 0.67284 0.67947 Alpha virt. eigenvalues -- 0.68991 0.69427 0.69936 0.71237 0.72392 Alpha virt. eigenvalues -- 0.72960 0.73077 0.74073 0.74468 0.75502 Alpha virt. eigenvalues -- 0.75718 0.75968 0.76851 0.77280 0.77489 Alpha virt. eigenvalues -- 0.78303 0.78983 0.80416 0.80603 0.81336 Alpha virt. eigenvalues -- 0.81840 0.82161 0.82645 0.83454 0.83736 Alpha virt. eigenvalues -- 0.84235 0.84512 0.85218 0.85854 0.86719 Alpha virt. eigenvalues -- 0.87141 0.88000 0.88384 0.89503 0.89830 Alpha virt. eigenvalues -- 0.90327 0.90870 0.91096 0.91840 0.92703 Alpha virt. eigenvalues -- 0.92988 0.93255 0.93725 0.94692 0.95068 Alpha virt. eigenvalues -- 0.95496 0.96346 0.96765 0.97355 0.97705 Alpha virt. eigenvalues -- 0.98540 0.99221 1.00124 1.00388 1.01360 Alpha virt. eigenvalues -- 1.01524 1.02200 1.02826 1.03359 1.03877 Alpha virt. eigenvalues -- 1.05308 1.05499 1.05701 1.06624 1.07041 Alpha virt. eigenvalues -- 1.07639 1.08638 1.09092 1.10088 1.10403 Alpha virt. eigenvalues -- 1.10512 1.11674 1.12234 1.12720 1.12909 Alpha virt. eigenvalues -- 1.13663 1.13938 1.15329 1.15468 1.16503 Alpha virt. eigenvalues -- 1.16988 1.17809 1.18499 1.19296 1.19406 Alpha virt. eigenvalues -- 1.19905 1.20877 1.21428 1.22016 1.22780 Alpha virt. eigenvalues -- 1.23873 1.24369 1.25340 1.25692 1.26549 Alpha virt. eigenvalues -- 1.28081 1.28270 1.28955 1.29854 1.31550 Alpha virt. eigenvalues -- 1.32005 1.32269 1.32986 1.34567 1.34960 Alpha virt. eigenvalues -- 1.35778 1.36575 1.36921 1.37518 1.38692 Alpha virt. eigenvalues -- 1.39137 1.40485 1.41145 1.42508 1.42699 Alpha virt. eigenvalues -- 1.43037 1.43387 1.43912 1.44802 1.46255 Alpha virt. eigenvalues -- 1.47284 1.47741 1.48393 1.48829 1.50293 Alpha virt. eigenvalues -- 1.50440 1.51260 1.51495 1.52616 1.53078 Alpha virt. eigenvalues -- 1.53570 1.54358 1.55120 1.56308 1.56337 Alpha virt. eigenvalues -- 1.57554 1.58366 1.58834 1.59086 1.59658 Alpha virt. eigenvalues -- 1.60454 1.60846 1.61240 1.62205 1.62644 Alpha virt. eigenvalues -- 1.63839 1.63867 1.64428 1.64918 1.65833 Alpha virt. eigenvalues -- 1.66332 1.66614 1.67125 1.67702 1.68376 Alpha virt. eigenvalues -- 1.69744 1.70167 1.70986 1.72176 1.73481 Alpha virt. eigenvalues -- 1.73503 1.74496 1.74771 1.76247 1.76634 Alpha virt. eigenvalues -- 1.76929 1.77760 1.78182 1.78865 1.79656 Alpha virt. eigenvalues -- 1.80058 1.80860 1.82259 1.83501 1.84250 Alpha virt. eigenvalues -- 1.85345 1.85925 1.86224 1.87204 1.88263 Alpha virt. eigenvalues -- 1.88774 1.90161 1.90278 1.90723 1.92533 Alpha virt. eigenvalues -- 1.92682 1.94559 1.95162 1.96184 1.97112 Alpha virt. eigenvalues -- 1.98953 1.99490 2.00105 2.01073 2.01123 Alpha virt. eigenvalues -- 2.01679 2.03320 2.03733 2.04199 2.05120 Alpha virt. eigenvalues -- 2.07392 2.08329 2.08728 2.10244 2.10425 Alpha virt. eigenvalues -- 2.11070 2.11311 2.13031 2.13959 2.15545 Alpha virt. eigenvalues -- 2.15842 2.17267 2.17667 2.18784 2.18998 Alpha virt. eigenvalues -- 2.20175 2.21135 2.21863 2.22558 2.23821 Alpha virt. eigenvalues -- 2.24554 2.25345 2.26179 2.27979 2.28703 Alpha virt. eigenvalues -- 2.29344 2.30236 2.31772 2.33703 2.35056 Alpha virt. eigenvalues -- 2.36873 2.37189 2.37876 2.39118 2.41064 Alpha virt. eigenvalues -- 2.41769 2.43045 2.44032 2.44854 2.46177 Alpha virt. eigenvalues -- 2.47539 2.49491 2.50388 2.51366 2.52333 Alpha virt. eigenvalues -- 2.53779 2.55573 2.57259 2.58934 2.59832 Alpha virt. eigenvalues -- 2.61096 2.64551 2.65095 2.67662 2.68634 Alpha virt. eigenvalues -- 2.72541 2.75184 2.76119 2.76748 2.77666 Alpha virt. eigenvalues -- 2.79589 2.80989 2.84488 2.87180 2.88635 Alpha virt. eigenvalues -- 2.90633 2.92317 2.94090 2.96426 2.97328 Alpha virt. eigenvalues -- 2.99388 3.01167 3.03462 3.05082 3.06865 Alpha virt. eigenvalues -- 3.07884 3.11359 3.12809 3.17535 3.18655 Alpha virt. eigenvalues -- 3.23470 3.23910 3.26182 3.27653 3.29948 Alpha virt. eigenvalues -- 3.30465 3.32418 3.33723 3.35322 3.36109 Alpha virt. eigenvalues -- 3.37413 3.38589 3.40146 3.41043 3.42887 Alpha virt. eigenvalues -- 3.44823 3.45054 3.45715 3.47091 3.49113 Alpha virt. eigenvalues -- 3.49542 3.50164 3.51355 3.52849 3.54260 Alpha virt. eigenvalues -- 3.54387 3.55508 3.56851 3.57409 3.57838 Alpha virt. eigenvalues -- 3.58690 3.60006 3.61155 3.63618 3.64523 Alpha virt. eigenvalues -- 3.64612 3.66195 3.67483 3.68516 3.69565 Alpha virt. eigenvalues -- 3.70789 3.72119 3.72628 3.73522 3.74216 Alpha virt. eigenvalues -- 3.74982 3.76441 3.77066 3.78226 3.79679 Alpha virt. eigenvalues -- 3.80837 3.81835 3.82193 3.83282 3.84459 Alpha virt. eigenvalues -- 3.85329 3.86575 3.88190 3.89764 3.91773 Alpha virt. eigenvalues -- 3.92589 3.94048 3.94806 3.95748 3.96376 Alpha virt. eigenvalues -- 3.97094 3.98794 4.00283 4.01631 4.03745 Alpha virt. eigenvalues -- 4.04134 4.04779 4.06579 4.07464 4.08446 Alpha virt. eigenvalues -- 4.08945 4.09783 4.11264 4.11829 4.11985 Alpha virt. eigenvalues -- 4.14246 4.14930 4.16311 4.17311 4.19522 Alpha virt. eigenvalues -- 4.21092 4.21888 4.24398 4.25113 4.26640 Alpha virt. eigenvalues -- 4.27925 4.29567 4.30729 4.33218 4.35141 Alpha virt. eigenvalues -- 4.35463 4.36385 4.38372 4.39720 4.40462 Alpha virt. eigenvalues -- 4.42712 4.43876 4.45096 4.45859 4.46169 Alpha virt. eigenvalues -- 4.47913 4.50673 4.51463 4.53099 4.54966 Alpha virt. eigenvalues -- 4.55788 4.56856 4.57485 4.58040 4.60112 Alpha virt. eigenvalues -- 4.60641 4.62413 4.63445 4.63975 4.66225 Alpha virt. eigenvalues -- 4.67713 4.68352 4.70296 4.70798 4.72510 Alpha virt. eigenvalues -- 4.74699 4.76010 4.77943 4.79395 4.80947 Alpha virt. eigenvalues -- 4.81504 4.83144 4.85673 4.87363 4.88091 Alpha virt. eigenvalues -- 4.88753 4.90624 4.91391 4.91749 4.95312 Alpha virt. eigenvalues -- 4.97076 5.00393 5.01378 5.04389 5.04907 Alpha virt. eigenvalues -- 5.06651 5.07708 5.10201 5.10904 5.11590 Alpha virt. eigenvalues -- 5.12236 5.13483 5.15226 5.15822 5.17580 Alpha virt. eigenvalues -- 5.17898 5.18904 5.21909 5.22218 5.24739 Alpha virt. eigenvalues -- 5.26121 5.26552 5.27790 5.28687 5.29494 Alpha virt. eigenvalues -- 5.31026 5.33084 5.34002 5.37170 5.38388 Alpha virt. eigenvalues -- 5.39366 5.40361 5.41306 5.44860 5.45773 Alpha virt. eigenvalues -- 5.47135 5.50976 5.52393 5.53770 5.54712 Alpha virt. eigenvalues -- 5.56048 5.59297 5.62571 5.64078 5.64596 Alpha virt. eigenvalues -- 5.66935 5.69267 5.71397 5.72361 5.78268 Alpha virt. eigenvalues -- 5.81756 5.85320 5.86026 5.87960 5.90415 Alpha virt. eigenvalues -- 5.91961 5.92362 5.95469 5.97358 5.99144 Alpha virt. eigenvalues -- 5.99695 6.02025 6.04874 6.08025 6.08573 Alpha virt. eigenvalues -- 6.13365 6.14779 6.18846 6.19943 6.23739 Alpha virt. eigenvalues -- 6.30080 6.34527 6.42097 6.44505 6.48976 Alpha virt. eigenvalues -- 6.51851 6.54420 6.55459 6.59310 6.59917 Alpha virt. eigenvalues -- 6.62313 6.64990 6.66425 6.66820 6.70121 Alpha virt. eigenvalues -- 6.70950 6.75366 6.77807 6.79251 6.80413 Alpha virt. eigenvalues -- 6.81356 6.89036 6.93932 6.97458 7.05567 Alpha virt. eigenvalues -- 7.09985 7.13132 7.16279 7.18084 7.22141 Alpha virt. eigenvalues -- 7.23888 7.27361 7.34248 7.37829 7.45718 Alpha virt. eigenvalues -- 7.55209 7.65986 7.78222 7.87890 7.96836 Alpha virt. eigenvalues -- 8.25804 8.32902 13.41868 14.72231 16.72008 Alpha virt. eigenvalues -- 17.32503 17.63732 17.81023 17.95163 18.47359 Alpha virt. eigenvalues -- 19.42681 Beta occ. eigenvalues -- -19.36128 -19.30084 -19.25405 -10.34980 -10.34856 Beta occ. eigenvalues -- -10.29282 -10.28376 -10.27925 -10.27741 -1.27524 Beta occ. eigenvalues -- -1.13209 -0.95797 -0.90780 -0.85560 -0.79713 Beta occ. eigenvalues -- -0.77553 -0.70646 -0.66934 -0.60202 -0.59071 Beta occ. eigenvalues -- -0.58510 -0.56251 -0.54137 -0.52909 -0.51871 Beta occ. eigenvalues -- -0.50047 -0.49103 -0.47342 -0.45328 -0.44954 Beta occ. eigenvalues -- -0.43887 -0.43399 -0.42111 -0.40132 -0.36408 Beta occ. eigenvalues -- -0.34475 Beta virt. eigenvalues -- -0.02698 0.02663 0.03332 0.03845 0.04267 Beta virt. eigenvalues -- 0.05175 0.05317 0.05810 0.06014 0.06566 Beta virt. eigenvalues -- 0.07360 0.07904 0.08369 0.09383 0.10277 Beta virt. eigenvalues -- 0.10781 0.10911 0.11514 0.11769 0.12165 Beta virt. eigenvalues -- 0.12840 0.12998 0.13176 0.13868 0.14138 Beta virt. eigenvalues -- 0.14241 0.14894 0.15487 0.15991 0.16043 Beta virt. eigenvalues -- 0.16433 0.16865 0.17594 0.18379 0.18712 Beta virt. eigenvalues -- 0.19538 0.19897 0.20117 0.21253 0.21389 Beta virt. eigenvalues -- 0.22187 0.22761 0.23192 0.23233 0.23730 Beta virt. eigenvalues -- 0.24091 0.24524 0.25000 0.25256 0.26024 Beta virt. eigenvalues -- 0.26268 0.26808 0.27387 0.27637 0.28127 Beta virt. eigenvalues -- 0.28916 0.29267 0.29685 0.30222 0.30543 Beta virt. eigenvalues -- 0.31025 0.31587 0.32278 0.32418 0.32860 Beta virt. eigenvalues -- 0.33756 0.34130 0.34773 0.34998 0.35653 Beta virt. eigenvalues -- 0.36036 0.36189 0.36624 0.37162 0.37706 Beta virt. eigenvalues -- 0.38076 0.38218 0.38558 0.39158 0.39265 Beta virt. eigenvalues -- 0.39785 0.40320 0.40610 0.41424 0.41492 Beta virt. eigenvalues -- 0.41692 0.42290 0.42448 0.43492 0.44157 Beta virt. eigenvalues -- 0.44432 0.45004 0.45488 0.45677 0.45963 Beta virt. eigenvalues -- 0.46604 0.46875 0.47202 0.47875 0.47930 Beta virt. eigenvalues -- 0.48324 0.48812 0.49192 0.49621 0.50475 Beta virt. eigenvalues -- 0.50853 0.51775 0.52315 0.52713 0.53186 Beta virt. eigenvalues -- 0.53445 0.54478 0.54745 0.55316 0.56173 Beta virt. eigenvalues -- 0.56430 0.56669 0.57587 0.58097 0.58811 Beta virt. eigenvalues -- 0.59184 0.59433 0.60080 0.61143 0.61286 Beta virt. eigenvalues -- 0.61770 0.62181 0.62862 0.63324 0.63754 Beta virt. eigenvalues -- 0.64368 0.64886 0.66801 0.67016 0.67365 Beta virt. eigenvalues -- 0.67980 0.69067 0.69471 0.70001 0.71265 Beta virt. eigenvalues -- 0.72404 0.73014 0.73115 0.74138 0.74509 Beta virt. eigenvalues -- 0.75558 0.75755 0.76048 0.76920 0.77373 Beta virt. eigenvalues -- 0.77653 0.78327 0.79077 0.80492 0.80686 Beta virt. eigenvalues -- 0.81422 0.81863 0.82176 0.82727 0.83487 Beta virt. eigenvalues -- 0.83810 0.84284 0.84567 0.85255 0.86084 Beta virt. eigenvalues -- 0.86774 0.87275 0.88100 0.88429 0.89541 Beta virt. eigenvalues -- 0.89864 0.90426 0.90943 0.91201 0.91927 Beta virt. eigenvalues -- 0.92806 0.93065 0.93354 0.93790 0.94754 Beta virt. eigenvalues -- 0.95124 0.95630 0.96397 0.96837 0.97401 Beta virt. eigenvalues -- 0.97878 0.98682 0.99383 1.00184 1.00433 Beta virt. eigenvalues -- 1.01421 1.01582 1.02396 1.02905 1.03401 Beta virt. eigenvalues -- 1.03924 1.05413 1.05524 1.05798 1.06668 Beta virt. eigenvalues -- 1.07118 1.07673 1.08811 1.09141 1.10205 Beta virt. eigenvalues -- 1.10514 1.10585 1.11718 1.12290 1.12740 Beta virt. eigenvalues -- 1.12975 1.13715 1.14011 1.15386 1.15566 Beta virt. eigenvalues -- 1.16566 1.17032 1.17819 1.18543 1.19387 Beta virt. eigenvalues -- 1.19484 1.19952 1.20931 1.21497 1.22026 Beta virt. eigenvalues -- 1.22850 1.23929 1.24528 1.25354 1.25799 Beta virt. eigenvalues -- 1.26592 1.28108 1.28358 1.29160 1.29864 Beta virt. eigenvalues -- 1.31592 1.32049 1.32315 1.33038 1.34650 Beta virt. eigenvalues -- 1.35010 1.35902 1.36587 1.36988 1.37650 Beta virt. eigenvalues -- 1.38714 1.39171 1.40506 1.41176 1.42583 Beta virt. eigenvalues -- 1.42739 1.43076 1.43452 1.43992 1.44921 Beta virt. eigenvalues -- 1.46280 1.47366 1.47773 1.48433 1.48920 Beta virt. eigenvalues -- 1.50343 1.50478 1.51288 1.51606 1.52724 Beta virt. eigenvalues -- 1.53153 1.53614 1.54379 1.55157 1.56364 Beta virt. eigenvalues -- 1.56389 1.57679 1.58524 1.58951 1.59119 Beta virt. eigenvalues -- 1.59677 1.60528 1.60910 1.61278 1.62255 Beta virt. eigenvalues -- 1.62685 1.63900 1.63923 1.64495 1.64957 Beta virt. eigenvalues -- 1.65898 1.66379 1.66656 1.67172 1.67771 Beta virt. eigenvalues -- 1.68417 1.69781 1.70218 1.71014 1.72283 Beta virt. eigenvalues -- 1.73534 1.73660 1.74557 1.74821 1.76283 Beta virt. eigenvalues -- 1.76691 1.76980 1.77823 1.78238 1.78923 Beta virt. eigenvalues -- 1.79738 1.80139 1.80921 1.82321 1.83671 Beta virt. eigenvalues -- 1.84381 1.85366 1.85982 1.86318 1.87269 Beta virt. eigenvalues -- 1.88280 1.88806 1.90191 1.90377 1.90747 Beta virt. eigenvalues -- 1.92605 1.92836 1.94695 1.95254 1.96256 Beta virt. eigenvalues -- 1.97169 1.99052 1.99590 2.00208 2.01173 Beta virt. eigenvalues -- 2.01317 2.01828 2.03459 2.04132 2.04343 Beta virt. eigenvalues -- 2.05289 2.07756 2.08466 2.08930 2.10490 Beta virt. eigenvalues -- 2.10769 2.11150 2.11468 2.13514 2.14166 Beta virt. eigenvalues -- 2.15826 2.16186 2.17712 2.18053 2.19032 Beta virt. eigenvalues -- 2.19358 2.20447 2.21536 2.22265 2.22721 Beta virt. eigenvalues -- 2.24111 2.24867 2.25658 2.26590 2.28106 Beta virt. eigenvalues -- 2.29018 2.29691 2.30314 2.32247 2.33958 Beta virt. eigenvalues -- 2.35118 2.37082 2.37663 2.38187 2.39490 Beta virt. eigenvalues -- 2.41191 2.42146 2.43524 2.44210 2.45251 Beta virt. eigenvalues -- 2.46491 2.47996 2.49725 2.50518 2.51626 Beta virt. eigenvalues -- 2.52431 2.54054 2.55869 2.57512 2.59132 Beta virt. eigenvalues -- 2.59948 2.61275 2.64617 2.65346 2.67874 Beta virt. eigenvalues -- 2.69003 2.72735 2.75365 2.76465 2.76973 Beta virt. eigenvalues -- 2.77883 2.79983 2.81430 2.84797 2.87476 Beta virt. eigenvalues -- 2.88852 2.90739 2.92559 2.94668 2.96569 Beta virt. eigenvalues -- 2.97563 2.99494 3.01337 3.03557 3.05460 Beta virt. eigenvalues -- 3.06944 3.07960 3.11412 3.13000 3.17743 Beta virt. eigenvalues -- 3.18889 3.23799 3.24852 3.26239 3.27742 Beta virt. eigenvalues -- 3.30097 3.30526 3.32839 3.33810 3.35593 Beta virt. eigenvalues -- 3.36696 3.37600 3.38842 3.40213 3.41196 Beta virt. eigenvalues -- 3.42929 3.44906 3.45090 3.45906 3.47218 Beta virt. eigenvalues -- 3.49148 3.49631 3.50193 3.51398 3.52896 Beta virt. eigenvalues -- 3.54317 3.54436 3.55575 3.56897 3.57426 Beta virt. eigenvalues -- 3.57926 3.58725 3.60039 3.61185 3.63762 Beta virt. eigenvalues -- 3.64558 3.64652 3.66215 3.67518 3.68547 Beta virt. eigenvalues -- 3.69586 3.70861 3.72146 3.72739 3.73541 Beta virt. eigenvalues -- 3.74253 3.75018 3.76498 3.77100 3.78302 Beta virt. eigenvalues -- 3.79717 3.80865 3.81899 3.82237 3.83320 Beta virt. eigenvalues -- 3.84594 3.85356 3.86617 3.88277 3.89840 Beta virt. eigenvalues -- 3.91807 3.92715 3.94102 3.94843 3.95795 Beta virt. eigenvalues -- 3.96456 3.97144 3.98863 4.00345 4.01778 Beta virt. eigenvalues -- 4.03847 4.04244 4.04820 4.06604 4.07513 Beta virt. eigenvalues -- 4.08498 4.09030 4.09867 4.11349 4.11882 Beta virt. eigenvalues -- 4.12138 4.14325 4.15043 4.16460 4.17420 Beta virt. eigenvalues -- 4.19623 4.21151 4.22035 4.24445 4.25316 Beta virt. eigenvalues -- 4.26815 4.28034 4.29672 4.30830 4.33648 Beta virt. eigenvalues -- 4.35246 4.35627 4.36900 4.38404 4.40039 Beta virt. eigenvalues -- 4.40914 4.43282 4.44617 4.45179 4.45906 Beta virt. eigenvalues -- 4.46416 4.48169 4.50783 4.52054 4.53191 Beta virt. eigenvalues -- 4.55259 4.55826 4.57019 4.57936 4.58219 Beta virt. eigenvalues -- 4.60274 4.61001 4.62800 4.63541 4.64072 Beta virt. eigenvalues -- 4.66288 4.67793 4.68526 4.70518 4.71330 Beta virt. eigenvalues -- 4.72589 4.74834 4.76109 4.78000 4.79746 Beta virt. eigenvalues -- 4.81060 4.81670 4.83327 4.85752 4.87407 Beta virt. eigenvalues -- 4.88164 4.88876 4.90689 4.91505 4.91951 Beta virt. eigenvalues -- 4.95371 4.97256 5.00428 5.01439 5.04521 Beta virt. eigenvalues -- 5.04954 5.06686 5.07755 5.10253 5.10979 Beta virt. eigenvalues -- 5.11634 5.12499 5.13562 5.15360 5.15840 Beta virt. eigenvalues -- 5.17638 5.17993 5.18935 5.21954 5.22264 Beta virt. eigenvalues -- 5.24762 5.26174 5.26634 5.27854 5.28756 Beta virt. eigenvalues -- 5.29550 5.31099 5.33135 5.34045 5.37205 Beta virt. eigenvalues -- 5.38451 5.39379 5.40421 5.41353 5.44916 Beta virt. eigenvalues -- 5.45814 5.47156 5.51020 5.52437 5.53843 Beta virt. eigenvalues -- 5.54741 5.56093 5.59352 5.62740 5.64286 Beta virt. eigenvalues -- 5.64684 5.67062 5.69336 5.71639 5.72551 Beta virt. eigenvalues -- 5.78480 5.81857 5.85377 5.86286 5.88788 Beta virt. eigenvalues -- 5.90833 5.92372 5.93044 5.95580 5.98074 Beta virt. eigenvalues -- 5.99183 6.00017 6.02067 6.05206 6.08171 Beta virt. eigenvalues -- 6.09038 6.13846 6.15120 6.20378 6.21359 Beta virt. eigenvalues -- 6.27380 6.32777 6.35791 6.42780 6.46511 Beta virt. eigenvalues -- 6.49114 6.53615 6.55431 6.55828 6.60352 Beta virt. eigenvalues -- 6.61680 6.62888 6.65130 6.66625 6.67850 Beta virt. eigenvalues -- 6.70510 6.72509 6.75426 6.77992 6.79888 Beta virt. eigenvalues -- 6.85304 6.87086 6.90568 6.96953 7.00789 Beta virt. eigenvalues -- 7.05630 7.10060 7.17329 7.18079 7.18660 Beta virt. eigenvalues -- 7.23344 7.26468 7.27502 7.35747 7.37850 Beta virt. eigenvalues -- 7.48774 7.55232 7.65994 7.79151 7.89242 Beta virt. eigenvalues -- 7.96846 8.26835 8.32914 13.44659 14.73743 Beta virt. eigenvalues -- 16.72009 17.32511 17.63739 17.81026 17.95175 Beta virt. eigenvalues -- 18.47372 19.42684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421746 0.474948 0.010683 -0.022724 -0.023077 -0.039335 2 C 0.474948 6.843779 0.433479 0.442103 -0.372135 -0.002595 3 H 0.010683 0.433479 0.354447 0.009335 -0.011693 -0.031118 4 H -0.022724 0.442103 0.009335 0.401584 -0.099069 0.033355 5 C -0.023077 -0.372135 -0.011693 -0.099069 6.520821 -1.035062 6 C -0.039335 -0.002595 -0.031118 0.033355 -1.035062 6.895415 7 H -0.012351 -0.008655 -0.004792 -0.001337 -0.203019 0.408770 8 H -0.045683 -0.145685 -0.012579 -0.007319 -0.079799 0.366435 9 C 0.005917 -0.024573 0.005949 -0.005370 0.143682 -0.078820 10 H 0.002899 0.012284 0.000749 -0.000572 0.023655 -0.034601 11 H 0.001092 -0.001610 0.001356 -0.001050 0.052664 -0.080011 12 C -0.000460 -0.023590 -0.000659 -0.000468 -0.029656 0.009722 13 H -0.000092 -0.000067 -0.000336 0.000099 -0.016339 0.032045 14 H 0.000078 -0.000171 0.000255 -0.000112 0.016345 -0.028565 15 C -0.009591 -0.046908 -0.016085 -0.021065 -0.190842 -0.101063 16 H -0.004475 -0.043734 -0.010613 -0.000467 0.003389 0.015262 17 H -0.001128 -0.005703 0.001236 -0.003482 -0.025665 -0.091267 18 H 0.000409 -0.011670 -0.001777 -0.000595 -0.114151 0.032020 19 O 0.014387 0.067433 0.000703 0.003022 -0.686015 0.175307 20 H 0.006626 -0.021119 -0.003798 -0.001764 0.061632 -0.040663 21 O 0.000546 0.000806 0.000137 -0.000127 0.004947 0.038134 22 O -0.000298 0.005187 -0.000144 0.000591 -0.041517 0.063937 7 8 9 10 11 12 1 H -0.012351 -0.045683 0.005917 0.002899 0.001092 -0.000460 2 C -0.008655 -0.145685 -0.024573 0.012284 -0.001610 -0.023590 3 H -0.004792 -0.012579 0.005949 0.000749 0.001356 -0.000659 4 H -0.001337 -0.007319 -0.005370 -0.000572 -0.001050 -0.000468 5 C -0.203019 -0.079799 0.143682 0.023655 0.052664 -0.029656 6 C 0.408770 0.366435 -0.078820 -0.034601 -0.080011 0.009722 7 H 0.536517 0.069592 -0.059448 0.008259 -0.022973 -0.002120 8 H 0.069592 0.612828 -0.123957 -0.021072 -0.016154 0.022584 9 C -0.059448 -0.123957 6.016326 0.473558 0.435424 -0.239205 10 H 0.008259 -0.021072 0.473558 0.442731 -0.009628 -0.096105 11 H -0.022973 -0.016154 0.435424 -0.009628 0.460946 -0.052408 12 C -0.002120 0.022584 -0.239205 -0.096105 -0.052408 6.053330 13 H 0.004366 0.011713 -0.101410 -0.006980 -0.045640 0.399439 14 H -0.000676 -0.010841 0.000353 -0.016633 0.017445 0.367772 15 C -0.009861 0.048163 -0.044556 -0.012740 -0.011096 0.009314 16 H 0.014345 0.013580 -0.008754 -0.002294 -0.004966 0.004342 17 H -0.011540 0.004475 0.012653 -0.009816 -0.005168 0.004852 18 H -0.001046 -0.001330 -0.000302 0.000886 0.002183 -0.000962 19 O 0.030483 -0.002533 0.001740 -0.022082 0.005572 0.000333 20 H 0.000131 0.001267 0.006604 -0.000755 -0.000737 0.001405 21 O -0.023781 -0.009850 0.094619 0.021760 0.002528 -0.133349 22 O -0.069544 0.022131 -0.025277 -0.006541 0.005098 -0.011627 13 14 15 16 17 18 1 H -0.000092 0.000078 -0.009591 -0.004475 -0.001128 0.000409 2 C -0.000067 -0.000171 -0.046908 -0.043734 -0.005703 -0.011670 3 H -0.000336 0.000255 -0.016085 -0.010613 0.001236 -0.001777 4 H 0.000099 -0.000112 -0.021065 -0.000467 -0.003482 -0.000595 5 C -0.016339 0.016345 -0.190842 0.003389 -0.025665 -0.114151 6 C 0.032045 -0.028565 -0.101063 0.015262 -0.091267 0.032020 7 H 0.004366 -0.000676 -0.009861 0.014345 -0.011540 -0.001046 8 H 0.011713 -0.010841 0.048163 0.013580 0.004475 -0.001330 9 C -0.101410 0.000353 -0.044556 -0.008754 0.012653 -0.000302 10 H -0.006980 -0.016633 -0.012740 -0.002294 -0.009816 0.000886 11 H -0.045640 0.017445 -0.011096 -0.004966 -0.005168 0.002183 12 C 0.399439 0.367772 0.009314 0.004342 0.004852 -0.000962 13 H 0.484270 -0.052889 0.003907 0.000418 0.001102 -0.000169 14 H -0.052889 0.427661 0.000230 -0.000316 0.000732 -0.000053 15 C 0.003907 0.000230 6.523300 0.366797 0.410277 0.455515 16 H 0.000418 -0.000316 0.366797 0.382154 -0.003679 -0.017406 17 H 0.001102 0.000732 0.410277 -0.003679 0.450641 -0.040646 18 H -0.000169 -0.000053 0.455515 -0.017406 -0.040646 0.441904 19 O 0.000762 -0.002143 0.048076 -0.002262 0.031978 0.001417 20 H -0.000055 0.000332 0.007681 0.000963 0.013260 -0.007112 21 O 0.048086 -0.078938 -0.004659 -0.001280 -0.002248 0.000416 22 O 0.004380 0.002798 0.002661 -0.000088 0.000616 0.000126 19 20 21 22 1 H 0.014387 0.006626 0.000546 -0.000298 2 C 0.067433 -0.021119 0.000806 0.005187 3 H 0.000703 -0.003798 0.000137 -0.000144 4 H 0.003022 -0.001764 -0.000127 0.000591 5 C -0.686015 0.061632 0.004947 -0.041517 6 C 0.175307 -0.040663 0.038134 0.063937 7 H 0.030483 0.000131 -0.023781 -0.069544 8 H -0.002533 0.001267 -0.009850 0.022131 9 C 0.001740 0.006604 0.094619 -0.025277 10 H -0.022082 -0.000755 0.021760 -0.006541 11 H 0.005572 -0.000737 0.002528 0.005098 12 C 0.000333 0.001405 -0.133349 -0.011627 13 H 0.000762 -0.000055 0.048086 0.004380 14 H -0.002143 0.000332 -0.078938 0.002798 15 C 0.048076 0.007681 -0.004659 0.002661 16 H -0.002262 0.000963 -0.001280 -0.000088 17 H 0.031978 0.013260 -0.002248 0.000616 18 H 0.001417 -0.007112 0.000416 0.000126 19 O 8.959209 0.168004 -0.001616 0.000087 20 H 0.168004 0.709894 0.000041 -0.000348 21 O -0.001616 0.000041 8.531092 -0.293783 22 O 0.000087 -0.000348 -0.293783 8.675575 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003516 -0.006130 0.000308 -0.005989 0.009290 -0.002790 2 C -0.006130 0.011243 -0.000483 0.006409 -0.012465 -0.000539 3 H 0.000308 -0.000483 0.000131 -0.000039 0.000482 -0.001400 4 H -0.005989 0.006409 -0.000039 0.010475 -0.012558 -0.001370 5 C 0.009290 -0.012465 0.000482 -0.012558 0.026728 0.010633 6 C -0.002790 -0.000539 -0.001400 -0.001370 0.010633 -0.002934 7 H 0.001953 -0.005107 0.000870 -0.001154 0.005452 -0.011896 8 H 0.001205 -0.001246 0.000051 -0.000565 -0.003195 0.003619 9 C 0.001050 -0.003283 0.000067 -0.001655 0.002510 -0.000976 10 H 0.000150 -0.001966 0.000054 -0.000429 0.011449 -0.014139 11 H 0.000047 -0.000751 -0.000023 -0.000221 0.005098 -0.003139 12 C 0.000159 -0.000373 0.000019 -0.000089 0.000052 0.003853 13 H 0.000009 0.000291 0.000023 0.000022 -0.004029 0.002447 14 H 0.000010 0.000751 0.000025 0.000084 -0.006410 0.005399 15 C -0.001742 0.008008 0.000191 0.005441 -0.018782 0.008165 16 H -0.000112 0.002052 0.000028 0.001101 -0.005087 0.004106 17 H -0.000282 0.003171 0.000015 0.001381 -0.008387 0.005570 18 H 0.000001 -0.002190 -0.000025 -0.001759 0.005492 -0.004841 19 O -0.000713 0.001953 -0.000046 0.001015 -0.004741 0.002592 20 H 0.000051 -0.000107 -0.000018 0.000056 -0.000227 0.000246 21 O 0.000053 -0.001483 -0.000005 -0.000158 0.011435 -0.013038 22 O -0.000125 0.001764 -0.000182 0.000189 -0.006596 0.012518 7 8 9 10 11 12 1 H 0.001953 0.001205 0.001050 0.000150 0.000047 0.000159 2 C -0.005107 -0.001246 -0.003283 -0.001966 -0.000751 -0.000373 3 H 0.000870 0.000051 0.000067 0.000054 -0.000023 0.000019 4 H -0.001154 -0.000565 -0.001655 -0.000429 -0.000221 -0.000089 5 C 0.005452 -0.003195 0.002510 0.011449 0.005098 0.000052 6 C -0.011896 0.003619 -0.000976 -0.014139 -0.003139 0.003853 7 H 0.017798 -0.000761 -0.002109 0.005787 0.004788 0.003856 8 H -0.000761 0.003359 0.000404 -0.001399 0.001926 -0.000794 9 C -0.002109 0.000404 0.024408 -0.002703 -0.008384 -0.006225 10 H 0.005787 -0.001399 -0.002703 0.017385 0.007575 0.000415 11 H 0.004788 0.001926 -0.008384 0.007575 -0.007078 0.001592 12 C 0.003856 -0.000794 -0.006225 0.000415 0.001592 0.010208 13 H -0.003027 -0.000308 0.005231 -0.009431 0.000720 -0.011164 14 H -0.005956 0.001035 0.009705 -0.002215 -0.002115 -0.007601 15 C -0.007249 -0.001642 0.000720 -0.004057 -0.000272 -0.001306 16 H -0.002333 -0.000124 -0.000442 -0.000310 0.000443 -0.000343 17 H -0.002654 -0.000236 -0.002267 -0.002396 -0.000496 -0.000448 18 H 0.001344 -0.000007 0.001229 0.000212 -0.000298 0.000208 19 O -0.001915 -0.000834 0.000015 -0.002902 -0.000259 -0.000420 20 H 0.000146 0.000284 -0.000292 0.000303 0.000042 0.000086 21 O 0.015229 0.000723 -0.012186 0.004064 0.003710 -0.020288 22 O -0.017255 0.000509 0.006375 -0.001849 -0.003138 0.017751 13 14 15 16 17 18 1 H 0.000009 0.000010 -0.001742 -0.000112 -0.000282 0.000001 2 C 0.000291 0.000751 0.008008 0.002052 0.003171 -0.002190 3 H 0.000023 0.000025 0.000191 0.000028 0.000015 -0.000025 4 H 0.000022 0.000084 0.005441 0.001101 0.001381 -0.001759 5 C -0.004029 -0.006410 -0.018782 -0.005087 -0.008387 0.005492 6 C 0.002447 0.005399 0.008165 0.004106 0.005570 -0.004841 7 H -0.003027 -0.005956 -0.007249 -0.002333 -0.002654 0.001344 8 H -0.000308 0.001035 -0.001642 -0.000124 -0.000236 -0.000007 9 C 0.005231 0.009705 0.000720 -0.000442 -0.002267 0.001229 10 H -0.009431 -0.002215 -0.004057 -0.000310 -0.002396 0.000212 11 H 0.000720 -0.002115 -0.000272 0.000443 -0.000496 -0.000298 12 C -0.011164 -0.007601 -0.001306 -0.000343 -0.000448 0.000208 13 H 0.014159 0.006977 0.001005 -0.000043 0.000296 0.000058 14 H 0.006977 -0.000144 0.001216 0.000017 0.000209 0.000052 15 C 0.001005 0.001216 0.004268 0.000161 0.001632 0.002244 16 H -0.000043 0.000017 0.000161 -0.000638 -0.000015 0.000952 17 H 0.000296 0.000209 0.001632 -0.000015 0.003386 -0.000159 18 H 0.000058 0.000052 0.002244 0.000952 -0.000159 -0.002172 19 O 0.000232 0.000470 0.002131 0.000160 0.001301 -0.000192 20 H -0.000067 -0.000132 -0.000118 0.000003 -0.000072 -0.000115 21 O 0.001274 0.000192 -0.003558 0.000032 -0.000653 -0.000087 22 O -0.000480 -0.007037 0.003268 0.000272 0.000589 -0.000022 19 20 21 22 1 H -0.000713 0.000051 0.000053 -0.000125 2 C 0.001953 -0.000107 -0.001483 0.001764 3 H -0.000046 -0.000018 -0.000005 -0.000182 4 H 0.001015 0.000056 -0.000158 0.000189 5 C -0.004741 -0.000227 0.011435 -0.006596 6 C 0.002592 0.000246 -0.013038 0.012518 7 H -0.001915 0.000146 0.015229 -0.017255 8 H -0.000834 0.000284 0.000723 0.000509 9 C 0.000015 -0.000292 -0.012186 0.006375 10 H -0.002902 0.000303 0.004064 -0.001849 11 H -0.000259 0.000042 0.003710 -0.003138 12 C -0.000420 0.000086 -0.020288 0.017751 13 H 0.000232 -0.000067 0.001274 -0.000480 14 H 0.000470 -0.000132 0.000192 -0.007037 15 C 0.002131 -0.000118 -0.003558 0.003268 16 H 0.000160 0.000003 0.000032 0.000272 17 H 0.001301 -0.000072 -0.000653 0.000589 18 H -0.000192 -0.000115 -0.000087 -0.000022 19 O 0.002004 -0.000203 -0.000391 0.000394 20 H -0.000203 0.000197 0.000116 -0.000076 21 O -0.000391 0.000116 0.472181 -0.159733 22 O 0.000394 -0.000076 -0.159733 0.848516 Mulliken charges and spin densities: 1 2 1 H 0.219884 -0.000082 2 C -1.571805 -0.000480 3 H 0.275265 0.000041 4 H 0.275431 0.000185 5 C 2.100906 0.006145 6 C -0.507301 0.002087 7 H 0.358682 -0.004191 8 H 0.304032 0.002002 9 C -0.485153 0.011190 10 H 0.253037 0.003600 11 H 0.267136 -0.000233 12 C -0.282483 -0.010851 13 H 0.233390 0.004198 14 H 0.357337 -0.005467 15 C -1.407454 -0.000275 16 H 0.299084 -0.000120 17 H 0.268520 -0.000515 18 H 0.262342 -0.000073 19 O -0.791861 -0.000349 20 H 0.098514 0.000104 21 O -0.193481 0.297429 22 O -0.334021 0.695654 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.801226 -0.000336 5 C 2.100906 0.006145 6 C 0.155413 -0.000102 9 C 0.035019 0.014557 12 C 0.308244 -0.012121 15 C -0.577508 -0.000982 19 O -0.693347 -0.000245 21 O -0.193481 0.297429 22 O -0.334021 0.695654 Electronic spatial extent (au): = 1653.7412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3865 Y= -1.5147 Z= 0.2375 Tot= 2.8366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0808 YY= -56.9661 ZZ= -57.0914 XY= -6.5195 XZ= -3.4350 YZ= -0.5548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6319 YY= -0.2533 ZZ= -0.3786 XY= -6.5195 XZ= -3.4350 YZ= -0.5548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.1712 YYY= -3.7511 ZZZ= -1.7141 XYY= 3.1256 XXY= -22.9168 XXZ= -9.3115 XZZ= 7.4784 YZZ= 1.7698 YYZ= 0.6399 XYZ= 1.0348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1434.4845 YYYY= -359.9875 ZZZZ= -248.7756 XXXY= 1.6721 XXXZ= 3.5857 YYYX= 7.0041 YYYZ= 4.6392 ZZZX= 6.8132 ZZZY= 1.5062 XXYY= -311.6666 XXZZ= -294.4284 YYZZ= -100.1167 XXYZ= 4.8487 YYXZ= 3.0325 ZZXY= 3.1682 N-N= 4.894246232280D+02 E-N=-2.059129519177D+03 KE= 4.593163947074D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01481 0.00529 0.00494 2 C(13) -0.00007 -0.07880 -0.02812 -0.02628 3 H(1) 0.00000 0.00209 0.00075 0.00070 4 H(1) 0.00002 0.11145 0.03977 0.03718 5 C(13) 0.00159 1.78616 0.63735 0.59580 6 C(13) 0.00037 0.41785 0.14910 0.13938 7 H(1) 0.00038 1.71879 0.61331 0.57333 8 H(1) 0.00007 0.31421 0.11212 0.10481 9 C(13) 0.01262 14.19167 5.06394 4.73383 10 H(1) 0.00079 3.51000 1.25246 1.17081 11 H(1) -0.00006 -0.28249 -0.10080 -0.09423 12 C(13) -0.01085 -12.19186 -4.35036 -4.06677 13 H(1) 0.00179 7.98318 2.84860 2.66290 14 H(1) 0.00125 5.57889 1.99069 1.86092 15 C(13) -0.00007 -0.08193 -0.02923 -0.02733 16 H(1) 0.00000 0.00725 0.00259 0.00242 17 H(1) 0.00000 -0.00625 -0.00223 -0.00208 18 H(1) 0.00000 0.01040 0.00371 0.00347 19 O(17) -0.00025 0.15189 0.05420 0.05066 20 H(1) 0.00000 -0.00790 -0.00282 -0.00264 21 O(17) 0.04219 -25.57434 -9.12556 -8.53068 22 O(17) 0.04002 -24.26155 -8.65712 -8.09278 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001659 -0.000902 -0.000757 2 Atom 0.001980 -0.000922 -0.001058 3 Atom 0.002069 -0.000873 -0.001196 4 Atom 0.001182 -0.000567 -0.000615 5 Atom 0.005511 -0.002672 -0.002839 6 Atom 0.008907 -0.004015 -0.004892 7 Atom 0.013964 -0.006133 -0.007831 8 Atom 0.005066 -0.003575 -0.001491 9 Atom 0.025312 -0.009656 -0.015655 10 Atom 0.000813 0.001673 -0.002485 11 Atom 0.002295 -0.000054 -0.002241 12 Atom 0.000425 0.007008 -0.007433 13 Atom -0.008134 0.014083 -0.005948 14 Atom -0.007586 0.002132 0.005454 15 Atom 0.001838 -0.000940 -0.000898 16 Atom 0.001828 -0.001227 -0.000601 17 Atom 0.001381 -0.000590 -0.000791 18 Atom 0.001087 -0.000565 -0.000522 19 Atom 0.001298 -0.000092 -0.001206 20 Atom 0.001057 -0.000437 -0.000620 21 Atom 1.041570 -0.741850 -0.299720 22 Atom 1.932754 -1.362101 -0.570653 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000398 0.000855 -0.000163 2 Atom -0.000338 0.000309 -0.000052 3 Atom -0.000849 -0.000113 0.000020 4 Atom -0.000130 0.000113 -0.000016 5 Atom 0.000891 -0.000370 -0.000050 6 Atom 0.003851 0.002936 0.000653 7 Atom -0.000091 -0.002016 -0.000140 8 Atom 0.001447 0.005045 0.000546 9 Atom 0.012379 0.000380 0.000071 10 Atom 0.003956 0.001369 0.002170 11 Atom 0.006641 -0.003734 -0.003063 12 Atom 0.007973 0.007021 0.009440 13 Atom 0.002589 0.000197 0.005945 14 Atom 0.005150 0.006836 0.012683 15 Atom 0.000662 -0.000829 -0.000188 16 Atom 0.000269 -0.001466 -0.000131 17 Atom 0.001153 -0.000928 -0.000425 18 Atom 0.000338 -0.000450 -0.000093 19 Atom 0.000933 0.000527 0.000067 20 Atom 0.000530 0.000299 0.000104 21 Atom -0.394819 -0.987736 0.257293 22 Atom -0.737663 -1.765751 0.391367 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.557 -0.199 -0.186 -0.2223 0.4001 0.8891 1 H(1) Bbb -0.0010 -0.507 -0.181 -0.169 0.2510 0.9047 -0.3444 Bcc 0.0020 1.064 0.380 0.355 0.9421 -0.1466 0.3015 Baa -0.0011 -0.147 -0.052 -0.049 -0.0848 0.1322 0.9876 2 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 0.1259 0.9846 -0.1210 Bcc 0.0021 0.275 0.098 0.092 0.9884 -0.1141 0.1001 Baa -0.0012 -0.641 -0.229 -0.214 0.0562 0.0841 0.9949 3 H(1) Bbb -0.0011 -0.587 -0.209 -0.196 0.2543 0.9624 -0.0957 Bcc 0.0023 1.227 0.438 0.409 0.9655 -0.2584 -0.0327 Baa -0.0006 -0.333 -0.119 -0.111 -0.0496 0.1647 0.9851 4 H(1) Bbb -0.0006 -0.307 -0.110 -0.102 0.0828 0.9836 -0.1603 Bcc 0.0012 0.640 0.228 0.213 0.9953 -0.0736 0.0624 Baa -0.0029 -0.383 -0.137 -0.128 0.0311 0.1199 0.9923 5 C(13) Bbb -0.0028 -0.371 -0.132 -0.124 -0.1115 0.9870 -0.1158 Bcc 0.0056 0.755 0.269 0.252 0.9933 0.1070 -0.0441 Baa -0.0055 -0.741 -0.265 -0.247 -0.2573 0.2530 0.9326 6 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 -0.1931 0.9322 -0.3062 Bcc 0.0106 1.416 0.505 0.472 0.9469 0.2589 0.1910 Baa -0.0080 -4.283 -1.528 -1.429 0.0913 0.0775 0.9928 7 H(1) Bbb -0.0061 -3.266 -1.165 -1.089 -0.0033 0.9970 -0.0775 Bcc 0.0141 7.549 2.694 2.518 0.9958 -0.0038 -0.0913 Baa -0.0043 -2.300 -0.821 -0.767 -0.4844 0.3615 0.7967 8 H(1) Bbb -0.0037 -1.972 -0.704 -0.658 0.0657 0.9231 -0.3789 Bcc 0.0080 4.272 1.524 1.425 0.8724 0.1312 0.4709 Baa -0.0157 -2.101 -0.750 -0.701 -0.0151 0.0192 0.9997 9 C(13) Bbb -0.0136 -1.824 -0.651 -0.608 -0.3029 0.9527 -0.0229 Bcc 0.0293 3.926 1.401 1.309 0.9529 0.3032 0.0085 Baa -0.0035 -1.853 -0.661 -0.618 0.2018 -0.5083 0.8372 10 H(1) Bbb -0.0025 -1.337 -0.477 -0.446 0.7507 -0.4688 -0.4655 Bcc 0.0060 3.190 1.138 1.064 0.6291 0.7224 0.2869 Baa -0.0056 -3.001 -1.071 -1.001 -0.6509 0.7585 -0.0315 11 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.2635 0.2647 0.9276 Bcc 0.0098 5.230 1.866 1.744 0.7120 0.5955 -0.3722 Baa -0.0129 -1.736 -0.619 -0.579 -0.2887 -0.3128 0.9049 12 C(13) Bbb -0.0049 -0.654 -0.234 -0.218 0.8083 -0.5862 0.0553 Bcc 0.0178 2.391 0.853 0.797 0.5131 0.7473 0.4221 Baa -0.0086 -4.607 -1.644 -1.537 0.9010 -0.2030 0.3834 13 H(1) Bbb -0.0073 -3.921 -1.399 -1.308 -0.4209 -0.1949 0.8859 Bcc 0.0160 8.528 3.043 2.845 0.1051 0.9596 0.2610 Baa -0.0105 -5.622 -2.006 -1.875 0.8869 0.0926 -0.4526 14 H(1) Bbb -0.0088 -4.673 -1.668 -1.559 -0.3489 0.7763 -0.5250 Bcc 0.0193 10.295 3.674 3.434 0.3027 0.6235 0.7208 Baa -0.0011 -0.152 -0.054 -0.051 0.2549 0.0652 0.9648 15 C(13) Bbb -0.0011 -0.146 -0.052 -0.049 -0.2226 0.9749 -0.0071 Bcc 0.0022 0.298 0.106 0.099 0.9410 0.2130 -0.2630 Baa -0.0013 -0.688 -0.246 -0.230 0.4168 0.0949 0.9040 16 H(1) Bbb -0.0013 -0.667 -0.238 -0.223 -0.1118 0.9923 -0.0526 Bcc 0.0025 1.356 0.484 0.452 0.9021 0.0792 -0.4242 Baa -0.0011 -0.605 -0.216 -0.202 0.3638 -0.0445 0.9304 17 H(1) Bbb -0.0011 -0.598 -0.213 -0.199 -0.3549 0.9169 0.1827 Bcc 0.0023 1.203 0.429 0.401 0.8612 0.3966 -0.3178 Baa -0.0006 -0.342 -0.122 -0.114 0.1459 0.4363 0.8879 18 H(1) Bbb -0.0006 -0.336 -0.120 -0.112 -0.2746 0.8801 -0.3873 Bcc 0.0013 0.678 0.242 0.226 0.9504 0.1873 -0.2482 Baa -0.0013 0.096 0.034 0.032 -0.2385 0.1278 0.9627 19 O(17) Bbb -0.0005 0.038 0.013 0.013 -0.3952 0.8927 -0.2164 Bcc 0.0018 -0.134 -0.048 -0.045 0.8871 0.4321 0.1624 Baa -0.0007 -0.359 -0.128 -0.120 -0.1194 -0.1631 0.9794 20 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.3208 0.9399 0.1174 Bcc 0.0013 0.682 0.243 0.228 0.9396 0.3001 0.1646 Baa -0.8704 62.984 22.474 21.009 -0.1837 0.7371 -0.6503 21 O(17) Bbb -0.7863 56.893 20.301 18.977 0.4657 0.6479 0.6028 Bcc 1.6567 -119.877 -42.775 -39.987 0.8657 -0.1921 -0.4623 Baa -1.5237 110.252 39.341 36.776 0.0651 0.9597 -0.2735 22 O(17) Bbb -1.4814 107.196 38.250 35.757 0.4845 0.2092 0.8494 Bcc 3.0051 -217.447 -77.591 -72.533 0.8724 -0.1878 -0.4513 --------------------------------------------------------------------------------- 1\1\GINC-NODE361\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M023\\0,2\H,-2.1430257 663,1.6044454038,-1.4774145034\C,-2.3450402592,1.3790368998,-0.4307192 768\H,-2.0181386824,2.223197388,0.1773168759\H,-3.4245590427,1.2722738 444,-0.3029475454\C,-1.6274835196,0.0966946426,-0.0172021672\C,-0.1258 095017,0.2512885417,-0.2653845543\H,0.234763092,1.103069035,0.31353347 27\H,0.0110940381,0.5089642858,-1.3182159305\C,0.7004334104,-0.9883533 652,0.053987149\H,0.275529221,-1.8490654741,-0.4655928214\H,0.67058810 83,-1.2143722972,1.1213992666\C,2.1499154503,-0.8749773898,-0.37047741 88\H,2.6895714327,-1.8020815639,-0.1815128049\H,2.2568511581,-0.586076 6406,-1.4150726048\C,-1.9394011063,-0.2350385378,1.4410078415\H,-1.538 3094939,0.5279133211,2.1091694221\H,-1.5195636755,-1.2000014117,1.7200 742892\H,-3.019539027,-0.2805129581,1.5956920459\O,-2.0476889463,-0.98 0206924,-0.8583834335\H,-2.9912417298,-1.1042114504,-0.7488438444\O,2. 8535460275,0.1137572981,0.4200448834\O,2.8366238122,1.2934163525,-0.13 14683411\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0461321\S2=0.7546 67\S2-1=0.\S2A=0.750014\RMSD=5.984e-09\RMSF=2.461e-05\Dipole=-0.937142 8,-0.5923311,0.1279078\Quadrupole=0.456184,-0.2444203,-0.2117637,-4.96 507,-2.3230552,-0.3866881\PG=C01 [X(C6H13O3)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 3 days 20 hours 49 minutes 2.7 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 15:08:16 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: "25-mhhp-r023-avtz.chk" ---- M023 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.1430257663,1.6044454038,-1.4774145034 C,0,-2.3450402592,1.3790368998,-0.4307192768 H,0,-2.0181386824,2.223197388,0.1773168759 H,0,-3.4245590427,1.2722738444,-0.3029475454 C,0,-1.6274835196,0.0966946426,-0.0172021672 C,0,-0.1258095017,0.2512885417,-0.2653845543 H,0,0.234763092,1.103069035,0.3135334727 H,0,0.0110940381,0.5089642858,-1.3182159305 C,0,0.7004334104,-0.9883533652,0.053987149 H,0,0.275529221,-1.8490654741,-0.4655928214 H,0,0.6705881083,-1.2143722972,1.1213992666 C,0,2.1499154503,-0.8749773898,-0.3704774188 H,0,2.6895714327,-1.8020815639,-0.1815128049 H,0,2.2568511581,-0.5860766406,-1.4150726048 C,0,-1.9394011063,-0.2350385378,1.4410078415 H,0,-1.5383094939,0.5279133211,2.1091694221 H,0,-1.5195636755,-1.2000014117,1.7200742892 H,0,-3.019539027,-0.2805129581,1.5956920459 O,0,-2.0476889463,-0.980206924,-0.8583834335 H,0,-2.9912417298,-1.1042114504,-0.7488438444 O,0,2.8535460275,0.1137572981,0.4200448834 O,0,2.8366238122,1.2934163525,-0.1314683411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5265 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5299 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5277 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4296 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5236 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5146 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4483 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0921 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9579 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3023 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6573 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.411 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2952 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.8611 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9976 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5344 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4244 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.1826 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.5863 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.161 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.615 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.7583 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4914 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.6478 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.5871 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6038 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.164 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0227 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.3116 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.0169 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.5362 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9534 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.348 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.4052 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.2112 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.4966 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.2892 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.0924 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.2214 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1415 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9652 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.0024 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2542 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7349 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.8241 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9502 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6469 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 112.3906 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.5903 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.6463 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -57.7771 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.8928 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.8706 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.2602 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.465 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.7715 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 62.0977 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 58.8861 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -56.1116 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -177.5588 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -63.7053 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -178.7031 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.8498 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.7672 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.7694 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.6778 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.8651 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.1013 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.5275 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.2958 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.7378 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.6883 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.3688 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.3352 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.2386 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -61.1702 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -178.9426 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 59.9557 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 52.5204 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -65.2307 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 172.339 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 175.1758 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 57.4246 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -65.0057 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -68.1704 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 174.0784 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 51.6481 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -176.4597 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -52.4329 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 67.8154 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -55.5311 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 68.4957 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -171.256 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 59.6771 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -176.2962 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -56.0479 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -92.3781 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 147.6657 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 30.9838 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 -2.143026 1.604445 -1.477415 2 6 0 -2.345040 1.379037 -0.430719 3 1 0 -2.018139 2.223197 0.177317 4 1 0 -3.424559 1.272274 -0.302948 5 6 0 -1.627484 0.096695 -0.017202 6 6 0 -0.125810 0.251289 -0.265385 7 1 0 0.234763 1.103069 0.313533 8 1 0 0.011094 0.508964 -1.318216 9 6 0 0.700433 -0.988353 0.053987 10 1 0 0.275529 -1.849065 -0.465593 11 1 0 0.670588 -1.214372 1.121399 12 6 0 2.149915 -0.874977 -0.370477 13 1 0 2.689571 -1.802082 -0.181513 14 1 0 2.256851 -0.586077 -1.415073 15 6 0 -1.939401 -0.235039 1.441008 16 1 0 -1.538309 0.527913 2.109169 17 1 0 -1.519564 -1.200001 1.720074 18 1 0 -3.019539 -0.280513 1.595692 19 8 0 -2.047689 -0.980207 -0.858383 20 1 0 -2.991242 -1.104211 -0.748844 21 8 0 2.853546 0.113757 0.420045 22 8 0 2.836624 1.293416 -0.131468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089582 0.000000 3 H 1.771041 1.090495 0.000000 4 H 1.769757 1.092284 1.764349 0.000000 5 C 2.161323 1.526527 2.170821 2.166360 0.000000 6 C 2.714629 2.494822 2.768631 3.453342 1.529875 7 H 3.018734 2.699158 2.519684 3.714743 2.142461 8 H 2.421911 2.663840 3.048442 3.662939 2.132496 9 C 4.141625 3.887723 4.209501 4.717351 2.569357 10 H 4.335888 4.158034 4.717793 4.843539 2.758350 11 H 4.755627 4.269527 4.465135 4.998240 2.880355 12 C 5.079586 5.028801 5.222207 5.974112 3.916337 13 H 6.052915 5.960615 6.204367 6.844633 4.719037 14 H 4.915403 5.099807 5.357543 6.080190 4.184289 15 C 3.455771 2.504625 2.765147 2.742091 1.527650 16 H 3.793176 2.797545 2.614628 3.151241 2.171487 17 H 4.298553 3.458144 3.787739 3.719378 2.170529 18 H 3.710165 2.704699 3.046827 2.485965 2.163685 19 O 2.659458 2.416060 3.366801 2.697768 1.429642 20 H 2.930377 2.585595 3.588364 2.456475 1.958906 21 O 5.548715 5.417567 5.314317 6.424911 4.502344 22 O 5.167709 5.191004 4.952632 6.263566 4.623143 6 7 8 9 10 6 C 0.000000 7 H 1.091187 0.000000 8 H 1.092517 1.750884 0.000000 9 C 1.523610 2.158300 2.144782 0.000000 10 H 2.147706 3.053489 2.521348 1.091482 0.000000 11 H 2.169235 2.492614 3.058847 1.091487 1.754266 12 C 2.541347 2.836961 2.718099 1.514603 2.114526 13 H 3.485647 3.835499 3.715813 2.162009 2.431154 14 H 2.774894 3.151211 2.500384 2.177705 2.534224 15 C 2.537204 2.790828 3.459955 3.075717 3.338581 16 H 2.776722 2.588223 3.761380 3.396293 3.945813 17 H 2.826807 3.218719 3.807188 2.783708 2.901859 18 H 3.481392 3.761477 4.277718 4.088531 4.191268 19 O 2.358357 3.304999 2.582182 2.895628 2.511283 20 H 3.206527 4.050659 3.455509 3.779739 3.362563 21 O 3.060276 2.801447 3.355186 2.446332 3.359047 22 O 3.143243 2.646495 3.163440 3.131162 4.067682 11 12 13 14 15 11 H 0.000000 12 C 2.128214 0.000000 13 H 2.473717 1.089247 0.000000 14 H 3.056906 1.089072 1.785381 0.000000 15 C 2.805938 4.518131 5.149328 5.088119 0.000000 16 H 2.981690 4.660446 5.343321 5.297594 1.090601 17 H 2.270547 4.235696 4.657827 4.946449 1.088712 18 H 3.835894 5.562596 6.169892 6.082628 1.092105 19 O 3.370965 4.227175 4.855437 4.358246 2.419546 20 H 4.113264 5.160156 5.751567 5.315525 2.580171 21 O 2.649742 1.448315 2.014745 2.052674 4.912878 22 O 3.542653 2.287056 3.099393 2.348674 5.255404 16 17 18 19 20 16 H 0.000000 17 H 1.771281 0.000000 18 H 1.763874 1.763762 0.000000 19 O 3.367531 2.641149 2.730669 0.000000 20 H 3.597650 2.875860 2.485182 0.957950 0.000000 21 O 4.723670 4.747644 6.002560 5.182011 6.083691 22 O 4.974585 5.349926 6.305155 5.436385 6.331966 21 22 21 O 0.000000 22 O 1.302324 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 -2.123964 1.671446 -1.399739 2 6 0 -2.333142 1.396665 -0.366332 3 1 0 -2.008792 2.210154 0.283448 4 1 0 -3.413643 1.286043 -0.250725 5 6 0 -1.620414 0.094614 -0.010008 6 6 0 -0.116906 0.257936 -0.240895 7 1 0 0.241316 1.080361 0.380380 8 1 0 0.027255 0.565369 -1.279305 9 6 0 0.705187 -0.997178 0.024130 10 1 0 0.282235 -1.831234 -0.538715 11 1 0 0.668039 -1.273898 1.079303 12 6 0 2.157579 -0.866498 -0.385139 13 1 0 2.694457 -1.802635 -0.237262 14 1 0 2.271772 -0.528211 -1.414022 15 6 0 -1.942339 -0.305823 1.428648 16 1 0 -1.544326 0.423530 2.135075 17 1 0 -1.525925 -1.283846 1.663945 18 1 0 -3.023532 -0.356512 1.574062 19 8 0 -2.036939 -0.940022 -0.904385 20 1 0 -2.981388 -1.067262 -0.806944 21 8 0 2.857706 0.081935 0.456238 22 8 0 2.846322 1.286637 -0.038344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9354897 0.7780530 0.7259373 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 489.4392007503 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 = 489.4246232280 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r023-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 = 0.7547 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) = -462.046132147 A.U. after 2 cycles NFock= 2 Conv=0.65D-09 -V/T= 2.0059 = 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 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 0.11637254D+03 **** Warning!!: The largest beta MO coefficient is 0.11926875D+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= 7.08D+01 1.71D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D+01 3.39D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.43D-01 1.71D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.88D-02 1.37D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.15D-04 1.45D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.70D-06 8.52D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.56D-08 8.59D-06. 36 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.63D-10 7.26D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.82D-12 6.18D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.36D-14 8.02D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.73D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 505 with 69 vectors. Isotropic polarizability for W= 0.000000 89.00 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 -- -19.37033 -19.31758 -19.25405 -10.34984 -10.34826 Alpha occ. eigenvalues -- -10.29314 -10.28376 -10.27925 -10.27741 -1.30370 Alpha occ. eigenvalues -- -1.13210 -0.98616 -0.91147 -0.86230 -0.79715 Alpha occ. eigenvalues -- -0.78200 -0.71158 -0.66988 -0.61788 -0.60478 Alpha occ. eigenvalues -- -0.59053 -0.58105 -0.55506 -0.53279 -0.52397 Alpha occ. eigenvalues -- -0.50571 -0.49445 -0.48801 -0.46643 -0.45079 Alpha occ. eigenvalues -- -0.44271 -0.44001 -0.42159 -0.40501 -0.36650 Alpha occ. eigenvalues -- -0.36208 -0.35681 Alpha virt. eigenvalues -- 0.02656 0.03288 0.03813 0.04261 0.05152 Alpha virt. eigenvalues -- 0.05271 0.05788 0.06011 0.06528 0.07307 Alpha virt. eigenvalues -- 0.07882 0.08370 0.09371 0.10264 0.10752 Alpha virt. eigenvalues -- 0.10832 0.11489 0.11755 0.12130 0.12797 Alpha virt. eigenvalues -- 0.12997 0.13141 0.13844 0.14081 0.14195 Alpha virt. eigenvalues -- 0.14806 0.15362 0.15716 0.16012 0.16396 Alpha virt. eigenvalues -- 0.16808 0.17575 0.18356 0.18685 0.19469 Alpha virt. eigenvalues -- 0.19810 0.20091 0.21050 0.21324 0.22094 Alpha virt. eigenvalues -- 0.22679 0.22986 0.23140 0.23561 0.24030 Alpha virt. eigenvalues -- 0.24513 0.24795 0.25067 0.25982 0.26132 Alpha virt. eigenvalues -- 0.26691 0.27306 0.27539 0.28071 0.28804 Alpha virt. eigenvalues -- 0.29242 0.29603 0.30137 0.30309 0.30943 Alpha virt. eigenvalues -- 0.31524 0.32213 0.32399 0.32723 0.33712 Alpha virt. eigenvalues -- 0.34109 0.34700 0.34915 0.35646 0.35959 Alpha virt. eigenvalues -- 0.36157 0.36619 0.37140 0.37668 0.38035 Alpha virt. eigenvalues -- 0.38172 0.38549 0.39140 0.39240 0.39763 Alpha virt. eigenvalues -- 0.40290 0.40566 0.41356 0.41468 0.41679 Alpha virt. eigenvalues -- 0.42243 0.42425 0.43477 0.44121 0.44430 Alpha virt. eigenvalues -- 0.44987 0.45442 0.45600 0.45947 0.46564 Alpha virt. eigenvalues -- 0.46847 0.47152 0.47842 0.47897 0.48302 Alpha virt. eigenvalues -- 0.48792 0.49107 0.49593 0.50462 0.50831 Alpha virt. eigenvalues -- 0.51753 0.52212 0.52691 0.53135 0.53409 Alpha virt. eigenvalues -- 0.54430 0.54716 0.55302 0.56152 0.56408 Alpha virt. eigenvalues -- 0.56627 0.57555 0.58066 0.58776 0.59114 Alpha virt. eigenvalues -- 0.59380 0.60032 0.61140 0.61215 0.61708 Alpha virt. eigenvalues -- 0.62174 0.62833 0.63297 0.63715 0.64280 Alpha virt. eigenvalues -- 0.64741 0.66759 0.67002 0.67284 0.67947 Alpha virt. eigenvalues -- 0.68991 0.69427 0.69936 0.71237 0.72392 Alpha virt. eigenvalues -- 0.72960 0.73077 0.74073 0.74468 0.75502 Alpha virt. eigenvalues -- 0.75718 0.75968 0.76851 0.77280 0.77489 Alpha virt. eigenvalues -- 0.78303 0.78983 0.80416 0.80603 0.81336 Alpha virt. eigenvalues -- 0.81840 0.82161 0.82645 0.83454 0.83736 Alpha virt. eigenvalues -- 0.84235 0.84512 0.85218 0.85854 0.86719 Alpha virt. eigenvalues -- 0.87141 0.88000 0.88384 0.89503 0.89830 Alpha virt. eigenvalues -- 0.90327 0.90870 0.91096 0.91840 0.92703 Alpha virt. eigenvalues -- 0.92988 0.93255 0.93725 0.94692 0.95068 Alpha virt. eigenvalues -- 0.95496 0.96346 0.96765 0.97355 0.97705 Alpha virt. eigenvalues -- 0.98540 0.99221 1.00124 1.00388 1.01360 Alpha virt. eigenvalues -- 1.01524 1.02200 1.02826 1.03359 1.03877 Alpha virt. eigenvalues -- 1.05308 1.05499 1.05701 1.06624 1.07041 Alpha virt. eigenvalues -- 1.07639 1.08638 1.09092 1.10088 1.10403 Alpha virt. eigenvalues -- 1.10512 1.11674 1.12234 1.12720 1.12909 Alpha virt. eigenvalues -- 1.13663 1.13938 1.15329 1.15468 1.16503 Alpha virt. eigenvalues -- 1.16988 1.17809 1.18499 1.19296 1.19406 Alpha virt. eigenvalues -- 1.19905 1.20877 1.21428 1.22016 1.22780 Alpha virt. eigenvalues -- 1.23873 1.24369 1.25340 1.25692 1.26549 Alpha virt. eigenvalues -- 1.28081 1.28270 1.28955 1.29854 1.31550 Alpha virt. eigenvalues -- 1.32005 1.32269 1.32986 1.34567 1.34960 Alpha virt. eigenvalues -- 1.35778 1.36575 1.36921 1.37518 1.38692 Alpha virt. eigenvalues -- 1.39137 1.40485 1.41145 1.42508 1.42699 Alpha virt. eigenvalues -- 1.43037 1.43387 1.43912 1.44802 1.46255 Alpha virt. eigenvalues -- 1.47284 1.47741 1.48393 1.48829 1.50293 Alpha virt. eigenvalues -- 1.50440 1.51260 1.51495 1.52616 1.53078 Alpha virt. eigenvalues -- 1.53570 1.54358 1.55120 1.56308 1.56337 Alpha virt. eigenvalues -- 1.57554 1.58366 1.58834 1.59086 1.59658 Alpha virt. eigenvalues -- 1.60454 1.60846 1.61240 1.62205 1.62644 Alpha virt. eigenvalues -- 1.63839 1.63867 1.64428 1.64918 1.65833 Alpha virt. eigenvalues -- 1.66332 1.66614 1.67125 1.67702 1.68376 Alpha virt. eigenvalues -- 1.69744 1.70167 1.70986 1.72176 1.73481 Alpha virt. eigenvalues -- 1.73503 1.74496 1.74771 1.76247 1.76634 Alpha virt. eigenvalues -- 1.76929 1.77760 1.78182 1.78865 1.79656 Alpha virt. eigenvalues -- 1.80058 1.80860 1.82259 1.83501 1.84250 Alpha virt. eigenvalues -- 1.85345 1.85925 1.86224 1.87204 1.88263 Alpha virt. eigenvalues -- 1.88774 1.90161 1.90278 1.90723 1.92533 Alpha virt. eigenvalues -- 1.92682 1.94559 1.95162 1.96184 1.97112 Alpha virt. eigenvalues -- 1.98953 1.99490 2.00105 2.01073 2.01123 Alpha virt. eigenvalues -- 2.01679 2.03320 2.03733 2.04199 2.05120 Alpha virt. eigenvalues -- 2.07392 2.08329 2.08728 2.10244 2.10425 Alpha virt. eigenvalues -- 2.11070 2.11311 2.13031 2.13959 2.15545 Alpha virt. eigenvalues -- 2.15842 2.17267 2.17667 2.18784 2.18998 Alpha virt. eigenvalues -- 2.20175 2.21135 2.21863 2.22558 2.23821 Alpha virt. eigenvalues -- 2.24554 2.25345 2.26179 2.27979 2.28703 Alpha virt. eigenvalues -- 2.29344 2.30236 2.31772 2.33703 2.35056 Alpha virt. eigenvalues -- 2.36873 2.37189 2.37876 2.39118 2.41064 Alpha virt. eigenvalues -- 2.41769 2.43045 2.44032 2.44854 2.46177 Alpha virt. eigenvalues -- 2.47539 2.49491 2.50388 2.51366 2.52333 Alpha virt. eigenvalues -- 2.53779 2.55573 2.57259 2.58934 2.59832 Alpha virt. eigenvalues -- 2.61096 2.64551 2.65095 2.67662 2.68634 Alpha virt. eigenvalues -- 2.72541 2.75184 2.76119 2.76748 2.77666 Alpha virt. eigenvalues -- 2.79589 2.80989 2.84488 2.87180 2.88635 Alpha virt. eigenvalues -- 2.90633 2.92317 2.94090 2.96426 2.97328 Alpha virt. eigenvalues -- 2.99388 3.01167 3.03462 3.05082 3.06865 Alpha virt. eigenvalues -- 3.07884 3.11359 3.12809 3.17535 3.18655 Alpha virt. eigenvalues -- 3.23470 3.23910 3.26182 3.27653 3.29948 Alpha virt. eigenvalues -- 3.30465 3.32418 3.33723 3.35322 3.36109 Alpha virt. eigenvalues -- 3.37413 3.38589 3.40146 3.41043 3.42887 Alpha virt. eigenvalues -- 3.44823 3.45054 3.45715 3.47091 3.49113 Alpha virt. eigenvalues -- 3.49542 3.50164 3.51355 3.52849 3.54260 Alpha virt. eigenvalues -- 3.54387 3.55508 3.56851 3.57409 3.57838 Alpha virt. eigenvalues -- 3.58690 3.60006 3.61155 3.63619 3.64523 Alpha virt. eigenvalues -- 3.64612 3.66195 3.67483 3.68516 3.69565 Alpha virt. eigenvalues -- 3.70789 3.72119 3.72628 3.73522 3.74216 Alpha virt. eigenvalues -- 3.74982 3.76441 3.77066 3.78226 3.79679 Alpha virt. eigenvalues -- 3.80837 3.81835 3.82193 3.83282 3.84459 Alpha virt. eigenvalues -- 3.85329 3.86575 3.88190 3.89764 3.91773 Alpha virt. eigenvalues -- 3.92589 3.94048 3.94806 3.95748 3.96376 Alpha virt. eigenvalues -- 3.97094 3.98794 4.00283 4.01631 4.03745 Alpha virt. eigenvalues -- 4.04134 4.04779 4.06579 4.07464 4.08446 Alpha virt. eigenvalues -- 4.08945 4.09783 4.11264 4.11829 4.11985 Alpha virt. eigenvalues -- 4.14246 4.14930 4.16311 4.17311 4.19522 Alpha virt. eigenvalues -- 4.21092 4.21888 4.24398 4.25113 4.26640 Alpha virt. eigenvalues -- 4.27925 4.29567 4.30729 4.33218 4.35141 Alpha virt. eigenvalues -- 4.35463 4.36385 4.38372 4.39720 4.40462 Alpha virt. eigenvalues -- 4.42712 4.43876 4.45096 4.45859 4.46169 Alpha virt. eigenvalues -- 4.47913 4.50673 4.51463 4.53099 4.54966 Alpha virt. eigenvalues -- 4.55788 4.56856 4.57485 4.58040 4.60112 Alpha virt. eigenvalues -- 4.60641 4.62413 4.63445 4.63975 4.66225 Alpha virt. eigenvalues -- 4.67713 4.68352 4.70296 4.70798 4.72510 Alpha virt. eigenvalues -- 4.74699 4.76010 4.77943 4.79395 4.80947 Alpha virt. eigenvalues -- 4.81504 4.83144 4.85673 4.87363 4.88091 Alpha virt. eigenvalues -- 4.88753 4.90624 4.91391 4.91749 4.95312 Alpha virt. eigenvalues -- 4.97076 5.00393 5.01378 5.04389 5.04907 Alpha virt. eigenvalues -- 5.06651 5.07708 5.10201 5.10904 5.11590 Alpha virt. eigenvalues -- 5.12236 5.13483 5.15226 5.15822 5.17580 Alpha virt. eigenvalues -- 5.17898 5.18904 5.21909 5.22218 5.24739 Alpha virt. eigenvalues -- 5.26121 5.26552 5.27790 5.28687 5.29494 Alpha virt. eigenvalues -- 5.31026 5.33084 5.34002 5.37170 5.38388 Alpha virt. eigenvalues -- 5.39366 5.40361 5.41306 5.44860 5.45773 Alpha virt. eigenvalues -- 5.47135 5.50976 5.52393 5.53770 5.54712 Alpha virt. eigenvalues -- 5.56048 5.59297 5.62571 5.64078 5.64596 Alpha virt. eigenvalues -- 5.66935 5.69267 5.71397 5.72361 5.78268 Alpha virt. eigenvalues -- 5.81756 5.85320 5.86026 5.87960 5.90415 Alpha virt. eigenvalues -- 5.91961 5.92362 5.95469 5.97358 5.99144 Alpha virt. eigenvalues -- 5.99695 6.02025 6.04874 6.08025 6.08573 Alpha virt. eigenvalues -- 6.13365 6.14779 6.18846 6.19943 6.23739 Alpha virt. eigenvalues -- 6.30080 6.34527 6.42097 6.44505 6.48976 Alpha virt. eigenvalues -- 6.51851 6.54420 6.55459 6.59310 6.59917 Alpha virt. eigenvalues -- 6.62313 6.64990 6.66425 6.66820 6.70121 Alpha virt. eigenvalues -- 6.70950 6.75366 6.77807 6.79251 6.80413 Alpha virt. eigenvalues -- 6.81356 6.89036 6.93932 6.97458 7.05567 Alpha virt. eigenvalues -- 7.09985 7.13132 7.16279 7.18084 7.22141 Alpha virt. eigenvalues -- 7.23888 7.27361 7.34248 7.37829 7.45718 Alpha virt. eigenvalues -- 7.55209 7.65986 7.78222 7.87890 7.96836 Alpha virt. eigenvalues -- 8.25804 8.32902 13.41868 14.72231 16.72008 Alpha virt. eigenvalues -- 17.32503 17.63732 17.81023 17.95163 18.47359 Alpha virt. eigenvalues -- 19.42681 Beta occ. eigenvalues -- -19.36128 -19.30084 -19.25405 -10.34980 -10.34856 Beta occ. eigenvalues -- -10.29282 -10.28376 -10.27925 -10.27741 -1.27524 Beta occ. eigenvalues -- -1.13209 -0.95797 -0.90780 -0.85560 -0.79713 Beta occ. eigenvalues -- -0.77553 -0.70646 -0.66934 -0.60202 -0.59071 Beta occ. eigenvalues -- -0.58510 -0.56251 -0.54137 -0.52909 -0.51871 Beta occ. eigenvalues -- -0.50047 -0.49103 -0.47342 -0.45328 -0.44954 Beta occ. eigenvalues -- -0.43887 -0.43399 -0.42111 -0.40132 -0.36408 Beta occ. eigenvalues -- -0.34475 Beta virt. eigenvalues -- -0.02698 0.02663 0.03332 0.03845 0.04267 Beta virt. eigenvalues -- 0.05175 0.05317 0.05810 0.06014 0.06566 Beta virt. eigenvalues -- 0.07360 0.07904 0.08369 0.09383 0.10277 Beta virt. eigenvalues -- 0.10781 0.10911 0.11514 0.11769 0.12165 Beta virt. eigenvalues -- 0.12840 0.12998 0.13176 0.13868 0.14138 Beta virt. eigenvalues -- 0.14241 0.14894 0.15487 0.15991 0.16043 Beta virt. eigenvalues -- 0.16433 0.16865 0.17594 0.18379 0.18712 Beta virt. eigenvalues -- 0.19538 0.19897 0.20117 0.21253 0.21389 Beta virt. eigenvalues -- 0.22187 0.22761 0.23192 0.23233 0.23730 Beta virt. eigenvalues -- 0.24091 0.24524 0.25000 0.25256 0.26024 Beta virt. eigenvalues -- 0.26268 0.26808 0.27387 0.27637 0.28127 Beta virt. eigenvalues -- 0.28916 0.29267 0.29685 0.30222 0.30543 Beta virt. eigenvalues -- 0.31025 0.31587 0.32278 0.32418 0.32860 Beta virt. eigenvalues -- 0.33756 0.34130 0.34773 0.34998 0.35653 Beta virt. eigenvalues -- 0.36036 0.36189 0.36624 0.37162 0.37706 Beta virt. eigenvalues -- 0.38076 0.38218 0.38558 0.39158 0.39265 Beta virt. eigenvalues -- 0.39785 0.40320 0.40610 0.41424 0.41492 Beta virt. eigenvalues -- 0.41692 0.42290 0.42448 0.43492 0.44157 Beta virt. eigenvalues -- 0.44432 0.45004 0.45488 0.45677 0.45963 Beta virt. eigenvalues -- 0.46604 0.46875 0.47202 0.47875 0.47930 Beta virt. eigenvalues -- 0.48324 0.48812 0.49192 0.49621 0.50475 Beta virt. eigenvalues -- 0.50853 0.51775 0.52315 0.52713 0.53186 Beta virt. eigenvalues -- 0.53445 0.54478 0.54745 0.55316 0.56173 Beta virt. eigenvalues -- 0.56430 0.56669 0.57587 0.58097 0.58811 Beta virt. eigenvalues -- 0.59184 0.59433 0.60080 0.61143 0.61286 Beta virt. eigenvalues -- 0.61770 0.62181 0.62862 0.63324 0.63754 Beta virt. eigenvalues -- 0.64368 0.64886 0.66801 0.67016 0.67365 Beta virt. eigenvalues -- 0.67980 0.69067 0.69471 0.70001 0.71265 Beta virt. eigenvalues -- 0.72404 0.73014 0.73115 0.74138 0.74509 Beta virt. eigenvalues -- 0.75558 0.75755 0.76048 0.76920 0.77373 Beta virt. eigenvalues -- 0.77653 0.78327 0.79077 0.80492 0.80686 Beta virt. eigenvalues -- 0.81422 0.81863 0.82176 0.82727 0.83487 Beta virt. eigenvalues -- 0.83810 0.84284 0.84567 0.85255 0.86084 Beta virt. eigenvalues -- 0.86774 0.87275 0.88100 0.88429 0.89541 Beta virt. eigenvalues -- 0.89864 0.90426 0.90943 0.91201 0.91927 Beta virt. eigenvalues -- 0.92806 0.93065 0.93354 0.93790 0.94754 Beta virt. eigenvalues -- 0.95124 0.95630 0.96397 0.96837 0.97401 Beta virt. eigenvalues -- 0.97878 0.98682 0.99383 1.00184 1.00433 Beta virt. eigenvalues -- 1.01421 1.01582 1.02396 1.02905 1.03401 Beta virt. eigenvalues -- 1.03924 1.05413 1.05524 1.05798 1.06668 Beta virt. eigenvalues -- 1.07118 1.07673 1.08811 1.09141 1.10205 Beta virt. eigenvalues -- 1.10514 1.10585 1.11718 1.12290 1.12740 Beta virt. eigenvalues -- 1.12975 1.13715 1.14011 1.15386 1.15566 Beta virt. eigenvalues -- 1.16566 1.17032 1.17819 1.18543 1.19387 Beta virt. eigenvalues -- 1.19484 1.19952 1.20931 1.21497 1.22026 Beta virt. eigenvalues -- 1.22850 1.23929 1.24528 1.25354 1.25799 Beta virt. eigenvalues -- 1.26592 1.28108 1.28358 1.29160 1.29864 Beta virt. eigenvalues -- 1.31592 1.32049 1.32315 1.33038 1.34650 Beta virt. eigenvalues -- 1.35010 1.35902 1.36587 1.36989 1.37650 Beta virt. eigenvalues -- 1.38714 1.39171 1.40506 1.41176 1.42583 Beta virt. eigenvalues -- 1.42739 1.43076 1.43452 1.43992 1.44921 Beta virt. eigenvalues -- 1.46280 1.47366 1.47773 1.48433 1.48920 Beta virt. eigenvalues -- 1.50343 1.50478 1.51288 1.51606 1.52724 Beta virt. eigenvalues -- 1.53153 1.53614 1.54379 1.55157 1.56364 Beta virt. eigenvalues -- 1.56389 1.57679 1.58524 1.58951 1.59119 Beta virt. eigenvalues -- 1.59677 1.60528 1.60910 1.61278 1.62255 Beta virt. eigenvalues -- 1.62685 1.63900 1.63923 1.64495 1.64957 Beta virt. eigenvalues -- 1.65898 1.66379 1.66656 1.67172 1.67771 Beta virt. eigenvalues -- 1.68417 1.69781 1.70218 1.71014 1.72283 Beta virt. eigenvalues -- 1.73534 1.73660 1.74557 1.74821 1.76283 Beta virt. eigenvalues -- 1.76691 1.76980 1.77823 1.78238 1.78923 Beta virt. eigenvalues -- 1.79738 1.80139 1.80921 1.82321 1.83671 Beta virt. eigenvalues -- 1.84381 1.85366 1.85982 1.86318 1.87269 Beta virt. eigenvalues -- 1.88280 1.88806 1.90191 1.90377 1.90747 Beta virt. eigenvalues -- 1.92605 1.92836 1.94695 1.95254 1.96256 Beta virt. eigenvalues -- 1.97169 1.99052 1.99590 2.00208 2.01173 Beta virt. eigenvalues -- 2.01317 2.01828 2.03459 2.04132 2.04343 Beta virt. eigenvalues -- 2.05289 2.07756 2.08466 2.08930 2.10490 Beta virt. eigenvalues -- 2.10769 2.11150 2.11468 2.13514 2.14166 Beta virt. eigenvalues -- 2.15826 2.16186 2.17712 2.18052 2.19032 Beta virt. eigenvalues -- 2.19358 2.20447 2.21536 2.22265 2.22721 Beta virt. eigenvalues -- 2.24111 2.24867 2.25658 2.26590 2.28106 Beta virt. eigenvalues -- 2.29018 2.29691 2.30314 2.32247 2.33958 Beta virt. eigenvalues -- 2.35118 2.37082 2.37663 2.38187 2.39490 Beta virt. eigenvalues -- 2.41191 2.42146 2.43524 2.44210 2.45251 Beta virt. eigenvalues -- 2.46491 2.47996 2.49725 2.50518 2.51626 Beta virt. eigenvalues -- 2.52431 2.54054 2.55869 2.57512 2.59132 Beta virt. eigenvalues -- 2.59948 2.61275 2.64617 2.65346 2.67874 Beta virt. eigenvalues -- 2.69003 2.72735 2.75365 2.76465 2.76973 Beta virt. eigenvalues -- 2.77883 2.79983 2.81430 2.84797 2.87476 Beta virt. eigenvalues -- 2.88852 2.90739 2.92559 2.94668 2.96569 Beta virt. eigenvalues -- 2.97563 2.99494 3.01337 3.03557 3.05460 Beta virt. eigenvalues -- 3.06944 3.07960 3.11412 3.13000 3.17743 Beta virt. eigenvalues -- 3.18889 3.23799 3.24852 3.26239 3.27742 Beta virt. eigenvalues -- 3.30097 3.30526 3.32839 3.33810 3.35593 Beta virt. eigenvalues -- 3.36696 3.37600 3.38842 3.40213 3.41196 Beta virt. eigenvalues -- 3.42929 3.44906 3.45090 3.45906 3.47218 Beta virt. eigenvalues -- 3.49148 3.49631 3.50193 3.51398 3.52896 Beta virt. eigenvalues -- 3.54317 3.54436 3.55575 3.56897 3.57426 Beta virt. eigenvalues -- 3.57926 3.58725 3.60039 3.61185 3.63762 Beta virt. eigenvalues -- 3.64558 3.64652 3.66215 3.67518 3.68547 Beta virt. eigenvalues -- 3.69586 3.70861 3.72146 3.72739 3.73541 Beta virt. eigenvalues -- 3.74253 3.75018 3.76498 3.77100 3.78302 Beta virt. eigenvalues -- 3.79717 3.80865 3.81899 3.82237 3.83320 Beta virt. eigenvalues -- 3.84594 3.85356 3.86617 3.88277 3.89840 Beta virt. eigenvalues -- 3.91807 3.92715 3.94102 3.94843 3.95795 Beta virt. eigenvalues -- 3.96456 3.97144 3.98863 4.00345 4.01778 Beta virt. eigenvalues -- 4.03847 4.04244 4.04820 4.06604 4.07513 Beta virt. eigenvalues -- 4.08498 4.09030 4.09867 4.11349 4.11882 Beta virt. eigenvalues -- 4.12138 4.14325 4.15043 4.16460 4.17420 Beta virt. eigenvalues -- 4.19623 4.21151 4.22035 4.24445 4.25316 Beta virt. eigenvalues -- 4.26815 4.28034 4.29672 4.30830 4.33648 Beta virt. eigenvalues -- 4.35246 4.35627 4.36900 4.38404 4.40039 Beta virt. eigenvalues -- 4.40914 4.43282 4.44617 4.45179 4.45906 Beta virt. eigenvalues -- 4.46416 4.48169 4.50783 4.52054 4.53191 Beta virt. eigenvalues -- 4.55259 4.55826 4.57019 4.57936 4.58219 Beta virt. eigenvalues -- 4.60274 4.61001 4.62800 4.63541 4.64072 Beta virt. eigenvalues -- 4.66288 4.67793 4.68526 4.70518 4.71330 Beta virt. eigenvalues -- 4.72589 4.74834 4.76109 4.78000 4.79746 Beta virt. eigenvalues -- 4.81060 4.81670 4.83327 4.85752 4.87407 Beta virt. eigenvalues -- 4.88164 4.88876 4.90689 4.91505 4.91951 Beta virt. eigenvalues -- 4.95371 4.97256 5.00428 5.01439 5.04521 Beta virt. eigenvalues -- 5.04954 5.06686 5.07755 5.10253 5.10979 Beta virt. eigenvalues -- 5.11634 5.12499 5.13562 5.15360 5.15840 Beta virt. eigenvalues -- 5.17638 5.17993 5.18935 5.21954 5.22264 Beta virt. eigenvalues -- 5.24762 5.26174 5.26634 5.27854 5.28756 Beta virt. eigenvalues -- 5.29550 5.31099 5.33135 5.34045 5.37205 Beta virt. eigenvalues -- 5.38451 5.39379 5.40421 5.41353 5.44916 Beta virt. eigenvalues -- 5.45814 5.47156 5.51020 5.52437 5.53843 Beta virt. eigenvalues -- 5.54741 5.56093 5.59352 5.62740 5.64286 Beta virt. eigenvalues -- 5.64684 5.67062 5.69336 5.71639 5.72551 Beta virt. eigenvalues -- 5.78480 5.81857 5.85377 5.86286 5.88788 Beta virt. eigenvalues -- 5.90833 5.92372 5.93044 5.95580 5.98074 Beta virt. eigenvalues -- 5.99183 6.00017 6.02067 6.05206 6.08171 Beta virt. eigenvalues -- 6.09038 6.13846 6.15120 6.20378 6.21359 Beta virt. eigenvalues -- 6.27380 6.32777 6.35791 6.42780 6.46511 Beta virt. eigenvalues -- 6.49114 6.53615 6.55431 6.55828 6.60352 Beta virt. eigenvalues -- 6.61680 6.62888 6.65130 6.66625 6.67850 Beta virt. eigenvalues -- 6.70510 6.72509 6.75426 6.77992 6.79888 Beta virt. eigenvalues -- 6.85304 6.87086 6.90568 6.96953 7.00789 Beta virt. eigenvalues -- 7.05630 7.10060 7.17329 7.18079 7.18660 Beta virt. eigenvalues -- 7.23344 7.26468 7.27502 7.35747 7.37850 Beta virt. eigenvalues -- 7.48774 7.55232 7.65994 7.79151 7.89242 Beta virt. eigenvalues -- 7.96846 8.26835 8.32914 13.44659 14.73743 Beta virt. eigenvalues -- 16.72009 17.32511 17.63739 17.81026 17.95175 Beta virt. eigenvalues -- 18.47372 19.42684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421746 0.474948 0.010683 -0.022724 -0.023077 -0.039335 2 C 0.474948 6.843778 0.433479 0.442103 -0.372135 -0.002594 3 H 0.010683 0.433479 0.354448 0.009335 -0.011693 -0.031118 4 H -0.022724 0.442103 0.009335 0.401584 -0.099069 0.033355 5 C -0.023077 -0.372135 -0.011693 -0.099069 6.520823 -1.035063 6 C -0.039335 -0.002594 -0.031118 0.033355 -1.035063 6.895415 7 H -0.012351 -0.008655 -0.004792 -0.001337 -0.203019 0.408769 8 H -0.045683 -0.145685 -0.012579 -0.007319 -0.079799 0.366436 9 C 0.005917 -0.024573 0.005949 -0.005370 0.143682 -0.078819 10 H 0.002899 0.012284 0.000749 -0.000572 0.023655 -0.034601 11 H 0.001092 -0.001610 0.001356 -0.001050 0.052664 -0.080010 12 C -0.000460 -0.023591 -0.000659 -0.000468 -0.029656 0.009721 13 H -0.000092 -0.000067 -0.000336 0.000099 -0.016339 0.032045 14 H 0.000078 -0.000171 0.000255 -0.000112 0.016344 -0.028565 15 C -0.009591 -0.046907 -0.016085 -0.021065 -0.190842 -0.101063 16 H -0.004475 -0.043734 -0.010613 -0.000467 0.003389 0.015262 17 H -0.001128 -0.005703 0.001236 -0.003482 -0.025665 -0.091267 18 H 0.000409 -0.011669 -0.001777 -0.000595 -0.114151 0.032020 19 O 0.014387 0.067433 0.000703 0.003022 -0.686016 0.175307 20 H 0.006626 -0.021119 -0.003798 -0.001764 0.061632 -0.040663 21 O 0.000546 0.000806 0.000137 -0.000127 0.004947 0.038134 22 O -0.000298 0.005187 -0.000144 0.000591 -0.041517 0.063937 7 8 9 10 11 12 1 H -0.012351 -0.045683 0.005917 0.002899 0.001092 -0.000460 2 C -0.008655 -0.145685 -0.024573 0.012284 -0.001610 -0.023591 3 H -0.004792 -0.012579 0.005949 0.000749 0.001356 -0.000659 4 H -0.001337 -0.007319 -0.005370 -0.000572 -0.001050 -0.000468 5 C -0.203019 -0.079799 0.143682 0.023655 0.052664 -0.029656 6 C 0.408769 0.366436 -0.078819 -0.034601 -0.080010 0.009721 7 H 0.536516 0.069592 -0.059448 0.008259 -0.022973 -0.002120 8 H 0.069592 0.612828 -0.123957 -0.021072 -0.016154 0.022584 9 C -0.059448 -0.123957 6.016326 0.473558 0.435423 -0.239205 10 H 0.008259 -0.021072 0.473558 0.442732 -0.009628 -0.096105 11 H -0.022973 -0.016154 0.435423 -0.009628 0.460945 -0.052409 12 C -0.002120 0.022584 -0.239205 -0.096105 -0.052409 6.053329 13 H 0.004366 0.011713 -0.101410 -0.006980 -0.045640 0.399439 14 H -0.000676 -0.010841 0.000353 -0.016633 0.017445 0.367772 15 C -0.009860 0.048163 -0.044556 -0.012740 -0.011096 0.009314 16 H 0.014345 0.013580 -0.008754 -0.002294 -0.004966 0.004342 17 H -0.011540 0.004475 0.012653 -0.009816 -0.005168 0.004852 18 H -0.001046 -0.001330 -0.000302 0.000886 0.002183 -0.000962 19 O 0.030483 -0.002533 0.001740 -0.022082 0.005572 0.000333 20 H 0.000131 0.001267 0.006604 -0.000755 -0.000737 0.001405 21 O -0.023781 -0.009850 0.094619 0.021760 0.002528 -0.133349 22 O -0.069544 0.022131 -0.025276 -0.006541 0.005098 -0.011626 13 14 15 16 17 18 1 H -0.000092 0.000078 -0.009591 -0.004475 -0.001128 0.000409 2 C -0.000067 -0.000171 -0.046907 -0.043734 -0.005703 -0.011669 3 H -0.000336 0.000255 -0.016085 -0.010613 0.001236 -0.001777 4 H 0.000099 -0.000112 -0.021065 -0.000467 -0.003482 -0.000595 5 C -0.016339 0.016344 -0.190842 0.003389 -0.025665 -0.114151 6 C 0.032045 -0.028565 -0.101063 0.015262 -0.091267 0.032020 7 H 0.004366 -0.000676 -0.009860 0.014345 -0.011540 -0.001046 8 H 0.011713 -0.010841 0.048163 0.013580 0.004475 -0.001330 9 C -0.101410 0.000353 -0.044556 -0.008754 0.012653 -0.000302 10 H -0.006980 -0.016633 -0.012740 -0.002294 -0.009816 0.000886 11 H -0.045640 0.017445 -0.011096 -0.004966 -0.005168 0.002183 12 C 0.399439 0.367772 0.009314 0.004342 0.004852 -0.000962 13 H 0.484270 -0.052889 0.003907 0.000418 0.001102 -0.000169 14 H -0.052889 0.427661 0.000230 -0.000316 0.000732 -0.000053 15 C 0.003907 0.000230 6.523300 0.366797 0.410277 0.455515 16 H 0.000418 -0.000316 0.366797 0.382154 -0.003679 -0.017406 17 H 0.001102 0.000732 0.410277 -0.003679 0.450641 -0.040646 18 H -0.000169 -0.000053 0.455515 -0.017406 -0.040646 0.441904 19 O 0.000762 -0.002143 0.048076 -0.002262 0.031978 0.001417 20 H -0.000055 0.000332 0.007680 0.000963 0.013260 -0.007112 21 O 0.048086 -0.078939 -0.004659 -0.001280 -0.002248 0.000416 22 O 0.004380 0.002798 0.002661 -0.000088 0.000616 0.000126 19 20 21 22 1 H 0.014387 0.006626 0.000546 -0.000298 2 C 0.067433 -0.021119 0.000806 0.005187 3 H 0.000703 -0.003798 0.000137 -0.000144 4 H 0.003022 -0.001764 -0.000127 0.000591 5 C -0.686016 0.061632 0.004947 -0.041517 6 C 0.175307 -0.040663 0.038134 0.063937 7 H 0.030483 0.000131 -0.023781 -0.069544 8 H -0.002533 0.001267 -0.009850 0.022131 9 C 0.001740 0.006604 0.094619 -0.025276 10 H -0.022082 -0.000755 0.021760 -0.006541 11 H 0.005572 -0.000737 0.002528 0.005098 12 C 0.000333 0.001405 -0.133349 -0.011626 13 H 0.000762 -0.000055 0.048086 0.004380 14 H -0.002143 0.000332 -0.078939 0.002798 15 C 0.048076 0.007680 -0.004659 0.002661 16 H -0.002262 0.000963 -0.001280 -0.000088 17 H 0.031978 0.013260 -0.002248 0.000616 18 H 0.001417 -0.007112 0.000416 0.000126 19 O 8.959209 0.168004 -0.001616 0.000087 20 H 0.168004 0.709894 0.000041 -0.000348 21 O -0.001616 0.000041 8.531092 -0.293783 22 O 0.000087 -0.000348 -0.293783 8.675575 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003516 -0.006130 0.000308 -0.005989 0.009290 -0.002790 2 C -0.006130 0.011243 -0.000483 0.006409 -0.012465 -0.000539 3 H 0.000308 -0.000483 0.000131 -0.000039 0.000482 -0.001400 4 H -0.005989 0.006409 -0.000039 0.010475 -0.012559 -0.001370 5 C 0.009290 -0.012465 0.000482 -0.012559 0.026729 0.010633 6 C -0.002790 -0.000539 -0.001400 -0.001370 0.010633 -0.002933 7 H 0.001953 -0.005107 0.000870 -0.001154 0.005452 -0.011896 8 H 0.001205 -0.001246 0.000051 -0.000565 -0.003195 0.003619 9 C 0.001050 -0.003283 0.000067 -0.001655 0.002510 -0.000976 10 H 0.000150 -0.001966 0.000054 -0.000429 0.011449 -0.014139 11 H 0.000047 -0.000751 -0.000023 -0.000221 0.005098 -0.003140 12 C 0.000159 -0.000373 0.000019 -0.000089 0.000053 0.003853 13 H 0.000009 0.000291 0.000023 0.000022 -0.004029 0.002447 14 H 0.000010 0.000751 0.000025 0.000084 -0.006410 0.005399 15 C -0.001742 0.008008 0.000191 0.005441 -0.018782 0.008165 16 H -0.000112 0.002052 0.000028 0.001101 -0.005087 0.004106 17 H -0.000282 0.003171 0.000015 0.001381 -0.008387 0.005570 18 H 0.000001 -0.002190 -0.000025 -0.001759 0.005492 -0.004841 19 O -0.000713 0.001953 -0.000046 0.001015 -0.004741 0.002592 20 H 0.000051 -0.000107 -0.000018 0.000056 -0.000227 0.000246 21 O 0.000053 -0.001483 -0.000005 -0.000158 0.011435 -0.013038 22 O -0.000125 0.001764 -0.000182 0.000189 -0.006596 0.012518 7 8 9 10 11 12 1 H 0.001953 0.001205 0.001050 0.000150 0.000047 0.000159 2 C -0.005107 -0.001246 -0.003283 -0.001966 -0.000751 -0.000373 3 H 0.000870 0.000051 0.000067 0.000054 -0.000023 0.000019 4 H -0.001154 -0.000565 -0.001655 -0.000429 -0.000221 -0.000089 5 C 0.005452 -0.003195 0.002510 0.011449 0.005098 0.000053 6 C -0.011896 0.003619 -0.000976 -0.014139 -0.003140 0.003853 7 H 0.017798 -0.000761 -0.002109 0.005787 0.004787 0.003856 8 H -0.000761 0.003359 0.000404 -0.001399 0.001926 -0.000794 9 C -0.002109 0.000404 0.024409 -0.002703 -0.008384 -0.006225 10 H 0.005787 -0.001399 -0.002703 0.017385 0.007575 0.000415 11 H 0.004787 0.001926 -0.008384 0.007575 -0.007078 0.001592 12 C 0.003856 -0.000794 -0.006225 0.000415 0.001592 0.010208 13 H -0.003027 -0.000308 0.005231 -0.009431 0.000720 -0.011164 14 H -0.005956 0.001035 0.009705 -0.002215 -0.002115 -0.007601 15 C -0.007249 -0.001642 0.000720 -0.004057 -0.000272 -0.001306 16 H -0.002333 -0.000124 -0.000442 -0.000310 0.000443 -0.000343 17 H -0.002654 -0.000236 -0.002267 -0.002396 -0.000496 -0.000448 18 H 0.001344 -0.000007 0.001229 0.000212 -0.000298 0.000208 19 O -0.001915 -0.000834 0.000015 -0.002902 -0.000259 -0.000420 20 H 0.000146 0.000284 -0.000292 0.000303 0.000042 0.000086 21 O 0.015229 0.000723 -0.012186 0.004064 0.003710 -0.020288 22 O -0.017255 0.000509 0.006375 -0.001849 -0.003138 0.017751 13 14 15 16 17 18 1 H 0.000009 0.000010 -0.001742 -0.000112 -0.000282 0.000001 2 C 0.000291 0.000751 0.008008 0.002052 0.003171 -0.002190 3 H 0.000023 0.000025 0.000191 0.000028 0.000015 -0.000025 4 H 0.000022 0.000084 0.005441 0.001101 0.001381 -0.001759 5 C -0.004029 -0.006410 -0.018782 -0.005087 -0.008387 0.005492 6 C 0.002447 0.005399 0.008165 0.004106 0.005570 -0.004841 7 H -0.003027 -0.005956 -0.007249 -0.002333 -0.002654 0.001344 8 H -0.000308 0.001035 -0.001642 -0.000124 -0.000236 -0.000007 9 C 0.005231 0.009705 0.000720 -0.000442 -0.002267 0.001229 10 H -0.009431 -0.002215 -0.004057 -0.000310 -0.002396 0.000212 11 H 0.000720 -0.002115 -0.000272 0.000443 -0.000496 -0.000298 12 C -0.011164 -0.007601 -0.001306 -0.000343 -0.000448 0.000208 13 H 0.014159 0.006977 0.001005 -0.000043 0.000296 0.000058 14 H 0.006977 -0.000144 0.001216 0.000017 0.000209 0.000052 15 C 0.001005 0.001216 0.004268 0.000161 0.001632 0.002244 16 H -0.000043 0.000017 0.000161 -0.000638 -0.000015 0.000952 17 H 0.000296 0.000209 0.001632 -0.000015 0.003386 -0.000159 18 H 0.000058 0.000052 0.002244 0.000952 -0.000159 -0.002172 19 O 0.000232 0.000470 0.002131 0.000160 0.001301 -0.000192 20 H -0.000067 -0.000132 -0.000118 0.000003 -0.000072 -0.000115 21 O 0.001274 0.000192 -0.003558 0.000032 -0.000653 -0.000087 22 O -0.000480 -0.007037 0.003268 0.000272 0.000589 -0.000022 19 20 21 22 1 H -0.000713 0.000051 0.000053 -0.000125 2 C 0.001953 -0.000107 -0.001483 0.001764 3 H -0.000046 -0.000018 -0.000005 -0.000182 4 H 0.001015 0.000056 -0.000158 0.000189 5 C -0.004741 -0.000227 0.011435 -0.006596 6 C 0.002592 0.000246 -0.013038 0.012518 7 H -0.001915 0.000146 0.015229 -0.017255 8 H -0.000834 0.000284 0.000723 0.000509 9 C 0.000015 -0.000292 -0.012186 0.006375 10 H -0.002902 0.000303 0.004064 -0.001849 11 H -0.000259 0.000042 0.003710 -0.003138 12 C -0.000420 0.000086 -0.020288 0.017751 13 H 0.000232 -0.000067 0.001274 -0.000480 14 H 0.000470 -0.000132 0.000192 -0.007037 15 C 0.002131 -0.000118 -0.003558 0.003268 16 H 0.000160 0.000003 0.000032 0.000272 17 H 0.001301 -0.000072 -0.000653 0.000589 18 H -0.000192 -0.000115 -0.000087 -0.000022 19 O 0.002004 -0.000203 -0.000391 0.000394 20 H -0.000203 0.000197 0.000116 -0.000076 21 O -0.000391 0.000116 0.472181 -0.159733 22 O 0.000394 -0.000076 -0.159733 0.848515 Mulliken charges and spin densities: 1 2 1 H 0.219884 -0.000082 2 C -1.571805 -0.000480 3 H 0.275265 0.000041 4 H 0.275431 0.000185 5 C 2.100905 0.006145 6 C -0.507301 0.002087 7 H 0.358682 -0.004191 8 H 0.304032 0.002002 9 C -0.485154 0.011190 10 H 0.253036 0.003600 11 H 0.267136 -0.000233 12 C -0.282482 -0.010852 13 H 0.233390 0.004198 14 H 0.357337 -0.005467 15 C -1.407454 -0.000275 16 H 0.299084 -0.000120 17 H 0.268520 -0.000515 18 H 0.262342 -0.000073 19 O -0.791861 -0.000349 20 H 0.098514 0.000104 21 O -0.193480 0.297429 22 O -0.334021 0.695654 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.801225 -0.000336 5 C 2.100905 0.006145 6 C 0.155413 -0.000102 9 C 0.035019 0.014557 12 C 0.308244 -0.012121 15 C -0.577507 -0.000982 19 O -0.693347 -0.000245 21 O -0.193480 0.297429 22 O -0.334021 0.695654 APT charges: 1 1 H -0.004838 2 C -0.017671 3 H 0.000009 4 H -0.028719 5 C 0.519441 6 C 0.020952 7 H -0.004277 8 H -0.022771 9 C 0.027631 10 H 0.013057 11 H -0.013806 12 C 0.387409 13 H -0.023359 14 H -0.004478 15 C -0.027919 16 H 0.000146 17 H -0.002352 18 H -0.023074 19 O -0.632004 20 H 0.232400 21 O -0.284278 22 O -0.111500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.051219 5 C 0.519441 6 C -0.006096 9 C 0.026882 12 C 0.359573 15 C -0.053199 19 O -0.399604 21 O -0.284278 22 O -0.111500 Electronic spatial extent (au): = 1653.7412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3865 Y= -1.5147 Z= 0.2375 Tot= 2.8366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0809 YY= -56.9661 ZZ= -57.0914 XY= -6.5195 XZ= -3.4350 YZ= -0.5548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6319 YY= -0.2533 ZZ= -0.3786 XY= -6.5195 XZ= -3.4350 YZ= -0.5548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.1712 YYY= -3.7511 ZZZ= -1.7141 XYY= 3.1256 XXY= -22.9168 XXZ= -9.3115 XZZ= 7.4784 YZZ= 1.7698 YYZ= 0.6399 XYZ= 1.0348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1434.4846 YYYY= -359.9875 ZZZZ= -248.7756 XXXY= 1.6720 XXXZ= 3.5857 YYYX= 7.0041 YYYZ= 4.6392 ZZZX= 6.8132 ZZZY= 1.5062 XXYY= -311.6666 XXZZ= -294.4284 YYZZ= -100.1167 XXYZ= 4.8487 YYXZ= 3.0325 ZZXY= 3.1682 N-N= 4.894246232280D+02 E-N=-2.059129519442D+03 KE= 4.593163946386D+02 Exact polarizability: 96.762 0.218 90.437 -1.036 -1.590 79.813 Approx polarizability: 91.470 2.261 99.906 0.493 -1.293 89.704 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01481 0.00528 0.00494 2 C(13) -0.00007 -0.07880 -0.02812 -0.02629 3 H(1) 0.00000 0.00209 0.00075 0.00070 4 H(1) 0.00002 0.11145 0.03977 0.03718 5 C(13) 0.00159 1.78618 0.63735 0.59581 6 C(13) 0.00037 0.41785 0.14910 0.13938 7 H(1) 0.00038 1.71878 0.61330 0.57332 8 H(1) 0.00007 0.31420 0.11211 0.10481 9 C(13) 0.01262 14.19170 5.06395 4.73384 10 H(1) 0.00079 3.50999 1.25245 1.17081 11 H(1) -0.00006 -0.28251 -0.10081 -0.09423 12 C(13) -0.01085 -12.19191 -4.35037 -4.06678 13 H(1) 0.00179 7.98319 2.84860 2.66291 14 H(1) 0.00125 5.57892 1.99070 1.86093 15 C(13) -0.00007 -0.08193 -0.02924 -0.02733 16 H(1) 0.00000 0.00725 0.00259 0.00242 17 H(1) 0.00000 -0.00625 -0.00223 -0.00208 18 H(1) 0.00000 0.01040 0.00371 0.00347 19 O(17) -0.00025 0.15189 0.05420 0.05066 20 H(1) 0.00000 -0.00790 -0.00282 -0.00263 21 O(17) 0.04219 -25.57438 -9.12557 -8.53069 22 O(17) 0.04002 -24.26155 -8.65712 -8.09278 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001659 -0.000902 -0.000757 2 Atom 0.001980 -0.000922 -0.001058 3 Atom 0.002069 -0.000873 -0.001196 4 Atom 0.001182 -0.000567 -0.000615 5 Atom 0.005511 -0.002672 -0.002839 6 Atom 0.008907 -0.004015 -0.004892 7 Atom 0.013964 -0.006133 -0.007831 8 Atom 0.005066 -0.003575 -0.001491 9 Atom 0.025312 -0.009656 -0.015655 10 Atom 0.000813 0.001673 -0.002485 11 Atom 0.002295 -0.000054 -0.002241 12 Atom 0.000425 0.007008 -0.007433 13 Atom -0.008134 0.014083 -0.005948 14 Atom -0.007586 0.002132 0.005454 15 Atom 0.001838 -0.000940 -0.000898 16 Atom 0.001828 -0.001227 -0.000601 17 Atom 0.001381 -0.000590 -0.000791 18 Atom 0.001087 -0.000565 -0.000522 19 Atom 0.001298 -0.000092 -0.001206 20 Atom 0.001057 -0.000437 -0.000620 21 Atom 1.041571 -0.741850 -0.299721 22 Atom 1.932753 -1.362101 -0.570652 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000398 0.000855 -0.000163 2 Atom -0.000338 0.000309 -0.000052 3 Atom -0.000849 -0.000113 0.000020 4 Atom -0.000130 0.000113 -0.000016 5 Atom 0.000891 -0.000370 -0.000050 6 Atom 0.003851 0.002936 0.000653 7 Atom -0.000091 -0.002016 -0.000140 8 Atom 0.001447 0.005045 0.000546 9 Atom 0.012379 0.000380 0.000071 10 Atom 0.003956 0.001369 0.002170 11 Atom 0.006641 -0.003734 -0.003063 12 Atom 0.007973 0.007021 0.009440 13 Atom 0.002589 0.000197 0.005945 14 Atom 0.005150 0.006836 0.012683 15 Atom 0.000662 -0.000829 -0.000188 16 Atom 0.000269 -0.001466 -0.000131 17 Atom 0.001153 -0.000928 -0.000425 18 Atom 0.000338 -0.000450 -0.000093 19 Atom 0.000933 0.000527 0.000067 20 Atom 0.000530 0.000299 0.000104 21 Atom -0.394820 -0.987737 0.257294 22 Atom -0.737663 -1.765751 0.391367 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.557 -0.199 -0.186 -0.2223 0.4001 0.8891 1 H(1) Bbb -0.0010 -0.507 -0.181 -0.169 0.2510 0.9047 -0.3444 Bcc 0.0020 1.064 0.380 0.355 0.9421 -0.1466 0.3015 Baa -0.0011 -0.147 -0.052 -0.049 -0.0848 0.1322 0.9876 2 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 0.1259 0.9846 -0.1210 Bcc 0.0021 0.275 0.098 0.092 0.9884 -0.1141 0.1001 Baa -0.0012 -0.641 -0.229 -0.214 0.0562 0.0841 0.9949 3 H(1) Bbb -0.0011 -0.587 -0.209 -0.196 0.2543 0.9624 -0.0957 Bcc 0.0023 1.227 0.438 0.409 0.9655 -0.2584 -0.0327 Baa -0.0006 -0.333 -0.119 -0.111 -0.0496 0.1647 0.9851 4 H(1) Bbb -0.0006 -0.307 -0.110 -0.102 0.0828 0.9836 -0.1603 Bcc 0.0012 0.640 0.228 0.213 0.9953 -0.0736 0.0624 Baa -0.0029 -0.383 -0.137 -0.128 0.0311 0.1200 0.9923 5 C(13) Bbb -0.0028 -0.371 -0.132 -0.124 -0.1115 0.9870 -0.1158 Bcc 0.0056 0.755 0.269 0.252 0.9933 0.1070 -0.0441 Baa -0.0055 -0.741 -0.265 -0.247 -0.2573 0.2530 0.9326 6 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 -0.1931 0.9322 -0.3062 Bcc 0.0106 1.416 0.505 0.472 0.9469 0.2589 0.1910 Baa -0.0080 -4.283 -1.528 -1.429 0.0913 0.0775 0.9928 7 H(1) Bbb -0.0061 -3.266 -1.165 -1.089 -0.0033 0.9970 -0.0775 Bcc 0.0141 7.549 2.694 2.518 0.9958 -0.0038 -0.0913 Baa -0.0043 -2.300 -0.821 -0.767 -0.4844 0.3615 0.7967 8 H(1) Bbb -0.0037 -1.972 -0.704 -0.658 0.0657 0.9231 -0.3789 Bcc 0.0080 4.272 1.524 1.425 0.8724 0.1312 0.4709 Baa -0.0157 -2.101 -0.750 -0.701 -0.0151 0.0192 0.9997 9 C(13) Bbb -0.0136 -1.824 -0.651 -0.608 -0.3029 0.9527 -0.0229 Bcc 0.0293 3.926 1.401 1.309 0.9529 0.3032 0.0085 Baa -0.0035 -1.853 -0.661 -0.618 0.2018 -0.5083 0.8372 10 H(1) Bbb -0.0025 -1.337 -0.477 -0.446 0.7507 -0.4688 -0.4655 Bcc 0.0060 3.190 1.138 1.064 0.6291 0.7224 0.2869 Baa -0.0056 -3.001 -1.071 -1.001 -0.6509 0.7585 -0.0315 11 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.2635 0.2647 0.9276 Bcc 0.0098 5.230 1.866 1.744 0.7120 0.5955 -0.3722 Baa -0.0129 -1.736 -0.619 -0.579 -0.2887 -0.3128 0.9048 12 C(13) Bbb -0.0049 -0.654 -0.234 -0.218 0.8083 -0.5862 0.0553 Bcc 0.0178 2.391 0.853 0.797 0.5131 0.7473 0.4221 Baa -0.0086 -4.607 -1.644 -1.537 0.9010 -0.2030 0.3834 13 H(1) Bbb -0.0073 -3.921 -1.399 -1.308 -0.4209 -0.1949 0.8859 Bcc 0.0160 8.528 3.043 2.845 0.1051 0.9596 0.2610 Baa -0.0105 -5.622 -2.006 -1.875 0.8869 0.0926 -0.4526 14 H(1) Bbb -0.0088 -4.673 -1.668 -1.559 -0.3489 0.7763 -0.5250 Bcc 0.0193 10.295 3.674 3.434 0.3027 0.6235 0.7208 Baa -0.0011 -0.152 -0.054 -0.051 0.2549 0.0652 0.9648 15 C(13) Bbb -0.0011 -0.146 -0.052 -0.049 -0.2226 0.9749 -0.0070 Bcc 0.0022 0.298 0.106 0.099 0.9410 0.2130 -0.2630 Baa -0.0013 -0.688 -0.246 -0.230 0.4168 0.0949 0.9040 16 H(1) Bbb -0.0013 -0.667 -0.238 -0.223 -0.1118 0.9923 -0.0526 Bcc 0.0025 1.356 0.484 0.452 0.9021 0.0792 -0.4242 Baa -0.0011 -0.605 -0.216 -0.202 0.3638 -0.0445 0.9304 17 H(1) Bbb -0.0011 -0.598 -0.213 -0.199 -0.3549 0.9169 0.1827 Bcc 0.0023 1.203 0.429 0.401 0.8612 0.3966 -0.3178 Baa -0.0006 -0.342 -0.122 -0.114 0.1459 0.4363 0.8879 18 H(1) Bbb -0.0006 -0.336 -0.120 -0.112 -0.2746 0.8801 -0.3873 Bcc 0.0013 0.678 0.242 0.226 0.9504 0.1873 -0.2482 Baa -0.0013 0.096 0.034 0.032 -0.2385 0.1278 0.9627 19 O(17) Bbb -0.0005 0.038 0.013 0.013 -0.3952 0.8927 -0.2164 Bcc 0.0018 -0.134 -0.048 -0.045 0.8871 0.4321 0.1624 Baa -0.0007 -0.359 -0.128 -0.120 -0.1194 -0.1631 0.9794 20 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.3208 0.9399 0.1174 Bcc 0.0013 0.682 0.243 0.228 0.9396 0.3001 0.1646 Baa -0.8704 62.984 22.474 21.009 -0.1837 0.7371 -0.6503 21 O(17) Bbb -0.7863 56.893 20.301 18.977 0.4657 0.6479 0.6028 Bcc 1.6567 -119.877 -42.775 -39.987 0.8657 -0.1921 -0.4623 Baa -1.5237 110.252 39.341 36.776 0.0651 0.9597 -0.2735 22 O(17) Bbb -1.4814 107.196 38.250 35.757 0.4845 0.2092 0.8494 Bcc 3.0051 -217.447 -77.591 -72.533 0.8724 -0.1878 -0.4513 --------------------------------------------------------------------------------- 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 --- -9.5076 -4.0757 -0.0014 0.0003 0.0006 2.9053 Low frequencies --- 35.8279 82.1276 92.4371 Diagonal vibrational polarizability: 22.8715858 35.1929409 78.3732007 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 -- 35.8139 82.1258 92.4182 Red. masses -- 4.1477 4.9294 6.3478 Frc consts -- 0.0031 0.0196 0.0319 IR Inten -- 3.0508 1.3654 4.4031 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.17 0.15 -0.01 -0.08 -0.10 0.20 0.11 0.05 2 6 0.04 0.04 0.09 -0.07 -0.04 -0.10 0.19 0.09 0.04 3 1 -0.03 -0.04 0.22 -0.16 0.02 -0.12 0.28 0.03 0.06 4 1 0.02 0.03 -0.03 -0.07 -0.10 -0.16 0.18 0.18 0.05 5 6 0.00 0.00 0.01 -0.01 0.02 0.02 0.08 0.01 -0.02 6 6 0.02 0.01 0.14 0.00 0.11 0.15 0.08 -0.10 -0.08 7 1 -0.04 0.00 0.18 -0.07 0.08 0.22 0.11 -0.06 -0.16 8 1 0.10 0.02 0.16 0.07 0.18 0.18 0.07 -0.19 -0.11 9 6 0.00 0.01 0.20 0.01 0.10 0.12 0.05 -0.09 0.02 10 1 -0.04 -0.02 0.28 -0.10 0.09 0.22 0.07 -0.13 0.05 11 1 0.03 0.09 0.22 0.15 0.16 0.14 0.02 -0.03 0.03 12 6 -0.02 -0.06 0.13 -0.04 -0.01 -0.12 0.07 -0.11 0.06 13 1 -0.01 -0.04 0.26 -0.11 -0.07 -0.26 0.10 -0.06 0.22 14 1 -0.06 -0.22 0.07 -0.19 0.03 -0.12 0.10 -0.25 0.02 15 6 -0.12 -0.16 -0.06 -0.12 0.05 0.00 0.12 0.01 -0.01 16 1 -0.17 -0.25 0.05 -0.30 0.14 0.01 0.27 -0.06 -0.02 17 1 -0.15 -0.20 -0.14 -0.01 0.12 0.10 0.00 -0.05 -0.07 18 1 -0.13 -0.16 -0.15 -0.13 -0.09 -0.12 0.12 0.16 0.06 19 8 0.06 0.10 -0.14 0.14 -0.03 0.01 -0.05 0.06 -0.02 20 1 0.06 0.07 -0.21 0.14 -0.07 -0.09 -0.05 0.12 0.05 21 8 0.02 0.07 -0.05 0.24 -0.15 -0.19 0.01 0.03 -0.05 22 8 0.01 -0.01 -0.26 -0.16 -0.02 0.13 -0.50 0.06 0.05 4 5 6 A A A Frequencies -- 120.7307 181.6196 235.1437 Red. masses -- 2.4325 3.3364 1.0933 Frc consts -- 0.0209 0.0648 0.0356 IR Inten -- 1.8560 0.3738 0.4575 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.08 -0.07 -0.24 0.00 0.03 -0.34 -0.21 -0.10 2 6 0.09 0.01 -0.05 -0.16 -0.05 0.04 -0.01 0.01 0.02 3 1 0.13 0.04 -0.11 -0.28 -0.01 0.04 0.32 0.10 -0.25 4 1 0.09 0.07 -0.05 -0.14 -0.24 0.07 0.02 0.15 0.43 5 6 0.03 0.00 0.05 0.05 0.06 -0.01 -0.01 0.00 0.00 6 6 0.05 -0.02 0.16 0.04 0.17 -0.02 0.00 0.00 -0.02 7 1 0.05 -0.18 0.38 0.03 0.10 0.07 -0.01 0.00 -0.02 8 1 0.12 0.23 0.25 0.05 0.26 0.01 -0.01 0.01 -0.02 9 6 0.00 -0.11 -0.12 -0.07 0.08 -0.09 0.01 0.01 -0.01 10 1 0.01 0.04 -0.35 -0.12 0.18 -0.20 0.03 0.00 -0.01 11 1 -0.05 -0.38 -0.19 -0.20 -0.01 -0.12 -0.01 0.01 -0.01 12 6 0.00 0.00 -0.05 -0.02 -0.10 0.08 0.03 -0.01 0.03 13 1 0.07 0.04 -0.08 -0.12 -0.12 0.29 0.00 -0.02 0.08 14 1 0.01 0.06 -0.03 0.16 -0.24 0.06 0.06 -0.06 0.02 15 6 -0.10 0.05 0.03 0.16 0.01 0.01 -0.01 -0.02 -0.01 16 1 -0.27 0.14 0.04 0.15 0.03 -0.01 -0.34 0.16 -0.02 17 1 -0.02 0.11 0.15 0.24 0.04 -0.02 0.28 0.13 0.11 18 1 -0.11 -0.06 -0.10 0.17 -0.07 0.07 -0.01 -0.38 -0.14 19 8 0.09 -0.02 0.04 0.18 0.01 -0.01 -0.03 0.02 -0.01 20 1 0.06 0.08 -0.12 0.19 -0.09 -0.04 -0.03 0.01 0.01 21 8 -0.12 0.04 0.01 -0.08 -0.04 0.06 0.03 0.00 0.01 22 8 -0.04 0.02 -0.05 -0.09 -0.09 -0.06 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 262.1853 263.7459 276.0041 Red. masses -- 1.0968 2.0421 1.1456 Frc consts -- 0.0444 0.0837 0.0514 IR Inten -- 78.9397 2.3295 13.9677 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.08 -0.04 -0.20 -0.23 -0.14 0.21 0.19 0.12 2 6 -0.03 -0.03 -0.01 0.05 -0.01 -0.03 0.01 0.00 0.03 3 1 0.01 0.01 -0.08 0.32 0.08 -0.28 -0.20 -0.08 0.24 4 1 -0.02 -0.01 0.08 0.07 0.13 0.29 -0.01 -0.10 -0.22 5 6 -0.01 -0.01 0.01 0.04 0.00 -0.01 0.02 0.00 0.00 6 6 -0.01 0.01 0.01 0.01 0.00 0.02 0.01 -0.03 -0.04 7 1 -0.02 -0.02 0.04 0.02 0.03 -0.02 0.04 0.02 -0.13 8 1 0.00 0.04 0.02 0.04 -0.08 0.00 -0.03 -0.13 -0.08 9 6 0.01 0.00 -0.01 -0.04 0.00 0.12 0.00 -0.01 0.03 10 1 0.03 0.02 -0.05 -0.13 -0.07 0.30 -0.02 -0.07 0.13 11 1 -0.03 -0.03 -0.02 0.11 0.17 0.17 0.06 0.09 0.06 12 6 0.02 0.00 0.02 -0.12 0.04 -0.08 -0.02 0.00 -0.03 13 1 0.00 -0.01 0.06 -0.05 0.06 -0.26 0.01 0.01 -0.08 14 1 0.04 -0.04 0.01 -0.27 0.18 -0.05 -0.06 0.05 -0.02 15 6 0.01 0.00 0.02 0.10 -0.03 0.00 0.03 0.02 0.01 16 1 0.15 -0.07 0.02 0.24 -0.11 0.00 -0.31 0.25 -0.04 17 1 -0.10 -0.06 -0.04 0.03 -0.08 -0.10 0.36 0.20 0.17 18 1 0.01 0.13 0.08 0.11 0.06 0.09 0.04 -0.36 -0.10 19 8 -0.02 -0.02 0.02 0.08 0.00 -0.03 0.02 -0.01 0.00 20 1 -0.18 0.65 -0.66 0.06 0.07 -0.15 -0.05 0.26 -0.27 21 8 0.04 0.00 0.00 -0.14 -0.01 -0.01 -0.05 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 351.5517 357.8833 416.1500 Red. masses -- 2.4514 2.5885 2.4580 Frc consts -- 0.1785 0.1953 0.2508 IR Inten -- 5.8502 2.6835 4.4911 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.10 0.12 0.41 -0.03 -0.08 -0.12 -0.20 -0.13 2 6 0.06 0.03 0.12 0.15 0.04 -0.11 -0.09 -0.02 -0.08 3 1 0.24 -0.05 0.14 0.15 0.03 -0.09 -0.29 0.17 -0.23 4 1 0.07 0.15 0.26 0.11 0.21 -0.33 -0.08 -0.23 -0.12 5 6 0.02 -0.01 0.02 0.00 0.00 0.02 0.05 0.09 0.08 6 6 -0.01 0.02 -0.14 -0.03 0.12 -0.01 0.08 0.00 -0.04 7 1 0.07 0.14 -0.35 -0.08 0.11 0.03 0.18 0.07 -0.20 8 1 -0.20 -0.17 -0.23 -0.06 0.17 0.00 -0.05 -0.16 -0.10 9 6 -0.01 0.07 -0.05 -0.05 0.14 -0.04 0.12 -0.01 0.00 10 1 -0.02 0.02 0.03 -0.08 0.16 -0.06 0.05 -0.08 0.16 11 1 -0.04 0.17 -0.02 -0.10 0.12 -0.05 0.24 0.13 0.05 12 6 0.00 0.00 -0.01 -0.04 0.01 0.02 0.10 -0.02 -0.07 13 1 -0.04 -0.02 0.04 -0.13 -0.03 0.10 0.14 -0.01 -0.11 14 1 0.06 -0.03 -0.02 0.05 -0.06 0.01 0.12 0.06 -0.04 15 6 -0.17 0.02 0.00 0.04 -0.17 -0.02 -0.08 -0.08 0.01 16 1 -0.16 -0.07 0.07 -0.08 -0.25 0.13 -0.16 -0.25 0.23 17 1 -0.40 -0.07 0.04 0.17 -0.16 -0.20 -0.15 -0.15 -0.15 18 1 -0.21 0.22 -0.18 0.04 -0.38 -0.06 -0.10 -0.09 -0.15 19 8 0.15 -0.10 0.06 -0.06 -0.07 0.13 -0.01 0.13 0.09 20 1 0.12 -0.02 -0.18 -0.09 0.10 0.07 -0.01 0.17 0.13 21 8 -0.03 -0.01 0.01 0.00 -0.01 0.01 -0.08 -0.01 0.04 22 8 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.02 13 14 15 A A A Frequencies -- 449.0270 477.6039 523.2388 Red. masses -- 3.0019 3.2094 2.7241 Frc consts -- 0.3566 0.4313 0.4394 IR Inten -- 10.3326 4.9487 2.8214 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.16 0.10 0.28 -0.35 -0.06 -0.02 0.14 -0.02 2 6 0.02 -0.02 0.07 0.10 -0.12 -0.04 -0.05 0.12 -0.02 3 1 0.10 -0.14 0.18 0.11 -0.03 -0.15 0.01 0.09 -0.01 4 1 0.02 0.01 0.16 0.07 0.01 -0.19 -0.06 0.20 -0.03 5 6 0.00 -0.06 -0.09 -0.04 -0.11 0.12 -0.08 0.05 -0.01 6 6 0.04 0.09 0.07 -0.09 0.02 -0.02 -0.07 -0.06 0.01 7 1 -0.17 0.02 0.29 -0.09 0.12 -0.15 -0.02 -0.01 -0.09 8 1 0.19 0.33 0.16 -0.29 -0.07 -0.07 -0.08 -0.17 -0.03 9 6 0.15 0.13 0.02 0.03 0.12 -0.05 0.02 -0.04 0.01 10 1 0.02 0.06 0.23 0.02 0.09 0.00 0.17 -0.01 -0.15 11 1 0.32 0.28 0.07 0.05 0.14 -0.04 -0.04 -0.20 -0.03 12 6 0.11 0.02 -0.08 0.03 0.04 -0.01 0.02 0.15 0.04 13 1 0.07 -0.02 -0.17 -0.05 -0.01 -0.02 0.06 0.11 -0.43 14 1 0.16 0.16 -0.03 0.13 0.07 0.01 -0.14 0.56 0.15 15 6 -0.01 0.07 -0.08 -0.03 0.01 0.22 0.03 -0.02 -0.01 16 1 0.04 0.12 -0.16 0.05 0.16 0.02 0.08 -0.06 0.01 17 1 -0.07 0.07 0.04 -0.01 0.06 0.42 0.13 -0.01 -0.15 18 1 -0.01 0.17 -0.06 -0.01 0.08 0.32 0.05 -0.11 0.12 19 8 -0.12 -0.10 -0.02 0.01 0.11 -0.17 0.07 -0.03 0.02 20 1 -0.13 0.02 0.05 0.05 -0.10 -0.12 0.07 -0.10 -0.12 21 8 -0.09 -0.04 0.09 0.00 -0.02 0.05 0.10 -0.03 0.12 22 8 -0.05 -0.11 -0.06 -0.03 -0.06 -0.04 -0.08 -0.12 -0.11 16 17 18 A A A Frequencies -- 556.3558 768.1835 782.6539 Red. masses -- 2.4065 1.5533 2.6927 Frc consts -- 0.4389 0.5401 0.9718 IR Inten -- 5.1602 0.8858 3.6386 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.15 -0.02 0.02 -0.06 0.01 -0.07 0.16 -0.03 2 6 -0.07 0.16 -0.04 0.03 -0.04 0.01 -0.06 0.11 -0.04 3 1 0.05 0.10 -0.02 -0.01 -0.02 0.00 -0.05 0.10 -0.03 4 1 -0.09 0.35 -0.09 0.03 -0.09 0.00 -0.06 0.14 -0.04 5 6 -0.15 0.03 0.01 0.01 0.00 0.00 0.04 0.00 -0.03 6 6 -0.10 -0.04 0.04 -0.08 -0.07 -0.06 0.16 0.07 -0.12 7 1 -0.09 -0.05 0.06 -0.07 -0.36 0.33 0.16 -0.15 0.18 8 1 -0.12 0.01 0.05 0.01 0.39 0.09 0.34 0.35 -0.01 9 6 0.07 -0.01 -0.02 -0.07 -0.03 -0.08 -0.03 -0.06 -0.01 10 1 0.01 -0.13 0.20 -0.03 -0.36 0.38 -0.10 -0.14 0.16 11 1 0.28 0.14 0.03 0.10 0.47 0.06 -0.13 0.23 0.06 12 6 0.11 -0.10 -0.07 -0.02 0.02 -0.01 -0.03 -0.03 0.02 13 1 0.07 -0.07 0.24 -0.06 0.00 0.04 0.10 0.01 -0.20 14 1 0.29 -0.31 -0.12 0.13 0.04 0.01 -0.18 0.15 0.06 15 6 0.01 -0.02 0.06 0.01 0.01 -0.03 -0.03 -0.06 0.22 16 1 0.14 -0.03 0.00 -0.02 -0.01 0.01 -0.12 -0.07 0.27 17 1 0.16 0.01 -0.09 -0.02 0.00 -0.05 -0.12 -0.08 0.32 18 1 0.05 -0.12 0.31 0.00 0.02 -0.09 -0.05 -0.02 0.10 19 8 0.07 -0.05 -0.02 0.04 0.06 0.05 -0.05 -0.09 -0.09 20 1 0.07 -0.20 -0.20 0.04 0.01 0.02 -0.05 -0.04 -0.02 21 8 -0.06 0.01 -0.03 0.05 0.02 0.05 0.03 0.02 0.02 22 8 0.03 0.03 0.04 -0.01 0.00 -0.02 0.00 0.02 -0.01 19 20 21 A A A Frequencies -- 857.0378 915.7640 936.1722 Red. masses -- 2.8410 2.2731 1.4709 Frc consts -- 1.2295 1.1231 0.7595 IR Inten -- 8.1017 6.8023 0.2985 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.12 -0.04 -0.15 0.01 -0.05 -0.17 0.31 0.00 2 6 -0.01 0.07 -0.02 0.01 0.10 0.01 0.05 -0.09 -0.06 3 1 -0.14 0.12 -0.02 -0.27 0.30 -0.10 0.13 -0.34 0.22 4 1 0.01 -0.10 0.03 0.05 -0.23 0.02 0.09 -0.16 0.23 5 6 0.06 -0.01 -0.02 0.11 0.02 0.05 -0.02 0.08 -0.06 6 6 0.01 -0.14 -0.02 0.01 -0.07 0.12 0.02 -0.01 0.02 7 1 -0.05 -0.24 0.16 0.14 0.06 -0.14 0.07 0.01 -0.04 8 1 0.14 0.07 0.06 -0.15 -0.33 0.02 0.04 -0.09 0.00 9 6 0.09 0.09 -0.01 -0.06 0.04 -0.06 -0.01 0.00 -0.01 10 1 0.48 -0.04 -0.11 -0.25 0.03 0.10 -0.04 0.00 0.01 11 1 0.05 0.04 -0.03 0.28 0.04 -0.04 0.09 -0.01 -0.01 12 6 -0.06 0.22 0.11 -0.08 0.00 -0.10 -0.02 0.02 -0.02 13 1 -0.29 0.14 0.45 -0.33 -0.09 0.19 -0.09 -0.01 0.08 14 1 0.09 -0.20 -0.01 0.32 -0.10 -0.08 0.10 -0.04 -0.02 15 6 0.01 -0.02 0.06 0.03 0.00 -0.01 -0.05 0.07 0.09 16 1 -0.07 -0.03 0.12 -0.04 0.00 0.03 0.00 -0.23 0.36 17 1 -0.07 -0.04 0.10 -0.05 -0.02 0.06 0.14 0.03 -0.42 18 1 -0.01 0.02 -0.07 0.01 0.07 -0.15 -0.02 -0.26 0.22 19 8 0.01 -0.01 -0.01 -0.04 -0.10 -0.08 -0.01 0.00 -0.02 20 1 0.00 0.02 0.02 -0.05 0.05 0.04 0.00 -0.03 0.01 21 8 -0.09 -0.09 -0.13 0.07 0.04 0.09 0.01 0.00 0.01 22 8 0.00 -0.07 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 964.1543 971.1732 1017.2622 Red. masses -- 1.8454 2.2841 1.4966 Frc consts -- 1.0107 1.2693 0.9125 IR Inten -- 3.4360 27.8696 3.8655 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.26 0.06 0.13 -0.36 0.01 -0.17 -0.05 -0.05 2 6 -0.05 -0.05 0.05 0.05 -0.01 0.09 0.08 0.04 0.02 3 1 0.14 -0.05 -0.05 -0.16 0.25 -0.14 -0.28 0.25 -0.06 4 1 -0.10 0.28 -0.15 0.05 -0.19 -0.09 0.13 -0.41 0.06 5 6 -0.08 0.03 0.06 0.01 0.12 0.11 -0.02 0.00 0.02 6 6 0.17 0.03 0.02 -0.06 0.06 -0.01 0.02 -0.04 -0.03 7 1 0.48 -0.03 -0.08 0.02 -0.01 0.03 -0.01 -0.09 0.06 8 1 0.08 -0.07 -0.02 -0.18 0.16 0.01 -0.06 0.14 0.01 9 6 -0.01 -0.03 -0.06 -0.02 -0.05 0.01 0.07 0.06 -0.02 10 1 -0.02 -0.14 0.12 0.05 -0.11 0.05 0.16 0.05 -0.06 11 1 0.15 0.16 0.00 -0.13 0.07 0.04 -0.11 0.08 -0.02 12 6 -0.06 0.09 0.03 0.09 0.03 0.06 -0.06 -0.08 0.02 13 1 -0.14 0.07 0.19 0.25 0.10 -0.06 -0.04 -0.10 -0.18 14 1 0.11 -0.04 0.00 -0.07 0.07 0.05 -0.27 0.04 0.04 15 6 -0.06 0.01 -0.07 0.04 0.11 -0.02 -0.09 -0.01 -0.03 16 1 0.17 0.07 -0.26 -0.10 -0.17 0.33 0.20 0.04 -0.24 17 1 0.16 0.08 -0.15 0.02 0.01 -0.40 0.20 0.09 -0.14 18 1 -0.01 -0.05 0.29 0.02 -0.09 -0.23 -0.02 -0.13 0.44 19 8 -0.02 -0.02 -0.01 -0.04 -0.11 -0.10 0.00 -0.01 0.01 20 1 -0.02 -0.06 -0.06 -0.04 -0.16 -0.13 0.00 -0.06 -0.06 21 8 0.01 -0.01 -0.01 -0.04 -0.03 -0.06 0.00 0.01 0.01 22 8 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 1022.2408 1087.1259 1106.0493 Red. masses -- 1.8865 1.7473 2.3585 Frc consts -- 1.1615 1.2167 1.6999 IR Inten -- 16.9450 14.1255 0.6370 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.22 0.05 0.06 -0.29 0.00 -0.02 -0.10 -0.01 2 6 -0.05 -0.03 0.05 0.04 0.00 0.08 0.06 0.00 0.03 3 1 0.13 -0.02 -0.06 -0.13 0.21 -0.12 -0.08 0.10 -0.04 4 1 -0.10 0.26 -0.15 0.04 -0.18 -0.09 0.07 -0.18 0.00 5 6 -0.04 0.02 0.02 -0.05 0.02 -0.07 0.00 0.04 -0.05 6 6 0.01 -0.06 -0.05 0.03 -0.05 -0.08 -0.08 0.19 -0.06 7 1 -0.09 -0.12 0.09 -0.19 -0.07 0.08 -0.20 0.24 -0.06 8 1 0.21 0.06 0.01 0.53 -0.05 -0.01 0.03 0.17 -0.06 9 6 0.12 0.07 0.02 -0.10 0.02 0.10 0.10 -0.18 0.03 10 1 0.27 0.10 -0.15 -0.24 0.22 -0.10 0.26 -0.26 0.02 11 1 0.09 -0.15 -0.05 -0.10 -0.20 0.03 0.48 -0.35 0.00 12 6 -0.13 -0.09 -0.05 0.07 0.06 -0.10 -0.12 0.05 -0.03 13 1 -0.29 -0.18 -0.06 0.00 0.05 0.14 -0.14 0.08 0.26 14 1 -0.17 -0.08 -0.05 0.31 -0.09 -0.12 0.07 -0.19 -0.08 15 6 0.05 0.07 0.01 -0.03 -0.01 0.02 -0.02 -0.04 0.02 16 1 -0.14 -0.12 0.31 0.02 -0.01 0.00 0.02 0.04 -0.09 17 1 -0.08 -0.04 -0.19 0.03 0.01 -0.01 0.00 0.00 0.14 18 1 0.01 -0.01 -0.31 -0.01 -0.05 0.13 -0.02 0.05 0.11 19 8 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 -0.01 0.00 20 1 0.00 -0.15 -0.15 0.01 -0.18 -0.18 0.00 0.05 0.04 21 8 0.03 0.03 0.07 0.01 0.01 0.02 0.03 0.02 0.03 22 8 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 28 29 30 A A A Frequencies -- 1163.5729 1194.5745 1210.5234 Red. masses -- 1.4616 1.8005 2.3052 Frc consts -- 1.1659 1.5138 1.9902 IR Inten -- 57.7293 5.5129 18.1818 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.11 -0.05 -0.06 0.19 -0.01 0.12 -0.19 0.02 2 6 0.06 0.01 -0.03 0.02 -0.03 -0.06 0.02 -0.05 0.04 3 1 -0.10 -0.01 0.07 0.07 -0.20 0.13 0.08 -0.05 0.00 4 1 0.10 -0.25 0.12 0.05 -0.07 0.16 0.03 -0.11 -0.02 5 6 -0.12 -0.02 0.02 -0.02 0.13 0.11 -0.03 0.19 -0.11 6 6 0.06 0.03 0.03 -0.02 0.00 -0.03 -0.06 -0.01 0.04 7 1 0.06 0.09 -0.05 0.39 -0.25 0.07 0.15 -0.03 -0.05 8 1 0.04 -0.07 -0.01 -0.12 0.17 0.01 0.27 -0.20 0.02 9 6 0.02 -0.02 -0.05 -0.03 0.03 0.10 -0.01 0.04 -0.04 10 1 -0.13 -0.01 0.06 0.37 -0.04 -0.12 0.18 -0.11 0.04 11 1 0.13 0.07 -0.02 -0.33 -0.06 0.06 0.19 -0.01 -0.04 12 6 -0.03 0.00 0.04 0.03 0.01 -0.11 0.04 -0.04 0.08 13 1 0.04 0.03 -0.01 -0.05 -0.01 0.07 -0.31 -0.31 -0.30 14 1 -0.02 0.07 0.07 -0.04 -0.22 -0.19 0.19 0.28 0.20 15 6 0.07 -0.02 0.00 0.02 -0.07 -0.03 0.01 -0.08 0.03 16 1 -0.11 0.05 0.03 -0.02 0.14 -0.22 -0.07 0.09 -0.08 17 1 -0.13 -0.07 0.13 -0.03 -0.02 0.23 -0.06 -0.03 0.32 18 1 0.02 0.12 -0.29 0.01 0.16 -0.05 0.00 0.16 0.05 19 8 -0.03 0.04 0.04 -0.02 -0.03 -0.02 0.00 -0.03 0.00 20 1 0.00 -0.55 -0.53 -0.02 -0.10 -0.08 -0.01 0.09 0.09 21 8 0.00 -0.01 -0.01 0.01 0.03 0.04 -0.03 -0.10 -0.01 22 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.12 -0.03 31 32 33 A A A Frequencies -- 1245.2570 1270.8986 1309.2941 Red. masses -- 2.8949 1.6582 1.8972 Frc consts -- 2.6449 1.5780 1.9162 IR Inten -- 2.9108 27.3084 19.4556 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.22 0.02 -0.04 -0.13 -0.02 -0.07 0.06 -0.02 2 6 0.01 -0.03 0.05 0.02 0.03 0.05 0.01 0.01 -0.01 3 1 0.08 -0.01 -0.03 -0.08 0.15 -0.07 -0.06 0.03 0.01 4 1 0.01 -0.09 -0.07 0.01 -0.08 -0.12 0.01 0.00 0.02 5 6 -0.04 0.15 -0.14 -0.05 -0.10 -0.14 -0.01 -0.07 0.04 6 6 -0.03 -0.06 0.08 0.02 0.06 0.08 -0.02 0.04 -0.02 7 1 0.06 0.02 -0.08 0.31 0.06 -0.09 0.22 -0.08 0.01 8 1 0.09 -0.20 0.04 -0.15 -0.13 0.00 0.22 -0.07 -0.01 9 6 0.04 0.06 -0.09 -0.05 -0.01 0.00 -0.07 0.04 0.03 10 1 -0.09 0.04 0.04 0.55 -0.31 0.00 0.35 -0.18 0.01 11 1 -0.03 0.22 -0.06 -0.38 0.19 0.04 0.20 -0.20 -0.02 12 6 -0.04 -0.04 0.01 0.03 0.01 -0.06 0.01 -0.07 0.02 13 1 0.48 0.29 0.12 -0.10 -0.06 -0.02 -0.20 -0.22 -0.15 14 1 -0.44 -0.09 -0.05 -0.10 -0.18 -0.14 0.43 0.46 0.24 15 6 0.02 -0.05 0.03 0.02 0.04 0.03 0.00 0.02 0.00 16 1 -0.09 0.03 0.02 -0.06 -0.07 0.18 0.03 0.00 -0.01 17 1 -0.07 -0.03 0.24 -0.10 -0.04 -0.04 0.02 0.00 -0.10 18 1 0.00 0.10 0.05 0.02 -0.11 -0.03 -0.01 -0.03 -0.06 19 8 0.01 -0.02 0.00 0.01 0.02 0.02 0.00 0.01 0.00 20 1 0.00 0.10 0.09 0.01 0.02 0.02 0.00 0.04 0.04 21 8 0.02 0.17 -0.04 0.00 -0.01 0.03 -0.02 0.14 -0.09 22 8 0.00 -0.18 0.07 0.00 0.02 -0.01 0.01 -0.11 0.06 34 35 36 A A A Frequencies -- 1348.9124 1355.0721 1384.1370 Red. masses -- 1.3536 1.2392 1.5547 Frc consts -- 1.4511 1.3406 1.7549 IR Inten -- 7.6027 4.9110 30.5778 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.01 -0.04 0.06 0.09 0.02 0.09 0.07 0.06 2 6 0.03 0.02 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 0.02 3 1 -0.11 0.01 0.06 0.00 -0.03 0.00 0.15 0.04 -0.14 4 1 0.03 -0.04 0.05 -0.01 0.09 0.10 -0.05 0.05 -0.11 5 6 -0.08 -0.06 0.05 0.07 0.02 0.08 0.15 0.00 -0.06 6 6 -0.05 0.03 -0.02 -0.01 0.01 0.03 -0.03 0.00 0.00 7 1 0.33 -0.17 0.01 -0.44 0.27 -0.06 0.21 -0.15 0.05 8 1 0.42 -0.13 -0.01 0.50 -0.27 0.02 -0.23 0.03 -0.01 9 6 -0.04 0.06 -0.02 -0.05 0.00 -0.06 -0.08 0.06 0.02 10 1 0.05 0.01 -0.02 0.32 -0.25 0.03 0.21 -0.05 -0.03 11 1 0.37 -0.11 -0.05 -0.09 0.18 -0.01 0.41 -0.21 -0.04 12 6 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 -0.03 0.00 13 1 0.38 0.22 0.04 -0.01 -0.03 -0.07 0.32 0.16 0.04 14 1 -0.25 -0.16 -0.07 -0.19 -0.15 -0.09 -0.07 0.00 0.01 15 6 0.01 0.01 0.01 -0.03 -0.01 0.00 -0.05 0.00 0.00 16 1 -0.01 0.06 -0.04 0.09 0.02 -0.10 0.13 -0.12 0.03 17 1 0.00 -0.03 -0.14 0.12 0.04 -0.06 0.12 0.08 0.09 18 1 -0.01 0.03 -0.15 -0.02 0.03 -0.01 -0.02 -0.04 0.09 19 8 0.02 -0.01 -0.02 -0.02 0.00 0.00 -0.04 0.02 0.03 20 1 0.01 0.25 0.24 -0.01 -0.14 -0.13 -0.01 -0.39 -0.37 21 8 0.01 -0.05 0.03 0.00 0.01 0.01 0.00 -0.02 0.01 22 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 37 38 39 A A A Frequencies -- 1394.9962 1408.9827 1423.0581 Red. masses -- 1.2976 1.3097 1.3630 Frc consts -- 1.4878 1.5319 1.6263 IR Inten -- 6.3804 20.2659 20.8780 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 -0.01 -0.21 0.34 0.09 0.20 -0.28 -0.05 2 6 -0.01 0.01 -0.01 0.04 -0.10 0.04 -0.05 0.08 -0.01 3 1 0.02 -0.05 0.05 -0.20 0.26 -0.27 0.29 -0.20 0.16 4 1 0.01 -0.04 0.05 -0.03 0.34 -0.15 0.01 -0.35 0.04 5 6 -0.01 0.01 0.02 0.00 0.03 -0.04 0.05 -0.02 -0.02 6 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.06 0.02 0.01 7 1 -0.11 0.07 -0.02 0.00 0.02 -0.02 0.22 -0.05 -0.07 8 1 0.07 -0.06 0.01 -0.08 0.04 0.01 0.11 0.00 0.03 9 6 0.03 0.01 0.01 0.01 0.00 0.01 0.05 -0.02 0.00 10 1 0.22 -0.06 -0.02 0.01 0.02 -0.02 -0.13 0.06 0.02 11 1 -0.31 0.11 0.02 -0.08 0.04 0.01 -0.19 0.06 0.01 12 6 -0.12 -0.05 -0.04 -0.02 -0.01 -0.01 -0.01 0.01 0.00 13 1 0.50 0.33 0.13 0.06 0.04 0.03 -0.06 -0.02 0.00 14 1 0.56 0.24 0.13 0.10 0.06 0.03 0.06 0.01 0.01 15 6 0.01 0.00 -0.02 -0.01 -0.04 0.10 -0.03 -0.01 0.09 16 1 -0.03 -0.02 0.03 0.10 0.28 -0.30 0.24 0.19 -0.29 17 1 -0.04 0.00 0.06 0.11 -0.08 -0.36 0.13 -0.04 -0.32 18 1 0.02 -0.03 0.07 -0.07 0.11 -0.33 -0.08 -0.02 -0.35 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 1 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 -0.08 -0.07 21 8 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1434.9543 1477.4622 1485.7645 Red. masses -- 1.4890 1.0818 1.0935 Frc consts -- 1.8064 1.3914 1.4222 IR Inten -- 0.4951 0.6514 8.0857 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.25 -0.07 -0.09 -0.12 -0.06 0.13 0.10 0.05 2 6 -0.01 0.04 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 3 1 0.10 -0.16 0.18 -0.16 -0.05 0.14 0.06 0.06 -0.11 4 1 0.01 -0.17 0.01 0.00 0.16 0.01 0.01 -0.09 0.07 5 6 -0.05 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 6 6 0.14 -0.05 -0.01 0.00 -0.05 0.02 -0.01 0.02 0.00 7 1 -0.42 0.16 0.04 0.07 0.24 -0.39 -0.02 -0.05 0.09 8 1 -0.40 0.16 -0.02 0.11 0.42 0.16 0.03 -0.12 -0.04 9 6 -0.11 0.03 0.01 0.00 0.04 -0.01 0.00 -0.01 0.00 10 1 0.28 -0.11 -0.08 -0.04 -0.17 0.30 0.00 0.01 -0.03 11 1 0.32 -0.09 0.00 -0.11 -0.31 -0.10 -0.02 0.05 0.01 12 6 0.02 -0.02 0.00 0.02 -0.01 -0.02 0.04 -0.03 -0.06 13 1 0.09 0.03 0.04 -0.01 0.02 0.20 -0.13 -0.01 0.65 14 1 -0.06 0.03 0.00 -0.12 0.15 0.02 -0.34 0.54 0.10 15 6 0.01 -0.02 0.05 -0.01 0.01 0.00 0.01 0.00 0.00 16 1 -0.06 0.19 -0.14 0.23 -0.12 -0.01 -0.11 0.08 -0.01 17 1 0.02 -0.07 -0.22 0.00 0.05 0.16 -0.06 -0.05 -0.08 18 1 -0.02 0.12 -0.15 -0.02 -0.15 -0.15 0.02 0.02 0.09 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.12 0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1488.7600 1492.5526 1495.9959 Red. masses -- 1.0601 1.0631 1.0829 Frc consts -- 1.3843 1.3954 1.4279 IR Inten -- 0.2981 1.1823 7.1253 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.23 0.13 0.32 -0.04 0.04 0.11 -0.15 -0.03 2 6 -0.03 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 -0.02 3 1 0.10 0.15 -0.26 -0.29 0.08 0.01 -0.27 -0.01 0.13 4 1 0.03 -0.19 0.24 0.03 0.13 0.42 0.02 0.17 0.24 5 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.02 6 6 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.03 0.05 -0.02 7 1 0.00 0.04 -0.05 0.05 0.04 -0.10 -0.11 -0.23 0.41 8 1 -0.01 0.07 0.02 -0.01 0.11 0.04 -0.20 -0.40 -0.17 9 6 0.00 0.04 -0.01 -0.02 -0.04 0.02 0.02 0.03 -0.02 10 1 -0.05 -0.16 0.31 0.07 0.18 -0.35 -0.06 -0.13 0.27 11 1 -0.09 -0.32 -0.10 0.21 0.31 0.11 -0.14 -0.25 -0.09 12 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.04 0.01 -0.14 0.00 -0.01 -0.02 0.00 0.01 0.02 14 1 0.04 -0.14 -0.03 0.01 0.01 0.01 -0.02 0.00 -0.01 15 6 0.03 0.01 0.01 0.00 0.03 0.01 -0.02 0.01 0.02 16 1 -0.17 0.22 -0.11 0.22 0.00 -0.10 0.25 -0.09 -0.03 17 1 -0.33 -0.18 -0.15 -0.24 -0.06 0.10 0.05 0.05 0.11 18 1 0.05 -0.18 0.17 0.00 -0.35 -0.10 -0.04 -0.11 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1508.8092 1518.9839 3040.2616 Red. masses -- 1.0812 1.0790 1.0370 Frc consts -- 1.4501 1.4668 5.6473 IR Inten -- 0.7324 13.1085 15.6550 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.24 0.05 0.35 0.21 0.13 -0.09 -0.10 0.42 2 6 -0.01 0.00 0.03 -0.02 -0.01 -0.01 -0.03 0.03 -0.01 3 1 0.37 0.03 -0.21 0.05 0.16 -0.25 -0.15 -0.34 -0.28 4 1 -0.01 -0.27 -0.31 0.04 -0.21 0.26 0.63 0.08 -0.07 5 6 -0.05 0.02 0.03 -0.06 -0.02 -0.01 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.11 -0.01 0.09 0.02 0.05 -0.08 0.01 0.02 0.02 8 1 -0.01 -0.08 -0.03 -0.03 0.11 0.03 0.00 0.01 -0.03 9 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.03 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 -0.01 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.03 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.02 16 1 0.41 -0.13 -0.08 0.10 -0.26 0.19 0.09 0.15 0.14 17 1 -0.17 0.01 0.26 0.46 0.22 0.12 0.08 -0.16 0.03 18 1 -0.02 -0.40 -0.25 -0.06 0.36 -0.22 -0.30 -0.01 0.03 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.08 0.08 0.00 0.09 0.08 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3045.0848 3054.9120 3063.9027 Red. masses -- 1.0391 1.0605 1.0606 Frc consts -- 5.6770 5.8314 5.8662 IR Inten -- 25.8108 2.6285 22.6996 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.05 0.19 -0.01 -0.02 0.06 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 -0.15 -0.12 -0.02 -0.05 -0.04 0.00 0.00 0.00 4 1 0.27 0.03 -0.03 0.11 0.01 -0.01 0.03 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.02 0.05 -0.04 0.01 0.02 -0.02 7 1 0.04 0.10 0.08 -0.15 -0.34 -0.27 -0.08 -0.19 -0.15 8 1 0.02 0.05 -0.19 -0.09 -0.19 0.69 -0.04 -0.10 0.34 9 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.05 -0.03 10 1 -0.02 -0.04 -0.03 0.10 0.19 0.14 -0.22 -0.42 -0.30 11 1 0.00 -0.02 0.10 0.01 0.08 -0.33 -0.02 -0.16 0.66 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.01 0.00 0.02 -0.04 0.01 -0.05 0.10 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.18 -0.32 -0.30 -0.05 -0.09 -0.08 0.01 0.01 0.01 17 1 -0.16 0.35 -0.08 -0.04 0.09 -0.02 -0.01 0.03 -0.01 18 1 0.62 0.03 -0.07 0.17 0.01 -0.02 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3080.2799 3097.2642 3110.6939 Red. masses -- 1.0595 1.0988 1.1004 Frc consts -- 5.9226 6.2105 6.2735 IR Inten -- 20.7267 0.7430 3.4661 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.04 0.06 -0.25 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.04 0.00 3 1 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.12 0.32 0.27 4 1 0.00 0.00 0.00 -0.03 0.00 0.01 0.47 0.05 -0.05 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 -0.01 -0.03 -0.06 0.00 0.00 -0.01 7 1 0.02 0.05 0.04 0.22 0.50 0.37 0.03 0.06 0.05 8 1 0.00 -0.01 0.03 -0.06 -0.12 0.38 0.00 -0.01 0.03 9 6 0.00 0.00 0.02 0.01 0.02 0.05 0.00 0.00 -0.01 10 1 -0.04 -0.08 -0.05 -0.19 -0.37 -0.25 0.03 0.06 0.04 11 1 0.01 0.05 -0.18 0.02 0.09 -0.32 0.00 -0.01 0.04 12 6 0.03 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.33 0.58 -0.10 0.08 -0.14 0.02 -0.01 0.01 0.00 14 1 -0.07 -0.22 0.65 0.01 0.04 -0.10 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.06 0.01 0.02 16 1 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 -0.17 -0.32 -0.31 17 1 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.07 0.19 -0.04 18 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.47 -0.02 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3115.2645 3118.7324 3134.2295 Red. masses -- 1.1015 1.1009 1.1028 Frc consts -- 6.2981 6.3088 6.3826 IR Inten -- 36.4051 38.6634 23.7251 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 -0.16 0.05 0.06 -0.26 -0.15 -0.19 0.72 2 6 -0.04 -0.03 0.00 -0.03 -0.02 0.01 0.01 -0.02 -0.09 3 1 0.11 0.28 0.23 0.05 0.14 0.12 0.18 0.44 0.34 4 1 0.38 0.04 -0.04 0.31 0.03 -0.03 -0.09 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 -0.01 -0.02 -0.04 0.00 0.00 -0.01 7 1 -0.10 -0.24 -0.18 0.12 0.28 0.21 0.03 0.07 0.05 8 1 0.03 0.07 -0.22 -0.03 -0.07 0.23 -0.01 -0.02 0.07 9 6 0.01 0.02 0.05 -0.01 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.17 -0.33 -0.22 0.16 0.32 0.21 0.02 0.04 0.03 11 1 0.01 0.09 -0.33 -0.01 -0.08 0.31 0.00 -0.01 0.05 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.06 -0.10 0.02 -0.06 0.10 -0.02 -0.02 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 15 6 -0.04 0.00 -0.01 -0.05 -0.01 -0.02 -0.01 0.01 0.00 16 1 0.09 0.18 0.17 0.13 0.26 0.25 -0.02 -0.03 -0.03 17 1 0.06 -0.16 0.03 0.05 -0.14 0.03 0.06 -0.14 0.03 18 1 0.31 0.01 -0.04 0.36 0.01 -0.05 0.05 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.2871 3145.4983 3889.8722 Red. masses -- 1.1018 1.1099 1.0663 Frc consts -- 6.4017 6.4703 9.5058 IR Inten -- 19.6101 15.2892 20.8518 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.03 0.12 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 0.01 0.03 0.02 0.01 0.02 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 11 1 0.00 0.01 -0.05 -0.01 -0.04 0.15 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 -0.02 0.07 -0.06 0.00 0.00 0.00 13 1 0.04 -0.07 0.01 0.34 -0.58 0.09 0.00 0.00 0.00 14 1 -0.01 -0.02 0.07 -0.08 -0.22 0.66 0.00 0.00 0.00 15 6 0.02 -0.09 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.19 0.33 0.33 -0.02 -0.03 -0.03 0.00 0.00 0.00 17 1 -0.32 0.74 -0.18 0.04 -0.08 0.02 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.14 -0.09 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 614.800722319.560862486.08412 X 0.99946 -0.02962 -0.01431 Y 0.02890 0.99840 -0.04855 Z 0.01572 0.04811 0.99872 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14088 0.03734 0.03484 Rotational constants (GHZ): 2.93549 0.77805 0.72594 Zero-point vibrational energy 500985.6 (Joules/Mol) 119.73844 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.53 118.16 132.97 173.70 261.31 (Kelvin) 338.32 377.23 379.47 397.11 505.80 514.91 598.75 646.05 687.16 752.82 800.47 1105.24 1126.06 1233.08 1317.58 1346.94 1387.20 1397.30 1463.61 1470.77 1564.13 1591.36 1674.12 1718.72 1741.67 1791.64 1828.54 1883.78 1940.78 1949.64 1991.46 2007.09 2027.21 2047.46 2064.58 2125.74 2137.68 2141.99 2147.45 2152.40 2170.84 2185.48 4374.25 4381.19 4395.33 4408.27 4431.83 4456.27 4475.59 4482.17 4487.15 4509.45 4518.17 4525.66 5596.65 Zero-point correction= 0.190815 (Hartree/Particle) Thermal correction to Energy= 0.201833 Thermal correction to Enthalpy= 0.202777 Thermal correction to Gibbs Free Energy= 0.153233 Sum of electronic and zero-point Energies= -461.855317 Sum of electronic and thermal Energies= -461.844299 Sum of electronic and thermal Enthalpies= -461.843355 Sum of electronic and thermal Free Energies= -461.892899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.652 39.597 104.274 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.651 Vibrational 124.874 33.635 32.675 Vibration 1 0.594 1.982 5.478 Vibration 2 0.600 1.961 3.839 Vibration 3 0.602 1.955 3.608 Vibration 4 0.609 1.932 3.089 Vibration 5 0.630 1.865 2.312 Vibration 6 0.655 1.787 1.839 Vibration 7 0.669 1.742 1.647 Vibration 8 0.670 1.739 1.637 Vibration 9 0.678 1.718 1.558 Vibration 10 0.728 1.572 1.159 Vibration 11 0.733 1.559 1.131 Vibration 12 0.779 1.435 0.905 Vibration 13 0.808 1.363 0.799 Vibration 14 0.834 1.300 0.717 Vibration 15 0.878 1.199 0.602 Vibration 16 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.329512D-70 -70.482129 -162.291099 Total V=0 0.193488D+18 17.286655 39.803994 Vib (Bot) 0.405052D-84 -84.392489 -194.320888 Vib (Bot) 1 0.577896D+01 0.761850 1.754224 Vib (Bot) 2 0.250682D+01 0.399124 0.919016 Vib (Bot) 3 0.222378D+01 0.347091 0.799207 Vib (Bot) 4 0.169239D+01 0.228499 0.526139 Vib (Bot) 5 0.110527D+01 0.043467 0.100087 Vib (Bot) 6 0.835706D+00 -0.077946 -0.179478 Vib (Bot) 7 0.740020D+00 -0.130757 -0.301079 Vib (Bot) 8 0.735070D+00 -0.133671 -0.307789 Vib (Bot) 9 0.698050D+00 -0.156113 -0.359464 Vib (Bot) 10 0.524286D+00 -0.280432 -0.645719 Vib (Bot) 11 0.512872D+00 -0.289991 -0.667728 Vib (Bot) 12 0.423176D+00 -0.373479 -0.859967 Vib (Bot) 13 0.382210D+00 -0.417698 -0.961785 Vib (Bot) 14 0.350897D+00 -0.454820 -1.047262 Vib (Bot) 15 0.307573D+00 -0.512052 -1.179044 Vib (Bot) 16 0.280349D+00 -0.552302 -1.271721 Vib (V=0) 0.237845D+04 3.376294 7.774205 Vib (V=0) 1 0.630055D+01 0.799378 1.840637 Vib (V=0) 2 0.305620D+01 0.485182 1.117172 Vib (V=0) 3 0.277929D+01 0.443934 1.022197 Vib (V=0) 4 0.226470D+01 0.355011 0.817443 Vib (V=0) 5 0.171310D+01 0.233783 0.538305 Vib (V=0) 6 0.147386D+01 0.168456 0.387885 Vib (V=0) 7 0.139310D+01 0.143983 0.331532 Vib (V=0) 8 0.138900D+01 0.142704 0.328587 Vib (V=0) 9 0.135865D+01 0.133107 0.306489 Vib (V=0) 10 0.122448D+01 0.087953 0.202519 Vib (V=0) 11 0.121627D+01 0.085029 0.195786 Vib (V=0) 12 0.115504D+01 0.062597 0.144135 Vib (V=0) 13 0.112935D+01 0.052830 0.121644 Vib (V=0) 14 0.111084D+01 0.045653 0.105119 Vib (V=0) 15 0.108703D+01 0.036240 0.083447 Vib (V=0) 16 0.107323D+01 0.030694 0.070675 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.674023D+06 5.828674 13.421019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001144 -0.000005065 0.000009712 2 6 -0.000009995 -0.000006774 -0.000008654 3 1 -0.000001886 -0.000001130 -0.000005635 4 1 0.000009814 0.000009511 -0.000002445 5 6 0.000039662 0.000062884 0.000065185 6 6 -0.000012378 -0.000013066 0.000004681 7 1 0.000001295 -0.000000716 -0.000006979 8 1 0.000007001 -0.000004630 0.000005190 9 6 0.000032509 0.000021715 -0.000015837 10 1 0.000003111 0.000000954 0.000008872 11 1 0.000001628 -0.000004163 -0.000007774 12 6 -0.000051448 -0.000028462 -0.000020530 13 1 -0.000003358 0.000010326 0.000004762 14 1 0.000010049 0.000002155 0.000008325 15 6 0.000001695 -0.000017530 -0.000024740 16 1 -0.000004802 -0.000001853 -0.000001303 17 1 -0.000009511 0.000015418 0.000007110 18 1 0.000004278 0.000000989 0.000005342 19 8 -0.000059552 -0.000030627 -0.000046573 20 1 0.000021764 -0.000011398 0.000004088 21 8 0.000028461 0.000079671 -0.000011813 22 8 -0.000009482 -0.000078208 0.000029014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079671 RMS 0.000024612 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081943 RMS 0.000012694 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 --- 0.00161 0.00203 0.00243 0.00274 0.00344 Eigenvalues --- 0.00403 0.00456 0.03340 0.03724 0.03827 Eigenvalues --- 0.03919 0.04332 0.04432 0.04489 0.04557 Eigenvalues --- 0.04584 0.04609 0.06078 0.06637 0.06985 Eigenvalues --- 0.07304 0.07827 0.09326 0.10266 0.12118 Eigenvalues --- 0.12290 0.12469 0.12778 0.13098 0.13889 Eigenvalues --- 0.14355 0.14483 0.16411 0.18043 0.19105 Eigenvalues --- 0.20659 0.22863 0.23304 0.25944 0.27742 Eigenvalues --- 0.28149 0.28940 0.30694 0.32420 0.33314 Eigenvalues --- 0.33515 0.33624 0.33680 0.33722 0.34062 Eigenvalues --- 0.34175 0.34231 0.34331 0.34561 0.34873 Eigenvalues --- 0.34899 0.36033 0.36969 0.53939 0.54460 Angle between quadratic step and forces= 78.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072017 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 -0.00001 0.00000 -0.00004 -0.00004 2.05897 R2 2.06074 0.00000 0.00000 0.00000 0.00000 2.06073 R3 2.06412 -0.00001 0.00000 -0.00005 -0.00005 2.06407 R4 2.88472 0.00000 0.00000 0.00000 0.00000 2.88472 R5 2.89105 0.00001 0.00000 -0.00002 -0.00002 2.89102 R6 2.88684 -0.00001 0.00000 -0.00011 -0.00011 2.88673 R7 2.70163 0.00007 0.00000 0.00026 0.00026 2.70189 R8 2.06204 0.00000 0.00000 -0.00001 -0.00001 2.06203 R9 2.06456 -0.00001 0.00000 -0.00001 -0.00001 2.06455 R10 2.87921 0.00000 0.00000 -0.00004 -0.00004 2.87917 R11 2.06260 -0.00001 0.00000 -0.00001 -0.00001 2.06259 R12 2.06261 -0.00001 0.00000 -0.00001 -0.00001 2.06260 R13 2.86219 -0.00003 0.00000 -0.00012 -0.00012 2.86206 R14 2.05838 -0.00001 0.00000 -0.00003 -0.00003 2.05834 R15 2.05805 -0.00001 0.00000 -0.00001 -0.00001 2.05803 R16 2.73692 0.00002 0.00000 0.00015 0.00015 2.73707 R17 2.06094 0.00000 0.00000 -0.00001 -0.00001 2.06093 R18 2.05737 -0.00001 0.00000 -0.00004 -0.00004 2.05733 R19 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R20 1.81026 -0.00002 0.00000 -0.00004 -0.00004 1.81023 R21 2.46104 -0.00008 0.00000 -0.00016 -0.00016 2.46087 A1 1.89643 0.00000 0.00000 -0.00001 -0.00001 1.89642 A2 1.89213 0.00000 0.00000 -0.00002 -0.00002 1.89211 A3 1.92501 -0.00001 0.00000 -0.00012 -0.00012 1.92490 A4 1.88253 -0.00001 0.00000 0.00003 0.00003 1.88256 A5 1.93727 0.00000 0.00000 0.00005 0.00005 1.93733 A6 1.92919 0.00001 0.00000 0.00007 0.00007 1.92926 A7 1.90982 -0.00001 0.00000 -0.00001 -0.00001 1.90980 A8 1.92305 0.00000 0.00000 0.00007 0.00007 1.92312 A9 1.91264 -0.00001 0.00000 -0.00017 -0.00017 1.91247 A10 1.95758 0.00000 0.00000 0.00012 0.00012 1.95770 A11 1.84333 0.00001 0.00000 -0.00001 -0.00001 1.84332 A12 1.91564 0.00000 0.00000 -0.00002 -0.00002 1.91563 A13 1.89353 -0.00001 0.00000 -0.00003 -0.00003 1.89351 A14 1.87881 0.00000 0.00000 0.00001 0.00001 1.87882 A15 1.99992 0.00002 0.00000 0.00013 0.00013 2.00005 A16 1.86059 0.00000 0.00000 -0.00008 -0.00008 1.86051 A17 1.92272 -0.00001 0.00000 0.00004 0.00004 1.92276 A18 1.90281 -0.00001 0.00000 -0.00009 -0.00009 1.90271 A19 1.90785 0.00000 0.00000 -0.00004 -0.00004 1.90781 A20 1.93761 0.00000 0.00000 0.00005 0.00005 1.93766 A21 1.98158 0.00001 0.00000 0.00019 0.00019 1.98177 A22 1.86669 0.00000 0.00000 -0.00012 -0.00012 1.86657 A23 1.87358 0.00000 0.00000 -0.00001 -0.00001 1.87357 A24 1.89203 -0.00001 0.00000 -0.00010 -0.00010 1.89193 A25 1.94100 0.00000 0.00000 -0.00003 -0.00003 1.94097 A26 1.96344 0.00001 0.00000 0.00017 0.00017 1.96360 A27 1.94236 0.00000 0.00000 0.00009 0.00009 1.94245 A28 1.92147 0.00000 0.00000 0.00002 0.00002 1.92149 A29 1.81901 -0.00001 0.00000 -0.00017 -0.00017 1.81884 A30 1.86997 -0.00001 0.00000 -0.00010 -0.00010 1.86987 A31 1.93671 0.00000 0.00000 -0.00004 -0.00004 1.93667 A32 1.93736 0.00002 0.00000 0.00018 0.00018 1.93754 A33 1.92430 0.00001 0.00000 0.00004 0.00004 1.92434 A34 1.89778 -0.00001 0.00000 -0.00007 -0.00007 1.89772 A35 1.88189 0.00000 0.00000 -0.00012 -0.00012 1.88177 A36 1.88409 -0.00001 0.00000 -0.00001 -0.00001 1.88408 A37 1.89625 0.00001 0.00000 0.00002 0.00002 1.89626 A38 1.96159 -0.00003 0.00000 -0.00009 -0.00009 1.96150 D1 1.00514 0.00000 0.00000 0.00012 0.00012 1.00525 D2 -3.11797 0.00000 0.00000 0.00031 0.00031 -3.11766 D3 -1.00840 0.00000 0.00000 0.00022 0.00022 -1.00818 D4 -1.09769 0.00000 0.00000 0.00017 0.00017 -1.09752 D5 1.06239 0.00001 0.00000 0.00036 0.00036 1.06276 D6 -3.11123 0.00000 0.00000 0.00028 0.00028 -3.11095 D7 3.09735 0.00000 0.00000 0.00006 0.00006 3.09740 D8 -1.02576 0.00000 0.00000 0.00025 0.00025 -1.02551 D9 1.08381 0.00000 0.00000 0.00016 0.00016 1.08397 D10 1.02776 0.00000 0.00000 -0.00026 -0.00026 1.02749 D11 -0.97933 0.00000 0.00000 -0.00017 -0.00017 -0.97950 D12 -3.09899 0.00001 0.00000 -0.00015 -0.00015 -3.09913 D13 -1.11187 0.00000 0.00000 -0.00043 -0.00043 -1.11229 D14 -3.11896 0.00000 0.00000 -0.00033 -0.00033 -3.11928 D15 1.04458 0.00000 0.00000 -0.00031 -0.00031 1.04427 D16 3.08517 0.00000 0.00000 -0.00047 -0.00047 3.08470 D17 1.07808 0.00000 0.00000 -0.00037 -0.00037 1.07771 D18 -1.04157 0.00000 0.00000 -0.00035 -0.00035 -1.04192 D19 -1.13211 0.00000 0.00000 0.00025 0.00025 -1.13186 D20 3.03864 0.00000 0.00000 0.00024 0.00024 3.03888 D21 0.95168 0.00000 0.00000 0.00010 0.00010 0.95179 D22 1.00000 0.00000 0.00000 0.00037 0.00037 1.00037 D23 -1.11244 0.00000 0.00000 0.00035 0.00035 -1.11208 D24 3.08379 0.00000 0.00000 0.00022 0.00022 3.08401 D25 3.04331 0.00001 0.00000 0.00043 0.00043 3.04374 D26 0.93088 0.00001 0.00000 0.00041 0.00041 0.93129 D27 -1.15608 0.00000 0.00000 0.00028 0.00028 -1.15580 D28 -1.06762 -0.00001 0.00000 -0.00365 -0.00365 -1.07127 D29 -3.12314 0.00000 0.00000 -0.00355 -0.00355 -3.12669 D30 1.04642 -0.00001 0.00000 -0.00368 -0.00368 1.04274 D31 0.91665 0.00000 0.00000 0.00016 0.00016 0.91681 D32 -1.13849 0.00000 0.00000 0.00029 0.00029 -1.13820 D33 3.00788 0.00000 0.00000 0.00024 0.00024 3.00813 D34 3.05739 0.00000 0.00000 0.00025 0.00025 3.05764 D35 1.00225 0.00001 0.00000 0.00038 0.00038 1.00263 D36 -1.13456 0.00001 0.00000 0.00033 0.00033 -1.13423 D37 -1.18980 -0.00001 0.00000 0.00012 0.00012 -1.18968 D38 3.03824 0.00000 0.00000 0.00025 0.00025 3.03850 D39 0.90143 0.00000 0.00000 0.00020 0.00020 0.90163 D40 -3.07980 0.00000 0.00000 0.00058 0.00058 -3.07923 D41 -0.91513 0.00000 0.00000 0.00070 0.00070 -0.91443 D42 1.18360 0.00000 0.00000 0.00075 0.00075 1.18435 D43 -0.96920 0.00000 0.00000 0.00064 0.00064 -0.96856 D44 1.19547 0.00001 0.00000 0.00076 0.00076 1.19624 D45 -2.98898 0.00001 0.00000 0.00081 0.00081 -2.98817 D46 1.04156 -0.00001 0.00000 0.00045 0.00045 1.04201 D47 -3.07695 0.00000 0.00000 0.00057 0.00057 -3.07637 D48 -0.97822 0.00000 0.00000 0.00062 0.00062 -0.97760 D49 -1.61230 0.00000 0.00000 0.00132 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 6 days 9 hours 58 minutes 57.6 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 05:37:49 2018.