Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496727/Gau-106415.inp" -scrdir="/scratch/9496727/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 106422. 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-r014-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; ---- M014 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.55669 -0.43508 1.96254 6 2.58676 0.38553 1.23921 1 2.27491 1.30689 1.74313 1 3.62633 0.51897 0.91568 6 1.67968 0.07425 0.03916 6 0.2377 -0.16435 0.52634 1 -0.11747 0.74805 1.01897 1 0.27776 -0.9465 1.29582 6 -0.75353 -0.59081 -0.56486 1 -0.35382 -1.46074 -1.09832 1 -0.8983 0.20293 -1.30559 6 -2.12106 -0.97594 -0.02018 1 -2.79795 -1.31549 -0.80838 1 -2.05878 -1.72935 0.77119 6 1.76841 1.19902 -1.00456 1 1.3964 2.14568 -0.59776 1 1.19089 0.95533 -1.90005 1 2.81069 1.35601 -1.30835 8 2.0874 -1.17668 -0.5583 1 2.99428 -1.08709 -0.88081 8 -2.78076 0.15229 0.64705 8 -3.21781 1.04617 -0.22609 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) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0969 estimate D2E/DX2 ! ! R4 R(2,5) 1.5362 estimate D2E/DX2 ! ! R5 R(5,6) 1.5406 estimate D2E/DX2 ! ! R6 R(5,15) 1.537 estimate D2E/DX2 ! ! R7 R(5,19) 1.445 estimate D2E/DX2 ! ! R8 R(6,7) 1.096 estimate D2E/DX2 ! ! R9 R(6,8) 1.0979 estimate D2E/DX2 ! ! R10 R(6,9) 1.5346 estimate D2E/DX2 ! ! R11 R(9,10) 1.096 estimate D2E/DX2 ! ! R12 R(9,11) 1.0953 estimate D2E/DX2 ! ! R13 R(9,12) 1.5216 estimate D2E/DX2 ! ! R14 R(12,13) 1.093 estimate D2E/DX2 ! ! R15 R(12,14) 1.0944 estimate D2E/DX2 ! ! R16 R(12,21) 1.4674 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) 1.0969 estimate D2E/DX2 ! ! R20 R(19,20) 0.9667 estimate D2E/DX2 ! ! R21 R(21,22) 1.3238 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5917 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1934 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3769 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.6464 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2037 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7234 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6952 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3719 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.3786 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4636 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.1155 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.6616 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.4515 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3248 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.0068 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8489 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9759 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9011 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.3368 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.3988 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.3479 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.1124 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.5253 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.8622 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.1524 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.4544 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.8525 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.0489 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.7573 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.0666 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1381 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2642 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3429 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5094 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5682 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8814 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8092 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.573 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.9606 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.5788 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.843 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.63 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.8305 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.4336 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.7383 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.8011 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.9347 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 60.8424 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -54.2549 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -175.5828 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -62.3947 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -177.4921 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 61.18 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.3422 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.2448 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -58.0831 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.4941 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.4622 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.7474 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.3637 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.6799 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.6052 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.9393 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.8957 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.8192 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.0104 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -179.7249 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 59.157 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 53.1935 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -64.9993 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 173.1319 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 175.9554 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 57.7626 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -64.1063 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -67.2727 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 174.5344 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 52.6656 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -177.6361 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -52.9718 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 62.452 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -56.6709 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 67.9934 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -176.5828 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 58.5407 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -176.795 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -61.3712 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 73.3602 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -49.6668 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -165.6066 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 2.556692 -0.435080 1.962535 2 6 0 2.586756 0.385525 1.239208 3 1 0 2.274908 1.306892 1.743128 4 1 0 3.626329 0.518971 0.915679 5 6 0 1.679683 0.074247 0.039156 6 6 0 0.237696 -0.164348 0.526339 7 1 0 -0.117465 0.748047 1.018966 8 1 0 0.277762 -0.946502 1.295820 9 6 0 -0.753525 -0.590814 -0.564862 10 1 0 -0.353817 -1.460740 -1.098324 11 1 0 -0.898296 0.202931 -1.305594 12 6 0 -2.121058 -0.975944 -0.020175 13 1 0 -2.797954 -1.315490 -0.808380 14 1 0 -2.058776 -1.729348 0.771191 15 6 0 1.768409 1.199022 -1.004563 16 1 0 1.396399 2.145680 -0.597756 17 1 0 1.190887 0.955334 -1.900049 18 1 0 2.810687 1.356005 -1.308346 19 8 0 2.087399 -1.176680 -0.558296 20 1 0 2.994278 -1.087093 -0.880808 21 8 0 -2.780762 0.152292 0.647051 22 8 0 -3.217811 1.046172 -0.226090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094303 0.000000 3 H 1.778204 1.095492 0.000000 4 H 1.774893 1.096901 1.769698 0.000000 5 C 2.174384 1.536164 2.185687 2.180712 0.000000 6 C 2.741112 2.515676 2.792016 3.478699 1.540650 7 H 3.072658 2.737287 2.561282 3.752218 2.154942 8 H 2.428906 2.666262 3.044086 3.674918 2.141615 9 C 4.167676 3.919870 4.254352 4.754655 2.593770 10 H 4.346481 4.185656 4.758554 4.880269 2.790191 11 H 4.798403 4.319137 4.536812 5.050363 2.910479 12 C 5.109307 5.059956 5.257860 6.011909 3.943609 13 H 6.093056 6.006760 6.254679 6.899930 4.764338 14 H 4.939329 5.125690 5.379984 6.115246 4.214844 15 C 3.477837 2.523089 2.796066 2.757112 1.536991 16 H 3.815979 2.808831 2.637249 3.147897 2.185576 17 H 4.326457 3.482537 3.817255 3.748348 2.185349 18 H 3.737802 2.735326 3.098542 2.512406 2.176657 19 O 2.669231 2.433282 3.391142 2.723259 1.444991 20 H 2.949780 2.613263 3.624044 2.491244 1.980708 21 O 5.528464 5.405118 5.300404 6.423195 4.502355 22 O 6.350517 6.023002 5.840869 6.958723 5.000044 6 7 8 9 10 6 C 0.000000 7 H 1.096032 0.000000 8 H 1.097940 1.761916 0.000000 9 C 1.534637 2.169247 2.156897 0.000000 10 H 2.161030 3.068798 2.528885 1.095956 0.000000 11 H 2.186630 2.512056 3.077607 1.095296 1.762731 12 C 2.553642 2.840131 2.736247 1.521564 2.126164 13 H 3.510238 3.844789 3.744842 2.182692 2.465557 14 H 2.789796 3.157145 2.519423 2.187459 2.544430 15 C 2.558422 2.802600 3.480957 3.123620 3.403964 16 H 2.818228 2.618960 3.794545 3.480180 4.039813 17 H 2.837185 3.205527 3.829407 2.820290 2.977631 18 H 3.506825 3.789468 4.301038 4.128738 4.241727 19 O 2.371213 3.324719 2.601060 2.900712 2.516318 20 H 3.229592 4.081645 3.483810 3.793698 3.375895 21 O 3.037420 2.754341 3.314034 2.476011 3.396803 22 O 3.737919 3.354279 4.301859 2.977784 3.904851 11 12 13 14 15 11 H 0.000000 12 C 2.130069 0.000000 13 H 2.482242 1.093045 0.000000 14 H 3.064874 1.094421 1.792403 0.000000 15 C 2.862540 4.563710 5.216601 5.135757 0.000000 16 H 3.088840 4.738211 5.442119 5.369180 1.095466 17 H 2.298733 4.269981 4.717969 4.990326 1.093074 18 H 3.884088 5.605308 6.232472 6.128258 1.096937 19 O 3.372856 4.247467 4.893719 4.389048 2.438210 20 H 4.122710 5.188420 5.797186 5.354899 2.596997 21 O 2.712760 1.467418 2.067114 2.019219 4.951609 22 O 2.693795 2.309593 2.468358 3.168824 5.048938 16 17 18 19 20 16 H 0.000000 17 H 1.776267 0.000000 18 H 1.768823 1.770424 0.000000 19 O 3.393687 2.673858 2.738652 0.000000 20 H 3.617203 2.909051 2.487011 0.966680 0.000000 21 O 4.792892 4.786083 6.044568 5.188258 6.100944 22 O 4.757939 4.716673 6.132704 5.761656 6.600722 21 22 21 O 0.000000 22 O 1.323786 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 2.556692 -0.435080 1.962535 2 6 0 2.586756 0.385525 1.239208 3 1 0 2.274908 1.306892 1.743128 4 1 0 3.626329 0.518971 0.915679 5 6 0 1.679683 0.074247 0.039156 6 6 0 0.237696 -0.164348 0.526339 7 1 0 -0.117465 0.748047 1.018966 8 1 0 0.277762 -0.946502 1.295820 9 6 0 -0.753525 -0.590814 -0.564862 10 1 0 -0.353817 -1.460740 -1.098324 11 1 0 -0.898296 0.202931 -1.305594 12 6 0 -2.121058 -0.975944 -0.020175 13 1 0 -2.797954 -1.315490 -0.808380 14 1 0 -2.058776 -1.729348 0.771191 15 6 0 1.768409 1.199022 -1.004563 16 1 0 1.396399 2.145680 -0.597756 17 1 0 1.190887 0.955334 -1.900049 18 1 0 2.810687 1.356005 -1.308346 19 8 0 2.087399 -1.176680 -0.558296 20 1 0 2.994278 -1.087093 -0.880808 21 8 0 -2.780762 0.152292 0.647051 22 8 0 -3.217811 1.046172 -0.226090 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0590294 0.7201852 0.6977423 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 483.5218482885 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 = 483.5074811240 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-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) = -462.045477828 A.U. after 19 cycles NFock= 19 Conv=0.48D-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 -- -19.36935 -19.32154 -19.25538 -10.35533 -10.35164 Alpha occ. eigenvalues -- -10.29457 -10.28994 -10.28221 -10.28190 -1.28881 Alpha occ. eigenvalues -- -1.12607 -0.98279 -0.90843 -0.86127 -0.79608 Alpha occ. eigenvalues -- -0.78390 -0.70746 -0.66695 -0.60958 -0.60111 Alpha occ. eigenvalues -- -0.58812 -0.57961 -0.55180 -0.53306 -0.51919 Alpha occ. eigenvalues -- -0.50427 -0.49573 -0.48724 -0.46644 -0.45074 Alpha occ. eigenvalues -- -0.44194 -0.43668 -0.42219 -0.40500 -0.36940 Alpha occ. eigenvalues -- -0.36515 -0.36342 Alpha virt. eigenvalues -- 0.02629 0.03466 0.03624 0.04291 0.05097 Alpha virt. eigenvalues -- 0.05246 0.05777 0.06213 0.06287 0.07242 Alpha virt. eigenvalues -- 0.07848 0.08285 0.09627 0.09929 0.10659 Alpha virt. eigenvalues -- 0.10823 0.11298 0.11589 0.12126 0.12691 Alpha virt. eigenvalues -- 0.12935 0.13164 0.13686 0.13776 0.14223 Alpha virt. eigenvalues -- 0.14820 0.15189 0.15666 0.16193 0.16396 Alpha virt. eigenvalues -- 0.16777 0.17553 0.17770 0.18655 0.18866 Alpha virt. eigenvalues -- 0.19937 0.20050 0.20551 0.21083 0.21819 Alpha virt. eigenvalues -- 0.22209 0.22548 0.23231 0.23369 0.23961 Alpha virt. eigenvalues -- 0.24319 0.24442 0.24828 0.25387 0.25860 Alpha virt. eigenvalues -- 0.26217 0.26787 0.27150 0.27620 0.28524 Alpha virt. eigenvalues -- 0.28631 0.29559 0.29775 0.29994 0.30689 Alpha virt. eigenvalues -- 0.31225 0.31853 0.32413 0.32543 0.33267 Alpha virt. eigenvalues -- 0.34226 0.34416 0.34979 0.35476 0.35851 Alpha virt. eigenvalues -- 0.36167 0.36656 0.36895 0.37006 0.37701 Alpha virt. eigenvalues -- 0.38130 0.38765 0.38860 0.39236 0.39411 Alpha virt. eigenvalues -- 0.39751 0.40343 0.40858 0.41068 0.41645 Alpha virt. eigenvalues -- 0.42165 0.42446 0.42617 0.43380 0.44373 Alpha virt. eigenvalues -- 0.44426 0.44974 0.45307 0.45623 0.46026 Alpha virt. eigenvalues -- 0.46283 0.46900 0.47399 0.47863 0.48265 Alpha virt. eigenvalues -- 0.48625 0.49224 0.49620 0.50250 0.51076 Alpha virt. eigenvalues -- 0.51224 0.52216 0.52605 0.53034 0.53612 Alpha virt. eigenvalues -- 0.53920 0.54124 0.54954 0.55537 0.56404 Alpha virt. eigenvalues -- 0.56617 0.57029 0.57423 0.58020 0.59033 Alpha virt. eigenvalues -- 0.59332 0.59624 0.60600 0.60948 0.61243 Alpha virt. eigenvalues -- 0.61827 0.62472 0.62616 0.63488 0.64639 Alpha virt. eigenvalues -- 0.64810 0.66643 0.66906 0.67638 0.68318 Alpha virt. eigenvalues -- 0.68956 0.69617 0.69723 0.71463 0.72065 Alpha virt. eigenvalues -- 0.72600 0.73254 0.73733 0.74548 0.74727 Alpha virt. eigenvalues -- 0.75319 0.76222 0.76509 0.77089 0.77515 Alpha virt. eigenvalues -- 0.77942 0.78904 0.79185 0.79915 0.80677 Alpha virt. eigenvalues -- 0.81094 0.81398 0.81698 0.82905 0.83484 Alpha virt. eigenvalues -- 0.84030 0.84954 0.85015 0.85887 0.86261 Alpha virt. eigenvalues -- 0.86667 0.87080 0.87754 0.88711 0.88957 Alpha virt. eigenvalues -- 0.89748 0.89939 0.90523 0.91180 0.91319 Alpha virt. eigenvalues -- 0.92109 0.93065 0.93265 0.94413 0.95003 Alpha virt. eigenvalues -- 0.95594 0.95628 0.95916 0.96726 0.96983 Alpha virt. eigenvalues -- 0.97881 0.98242 0.99250 0.99830 1.00724 Alpha virt. eigenvalues -- 1.01498 1.02021 1.02886 1.03501 1.03864 Alpha virt. eigenvalues -- 1.04279 1.04652 1.05124 1.05587 1.06564 Alpha virt. eigenvalues -- 1.06837 1.07643 1.08840 1.09772 1.09831 Alpha virt. eigenvalues -- 1.10180 1.10976 1.11420 1.11610 1.12538 Alpha virt. eigenvalues -- 1.13048 1.13453 1.14667 1.15088 1.15734 Alpha virt. eigenvalues -- 1.16810 1.17611 1.17942 1.18915 1.19082 Alpha virt. eigenvalues -- 1.20235 1.20441 1.21483 1.22017 1.22496 Alpha virt. eigenvalues -- 1.23035 1.23632 1.24559 1.24992 1.25863 Alpha virt. eigenvalues -- 1.27521 1.28213 1.28519 1.29623 1.30735 Alpha virt. eigenvalues -- 1.31190 1.31695 1.32707 1.33932 1.34720 Alpha virt. eigenvalues -- 1.35697 1.35807 1.36546 1.37126 1.38253 Alpha virt. eigenvalues -- 1.38544 1.39052 1.40236 1.40867 1.42028 Alpha virt. eigenvalues -- 1.42935 1.43259 1.44310 1.45250 1.46101 Alpha virt. eigenvalues -- 1.46599 1.47942 1.48306 1.48834 1.49491 Alpha virt. eigenvalues -- 1.50142 1.50587 1.50909 1.51933 1.52337 Alpha virt. eigenvalues -- 1.53565 1.54177 1.54274 1.55119 1.55767 Alpha virt. eigenvalues -- 1.56536 1.56874 1.58088 1.58443 1.58814 Alpha virt. eigenvalues -- 1.59636 1.60337 1.60603 1.61072 1.61953 Alpha virt. eigenvalues -- 1.62886 1.62961 1.64370 1.64630 1.65040 Alpha virt. eigenvalues -- 1.65916 1.66106 1.66973 1.67608 1.68434 Alpha virt. eigenvalues -- 1.68961 1.69641 1.70023 1.70654 1.71261 Alpha virt. eigenvalues -- 1.72160 1.74229 1.74348 1.75383 1.75970 Alpha virt. eigenvalues -- 1.76908 1.76954 1.77691 1.78395 1.78709 Alpha virt. eigenvalues -- 1.79222 1.80469 1.80726 1.82676 1.83657 Alpha virt. eigenvalues -- 1.84989 1.85404 1.85807 1.86444 1.87305 Alpha virt. eigenvalues -- 1.88657 1.88860 1.90328 1.90774 1.91703 Alpha virt. eigenvalues -- 1.92638 1.93209 1.94571 1.95723 1.96583 Alpha virt. eigenvalues -- 1.97078 1.97294 1.99642 1.99997 2.00425 Alpha virt. eigenvalues -- 2.01133 2.02438 2.02954 2.04015 2.04603 Alpha virt. eigenvalues -- 2.04880 2.06525 2.07459 2.09295 2.09722 Alpha virt. eigenvalues -- 2.10566 2.10952 2.11699 2.12199 2.13642 Alpha virt. eigenvalues -- 2.14800 2.15539 2.16341 2.17449 2.18562 Alpha virt. eigenvalues -- 2.19204 2.19411 2.20594 2.21116 2.22203 Alpha virt. eigenvalues -- 2.23158 2.23643 2.25347 2.27385 2.27825 Alpha virt. eigenvalues -- 2.29085 2.30170 2.30302 2.31311 2.33519 Alpha virt. eigenvalues -- 2.33930 2.35986 2.36938 2.37972 2.38919 Alpha virt. eigenvalues -- 2.40839 2.41593 2.42614 2.44169 2.44975 Alpha virt. eigenvalues -- 2.46300 2.48350 2.48744 2.50371 2.51970 Alpha virt. eigenvalues -- 2.52576 2.53479 2.56486 2.57271 2.57737 Alpha virt. eigenvalues -- 2.59314 2.61977 2.63871 2.66666 2.67867 Alpha virt. eigenvalues -- 2.69451 2.72393 2.73498 2.75698 2.76757 Alpha virt. eigenvalues -- 2.77990 2.79505 2.83491 2.85408 2.87923 Alpha virt. eigenvalues -- 2.88344 2.91795 2.93752 2.94407 2.96163 Alpha virt. eigenvalues -- 2.98042 2.98929 3.00613 3.02356 3.05012 Alpha virt. eigenvalues -- 3.05978 3.09329 3.10438 3.12448 3.17566 Alpha virt. eigenvalues -- 3.21055 3.23017 3.23571 3.26709 3.29202 Alpha virt. eigenvalues -- 3.29837 3.32143 3.33026 3.34526 3.34934 Alpha virt. eigenvalues -- 3.36984 3.37515 3.40146 3.41313 3.42812 Alpha virt. eigenvalues -- 3.43369 3.44090 3.45257 3.45811 3.46919 Alpha virt. eigenvalues -- 3.49293 3.49346 3.50183 3.51141 3.52703 Alpha virt. eigenvalues -- 3.53685 3.53779 3.56378 3.57085 3.57908 Alpha virt. eigenvalues -- 3.59229 3.59436 3.60171 3.62663 3.63036 Alpha virt. eigenvalues -- 3.64636 3.65187 3.66923 3.68277 3.68775 Alpha virt. eigenvalues -- 3.69139 3.70565 3.71409 3.72392 3.72774 Alpha virt. eigenvalues -- 3.73547 3.74913 3.76496 3.77442 3.78234 Alpha virt. eigenvalues -- 3.80105 3.80805 3.81210 3.81739 3.82800 Alpha virt. eigenvalues -- 3.83783 3.85429 3.86748 3.87851 3.89460 Alpha virt. eigenvalues -- 3.90588 3.92510 3.93653 3.95095 3.95701 Alpha virt. eigenvalues -- 3.96066 3.97613 3.99042 3.99535 4.02306 Alpha virt. eigenvalues -- 4.02501 4.04130 4.04999 4.05799 4.06038 Alpha virt. eigenvalues -- 4.07595 4.08195 4.10444 4.10855 4.12219 Alpha virt. eigenvalues -- 4.12843 4.13715 4.14555 4.15982 4.17475 Alpha virt. eigenvalues -- 4.19421 4.21113 4.21843 4.23770 4.25135 Alpha virt. eigenvalues -- 4.25740 4.27204 4.27993 4.31195 4.31446 Alpha virt. eigenvalues -- 4.32795 4.34997 4.37299 4.37687 4.39553 Alpha virt. eigenvalues -- 4.41283 4.42642 4.43216 4.44638 4.44849 Alpha virt. eigenvalues -- 4.46341 4.47864 4.49160 4.50831 4.52845 Alpha virt. eigenvalues -- 4.54486 4.55378 4.55968 4.57032 4.57953 Alpha virt. eigenvalues -- 4.60107 4.61315 4.62669 4.64312 4.64666 Alpha virt. eigenvalues -- 4.65491 4.66929 4.68796 4.70063 4.71311 Alpha virt. eigenvalues -- 4.71691 4.73951 4.76096 4.76905 4.78277 Alpha virt. eigenvalues -- 4.79684 4.80767 4.83021 4.84829 4.85894 Alpha virt. eigenvalues -- 4.86561 4.88320 4.89829 4.90587 4.92350 Alpha virt. eigenvalues -- 4.96678 4.97380 4.99288 5.01924 5.02094 Alpha virt. eigenvalues -- 5.03207 5.06190 5.07406 5.08281 5.09279 Alpha virt. eigenvalues -- 5.09605 5.11180 5.12900 5.14002 5.14451 Alpha virt. eigenvalues -- 5.15787 5.17057 5.19527 5.22160 5.23209 Alpha virt. eigenvalues -- 5.23424 5.23765 5.24706 5.25500 5.27509 Alpha virt. eigenvalues -- 5.29432 5.30398 5.31799 5.34871 5.36254 Alpha virt. eigenvalues -- 5.36987 5.38747 5.39239 5.42820 5.43525 Alpha virt. eigenvalues -- 5.45096 5.48340 5.50168 5.51585 5.52829 Alpha virt. eigenvalues -- 5.53331 5.57614 5.58974 5.60729 5.62455 Alpha virt. eigenvalues -- 5.65861 5.66710 5.67045 5.70045 5.76319 Alpha virt. eigenvalues -- 5.78604 5.80699 5.84090 5.85836 5.88102 Alpha virt. eigenvalues -- 5.89284 5.90686 5.91828 5.94590 5.96180 Alpha virt. eigenvalues -- 5.98581 5.99834 6.01877 6.04971 6.06569 Alpha virt. eigenvalues -- 6.10046 6.15166 6.16396 6.20493 6.24257 Alpha virt. eigenvalues -- 6.25081 6.33032 6.39655 6.41031 6.46834 Alpha virt. eigenvalues -- 6.47865 6.52860 6.54757 6.57787 6.59734 Alpha virt. eigenvalues -- 6.62443 6.64360 6.65737 6.66413 6.66648 Alpha virt. eigenvalues -- 6.69745 6.73890 6.74765 6.75569 6.77264 Alpha virt. eigenvalues -- 6.77861 6.85824 6.90895 6.95529 7.02895 Alpha virt. eigenvalues -- 7.07818 7.08359 7.12491 7.15102 7.18411 Alpha virt. eigenvalues -- 7.21328 7.26877 7.30679 7.35847 7.40554 Alpha virt. eigenvalues -- 7.52931 7.64272 7.73798 7.87270 7.94419 Alpha virt. eigenvalues -- 8.22200 8.29401 13.04066 14.55614 16.42220 Alpha virt. eigenvalues -- 17.06038 17.37920 17.58429 17.77625 18.22923 Alpha virt. eigenvalues -- 19.20601 Beta occ. eigenvalues -- -19.36060 -19.30458 -19.25538 -10.35533 -10.35198 Beta occ. eigenvalues -- -10.29430 -10.28995 -10.28221 -10.28190 -1.26021 Beta occ. eigenvalues -- -1.12607 -0.95299 -0.90460 -0.85475 -0.79606 Beta occ. eigenvalues -- -0.77884 -0.70199 -0.66595 -0.59967 -0.58724 Beta occ. eigenvalues -- -0.58139 -0.56146 -0.53487 -0.52958 -0.51674 Beta occ. eigenvalues -- -0.50057 -0.49033 -0.46913 -0.45411 -0.45033 Beta occ. eigenvalues -- -0.43698 -0.43240 -0.42157 -0.40180 -0.36502 Beta occ. eigenvalues -- -0.34873 Beta virt. eigenvalues -- -0.03281 0.02634 0.03530 0.03628 0.04312 Beta virt. eigenvalues -- 0.05129 0.05276 0.05780 0.06251 0.06339 Beta virt. eigenvalues -- 0.07273 0.07864 0.08283 0.09678 0.09953 Beta virt. eigenvalues -- 0.10741 0.10877 0.11332 0.11603 0.12174 Beta virt. eigenvalues -- 0.12743 0.12945 0.13174 0.13716 0.13821 Beta virt. eigenvalues -- 0.14236 0.14899 0.15342 0.15877 0.16261 Beta virt. eigenvalues -- 0.16428 0.16881 0.17582 0.17976 0.18714 Beta virt. eigenvalues -- 0.18905 0.19966 0.20098 0.20596 0.21174 Beta virt. eigenvalues -- 0.22254 0.22378 0.22724 0.23285 0.23456 Beta virt. eigenvalues -- 0.24068 0.24374 0.24499 0.25051 0.25659 Beta virt. eigenvalues -- 0.25908 0.26269 0.26826 0.27272 0.27718 Beta virt. eigenvalues -- 0.28615 0.28720 0.29705 0.29831 0.30052 Beta virt. eigenvalues -- 0.30755 0.31274 0.31984 0.32447 0.32594 Beta virt. eigenvalues -- 0.33288 0.34234 0.34440 0.35017 0.35488 Beta virt. eigenvalues -- 0.35904 0.36219 0.36675 0.36940 0.37049 Beta virt. eigenvalues -- 0.37704 0.38147 0.38796 0.38885 0.39266 Beta virt. eigenvalues -- 0.39424 0.39764 0.40380 0.40875 0.41107 Beta virt. eigenvalues -- 0.41682 0.42211 0.42470 0.42633 0.43418 Beta virt. eigenvalues -- 0.44423 0.44452 0.45001 0.45319 0.45667 Beta virt. eigenvalues -- 0.46051 0.46341 0.46922 0.47434 0.47901 Beta virt. eigenvalues -- 0.48285 0.48644 0.49260 0.49641 0.50283 Beta virt. eigenvalues -- 0.51116 0.51232 0.52243 0.52652 0.53056 Beta virt. eigenvalues -- 0.53639 0.53956 0.54135 0.54985 0.55578 Beta virt. eigenvalues -- 0.56435 0.56651 0.57049 0.57470 0.58073 Beta virt. eigenvalues -- 0.59064 0.59416 0.59713 0.60618 0.60977 Beta virt. eigenvalues -- 0.61263 0.61882 0.62500 0.62646 0.63518 Beta virt. eigenvalues -- 0.64723 0.64865 0.66704 0.66929 0.67666 Beta virt. eigenvalues -- 0.68344 0.69048 0.69680 0.69763 0.71515 Beta virt. eigenvalues -- 0.72086 0.72647 0.73296 0.73766 0.74716 Beta virt. eigenvalues -- 0.74764 0.75609 0.76303 0.76545 0.77152 Beta virt. eigenvalues -- 0.77573 0.77981 0.78962 0.79390 0.80048 Beta virt. eigenvalues -- 0.80748 0.81308 0.81435 0.81954 0.82933 Beta virt. eigenvalues -- 0.83539 0.84064 0.85001 0.85140 0.85947 Beta virt. eigenvalues -- 0.86308 0.86720 0.87136 0.87785 0.88809 Beta virt. eigenvalues -- 0.89050 0.89780 0.89979 0.90633 0.91303 Beta virt. eigenvalues -- 0.91463 0.92145 0.93159 0.93386 0.94473 Beta virt. eigenvalues -- 0.95131 0.95631 0.95693 0.96033 0.96922 Beta virt. eigenvalues -- 0.97004 0.97953 0.98360 0.99274 1.00034 Beta virt. eigenvalues -- 1.00804 1.01565 1.02054 1.02922 1.03617 Beta virt. eigenvalues -- 1.03945 1.04361 1.04689 1.05179 1.05689 Beta virt. eigenvalues -- 1.06669 1.06878 1.07694 1.08897 1.09832 Beta virt. eigenvalues -- 1.09874 1.10224 1.11036 1.11498 1.11685 Beta virt. eigenvalues -- 1.12607 1.13062 1.13481 1.14687 1.15116 Beta virt. eigenvalues -- 1.15825 1.16935 1.17624 1.18020 1.18924 Beta virt. eigenvalues -- 1.19120 1.20261 1.20514 1.21494 1.22129 Beta virt. eigenvalues -- 1.22535 1.23074 1.23676 1.24631 1.25091 Beta virt. eigenvalues -- 1.25872 1.27558 1.28230 1.28581 1.29680 Beta virt. eigenvalues -- 1.30754 1.31267 1.31713 1.32737 1.34075 Beta virt. eigenvalues -- 1.34791 1.35708 1.35814 1.36563 1.37162 Beta virt. eigenvalues -- 1.38333 1.38644 1.39063 1.40336 1.40972 Beta virt. eigenvalues -- 1.42053 1.43012 1.43282 1.44502 1.45268 Beta virt. eigenvalues -- 1.46179 1.46708 1.48003 1.48375 1.48896 Beta virt. eigenvalues -- 1.49567 1.50275 1.50639 1.50947 1.52001 Beta virt. eigenvalues -- 1.52377 1.53589 1.54239 1.54323 1.55179 Beta virt. eigenvalues -- 1.55829 1.56662 1.56942 1.58147 1.58484 Beta virt. eigenvalues -- 1.58856 1.59704 1.60367 1.60689 1.61107 Beta virt. eigenvalues -- 1.62129 1.62951 1.62988 1.64409 1.64674 Beta virt. eigenvalues -- 1.65091 1.65927 1.66142 1.66986 1.67700 Beta virt. eigenvalues -- 1.68472 1.69017 1.69730 1.70104 1.70732 Beta virt. eigenvalues -- 1.71315 1.72250 1.74261 1.74407 1.75404 Beta virt. eigenvalues -- 1.76001 1.76958 1.77012 1.77808 1.78428 Beta virt. eigenvalues -- 1.78753 1.79324 1.80553 1.80768 1.82712 Beta virt. eigenvalues -- 1.83732 1.85058 1.85468 1.85933 1.86655 Beta virt. eigenvalues -- 1.87432 1.88685 1.88890 1.90369 1.90867 Beta virt. eigenvalues -- 1.91857 1.92824 1.93244 1.94711 1.95832 Beta virt. eigenvalues -- 1.96942 1.97276 1.97412 1.99780 2.00031 Beta virt. eigenvalues -- 2.00508 2.01201 2.02625 2.03060 2.04260 Beta virt. eigenvalues -- 2.04758 2.05197 2.06976 2.07657 2.09432 Beta virt. eigenvalues -- 2.10054 2.10735 2.11093 2.12142 2.12352 Beta virt. eigenvalues -- 2.13816 2.15255 2.15808 2.16620 2.17758 Beta virt. eigenvalues -- 2.18728 2.19555 2.19983 2.20842 2.21658 Beta virt. eigenvalues -- 2.22396 2.23715 2.24223 2.25629 2.27641 Beta virt. eigenvalues -- 2.28354 2.29143 2.30552 2.30806 2.31562 Beta virt. eigenvalues -- 2.33650 2.33991 2.36181 2.37269 2.38210 Beta virt. eigenvalues -- 2.39312 2.40950 2.41927 2.42716 2.44607 Beta virt. eigenvalues -- 2.45355 2.46597 2.48497 2.48891 2.50614 Beta virt. eigenvalues -- 2.52131 2.52817 2.53623 2.56697 2.57571 Beta virt. eigenvalues -- 2.57893 2.59474 2.62162 2.64211 2.67070 Beta virt. eigenvalues -- 2.68157 2.69574 2.72562 2.73716 2.75929 Beta virt. eigenvalues -- 2.76942 2.78267 2.79652 2.83853 2.85511 Beta virt. eigenvalues -- 2.87945 2.88685 2.92103 2.94260 2.94517 Beta virt. eigenvalues -- 2.96238 2.98642 2.99364 3.00662 3.02524 Beta virt. eigenvalues -- 3.05105 3.06041 3.09519 3.10484 3.13078 Beta virt. eigenvalues -- 3.17718 3.21487 3.23339 3.24008 3.26897 Beta virt. eigenvalues -- 3.29486 3.29913 3.32380 3.33194 3.34609 Beta virt. eigenvalues -- 3.35080 3.37251 3.37569 3.40180 3.41360 Beta virt. eigenvalues -- 3.42853 3.43414 3.44557 3.45309 3.45890 Beta virt. eigenvalues -- 3.47017 3.49345 3.49413 3.50238 3.51172 Beta virt. eigenvalues -- 3.52745 3.53701 3.53800 3.56406 3.57102 Beta virt. eigenvalues -- 3.57963 3.59278 3.59505 3.60184 3.62685 Beta virt. eigenvalues -- 3.63189 3.64664 3.65206 3.66956 3.68320 Beta virt. eigenvalues -- 3.68794 3.69158 3.70639 3.71426 3.72413 Beta virt. eigenvalues -- 3.72800 3.73584 3.74939 3.76534 3.77520 Beta virt. eigenvalues -- 3.78333 3.80174 3.80848 3.81246 3.81784 Beta virt. eigenvalues -- 3.82822 3.83837 3.85472 3.86764 3.87874 Beta virt. eigenvalues -- 3.89485 3.90734 3.92571 3.93689 3.95164 Beta virt. eigenvalues -- 3.95744 3.96179 3.97668 3.99134 3.99665 Beta virt. eigenvalues -- 4.02324 4.02630 4.04172 4.05049 4.05915 Beta virt. eigenvalues -- 4.06214 4.07645 4.08323 4.10498 4.10977 Beta virt. eigenvalues -- 4.12311 4.13023 4.13806 4.14595 4.16048 Beta virt. eigenvalues -- 4.17611 4.19729 4.21394 4.22066 4.23924 Beta virt. eigenvalues -- 4.25231 4.25763 4.27277 4.28121 4.31545 Beta virt. eigenvalues -- 4.31650 4.33134 4.35088 4.37813 4.38208 Beta virt. eigenvalues -- 4.39901 4.41532 4.42676 4.43532 4.44866 Beta virt. eigenvalues -- 4.45107 4.46531 4.48344 4.49949 4.51036 Beta virt. eigenvalues -- 4.52949 4.54580 4.55462 4.56032 4.57438 Beta virt. eigenvalues -- 4.58083 4.60269 4.61439 4.62737 4.64376 Beta virt. eigenvalues -- 4.64796 4.65808 4.67185 4.69069 4.70444 Beta virt. eigenvalues -- 4.71543 4.71740 4.74140 4.76169 4.77507 Beta virt. eigenvalues -- 4.78368 4.79775 4.80958 4.83056 4.84851 Beta virt. eigenvalues -- 4.85979 4.86591 4.88523 4.90017 4.90733 Beta virt. eigenvalues -- 4.92378 4.96778 4.97424 4.99343 5.01962 Beta virt. eigenvalues -- 5.02222 5.03240 5.06236 5.07460 5.08313 Beta virt. eigenvalues -- 5.09322 5.09653 5.11280 5.12918 5.14072 Beta virt. eigenvalues -- 5.14481 5.15854 5.17123 5.19548 5.22227 Beta virt. eigenvalues -- 5.23265 5.23451 5.23815 5.24755 5.25519 Beta virt. eigenvalues -- 5.27529 5.29463 5.30466 5.31814 5.34919 Beta virt. eigenvalues -- 5.36270 5.37013 5.38793 5.39272 5.42857 Beta virt. eigenvalues -- 5.43573 5.45152 5.48352 5.50206 5.51614 Beta virt. eigenvalues -- 5.52884 5.53400 5.57632 5.59218 5.60755 Beta virt. eigenvalues -- 5.62564 5.65910 5.66809 5.67282 5.70226 Beta virt. eigenvalues -- 5.76398 5.78863 5.80905 5.84520 5.86061 Beta virt. eigenvalues -- 5.88294 5.89678 5.90837 5.93156 5.95147 Beta virt. eigenvalues -- 5.96291 5.99063 5.99950 6.02151 6.05150 Beta virt. eigenvalues -- 6.07067 6.10186 6.15603 6.17392 6.23522 Beta virt. eigenvalues -- 6.26026 6.29074 6.34549 6.39801 6.43028 Beta virt. eigenvalues -- 6.47793 6.49819 6.53569 6.54812 6.59704 Beta virt. eigenvalues -- 6.60067 6.63111 6.64506 6.66141 6.67324 Beta virt. eigenvalues -- 6.68275 6.69909 6.73958 6.75878 6.77526 Beta virt. eigenvalues -- 6.81263 6.82631 6.87367 6.94686 6.98248 Beta virt. eigenvalues -- 7.02970 7.07869 7.12472 7.14423 7.15162 Beta virt. eigenvalues -- 7.19452 7.23331 7.27889 7.32096 7.35931 Beta virt. eigenvalues -- 7.43687 7.52944 7.64274 7.74836 7.88549 Beta virt. eigenvalues -- 7.94435 8.23191 8.29419 13.07022 14.57009 Beta virt. eigenvalues -- 16.42221 17.06040 17.37925 17.58430 17.77628 Beta virt. eigenvalues -- 18.22930 19.20603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.429045 0.491607 0.015830 -0.028139 -0.046925 -0.024276 2 C 0.491607 6.799381 0.436775 0.399749 -0.297767 -0.015589 3 H 0.015830 0.436775 0.359335 0.001931 -0.011667 -0.027330 4 H -0.028139 0.399749 0.001931 0.384683 -0.042417 0.015754 5 C -0.046925 -0.297767 -0.011667 -0.042417 6.148863 -0.811924 6 C -0.024276 -0.015589 -0.027330 0.015754 -0.811924 6.594926 7 H -0.010255 0.007295 -0.002347 0.002694 -0.185741 0.465612 8 H -0.055669 -0.150869 -0.016338 -0.000203 -0.078691 0.377904 9 C 0.003476 -0.011028 0.007315 -0.000952 0.145830 -0.062906 10 H 0.004324 0.019634 0.001162 -0.000053 0.022061 -0.016881 11 H 0.001455 0.000383 0.001705 -0.000809 0.026388 -0.069262 12 C -0.001889 -0.023495 -0.000300 -0.000159 -0.066551 0.066160 13 H -0.000263 -0.000745 -0.000126 0.000038 -0.000005 0.020232 14 H -0.000061 -0.001609 -0.000323 0.000117 -0.006910 -0.006943 15 C -0.016086 -0.071736 -0.021526 -0.013481 -0.135025 -0.067268 16 H -0.005487 -0.038171 -0.010950 0.003992 -0.013253 0.019820 17 H -0.001973 -0.007997 0.000730 -0.002615 -0.027229 -0.083252 18 H 0.000324 -0.020264 -0.001818 -0.006268 -0.081143 0.029804 19 O 0.014651 0.054024 -0.000859 -0.000331 -0.627476 0.152349 20 H 0.004399 -0.019141 -0.002430 -0.002529 0.064469 -0.040224 21 O 0.000406 0.001342 -0.000176 0.000029 0.005889 -0.016083 22 O 0.000053 0.001299 0.000384 0.000052 -0.003901 0.009323 7 8 9 10 11 12 1 H -0.010255 -0.055669 0.003476 0.004324 0.001455 -0.001889 2 C 0.007295 -0.150869 -0.011028 0.019634 0.000383 -0.023495 3 H -0.002347 -0.016338 0.007315 0.001162 0.001705 -0.000300 4 H 0.002694 -0.000203 -0.000952 -0.000053 -0.000809 -0.000159 5 C -0.185741 -0.078691 0.145830 0.022061 0.026388 -0.066551 6 C 0.465612 0.377904 -0.062906 -0.016881 -0.069262 0.066160 7 H 0.475085 0.010971 -0.020322 0.021798 -0.030806 -0.037980 8 H 0.010971 0.685376 -0.140549 -0.077913 0.003999 0.039291 9 C -0.020322 -0.140549 6.000514 0.488839 0.386992 -0.265955 10 H 0.021798 -0.077913 0.488839 0.635984 -0.111039 -0.176814 11 H -0.030806 0.003999 0.386992 -0.111039 0.559570 0.031957 12 C -0.037980 0.039291 -0.265955 -0.176814 0.031957 6.097616 13 H 0.005127 0.008690 -0.052061 -0.000933 -0.031309 0.365340 14 H -0.012904 -0.001911 -0.063491 -0.023231 0.004169 0.393571 15 C -0.016243 0.059883 -0.037784 -0.017885 -0.012791 0.004385 16 H 0.009098 0.011154 -0.012680 -0.003865 -0.005652 0.004725 17 H -0.011694 0.007296 0.011615 -0.015979 -0.005162 0.006565 18 H 0.000706 0.000804 0.000323 0.002401 0.003195 -0.000775 19 O 0.026852 0.011189 0.010275 -0.041708 0.007390 0.003157 20 H -0.000553 0.000399 0.006556 -0.001582 -0.000052 0.002353 21 O -0.024610 -0.015605 0.075599 0.004890 0.011704 -0.093637 22 O 0.006161 -0.007016 -0.017990 0.020390 -0.028006 -0.047646 13 14 15 16 17 18 1 H -0.000263 -0.000061 -0.016086 -0.005487 -0.001973 0.000324 2 C -0.000745 -0.001609 -0.071736 -0.038171 -0.007997 -0.020264 3 H -0.000126 -0.000323 -0.021526 -0.010950 0.000730 -0.001818 4 H 0.000038 0.000117 -0.013481 0.003992 -0.002615 -0.006268 5 C -0.000005 -0.006910 -0.135025 -0.013253 -0.027229 -0.081143 6 C 0.020232 -0.006943 -0.067268 0.019820 -0.083252 0.029804 7 H 0.005127 -0.012904 -0.016243 0.009098 -0.011694 0.000706 8 H 0.008690 -0.001911 0.059883 0.011154 0.007296 0.000804 9 C -0.052061 -0.063491 -0.037784 -0.012680 0.011615 0.000323 10 H -0.000933 -0.023231 -0.017885 -0.003865 -0.015979 0.002401 11 H -0.031309 0.004169 -0.012791 -0.005652 -0.005162 0.003195 12 C 0.365340 0.393571 0.004385 0.004725 0.006565 -0.000775 13 H 0.463738 -0.052777 0.002451 0.000711 0.000579 -0.000135 14 H -0.052777 0.453047 0.003442 0.000257 0.001848 -0.000102 15 C 0.002451 0.003442 6.425588 0.383459 0.402958 0.442866 16 H 0.000711 0.000257 0.383459 0.372532 -0.007371 -0.005171 17 H 0.000579 0.001848 0.402958 -0.007371 0.440034 -0.025707 18 H -0.000135 -0.000102 0.442866 -0.005171 -0.025707 0.393728 19 O 0.001113 -0.000130 0.051867 0.000897 0.033328 -0.002234 20 H 0.000193 0.000039 0.012702 -0.000916 0.009850 -0.001900 21 O -0.080563 0.083687 -0.004090 -0.001622 -0.001405 0.000423 22 O 0.024626 0.000698 -0.001626 -0.000414 -0.000435 -0.000047 19 20 21 22 1 H 0.014651 0.004399 0.000406 0.000053 2 C 0.054024 -0.019141 0.001342 0.001299 3 H -0.000859 -0.002430 -0.000176 0.000384 4 H -0.000331 -0.002529 0.000029 0.000052 5 C -0.627476 0.064469 0.005889 -0.003901 6 C 0.152349 -0.040224 -0.016083 0.009323 7 H 0.026852 -0.000553 -0.024610 0.006161 8 H 0.011189 0.000399 -0.015605 -0.007016 9 C 0.010275 0.006556 0.075599 -0.017990 10 H -0.041708 -0.001582 0.004890 0.020390 11 H 0.007390 -0.000052 0.011704 -0.028006 12 C 0.003157 0.002353 -0.093637 -0.047646 13 H 0.001113 0.000193 -0.080563 0.024626 14 H -0.000130 0.000039 0.083687 0.000698 15 C 0.051867 0.012702 -0.004090 -0.001626 16 H 0.000897 -0.000916 -0.001622 -0.000414 17 H 0.033328 0.009850 -0.001405 -0.000435 18 H -0.002234 -0.001900 0.000423 -0.000047 19 O 8.905740 0.177688 -0.000937 -0.000455 20 H 0.177688 0.674879 -0.000153 -0.000139 21 O -0.000937 -0.000153 8.489675 -0.240377 22 O -0.000455 -0.000139 -0.240377 8.624040 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001898 -0.000001 0.000096 0.000475 0.003540 -0.002739 2 C -0.000001 0.003952 0.001508 -0.000187 -0.001447 -0.000821 3 H 0.000096 0.001508 0.001005 -0.000515 0.000181 -0.001175 4 H 0.000475 -0.000187 -0.000515 0.000253 -0.001495 0.001739 5 C 0.003540 -0.001447 0.000181 -0.001495 0.007142 -0.005234 6 C -0.002739 -0.000821 -0.001175 0.001739 -0.005234 0.008171 7 H 0.000145 0.000475 0.001009 -0.000130 0.001312 0.000457 8 H 0.000014 -0.003784 -0.001457 0.000218 -0.003750 0.001244 9 C -0.000150 -0.000420 -0.000417 0.000180 0.003489 -0.006459 10 H 0.000084 0.003094 0.000392 0.000083 0.000333 -0.004947 11 H -0.000032 -0.001477 -0.000441 0.000058 -0.001636 0.003744 12 C -0.000166 -0.000285 -0.000006 -0.000014 -0.002138 0.008649 13 H -0.000014 0.000031 0.000048 -0.000011 -0.000562 -0.002852 14 H -0.000013 -0.000078 0.000084 -0.000035 -0.000224 -0.000904 15 C 0.000854 0.000793 0.000059 -0.001018 -0.002205 0.001615 16 H 0.000293 0.000214 0.000509 -0.000377 0.002086 -0.000403 17 H 0.000231 -0.000201 0.000181 -0.000265 0.001029 0.002005 18 H -0.000501 -0.001197 -0.000739 0.000864 -0.001506 -0.001494 19 O -0.000274 -0.000167 -0.000103 0.000179 -0.000323 0.000412 20 H 0.000130 -0.000152 -0.000042 -0.000044 0.000129 0.000206 21 O 0.000002 -0.000708 -0.000348 0.000010 0.000828 -0.005959 22 O -0.000019 0.000593 0.000116 0.000032 0.000776 0.008504 7 8 9 10 11 12 1 H 0.000145 0.000014 -0.000150 0.000084 -0.000032 -0.000166 2 C 0.000475 -0.003784 -0.000420 0.003094 -0.001477 -0.000285 3 H 0.001009 -0.001457 -0.000417 0.000392 -0.000441 -0.000006 4 H -0.000130 0.000218 0.000180 0.000083 0.000058 -0.000014 5 C 0.001312 -0.003750 0.003489 0.000333 -0.001636 -0.002138 6 C 0.000457 0.001244 -0.006459 -0.004947 0.003744 0.008649 7 H -0.001338 -0.006049 0.001753 0.004907 -0.003595 0.004057 8 H -0.006049 0.016668 0.000798 -0.014672 0.006577 0.000735 9 C 0.001753 0.000798 0.049958 -0.025658 -0.002226 -0.016866 10 H 0.004907 -0.014672 -0.025658 0.098677 -0.042503 -0.011115 11 H -0.003595 0.006577 -0.002226 -0.042503 0.027095 0.000255 12 C 0.004057 0.000735 -0.016866 -0.011115 0.000255 -0.022311 13 H -0.000334 -0.000641 0.003532 -0.003596 0.005249 0.012876 14 H 0.002070 -0.001266 0.002407 -0.000836 0.000060 0.007756 15 C -0.000771 0.000401 0.002510 -0.001735 0.002720 -0.000533 16 H 0.000660 -0.000733 0.001197 0.000710 -0.000335 0.000139 17 H -0.000238 -0.000082 0.002252 -0.001867 0.003350 -0.000648 18 H -0.000336 0.000763 -0.000608 -0.001233 0.000310 0.000101 19 O -0.000346 0.001211 0.001980 -0.003556 0.001781 0.000086 20 H 0.000007 0.000001 -0.000019 0.000063 -0.000031 -0.000050 21 O -0.004894 0.005765 0.004562 -0.006854 0.008304 -0.003088 22 O 0.001848 -0.001064 -0.002254 0.004172 -0.011205 0.008063 13 14 15 16 17 18 1 H -0.000014 -0.000013 0.000854 0.000293 0.000231 -0.000501 2 C 0.000031 -0.000078 0.000793 0.000214 -0.000201 -0.001197 3 H 0.000048 0.000084 0.000059 0.000509 0.000181 -0.000739 4 H -0.000011 -0.000035 -0.001018 -0.000377 -0.000265 0.000864 5 C -0.000562 -0.000224 -0.002205 0.002086 0.001029 -0.001506 6 C -0.002852 -0.000904 0.001615 -0.000403 0.002005 -0.001494 7 H -0.000334 0.002070 -0.000771 0.000660 -0.000238 -0.000336 8 H -0.000641 -0.001266 0.000401 -0.000733 -0.000082 0.000763 9 C 0.003532 0.002407 0.002510 0.001197 0.002252 -0.000608 10 H -0.003596 -0.000836 -0.001735 0.000710 -0.001867 -0.001233 11 H 0.005249 0.000060 0.002720 -0.000335 0.003350 0.000310 12 C 0.012876 0.007756 -0.000533 0.000139 -0.000648 0.000101 13 H -0.004154 -0.000758 -0.000350 -0.000059 -0.000212 0.000007 14 H -0.000758 -0.002493 -0.000536 -0.000055 -0.000258 0.000026 15 C -0.000350 -0.000536 -0.000821 -0.001927 -0.001735 0.003640 16 H -0.000059 -0.000055 -0.001927 0.000278 -0.003418 0.001292 17 H -0.000212 -0.000258 -0.001735 -0.003418 -0.005030 0.005807 18 H 0.000007 0.000026 0.003640 0.001292 0.005807 -0.005928 19 O -0.000121 -0.000020 -0.000564 -0.000350 -0.000594 0.000713 20 H -0.000003 -0.000003 -0.000175 -0.000024 -0.000125 0.000144 21 O -0.006256 -0.002540 0.001555 0.000252 0.000563 0.000040 22 O -0.002999 0.001472 -0.000448 0.000138 -0.000213 -0.000187 19 20 21 22 1 H -0.000274 0.000130 0.000002 -0.000019 2 C -0.000167 -0.000152 -0.000708 0.000593 3 H -0.000103 -0.000042 -0.000348 0.000116 4 H 0.000179 -0.000044 0.000010 0.000032 5 C -0.000323 0.000129 0.000828 0.000776 6 C 0.000412 0.000206 -0.005959 0.008504 7 H -0.000346 0.000007 -0.004894 0.001848 8 H 0.001211 0.000001 0.005765 -0.001064 9 C 0.001980 -0.000019 0.004562 -0.002254 10 H -0.003556 0.000063 -0.006854 0.004172 11 H 0.001781 -0.000031 0.008304 -0.011205 12 C 0.000086 -0.000050 -0.003088 0.008063 13 H -0.000121 -0.000003 -0.006256 -0.002999 14 H -0.000020 -0.000003 -0.002540 0.001472 15 C -0.000564 -0.000175 0.001555 -0.000448 16 H -0.000350 -0.000024 0.000252 0.000138 17 H -0.000594 -0.000125 0.000563 -0.000213 18 H 0.000713 0.000144 0.000040 -0.000187 19 O 0.000274 -0.000047 0.000414 -0.000175 20 H -0.000047 0.000026 0.000015 0.000004 21 O 0.000414 0.000015 0.443941 -0.151114 22 O -0.000175 0.000004 -0.151114 0.854052 Mulliken charges and spin densities: 1 2 1 H 0.225451 0.000057 2 C -1.553077 -0.000266 3 H 0.271023 -0.000055 4 H 0.288917 0.000001 5 C 2.023127 0.000326 6 C -0.509945 0.003762 7 H 0.322057 0.000669 8 H 0.327806 0.000897 9 C -0.451615 0.019539 10 H 0.266398 -0.006057 11 H 0.255982 -0.003980 12 C -0.299920 -0.014502 13 H 0.326080 -0.001179 14 H 0.229516 0.003855 15 C -1.374058 0.001328 16 H 0.298908 0.000088 17 H 0.276015 0.000534 18 H 0.270991 -0.000022 19 O -0.776390 0.000410 20 H 0.116090 0.000013 21 O -0.194385 0.284489 22 O -0.338974 0.710091 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.767685 -0.000263 5 C 2.023127 0.000326 6 C 0.139919 0.005328 9 C 0.070765 0.009503 12 C 0.255677 -0.011825 15 C -0.528144 0.001928 19 O -0.660300 0.000423 21 O -0.194385 0.284489 22 O -0.338974 0.710091 Electronic spatial extent (au): = 1724.1209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6658 Y= -0.8996 Z= -0.2068 Tot= 2.8211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1368 YY= -57.4687 ZZ= -55.9682 XY= 8.0967 XZ= -0.1448 YZ= -0.3046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9456 YY= -0.2774 ZZ= 1.2230 XY= 8.0967 XZ= -0.1448 YZ= -0.3046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.9366 YYY= -0.3257 ZZZ= -1.3734 XYY= -7.7758 XXY= -21.0013 XXZ= -10.9856 XZZ= -2.2513 YZZ= -2.0663 YYZ= 1.6399 XYZ= 0.6970 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1570.7111 YYYY= -317.1211 ZZZZ= -278.4291 XXXY= 18.4299 XXXZ= -33.4849 YYYX= -6.6803 YYYZ= 3.1557 ZZZX= -9.2041 ZZZY= 0.7905 XXYY= -326.5548 XXZZ= -308.6817 YYZZ= -94.6854 XXYZ= 8.1569 YYXZ= -3.2385 ZZXY= -7.7157 N-N= 4.835074811240D+02 E-N=-2.047085735844D+03 KE= 4.590206103886D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00167 -0.00060 -0.00056 2 C(13) -0.00002 -0.02504 -0.00894 -0.00835 3 H(1) 0.00000 0.00552 0.00197 0.00184 4 H(1) 0.00000 0.00610 0.00218 0.00203 5 C(13) 0.00002 0.01829 0.00653 0.00610 6 C(13) -0.00020 -0.22209 -0.07925 -0.07408 7 H(1) 0.00005 0.22101 0.07886 0.07372 8 H(1) 0.00004 0.19690 0.07026 0.06568 9 C(13) 0.00528 5.93640 2.11826 1.98017 10 H(1) -0.00035 -1.57079 -0.56050 -0.52396 11 H(1) -0.00016 -0.69934 -0.24954 -0.23328 12 C(13) -0.01038 -11.67425 -4.16566 -3.89411 13 H(1) 0.00321 14.36632 5.12626 4.79209 14 H(1) 0.00016 0.72943 0.26028 0.24331 15 C(13) 0.00002 0.01863 0.00665 0.00622 16 H(1) 0.00000 0.02047 0.00730 0.00683 17 H(1) 0.00001 0.02282 0.00814 0.00761 18 H(1) 0.00000 -0.00520 -0.00186 -0.00173 19 O(17) 0.00013 -0.07941 -0.02834 -0.02649 20 H(1) 0.00000 0.01479 0.00528 0.00493 21 O(17) 0.04091 -24.80107 -8.84964 -8.27275 22 O(17) 0.03849 -23.32964 -8.32460 -7.78193 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001093 -0.000612 -0.000482 2 Atom 0.001443 -0.000768 -0.000674 3 Atom 0.001396 -0.000789 -0.000607 4 Atom 0.000942 -0.000482 -0.000459 5 Atom 0.002633 -0.001294 -0.001340 6 Atom 0.006415 -0.002784 -0.003631 7 Atom 0.008542 -0.004701 -0.003840 8 Atom 0.003216 -0.001382 -0.001834 9 Atom 0.013291 -0.009062 -0.004229 10 Atom 0.001059 0.000915 -0.001974 11 Atom 0.006304 -0.004920 -0.001384 12 Atom -0.002704 0.008589 -0.005886 13 Atom -0.009664 0.012636 -0.002973 14 Atom -0.003838 0.012042 -0.008205 15 Atom 0.002132 -0.001135 -0.000997 16 Atom 0.002318 -0.000990 -0.001328 17 Atom 0.002042 -0.001359 -0.000683 18 Atom 0.001203 -0.000638 -0.000565 19 Atom 0.001578 -0.000680 -0.000898 20 Atom 0.000976 -0.000443 -0.000533 21 Atom 1.045614 -0.220317 -0.825297 22 Atom 1.994383 -0.488814 -1.505569 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000340 0.000590 -0.000122 2 Atom -0.000118 0.000469 -0.000040 3 Atom 0.000271 0.000704 0.000074 4 Atom -0.000034 0.000180 -0.000010 5 Atom -0.000523 -0.000016 0.000006 6 Atom -0.002508 0.000626 -0.000247 7 Atom 0.000866 0.003684 -0.000001 8 Atom -0.002756 0.001910 -0.000918 9 Atom 0.002090 -0.018525 -0.004210 10 Atom -0.003804 -0.002780 0.002231 11 Atom -0.005339 -0.008144 0.001222 12 Atom -0.011519 -0.005513 0.004054 13 Atom -0.004178 -0.001834 0.010059 14 Atom -0.007826 0.001519 -0.002270 15 Atom 0.000380 -0.000696 -0.000019 16 Atom 0.001124 -0.000511 -0.000192 17 Atom 0.000188 -0.001596 -0.000133 18 Atom 0.000201 -0.000433 -0.000053 19 Atom -0.000931 -0.000188 0.000027 20 Atom -0.000458 -0.000252 0.000065 21 Atom 1.009659 0.077918 0.089642 22 Atom 1.908650 0.132770 0.090743 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.366 -0.131 -0.122 -0.1060 0.6893 0.7167 1 H(1) Bbb -0.0007 -0.357 -0.128 -0.119 0.3441 0.7016 -0.6240 Bcc 0.0014 0.723 0.258 0.241 0.9329 -0.1805 0.3116 Baa -0.0008 -0.106 -0.038 -0.035 -0.1054 0.7225 0.6833 2 C(13) Bbb -0.0008 -0.102 -0.036 -0.034 -0.1860 -0.6893 0.7002 Bcc 0.0015 0.208 0.074 0.069 0.9769 -0.0533 0.2070 Baa -0.0008 -0.446 -0.159 -0.149 -0.3104 0.5570 0.7703 3 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.0784 0.8226 -0.5632 Bcc 0.0017 0.881 0.314 0.294 0.9474 0.1144 0.2990 Baa -0.0005 -0.261 -0.093 -0.087 -0.0667 0.7404 0.6688 4 H(1) Bbb -0.0005 -0.254 -0.091 -0.085 -0.1090 -0.6717 0.7328 Bcc 0.0010 0.515 0.184 0.172 0.9918 -0.0240 0.1255 Baa -0.0014 -0.183 -0.065 -0.061 0.1272 0.9777 -0.1670 5 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 0.0256 0.1651 0.9859 Bcc 0.0027 0.363 0.129 0.121 0.9915 -0.1297 -0.0040 Baa -0.0037 -0.496 -0.177 -0.166 0.0150 0.2988 0.9542 6 C(13) Bbb -0.0034 -0.456 -0.163 -0.152 0.2542 0.9218 -0.2927 Bcc 0.0071 0.952 0.340 0.318 0.9670 -0.2470 0.0621 Baa -0.0050 -2.688 -0.959 -0.897 -0.2415 0.6235 0.7436 7 H(1) Bbb -0.0046 -2.436 -0.869 -0.813 0.1212 0.7797 -0.6143 Bcc 0.0096 5.124 1.828 1.709 0.9628 0.0583 0.2638 Baa -0.0027 -1.427 -0.509 -0.476 0.3938 0.9134 0.1033 8 H(1) Bbb -0.0025 -1.320 -0.471 -0.440 -0.3072 0.0249 0.9513 Bcc 0.0051 2.747 0.980 0.916 0.8664 -0.4063 0.2904 Baa -0.0168 -2.251 -0.803 -0.751 0.4817 0.3158 0.8174 9 C(13) Bbb -0.0087 -1.170 -0.418 -0.390 -0.2644 0.9417 -0.2079 Bcc 0.0255 3.421 1.221 1.141 0.8355 0.1160 -0.5372 Baa -0.0036 -1.934 -0.690 -0.645 0.5201 0.0163 0.8539 10 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 0.5338 0.7742 -0.3400 Bcc 0.0063 3.368 1.202 1.123 0.6667 -0.6327 -0.3940 Baa -0.0082 -4.397 -1.569 -1.467 0.5345 0.6697 0.5156 11 H(1) Bbb -0.0047 -2.524 -0.900 -0.842 0.1851 -0.6880 0.7018 Bcc 0.0130 6.920 2.469 2.308 0.8246 -0.2797 -0.4917 Baa -0.0115 -1.537 -0.549 -0.513 0.7804 0.3427 0.5230 12 C(13) Bbb -0.0061 -0.813 -0.290 -0.271 -0.3304 -0.4841 0.8102 Bcc 0.0175 2.350 0.839 0.784 -0.5308 0.8051 0.2645 Baa -0.0104 -5.560 -1.984 -1.855 0.9843 0.1767 0.0037 13 H(1) Bbb -0.0079 -4.207 -1.501 -1.403 0.0732 -0.4269 0.9013 Bcc 0.0183 9.767 3.485 3.258 -0.1609 0.8869 0.4331 Baa -0.0087 -4.634 -1.653 -1.546 -0.3299 -0.0212 0.9438 14 H(1) Bbb -0.0069 -3.664 -1.308 -1.222 0.8644 0.3951 0.3110 Bcc 0.0156 8.298 2.961 2.768 -0.3794 0.9184 -0.1120 Baa -0.0012 -0.164 -0.059 -0.055 -0.2096 0.7863 -0.5812 15 C(13) Bbb -0.0011 -0.147 -0.053 -0.049 0.0982 0.6084 0.7876 Bcc 0.0023 0.311 0.111 0.104 0.9728 0.1080 -0.2048 Baa -0.0014 -0.755 -0.269 -0.252 0.0023 0.4071 0.9134 16 H(1) Bbb -0.0013 -0.706 -0.252 -0.235 -0.3212 0.8653 -0.3848 Bcc 0.0027 1.460 0.521 0.487 0.9470 0.2925 -0.1328 Baa -0.0014 -0.770 -0.275 -0.257 0.3367 0.5048 0.7948 17 H(1) Bbb -0.0013 -0.719 -0.256 -0.240 -0.2546 0.8615 -0.4393 Bcc 0.0028 1.489 0.531 0.497 0.9065 0.0545 -0.4186 Baa -0.0007 -0.357 -0.128 -0.119 0.1379 0.5249 0.8399 18 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.2065 0.8446 -0.4939 Bcc 0.0013 0.707 0.252 0.236 0.9687 0.1054 -0.2249 Baa -0.0010 0.074 0.027 0.025 0.3398 0.8881 0.3096 19 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.0457 -0.3132 0.9486 Bcc 0.0019 -0.139 -0.050 -0.046 0.9394 -0.3364 -0.0658 Baa -0.0006 -0.312 -0.111 -0.104 0.3128 0.7361 0.6003 20 H(1) Bbb -0.0006 -0.302 -0.108 -0.101 -0.0547 -0.6170 0.7851 Bcc 0.0012 0.614 0.219 0.205 0.9482 -0.2784 -0.1528 Baa -0.8528 61.709 22.019 20.584 0.1989 -0.4415 0.8749 21 O(17) Bbb -0.7566 54.748 19.535 18.262 -0.4440 0.7553 0.4821 Bcc 1.6094 -116.457 -41.555 -38.846 0.8737 0.4843 0.0458 Baa -1.5354 111.098 39.642 37.058 -0.3768 0.7360 -0.5624 22 O(17) Bbb -1.5000 108.540 38.730 36.205 -0.2940 0.4807 0.8261 Bcc 3.0354 -219.637 -78.372 -73.263 0.8784 0.4766 0.0352 --------------------------------------------------------------------------------- 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 -0.000314056 0.002122234 -0.002278361 2 6 -0.001026926 -0.000137251 -0.001135348 3 1 0.000364558 -0.002607840 -0.001817655 4 1 -0.003163114 -0.000483815 0.000262408 5 6 0.001015520 -0.004081352 -0.002414164 6 6 0.000459632 0.000066167 -0.001070412 7 1 0.000995158 -0.002285758 -0.001521711 8 1 -0.000058671 0.002063547 -0.002250805 9 6 -0.000033757 -0.000058047 0.000951533 10 1 -0.001233588 0.002582252 0.001613923 11 1 0.000605375 -0.001888038 0.002353704 12 6 -0.001472064 0.005978308 0.002238305 13 1 0.002318682 0.000906624 0.002000415 14 1 0.000355531 0.002103507 -0.002336945 15 6 -0.000236137 -0.000908584 0.001323759 16 1 0.000751497 -0.003088992 -0.000600794 17 1 0.001386864 0.000057167 0.002696932 18 1 -0.002819392 -0.000945762 0.001243681 19 8 0.005175730 0.007880888 0.000843808 20 1 -0.008173443 0.000190326 0.003246099 21 8 -0.002558112 0.007208868 -0.016028313 22 8 0.007660715 -0.014674452 0.012679942 ------------------------------------------------------------------- Cartesian Forces: Max 0.016028313 RMS 0.004100347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020801009 RMS 0.003125823 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 0.00277 0.00288 0.00308 0.00481 Eigenvalues --- 0.00800 0.01097 0.03257 0.03509 0.04259 Eigenvalues --- 0.04730 0.04834 0.04907 0.05371 0.05407 Eigenvalues --- 0.05478 0.05549 0.05549 0.05867 0.06541 Eigenvalues --- 0.08460 0.08662 0.11778 0.12277 0.12450 Eigenvalues --- 0.13838 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16580 Eigenvalues --- 0.21943 0.21973 0.22071 0.25000 0.28461 Eigenvalues --- 0.28787 0.28861 0.28999 0.30216 0.33911 Eigenvalues --- 0.34023 0.34027 0.34125 0.34133 0.34186 Eigenvalues --- 0.34189 0.34208 0.34307 0.34320 0.34460 Eigenvalues --- 0.34463 0.36051 0.38909 0.54061 0.60998 RFO step: Lambda=-2.72285094D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03577935 RMS(Int)= 0.00025399 Iteration 2 RMS(Cart)= 0.00035408 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06793 -0.00309 0.00000 -0.00893 -0.00893 2.05900 R2 2.07018 -0.00313 0.00000 -0.00909 -0.00909 2.06109 R3 2.07284 -0.00313 0.00000 -0.00914 -0.00914 2.06370 R4 2.90293 -0.00655 0.00000 -0.02248 -0.02248 2.88045 R5 2.91141 -0.00733 0.00000 -0.02552 -0.02552 2.88589 R6 2.90449 -0.00680 0.00000 -0.02339 -0.02339 2.88110 R7 2.73064 -0.00952 0.00000 -0.02431 -0.02431 2.70633 R8 2.07120 -0.00291 0.00000 -0.00846 -0.00846 2.06274 R9 2.07480 -0.00305 0.00000 -0.00892 -0.00892 2.06588 R10 2.90004 -0.00671 0.00000 -0.02293 -0.02293 2.87712 R11 2.07106 -0.00329 0.00000 -0.00955 -0.00955 2.06151 R12 2.06981 -0.00304 0.00000 -0.00882 -0.00882 2.06099 R13 2.87534 -0.00657 0.00000 -0.02155 -0.02155 2.85379 R14 2.06556 -0.00316 0.00000 -0.00910 -0.00910 2.05646 R15 2.06816 -0.00312 0.00000 -0.00902 -0.00902 2.05914 R16 2.77302 -0.00956 0.00000 -0.02631 -0.02631 2.74671 R17 2.07013 -0.00315 0.00000 -0.00913 -0.00913 2.06100 R18 2.06561 -0.00296 0.00000 -0.00851 -0.00851 2.05710 R19 2.07291 -0.00316 0.00000 -0.00921 -0.00921 2.06370 R20 1.82676 -0.00873 0.00000 -0.01607 -0.01607 1.81069 R21 2.50159 -0.02080 0.00000 -0.03395 -0.03395 2.46764 A1 1.89528 0.00053 0.00000 0.00297 0.00296 1.89825 A2 1.88833 0.00064 0.00000 0.00444 0.00444 1.89277 A3 1.92644 -0.00040 0.00000 -0.00235 -0.00235 1.92409 A4 1.87878 0.00072 0.00000 0.00423 0.00422 1.88300 A5 1.94087 -0.00068 0.00000 -0.00442 -0.00443 1.93644 A6 1.93249 -0.00073 0.00000 -0.00435 -0.00436 1.92813 A7 1.91454 -0.00009 0.00000 -0.00203 -0.00205 1.91249 A8 1.92635 0.00032 0.00000 -0.00026 -0.00028 1.92607 A9 1.90902 -0.00012 0.00000 0.00194 0.00194 1.91096 A10 1.96286 -0.00061 0.00000 -0.00609 -0.00610 1.95676 A11 1.83461 0.00051 0.00000 0.00545 0.00546 1.84007 A12 1.91396 0.00000 0.00000 0.00142 0.00143 1.91539 A13 1.89284 0.00051 0.00000 -0.00086 -0.00090 1.89193 A14 1.87317 0.00055 0.00000 0.00403 0.00404 1.87722 A15 2.00725 -0.00183 0.00000 -0.00952 -0.00953 1.99771 A16 1.86486 -0.00016 0.00000 0.00371 0.00371 1.86857 A17 1.91944 0.00036 0.00000 -0.00167 -0.00171 1.91774 A18 1.90068 0.00067 0.00000 0.00536 0.00537 1.90606 A19 1.90829 0.00066 0.00000 0.00442 0.00443 1.91272 A20 1.94428 0.00014 0.00000 -0.00290 -0.00292 1.94136 A21 1.97829 -0.00184 0.00000 -0.00943 -0.00944 1.96885 A22 1.86946 -0.00018 0.00000 0.00323 0.00322 1.87269 A23 1.87667 0.00053 0.00000 0.00347 0.00348 1.88015 A24 1.88255 0.00077 0.00000 0.00207 0.00203 1.88458 A25 1.95743 -0.00019 0.00000 -0.00263 -0.00263 1.95480 A26 1.96270 -0.00007 0.00000 -0.00161 -0.00161 1.96109 A27 1.95219 -0.00133 0.00000 -0.00624 -0.00624 1.94595 A28 1.92072 0.00018 0.00000 0.00278 0.00277 1.92349 A29 1.86327 0.00082 0.00000 0.00462 0.00461 1.86787 A30 1.79885 0.00070 0.00000 0.00394 0.00393 1.80278 A31 1.93973 -0.00073 0.00000 -0.00450 -0.00451 1.93521 A32 1.94193 -0.00070 0.00000 -0.00465 -0.00466 1.93726 A33 1.92585 -0.00058 0.00000 -0.00321 -0.00322 1.92263 A34 1.89385 0.00069 0.00000 0.00356 0.00355 1.89740 A35 1.87742 0.00076 0.00000 0.00540 0.00540 1.88281 A36 1.88289 0.00067 0.00000 0.00408 0.00408 1.88696 A37 1.89908 -0.00193 0.00000 -0.01183 -0.01183 1.88725 A38 1.94732 -0.00353 0.00000 -0.01398 -0.01398 1.93334 D1 1.01160 0.00033 0.00000 0.00409 0.00409 1.01569 D2 -3.09934 -0.00029 0.00000 -0.00524 -0.00524 -3.10457 D3 -0.99210 -0.00016 0.00000 -0.00239 -0.00239 -0.99449 D4 -1.09310 0.00038 0.00000 0.00484 0.00485 -1.08825 D5 1.07915 -0.00025 0.00000 -0.00448 -0.00448 1.07466 D6 -3.09680 -0.00012 0.00000 -0.00164 -0.00164 -3.09844 D7 3.10212 0.00040 0.00000 0.00530 0.00530 3.10742 D8 -1.00882 -0.00022 0.00000 -0.00402 -0.00403 -1.01285 D9 1.09842 -0.00009 0.00000 -0.00118 -0.00118 1.09724 D10 1.06190 0.00006 0.00000 -0.02648 -0.02648 1.03542 D11 -0.94693 -0.00029 0.00000 -0.03245 -0.03245 -0.97937 D12 -3.06450 -0.00037 0.00000 -0.03610 -0.03608 -3.10058 D13 -1.08899 0.00015 0.00000 -0.02040 -0.02042 -1.10941 D14 -3.09782 -0.00021 0.00000 -0.02638 -0.02639 -3.12421 D15 1.06779 -0.00029 0.00000 -0.03002 -0.03002 1.03777 D16 3.11266 0.00016 0.00000 -0.02224 -0.02224 3.09042 D17 1.10383 -0.00020 0.00000 -0.02821 -0.02821 1.07562 D18 -1.01374 -0.00028 0.00000 -0.03186 -0.03185 -1.04559 D19 -1.10818 0.00003 0.00000 -0.00413 -0.00413 -1.11231 D20 3.06239 0.00013 0.00000 -0.00239 -0.00239 3.06000 D21 0.97298 0.00013 0.00000 -0.00237 -0.00237 0.97061 D22 1.03609 -0.00030 0.00000 -0.01127 -0.01126 1.02483 D23 -1.07652 -0.00020 0.00000 -0.00952 -0.00952 -1.08604 D24 3.11725 -0.00019 0.00000 -0.00950 -0.00950 3.10775 D25 3.07072 -0.00004 0.00000 -0.00729 -0.00729 3.06343 D26 0.95811 0.00006 0.00000 -0.00554 -0.00554 0.95257 D27 -1.13131 0.00007 0.00000 -0.00552 -0.00552 -1.13683 D28 -1.08229 -0.00008 0.00000 -0.00046 -0.00045 -1.08274 D29 -3.13679 -0.00019 0.00000 -0.00198 -0.00198 -3.13877 D30 1.03248 0.00025 0.00000 0.00133 0.00133 1.03381 D31 0.92840 0.00025 0.00000 0.00638 0.00637 0.93477 D32 -1.13445 -0.00004 0.00000 0.00137 0.00137 -1.13308 D33 3.02172 0.00018 0.00000 0.00772 0.00770 3.02942 D34 3.07100 -0.00014 0.00000 -0.00304 -0.00304 3.06797 D35 1.00815 -0.00043 0.00000 -0.00806 -0.00804 1.00011 D36 -1.11887 -0.00021 0.00000 -0.00170 -0.00171 -1.12057 D37 -1.17413 0.00027 0.00000 0.00359 0.00360 -1.17053 D38 3.04620 -0.00002 0.00000 -0.00142 -0.00141 3.04479 D39 0.91919 0.00020 0.00000 0.00493 0.00492 0.92411 D40 -3.10034 -0.00022 0.00000 -0.00707 -0.00706 -3.10740 D41 -0.92453 -0.00018 0.00000 -0.00668 -0.00668 -0.93121 D42 1.08999 -0.00021 0.00000 -0.00680 -0.00681 1.08319 D43 -0.98909 -0.00018 0.00000 -0.00503 -0.00503 -0.99412 D44 1.18671 -0.00013 0.00000 -0.00464 -0.00464 1.18207 D45 -3.08195 -0.00017 0.00000 -0.00476 -0.00477 -3.08672 D46 1.02173 0.00027 0.00000 0.00152 0.00153 1.02325 D47 -3.08565 0.00031 0.00000 0.00191 0.00191 -3.08374 D48 -1.07113 0.00028 0.00000 0.00178 0.00179 -1.06934 D49 1.28038 -0.00031 0.00000 -0.02481 -0.02481 1.25557 D50 -0.86685 0.00019 0.00000 -0.02078 -0.02077 -0.88762 D51 -2.89038 -0.00066 0.00000 -0.02753 -0.02754 -2.91793 Item Value Threshold Converged? Maximum Force 0.020801 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.184611 0.001800 NO RMS Displacement 0.035733 0.001200 NO Predicted change in Energy=-1.385229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.540004 -0.414973 1.958057 2 6 0 2.562290 0.395527 1.230201 3 1 0 2.235500 1.314485 1.718368 4 1 0 3.594470 0.538124 0.903284 5 6 0 1.667914 0.061905 0.041849 6 6 0 0.240659 -0.180896 0.527815 7 1 0 -0.110963 0.722643 1.029286 8 1 0 0.279002 -0.971796 1.281560 9 6 0 -0.738929 -0.579698 -0.567349 10 1 0 -0.346546 -1.438220 -1.114198 11 1 0 -0.876738 0.227911 -1.287247 12 6 0 -2.097176 -0.959961 -0.027770 13 1 0 -2.776029 -1.275193 -0.817728 14 1 0 -2.036759 -1.726213 0.744592 15 6 0 1.737891 1.170620 -1.002327 16 1 0 1.346999 2.106805 -0.602029 17 1 0 1.167954 0.905852 -1.891178 18 1 0 2.774244 1.340791 -1.301689 19 8 0 2.088439 -1.177487 -0.539576 20 1 0 2.985956 -1.068635 -0.856927 21 8 0 -2.729640 0.155394 0.656789 22 8 0 -3.120119 1.062095 -0.197954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089578 0.000000 3 H 1.772343 1.090680 0.000000 4 H 1.769983 1.092065 1.764625 0.000000 5 C 2.158658 1.524268 2.168370 2.163440 0.000000 6 C 2.717972 2.493106 2.762783 3.450509 1.527145 7 H 3.030579 2.700676 2.516148 3.712164 2.139161 8 H 2.424836 2.661882 3.040686 3.662688 2.129437 9 C 4.142006 3.883336 4.202340 4.710694 2.564307 10 H 4.337967 4.161750 4.718875 4.848482 2.764937 11 H 4.755988 4.265273 4.460986 4.988623 2.875641 12 C 5.073849 5.013028 5.195592 5.958687 3.901917 13 H 6.058478 5.956758 6.184953 6.843483 4.719675 14 H 4.913105 5.088108 5.333506 6.071503 4.173227 15 C 3.452733 2.502915 2.769566 2.734646 1.524615 16 H 3.786378 2.786121 2.607958 3.126956 2.167759 17 H 4.294614 3.456532 3.786220 3.719170 2.167672 18 H 3.709922 2.710889 3.067847 2.485750 2.159771 19 O 2.650190 2.414751 3.365987 2.700610 1.432128 20 H 2.924086 2.584447 3.588118 2.459737 1.955289 21 O 5.457817 5.328319 5.207980 6.340474 4.441326 22 O 6.234348 5.896924 5.693737 6.824440 4.897259 6 7 8 9 10 6 C 0.000000 7 H 1.091556 0.000000 8 H 1.093218 1.756941 0.000000 9 C 1.522504 2.153991 2.146716 0.000000 10 H 2.149856 3.052762 2.519627 1.090903 0.000000 11 H 2.170288 2.489477 3.061667 1.090631 1.756998 12 C 2.526081 2.809548 2.713062 1.510159 2.115127 13 H 3.479709 3.808593 3.719176 2.167067 2.452928 14 H 2.760730 3.128360 2.494038 2.172568 2.528807 15 C 2.531725 2.783236 3.454627 3.063896 3.341174 16 H 2.781026 2.588966 3.763816 3.401410 3.962022 17 H 2.809345 3.193479 3.792370 2.756009 2.896909 18 H 3.475869 3.760316 4.271706 4.070616 4.182988 19 O 2.355166 3.302907 2.575444 2.890006 2.515418 20 H 3.200351 4.044427 3.451102 3.767982 3.362790 21 O 2.992057 2.705179 3.273045 2.449858 3.369739 22 O 3.656035 3.267471 4.228439 2.915819 3.844969 11 12 13 14 15 11 H 0.000000 12 C 2.118205 0.000000 13 H 2.467200 1.088231 0.000000 14 H 3.048380 1.089649 1.786276 0.000000 15 C 2.793952 4.494093 5.137271 5.068664 0.000000 16 H 2.990781 4.647275 5.337021 5.287270 1.090632 17 H 2.237208 4.196977 4.632953 4.913780 1.088571 18 H 3.816855 5.535979 6.154927 6.061314 1.092064 19 O 3.365476 4.222397 4.873393 4.355164 2.418807 20 H 4.097147 5.151460 5.765820 5.312715 2.567698 21 O 2.686593 1.453495 2.054977 2.007047 4.872596 22 O 2.629673 2.272462 2.442423 3.136354 4.925349 16 17 18 19 20 16 H 0.000000 17 H 1.770947 0.000000 18 H 1.764464 1.765457 0.000000 19 O 3.367522 2.648476 2.718983 0.000000 20 H 3.582537 2.876354 2.459262 0.958174 0.000000 21 O 4.691654 4.716626 5.961002 5.140209 6.038015 22 O 4.605414 4.612915 6.003284 5.679922 6.500647 21 22 21 O 0.000000 22 O 1.305820 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 2.525292 -0.337307 1.971136 2 6 0 2.545895 0.447374 1.215468 3 1 0 2.214778 1.381564 1.670695 4 1 0 3.578138 0.582388 0.885541 5 6 0 1.654965 0.069086 0.037956 6 6 0 0.227732 -0.162019 0.529655 7 1 0 -0.128185 0.757132 0.998675 8 1 0 0.267636 -0.925978 1.310617 9 6 0 -0.748339 -0.602518 -0.552595 10 1 0 -0.351746 -1.478109 -1.068467 11 1 0 -0.887832 0.178943 -1.300484 12 6 0 -2.106149 -0.968867 -0.002398 13 1 0 -2.782363 -1.314053 -0.782031 14 1 0 -2.044299 -1.707458 0.796346 15 6 0 1.722730 1.140936 -1.044168 16 1 0 1.327608 2.089033 -0.677466 17 1 0 1.155426 0.843145 -1.924209 18 1 0 2.758991 1.304486 -1.347512 19 8 0 2.081185 -1.188241 -0.499125 20 1 0 2.978874 -1.087127 -0.818544 21 8 0 -2.744035 0.167294 0.641722 22 8 0 -3.136317 1.042121 -0.244822 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0981338 0.7421651 0.7185330 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 488.6514736006 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 = 488.6369818811 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r014-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.017531 0.000179 -0.000285 Ang= 2.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046790516 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000071705 0.000076207 0.000121273 2 6 0.000482913 0.000384940 0.000466623 3 1 0.000179166 -0.000054048 0.000060572 4 1 0.000164690 0.000011960 0.000235360 5 6 0.000103918 -0.002249175 -0.000302475 6 6 -0.000212456 0.000598298 -0.000145412 7 1 -0.000078857 -0.000143511 0.000232661 8 1 -0.000055988 0.000027899 0.000058198 9 6 -0.000110948 -0.000731399 -0.000014006 10 1 0.000089215 0.000111713 -0.000144087 11 1 -0.000092900 -0.000200837 0.000105919 12 6 -0.001193580 0.001071284 0.002338418 13 1 -0.000311299 -0.000380672 0.000113105 14 1 0.000431930 -0.000690299 -0.000423299 15 6 0.000074107 0.000765753 -0.000456288 16 1 -0.000004434 0.000048725 -0.000207479 17 1 0.000367891 0.000194112 -0.000066399 18 1 -0.000038711 0.000196142 -0.000127880 19 8 0.000649206 0.001499057 0.000355955 20 1 -0.000107660 -0.000765937 -0.000253896 21 8 -0.000941314 0.001606397 -0.005620613 22 8 0.000533405 -0.001376609 0.003673750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005620613 RMS 0.001040666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004458720 RMS 0.000699709 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= -1.31D-03 DEPred=-1.39D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D-01 3.9775D-01 Trust test= 9.48D-01 RLast= 1.33D-01 DXMaxT set to 3.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00276 0.00288 0.00308 0.00481 Eigenvalues --- 0.00798 0.01097 0.03325 0.03564 0.04307 Eigenvalues --- 0.04758 0.04857 0.04952 0.05398 0.05459 Eigenvalues --- 0.05521 0.05584 0.05585 0.05845 0.06504 Eigenvalues --- 0.08367 0.08565 0.11708 0.12210 0.12379 Eigenvalues --- 0.13805 0.15973 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16235 0.16529 Eigenvalues --- 0.21918 0.22038 0.22224 0.24732 0.28564 Eigenvalues --- 0.28822 0.28944 0.29877 0.32073 0.33929 Eigenvalues --- 0.34024 0.34060 0.34128 0.34152 0.34186 Eigenvalues --- 0.34193 0.34241 0.34312 0.34415 0.34436 Eigenvalues --- 0.35274 0.36466 0.38683 0.53341 0.56695 RFO step: Lambda=-2.14361636D-04 EMin= 2.32694728D-03 Quartic linear search produced a step of -0.04736. Iteration 1 RMS(Cart)= 0.01863788 RMS(Int)= 0.00019551 Iteration 2 RMS(Cart)= 0.00021487 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 0.00002 0.00042 -0.00103 -0.00061 2.05839 R2 2.06109 -0.00007 0.00043 -0.00132 -0.00088 2.06020 R3 2.06370 0.00009 0.00043 -0.00088 -0.00045 2.06326 R4 2.88045 0.00131 0.00106 0.00155 0.00261 2.88306 R5 2.88589 0.00189 0.00121 0.00317 0.00438 2.89026 R6 2.88110 0.00148 0.00111 0.00202 0.00313 2.88424 R7 2.70633 -0.00052 0.00115 -0.00425 -0.00310 2.70323 R8 2.06274 0.00001 0.00040 -0.00100 -0.00060 2.06214 R9 2.06588 0.00002 0.00042 -0.00104 -0.00062 2.06526 R10 2.87712 0.00116 0.00109 0.00099 0.00208 2.87920 R11 2.06151 0.00002 0.00045 -0.00113 -0.00067 2.06084 R12 2.06099 -0.00021 0.00042 -0.00166 -0.00124 2.05975 R13 2.85379 0.00130 0.00102 0.00145 0.00247 2.85626 R14 2.05646 0.00022 0.00043 -0.00050 -0.00007 2.05639 R15 2.05914 0.00021 0.00043 -0.00053 -0.00010 2.05904 R16 2.74671 -0.00056 0.00125 -0.00472 -0.00347 2.74323 R17 2.06100 -0.00003 0.00043 -0.00121 -0.00078 2.06022 R18 2.05710 -0.00019 0.00040 -0.00156 -0.00115 2.05595 R19 2.06370 0.00003 0.00044 -0.00105 -0.00061 2.06309 R20 1.81069 -0.00010 0.00076 -0.00215 -0.00139 1.80930 R21 2.46764 -0.00352 0.00161 -0.00964 -0.00804 2.45961 A1 1.89825 -0.00017 -0.00014 -0.00082 -0.00096 1.89728 A2 1.89277 -0.00022 -0.00021 -0.00075 -0.00096 1.89181 A3 1.92409 0.00012 0.00011 0.00031 0.00042 1.92451 A4 1.88300 -0.00023 -0.00020 -0.00068 -0.00088 1.88212 A5 1.93644 0.00016 0.00021 0.00038 0.00059 1.93704 A6 1.92813 0.00032 0.00021 0.00147 0.00168 1.92981 A7 1.91249 -0.00014 0.00010 -0.00158 -0.00148 1.91102 A8 1.92607 -0.00024 0.00001 -0.00285 -0.00284 1.92323 A9 1.91096 0.00004 -0.00009 -0.00056 -0.00066 1.91030 A10 1.95676 0.00031 0.00029 0.00170 0.00198 1.95875 A11 1.84007 0.00008 -0.00026 0.00301 0.00275 1.84282 A12 1.91539 -0.00003 -0.00007 0.00051 0.00043 1.91582 A13 1.89193 -0.00036 0.00004 0.00092 0.00095 1.89288 A14 1.87722 -0.00056 -0.00019 -0.00282 -0.00301 1.87421 A15 1.99771 0.00165 0.00045 0.00711 0.00756 2.00527 A16 1.86857 0.00015 -0.00018 -0.00276 -0.00294 1.86563 A17 1.91774 -0.00047 0.00008 -0.00045 -0.00038 1.91735 A18 1.90606 -0.00050 -0.00025 -0.00266 -0.00291 1.90315 A19 1.91272 -0.00021 -0.00021 0.00017 -0.00004 1.91267 A20 1.94136 -0.00014 0.00014 -0.00091 -0.00077 1.94059 A21 1.96885 0.00071 0.00045 0.00239 0.00284 1.97169 A22 1.87269 0.00005 -0.00015 -0.00109 -0.00124 1.87144 A23 1.88015 -0.00014 -0.00016 0.00077 0.00060 1.88075 A24 1.88458 -0.00031 -0.00010 -0.00146 -0.00156 1.88302 A25 1.95480 0.00020 0.00012 0.00032 0.00043 1.95523 A26 1.96109 -0.00073 0.00008 -0.00524 -0.00518 1.95591 A27 1.94595 0.00069 0.00030 0.00364 0.00393 1.94988 A28 1.92349 -0.00012 -0.00013 -0.00412 -0.00426 1.91923 A29 1.86787 -0.00041 -0.00022 -0.00036 -0.00058 1.86729 A30 1.80278 0.00040 -0.00019 0.00639 0.00621 1.80899 A31 1.93521 0.00020 0.00021 0.00087 0.00108 1.93629 A32 1.93726 0.00032 0.00022 0.00136 0.00158 1.93884 A33 1.92263 0.00020 0.00015 0.00048 0.00064 1.92326 A34 1.89740 -0.00021 -0.00017 -0.00022 -0.00039 1.89701 A35 1.88281 -0.00021 -0.00026 -0.00070 -0.00095 1.88186 A36 1.88696 -0.00032 -0.00019 -0.00193 -0.00212 1.88484 A37 1.88725 0.00146 0.00056 0.00720 0.00776 1.89501 A38 1.93334 0.00446 0.00066 0.01525 0.01591 1.94925 D1 1.01569 -0.00007 -0.00019 -0.00759 -0.00779 1.00791 D2 -3.10457 0.00006 0.00025 -0.00846 -0.00821 -3.11279 D3 -0.99449 -0.00010 0.00011 -0.01000 -0.00989 -1.00438 D4 -1.08825 -0.00004 -0.00023 -0.00702 -0.00725 -1.09550 D5 1.07466 0.00009 0.00021 -0.00789 -0.00768 1.06699 D6 -3.09844 -0.00008 0.00008 -0.00943 -0.00935 -3.10779 D7 3.10742 -0.00007 -0.00025 -0.00738 -0.00763 3.09979 D8 -1.01285 0.00007 0.00019 -0.00825 -0.00806 -1.02090 D9 1.09724 -0.00010 0.00006 -0.00979 -0.00973 1.08751 D10 1.03542 -0.00026 0.00125 -0.01492 -0.01367 1.02175 D11 -0.97937 0.00003 0.00154 -0.01070 -0.00916 -0.98854 D12 -3.10058 0.00000 0.00171 -0.00988 -0.00816 -3.10875 D13 -1.10941 -0.00007 0.00097 -0.01131 -0.01034 -1.11976 D14 -3.12421 0.00023 0.00125 -0.00709 -0.00584 -3.13004 D15 1.03777 0.00019 0.00142 -0.00627 -0.00484 1.03293 D16 3.09042 -0.00024 0.00105 -0.01472 -0.01368 3.07674 D17 1.07562 0.00005 0.00134 -0.01050 -0.00917 1.06645 D18 -1.04559 0.00002 0.00151 -0.00968 -0.00817 -1.05376 D19 -1.11231 -0.00004 0.00020 -0.02428 -0.02408 -1.13639 D20 3.06000 -0.00012 0.00011 -0.02550 -0.02539 3.03461 D21 0.97061 -0.00005 0.00011 -0.02428 -0.02417 0.94644 D22 1.02483 -0.00017 0.00053 -0.02717 -0.02663 0.99819 D23 -1.08604 -0.00026 0.00045 -0.02839 -0.02794 -1.11398 D24 3.10775 -0.00019 0.00045 -0.02717 -0.02672 3.08102 D25 3.06343 0.00009 0.00035 -0.02208 -0.02174 3.04170 D26 0.95257 0.00001 0.00026 -0.02331 -0.02305 0.92952 D27 -1.13683 0.00008 0.00026 -0.02209 -0.02183 -1.15866 D28 -1.08274 0.00004 0.00002 -0.00074 -0.00072 -1.08346 D29 -3.13877 0.00015 0.00009 -0.00025 -0.00016 -3.13893 D30 1.03381 -0.00025 -0.00006 -0.00430 -0.00437 1.02944 D31 0.93477 -0.00025 -0.00030 -0.01625 -0.01655 0.91822 D32 -1.13308 -0.00010 -0.00006 -0.01445 -0.01452 -1.14760 D33 3.02942 -0.00010 -0.00036 -0.01359 -0.01396 3.01546 D34 3.06797 0.00010 0.00014 -0.01031 -0.01016 3.05780 D35 1.00011 0.00025 0.00038 -0.00851 -0.00813 0.99198 D36 -1.12057 0.00025 0.00008 -0.00765 -0.00757 -1.12814 D37 -1.17053 -0.00028 -0.00017 -0.01545 -0.01562 -1.18616 D38 3.04479 -0.00013 0.00007 -0.01366 -0.01359 3.03121 D39 0.92411 -0.00013 -0.00023 -0.01280 -0.01303 0.91108 D40 -3.10740 0.00020 0.00033 -0.00007 0.00026 -3.10714 D41 -0.93121 -0.00037 0.00032 -0.00936 -0.00904 -0.94025 D42 1.08319 0.00012 0.00032 -0.00234 -0.00202 1.08116 D43 -0.99412 0.00029 0.00024 0.00217 0.00241 -0.99172 D44 1.18207 -0.00028 0.00022 -0.00713 -0.00690 1.17517 D45 -3.08672 0.00021 0.00023 -0.00010 0.00012 -3.08660 D46 1.02325 0.00013 -0.00007 0.00055 0.00047 1.02372 D47 -3.08374 -0.00044 -0.00009 -0.00875 -0.00884 -3.09258 D48 -1.06934 0.00004 -0.00008 -0.00173 -0.00182 -1.07116 D49 1.25557 0.00012 0.00117 -0.01500 -0.01383 1.24174 D50 -0.88762 -0.00027 0.00098 -0.01740 -0.01642 -0.90403 D51 -2.91793 -0.00015 0.00130 -0.01554 -0.01423 -2.93215 Item Value Threshold Converged? Maximum Force 0.004459 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.091638 0.001800 NO RMS Displacement 0.018650 0.001200 NO Predicted change in Energy=-1.100168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.525740 -0.401287 1.967975 2 6 0 2.559535 0.400552 1.231504 3 1 0 2.236218 1.326474 1.707631 4 1 0 3.595517 0.532307 0.912962 5 6 0 1.671126 0.060375 0.038768 6 6 0 0.239051 -0.177229 0.520388 7 1 0 -0.109263 0.724584 1.026562 8 1 0 0.274613 -0.969716 1.272124 9 6 0 -0.747659 -0.571693 -0.571479 10 1 0 -0.354370 -1.421838 -1.129932 11 1 0 -0.894404 0.241439 -1.282341 12 6 0 -2.102598 -0.963835 -0.028434 13 1 0 -2.783988 -1.275378 -0.817620 14 1 0 -2.029875 -1.743295 0.729440 15 6 0 1.751502 1.166009 -1.010335 16 1 0 1.338035 2.098685 -0.625965 17 1 0 1.209447 0.889898 -1.912332 18 1 0 2.791968 1.349905 -1.285118 19 8 0 2.095321 -1.180537 -0.532630 20 1 0 2.993747 -1.079858 -0.847884 21 8 0 -2.739623 0.136569 0.672008 22 8 0 -3.131619 1.066948 -0.149462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089255 0.000000 3 H 1.771090 1.090212 0.000000 4 H 1.768918 1.091828 1.763489 0.000000 5 C 2.159939 1.525651 2.169663 2.165691 0.000000 6 C 2.715632 2.494827 2.767551 3.453031 1.529461 7 H 3.016137 2.696197 2.515433 3.711505 2.141657 8 H 2.423818 2.664611 3.051237 3.662441 2.128967 9 C 4.146445 3.890185 4.207244 4.720759 2.573408 10 H 4.351274 4.169931 4.723995 4.857336 2.768654 11 H 4.761832 4.274860 4.462962 5.006332 2.891376 12 C 5.071847 5.018414 5.204302 5.966003 3.910820 13 H 6.059438 5.963295 6.192656 6.852790 4.729236 14 H 4.908012 5.090268 5.346016 6.071003 4.174645 15 C 3.453432 2.502935 2.765509 2.738803 1.526272 16 H 3.793288 2.797483 2.617005 3.149296 2.169684 17 H 4.296110 3.456283 3.788005 3.715304 2.169803 18 H 3.704074 2.699756 3.044003 2.479055 2.161446 19 O 2.654339 2.414023 3.365074 2.697065 1.430489 20 H 2.934033 2.589209 3.590952 2.462068 1.958471 21 O 5.449116 5.335147 5.219902 6.352060 4.456625 22 O 6.216507 5.894097 5.685931 6.831467 4.910700 6 7 8 9 10 6 C 0.000000 7 H 1.091238 0.000000 8 H 1.092889 1.754512 0.000000 9 C 1.523605 2.154442 2.145305 0.000000 10 H 2.150525 3.052487 2.523867 1.090547 0.000000 11 H 2.170216 2.486144 3.059214 1.089974 1.755380 12 C 2.530470 2.817297 2.709727 1.511467 2.116452 13 H 3.483527 3.815103 3.716920 2.168500 2.453983 14 H 2.764831 3.141252 2.490701 2.170051 2.523473 15 C 2.536712 2.793967 3.457187 3.075387 3.338555 16 H 2.775189 2.591075 3.761475 3.388806 3.938566 17 H 2.828172 3.225433 3.804318 2.786467 2.898585 18 H 3.479852 3.761918 4.272845 4.090327 4.195960 19 O 2.358222 3.304657 2.572267 2.907703 2.532978 20 H 3.205505 4.049473 3.449675 3.785862 3.377335 21 O 2.998992 2.718504 3.266438 2.452716 3.371210 22 O 3.654872 3.261116 4.215604 2.923441 3.855968 11 12 13 14 15 11 H 0.000000 12 C 2.117712 0.000000 13 H 2.467230 1.088194 0.000000 14 H 3.045609 1.089597 1.783544 0.000000 15 C 2.815961 4.511591 5.154432 5.078354 0.000000 16 H 2.977243 4.644785 5.330300 5.285902 1.090220 17 H 2.289886 4.237339 4.672722 4.940230 1.087960 18 H 3.849421 5.557825 6.180772 6.072602 1.091738 19 O 3.394487 4.233639 4.888544 4.350489 2.419234 20 H 4.129443 5.163109 5.781122 5.307059 2.571669 21 O 2.689854 1.451657 2.052938 2.010206 4.905123 22 O 2.640078 2.279827 2.460442 3.143848 4.959413 16 17 18 19 20 16 H 0.000000 17 H 1.769870 0.000000 18 H 1.763257 1.763342 0.000000 19 O 3.366823 2.641032 2.730328 0.000000 20 H 3.590789 2.862990 2.477021 0.957440 0.000000 21 O 4.707646 4.779276 5.991746 5.153892 6.054858 22 O 4.611869 4.688700 6.038100 5.702535 6.528145 21 22 21 O 0.000000 22 O 1.301568 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 2.500741 -0.264670 1.998571 2 6 0 2.538053 0.487702 1.211792 3 1 0 2.208765 1.441622 1.624305 4 1 0 3.576076 0.601635 0.893021 5 6 0 1.659577 0.068005 0.037167 6 6 0 0.224511 -0.142162 0.522623 7 1 0 -0.129939 0.789578 0.966501 8 1 0 0.256413 -0.883998 1.324538 9 6 0 -0.752888 -0.609774 -0.548546 10 1 0 -0.353201 -1.493216 -1.047619 11 1 0 -0.896333 0.154981 -1.311840 12 6 0 -2.110890 -0.969924 0.008821 13 1 0 -2.785482 -1.334184 -0.763452 14 1 0 -2.041906 -1.698248 0.816289 15 6 0 1.745056 1.103349 -1.080983 16 1 0 1.326299 2.057771 -0.761136 17 1 0 1.210558 0.767539 -1.967098 18 1 0 2.787098 1.272171 -1.359446 19 8 0 2.091269 -1.206123 -0.449186 20 1 0 2.991796 -1.123405 -0.763672 21 8 0 -2.756021 0.171732 0.631505 22 8 0 -3.144172 1.045547 -0.251595 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0945865 0.7382289 0.7145813 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 488.0891424505 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 = 488.0746544397 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r014-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.013432 0.001294 0.000179 Ang= 1.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046889247 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029340 -0.000155228 0.000242501 2 6 -0.000054151 0.000190287 0.000327409 3 1 -0.000008772 0.000223005 0.000143914 4 1 0.000174143 -0.000028028 -0.000072118 5 6 0.000220741 -0.000825771 -0.000340757 6 6 0.000010471 -0.000036299 -0.000058085 7 1 0.000022559 0.000187275 0.000099799 8 1 0.000081426 -0.000200709 0.000280217 9 6 0.000323439 0.000185631 -0.000291218 10 1 0.000077497 -0.000258717 -0.000149343 11 1 0.000144683 0.000328219 -0.000323413 12 6 -0.000337869 0.000762512 0.000338107 13 1 -0.000168562 -0.000293313 -0.000378934 14 1 -0.000142821 0.000007143 0.000215138 15 6 -0.000068859 0.000314013 0.000022050 16 1 -0.000090168 0.000232421 0.000016618 17 1 -0.000356492 -0.000177618 -0.000236524 18 1 0.000226410 0.000072883 -0.000092611 19 8 -0.000802375 0.000155793 0.000310348 20 1 0.000457489 -0.000017094 -0.000246851 21 8 -0.000079976 -0.000154297 0.000046839 22 8 0.000341848 -0.000512109 0.000146914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825771 RMS 0.000274152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720045 RMS 0.000220417 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= -9.87D-05 DEPred=-1.10D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 6.6894D-01 3.0109D-01 Trust test= 8.97D-01 RLast= 1.00D-01 DXMaxT set to 3.98D-01 ITU= 1 1 0 Eigenvalues --- 0.00224 0.00283 0.00289 0.00310 0.00480 Eigenvalues --- 0.00772 0.01095 0.03299 0.03556 0.04288 Eigenvalues --- 0.04766 0.04842 0.04925 0.05342 0.05456 Eigenvalues --- 0.05515 0.05573 0.05577 0.06120 0.06503 Eigenvalues --- 0.08395 0.08651 0.11727 0.12233 0.12431 Eigenvalues --- 0.14052 0.15744 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16259 0.16527 Eigenvalues --- 0.21945 0.21970 0.22547 0.26525 0.28803 Eigenvalues --- 0.28844 0.29170 0.30288 0.31111 0.33936 Eigenvalues --- 0.34027 0.34054 0.34130 0.34150 0.34187 Eigenvalues --- 0.34215 0.34255 0.34316 0.34419 0.34434 Eigenvalues --- 0.35478 0.37212 0.38761 0.53215 0.54772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.05984745D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92245 0.07755 Iteration 1 RMS(Cart)= 0.00851212 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00003908 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05839 0.00028 0.00005 0.00060 0.00065 2.05904 R2 2.06020 0.00026 0.00007 0.00049 0.00055 2.06076 R3 2.06326 0.00018 0.00003 0.00038 0.00042 2.06368 R4 2.88306 0.00064 -0.00020 0.00252 0.00232 2.88538 R5 2.89026 -0.00028 -0.00034 -0.00004 -0.00038 2.88988 R6 2.88424 0.00050 -0.00024 0.00222 0.00197 2.88621 R7 2.70323 -0.00025 0.00024 -0.00127 -0.00103 2.70221 R8 2.06214 0.00019 0.00005 0.00038 0.00043 2.06257 R9 2.06526 0.00034 0.00005 0.00078 0.00083 2.06609 R10 2.87920 0.00017 -0.00016 0.00092 0.00076 2.87995 R11 2.06084 0.00031 0.00005 0.00067 0.00072 2.06156 R12 2.05975 0.00044 0.00010 0.00090 0.00099 2.06075 R13 2.85626 0.00053 -0.00019 0.00208 0.00189 2.85815 R14 2.05639 0.00046 0.00001 0.00121 0.00121 2.05760 R15 2.05904 0.00014 0.00001 0.00033 0.00033 2.05937 R16 2.74323 -0.00053 0.00027 -0.00211 -0.00184 2.74140 R17 2.06022 0.00024 0.00006 0.00046 0.00052 2.06074 R18 2.05595 0.00042 0.00009 0.00086 0.00095 2.05690 R19 2.06309 0.00025 0.00005 0.00053 0.00058 2.06367 R20 1.80930 0.00051 0.00011 0.00055 0.00066 1.80996 R21 2.45961 -0.00056 0.00062 -0.00257 -0.00194 2.45766 A1 1.89728 -0.00008 0.00007 -0.00042 -0.00035 1.89694 A2 1.89181 -0.00003 0.00007 -0.00056 -0.00048 1.89133 A3 1.92451 0.00011 -0.00003 0.00073 0.00070 1.92521 A4 1.88212 -0.00001 0.00007 -0.00032 -0.00025 1.88187 A5 1.93704 0.00010 -0.00005 0.00075 0.00071 1.93774 A6 1.92981 -0.00008 -0.00013 -0.00024 -0.00037 1.92944 A7 1.91102 0.00010 0.00011 0.00002 0.00014 1.91115 A8 1.92323 0.00011 0.00022 0.00094 0.00116 1.92439 A9 1.91030 0.00008 0.00005 0.00214 0.00219 1.91250 A10 1.95875 -0.00027 -0.00015 -0.00248 -0.00263 1.95611 A11 1.84282 -0.00013 -0.00021 -0.00146 -0.00167 1.84114 A12 1.91582 0.00009 -0.00003 0.00085 0.00081 1.91664 A13 1.89288 0.00016 -0.00007 -0.00024 -0.00031 1.89257 A14 1.87421 0.00018 0.00023 0.00018 0.00041 1.87462 A15 2.00527 -0.00072 -0.00059 -0.00174 -0.00233 2.00294 A16 1.86563 -0.00011 0.00023 -0.00012 0.00011 1.86574 A17 1.91735 0.00023 0.00003 0.00047 0.00050 1.91785 A18 1.90315 0.00030 0.00023 0.00154 0.00177 1.90492 A19 1.91267 0.00005 0.00000 -0.00016 -0.00015 1.91252 A20 1.94059 -0.00010 0.00006 -0.00073 -0.00067 1.93992 A21 1.97169 -0.00005 -0.00022 0.00045 0.00023 1.97192 A22 1.87144 -0.00003 0.00010 -0.00062 -0.00053 1.87092 A23 1.88075 -0.00005 -0.00005 -0.00052 -0.00057 1.88018 A24 1.88302 0.00018 0.00012 0.00155 0.00167 1.88469 A25 1.95523 -0.00020 -0.00003 -0.00062 -0.00065 1.95458 A26 1.95591 0.00017 0.00040 -0.00034 0.00006 1.95597 A27 1.94988 0.00020 -0.00030 0.00177 0.00146 1.95135 A28 1.91923 -0.00002 0.00033 -0.00141 -0.00107 1.91815 A29 1.86729 0.00013 0.00004 0.00175 0.00179 1.86909 A30 1.80899 -0.00029 -0.00048 -0.00110 -0.00158 1.80741 A31 1.93629 0.00012 -0.00008 0.00080 0.00072 1.93701 A32 1.93884 -0.00025 -0.00012 -0.00136 -0.00149 1.93735 A33 1.92326 0.00011 -0.00005 0.00106 0.00101 1.92428 A34 1.89701 0.00000 0.00003 -0.00067 -0.00064 1.89637 A35 1.88186 -0.00006 0.00007 -0.00007 0.00000 1.88187 A36 1.88484 0.00009 0.00016 0.00024 0.00040 1.88524 A37 1.89501 0.00017 -0.00060 0.00254 0.00194 1.89695 A38 1.94925 -0.00069 -0.00123 0.00075 -0.00049 1.94876 D1 1.00791 0.00005 0.00060 -0.00685 -0.00624 1.00167 D2 -3.11279 -0.00014 0.00064 -0.00932 -0.00869 -3.12147 D3 -1.00438 0.00010 0.00077 -0.00630 -0.00554 -1.00991 D4 -1.09550 0.00002 0.00056 -0.00729 -0.00673 -1.10223 D5 1.06699 -0.00018 0.00060 -0.00977 -0.00917 1.05781 D6 -3.10779 0.00006 0.00073 -0.00675 -0.00602 -3.11381 D7 3.09979 0.00002 0.00059 -0.00722 -0.00663 3.09316 D8 -1.02090 -0.00017 0.00062 -0.00970 -0.00907 -1.02998 D9 1.08751 0.00007 0.00075 -0.00668 -0.00592 1.08158 D10 1.02175 0.00000 0.00106 -0.01104 -0.00998 1.01177 D11 -0.98854 -0.00004 0.00071 -0.01087 -0.01016 -0.99870 D12 -3.10875 -0.00008 0.00063 -0.01184 -0.01121 -3.11995 D13 -1.11976 -0.00003 0.00080 -0.01057 -0.00976 -1.12952 D14 -3.13004 -0.00007 0.00045 -0.01040 -0.00994 -3.13999 D15 1.03293 -0.00011 0.00038 -0.01137 -0.01099 1.02194 D16 3.07674 0.00008 0.00106 -0.00931 -0.00825 3.06849 D17 1.06645 0.00004 0.00071 -0.00914 -0.00843 1.05802 D18 -1.05376 0.00000 0.00063 -0.01011 -0.00948 -1.06324 D19 -1.13639 0.00004 0.00187 0.00408 0.00595 -1.13045 D20 3.03461 0.00013 0.00197 0.00531 0.00728 3.04189 D21 0.94644 0.00011 0.00187 0.00519 0.00707 0.95351 D22 0.99819 0.00007 0.00207 0.00306 0.00513 1.00332 D23 -1.11398 0.00016 0.00217 0.00429 0.00646 -1.10753 D24 3.08102 0.00014 0.00207 0.00418 0.00625 3.08727 D25 3.04170 -0.00019 0.00169 0.00027 0.00196 3.04366 D26 0.92952 -0.00010 0.00179 0.00150 0.00329 0.93281 D27 -1.15866 -0.00012 0.00169 0.00139 0.00308 -1.15558 D28 -1.08346 -0.00008 0.00006 -0.00399 -0.00394 -1.08740 D29 -3.13893 -0.00018 0.00001 -0.00430 -0.00428 3.13998 D30 1.02944 0.00016 0.00034 -0.00094 -0.00060 1.02885 D31 0.91822 0.00004 0.00128 -0.00148 -0.00020 0.91802 D32 -1.14760 0.00010 0.00113 -0.00016 0.00096 -1.14664 D33 3.01546 -0.00003 0.00108 -0.00196 -0.00088 3.01458 D34 3.05780 -0.00009 0.00079 -0.00269 -0.00191 3.05590 D35 0.99198 -0.00003 0.00063 -0.00138 -0.00075 0.99123 D36 -1.12814 -0.00016 0.00059 -0.00317 -0.00259 -1.13073 D37 -1.18616 0.00007 0.00121 -0.00168 -0.00047 -1.18662 D38 3.03121 0.00013 0.00105 -0.00036 0.00069 3.03190 D39 0.91108 0.00001 0.00101 -0.00216 -0.00115 0.90994 D40 -3.10714 0.00005 -0.00002 0.00020 0.00018 -3.10696 D41 -0.94025 0.00001 0.00070 -0.00239 -0.00169 -0.94194 D42 1.08116 -0.00012 0.00016 -0.00285 -0.00269 1.07847 D43 -0.99172 0.00005 -0.00019 -0.00008 -0.00026 -0.99198 D44 1.17517 0.00001 0.00054 -0.00266 -0.00213 1.17304 D45 -3.08660 -0.00012 -0.00001 -0.00312 -0.00313 -3.08973 D46 1.02372 0.00009 -0.00004 -0.00028 -0.00032 1.02340 D47 -3.09258 0.00004 0.00069 -0.00287 -0.00219 -3.09477 D48 -1.07116 -0.00008 0.00014 -0.00333 -0.00319 -1.07435 D49 1.24174 -0.00012 0.00107 -0.00980 -0.00873 1.23301 D50 -0.90403 -0.00009 0.00127 -0.01131 -0.01004 -0.91407 D51 -2.93215 0.00001 0.00110 -0.00996 -0.00885 -2.94101 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.027931 0.001800 NO RMS Displacement 0.008517 0.001200 NO Predicted change in Energy=-1.401943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.522642 -0.389541 1.977465 2 6 0 2.559510 0.406093 1.233940 3 1 0 2.238429 1.337102 1.702271 4 1 0 3.596633 0.532161 0.916047 5 6 0 1.671885 0.058303 0.041245 6 6 0 0.240199 -0.180452 0.522811 7 1 0 -0.106719 0.719481 1.033757 8 1 0 0.275265 -0.977080 1.270820 9 6 0 -0.745758 -0.566980 -0.573124 10 1 0 -0.352144 -1.413947 -1.136897 11 1 0 -0.889792 0.251399 -1.279311 12 6 0 -2.102341 -0.962989 -0.034221 13 1 0 -2.782668 -1.268916 -0.827395 14 1 0 -2.030906 -1.749217 0.717010 15 6 0 1.746585 1.160944 -1.012936 16 1 0 1.334437 2.095339 -0.630541 17 1 0 1.198609 0.880268 -1.910541 18 1 0 2.785482 1.344524 -1.294995 19 8 0 2.096245 -1.183945 -0.525748 20 1 0 2.993605 -1.084694 -0.845516 21 8 0 -2.739693 0.129407 0.676371 22 8 0 -3.121086 1.071819 -0.134681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089597 0.000000 3 H 1.771384 1.090505 0.000000 4 H 1.769068 1.092050 1.763744 0.000000 5 C 2.161782 1.526879 2.171475 2.166674 0.000000 6 C 2.714642 2.495785 2.772546 3.453708 1.529259 7 H 3.005670 2.692037 2.515569 3.709954 2.141417 8 H 2.428014 2.670637 3.065224 3.665400 2.129418 9 C 4.149630 3.890650 4.208126 4.720393 2.571659 10 H 4.360396 4.172666 4.726543 4.857443 2.766267 11 H 4.760473 4.270603 4.455822 5.002643 2.888485 12 C 5.076041 5.021502 5.210385 5.967980 3.910693 13 H 6.065217 5.966039 6.196931 6.854119 4.728540 14 H 4.916529 5.097499 5.359414 6.075648 4.175458 15 C 3.456699 2.505814 2.765012 2.745728 1.527317 16 H 3.793173 2.798329 2.614218 3.154836 2.171332 17 H 4.299078 3.458997 3.787127 3.723077 2.170043 18 H 3.712824 2.706886 3.046789 2.491306 2.163331 19 O 2.660634 2.416473 3.367486 2.697213 1.429945 20 H 2.945211 2.595192 3.595358 2.465962 1.959523 21 O 5.445579 5.335635 5.224242 6.353636 4.457630 22 O 6.200677 5.880943 5.671787 6.820778 4.902115 6 7 8 9 10 6 C 0.000000 7 H 1.091465 0.000000 8 H 1.093326 1.755115 0.000000 9 C 1.524005 2.155324 2.147277 0.000000 10 H 2.151049 3.053438 2.526182 1.090928 0.000000 11 H 2.170489 2.486481 3.060994 1.090500 1.755769 12 C 2.531827 2.820247 2.712258 1.512467 2.117179 13 H 3.485045 3.818156 3.720031 2.169416 2.454439 14 H 2.767067 3.145996 2.494258 2.171114 2.523415 15 C 2.535165 2.796173 3.457090 3.064463 3.324168 16 H 2.776112 2.596113 3.765206 3.379120 3.926326 17 H 2.822212 3.224690 3.797810 2.768353 2.875201 18 H 3.479718 3.765448 4.274862 4.079780 4.180772 19 O 2.356138 3.302747 2.566402 2.908587 2.533972 20 H 3.204874 4.049534 3.446713 3.784847 3.374514 21 O 2.999892 2.721850 3.266138 2.453971 3.371984 22 O 3.646740 3.252045 4.208161 2.918917 3.853636 11 12 13 14 15 11 H 0.000000 12 C 2.120204 0.000000 13 H 2.469527 1.088835 0.000000 14 H 3.047935 1.089773 1.783542 0.000000 15 C 2.801556 4.503689 5.143227 5.072592 0.000000 16 H 2.961116 4.639010 5.320480 5.284131 1.090498 17 H 2.270539 4.220717 4.652178 4.924224 1.088463 18 H 3.834424 5.550224 6.168713 6.067701 1.092047 19 O 3.397718 4.233031 4.888968 4.347109 2.420355 20 H 4.129661 5.161558 5.779238 5.303659 2.574098 21 O 2.694756 1.450686 2.053891 2.008298 4.903522 22 O 2.638549 2.277801 2.464431 3.141992 4.947070 16 17 18 19 20 16 H 0.000000 17 H 1.770098 0.000000 18 H 1.763733 1.764256 0.000000 19 O 3.368240 2.642797 2.731290 0.000000 20 H 3.593280 2.866594 2.479203 0.957788 0.000000 21 O 4.708656 4.771387 5.990856 5.153280 6.054824 22 O 4.598386 4.674413 6.025633 5.697539 6.522675 21 22 21 O 0.000000 22 O 1.300540 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 2.495510 -0.221099 2.009812 2 6 0 2.536239 0.512542 1.205241 3 1 0 2.208828 1.476984 1.594928 4 1 0 3.575559 0.616237 0.886440 5 6 0 1.659274 0.067344 0.037299 6 6 0 0.224384 -0.136895 0.525165 7 1 0 -0.129124 0.799898 0.959616 8 1 0 0.255554 -0.870925 1.334851 9 6 0 -0.751589 -0.613288 -0.544001 10 1 0 -0.351103 -1.501359 -1.034984 11 1 0 -0.892122 0.145407 -1.314601 12 6 0 -2.111414 -0.969429 0.014207 13 1 0 -2.784445 -1.340198 -0.757234 14 1 0 -2.043931 -1.692711 0.826558 15 6 0 1.739515 1.082248 -1.101221 16 1 0 1.321728 2.042875 -0.798179 17 1 0 1.199609 0.728729 -1.977736 18 1 0 2.780162 1.246146 -1.388898 19 8 0 2.091610 -1.214891 -0.424980 20 1 0 2.991261 -1.138548 -0.744600 21 8 0 -2.757491 0.174222 0.629949 22 8 0 -3.134861 1.047348 -0.256982 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0904033 0.7394778 0.7157120 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 488.1769627033 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 = 488.1624654901 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r014-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007241 -0.000012 0.000014 Ang= 0.83 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046902024 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003370 -0.000058641 0.000030724 2 6 -0.000051694 -0.000002284 -0.000115065 3 1 -0.000051604 0.000024720 -0.000026072 4 1 0.000045030 -0.000024696 -0.000055930 5 6 0.000101192 -0.000144498 -0.000105233 6 6 -0.000176806 0.000030218 0.000059959 7 1 -0.000037056 0.000046408 0.000006566 8 1 0.000026985 -0.000013148 0.000018729 9 6 -0.000032917 0.000041756 -0.000083543 10 1 -0.000017514 -0.000099604 0.000005957 11 1 -0.000015720 0.000024533 0.000041874 12 6 0.000095452 0.000139905 0.000033920 13 1 -0.000013253 -0.000033421 -0.000090461 14 1 -0.000002897 -0.000007032 0.000043382 15 6 0.000132170 0.000042533 0.000047588 16 1 -0.000035856 0.000017919 0.000040590 17 1 -0.000003367 -0.000050672 -0.000024892 18 1 0.000059858 0.000003185 0.000015513 19 8 -0.000174780 0.000096138 0.000178701 20 1 0.000120308 0.000081503 -0.000079945 21 8 0.000123819 -0.000498402 0.000462710 22 8 -0.000094718 0.000383580 -0.000405072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498402 RMS 0.000129441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558242 RMS 0.000076026 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= -1.28D-05 DEPred=-1.40D-05 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 6.6894D-01 1.3534D-01 Trust test= 9.11D-01 RLast= 4.51D-02 DXMaxT set to 3.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.00272 0.00296 0.00320 0.00476 Eigenvalues --- 0.00709 0.01082 0.03329 0.03544 0.04313 Eigenvalues --- 0.04768 0.04861 0.04900 0.05352 0.05462 Eigenvalues --- 0.05508 0.05569 0.05571 0.06330 0.06682 Eigenvalues --- 0.08425 0.08629 0.11730 0.12139 0.12410 Eigenvalues --- 0.13912 0.15772 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16229 0.16363 0.16622 Eigenvalues --- 0.21833 0.21978 0.22804 0.26653 0.28685 Eigenvalues --- 0.28859 0.29665 0.30619 0.30955 0.33890 Eigenvalues --- 0.33949 0.34027 0.34089 0.34130 0.34181 Eigenvalues --- 0.34188 0.34254 0.34318 0.34355 0.34437 Eigenvalues --- 0.34733 0.36912 0.38604 0.53855 0.58122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.17277139D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89362 0.09442 0.01196 Iteration 1 RMS(Cart)= 0.00362737 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00006 -0.00006 0.00030 0.00024 2.05928 R2 2.06076 0.00003 -0.00005 0.00018 0.00013 2.06089 R3 2.06368 0.00006 -0.00004 0.00023 0.00019 2.06387 R4 2.88538 -0.00018 -0.00028 0.00001 -0.00026 2.88512 R5 2.88988 0.00016 -0.00001 0.00044 0.00043 2.89031 R6 2.88621 -0.00004 -0.00025 0.00036 0.00011 2.88632 R7 2.70221 -0.00021 0.00015 -0.00077 -0.00062 2.70158 R8 2.06257 0.00005 -0.00004 0.00022 0.00018 2.06276 R9 2.06609 0.00002 -0.00008 0.00024 0.00016 2.06625 R10 2.87995 -0.00002 -0.00011 0.00012 0.00001 2.87996 R11 2.06156 0.00007 -0.00007 0.00033 0.00026 2.06181 R12 2.06075 -0.00001 -0.00009 0.00019 0.00010 2.06085 R13 2.85815 -0.00008 -0.00023 0.00022 -0.00001 2.85814 R14 2.05760 0.00008 -0.00013 0.00049 0.00036 2.05796 R15 2.05937 0.00003 -0.00003 0.00016 0.00012 2.05950 R16 2.74140 -0.00007 0.00024 -0.00066 -0.00043 2.74097 R17 2.06074 0.00004 -0.00005 0.00022 0.00017 2.06091 R18 2.05690 0.00004 -0.00009 0.00029 0.00020 2.05710 R19 2.06367 0.00005 -0.00005 0.00026 0.00021 2.06387 R20 1.80996 0.00015 -0.00005 0.00037 0.00031 1.81027 R21 2.45766 0.00056 0.00030 0.00024 0.00054 2.45821 A1 1.89694 0.00004 0.00005 0.00018 0.00022 1.89716 A2 1.89133 0.00002 0.00006 -0.00007 -0.00001 1.89132 A3 1.92521 0.00001 -0.00008 0.00021 0.00014 1.92534 A4 1.88187 0.00006 0.00004 0.00026 0.00030 1.88217 A5 1.93774 -0.00007 -0.00008 -0.00018 -0.00026 1.93748 A6 1.92944 -0.00005 0.00002 -0.00039 -0.00037 1.92906 A7 1.91115 0.00000 0.00000 0.00005 0.00005 1.91120 A8 1.92439 -0.00009 -0.00009 -0.00050 -0.00059 1.92381 A9 1.91250 0.00001 -0.00023 0.00013 -0.00009 1.91240 A10 1.95611 0.00010 0.00026 0.00029 0.00054 1.95666 A11 1.84114 -0.00002 0.00015 -0.00011 0.00003 1.84118 A12 1.91664 0.00000 -0.00009 0.00016 0.00007 1.91671 A13 1.89257 0.00002 0.00002 0.00039 0.00041 1.89299 A14 1.87462 -0.00004 -0.00001 -0.00050 -0.00051 1.87411 A15 2.00294 0.00003 0.00016 -0.00038 -0.00022 2.00272 A16 1.86574 0.00001 0.00002 0.00006 0.00009 1.86583 A17 1.91785 -0.00001 -0.00005 0.00034 0.00029 1.91814 A18 1.90492 0.00000 -0.00015 0.00009 -0.00006 1.90486 A19 1.91252 0.00004 0.00002 0.00012 0.00014 1.91266 A20 1.93992 -0.00001 0.00008 -0.00015 -0.00007 1.93985 A21 1.97192 -0.00004 -0.00006 -0.00020 -0.00026 1.97166 A22 1.87092 0.00002 0.00007 0.00040 0.00047 1.87139 A23 1.88018 -0.00005 0.00005 -0.00070 -0.00065 1.87954 A24 1.88469 0.00003 -0.00016 0.00054 0.00038 1.88507 A25 1.95458 -0.00008 0.00006 -0.00063 -0.00057 1.95401 A26 1.95597 0.00003 0.00006 0.00014 0.00019 1.95617 A27 1.95135 0.00005 -0.00020 0.00056 0.00036 1.95171 A28 1.91815 0.00002 0.00017 -0.00021 -0.00004 1.91811 A29 1.86909 0.00003 -0.00018 0.00071 0.00053 1.86961 A30 1.80741 -0.00004 0.00009 -0.00053 -0.00044 1.80697 A31 1.93701 -0.00004 -0.00009 -0.00001 -0.00010 1.93691 A32 1.93735 -0.00003 0.00014 -0.00052 -0.00038 1.93697 A33 1.92428 -0.00002 -0.00012 0.00010 -0.00001 1.92427 A34 1.89637 0.00004 0.00007 0.00009 0.00016 1.89653 A35 1.88187 0.00003 0.00001 0.00015 0.00016 1.88203 A36 1.88524 0.00003 -0.00002 0.00021 0.00020 1.88544 A37 1.89695 -0.00010 -0.00030 -0.00001 -0.00031 1.89664 A38 1.94876 -0.00020 -0.00014 -0.00065 -0.00079 1.94798 D1 1.00167 -0.00002 0.00076 -0.00189 -0.00114 1.00053 D2 -3.12147 0.00005 0.00102 -0.00183 -0.00081 -3.12228 D3 -1.00991 -0.00001 0.00071 -0.00186 -0.00115 -1.01107 D4 -1.10223 -0.00003 0.00080 -0.00214 -0.00134 -1.10357 D5 1.05781 0.00004 0.00107 -0.00208 -0.00101 1.05680 D6 -3.11381 -0.00002 0.00075 -0.00211 -0.00135 -3.11517 D7 3.09316 -0.00003 0.00080 -0.00210 -0.00130 3.09186 D8 -1.02998 0.00004 0.00106 -0.00204 -0.00098 -1.03095 D9 1.08158 -0.00002 0.00075 -0.00206 -0.00132 1.08026 D10 1.01177 -0.00001 0.00123 0.00385 0.00508 1.01685 D11 -0.99870 -0.00001 0.00119 0.00384 0.00503 -0.99367 D12 -3.11995 0.00001 0.00129 0.00433 0.00562 -3.11433 D13 -1.12952 0.00004 0.00116 0.00426 0.00542 -1.12410 D14 -3.13999 0.00004 0.00113 0.00424 0.00537 -3.13461 D15 1.02194 0.00006 0.00123 0.00474 0.00596 1.02791 D16 3.06849 0.00000 0.00104 0.00397 0.00501 3.07350 D17 1.05802 0.00000 0.00101 0.00396 0.00496 1.06299 D18 -1.06324 0.00002 0.00111 0.00445 0.00556 -1.05768 D19 -1.13045 -0.00003 -0.00034 -0.00334 -0.00368 -1.13413 D20 3.04189 -0.00003 -0.00047 -0.00309 -0.00356 3.03833 D21 0.95351 -0.00003 -0.00046 -0.00309 -0.00355 0.94996 D22 1.00332 -0.00002 -0.00023 -0.00343 -0.00366 0.99966 D23 -1.10753 -0.00003 -0.00035 -0.00318 -0.00354 -1.11106 D24 3.08727 -0.00003 -0.00034 -0.00318 -0.00353 3.08375 D25 3.04366 0.00002 0.00005 -0.00329 -0.00324 3.04042 D26 0.93281 0.00002 -0.00007 -0.00304 -0.00312 0.92969 D27 -1.15558 0.00002 -0.00007 -0.00304 -0.00311 -1.15868 D28 -1.08740 0.00001 0.00043 -0.00296 -0.00253 -1.08993 D29 3.13998 0.00001 0.00046 -0.00302 -0.00257 3.13741 D30 1.02885 -0.00011 0.00012 -0.00339 -0.00327 1.02557 D31 0.91802 0.00000 0.00022 -0.00334 -0.00312 0.91490 D32 -1.14664 -0.00005 0.00007 -0.00382 -0.00375 -1.15039 D33 3.01458 -0.00006 0.00026 -0.00428 -0.00402 3.01057 D34 3.05590 0.00004 0.00032 -0.00283 -0.00251 3.05339 D35 0.99123 -0.00001 0.00018 -0.00332 -0.00314 0.98810 D36 -1.13073 -0.00002 0.00037 -0.00377 -0.00340 -1.13413 D37 -1.18662 0.00004 0.00024 -0.00251 -0.00227 -1.18890 D38 3.03190 -0.00001 0.00009 -0.00299 -0.00290 3.02899 D39 0.90994 -0.00002 0.00028 -0.00344 -0.00317 0.90677 D40 -3.10696 0.00000 -0.00002 -0.00057 -0.00059 -3.10755 D41 -0.94194 -0.00001 0.00029 -0.00122 -0.00093 -0.94288 D42 1.07847 -0.00002 0.00031 -0.00144 -0.00113 1.07734 D43 -0.99198 0.00000 0.00000 -0.00102 -0.00103 -0.99300 D44 1.17304 -0.00001 0.00031 -0.00168 -0.00137 1.17167 D45 -3.08973 -0.00002 0.00033 -0.00189 -0.00156 -3.09129 D46 1.02340 0.00002 0.00003 -0.00064 -0.00061 1.02280 D47 -3.09477 0.00001 0.00034 -0.00129 -0.00095 -3.09572 D48 -1.07435 0.00000 0.00036 -0.00151 -0.00115 -1.07550 D49 1.23301 -0.00006 0.00109 -0.00621 -0.00512 1.22790 D50 -0.91407 -0.00001 0.00126 -0.00626 -0.00500 -0.91907 D51 -2.94101 -0.00003 0.00111 -0.00608 -0.00497 -2.94597 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012812 0.001800 NO RMS Displacement 0.003628 0.001200 NO Predicted change in Energy=-2.017753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.519983 -0.391692 1.977100 2 6 0 2.559495 0.403992 1.233578 3 1 0 2.241278 1.336134 1.701766 4 1 0 3.597095 0.526499 0.915502 5 6 0 1.671025 0.059393 0.040765 6 6 0 0.238581 -0.176414 0.522244 7 1 0 -0.108446 0.725642 1.029567 8 1 0 0.273009 -0.970300 1.273314 9 6 0 -0.746458 -0.567126 -0.573044 10 1 0 -0.351365 -1.414844 -1.134915 11 1 0 -0.892122 0.249680 -1.280800 12 6 0 -2.102006 -0.965264 -0.033119 13 1 0 -2.781672 -1.273576 -0.826198 14 1 0 -2.028883 -1.750660 0.718915 15 6 0 1.749200 1.163051 -1.012185 16 1 0 1.336208 2.097257 -0.629981 17 1 0 1.203490 0.883081 -1.911520 18 1 0 2.789079 1.346444 -1.291149 19 8 0 2.092387 -1.183080 -0.527141 20 1 0 2.989312 -1.084677 -0.848879 21 8 0 -2.741370 0.126020 0.676915 22 8 0 -3.119399 1.069522 -0.134903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089724 0.000000 3 H 1.771685 1.090574 0.000000 4 H 1.769247 1.092151 1.764075 0.000000 5 C 2.161851 1.526739 2.171217 2.166356 0.000000 6 C 2.714359 2.495899 2.773062 3.453746 1.529485 7 H 3.009135 2.694994 2.519079 3.712641 2.141993 8 H 2.424664 2.668010 3.062237 3.663057 2.129294 9 C 4.147728 3.890538 4.209956 4.719983 2.571675 10 H 4.356158 4.170255 4.726144 4.854210 2.765078 11 H 4.761064 4.273123 4.460301 5.005342 2.890064 12 C 5.072746 5.020855 5.212521 5.966992 3.910389 13 H 6.061662 5.965315 6.199292 6.852916 4.728101 14 H 4.911416 5.095157 5.359904 6.072539 4.174386 15 C 3.456465 2.505235 2.763626 2.745158 1.527375 16 H 3.793819 2.799363 2.614480 3.157121 2.171381 17 H 4.298787 3.458312 3.786569 3.721365 2.169901 18 H 3.711466 2.704658 3.042653 2.488878 2.163456 19 O 2.660894 2.416013 3.366992 2.695928 1.429616 20 H 2.947313 2.595671 3.595229 2.465427 1.959144 21 O 5.444295 5.337258 5.228908 6.355584 4.458515 22 O 6.196639 5.879244 5.672856 6.819789 4.898917 6 7 8 9 10 6 C 0.000000 7 H 1.091563 0.000000 8 H 1.093410 1.755317 0.000000 9 C 1.524012 2.155613 2.147300 0.000000 10 H 2.151259 3.053796 2.527257 1.091065 0.000000 11 H 2.170487 2.485656 3.060944 1.090555 1.756230 12 C 2.531612 2.821834 2.710625 1.512462 2.116795 13 H 3.484822 3.819276 3.719005 2.169159 2.453906 14 H 2.767367 3.149072 2.492995 2.171295 2.522603 15 C 2.535864 2.794803 3.457431 3.068333 3.327608 16 H 2.775246 2.592770 3.763354 3.382260 3.929086 17 H 2.824321 3.224277 3.800524 2.774332 2.881171 18 H 3.480307 3.763877 4.274855 4.083803 4.184675 19 O 2.356095 3.303063 2.568473 2.905262 2.528839 20 H 3.204909 4.049929 3.448926 3.781524 3.369117 21 O 2.999249 2.723270 3.262528 2.454083 3.371812 22 O 3.641459 3.246549 4.201473 2.915721 3.851508 11 12 13 14 15 11 H 0.000000 12 C 2.120523 0.000000 13 H 2.469285 1.089025 0.000000 14 H 3.048352 1.089839 1.783725 0.000000 15 C 2.807665 4.507780 5.147867 5.075463 0.000000 16 H 2.966912 4.642909 5.325219 5.286760 1.090589 17 H 2.278288 4.227419 4.659464 4.929911 1.088571 18 H 3.841125 5.554219 6.173650 6.070023 1.092155 19 O 3.395305 4.228999 4.884063 4.342772 2.420201 20 H 4.127057 5.157640 5.774119 5.299415 2.572319 21 O 2.695860 1.450461 2.054225 2.007817 4.908535 22 O 2.635523 2.277236 2.466183 3.141919 4.947891 16 17 18 19 20 16 H 0.000000 17 H 1.770362 0.000000 18 H 1.764001 1.764556 0.000000 19 O 3.367936 2.641148 2.732687 0.000000 20 H 3.592405 2.861894 2.479122 0.957953 0.000000 21 O 4.713852 4.778605 5.995714 5.150602 6.052649 22 O 4.599324 4.677446 6.026915 5.691290 6.516647 21 22 21 O 0.000000 22 O 1.300827 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 2.492302 -0.230601 2.009959 2 6 0 2.536659 0.505155 1.207342 3 1 0 2.212881 1.470012 1.599221 4 1 0 3.576678 0.605136 0.889287 5 6 0 1.658849 0.067007 0.037553 6 6 0 0.222827 -0.134218 0.524043 7 1 0 -0.130036 0.803607 0.957033 8 1 0 0.252341 -0.867418 1.334656 9 6 0 -0.752286 -0.611014 -0.545738 10 1 0 -0.350995 -1.498777 -1.036926 11 1 0 -0.893435 0.148127 -1.315862 12 6 0 -2.111619 -0.969366 0.012239 13 1 0 -2.784054 -1.339853 -0.760126 14 1 0 -2.043436 -1.693935 0.823473 15 6 0 1.743926 1.085920 -1.097107 16 1 0 1.326095 2.045943 -0.791893 17 1 0 1.206285 0.735777 -1.976498 18 1 0 2.785788 1.249641 -1.380872 19 8 0 2.087153 -1.214727 -0.428833 20 1 0 2.986575 -1.139400 -0.749830 21 8 0 -2.758845 0.172126 0.630244 22 8 0 -3.131699 1.048957 -0.255362 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0905002 0.7397554 0.7159685 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 488.2098317999 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 = 488.1953339538 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r014-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001486 0.000132 0.000350 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046903816 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012187 0.000013799 -0.000018898 2 6 -0.000009542 -0.000007676 -0.000010644 3 1 -0.000012580 -0.000014719 -0.000011584 4 1 -0.000015054 -0.000003929 -0.000004970 5 6 0.000015574 0.000001762 -0.000035098 6 6 -0.000037317 -0.000010790 0.000042210 7 1 0.000009733 -0.000018361 -0.000017321 8 1 -0.000014137 0.000015955 -0.000014442 9 6 -0.000000981 -0.000004406 -0.000067092 10 1 -0.000018141 0.000015829 0.000046043 11 1 0.000000184 -0.000026613 0.000040707 12 6 0.000077789 0.000011794 -0.000012320 13 1 0.000004782 0.000014155 0.000024833 14 1 0.000031711 -0.000010282 -0.000022060 15 6 0.000004667 0.000019478 0.000004170 16 1 0.000012718 -0.000027977 0.000000282 17 1 -0.000019049 -0.000007792 0.000017878 18 1 -0.000015620 -0.000011728 0.000011335 19 8 0.000078355 -0.000016787 0.000050864 20 1 -0.000029695 0.000021501 -0.000016368 21 8 0.000030807 -0.000243096 0.000178054 22 8 -0.000106391 0.000289884 -0.000185579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289884 RMS 0.000062890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356995 RMS 0.000042616 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= -1.79D-06 DEPred=-2.02D-06 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 6.6894D-01 7.2483D-02 Trust test= 8.88D-01 RLast= 2.42D-02 DXMaxT set to 3.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.00289 0.00296 0.00399 0.00457 Eigenvalues --- 0.00611 0.01041 0.03472 0.03544 0.04320 Eigenvalues --- 0.04760 0.04808 0.04904 0.05338 0.05462 Eigenvalues --- 0.05508 0.05572 0.05573 0.06296 0.06683 Eigenvalues --- 0.08421 0.08637 0.11699 0.12098 0.12407 Eigenvalues --- 0.14094 0.15684 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16045 0.16167 0.16341 0.16991 Eigenvalues --- 0.21510 0.22010 0.22973 0.26918 0.28822 Eigenvalues --- 0.28865 0.29638 0.30890 0.31451 0.33940 Eigenvalues --- 0.34014 0.34027 0.34129 0.34159 0.34174 Eigenvalues --- 0.34219 0.34245 0.34317 0.34434 0.34576 Eigenvalues --- 0.35310 0.37643 0.38811 0.52387 0.57466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.55018956D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90884 0.10375 -0.01786 0.00526 Iteration 1 RMS(Cart)= 0.00265084 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000443 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 2.05928 -0.00002 -0.00001 0.00005 0.00004 2.05932 R2 2.06089 -0.00001 0.00000 0.00003 0.00003 2.06091 R3 2.06387 -0.00001 -0.00001 0.00006 0.00005 2.06391 R4 2.88512 -0.00005 0.00004 -0.00019 -0.00015 2.88497 R5 2.89031 0.00002 -0.00007 0.00033 0.00026 2.89057 R6 2.88632 -0.00004 0.00000 0.00001 0.00000 2.88632 R7 2.70158 0.00000 0.00006 -0.00029 -0.00023 2.70135 R8 2.06276 -0.00003 -0.00001 0.00002 0.00001 2.06277 R9 2.06625 -0.00002 0.00000 0.00002 0.00002 2.06627 R10 2.87996 -0.00003 0.00000 -0.00001 -0.00001 2.87996 R11 2.06181 -0.00004 -0.00001 0.00001 0.00000 2.06182 R12 2.06085 -0.00005 0.00001 -0.00007 -0.00006 2.06079 R13 2.85814 -0.00006 0.00001 -0.00009 -0.00008 2.85806 R14 2.05796 -0.00002 -0.00002 0.00012 0.00010 2.05806 R15 2.05950 -0.00001 -0.00001 0.00005 0.00005 2.05954 R16 2.74097 0.00006 0.00003 -0.00005 -0.00002 2.74095 R17 2.06091 -0.00003 0.00000 0.00001 0.00000 2.06092 R18 2.05710 0.00000 0.00000 0.00009 0.00009 2.05719 R19 2.06387 -0.00002 -0.00001 0.00005 0.00004 2.06391 R20 1.81027 -0.00002 -0.00001 0.00011 0.00010 1.81037 R21 2.45821 0.00036 -0.00003 0.00068 0.00064 2.45885 A1 1.89716 0.00001 -0.00002 0.00013 0.00011 1.89727 A2 1.89132 0.00000 0.00000 -0.00004 -0.00004 1.89128 A3 1.92534 0.00001 -0.00001 0.00014 0.00014 1.92548 A4 1.88217 0.00002 -0.00003 0.00019 0.00016 1.88234 A5 1.93748 -0.00002 0.00003 -0.00020 -0.00017 1.93731 A6 1.92906 -0.00001 0.00002 -0.00021 -0.00019 1.92888 A7 1.91120 0.00002 0.00000 0.00010 0.00011 1.91131 A8 1.92381 0.00001 0.00008 -0.00036 -0.00028 1.92353 A9 1.91240 -0.00003 0.00004 -0.00017 -0.00013 1.91227 A10 1.95666 -0.00005 -0.00009 -0.00010 -0.00019 1.95647 A11 1.84118 0.00004 -0.00004 0.00044 0.00040 1.84157 A12 1.91671 0.00001 0.00000 0.00012 0.00012 1.91683 A13 1.89299 0.00001 -0.00005 -0.00001 -0.00005 1.89294 A14 1.87411 0.00003 0.00007 0.00012 0.00018 1.87430 A15 2.00272 -0.00005 -0.00005 -0.00025 -0.00030 2.00242 A16 1.86583 -0.00001 0.00001 0.00005 0.00006 1.86589 A17 1.91814 0.00000 -0.00002 -0.00015 -0.00017 1.91797 A18 1.90486 0.00002 0.00004 0.00026 0.00031 1.90516 A19 1.91266 -0.00001 -0.00001 0.00003 0.00001 1.91267 A20 1.93985 -0.00001 0.00000 -0.00011 -0.00010 1.93975 A21 1.97166 0.00002 0.00001 -0.00001 0.00000 1.97166 A22 1.87139 0.00002 -0.00004 0.00036 0.00032 1.87171 A23 1.87954 -0.00001 0.00005 -0.00037 -0.00032 1.87922 A24 1.88507 -0.00001 -0.00001 0.00010 0.00010 1.88517 A25 1.95401 -0.00001 0.00004 -0.00029 -0.00025 1.95377 A26 1.95617 -0.00005 0.00001 -0.00026 -0.00025 1.95592 A27 1.95171 0.00009 -0.00004 0.00062 0.00059 1.95229 A28 1.91811 0.00001 0.00001 -0.00014 -0.00013 1.91798 A29 1.86961 -0.00004 -0.00002 0.00009 0.00006 1.86968 A30 1.80697 0.00000 -0.00001 0.00002 0.00001 1.80698 A31 1.93691 -0.00001 0.00001 -0.00009 -0.00008 1.93683 A32 1.93697 -0.00002 0.00001 -0.00029 -0.00028 1.93669 A33 1.92427 -0.00001 0.00001 0.00001 0.00002 1.92428 A34 1.89653 0.00001 -0.00002 0.00007 0.00004 1.89658 A35 1.88203 0.00001 -0.00001 0.00011 0.00010 1.88214 A36 1.88544 0.00002 0.00000 0.00021 0.00021 1.88565 A37 1.89664 -0.00003 0.00001 -0.00015 -0.00014 1.89649 A38 1.94798 0.00011 -0.00002 0.00027 0.00026 1.94823 D1 1.00053 0.00003 0.00007 0.00093 0.00100 1.00153 D2 -3.12228 -0.00001 0.00001 0.00063 0.00064 -3.12164 D3 -1.01107 -0.00001 0.00009 0.00044 0.00053 -1.01054 D4 -1.10357 0.00003 0.00008 0.00081 0.00088 -1.10268 D5 1.05680 -0.00001 0.00002 0.00051 0.00053 1.05733 D6 -3.11517 -0.00001 0.00010 0.00032 0.00042 -3.11475 D7 3.09186 0.00003 0.00008 0.00084 0.00091 3.09278 D8 -1.03095 -0.00001 0.00002 0.00054 0.00056 -1.03039 D9 1.08026 -0.00001 0.00010 0.00035 0.00045 1.08071 D10 1.01685 0.00000 -0.00052 -0.00268 -0.00320 1.01365 D11 -0.99367 -0.00001 -0.00054 -0.00280 -0.00334 -0.99701 D12 -3.11433 -0.00003 -0.00061 -0.00306 -0.00367 -3.11800 D13 -1.12410 0.00000 -0.00056 -0.00223 -0.00280 -1.12690 D14 -3.13461 -0.00001 -0.00058 -0.00235 -0.00293 -3.13755 D15 1.02791 -0.00002 -0.00066 -0.00261 -0.00326 1.02464 D16 3.07350 0.00000 -0.00049 -0.00260 -0.00308 3.07042 D17 1.06299 -0.00002 -0.00051 -0.00271 -0.00322 1.05976 D18 -1.05768 -0.00003 -0.00058 -0.00297 -0.00355 -1.06123 D19 -1.13413 -0.00001 0.00054 -0.00020 0.00033 -1.13379 D20 3.03833 0.00000 0.00055 -0.00003 0.00052 3.03885 D21 0.94996 -0.00001 0.00054 -0.00012 0.00042 0.95038 D22 0.99966 -0.00001 0.00054 -0.00040 0.00014 0.99980 D23 -1.11106 0.00000 0.00055 -0.00022 0.00033 -1.11073 D24 3.08375 0.00000 0.00054 -0.00031 0.00023 3.08398 D25 3.04042 0.00002 0.00043 0.00016 0.00060 3.04101 D26 0.92969 0.00003 0.00045 0.00034 0.00078 0.93048 D27 -1.15868 0.00002 0.00044 0.00025 0.00068 -1.15800 D28 -1.08993 -0.00001 0.00019 -0.00245 -0.00226 -1.09219 D29 3.13741 -0.00004 0.00018 -0.00272 -0.00254 3.13487 D30 1.02557 -0.00001 0.00031 -0.00292 -0.00261 1.02296 D31 0.91490 0.00002 0.00037 -0.00058 -0.00021 0.91470 D32 -1.15039 0.00001 0.00043 -0.00098 -0.00055 -1.15094 D33 3.01057 0.00002 0.00043 -0.00103 -0.00060 3.00997 D34 3.05339 0.00000 0.00026 -0.00088 -0.00062 3.05277 D35 0.98810 -0.00001 0.00032 -0.00128 -0.00096 0.98713 D36 -1.13413 -0.00001 0.00032 -0.00133 -0.00102 -1.13514 D37 -1.18890 0.00000 0.00028 -0.00075 -0.00047 -1.18937 D38 3.02899 -0.00001 0.00034 -0.00115 -0.00081 3.02818 D39 0.90677 0.00000 0.00034 -0.00121 -0.00086 0.90591 D40 -3.10755 0.00000 0.00005 -0.00088 -0.00082 -3.10837 D41 -0.94288 -0.00002 0.00011 -0.00148 -0.00137 -0.94425 D42 1.07734 0.00000 0.00008 -0.00122 -0.00114 1.07620 D43 -0.99300 0.00000 0.00008 -0.00110 -0.00103 -0.99403 D44 1.17167 -0.00002 0.00013 -0.00171 -0.00157 1.17010 D45 -3.09129 0.00000 0.00010 -0.00145 -0.00134 -3.09264 D46 1.02280 0.00001 0.00005 -0.00081 -0.00076 1.02203 D47 -3.09572 -0.00002 0.00011 -0.00142 -0.00131 -3.09703 D48 -1.07550 0.00001 0.00007 -0.00116 -0.00108 -1.07658 D49 1.22790 0.00000 0.00043 -0.00371 -0.00328 1.22462 D50 -0.91907 -0.00002 0.00042 -0.00379 -0.00338 -0.92245 D51 -2.94597 -0.00002 0.00042 -0.00368 -0.00327 -2.94924 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.011427 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-6.133459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.520495 -0.388992 1.978349 2 6 0 2.558882 0.405802 1.233784 3 1 0 2.239189 1.338131 1.700625 4 1 0 3.596335 0.529296 0.915523 5 6 0 1.671123 0.058526 0.041316 6 6 0 0.238482 -0.177418 0.522575 7 1 0 -0.108180 0.724152 1.031024 8 1 0 0.272439 -0.972346 1.272581 9 6 0 -0.746513 -0.565776 -0.573582 10 1 0 -0.351599 -1.412551 -1.137003 11 1 0 -0.892023 0.252566 -1.279547 12 6 0 -2.102050 -0.965046 -0.034584 13 1 0 -2.781786 -1.270836 -0.828650 14 1 0 -2.028806 -1.753028 0.714764 15 6 0 1.748844 1.160821 -1.013096 16 1 0 1.335224 2.095260 -0.632137 17 1 0 1.203201 0.879135 -1.911992 18 1 0 2.788673 1.344402 -1.292206 19 8 0 2.093998 -1.184273 -0.524435 20 1 0 2.990248 -1.084673 -0.847841 21 8 0 -2.741442 0.123747 0.679218 22 8 0 -3.116314 1.072180 -0.128856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089747 0.000000 3 H 1.771784 1.090588 0.000000 4 H 1.769261 1.092177 1.764213 0.000000 5 C 2.161898 1.526661 2.171035 2.166173 0.000000 6 C 2.715074 2.496041 2.772638 3.453844 1.529622 7 H 3.007731 2.693637 2.517037 3.711434 2.142078 8 H 2.427379 2.669948 3.064251 3.664793 2.129561 9 C 4.149331 3.890523 4.208479 4.719846 2.571540 10 H 4.359130 4.171083 4.725523 4.854875 2.764762 11 H 4.761382 4.271891 4.456946 5.004025 2.889991 12 C 5.074609 5.021182 5.211711 5.967190 3.910281 13 H 6.063916 5.965525 6.197914 6.852959 4.727838 14 H 4.914609 5.096745 5.361247 6.073840 4.174295 15 C 3.456315 2.504932 2.763361 2.744380 1.527377 16 H 3.793549 2.798798 2.613843 3.155966 2.171325 17 H 4.298623 3.458008 3.786153 3.720796 2.169738 18 H 3.711213 2.704514 3.042862 2.488128 2.163487 19 O 2.660508 2.415738 3.366675 2.695704 1.429492 20 H 2.948218 2.596296 3.595657 2.466109 1.958978 21 O 5.444137 5.336716 5.227302 6.355134 4.458913 22 O 6.192654 5.874411 5.665611 6.815065 4.896530 6 7 8 9 10 6 C 0.000000 7 H 1.091569 0.000000 8 H 1.093423 1.755370 0.000000 9 C 1.524007 2.155492 2.147529 0.000000 10 H 2.151266 3.053702 2.527706 1.091067 0.000000 11 H 2.170384 2.485064 3.061002 1.090524 1.756414 12 C 2.531575 2.822132 2.710522 1.512421 2.116522 13 H 3.484737 3.819233 3.719215 2.168988 2.453768 14 H 2.767685 3.150436 2.493261 2.171101 2.521506 15 C 2.535816 2.796006 3.457528 3.066124 3.324072 16 H 2.775115 2.594119 3.763997 3.379078 3.924920 17 H 2.823845 3.225691 3.799448 2.771369 2.875731 18 H 3.480351 3.764820 4.275148 4.082002 4.181648 19 O 2.356465 3.303199 2.567539 2.907482 2.531460 20 H 3.205210 4.049968 3.448956 3.782572 3.370320 21 O 2.999197 2.723660 3.261438 2.454525 3.371975 22 O 3.638751 3.242733 4.198542 2.914900 3.851480 11 12 13 14 15 11 H 0.000000 12 C 2.120536 0.000000 13 H 2.468859 1.089078 0.000000 14 H 3.048271 1.089863 1.783708 0.000000 15 C 2.805370 4.506238 5.145249 5.074117 0.000000 16 H 2.962311 4.640839 5.321559 5.285845 1.090591 17 H 2.276518 4.224966 4.655762 4.926864 1.088617 18 H 3.839243 5.552867 6.171254 6.068781 1.092176 19 O 3.398679 4.230228 4.886032 4.342420 2.420204 20 H 4.128753 5.158216 5.775067 5.298994 2.571116 21 O 2.696980 1.450450 2.054301 2.007834 4.909391 22 O 2.635020 2.277698 2.468065 3.142637 4.945655 16 17 18 19 20 16 H 0.000000 17 H 1.770429 0.000000 18 H 1.764085 1.764747 0.000000 19 O 3.367889 2.641304 2.732443 0.000000 20 H 3.591324 2.860506 2.477599 0.958006 0.000000 21 O 4.714415 4.779663 5.996556 5.151812 6.053466 22 O 4.595233 4.677077 6.024646 5.691697 6.516061 21 22 21 O 0.000000 22 O 1.301168 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 2.491528 -0.216497 2.012423 2 6 0 2.534997 0.514000 1.204938 3 1 0 2.209362 1.480936 1.590140 4 1 0 3.574998 0.613475 0.886580 5 6 0 1.658550 0.066793 0.037658 6 6 0 0.222145 -0.132298 0.524324 7 1 0 -0.130767 0.807358 0.953304 8 1 0 0.250969 -0.862286 1.337872 9 6 0 -0.752311 -0.612729 -0.544422 10 1 0 -0.350765 -1.502203 -1.032301 11 1 0 -0.893120 0.143942 -1.316992 12 6 0 -2.111812 -0.969597 0.013984 13 1 0 -2.783868 -1.341911 -0.757906 14 1 0 -2.043711 -1.692613 0.826642 15 6 0 1.743511 1.078177 -1.103729 16 1 0 1.324713 2.039852 -0.805102 17 1 0 1.206428 0.721559 -1.980913 18 1 0 2.785424 1.240781 -1.388029 19 8 0 2.088841 -1.217462 -0.419493 20 1 0 2.987737 -1.142601 -0.742228 21 8 0 -2.759631 0.172865 0.629545 22 8 0 -3.129137 1.050113 -0.257552 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0895224 0.7400094 0.7161397 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 488.2193060259 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 = 488.2048041126 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r014-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002560 0.000100 -0.000031 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046904446 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000707 0.000026185 -0.000025011 2 6 0.000008216 -0.000003164 0.000031149 3 1 0.000014843 -0.000024184 -0.000001326 4 1 -0.000027180 -0.000002607 0.000017592 5 6 -0.000009177 0.000088793 0.000038688 6 6 0.000035249 0.000002882 -0.000018428 7 1 0.000017231 -0.000026165 -0.000019394 8 1 0.000000957 0.000026135 -0.000025755 9 6 -0.000019727 -0.000006763 0.000001762 10 1 -0.000007486 0.000021563 0.000020993 11 1 0.000004231 -0.000033709 0.000032139 12 6 0.000022417 -0.000030363 -0.000066799 13 1 0.000006199 0.000021213 0.000046644 14 1 0.000002678 0.000019378 -0.000017275 15 6 -0.000030070 -0.000019874 -0.000027273 16 1 0.000014193 -0.000026167 -0.000011083 17 1 0.000025986 0.000027244 0.000020280 18 1 -0.000034021 -0.000009561 0.000011449 19 8 0.000074270 -0.000053995 -0.000019743 20 1 -0.000079964 0.000001071 0.000002456 21 8 -0.000015008 -0.000009874 0.000022657 22 8 -0.000003130 0.000011959 -0.000013722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088793 RMS 0.000028461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075427 RMS 0.000018184 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= -6.31D-07 DEPred=-6.13D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.31D-02 DXMaxT set to 3.98D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00233 0.00284 0.00292 0.00391 0.00435 Eigenvalues --- 0.00581 0.00989 0.03490 0.03544 0.04391 Eigenvalues --- 0.04778 0.04809 0.04899 0.05377 0.05485 Eigenvalues --- 0.05521 0.05573 0.05576 0.06519 0.06746 Eigenvalues --- 0.08424 0.08639 0.11811 0.12094 0.12416 Eigenvalues --- 0.14176 0.15899 0.15972 0.15999 0.16000 Eigenvalues --- 0.16012 0.16038 0.16333 0.16628 0.16982 Eigenvalues --- 0.21255 0.22004 0.23783 0.26987 0.28826 Eigenvalues --- 0.28866 0.29760 0.31066 0.31335 0.33943 Eigenvalues --- 0.34027 0.34063 0.34130 0.34173 0.34178 Eigenvalues --- 0.34228 0.34243 0.34316 0.34440 0.34561 Eigenvalues --- 0.36435 0.37614 0.39558 0.54512 0.55185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.91511193D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00051 0.01255 -0.02059 0.00597 0.00156 Iteration 1 RMS(Cart)= 0.00050329 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 2.05932 -0.00004 0.00000 -0.00008 -0.00008 2.05924 R2 2.06091 -0.00003 0.00000 -0.00006 -0.00006 2.06085 R3 2.06391 -0.00003 0.00000 -0.00007 -0.00007 2.06384 R4 2.88497 0.00001 -0.00003 0.00006 0.00003 2.88500 R5 2.89057 -0.00005 0.00000 -0.00013 -0.00013 2.89044 R6 2.88632 -0.00002 -0.00002 -0.00002 -0.00004 2.88628 R7 2.70135 0.00005 0.00000 0.00005 0.00006 2.70141 R8 2.06277 -0.00004 0.00000 -0.00009 -0.00009 2.06267 R9 2.06627 -0.00004 0.00000 -0.00009 -0.00009 2.06618 R10 2.87996 -0.00001 -0.00001 -0.00002 -0.00003 2.87993 R11 2.06182 -0.00003 0.00000 -0.00007 -0.00007 2.06175 R12 2.06079 -0.00005 0.00000 -0.00013 -0.00013 2.06066 R13 2.85806 -0.00003 -0.00002 -0.00006 -0.00008 2.85798 R14 2.05806 -0.00004 0.00000 -0.00008 -0.00008 2.05797 R15 2.05954 -0.00003 0.00000 -0.00006 -0.00006 2.05948 R16 2.74095 0.00001 0.00001 -0.00001 0.00000 2.74096 R17 2.06092 -0.00003 0.00000 -0.00008 -0.00008 2.06084 R18 2.05719 -0.00004 0.00000 -0.00007 -0.00008 2.05711 R19 2.06391 -0.00004 0.00000 -0.00009 -0.00009 2.06383 R20 1.81037 -0.00008 0.00000 -0.00010 -0.00010 1.81027 R21 2.45885 0.00002 0.00003 0.00010 0.00014 2.45899 A1 1.89727 -0.00001 0.00001 -0.00004 -0.00004 1.89723 A2 1.89128 0.00000 0.00001 -0.00005 -0.00005 1.89123 A3 1.92548 -0.00001 0.00000 -0.00003 -0.00004 1.92544 A4 1.88234 -0.00001 0.00001 0.00000 0.00001 1.88235 A5 1.93731 0.00002 -0.00001 0.00008 0.00007 1.93738 A6 1.92888 0.00001 0.00000 0.00004 0.00004 1.92891 A7 1.91131 -0.00001 0.00000 -0.00003 -0.00003 1.91128 A8 1.92353 0.00002 -0.00001 0.00016 0.00015 1.92368 A9 1.91227 0.00000 -0.00002 0.00008 0.00006 1.91233 A10 1.95647 0.00000 0.00002 -0.00010 -0.00007 1.95639 A11 1.84157 -0.00001 0.00001 -0.00014 -0.00013 1.84144 A12 1.91683 0.00000 -0.00001 0.00003 0.00002 1.91685 A13 1.89294 -0.00001 0.00001 -0.00006 -0.00006 1.89288 A14 1.87430 -0.00001 0.00000 -0.00004 -0.00005 1.87425 A15 2.00242 0.00003 0.00000 0.00005 0.00005 2.00248 A16 1.86589 0.00001 0.00000 0.00002 0.00002 1.86591 A17 1.91797 0.00000 0.00000 0.00001 0.00001 1.91799 A18 1.90516 -0.00001 -0.00001 0.00002 0.00001 1.90517 A19 1.91267 -0.00001 0.00000 -0.00004 -0.00004 1.91263 A20 1.93975 -0.00001 0.00001 -0.00007 -0.00006 1.93968 A21 1.97166 0.00002 -0.00001 0.00011 0.00010 1.97176 A22 1.87171 0.00001 0.00001 0.00007 0.00009 1.87180 A23 1.87922 -0.00001 -0.00001 -0.00009 -0.00010 1.87912 A24 1.88517 -0.00001 -0.00001 0.00002 0.00001 1.88518 A25 1.95377 0.00002 0.00000 0.00013 0.00013 1.95389 A26 1.95592 -0.00001 0.00001 -0.00012 -0.00011 1.95581 A27 1.95229 0.00002 -0.00001 0.00020 0.00019 1.95249 A28 1.91798 0.00000 0.00001 -0.00005 -0.00003 1.91795 A29 1.86968 -0.00003 -0.00001 -0.00012 -0.00012 1.86955 A30 1.80698 0.00000 0.00000 -0.00007 -0.00007 1.80691 A31 1.93683 0.00000 -0.00001 -0.00003 -0.00004 1.93679 A32 1.93669 0.00003 0.00000 0.00016 0.00016 1.93685 A33 1.92428 -0.00001 -0.00001 -0.00008 -0.00009 1.92419 A34 1.89658 -0.00001 0.00001 -0.00002 -0.00001 1.89657 A35 1.88214 0.00000 0.00000 -0.00003 -0.00002 1.88211 A36 1.88565 -0.00001 0.00000 -0.00001 -0.00001 1.88564 A37 1.89649 0.00000 -0.00003 -0.00001 -0.00004 1.89645 A38 1.94823 -0.00001 -0.00003 0.00000 -0.00003 1.94820 D1 1.00153 0.00000 0.00004 -0.00002 0.00002 1.00155 D2 -3.12164 0.00000 0.00007 -0.00006 0.00001 -3.12164 D3 -1.01054 0.00001 0.00004 0.00012 0.00016 -1.01037 D4 -1.10268 0.00000 0.00005 0.00000 0.00004 -1.10264 D5 1.05733 0.00000 0.00007 -0.00004 0.00003 1.05736 D6 -3.11475 0.00001 0.00004 0.00014 0.00019 -3.11456 D7 3.09278 -0.00001 0.00005 -0.00009 -0.00004 3.09274 D8 -1.03039 0.00000 0.00007 -0.00012 -0.00005 -1.03045 D9 1.08071 0.00000 0.00004 0.00006 0.00010 1.08081 D10 1.01365 0.00000 0.00016 0.00015 0.00031 1.01396 D11 -0.99701 0.00001 0.00015 0.00019 0.00034 -0.99667 D12 -3.11800 0.00001 0.00017 0.00015 0.00032 -3.11768 D13 -1.12690 -0.00001 0.00016 0.00004 0.00020 -1.12670 D14 -3.13755 0.00000 0.00015 0.00007 0.00022 -3.13732 D15 1.02464 0.00000 0.00017 0.00004 0.00021 1.02485 D16 3.07042 0.00000 0.00015 0.00015 0.00029 3.07071 D17 1.05976 0.00001 0.00014 0.00018 0.00032 1.06008 D18 -1.06123 0.00001 0.00015 0.00015 0.00030 -1.06093 D19 -1.13379 0.00001 -0.00006 0.00018 0.00013 -1.13367 D20 3.03885 0.00000 -0.00006 0.00012 0.00005 3.03891 D21 0.95038 0.00000 -0.00006 0.00008 0.00002 0.95040 D22 0.99980 0.00001 -0.00004 0.00019 0.00014 0.99995 D23 -1.11073 0.00000 -0.00005 0.00012 0.00007 -1.11067 D24 3.08398 0.00000 -0.00005 0.00009 0.00003 3.08401 D25 3.04101 0.00000 -0.00002 -0.00003 -0.00005 3.04096 D26 0.93048 -0.00001 -0.00003 -0.00010 -0.00013 0.93035 D27 -1.15800 -0.00001 -0.00003 -0.00013 -0.00016 -1.15816 D28 -1.09219 -0.00003 0.00000 -0.00196 -0.00196 -1.09415 D29 3.13487 -0.00001 0.00000 -0.00188 -0.00188 3.13299 D30 1.02296 0.00000 -0.00003 -0.00169 -0.00173 1.02124 D31 0.91470 0.00000 -0.00001 -0.00038 -0.00039 0.91431 D32 -1.15094 0.00000 -0.00003 -0.00040 -0.00043 -1.15137 D33 3.00997 0.00000 -0.00002 -0.00045 -0.00047 3.00950 D34 3.05277 0.00000 0.00000 -0.00041 -0.00041 3.05235 D35 0.98713 0.00000 -0.00002 -0.00043 -0.00046 0.98668 D36 -1.13514 0.00000 -0.00001 -0.00048 -0.00050 -1.13564 D37 -1.18937 0.00000 0.00000 -0.00037 -0.00037 -1.18974 D38 3.02818 0.00000 -0.00002 -0.00039 -0.00042 3.02777 D39 0.90591 0.00000 -0.00001 -0.00044 -0.00046 0.90545 D40 -3.10837 0.00000 -0.00001 -0.00052 -0.00053 -3.10890 D41 -0.94425 0.00000 0.00001 -0.00057 -0.00056 -0.94481 D42 1.07620 0.00000 0.00001 -0.00060 -0.00059 1.07561 D43 -0.99403 0.00000 -0.00002 -0.00057 -0.00058 -0.99461 D44 1.17010 0.00000 0.00001 -0.00062 -0.00061 1.16949 D45 -3.09264 0.00000 0.00000 -0.00065 -0.00065 -3.09328 D46 1.02203 0.00000 -0.00001 -0.00052 -0.00052 1.02151 D47 -3.09703 0.00000 0.00002 -0.00057 -0.00055 -3.09758 D48 -1.07658 0.00000 0.00001 -0.00060 -0.00059 -1.07717 D49 1.22462 0.00001 0.00002 -0.00079 -0.00077 1.22385 D50 -0.92245 -0.00001 0.00003 -0.00100 -0.00096 -0.92341 D51 -2.94924 0.00000 0.00002 -0.00087 -0.00084 -2.95008 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002055 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.037858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.520078 -0.388851 1.978579 2 6 0 2.558735 0.405866 1.234008 3 1 0 2.239172 1.338239 1.700779 4 1 0 3.596243 0.529111 0.915959 5 6 0 1.671099 0.058632 0.041416 6 6 0 0.238414 -0.176994 0.522486 7 1 0 -0.108195 0.724791 1.030486 8 1 0 0.272222 -0.971580 1.272794 9 6 0 -0.746458 -0.565716 -0.573630 10 1 0 -0.351339 -1.412477 -1.136855 11 1 0 -0.892079 0.252485 -1.279628 12 6 0 -2.101911 -0.965283 -0.034762 13 1 0 -2.781721 -1.270817 -0.828802 14 1 0 -2.028476 -1.753554 0.714218 15 6 0 1.749025 1.160694 -1.013195 16 1 0 1.335592 2.095232 -0.632396 17 1 0 1.203452 0.879071 -1.912105 18 1 0 2.788883 1.344022 -1.292186 19 8 0 2.093675 -1.184410 -0.524104 20 1 0 2.989331 -1.084607 -0.848929 21 8 0 -2.741538 0.122995 0.679617 22 8 0 -3.115784 1.072232 -0.127921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089704 0.000000 3 H 1.771700 1.090557 0.000000 4 H 1.769165 1.092139 1.764163 0.000000 5 C 2.161852 1.526678 2.171080 2.166184 0.000000 6 C 2.714973 2.495972 2.772605 3.453754 1.529554 7 H 3.007806 2.693631 2.517091 3.711370 2.141942 8 H 2.427048 2.669645 3.063875 3.664494 2.129433 9 C 4.149133 3.890479 4.208559 4.719806 2.571512 10 H 4.358758 4.170839 4.725395 4.854607 2.764551 11 H 4.761306 4.272003 4.457177 5.004214 2.890090 12 C 5.074307 5.021100 5.211844 5.967079 3.910218 13 H 6.063689 5.965478 6.198010 6.852908 4.727824 14 H 4.914302 5.096645 5.361465 6.073608 4.174151 15 C 3.456345 2.505058 2.763589 2.744584 1.527356 16 H 3.793529 2.798839 2.614039 3.156054 2.171250 17 H 4.298668 3.458142 3.786355 3.721003 2.169806 18 H 3.711199 2.704581 3.043034 2.488335 2.163368 19 O 2.660480 2.415827 3.366754 2.695856 1.429523 20 H 2.949419 2.597220 3.596378 2.467237 1.958940 21 O 5.443702 5.336691 5.227530 6.355176 4.459015 22 O 6.191530 5.873590 5.664844 6.814394 4.895948 6 7 8 9 10 6 C 0.000000 7 H 1.091521 0.000000 8 H 1.093376 1.755307 0.000000 9 C 1.523991 2.155453 2.147490 0.000000 10 H 2.151196 3.053588 2.527771 1.091029 0.000000 11 H 2.170273 2.484789 3.060848 1.090455 1.756383 12 C 2.531609 2.822411 2.710396 1.512377 2.116386 13 H 3.484774 3.819312 3.719249 2.169004 2.453919 14 H 2.767868 3.151142 2.493332 2.170963 2.521030 15 C 2.535680 2.795695 3.457352 3.066129 3.323858 16 H 2.774988 2.593801 3.763753 3.379205 3.924823 17 H 2.823793 3.225378 3.799432 2.771475 2.875689 18 H 3.480145 3.764480 4.274893 4.081918 4.181317 19 O 2.356317 3.303034 2.567456 2.907162 2.530924 20 H 3.205009 4.049789 3.449227 3.781687 3.369047 21 O 2.999133 2.723925 3.260783 2.454648 3.371987 22 O 3.637889 3.241637 4.197350 2.914659 3.851478 11 12 13 14 15 11 H 0.000000 12 C 2.120458 0.000000 13 H 2.468692 1.089033 0.000000 14 H 3.048116 1.089832 1.783626 0.000000 15 C 2.805577 4.506308 5.145281 5.074082 0.000000 16 H 2.962624 4.641157 5.321760 5.286158 1.090549 17 H 2.276816 4.225102 4.655876 4.926830 1.088577 18 H 3.839413 5.552825 6.171202 6.068573 1.092130 19 O 3.398561 4.229706 4.885673 4.341601 2.420228 20 H 4.127791 5.157310 5.774091 5.298047 2.570354 21 O 2.697389 1.450451 2.054179 2.007758 4.909948 22 O 2.635010 2.277737 2.468341 3.142690 4.945493 16 17 18 19 20 16 H 0.000000 17 H 1.770357 0.000000 18 H 1.763999 1.764672 0.000000 19 O 3.367858 2.641401 2.732440 0.000000 20 H 3.590698 2.859325 2.476872 0.957952 0.000000 21 O 4.715303 4.780337 5.997038 5.151460 6.052902 22 O 4.595189 4.677224 6.024489 5.691033 6.514924 21 22 21 O 0.000000 22 O 1.301241 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 2.490884 -0.214682 2.012904 2 6 0 2.534761 0.515004 1.204766 3 1 0 2.209305 1.482353 1.588990 4 1 0 3.574853 0.613871 0.886647 5 6 0 1.658508 0.066846 0.037683 6 6 0 0.221999 -0.131380 0.524182 7 1 0 -0.130817 0.808870 0.951812 8 1 0 0.250532 -0.860268 1.338663 9 6 0 -0.752276 -0.613054 -0.544148 10 1 0 -0.350559 -1.502973 -1.030988 11 1 0 -0.893060 0.142786 -1.317437 12 6 0 -2.111774 -0.969607 0.014351 13 1 0 -2.783865 -1.342305 -0.757259 14 1 0 -2.043615 -1.692211 0.827328 15 6 0 1.743870 1.076941 -1.104787 16 1 0 1.325314 2.039007 -0.807236 17 1 0 1.206908 0.719637 -1.981717 18 1 0 2.785850 1.238956 -1.388997 19 8 0 2.088432 -1.218082 -0.418016 20 1 0 2.986783 -1.143508 -0.742171 21 8 0 -2.759792 0.173002 0.629433 22 8 0 -3.128520 1.050325 -0.258019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0892256 0.7400953 0.7162160 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 488.2287935963 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 = 488.2142912518 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r014-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000421 0.000024 0.000034 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046904586 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003364 0.000004455 -0.000008966 2 6 0.000007569 -0.000006012 -0.000002238 3 1 0.000002939 -0.000004536 0.000000602 4 1 -0.000007012 0.000000704 0.000006438 5 6 -0.000033577 0.000057128 0.000014688 6 6 0.000011387 -0.000001849 -0.000008972 7 1 0.000000786 -0.000005580 0.000000600 8 1 -0.000005147 0.000003592 -0.000002555 9 6 -0.000018041 0.000001686 0.000012853 10 1 0.000000519 0.000007243 0.000003048 11 1 0.000003235 -0.000004291 -0.000001768 12 6 0.000012776 -0.000024625 -0.000024941 13 1 0.000001910 0.000007237 0.000013314 14 1 -0.000002007 0.000001987 -0.000001687 15 6 -0.000003322 -0.000024395 -0.000000643 16 1 0.000005070 -0.000003307 -0.000002166 17 1 0.000007395 0.000009169 0.000006281 18 1 -0.000002996 0.000003212 -0.000002124 19 8 0.000049034 -0.000033626 0.000001640 20 1 -0.000022552 -0.000001587 -0.000011455 21 8 -0.000017302 0.000051329 -0.000019684 22 8 0.000012699 -0.000037935 0.000027737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057128 RMS 0.000016594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048528 RMS 0.000008093 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= -1.40D-07 DEPred=-1.04D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.31D-03 DXMaxT set to 3.98D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00218 0.00275 0.00292 0.00375 0.00430 Eigenvalues --- 0.00556 0.00827 0.03494 0.03544 0.04372 Eigenvalues --- 0.04777 0.04843 0.04902 0.05361 0.05494 Eigenvalues --- 0.05505 0.05556 0.05574 0.06515 0.07115 Eigenvalues --- 0.08422 0.08718 0.11759 0.12115 0.12407 Eigenvalues --- 0.14082 0.15750 0.15986 0.15999 0.16000 Eigenvalues --- 0.16032 0.16224 0.16339 0.16457 0.16985 Eigenvalues --- 0.21780 0.22280 0.23362 0.26981 0.28766 Eigenvalues --- 0.28860 0.29876 0.30805 0.31818 0.33941 Eigenvalues --- 0.33993 0.34061 0.34166 0.34173 0.34178 Eigenvalues --- 0.34223 0.34254 0.34315 0.34454 0.34599 Eigenvalues --- 0.35679 0.37591 0.39079 0.53783 0.61842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.62503379D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36851 -0.33425 -0.05647 0.01494 0.00726 Iteration 1 RMS(Cart)= 0.00043048 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 -0.00001 -0.00004 -0.00001 -0.00005 2.05919 R2 2.06085 0.00000 -0.00003 0.00000 -0.00003 2.06083 R3 2.06384 -0.00001 -0.00003 -0.00001 -0.00004 2.06380 R4 2.88500 0.00000 0.00000 -0.00002 -0.00002 2.88498 R5 2.89044 0.00000 -0.00005 0.00003 -0.00002 2.89042 R6 2.88628 -0.00001 -0.00003 -0.00003 -0.00006 2.88623 R7 2.70141 0.00004 0.00003 0.00009 0.00013 2.70153 R8 2.06267 0.00000 -0.00004 0.00000 -0.00004 2.06264 R9 2.06618 0.00000 -0.00004 0.00001 -0.00003 2.06615 R10 2.87993 0.00000 -0.00002 0.00000 -0.00002 2.87991 R11 2.06175 -0.00001 -0.00004 0.00000 -0.00004 2.06171 R12 2.06066 0.00000 -0.00006 0.00001 -0.00005 2.06062 R13 2.85798 -0.00001 -0.00005 -0.00002 -0.00006 2.85791 R14 2.05797 -0.00001 -0.00004 -0.00001 -0.00005 2.05792 R15 2.05948 0.00000 -0.00003 0.00000 -0.00002 2.05946 R16 2.74096 0.00002 0.00002 0.00002 0.00004 2.74100 R17 2.06084 -0.00001 -0.00004 0.00000 -0.00004 2.06080 R18 2.05711 -0.00001 -0.00004 -0.00002 -0.00005 2.05706 R19 2.06383 0.00000 -0.00004 0.00002 -0.00002 2.06380 R20 1.81027 -0.00002 -0.00005 -0.00001 -0.00005 1.81021 R21 2.45899 -0.00005 0.00007 -0.00008 -0.00001 2.45898 A1 1.89723 0.00000 -0.00001 0.00000 -0.00002 1.89721 A2 1.89123 0.00000 -0.00002 0.00000 -0.00001 1.89122 A3 1.92544 -0.00001 -0.00002 -0.00007 -0.00009 1.92535 A4 1.88235 0.00000 0.00000 0.00001 0.00002 1.88236 A5 1.93738 0.00000 0.00002 0.00002 0.00004 1.93743 A6 1.92891 0.00001 0.00002 0.00005 0.00006 1.92897 A7 1.91128 0.00000 -0.00001 -0.00001 -0.00002 1.91125 A8 1.92368 0.00001 0.00005 0.00000 0.00005 1.92373 A9 1.91233 -0.00001 0.00000 -0.00010 -0.00010 1.91223 A10 1.95639 0.00000 -0.00003 0.00008 0.00005 1.95644 A11 1.84144 0.00000 -0.00002 0.00005 0.00003 1.84147 A12 1.91685 0.00000 0.00000 -0.00002 -0.00001 1.91684 A13 1.89288 0.00000 -0.00003 0.00001 -0.00002 1.89286 A14 1.87425 0.00000 0.00000 0.00002 0.00002 1.87427 A15 2.00248 0.00001 0.00003 0.00005 0.00008 2.00256 A16 1.86591 0.00000 0.00001 -0.00005 -0.00004 1.86586 A17 1.91799 0.00000 -0.00001 -0.00001 -0.00002 1.91796 A18 1.90517 -0.00001 0.00000 -0.00002 -0.00002 1.90515 A19 1.91263 0.00000 -0.00002 -0.00003 -0.00005 1.91259 A20 1.93968 0.00000 -0.00002 0.00001 -0.00001 1.93967 A21 1.97176 0.00000 0.00004 -0.00002 0.00002 1.97178 A22 1.87180 0.00000 0.00004 -0.00002 0.00001 1.87181 A23 1.87912 0.00000 -0.00003 -0.00002 -0.00005 1.87908 A24 1.88518 0.00000 -0.00001 0.00008 0.00007 1.88526 A25 1.95389 0.00001 0.00006 0.00003 0.00009 1.95398 A26 1.95581 0.00000 -0.00005 0.00004 -0.00002 1.95579 A27 1.95249 -0.00001 0.00007 -0.00002 0.00005 1.95253 A28 1.91795 0.00000 -0.00001 0.00000 -0.00001 1.91794 A29 1.86955 0.00000 -0.00007 -0.00001 -0.00008 1.86948 A30 1.80691 0.00000 0.00000 -0.00004 -0.00004 1.80687 A31 1.93679 0.00000 -0.00002 -0.00002 -0.00004 1.93676 A32 1.93685 0.00001 0.00007 0.00004 0.00011 1.93697 A33 1.92419 0.00000 -0.00004 0.00004 0.00000 1.92420 A34 1.89657 0.00000 0.00000 -0.00001 -0.00001 1.89655 A35 1.88211 0.00000 -0.00001 -0.00005 -0.00006 1.88206 A36 1.88564 -0.00001 0.00000 -0.00001 -0.00001 1.88563 A37 1.89645 0.00001 -0.00003 0.00007 0.00004 1.89650 A38 1.94820 -0.00001 0.00002 -0.00008 -0.00006 1.94814 D1 1.00155 0.00000 0.00011 -0.00003 0.00008 1.00163 D2 -3.12164 0.00000 0.00011 0.00006 0.00016 -3.12147 D3 -1.01037 0.00000 0.00014 -0.00003 0.00012 -1.01026 D4 -1.10264 0.00000 0.00013 0.00001 0.00014 -1.10250 D5 1.05736 0.00000 0.00012 0.00010 0.00022 1.05758 D6 -3.11456 0.00000 0.00016 0.00001 0.00017 -3.11439 D7 3.09274 0.00000 0.00009 -0.00005 0.00005 3.09278 D8 -1.03045 0.00000 0.00009 0.00004 0.00013 -1.03032 D9 1.08081 0.00000 0.00013 -0.00004 0.00008 1.08090 D10 1.01396 0.00000 -0.00004 -0.00025 -0.00028 1.01368 D11 -0.99667 0.00000 -0.00003 -0.00020 -0.00023 -0.99690 D12 -3.11768 0.00000 -0.00005 -0.00022 -0.00027 -3.11795 D13 -1.12670 0.00000 -0.00007 -0.00029 -0.00036 -1.12706 D14 -3.13732 0.00000 -0.00007 -0.00025 -0.00031 -3.13764 D15 1.02485 0.00000 -0.00009 -0.00027 -0.00035 1.02449 D16 3.07071 0.00000 -0.00005 -0.00034 -0.00039 3.07032 D17 1.06008 0.00000 -0.00004 -0.00030 -0.00034 1.05974 D18 -1.06093 0.00000 -0.00006 -0.00032 -0.00038 -1.06131 D19 -1.13367 0.00000 0.00010 0.00008 0.00018 -1.13349 D20 3.03891 0.00000 0.00006 0.00008 0.00014 3.03905 D21 0.95040 0.00000 0.00005 0.00004 0.00008 0.95048 D22 0.99995 0.00000 0.00010 0.00011 0.00022 1.00016 D23 -1.11067 0.00000 0.00007 0.00011 0.00018 -1.11048 D24 3.08401 0.00000 0.00005 0.00007 0.00012 3.08413 D25 3.04096 0.00001 0.00006 0.00021 0.00027 3.04123 D26 0.93035 0.00000 0.00003 0.00022 0.00024 0.93059 D27 -1.15816 0.00000 0.00001 0.00017 0.00018 -1.15798 D28 -1.09415 -0.00001 -0.00071 -0.00133 -0.00205 -1.09620 D29 3.13299 -0.00001 -0.00069 -0.00129 -0.00198 3.13100 D30 1.02124 -0.00001 -0.00065 -0.00141 -0.00205 1.01918 D31 0.91431 0.00000 -0.00008 -0.00010 -0.00018 0.91413 D32 -1.15137 0.00000 -0.00010 -0.00006 -0.00016 -1.15153 D33 3.00950 0.00000 -0.00010 -0.00016 -0.00026 3.00924 D34 3.05235 0.00000 -0.00010 -0.00006 -0.00017 3.05219 D35 0.98668 0.00000 -0.00013 -0.00002 -0.00015 0.98653 D36 -1.13564 0.00000 -0.00012 -0.00012 -0.00025 -1.13589 D37 -1.18974 0.00000 -0.00010 -0.00014 -0.00024 -1.18998 D38 3.02777 0.00000 -0.00012 -0.00010 -0.00023 3.02754 D39 0.90545 0.00000 -0.00012 -0.00020 -0.00032 0.90513 D40 -3.10890 0.00000 -0.00021 -0.00010 -0.00032 -3.10922 D41 -0.94481 0.00000 -0.00022 -0.00006 -0.00028 -0.94509 D42 1.07561 0.00000 -0.00021 -0.00010 -0.00031 1.07530 D43 -0.99461 0.00000 -0.00023 -0.00017 -0.00040 -0.99501 D44 1.16949 0.00000 -0.00023 -0.00012 -0.00036 1.16913 D45 -3.09328 0.00000 -0.00023 -0.00016 -0.00039 -3.09367 D46 1.02151 0.00000 -0.00020 -0.00016 -0.00037 1.02114 D47 -3.09758 0.00000 -0.00021 -0.00012 -0.00033 -3.09791 D48 -1.07717 0.00000 -0.00021 -0.00015 -0.00036 -1.07752 D49 1.22385 0.00000 -0.00022 -0.00005 -0.00027 1.22358 D50 -0.92341 0.00000 -0.00029 -0.00007 -0.00035 -0.92376 D51 -2.95008 0.00000 -0.00025 -0.00004 -0.00029 -2.95037 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-4.382847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5296 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5274 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4295 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R10 R(6,9) 1.524 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5124 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0898 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4505 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0921 -DE/DX = 0.0 ! ! R20 R(19,20) 0.958 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3012 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7033 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3597 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3195 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8505 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0039 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5185 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5082 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2188 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.5685 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.093 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.5069 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8273 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.454 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.3868 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7334 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9086 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8925 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1584 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.5858 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.1356 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9738 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.2461 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.6658 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0131 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9498 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.0596 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.8692 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8904 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1175 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.5282 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9701 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9735 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2481 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6653 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.8371 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0395 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6588 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6239 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.3845 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.8565 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.8902 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.1765 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.5824 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.4512 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.2008 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.0403 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.9261 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.0955 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.1047 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -178.6298 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -64.5552 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.7555 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 58.7195 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 175.9387 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 60.7384 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -60.7867 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.9543 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.1166 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.4538 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.2926 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.6364 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.7007 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.2342 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.3051 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.3577 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.6904 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 179.5071 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.5126 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 52.3859 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -65.9687 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 172.4314 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 174.887 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 56.5324 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.0675 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -68.167 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 173.4784 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 51.8785 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -178.1271 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -54.1335 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 61.6278 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -56.987 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 67.0066 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -177.232 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 58.528 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -177.4784 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -61.717 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 70.1214 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -52.9074 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -169.0272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.520078 -0.388851 1.978579 2 6 0 2.558735 0.405866 1.234008 3 1 0 2.239172 1.338239 1.700779 4 1 0 3.596243 0.529111 0.915959 5 6 0 1.671099 0.058632 0.041416 6 6 0 0.238414 -0.176994 0.522486 7 1 0 -0.108195 0.724791 1.030486 8 1 0 0.272222 -0.971580 1.272794 9 6 0 -0.746458 -0.565716 -0.573630 10 1 0 -0.351339 -1.412477 -1.136855 11 1 0 -0.892079 0.252485 -1.279628 12 6 0 -2.101911 -0.965283 -0.034762 13 1 0 -2.781721 -1.270817 -0.828802 14 1 0 -2.028476 -1.753554 0.714218 15 6 0 1.749025 1.160694 -1.013195 16 1 0 1.335592 2.095232 -0.632396 17 1 0 1.203452 0.879071 -1.912105 18 1 0 2.788883 1.344022 -1.292186 19 8 0 2.093675 -1.184410 -0.524104 20 1 0 2.989331 -1.084607 -0.848929 21 8 0 -2.741538 0.122995 0.679617 22 8 0 -3.115784 1.072232 -0.127921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089704 0.000000 3 H 1.771700 1.090557 0.000000 4 H 1.769165 1.092139 1.764163 0.000000 5 C 2.161852 1.526678 2.171080 2.166184 0.000000 6 C 2.714973 2.495972 2.772605 3.453754 1.529554 7 H 3.007806 2.693631 2.517091 3.711370 2.141942 8 H 2.427048 2.669645 3.063875 3.664494 2.129433 9 C 4.149133 3.890479 4.208559 4.719806 2.571512 10 H 4.358758 4.170839 4.725395 4.854607 2.764551 11 H 4.761306 4.272003 4.457177 5.004214 2.890090 12 C 5.074307 5.021100 5.211844 5.967079 3.910218 13 H 6.063689 5.965478 6.198010 6.852908 4.727824 14 H 4.914302 5.096645 5.361465 6.073608 4.174151 15 C 3.456345 2.505058 2.763589 2.744584 1.527356 16 H 3.793529 2.798839 2.614039 3.156054 2.171250 17 H 4.298668 3.458142 3.786355 3.721003 2.169806 18 H 3.711199 2.704581 3.043034 2.488335 2.163368 19 O 2.660480 2.415827 3.366754 2.695856 1.429523 20 H 2.949419 2.597220 3.596378 2.467237 1.958940 21 O 5.443702 5.336691 5.227530 6.355176 4.459015 22 O 6.191530 5.873590 5.664844 6.814394 4.895948 6 7 8 9 10 6 C 0.000000 7 H 1.091521 0.000000 8 H 1.093376 1.755307 0.000000 9 C 1.523991 2.155453 2.147490 0.000000 10 H 2.151196 3.053588 2.527771 1.091029 0.000000 11 H 2.170273 2.484789 3.060848 1.090455 1.756383 12 C 2.531609 2.822411 2.710396 1.512377 2.116386 13 H 3.484774 3.819312 3.719249 2.169004 2.453919 14 H 2.767868 3.151142 2.493332 2.170963 2.521030 15 C 2.535680 2.795695 3.457352 3.066129 3.323858 16 H 2.774988 2.593801 3.763753 3.379205 3.924823 17 H 2.823793 3.225378 3.799432 2.771475 2.875689 18 H 3.480145 3.764480 4.274893 4.081918 4.181317 19 O 2.356317 3.303034 2.567456 2.907162 2.530924 20 H 3.205009 4.049789 3.449227 3.781687 3.369047 21 O 2.999133 2.723925 3.260783 2.454648 3.371987 22 O 3.637889 3.241637 4.197350 2.914659 3.851478 11 12 13 14 15 11 H 0.000000 12 C 2.120458 0.000000 13 H 2.468692 1.089033 0.000000 14 H 3.048116 1.089832 1.783626 0.000000 15 C 2.805577 4.506308 5.145281 5.074082 0.000000 16 H 2.962624 4.641157 5.321760 5.286158 1.090549 17 H 2.276816 4.225102 4.655876 4.926830 1.088577 18 H 3.839413 5.552825 6.171202 6.068573 1.092130 19 O 3.398561 4.229706 4.885673 4.341601 2.420228 20 H 4.127791 5.157310 5.774091 5.298047 2.570354 21 O 2.697389 1.450451 2.054179 2.007758 4.909948 22 O 2.635010 2.277737 2.468341 3.142690 4.945493 16 17 18 19 20 16 H 0.000000 17 H 1.770357 0.000000 18 H 1.763999 1.764672 0.000000 19 O 3.367858 2.641401 2.732440 0.000000 20 H 3.590698 2.859325 2.476872 0.957952 0.000000 21 O 4.715303 4.780337 5.997038 5.151460 6.052902 22 O 4.595189 4.677224 6.024489 5.691033 6.514924 21 22 21 O 0.000000 22 O 1.301241 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 2.490884 -0.214682 2.012904 2 6 0 2.534761 0.515004 1.204766 3 1 0 2.209305 1.482353 1.588990 4 1 0 3.574853 0.613871 0.886647 5 6 0 1.658508 0.066846 0.037683 6 6 0 0.221999 -0.131380 0.524182 7 1 0 -0.130817 0.808870 0.951812 8 1 0 0.250532 -0.860268 1.338663 9 6 0 -0.752276 -0.613054 -0.544148 10 1 0 -0.350559 -1.502973 -1.030988 11 1 0 -0.893060 0.142786 -1.317437 12 6 0 -2.111774 -0.969607 0.014351 13 1 0 -2.783865 -1.342305 -0.757259 14 1 0 -2.043615 -1.692211 0.827328 15 6 0 1.743870 1.076941 -1.104787 16 1 0 1.325314 2.039007 -0.807236 17 1 0 1.206908 0.719637 -1.981717 18 1 0 2.785850 1.238956 -1.388997 19 8 0 2.088432 -1.218082 -0.418016 20 1 0 2.986783 -1.143508 -0.742171 21 8 0 -2.759792 0.173002 0.629433 22 8 0 -3.128520 1.050325 -0.258019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0892256 0.7400953 0.7162160 ********************************************************************** 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 -- -19.37096 -19.31870 -19.25461 -10.35068 -10.34829 Alpha occ. eigenvalues -- -10.29102 -10.28609 -10.27910 -10.27851 -1.30524 Alpha occ. eigenvalues -- -1.13273 -0.98527 -0.91195 -0.86299 -0.79768 Alpha occ. eigenvalues -- -0.78491 -0.70876 -0.66930 -0.61624 -0.60665 Alpha occ. eigenvalues -- -0.59298 -0.58361 -0.55541 -0.53458 -0.52173 Alpha occ. eigenvalues -- -0.50645 -0.49703 -0.48836 -0.46616 -0.45118 Alpha occ. eigenvalues -- -0.44266 -0.43756 -0.42212 -0.40430 -0.36744 Alpha occ. eigenvalues -- -0.36303 -0.36088 Alpha virt. eigenvalues -- 0.02652 0.03447 0.03640 0.04308 0.05103 Alpha virt. eigenvalues -- 0.05258 0.05795 0.06244 0.06268 0.07271 Alpha virt. eigenvalues -- 0.07869 0.08291 0.09637 0.09958 0.10738 Alpha virt. eigenvalues -- 0.10829 0.11309 0.11606 0.12171 0.12718 Alpha virt. eigenvalues -- 0.12956 0.13187 0.13782 0.13845 0.14291 Alpha virt. eigenvalues -- 0.14889 0.15331 0.15781 0.16197 0.16470 Alpha virt. eigenvalues -- 0.17032 0.17553 0.17996 0.18708 0.18943 Alpha virt. eigenvalues -- 0.20008 0.20173 0.20719 0.21303 0.22375 Alpha virt. eigenvalues -- 0.22388 0.22865 0.23424 0.23551 0.24096 Alpha virt. eigenvalues -- 0.24451 0.24725 0.25076 0.25568 0.26016 Alpha virt. eigenvalues -- 0.26443 0.27054 0.27355 0.27771 0.28760 Alpha virt. eigenvalues -- 0.28781 0.29716 0.29817 0.30085 0.31052 Alpha virt. eigenvalues -- 0.31264 0.31935 0.32436 0.32740 0.33483 Alpha virt. eigenvalues -- 0.34237 0.34504 0.35083 0.35710 0.35754 Alpha virt. eigenvalues -- 0.36433 0.36832 0.37104 0.37417 0.37791 Alpha virt. eigenvalues -- 0.38280 0.39020 0.39186 0.39459 0.39710 Alpha virt. eigenvalues -- 0.39985 0.40499 0.41013 0.41267 0.42037 Alpha virt. eigenvalues -- 0.42388 0.42485 0.42697 0.43869 0.44553 Alpha virt. eigenvalues -- 0.44884 0.45367 0.45534 0.45855 0.46186 Alpha virt. eigenvalues -- 0.46521 0.47251 0.47678 0.47993 0.48576 Alpha virt. eigenvalues -- 0.48865 0.49366 0.49782 0.50454 0.51269 Alpha virt. eigenvalues -- 0.51660 0.52404 0.52736 0.53318 0.53785 Alpha virt. eigenvalues -- 0.54203 0.54379 0.55193 0.55811 0.56597 Alpha virt. eigenvalues -- 0.56926 0.57101 0.57635 0.58317 0.59099 Alpha virt. eigenvalues -- 0.59498 0.59793 0.60650 0.61299 0.61483 Alpha virt. eigenvalues -- 0.62064 0.62600 0.62746 0.63690 0.64567 Alpha virt. eigenvalues -- 0.64982 0.66661 0.67015 0.67723 0.68538 Alpha virt. eigenvalues -- 0.69365 0.69817 0.70041 0.71611 0.72522 Alpha virt. eigenvalues -- 0.72840 0.73209 0.74026 0.74590 0.74967 Alpha virt. eigenvalues -- 0.75385 0.76577 0.76628 0.77640 0.78007 Alpha virt. eigenvalues -- 0.78245 0.78864 0.79372 0.80668 0.80918 Alpha virt. eigenvalues -- 0.81112 0.81814 0.82274 0.83194 0.83633 Alpha virt. eigenvalues -- 0.84369 0.85149 0.85454 0.86200 0.86869 Alpha virt. eigenvalues -- 0.87012 0.87363 0.88137 0.89066 0.89281 Alpha virt. eigenvalues -- 0.90292 0.90420 0.90750 0.91473 0.91659 Alpha virt. eigenvalues -- 0.92308 0.93164 0.93489 0.94460 0.95180 Alpha virt. eigenvalues -- 0.95998 0.96186 0.96236 0.97076 0.97284 Alpha virt. eigenvalues -- 0.98419 0.99134 0.99953 1.00115 1.01221 Alpha virt. eigenvalues -- 1.01624 1.02149 1.03134 1.03662 1.04145 Alpha virt. eigenvalues -- 1.04340 1.04874 1.05422 1.06210 1.06890 Alpha virt. eigenvalues -- 1.07543 1.08006 1.09018 1.09662 1.10345 Alpha virt. eigenvalues -- 1.10843 1.11024 1.11655 1.11800 1.13082 Alpha virt. eigenvalues -- 1.13332 1.13613 1.15065 1.15576 1.16253 Alpha virt. eigenvalues -- 1.17178 1.17675 1.18321 1.19331 1.19641 Alpha virt. eigenvalues -- 1.20419 1.20889 1.21715 1.22427 1.23161 Alpha virt. eigenvalues -- 1.23733 1.23940 1.25251 1.25805 1.26127 Alpha virt. eigenvalues -- 1.27782 1.28551 1.29464 1.30065 1.31304 Alpha virt. eigenvalues -- 1.31703 1.32598 1.33639 1.34865 1.36030 Alpha virt. eigenvalues -- 1.36362 1.36531 1.37063 1.37852 1.38587 Alpha virt. eigenvalues -- 1.39593 1.39891 1.40815 1.41546 1.42630 Alpha virt. eigenvalues -- 1.43177 1.43683 1.45137 1.45910 1.46450 Alpha virt. eigenvalues -- 1.46703 1.48485 1.48956 1.49559 1.49995 Alpha virt. eigenvalues -- 1.50521 1.51137 1.51789 1.52324 1.52955 Alpha virt. eigenvalues -- 1.54161 1.54366 1.55121 1.55664 1.56427 Alpha virt. eigenvalues -- 1.57244 1.57916 1.58508 1.59347 1.59840 Alpha virt. eigenvalues -- 1.60288 1.60846 1.61269 1.61705 1.62170 Alpha virt. eigenvalues -- 1.63429 1.63703 1.64648 1.65273 1.65591 Alpha virt. eigenvalues -- 1.66359 1.66784 1.66986 1.67940 1.68813 Alpha virt. eigenvalues -- 1.69630 1.70079 1.70346 1.71596 1.71903 Alpha virt. eigenvalues -- 1.73102 1.74217 1.75778 1.75903 1.76657 Alpha virt. eigenvalues -- 1.77393 1.77700 1.78605 1.79080 1.79435 Alpha virt. eigenvalues -- 1.80227 1.81410 1.81496 1.83721 1.84553 Alpha virt. eigenvalues -- 1.85925 1.86265 1.86607 1.87091 1.88117 Alpha virt. eigenvalues -- 1.88918 1.89715 1.90630 1.91300 1.92678 Alpha virt. eigenvalues -- 1.93002 1.93833 1.94904 1.96318 1.96827 Alpha virt. eigenvalues -- 1.97859 1.98204 2.00298 2.00565 2.01264 Alpha virt. eigenvalues -- 2.01952 2.02709 2.03446 2.05344 2.05701 Alpha virt. eigenvalues -- 2.06542 2.07730 2.08469 2.09545 2.11197 Alpha virt. eigenvalues -- 2.11465 2.11741 2.12399 2.13167 2.14461 Alpha virt. eigenvalues -- 2.15383 2.16534 2.17252 2.18887 2.19371 Alpha virt. eigenvalues -- 2.19720 2.20971 2.21571 2.22448 2.23488 Alpha virt. eigenvalues -- 2.23830 2.25127 2.26080 2.28224 2.29233 Alpha virt. eigenvalues -- 2.30459 2.30969 2.31698 2.33201 2.34973 Alpha virt. eigenvalues -- 2.35164 2.36522 2.38204 2.38876 2.40055 Alpha virt. eigenvalues -- 2.40755 2.42051 2.43280 2.45188 2.46352 Alpha virt. eigenvalues -- 2.47464 2.49125 2.50238 2.52082 2.53327 Alpha virt. eigenvalues -- 2.53942 2.54756 2.58050 2.58346 2.58983 Alpha virt. eigenvalues -- 2.61156 2.62718 2.65263 2.68298 2.68695 Alpha virt. eigenvalues -- 2.71125 2.73393 2.74283 2.76971 2.77935 Alpha virt. eigenvalues -- 2.78902 2.80316 2.84939 2.87552 2.89150 Alpha virt. eigenvalues -- 2.89625 2.91598 2.94207 2.95537 2.97697 Alpha virt. eigenvalues -- 2.98361 2.99967 3.01907 3.03832 3.06238 Alpha virt. eigenvalues -- 3.06985 3.11160 3.11622 3.13682 3.17934 Alpha virt. eigenvalues -- 3.22140 3.23368 3.25442 3.28057 3.29523 Alpha virt. eigenvalues -- 3.31081 3.32962 3.33774 3.34899 3.36324 Alpha virt. eigenvalues -- 3.38527 3.38746 3.41399 3.41923 3.43423 Alpha virt. eigenvalues -- 3.44684 3.46111 3.46983 3.47104 3.47620 Alpha virt. eigenvalues -- 3.50103 3.50453 3.51162 3.52600 3.53692 Alpha virt. eigenvalues -- 3.54611 3.55033 3.57129 3.57376 3.59255 Alpha virt. eigenvalues -- 3.60196 3.60425 3.61044 3.63987 3.64238 Alpha virt. eigenvalues -- 3.65537 3.65860 3.67500 3.69117 3.69575 Alpha virt. eigenvalues -- 3.70229 3.71246 3.72033 3.73554 3.74037 Alpha virt. eigenvalues -- 3.75367 3.75862 3.77652 3.78681 3.79447 Alpha virt. eigenvalues -- 3.81306 3.81845 3.82443 3.82511 3.83496 Alpha virt. eigenvalues -- 3.85033 3.86735 3.88273 3.89414 3.90766 Alpha virt. eigenvalues -- 3.92015 3.93811 3.94921 3.96315 3.96895 Alpha virt. eigenvalues -- 3.97478 3.99056 3.99746 4.00677 4.03566 Alpha virt. eigenvalues -- 4.04068 4.05149 4.06325 4.07304 4.08093 Alpha virt. eigenvalues -- 4.09567 4.09824 4.11391 4.12395 4.13199 Alpha virt. eigenvalues -- 4.14791 4.15369 4.16221 4.17818 4.19550 Alpha virt. eigenvalues -- 4.20941 4.22550 4.23405 4.26241 4.26367 Alpha virt. eigenvalues -- 4.27448 4.28843 4.30545 4.32458 4.33085 Alpha virt. eigenvalues -- 4.34564 4.36886 4.39170 4.39425 4.40934 Alpha virt. eigenvalues -- 4.43484 4.44374 4.45456 4.46177 4.46465 Alpha virt. eigenvalues -- 4.47825 4.49168 4.50671 4.52898 4.54243 Alpha virt. eigenvalues -- 4.55632 4.56613 4.57736 4.58930 4.59881 Alpha virt. eigenvalues -- 4.61961 4.63260 4.64148 4.65820 4.66473 Alpha virt. eigenvalues -- 4.68246 4.68956 4.71316 4.72017 4.73042 Alpha virt. eigenvalues -- 4.73963 4.76013 4.77774 4.79390 4.80685 Alpha virt. eigenvalues -- 4.82106 4.82469 4.85272 4.86798 4.88262 Alpha virt. eigenvalues -- 4.88558 4.90406 4.91798 4.92616 4.94125 Alpha virt. eigenvalues -- 4.98457 4.99574 5.01849 5.03519 5.04522 Alpha virt. eigenvalues -- 5.05315 5.07981 5.08947 5.11186 5.11216 Alpha virt. eigenvalues -- 5.12131 5.13090 5.15344 5.15946 5.16406 Alpha virt. eigenvalues -- 5.17376 5.19250 5.22384 5.23933 5.25098 Alpha virt. eigenvalues -- 5.25843 5.26153 5.26588 5.27641 5.29390 Alpha virt. eigenvalues -- 5.30550 5.33046 5.34248 5.37059 5.38193 Alpha virt. eigenvalues -- 5.39426 5.41610 5.41687 5.45306 5.46091 Alpha virt. eigenvalues -- 5.47374 5.50560 5.53282 5.54406 5.55274 Alpha virt. eigenvalues -- 5.56258 5.59825 5.62285 5.64010 5.66916 Alpha virt. eigenvalues -- 5.68132 5.70085 5.70221 5.72717 5.78633 Alpha virt. eigenvalues -- 5.81377 5.83214 5.86668 5.88714 5.90968 Alpha virt. eigenvalues -- 5.91846 5.92016 5.93639 5.97344 5.98833 Alpha virt. eigenvalues -- 6.01180 6.02575 6.04620 6.07757 6.08742 Alpha virt. eigenvalues -- 6.12946 6.16978 6.18350 6.20992 6.24273 Alpha virt. eigenvalues -- 6.25754 6.35740 6.41422 6.41903 6.48388 Alpha virt. eigenvalues -- 6.48970 6.54070 6.55591 6.59846 6.61012 Alpha virt. eigenvalues -- 6.63480 6.65214 6.66848 6.67064 6.68620 Alpha virt. eigenvalues -- 6.70373 6.75232 6.76243 6.76866 6.78914 Alpha virt. eigenvalues -- 6.80051 6.87987 6.92862 6.97100 7.05759 Alpha virt. eigenvalues -- 7.09551 7.12438 7.16514 7.18149 7.24026 Alpha virt. eigenvalues -- 7.24596 7.28603 7.34066 7.37437 7.43061 Alpha virt. eigenvalues -- 7.55206 7.66226 7.76130 7.92520 7.96886 Alpha virt. eigenvalues -- 8.24313 8.33183 13.24253 14.82198 16.71644 Alpha virt. eigenvalues -- 17.31700 17.64087 17.82282 18.01521 18.45255 Alpha virt. eigenvalues -- 19.41249 Beta occ. eigenvalues -- -19.36202 -19.30196 -19.25461 -10.35068 -10.34864 Beta occ. eigenvalues -- -10.29074 -10.28610 -10.27909 -10.27851 -1.27686 Beta occ. eigenvalues -- -1.13272 -0.95707 -0.90806 -0.85633 -0.79766 Beta occ. eigenvalues -- -0.77952 -0.70267 -0.66800 -0.60514 -0.59130 Beta occ. eigenvalues -- -0.58445 -0.56677 -0.53826 -0.53166 -0.51944 Beta occ. eigenvalues -- -0.50293 -0.49184 -0.46948 -0.45648 -0.45074 Beta occ. eigenvalues -- -0.43685 -0.43488 -0.42147 -0.40120 -0.36461 Beta occ. eigenvalues -- -0.34639 Beta virt. eigenvalues -- -0.02947 0.02657 0.03524 0.03641 0.04333 Beta virt. eigenvalues -- 0.05143 0.05288 0.05806 0.06294 0.06318 Beta virt. eigenvalues -- 0.07299 0.07887 0.08302 0.09677 0.09980 Beta virt. eigenvalues -- 0.10806 0.10876 0.11353 0.11624 0.12218 Beta virt. eigenvalues -- 0.12770 0.12964 0.13198 0.13805 0.13874 Beta virt. eigenvalues -- 0.14307 0.14912 0.15471 0.16007 0.16244 Beta virt. eigenvalues -- 0.16515 0.17118 0.17588 0.18214 0.18754 Beta virt. eigenvalues -- 0.18995 0.20038 0.20230 0.20741 0.21402 Beta virt. eigenvalues -- 0.22443 0.22686 0.23012 0.23464 0.23676 Beta virt. eigenvalues -- 0.24228 0.24506 0.24801 0.25399 0.25879 Beta virt. eigenvalues -- 0.26061 0.26489 0.27123 0.27527 0.27876 Beta virt. eigenvalues -- 0.28832 0.28889 0.29751 0.30088 0.30137 Beta virt. eigenvalues -- 0.31116 0.31321 0.32076 0.32491 0.32823 Beta virt. eigenvalues -- 0.33519 0.34250 0.34535 0.35119 0.35720 Beta virt. eigenvalues -- 0.35833 0.36474 0.36849 0.37155 0.37466 Beta virt. eigenvalues -- 0.37799 0.38304 0.39052 0.39206 0.39482 Beta virt. eigenvalues -- 0.39733 0.40000 0.40536 0.41036 0.41312 Beta virt. eigenvalues -- 0.42078 0.42437 0.42514 0.42719 0.43916 Beta virt. eigenvalues -- 0.44595 0.44915 0.45392 0.45547 0.45914 Beta virt. eigenvalues -- 0.46224 0.46573 0.47264 0.47728 0.48042 Beta virt. eigenvalues -- 0.48600 0.48887 0.49407 0.49793 0.50478 Beta virt. eigenvalues -- 0.51304 0.51667 0.52433 0.52785 0.53349 Beta virt. eigenvalues -- 0.53815 0.54239 0.54397 0.55227 0.55850 Beta virt. eigenvalues -- 0.56644 0.56949 0.57126 0.57681 0.58347 Beta virt. eigenvalues -- 0.59126 0.59624 0.59849 0.60688 0.61330 Beta virt. eigenvalues -- 0.61503 0.62122 0.62649 0.62780 0.63721 Beta virt. eigenvalues -- 0.64614 0.65080 0.66690 0.67069 0.67750 Beta virt. eigenvalues -- 0.68569 0.69477 0.69841 0.70081 0.71671 Beta virt. eigenvalues -- 0.72542 0.72886 0.73270 0.74057 0.74868 Beta virt. eigenvalues -- 0.75012 0.75495 0.76635 0.76644 0.77695 Beta virt. eigenvalues -- 0.78099 0.78276 0.78895 0.79548 0.80866 Beta virt. eigenvalues -- 0.81041 0.81334 0.81841 0.82401 0.83227 Beta virt. eigenvalues -- 0.83702 0.84410 0.85210 0.85564 0.86240 Beta virt. eigenvalues -- 0.86941 0.87054 0.87440 0.88171 0.89209 Beta virt. eigenvalues -- 0.89391 0.90385 0.90474 0.90851 0.91619 Beta virt. eigenvalues -- 0.91723 0.92347 0.93266 0.93585 0.94526 Beta virt. eigenvalues -- 0.95287 0.96080 0.96213 0.96301 0.97262 Beta virt. eigenvalues -- 0.97358 0.98486 0.99250 1.00004 1.00275 Beta virt. eigenvalues -- 1.01292 1.01703 1.02200 1.03177 1.03746 Beta virt. eigenvalues -- 1.04167 1.04406 1.04927 1.05501 1.06290 Beta virt. eigenvalues -- 1.06971 1.07560 1.08069 1.09084 1.09756 Beta virt. eigenvalues -- 1.10371 1.10923 1.11049 1.11770 1.11861 Beta virt. eigenvalues -- 1.13124 1.13344 1.13652 1.15093 1.15612 Beta virt. eigenvalues -- 1.16278 1.17322 1.17706 1.18382 1.19344 Beta virt. eigenvalues -- 1.19693 1.20459 1.20968 1.21728 1.22441 Beta virt. eigenvalues -- 1.23212 1.23848 1.23955 1.25335 1.25850 Beta virt. eigenvalues -- 1.26196 1.27816 1.28560 1.29539 1.30106 Beta virt. eigenvalues -- 1.31341 1.31724 1.32615 1.33658 1.34902 Beta virt. eigenvalues -- 1.36046 1.36396 1.36619 1.37102 1.37918 Beta virt. eigenvalues -- 1.38675 1.39655 1.39901 1.40847 1.41720 Beta virt. eigenvalues -- 1.42686 1.43200 1.43798 1.45263 1.45969 Beta virt. eigenvalues -- 1.46532 1.46857 1.48525 1.49026 1.49608 Beta virt. eigenvalues -- 1.50097 1.50571 1.51173 1.51842 1.52437 Beta virt. eigenvalues -- 1.53011 1.54187 1.54408 1.55173 1.55727 Beta virt. eigenvalues -- 1.56524 1.57312 1.57980 1.58547 1.59376 Beta virt. eigenvalues -- 1.59882 1.60336 1.60901 1.61325 1.61731 Beta virt. eigenvalues -- 1.62419 1.63501 1.63733 1.64694 1.65335 Beta virt. eigenvalues -- 1.65620 1.66402 1.66803 1.67001 1.68022 Beta virt. eigenvalues -- 1.68870 1.69708 1.70166 1.70398 1.71666 Beta virt. eigenvalues -- 1.71993 1.73185 1.74243 1.75814 1.75936 Beta virt. eigenvalues -- 1.76681 1.77453 1.77759 1.78733 1.79110 Beta virt. eigenvalues -- 1.79495 1.80280 1.81498 1.81586 1.83793 Beta virt. eigenvalues -- 1.84644 1.86028 1.86344 1.86908 1.87162 Beta virt. eigenvalues -- 1.88200 1.88959 1.89777 1.90659 1.91360 Beta virt. eigenvalues -- 1.92795 1.93177 1.93877 1.95135 1.96375 Beta virt. eigenvalues -- 1.97153 1.97902 1.98495 2.00332 2.00716 Beta virt. eigenvalues -- 2.01371 2.02025 2.02883 2.03527 2.05683 Beta virt. eigenvalues -- 2.05911 2.06635 2.08088 2.08713 2.09714 Beta virt. eigenvalues -- 2.11290 2.11757 2.11900 2.12812 2.13427 Beta virt. eigenvalues -- 2.14594 2.15805 2.16758 2.17570 2.19118 Beta virt. eigenvalues -- 2.19561 2.19933 2.21546 2.21973 2.22739 Beta virt. eigenvalues -- 2.23665 2.24198 2.25951 2.26449 2.28664 Beta virt. eigenvalues -- 2.29615 2.30545 2.31322 2.32285 2.33397 Beta virt. eigenvalues -- 2.35048 2.35213 2.36843 2.38514 2.39017 Beta virt. eigenvalues -- 2.40311 2.40984 2.42427 2.43421 2.45547 Beta virt. eigenvalues -- 2.46756 2.47717 2.49275 2.50393 2.52182 Beta virt. eigenvalues -- 2.53452 2.54227 2.54974 2.58310 2.58573 Beta virt. eigenvalues -- 2.59181 2.61339 2.62896 2.65686 2.68632 Beta virt. eigenvalues -- 2.68990 2.71275 2.73584 2.74535 2.77194 Beta virt. eigenvalues -- 2.78090 2.79135 2.80555 2.85345 2.87629 Beta virt. eigenvalues -- 2.89431 2.89848 2.92116 2.94445 2.95717 Beta virt. eigenvalues -- 2.98234 2.98612 3.00164 3.01954 3.03998 Beta virt. eigenvalues -- 3.06344 3.07051 3.11380 3.11833 3.14225 Beta virt. eigenvalues -- 3.18119 3.22501 3.23732 3.25834 3.28128 Beta virt. eigenvalues -- 3.29682 3.31137 3.33276 3.33829 3.35001 Beta virt. eigenvalues -- 3.36500 3.38572 3.39040 3.41465 3.41958 Beta virt. eigenvalues -- 3.43487 3.44757 3.46381 3.47085 3.47361 Beta virt. eigenvalues -- 3.47791 3.50177 3.50498 3.51243 3.52621 Beta virt. eigenvalues -- 3.53756 3.54645 3.55051 3.57169 3.57398 Beta virt. eigenvalues -- 3.59305 3.60256 3.60477 3.61086 3.64142 Beta virt. eigenvalues -- 3.64264 3.65585 3.65874 3.67522 3.69187 Beta virt. eigenvalues -- 3.69604 3.70243 3.71299 3.72064 3.73565 Beta virt. eigenvalues -- 3.74084 3.75409 3.75887 3.77659 3.78752 Beta virt. eigenvalues -- 3.79607 3.81384 3.81894 3.82500 3.82551 Beta virt. eigenvalues -- 3.83533 3.85076 3.86783 3.88297 3.89454 Beta virt. eigenvalues -- 3.90795 3.92156 3.93863 3.94971 3.96363 Beta virt. eigenvalues -- 3.96939 3.97541 3.99119 3.99872 4.00779 Beta virt. eigenvalues -- 4.03599 4.04149 4.05215 4.06362 4.07360 Beta virt. eigenvalues -- 4.08241 4.09604 4.09990 4.11448 4.12480 Beta virt. eigenvalues -- 4.13286 4.15027 4.15437 4.16278 4.17913 Beta virt. eigenvalues -- 4.19633 4.21392 4.22689 4.23663 4.26347 Beta virt. eigenvalues -- 4.26440 4.27476 4.28883 4.30637 4.32706 Beta virt. eigenvalues -- 4.33508 4.34803 4.36972 4.39478 4.39632 Beta virt. eigenvalues -- 4.41566 4.43727 4.44596 4.45563 4.46212 Beta virt. eigenvalues -- 4.46869 4.48059 4.50014 4.51191 4.53126 Beta virt. eigenvalues -- 4.54370 4.55811 4.56671 4.57747 4.59144 Beta virt. eigenvalues -- 4.60061 4.62166 4.63351 4.64212 4.65912 Beta virt. eigenvalues -- 4.66579 4.68545 4.69157 4.71583 4.72237 Beta virt. eigenvalues -- 4.73327 4.74163 4.76096 4.77853 4.80227 Beta virt. eigenvalues -- 4.80756 4.82255 4.82783 4.85308 4.86813 Beta virt. eigenvalues -- 4.88312 4.88675 4.90498 4.92024 4.92965 Beta virt. eigenvalues -- 4.94153 4.98552 4.99609 5.01906 5.03628 Beta virt. eigenvalues -- 5.04608 5.05349 5.08038 5.09002 5.11220 Beta virt. eigenvalues -- 5.11260 5.12179 5.13219 5.15357 5.15992 Beta virt. eigenvalues -- 5.16464 5.17449 5.19315 5.22421 5.23974 Beta virt. eigenvalues -- 5.25188 5.25885 5.26206 5.26636 5.27664 Beta virt. eigenvalues -- 5.29424 5.30576 5.33111 5.34276 5.37100 Beta virt. eigenvalues -- 5.38225 5.39446 5.41641 5.41737 5.45345 Beta virt. eigenvalues -- 5.46151 5.47421 5.50577 5.53329 5.54423 Beta virt. eigenvalues -- 5.55360 5.56330 5.59845 5.62548 5.64035 Beta virt. eigenvalues -- 5.66996 5.68209 5.70190 5.70436 5.72911 Beta virt. eigenvalues -- 5.78768 5.81574 5.83725 5.86986 5.88868 Beta virt. eigenvalues -- 5.91292 5.92418 5.92432 5.94645 5.97618 Beta virt. eigenvalues -- 5.98898 6.01416 6.02867 6.05039 6.08021 Beta virt. eigenvalues -- 6.09193 6.13261 6.17683 6.18771 6.23598 Beta virt. eigenvalues -- 6.26462 6.29365 6.37352 6.41926 6.43581 Beta virt. eigenvalues -- 6.48887 6.50980 6.54910 6.55726 6.61233 Beta virt. eigenvalues -- 6.61785 6.63929 6.65493 6.67071 6.68372 Beta virt. eigenvalues -- 6.70343 6.70615 6.75347 6.77426 6.79139 Beta virt. eigenvalues -- 6.82715 6.84376 6.89467 6.96354 7.00190 Beta virt. eigenvalues -- 7.05832 7.09604 7.16568 7.18165 7.18477 Beta virt. eigenvalues -- 7.25159 7.25907 7.30089 7.35374 7.37638 Beta virt. eigenvalues -- 7.46165 7.55218 7.66230 7.77148 7.93780 Beta virt. eigenvalues -- 7.96929 8.25351 8.33197 13.27147 14.83610 Beta virt. eigenvalues -- 16.71644 17.31705 17.64091 17.82281 18.01524 Beta virt. eigenvalues -- 18.45263 19.41251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.441380 0.490355 0.018353 -0.030198 -0.044109 -0.025544 2 C 0.490355 6.856430 0.443062 0.413161 -0.334074 -0.021846 3 H 0.018353 0.443062 0.359506 0.003137 -0.011089 -0.032898 4 H -0.030198 0.413161 0.003137 0.390334 -0.050554 0.016284 5 C -0.044109 -0.334074 -0.011089 -0.050554 6.288249 -0.858508 6 C -0.025544 -0.021846 -0.032898 0.016284 -0.858508 6.709256 7 H -0.013203 0.004475 -0.004837 0.003661 -0.202733 0.485670 8 H -0.062903 -0.156839 -0.017348 -0.001440 -0.091819 0.355765 9 C 0.006393 -0.010731 0.007541 -0.001894 0.173679 -0.120369 10 H 0.005063 0.020070 0.001144 0.000124 0.018735 -0.028796 11 H 0.001786 0.001678 0.002188 -0.001075 0.034128 -0.084291 12 C -0.001711 -0.023777 -0.000128 -0.000326 -0.071031 0.077073 13 H -0.000290 -0.000835 -0.000132 0.000027 0.000242 0.023107 14 H -0.000107 -0.001849 -0.000294 0.000070 -0.008217 -0.005266 15 C -0.018225 -0.069300 -0.020709 -0.014624 -0.199368 -0.069310 16 H -0.007060 -0.044935 -0.012365 0.003759 -0.009653 0.018536 17 H -0.002197 -0.005613 0.001221 -0.003294 -0.024308 -0.091660 18 H 0.000497 -0.022979 -0.003125 -0.006638 -0.093410 0.032338 19 O 0.012325 0.055798 -0.000062 0.000080 -0.690410 0.162518 20 H 0.007430 -0.014874 -0.003162 -0.003688 0.069337 -0.044829 21 O 0.000475 0.001519 -0.000322 0.000098 0.006131 -0.015286 22 O 0.000113 0.001570 0.000451 0.000061 -0.005643 0.006824 7 8 9 10 11 12 1 H -0.013203 -0.062903 0.006393 0.005063 0.001786 -0.001711 2 C 0.004475 -0.156839 -0.010731 0.020070 0.001678 -0.023777 3 H -0.004837 -0.017348 0.007541 0.001144 0.002188 -0.000128 4 H 0.003661 -0.001440 -0.001894 0.000124 -0.001075 -0.000326 5 C -0.202733 -0.091819 0.173679 0.018735 0.034128 -0.071031 6 C 0.485670 0.355765 -0.120369 -0.028796 -0.084291 0.077073 7 H 0.507900 0.000979 -0.023627 0.027264 -0.039105 -0.044966 8 H 0.000979 0.756706 -0.173151 -0.100794 0.007621 0.050025 9 C -0.023627 -0.173151 6.103635 0.497691 0.396761 -0.320462 10 H 0.027264 -0.100794 0.497691 0.707343 -0.128695 -0.210964 11 H -0.039105 0.007621 0.396761 -0.128695 0.599503 0.033972 12 C -0.044966 0.050025 -0.320462 -0.210964 0.033972 6.179710 13 H 0.005434 0.009550 -0.057866 -0.006443 -0.033724 0.379046 14 H -0.013850 0.003299 -0.072372 -0.027824 0.001306 0.401850 15 C -0.018296 0.067474 -0.035829 -0.017272 -0.016310 0.005138 16 H 0.011101 0.013548 -0.014556 -0.004596 -0.008980 0.005767 17 H -0.015573 0.010375 0.006949 -0.026064 -0.002778 0.009108 18 H 0.000951 0.000972 0.001550 0.002689 0.004279 -0.001112 19 O 0.032536 0.009749 0.006154 -0.037127 0.006469 0.003401 20 H -0.001493 -0.000305 0.005608 -0.000978 -0.000093 0.002419 21 O -0.028879 -0.016901 0.081714 0.006774 0.012413 -0.104587 22 O 0.008622 -0.010399 -0.021125 0.025095 -0.037761 -0.041987 13 14 15 16 17 18 1 H -0.000290 -0.000107 -0.018225 -0.007060 -0.002197 0.000497 2 C -0.000835 -0.001849 -0.069300 -0.044935 -0.005613 -0.022979 3 H -0.000132 -0.000294 -0.020709 -0.012365 0.001221 -0.003125 4 H 0.000027 0.000070 -0.014624 0.003759 -0.003294 -0.006638 5 C 0.000242 -0.008217 -0.199368 -0.009653 -0.024308 -0.093410 6 C 0.023107 -0.005266 -0.069310 0.018536 -0.091660 0.032338 7 H 0.005434 -0.013850 -0.018296 0.011101 -0.015573 0.000951 8 H 0.009550 0.003299 0.067474 0.013548 0.010375 0.000972 9 C -0.057866 -0.072372 -0.035829 -0.014556 0.006949 0.001550 10 H -0.006443 -0.027824 -0.017272 -0.004596 -0.026064 0.002689 11 H -0.033724 0.001306 -0.016310 -0.008980 -0.002778 0.004279 12 C 0.379046 0.401850 0.005138 0.005767 0.009108 -0.001112 13 H 0.461807 -0.047337 0.002560 0.000837 0.000769 -0.000135 14 H -0.047337 0.449782 0.003885 0.000356 0.002089 -0.000103 15 C 0.002560 0.003885 6.496565 0.378393 0.396278 0.461267 16 H 0.000837 0.000356 0.378393 0.381454 -0.008484 -0.006895 17 H 0.000769 0.002089 0.396278 -0.008484 0.466365 -0.030996 18 H -0.000135 -0.000103 0.461267 -0.006895 -0.030996 0.406542 19 O 0.001243 -0.000670 0.056112 0.000913 0.032340 -0.000208 20 H 0.000176 0.000050 0.007506 -0.000116 0.012369 -0.003898 21 O -0.088786 0.086040 -0.003799 -0.001738 -0.001384 0.000430 22 O 0.029249 0.001595 -0.001647 -0.000189 -0.000907 -0.000091 19 20 21 22 1 H 0.012325 0.007430 0.000475 0.000113 2 C 0.055798 -0.014874 0.001519 0.001570 3 H -0.000062 -0.003162 -0.000322 0.000451 4 H 0.000080 -0.003688 0.000098 0.000061 5 C -0.690410 0.069337 0.006131 -0.005643 6 C 0.162518 -0.044829 -0.015286 0.006824 7 H 0.032536 -0.001493 -0.028879 0.008622 8 H 0.009749 -0.000305 -0.016901 -0.010399 9 C 0.006154 0.005608 0.081714 -0.021125 10 H -0.037127 -0.000978 0.006774 0.025095 11 H 0.006469 -0.000093 0.012413 -0.037761 12 C 0.003401 0.002419 -0.104587 -0.041987 13 H 0.001243 0.000176 -0.088786 0.029249 14 H -0.000670 0.000050 0.086040 0.001595 15 C 0.056112 0.007506 -0.003799 -0.001647 16 H 0.000913 -0.000116 -0.001738 -0.000189 17 H 0.032340 0.012369 -0.001384 -0.000907 18 H -0.000208 -0.003898 0.000430 -0.000091 19 O 8.978631 0.164124 -0.001125 -0.000527 20 H 0.164124 0.707715 -0.000176 -0.000131 21 O -0.001125 -0.000176 8.547636 -0.296230 22 O -0.000527 -0.000131 -0.296230 8.700031 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003000 0.000479 0.000427 0.000341 0.003813 -0.003211 2 C 0.000479 0.003147 0.001240 -0.000845 -0.001166 -0.000744 3 H 0.000427 0.001240 0.001165 -0.001059 0.000331 -0.001239 4 H 0.000341 -0.000845 -0.001059 0.001184 -0.001414 0.001955 5 C 0.003813 -0.001166 0.000331 -0.001414 0.005464 -0.005716 6 C -0.003211 -0.000744 -0.001239 0.001955 -0.005716 0.008654 7 H 0.000415 0.000287 0.001248 -0.000359 0.002258 -0.001663 8 H 0.000128 -0.002971 -0.001466 0.000582 -0.005583 0.005903 9 C -0.000412 -0.000184 -0.000396 0.000249 0.003064 -0.005784 10 H 0.000222 0.003117 0.000444 -0.000016 0.004999 -0.015948 11 H -0.000168 -0.001251 -0.000476 0.000150 -0.003160 0.009544 12 C -0.000140 -0.000691 -0.000039 -0.000049 -0.003394 0.010580 13 H 0.000005 0.000058 0.000060 -0.000020 -0.000665 -0.003331 14 H -0.000004 -0.000209 0.000071 -0.000047 -0.000497 -0.000658 15 C 0.001201 0.000907 0.000060 -0.001165 -0.002002 0.001351 16 H 0.000518 0.000040 0.000642 -0.000584 0.002873 -0.000248 17 H 0.000264 -0.000578 -0.000016 -0.000087 0.000597 0.003330 18 H -0.000675 -0.000906 -0.000779 0.001090 -0.002369 -0.001272 19 O -0.000183 0.000032 -0.000067 0.000114 -0.000319 0.000541 20 H 0.000104 0.000163 0.000037 -0.000072 -0.000008 0.000124 21 O -0.000075 -0.000787 -0.000388 0.000034 0.000987 -0.002905 22 O -0.000009 0.000696 0.000139 0.000029 0.001115 0.007433 7 8 9 10 11 12 1 H 0.000415 0.000128 -0.000412 0.000222 -0.000168 -0.000140 2 C 0.000287 -0.002971 -0.000184 0.003117 -0.001251 -0.000691 3 H 0.001248 -0.001466 -0.000396 0.000444 -0.000476 -0.000039 4 H -0.000359 0.000582 0.000249 -0.000016 0.000150 -0.000049 5 C 0.002258 -0.005583 0.003064 0.004999 -0.003160 -0.003394 6 C -0.001663 0.005903 -0.005784 -0.015948 0.009544 0.010580 7 H 0.000206 -0.008035 0.002421 0.007424 -0.005347 0.004428 8 H -0.008035 0.016014 0.000896 -0.019577 0.008380 0.001999 9 C 0.002421 0.000896 0.061764 -0.028267 -0.005039 -0.022485 10 H 0.007424 -0.019577 -0.028267 0.133082 -0.050209 -0.021371 11 H -0.005347 0.008380 -0.005039 -0.050209 0.028111 0.002769 12 C 0.004428 0.001999 -0.022485 -0.021371 0.002769 -0.013316 13 H -0.000136 -0.001146 0.003909 -0.003214 0.005104 0.013840 14 H 0.001992 -0.000926 -0.000607 -0.005547 0.001788 0.011407 15 C -0.001069 -0.000064 0.002950 -0.001230 0.002826 -0.000352 16 H 0.001165 -0.001351 0.001899 0.001583 -0.000643 0.000083 17 H -0.000910 0.000458 0.002482 -0.005957 0.005637 -0.000606 18 H -0.000442 0.001010 -0.000823 -0.001556 0.000262 0.000196 19 O -0.000512 0.001114 0.001959 -0.003834 0.001820 0.000292 20 H 0.000144 -0.000413 -0.000343 0.000836 -0.000291 -0.000046 21 O -0.008357 0.008328 0.005777 -0.007856 0.007923 -0.005096 22 O 0.003337 -0.001644 -0.004261 0.005299 -0.011191 0.009937 13 14 15 16 17 18 1 H 0.000005 -0.000004 0.001201 0.000518 0.000264 -0.000675 2 C 0.000058 -0.000209 0.000907 0.000040 -0.000578 -0.000906 3 H 0.000060 0.000071 0.000060 0.000642 -0.000016 -0.000779 4 H -0.000020 -0.000047 -0.001165 -0.000584 -0.000087 0.001090 5 C -0.000665 -0.000497 -0.002002 0.002873 0.000597 -0.002369 6 C -0.003331 -0.000658 0.001351 -0.000248 0.003330 -0.001272 7 H -0.000136 0.001992 -0.001069 0.001165 -0.000910 -0.000442 8 H -0.001146 -0.000926 -0.000064 -0.001351 0.000458 0.001010 9 C 0.003909 -0.000607 0.002950 0.001899 0.002482 -0.000823 10 H -0.003214 -0.005547 -0.001230 0.001583 -0.005957 -0.001556 11 H 0.005104 0.001788 0.002826 -0.000643 0.005637 0.000262 12 C 0.013840 0.011407 -0.000352 0.000083 -0.000606 0.000196 13 H -0.004323 -0.000324 -0.000353 -0.000089 -0.000296 0.000020 14 H -0.000324 -0.000160 -0.000403 -0.000046 -0.000271 0.000032 15 C -0.000353 -0.000403 0.000846 -0.002131 -0.003224 0.003167 16 H -0.000089 -0.000046 -0.002131 0.000137 -0.005315 0.001427 17 H -0.000296 -0.000271 -0.003224 -0.005315 -0.000721 0.006224 18 H 0.000020 0.000032 0.003167 0.001427 0.006224 -0.004946 19 O -0.000143 0.000093 -0.000640 -0.000456 -0.000304 0.000653 20 H 0.000007 0.000006 0.000078 0.000102 -0.000256 -0.000158 21 O -0.006391 -0.003656 0.001735 0.000164 0.000763 0.000067 22 O -0.003504 0.001905 -0.000865 0.000408 -0.000544 -0.000238 19 20 21 22 1 H -0.000183 0.000104 -0.000075 -0.000009 2 C 0.000032 0.000163 -0.000787 0.000696 3 H -0.000067 0.000037 -0.000388 0.000139 4 H 0.000114 -0.000072 0.000034 0.000029 5 C -0.000319 -0.000008 0.000987 0.001115 6 C 0.000541 0.000124 -0.002905 0.007433 7 H -0.000512 0.000144 -0.008357 0.003337 8 H 0.001114 -0.000413 0.008328 -0.001644 9 C 0.001959 -0.000343 0.005777 -0.004261 10 H -0.003834 0.000836 -0.007856 0.005299 11 H 0.001820 -0.000291 0.007923 -0.011191 12 C 0.000292 -0.000046 -0.005096 0.009937 13 H -0.000143 0.000007 -0.006391 -0.003504 14 H 0.000093 0.000006 -0.003656 0.001905 15 C -0.000640 0.000078 0.001735 -0.000865 16 H -0.000456 0.000102 0.000164 0.000408 17 H -0.000304 -0.000256 0.000763 -0.000544 18 H 0.000653 -0.000158 0.000067 -0.000238 19 O 0.000075 -0.000068 0.000424 -0.000195 20 H -0.000068 -0.000012 -0.000013 0.000018 21 O 0.000424 -0.000013 0.461925 -0.162160 22 O -0.000195 0.000018 -0.162160 0.856531 Mulliken charges and spin densities: 1 2 1 H 0.221378 0.000041 2 C -1.580466 -0.000169 3 H 0.269868 -0.000059 4 H 0.282935 0.000011 5 C 2.104424 -0.000793 6 C -0.488768 0.006696 7 H 0.317969 -0.001506 8 H 0.345835 0.001634 9 C -0.435692 0.018766 10 H 0.277561 -0.007576 11 H 0.250709 -0.003464 12 C -0.326458 -0.012054 13 H 0.321502 -0.000933 14 H 0.227568 0.003938 15 C -1.390491 0.001622 16 H 0.304901 0.000179 17 H 0.275395 0.000669 18 H 0.258077 -0.000016 19 O -0.792264 0.000396 20 H 0.097008 -0.000061 21 O -0.184018 0.290442 22 O -0.356972 0.702236 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.806286 -0.000176 5 C 2.104424 -0.000793 6 C 0.175036 0.006824 9 C 0.092578 0.007726 12 C 0.222612 -0.009049 15 C -0.552117 0.002454 19 O -0.695256 0.000335 21 O -0.184018 0.290442 22 O -0.356972 0.702236 Electronic spatial extent (au): = 1685.3456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5418 Y= -0.9172 Z= -0.2441 Tot= 2.7132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7170 YY= -57.6079 ZZ= -55.9200 XY= 7.9538 XZ= -0.6250 YZ= -0.0235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6354 YY= -0.5263 ZZ= 1.1617 XY= 7.9538 XZ= -0.6250 YZ= -0.0235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.2782 YYY= -0.0483 ZZZ= -0.6494 XYY= -7.4541 XXY= -21.2258 XXZ= -9.7164 XZZ= -2.6194 YZZ= -2.4683 YYZ= 1.2902 XYZ= 0.9878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1516.2024 YYYY= -312.7721 ZZZZ= -276.7349 XXXY= 13.7706 XXXZ= -31.5794 YYYX= -7.0059 YYYZ= 3.2279 ZZZX= -7.0619 ZZZY= -0.2827 XXYY= -318.1662 XXZZ= -303.0276 YYZZ= -94.7341 XXYZ= 8.7381 YYXZ= -4.1180 ZZXY= -7.8212 N-N= 4.882142912518D+02 E-N=-2.056673559936D+03 KE= 4.593177623892D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00299 -0.00107 -0.00100 2 C(13) -0.00002 -0.01923 -0.00686 -0.00641 3 H(1) 0.00000 0.00543 0.00194 0.00181 4 H(1) 0.00000 0.01252 0.00447 0.00418 5 C(13) 0.00002 0.02184 0.00779 0.00728 6 C(13) -0.00030 -0.33262 -0.11869 -0.11095 7 H(1) 0.00006 0.25406 0.09066 0.08475 8 H(1) 0.00003 0.13405 0.04783 0.04471 9 C(13) 0.00542 6.09469 2.17474 2.03297 10 H(1) -0.00040 -1.78675 -0.63756 -0.59600 11 H(1) -0.00015 -0.67972 -0.24254 -0.22673 12 C(13) -0.01088 -12.23109 -4.36436 -4.07985 13 H(1) 0.00392 17.53947 6.25852 5.85054 14 H(1) 0.00002 0.09239 0.03297 0.03082 15 C(13) 0.00003 0.03603 0.01285 0.01202 16 H(1) 0.00001 0.02448 0.00874 0.00817 17 H(1) 0.00001 0.03515 0.01254 0.01173 18 H(1) 0.00000 -0.00113 -0.00040 -0.00038 19 O(17) 0.00007 -0.04266 -0.01522 -0.01423 20 H(1) 0.00000 0.00570 0.00203 0.00190 21 O(17) 0.04091 -24.79730 -8.84829 -8.27149 22 O(17) 0.03992 -24.20044 -8.63532 -8.07240 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001163 -0.000677 -0.000486 2 Atom 0.001541 -0.000829 -0.000711 3 Atom 0.001504 -0.000826 -0.000678 4 Atom 0.000994 -0.000511 -0.000483 5 Atom 0.002764 -0.001352 -0.001412 6 Atom 0.006789 -0.003092 -0.003697 7 Atom 0.009158 -0.005017 -0.004141 8 Atom 0.003417 -0.001557 -0.001860 9 Atom 0.013848 -0.009441 -0.004408 10 Atom 0.001042 0.001183 -0.002225 11 Atom 0.006179 -0.004824 -0.001355 12 Atom -0.003468 0.010305 -0.006837 13 Atom -0.009969 0.013621 -0.003652 14 Atom -0.004118 0.012354 -0.008237 15 Atom 0.002213 -0.001168 -0.001045 16 Atom 0.002517 -0.001126 -0.001391 17 Atom 0.002035 -0.001405 -0.000630 18 Atom 0.001255 -0.000674 -0.000580 19 Atom 0.001587 -0.000664 -0.000922 20 Atom 0.001009 -0.000445 -0.000564 21 Atom 1.109196 -0.277962 -0.831234 22 Atom 2.060840 -0.584058 -1.476782 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000297 0.000670 -0.000116 2 Atom -0.000073 0.000515 -0.000029 3 Atom 0.000374 0.000719 0.000100 4 Atom -0.000016 0.000192 -0.000008 5 Atom -0.000574 0.000017 0.000000 6 Atom -0.002550 0.000800 -0.000317 7 Atom 0.001161 0.003879 -0.000036 8 Atom -0.002853 0.002212 -0.001015 9 Atom 0.001639 -0.019570 -0.004287 10 Atom -0.004085 -0.002780 0.002226 11 Atom -0.006049 -0.008368 0.001615 12 Atom -0.012667 -0.005401 0.004367 13 Atom -0.003752 -0.001516 0.009674 14 Atom -0.007803 0.001767 -0.003114 15 Atom 0.000328 -0.000801 0.000021 16 Atom 0.001145 -0.000744 -0.000253 17 Atom 0.000006 -0.001679 -0.000044 18 Atom 0.000172 -0.000480 -0.000047 19 Atom -0.000956 -0.000143 0.000021 20 Atom -0.000496 -0.000218 0.000059 21 Atom 0.989225 0.152829 0.116564 22 Atom 1.816199 0.259322 0.155198 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.392 -0.140 -0.131 -0.1341 0.7079 0.6935 1 H(1) Bbb -0.0007 -0.381 -0.136 -0.127 0.3373 0.6906 -0.6397 Bcc 0.0014 0.773 0.276 0.258 0.9318 -0.1481 0.3313 Baa -0.0008 -0.113 -0.040 -0.038 -0.1029 0.8017 0.5888 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.1890 -0.5969 0.7797 Bcc 0.0017 0.222 0.079 0.074 0.9766 -0.0310 0.2130 Baa -0.0009 -0.481 -0.172 -0.160 -0.3165 0.5511 0.7721 3 H(1) Bbb -0.0009 -0.467 -0.167 -0.156 0.0429 0.8214 -0.5687 Bcc 0.0018 0.948 0.338 0.316 0.9476 0.1469 0.2836 Baa -0.0005 -0.275 -0.098 -0.092 -0.0692 0.7889 0.6106 4 H(1) Bbb -0.0005 -0.268 -0.096 -0.089 -0.1071 -0.6144 0.7817 Bcc 0.0010 0.543 0.194 0.181 0.9918 -0.0113 0.1270 Baa -0.0014 -0.192 -0.069 -0.064 0.1350 0.9843 -0.1135 5 C(13) Bbb -0.0014 -0.189 -0.068 -0.063 0.0114 0.1130 0.9935 Bcc 0.0028 0.381 0.136 0.127 0.9908 -0.1355 0.0040 Baa -0.0039 -0.518 -0.185 -0.173 0.0910 0.6237 0.7763 6 C(13) Bbb -0.0036 -0.485 -0.173 -0.162 0.2307 0.7451 -0.6257 Bcc 0.0075 1.003 0.358 0.335 0.9687 -0.2361 0.0761 Baa -0.0055 -2.926 -1.044 -0.976 -0.2415 0.6556 0.7154 7 H(1) Bbb -0.0048 -2.563 -0.915 -0.855 0.1178 0.7516 -0.6490 Bcc 0.0103 5.489 1.959 1.831 0.9632 0.0725 0.2588 Baa -0.0029 -1.523 -0.544 -0.508 0.4028 0.9145 0.0371 8 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 -0.3010 0.0941 0.9490 Bcc 0.0055 2.944 1.050 0.982 0.8644 -0.3934 0.3132 Baa -0.0178 -2.389 -0.852 -0.797 0.4859 0.3214 0.8128 9 C(13) Bbb -0.0089 -1.193 -0.426 -0.398 -0.2564 0.9414 -0.2190 Bcc 0.0267 3.582 1.278 1.195 0.8356 0.1020 -0.5398 Baa -0.0038 -2.039 -0.727 -0.680 0.5318 0.0582 0.8449 10 H(1) Bbb -0.0028 -1.491 -0.532 -0.497 0.5279 0.7574 -0.3844 Bcc 0.0066 3.530 1.259 1.177 0.6622 -0.6504 -0.3720 Baa -0.0086 -4.590 -1.638 -1.531 0.5525 0.6762 0.4873 11 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 0.1803 -0.6677 0.7222 Bcc 0.0135 7.225 2.578 2.410 0.8137 -0.3112 -0.4909 Baa -0.0124 -1.664 -0.594 -0.555 0.7941 0.3472 0.4988 12 C(13) Bbb -0.0071 -0.948 -0.338 -0.316 -0.3270 -0.4477 0.8322 Bcc 0.0195 2.612 0.932 0.871 -0.5122 0.8240 0.2420 Baa -0.0106 -5.630 -2.009 -1.878 0.9884 0.1516 0.0047 13 H(1) Bbb -0.0080 -4.255 -1.518 -1.419 0.0570 -0.3999 0.9148 Bcc 0.0185 9.885 3.527 3.297 -0.1405 0.9040 0.4039 Baa -0.0089 -4.747 -1.694 -1.583 -0.3097 0.0256 0.9505 14 H(1) Bbb -0.0071 -3.781 -1.349 -1.261 0.8763 0.3957 0.2748 Bcc 0.0160 8.528 3.043 2.845 -0.3691 0.9180 -0.1450 Baa -0.0013 -0.176 -0.063 -0.059 0.2269 -0.6361 0.7375 15 C(13) Bbb -0.0011 -0.150 -0.054 -0.050 0.0779 0.7666 0.6373 Bcc 0.0024 0.326 0.116 0.109 0.9708 0.0871 -0.2235 Baa -0.0015 -0.825 -0.294 -0.275 0.0524 0.4065 0.9122 16 H(1) Bbb -0.0014 -0.769 -0.274 -0.257 -0.3216 0.8716 -0.3699 Bcc 0.0030 1.594 0.569 0.532 0.9454 0.2740 -0.1764 Baa -0.0015 -0.781 -0.279 -0.261 0.3660 0.5306 0.7645 17 H(1) Bbb -0.0014 -0.737 -0.263 -0.246 -0.2352 0.8476 -0.4756 Bcc 0.0028 1.518 0.542 0.506 0.9004 0.0057 -0.4350 Baa -0.0007 -0.374 -0.133 -0.125 0.1835 0.4089 0.8940 18 H(1) Bbb -0.0007 -0.367 -0.131 -0.122 -0.1744 0.9085 -0.3797 Bcc 0.0014 0.741 0.264 0.247 0.9674 0.0862 -0.2380 Baa -0.0010 0.074 0.026 0.025 0.3430 0.8932 0.2907 19 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.0560 -0.2895 0.9555 Bcc 0.0019 -0.141 -0.050 -0.047 0.9377 -0.3440 -0.0493 Baa -0.0006 -0.322 -0.115 -0.107 0.3100 0.7501 0.5842 20 H(1) Bbb -0.0006 -0.314 -0.112 -0.105 -0.0749 -0.5933 0.8015 Bcc 0.0012 0.636 0.227 0.212 0.9478 -0.2922 -0.1277 Baa -0.8614 62.328 22.240 20.790 0.1376 -0.4131 0.9002 21 O(17) Bbb -0.7769 56.217 20.060 18.752 -0.4466 0.7853 0.4287 Bcc 1.6383 -118.545 -42.300 -39.542 0.8841 0.4610 0.0765 Baa -1.5241 110.281 39.351 36.786 -0.3241 0.7262 -0.6063 22 O(17) Bbb -1.4813 107.183 38.245 35.752 -0.3233 0.5173 0.7924 Bcc 3.0053 -217.463 -77.596 -72.538 0.8891 0.4528 0.0671 --------------------------------------------------------------------------------- 1\1\GINC-NODE362\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M014\\0,2\H,2.52007785 6,-0.3888507986,1.9785785408\C,2.5587351342,0.4058664163,1.2340084753\ H,2.2391723278,1.338239113,1.700779358\H,3.5962426709,0.5291107876,0.9 15958797\C,1.6710992645,0.0586318086,0.0414157581\C,0.2384143568,-0.17 69938845,0.52248647\H,-0.1081950566,0.724790598,1.0304862668\H,0.27222 20421,-0.9715796384,1.2727937819\C,-0.7464576648,-0.565716166,-0.57363 00134\H,-0.3513393153,-1.4124772968,-1.1368548961\H,-0.8920792323,0.25 24848481,-1.2796278951\C,-2.1019105497,-0.9652830795,-0.034762012\H,-2 .7817212671,-1.2708172106,-0.8288016209\H,-2.0284759753,-1.7535541888, 0.7142176005\C,1.7490254187,1.1606936852,-1.0131949368\H,1.3355915421, 2.095231632,-0.6323956856\H,1.2034524237,0.8790714669,-1.9121050394\H, 2.7888826428,1.3440216878,-1.292185611\O,2.0936754289,-1.1844100415,-0 .5241037569\H,2.9893310877,-1.0846071203,-0.8489291102\O,-2.7415383951 ,0.1229946955,0.6796165662\O,-3.1157837399,1.0722316863,-0.1279210369\ \Version=EM64L-G09RevD.01\State=2-A\HF=-462.0469046\S2=0.75461\S2-1=0. \S2A=0.750014\RMSD=3.987e-09\RMSF=1.659e-05\Dipole=0.9982062,-0.353368 9,-0.134897\Quadrupole=-0.4498518,-0.4014293,0.8512811,5.9304185,0.043 6356,-0.1752375\PG=C01 [X(C6H13O3)]\\@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 4 days 6 hours 28 minutes 32.0 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 17:33:02 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-r014-avtz.chk" ---- M014 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.520077856,-0.3888507986,1.9785785408 C,0,2.5587351342,0.4058664163,1.2340084753 H,0,2.2391723278,1.338239113,1.700779358 H,0,3.5962426709,0.5291107876,0.915958797 C,0,1.6710992645,0.0586318086,0.0414157581 C,0,0.2384143568,-0.1769938845,0.52248647 H,0,-0.1081950566,0.724790598,1.0304862668 H,0,0.2722220421,-0.9715796384,1.2727937819 C,0,-0.7464576648,-0.565716166,-0.5736300134 H,0,-0.3513393153,-1.4124772968,-1.1368548961 H,0,-0.8920792323,0.2524848481,-1.2796278951 C,0,-2.1019105497,-0.9652830795,-0.034762012 H,0,-2.7817212671,-1.2708172106,-0.8288016209 H,0,-2.0284759753,-1.7535541888,0.7142176005 C,0,1.7490254187,1.1606936852,-1.0131949368 H,0,1.3355915421,2.095231632,-0.6323956856 H,0,1.2034524237,0.8790714669,-1.9121050394 H,0,2.7888826428,1.3440216878,-1.292185611 O,0,2.0936754289,-1.1844100415,-0.5241037569 H,0,2.9893310877,-1.0846071203,-0.8489291102 O,0,-2.7415383951,0.1229946955,0.6796165662 O,0,-3.1157837399,1.0722316863,-0.1279210369 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5296 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5274 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4295 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.524 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5124 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4505 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0921 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.958 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3012 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7033 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3597 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3195 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.8505 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0039 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5185 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.5082 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2188 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.5685 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.093 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.5069 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8273 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.454 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.3868 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7334 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9086 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8925 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1584 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.5858 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.1356 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.9738 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.2461 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.6658 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.0131 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9498 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.0596 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.8692 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.8904 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1175 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 103.5282 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9701 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9735 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2481 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6653 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.8371 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0395 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6588 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.6239 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.3845 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.8565 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -57.8902 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.1765 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.5824 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.4512 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.2008 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.0403 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.9261 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 58.0955 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.1047 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -178.6298 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -64.5552 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -179.7555 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 58.7195 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 175.9387 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 60.7384 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -60.7867 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.9543 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.1166 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.4538 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.2926 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.6364 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.7007 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.2342 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.3051 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.3577 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -62.6904 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 179.5071 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 58.5126 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 52.3859 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -65.9687 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 172.4314 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 174.887 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 56.5324 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -65.0675 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -68.167 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 173.4784 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 51.8785 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -178.1271 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -54.1335 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 61.6278 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -56.987 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 67.0066 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -177.232 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 58.528 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -177.4784 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -61.717 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 70.1214 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -52.9074 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -169.0272 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 2.520078 -0.388851 1.978579 2 6 0 2.558735 0.405866 1.234008 3 1 0 2.239172 1.338239 1.700779 4 1 0 3.596243 0.529111 0.915959 5 6 0 1.671099 0.058632 0.041416 6 6 0 0.238414 -0.176994 0.522486 7 1 0 -0.108195 0.724791 1.030486 8 1 0 0.272222 -0.971580 1.272794 9 6 0 -0.746458 -0.565716 -0.573630 10 1 0 -0.351339 -1.412477 -1.136855 11 1 0 -0.892079 0.252485 -1.279628 12 6 0 -2.101911 -0.965283 -0.034762 13 1 0 -2.781721 -1.270817 -0.828802 14 1 0 -2.028476 -1.753554 0.714218 15 6 0 1.749025 1.160694 -1.013195 16 1 0 1.335592 2.095232 -0.632396 17 1 0 1.203452 0.879071 -1.912105 18 1 0 2.788883 1.344022 -1.292186 19 8 0 2.093675 -1.184410 -0.524104 20 1 0 2.989331 -1.084607 -0.848929 21 8 0 -2.741538 0.122995 0.679617 22 8 0 -3.115784 1.072232 -0.127921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089704 0.000000 3 H 1.771700 1.090557 0.000000 4 H 1.769165 1.092139 1.764163 0.000000 5 C 2.161852 1.526678 2.171080 2.166184 0.000000 6 C 2.714973 2.495972 2.772605 3.453754 1.529554 7 H 3.007806 2.693631 2.517091 3.711370 2.141942 8 H 2.427048 2.669645 3.063875 3.664494 2.129433 9 C 4.149133 3.890479 4.208559 4.719806 2.571512 10 H 4.358758 4.170839 4.725395 4.854607 2.764551 11 H 4.761306 4.272003 4.457177 5.004214 2.890090 12 C 5.074307 5.021100 5.211844 5.967079 3.910218 13 H 6.063689 5.965478 6.198010 6.852908 4.727824 14 H 4.914302 5.096645 5.361465 6.073608 4.174151 15 C 3.456345 2.505058 2.763589 2.744584 1.527356 16 H 3.793529 2.798839 2.614039 3.156054 2.171250 17 H 4.298668 3.458142 3.786355 3.721003 2.169806 18 H 3.711199 2.704581 3.043034 2.488335 2.163368 19 O 2.660480 2.415827 3.366754 2.695856 1.429523 20 H 2.949419 2.597220 3.596378 2.467237 1.958940 21 O 5.443702 5.336691 5.227530 6.355176 4.459015 22 O 6.191530 5.873590 5.664844 6.814394 4.895948 6 7 8 9 10 6 C 0.000000 7 H 1.091521 0.000000 8 H 1.093376 1.755307 0.000000 9 C 1.523991 2.155453 2.147490 0.000000 10 H 2.151196 3.053588 2.527771 1.091029 0.000000 11 H 2.170273 2.484789 3.060848 1.090455 1.756383 12 C 2.531609 2.822411 2.710396 1.512377 2.116386 13 H 3.484774 3.819312 3.719249 2.169004 2.453919 14 H 2.767868 3.151142 2.493332 2.170963 2.521030 15 C 2.535680 2.795695 3.457352 3.066129 3.323858 16 H 2.774988 2.593801 3.763753 3.379205 3.924823 17 H 2.823793 3.225378 3.799432 2.771475 2.875689 18 H 3.480145 3.764480 4.274893 4.081918 4.181317 19 O 2.356317 3.303034 2.567456 2.907162 2.530924 20 H 3.205009 4.049789 3.449227 3.781687 3.369047 21 O 2.999133 2.723925 3.260783 2.454648 3.371987 22 O 3.637889 3.241637 4.197350 2.914659 3.851478 11 12 13 14 15 11 H 0.000000 12 C 2.120458 0.000000 13 H 2.468692 1.089033 0.000000 14 H 3.048116 1.089832 1.783626 0.000000 15 C 2.805577 4.506308 5.145281 5.074082 0.000000 16 H 2.962624 4.641157 5.321760 5.286158 1.090549 17 H 2.276816 4.225102 4.655876 4.926830 1.088577 18 H 3.839413 5.552825 6.171202 6.068573 1.092130 19 O 3.398561 4.229706 4.885673 4.341601 2.420228 20 H 4.127791 5.157310 5.774091 5.298047 2.570354 21 O 2.697389 1.450451 2.054179 2.007758 4.909948 22 O 2.635010 2.277737 2.468341 3.142690 4.945493 16 17 18 19 20 16 H 0.000000 17 H 1.770357 0.000000 18 H 1.763999 1.764672 0.000000 19 O 3.367858 2.641401 2.732440 0.000000 20 H 3.590698 2.859325 2.476872 0.957952 0.000000 21 O 4.715303 4.780337 5.997038 5.151460 6.052902 22 O 4.595189 4.677224 6.024489 5.691033 6.514924 21 22 21 O 0.000000 22 O 1.301241 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 2.490884 -0.214682 2.012904 2 6 0 2.534761 0.515004 1.204766 3 1 0 2.209305 1.482353 1.588990 4 1 0 3.574853 0.613871 0.886647 5 6 0 1.658508 0.066846 0.037683 6 6 0 0.221999 -0.131380 0.524182 7 1 0 -0.130817 0.808870 0.951812 8 1 0 0.250532 -0.860268 1.338663 9 6 0 -0.752276 -0.613054 -0.544148 10 1 0 -0.350559 -1.502973 -1.030988 11 1 0 -0.893060 0.142786 -1.317437 12 6 0 -2.111774 -0.969607 0.014351 13 1 0 -2.783865 -1.342305 -0.757259 14 1 0 -2.043615 -1.692211 0.827328 15 6 0 1.743870 1.076941 -1.104787 16 1 0 1.325314 2.039007 -0.807236 17 1 0 1.206908 0.719637 -1.981717 18 1 0 2.785850 1.238956 -1.388997 19 8 0 2.088432 -1.218082 -0.418016 20 1 0 2.986783 -1.143508 -0.742171 21 8 0 -2.759792 0.173002 0.629433 22 8 0 -3.128520 1.050325 -0.258019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0892256 0.7400953 0.7162160 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 488.2287935963 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 = 488.2142912518 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r014-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046904586 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.14641764D+03 **** Warning!!: The largest beta MO coefficient is 0.15074962D+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= 6.67D+01 1.11D+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= 8.13D+00 4.52D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.99D-01 7.36D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.66D-03 9.89D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.07D-05 1.24D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.23D-07 9.66D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.67D-09 6.31D-06. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.96D-11 6.81D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.54D-13 5.70D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.34D-14 9.54D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.85D-15 5.95D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.59D-15 5.39D-09. 1 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 5.58D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 510 with 69 vectors. Isotropic polarizability for W= 0.000000 88.99 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 -- -19.37096 -19.31870 -19.25461 -10.35068 -10.34829 Alpha occ. eigenvalues -- -10.29102 -10.28609 -10.27910 -10.27851 -1.30524 Alpha occ. eigenvalues -- -1.13273 -0.98527 -0.91195 -0.86299 -0.79768 Alpha occ. eigenvalues -- -0.78491 -0.70876 -0.66930 -0.61624 -0.60665 Alpha occ. eigenvalues -- -0.59298 -0.58361 -0.55541 -0.53458 -0.52173 Alpha occ. eigenvalues -- -0.50645 -0.49703 -0.48836 -0.46616 -0.45118 Alpha occ. eigenvalues -- -0.44266 -0.43756 -0.42212 -0.40430 -0.36744 Alpha occ. eigenvalues -- -0.36303 -0.36088 Alpha virt. eigenvalues -- 0.02652 0.03447 0.03640 0.04308 0.05103 Alpha virt. eigenvalues -- 0.05258 0.05795 0.06244 0.06268 0.07271 Alpha virt. eigenvalues -- 0.07869 0.08291 0.09637 0.09958 0.10738 Alpha virt. eigenvalues -- 0.10829 0.11309 0.11606 0.12171 0.12718 Alpha virt. eigenvalues -- 0.12956 0.13187 0.13782 0.13845 0.14291 Alpha virt. eigenvalues -- 0.14889 0.15331 0.15781 0.16197 0.16470 Alpha virt. eigenvalues -- 0.17032 0.17553 0.17996 0.18708 0.18943 Alpha virt. eigenvalues -- 0.20008 0.20173 0.20719 0.21303 0.22375 Alpha virt. eigenvalues -- 0.22388 0.22865 0.23424 0.23551 0.24096 Alpha virt. eigenvalues -- 0.24451 0.24725 0.25076 0.25568 0.26016 Alpha virt. eigenvalues -- 0.26443 0.27054 0.27355 0.27771 0.28760 Alpha virt. eigenvalues -- 0.28781 0.29716 0.29817 0.30085 0.31052 Alpha virt. eigenvalues -- 0.31264 0.31935 0.32436 0.32740 0.33483 Alpha virt. eigenvalues -- 0.34237 0.34504 0.35083 0.35710 0.35754 Alpha virt. eigenvalues -- 0.36433 0.36832 0.37104 0.37417 0.37791 Alpha virt. eigenvalues -- 0.38280 0.39020 0.39186 0.39459 0.39710 Alpha virt. eigenvalues -- 0.39985 0.40499 0.41013 0.41267 0.42037 Alpha virt. eigenvalues -- 0.42388 0.42485 0.42697 0.43869 0.44553 Alpha virt. eigenvalues -- 0.44884 0.45367 0.45534 0.45855 0.46186 Alpha virt. eigenvalues -- 0.46521 0.47251 0.47678 0.47993 0.48576 Alpha virt. eigenvalues -- 0.48865 0.49366 0.49782 0.50454 0.51269 Alpha virt. eigenvalues -- 0.51660 0.52404 0.52736 0.53318 0.53785 Alpha virt. eigenvalues -- 0.54203 0.54379 0.55193 0.55811 0.56597 Alpha virt. eigenvalues -- 0.56926 0.57101 0.57635 0.58317 0.59099 Alpha virt. eigenvalues -- 0.59498 0.59793 0.60650 0.61299 0.61483 Alpha virt. eigenvalues -- 0.62064 0.62600 0.62746 0.63690 0.64567 Alpha virt. eigenvalues -- 0.64982 0.66661 0.67015 0.67723 0.68538 Alpha virt. eigenvalues -- 0.69365 0.69817 0.70041 0.71611 0.72522 Alpha virt. eigenvalues -- 0.72840 0.73209 0.74026 0.74590 0.74967 Alpha virt. eigenvalues -- 0.75385 0.76577 0.76628 0.77640 0.78007 Alpha virt. eigenvalues -- 0.78245 0.78864 0.79372 0.80668 0.80918 Alpha virt. eigenvalues -- 0.81112 0.81814 0.82274 0.83194 0.83633 Alpha virt. eigenvalues -- 0.84369 0.85149 0.85454 0.86200 0.86869 Alpha virt. eigenvalues -- 0.87012 0.87363 0.88137 0.89066 0.89281 Alpha virt. eigenvalues -- 0.90292 0.90420 0.90750 0.91473 0.91659 Alpha virt. eigenvalues -- 0.92308 0.93164 0.93489 0.94460 0.95180 Alpha virt. eigenvalues -- 0.95998 0.96186 0.96236 0.97076 0.97284 Alpha virt. eigenvalues -- 0.98419 0.99134 0.99953 1.00115 1.01221 Alpha virt. eigenvalues -- 1.01624 1.02149 1.03134 1.03662 1.04145 Alpha virt. eigenvalues -- 1.04340 1.04874 1.05422 1.06210 1.06890 Alpha virt. eigenvalues -- 1.07543 1.08006 1.09018 1.09662 1.10345 Alpha virt. eigenvalues -- 1.10843 1.11024 1.11655 1.11800 1.13082 Alpha virt. eigenvalues -- 1.13332 1.13613 1.15065 1.15576 1.16253 Alpha virt. eigenvalues -- 1.17178 1.17675 1.18321 1.19331 1.19641 Alpha virt. eigenvalues -- 1.20419 1.20889 1.21715 1.22427 1.23161 Alpha virt. eigenvalues -- 1.23733 1.23940 1.25251 1.25805 1.26127 Alpha virt. eigenvalues -- 1.27782 1.28551 1.29464 1.30065 1.31304 Alpha virt. eigenvalues -- 1.31703 1.32598 1.33639 1.34865 1.36030 Alpha virt. eigenvalues -- 1.36362 1.36531 1.37063 1.37852 1.38587 Alpha virt. eigenvalues -- 1.39593 1.39891 1.40815 1.41546 1.42630 Alpha virt. eigenvalues -- 1.43177 1.43683 1.45137 1.45910 1.46450 Alpha virt. eigenvalues -- 1.46703 1.48485 1.48956 1.49559 1.49995 Alpha virt. eigenvalues -- 1.50521 1.51137 1.51789 1.52324 1.52955 Alpha virt. eigenvalues -- 1.54161 1.54366 1.55121 1.55664 1.56427 Alpha virt. eigenvalues -- 1.57244 1.57916 1.58508 1.59347 1.59840 Alpha virt. eigenvalues -- 1.60288 1.60846 1.61269 1.61705 1.62170 Alpha virt. eigenvalues -- 1.63429 1.63703 1.64648 1.65273 1.65591 Alpha virt. eigenvalues -- 1.66359 1.66784 1.66986 1.67940 1.68813 Alpha virt. eigenvalues -- 1.69630 1.70079 1.70346 1.71596 1.71903 Alpha virt. eigenvalues -- 1.73102 1.74217 1.75778 1.75903 1.76657 Alpha virt. eigenvalues -- 1.77393 1.77700 1.78605 1.79080 1.79435 Alpha virt. eigenvalues -- 1.80227 1.81410 1.81496 1.83721 1.84553 Alpha virt. eigenvalues -- 1.85925 1.86265 1.86607 1.87091 1.88117 Alpha virt. eigenvalues -- 1.88918 1.89715 1.90630 1.91300 1.92678 Alpha virt. eigenvalues -- 1.93002 1.93833 1.94904 1.96318 1.96827 Alpha virt. eigenvalues -- 1.97859 1.98204 2.00298 2.00565 2.01264 Alpha virt. eigenvalues -- 2.01952 2.02709 2.03446 2.05344 2.05701 Alpha virt. eigenvalues -- 2.06542 2.07730 2.08469 2.09545 2.11197 Alpha virt. eigenvalues -- 2.11465 2.11741 2.12399 2.13167 2.14461 Alpha virt. eigenvalues -- 2.15383 2.16534 2.17252 2.18887 2.19371 Alpha virt. eigenvalues -- 2.19720 2.20971 2.21571 2.22448 2.23488 Alpha virt. eigenvalues -- 2.23830 2.25127 2.26080 2.28224 2.29233 Alpha virt. eigenvalues -- 2.30459 2.30969 2.31698 2.33201 2.34973 Alpha virt. eigenvalues -- 2.35164 2.36522 2.38204 2.38876 2.40055 Alpha virt. eigenvalues -- 2.40755 2.42051 2.43280 2.45188 2.46352 Alpha virt. eigenvalues -- 2.47464 2.49125 2.50238 2.52082 2.53327 Alpha virt. eigenvalues -- 2.53942 2.54756 2.58050 2.58346 2.58983 Alpha virt. eigenvalues -- 2.61156 2.62718 2.65263 2.68298 2.68695 Alpha virt. eigenvalues -- 2.71125 2.73393 2.74283 2.76971 2.77935 Alpha virt. eigenvalues -- 2.78902 2.80316 2.84939 2.87552 2.89150 Alpha virt. eigenvalues -- 2.89625 2.91598 2.94207 2.95537 2.97697 Alpha virt. eigenvalues -- 2.98361 2.99967 3.01907 3.03832 3.06238 Alpha virt. eigenvalues -- 3.06985 3.11160 3.11622 3.13682 3.17934 Alpha virt. eigenvalues -- 3.22140 3.23368 3.25442 3.28057 3.29523 Alpha virt. eigenvalues -- 3.31081 3.32962 3.33774 3.34899 3.36324 Alpha virt. eigenvalues -- 3.38527 3.38746 3.41399 3.41923 3.43423 Alpha virt. eigenvalues -- 3.44684 3.46111 3.46983 3.47104 3.47620 Alpha virt. eigenvalues -- 3.50103 3.50453 3.51162 3.52600 3.53692 Alpha virt. eigenvalues -- 3.54611 3.55033 3.57129 3.57376 3.59255 Alpha virt. eigenvalues -- 3.60196 3.60425 3.61044 3.63987 3.64238 Alpha virt. eigenvalues -- 3.65537 3.65860 3.67500 3.69117 3.69575 Alpha virt. eigenvalues -- 3.70229 3.71246 3.72033 3.73554 3.74037 Alpha virt. eigenvalues -- 3.75367 3.75862 3.77652 3.78681 3.79447 Alpha virt. eigenvalues -- 3.81306 3.81845 3.82443 3.82511 3.83496 Alpha virt. eigenvalues -- 3.85033 3.86735 3.88273 3.89414 3.90766 Alpha virt. eigenvalues -- 3.92015 3.93811 3.94921 3.96315 3.96895 Alpha virt. eigenvalues -- 3.97478 3.99056 3.99746 4.00677 4.03566 Alpha virt. eigenvalues -- 4.04068 4.05149 4.06325 4.07304 4.08093 Alpha virt. eigenvalues -- 4.09567 4.09824 4.11391 4.12395 4.13199 Alpha virt. eigenvalues -- 4.14791 4.15369 4.16221 4.17818 4.19550 Alpha virt. eigenvalues -- 4.20941 4.22550 4.23405 4.26241 4.26367 Alpha virt. eigenvalues -- 4.27448 4.28843 4.30545 4.32458 4.33085 Alpha virt. eigenvalues -- 4.34564 4.36886 4.39170 4.39425 4.40934 Alpha virt. eigenvalues -- 4.43484 4.44374 4.45456 4.46177 4.46465 Alpha virt. eigenvalues -- 4.47825 4.49168 4.50671 4.52898 4.54243 Alpha virt. eigenvalues -- 4.55632 4.56613 4.57736 4.58930 4.59881 Alpha virt. eigenvalues -- 4.61961 4.63260 4.64148 4.65820 4.66473 Alpha virt. eigenvalues -- 4.68246 4.68956 4.71316 4.72017 4.73042 Alpha virt. eigenvalues -- 4.73963 4.76013 4.77774 4.79390 4.80685 Alpha virt. eigenvalues -- 4.82106 4.82469 4.85272 4.86798 4.88262 Alpha virt. eigenvalues -- 4.88558 4.90406 4.91798 4.92616 4.94125 Alpha virt. eigenvalues -- 4.98457 4.99574 5.01849 5.03519 5.04522 Alpha virt. eigenvalues -- 5.05315 5.07981 5.08947 5.11186 5.11216 Alpha virt. eigenvalues -- 5.12131 5.13090 5.15344 5.15946 5.16406 Alpha virt. eigenvalues -- 5.17376 5.19250 5.22384 5.23933 5.25098 Alpha virt. eigenvalues -- 5.25843 5.26153 5.26588 5.27641 5.29390 Alpha virt. eigenvalues -- 5.30550 5.33046 5.34248 5.37059 5.38193 Alpha virt. eigenvalues -- 5.39426 5.41610 5.41687 5.45306 5.46091 Alpha virt. eigenvalues -- 5.47374 5.50560 5.53282 5.54406 5.55274 Alpha virt. eigenvalues -- 5.56258 5.59825 5.62285 5.64010 5.66916 Alpha virt. eigenvalues -- 5.68132 5.70085 5.70221 5.72717 5.78633 Alpha virt. eigenvalues -- 5.81377 5.83214 5.86668 5.88714 5.90968 Alpha virt. eigenvalues -- 5.91846 5.92016 5.93639 5.97344 5.98833 Alpha virt. eigenvalues -- 6.01180 6.02575 6.04620 6.07757 6.08742 Alpha virt. eigenvalues -- 6.12946 6.16978 6.18350 6.20992 6.24273 Alpha virt. eigenvalues -- 6.25754 6.35740 6.41422 6.41903 6.48388 Alpha virt. eigenvalues -- 6.48970 6.54070 6.55591 6.59846 6.61012 Alpha virt. eigenvalues -- 6.63480 6.65214 6.66848 6.67064 6.68620 Alpha virt. eigenvalues -- 6.70373 6.75232 6.76243 6.76866 6.78914 Alpha virt. eigenvalues -- 6.80051 6.87987 6.92862 6.97100 7.05759 Alpha virt. eigenvalues -- 7.09551 7.12438 7.16514 7.18149 7.24026 Alpha virt. eigenvalues -- 7.24596 7.28603 7.34066 7.37437 7.43061 Alpha virt. eigenvalues -- 7.55206 7.66226 7.76130 7.92520 7.96886 Alpha virt. eigenvalues -- 8.24313 8.33183 13.24253 14.82198 16.71644 Alpha virt. eigenvalues -- 17.31700 17.64087 17.82282 18.01521 18.45255 Alpha virt. eigenvalues -- 19.41249 Beta occ. eigenvalues -- -19.36202 -19.30196 -19.25461 -10.35068 -10.34864 Beta occ. eigenvalues -- -10.29074 -10.28610 -10.27909 -10.27851 -1.27686 Beta occ. eigenvalues -- -1.13272 -0.95707 -0.90806 -0.85633 -0.79766 Beta occ. eigenvalues -- -0.77952 -0.70267 -0.66800 -0.60514 -0.59130 Beta occ. eigenvalues -- -0.58445 -0.56677 -0.53826 -0.53166 -0.51944 Beta occ. eigenvalues -- -0.50293 -0.49184 -0.46948 -0.45648 -0.45074 Beta occ. eigenvalues -- -0.43685 -0.43488 -0.42147 -0.40120 -0.36461 Beta occ. eigenvalues -- -0.34639 Beta virt. eigenvalues -- -0.02947 0.02657 0.03524 0.03641 0.04333 Beta virt. eigenvalues -- 0.05143 0.05288 0.05806 0.06294 0.06318 Beta virt. eigenvalues -- 0.07299 0.07887 0.08302 0.09677 0.09980 Beta virt. eigenvalues -- 0.10806 0.10876 0.11353 0.11624 0.12218 Beta virt. eigenvalues -- 0.12770 0.12964 0.13198 0.13805 0.13874 Beta virt. eigenvalues -- 0.14307 0.14912 0.15471 0.16007 0.16244 Beta virt. eigenvalues -- 0.16515 0.17118 0.17588 0.18214 0.18754 Beta virt. eigenvalues -- 0.18995 0.20039 0.20230 0.20741 0.21402 Beta virt. eigenvalues -- 0.22443 0.22686 0.23012 0.23464 0.23676 Beta virt. eigenvalues -- 0.24228 0.24506 0.24801 0.25399 0.25879 Beta virt. eigenvalues -- 0.26061 0.26489 0.27123 0.27527 0.27876 Beta virt. eigenvalues -- 0.28832 0.28889 0.29751 0.30088 0.30137 Beta virt. eigenvalues -- 0.31116 0.31321 0.32076 0.32491 0.32823 Beta virt. eigenvalues -- 0.33519 0.34250 0.34535 0.35119 0.35720 Beta virt. eigenvalues -- 0.35833 0.36474 0.36849 0.37155 0.37466 Beta virt. eigenvalues -- 0.37799 0.38304 0.39052 0.39206 0.39482 Beta virt. eigenvalues -- 0.39733 0.40000 0.40536 0.41036 0.41312 Beta virt. eigenvalues -- 0.42078 0.42437 0.42514 0.42719 0.43916 Beta virt. eigenvalues -- 0.44595 0.44915 0.45392 0.45547 0.45914 Beta virt. eigenvalues -- 0.46224 0.46573 0.47264 0.47728 0.48042 Beta virt. eigenvalues -- 0.48600 0.48887 0.49407 0.49793 0.50478 Beta virt. eigenvalues -- 0.51304 0.51667 0.52433 0.52785 0.53349 Beta virt. eigenvalues -- 0.53815 0.54239 0.54397 0.55227 0.55850 Beta virt. eigenvalues -- 0.56644 0.56949 0.57126 0.57681 0.58347 Beta virt. eigenvalues -- 0.59126 0.59624 0.59849 0.60688 0.61330 Beta virt. eigenvalues -- 0.61503 0.62122 0.62649 0.62780 0.63721 Beta virt. eigenvalues -- 0.64614 0.65080 0.66690 0.67069 0.67750 Beta virt. eigenvalues -- 0.68569 0.69477 0.69841 0.70081 0.71671 Beta virt. eigenvalues -- 0.72542 0.72886 0.73270 0.74057 0.74868 Beta virt. eigenvalues -- 0.75012 0.75495 0.76635 0.76644 0.77695 Beta virt. eigenvalues -- 0.78099 0.78276 0.78895 0.79548 0.80866 Beta virt. eigenvalues -- 0.81041 0.81334 0.81841 0.82401 0.83227 Beta virt. eigenvalues -- 0.83702 0.84410 0.85210 0.85564 0.86240 Beta virt. eigenvalues -- 0.86941 0.87054 0.87440 0.88171 0.89209 Beta virt. eigenvalues -- 0.89391 0.90385 0.90474 0.90851 0.91619 Beta virt. eigenvalues -- 0.91723 0.92347 0.93266 0.93585 0.94526 Beta virt. eigenvalues -- 0.95287 0.96080 0.96213 0.96301 0.97262 Beta virt. eigenvalues -- 0.97358 0.98486 0.99250 1.00004 1.00275 Beta virt. eigenvalues -- 1.01292 1.01703 1.02200 1.03177 1.03746 Beta virt. eigenvalues -- 1.04167 1.04406 1.04927 1.05501 1.06290 Beta virt. eigenvalues -- 1.06971 1.07560 1.08069 1.09084 1.09756 Beta virt. eigenvalues -- 1.10371 1.10923 1.11049 1.11770 1.11861 Beta virt. eigenvalues -- 1.13124 1.13344 1.13652 1.15093 1.15612 Beta virt. eigenvalues -- 1.16278 1.17322 1.17706 1.18382 1.19344 Beta virt. eigenvalues -- 1.19693 1.20459 1.20968 1.21728 1.22441 Beta virt. eigenvalues -- 1.23212 1.23848 1.23955 1.25335 1.25850 Beta virt. eigenvalues -- 1.26196 1.27816 1.28560 1.29539 1.30106 Beta virt. eigenvalues -- 1.31341 1.31724 1.32615 1.33658 1.34902 Beta virt. eigenvalues -- 1.36046 1.36396 1.36619 1.37102 1.37918 Beta virt. eigenvalues -- 1.38675 1.39655 1.39901 1.40847 1.41720 Beta virt. eigenvalues -- 1.42686 1.43200 1.43798 1.45263 1.45969 Beta virt. eigenvalues -- 1.46532 1.46857 1.48525 1.49026 1.49608 Beta virt. eigenvalues -- 1.50097 1.50571 1.51173 1.51842 1.52437 Beta virt. eigenvalues -- 1.53011 1.54187 1.54408 1.55173 1.55727 Beta virt. eigenvalues -- 1.56524 1.57312 1.57980 1.58547 1.59376 Beta virt. eigenvalues -- 1.59882 1.60336 1.60901 1.61325 1.61731 Beta virt. eigenvalues -- 1.62419 1.63501 1.63733 1.64694 1.65335 Beta virt. eigenvalues -- 1.65620 1.66402 1.66803 1.67001 1.68022 Beta virt. eigenvalues -- 1.68870 1.69708 1.70166 1.70398 1.71666 Beta virt. eigenvalues -- 1.71993 1.73185 1.74243 1.75814 1.75936 Beta virt. eigenvalues -- 1.76681 1.77453 1.77759 1.78733 1.79110 Beta virt. eigenvalues -- 1.79495 1.80280 1.81498 1.81586 1.83793 Beta virt. eigenvalues -- 1.84644 1.86028 1.86344 1.86908 1.87162 Beta virt. eigenvalues -- 1.88200 1.88959 1.89777 1.90659 1.91360 Beta virt. eigenvalues -- 1.92795 1.93177 1.93877 1.95135 1.96375 Beta virt. eigenvalues -- 1.97153 1.97902 1.98495 2.00332 2.00716 Beta virt. eigenvalues -- 2.01371 2.02025 2.02883 2.03527 2.05683 Beta virt. eigenvalues -- 2.05911 2.06635 2.08088 2.08713 2.09714 Beta virt. eigenvalues -- 2.11290 2.11757 2.11900 2.12812 2.13427 Beta virt. eigenvalues -- 2.14594 2.15805 2.16758 2.17570 2.19118 Beta virt. eigenvalues -- 2.19561 2.19933 2.21546 2.21973 2.22739 Beta virt. eigenvalues -- 2.23665 2.24198 2.25951 2.26449 2.28664 Beta virt. eigenvalues -- 2.29615 2.30545 2.31322 2.32285 2.33397 Beta virt. eigenvalues -- 2.35048 2.35213 2.36843 2.38514 2.39017 Beta virt. eigenvalues -- 2.40311 2.40984 2.42427 2.43421 2.45547 Beta virt. eigenvalues -- 2.46756 2.47717 2.49275 2.50393 2.52182 Beta virt. eigenvalues -- 2.53452 2.54227 2.54974 2.58310 2.58573 Beta virt. eigenvalues -- 2.59181 2.61339 2.62896 2.65686 2.68632 Beta virt. eigenvalues -- 2.68990 2.71275 2.73584 2.74535 2.77194 Beta virt. eigenvalues -- 2.78090 2.79135 2.80555 2.85345 2.87629 Beta virt. eigenvalues -- 2.89431 2.89848 2.92116 2.94445 2.95717 Beta virt. eigenvalues -- 2.98234 2.98612 3.00164 3.01954 3.03998 Beta virt. eigenvalues -- 3.06344 3.07051 3.11380 3.11833 3.14225 Beta virt. eigenvalues -- 3.18119 3.22501 3.23732 3.25834 3.28128 Beta virt. eigenvalues -- 3.29682 3.31137 3.33276 3.33829 3.35001 Beta virt. eigenvalues -- 3.36500 3.38572 3.39040 3.41465 3.41958 Beta virt. eigenvalues -- 3.43487 3.44757 3.46381 3.47085 3.47361 Beta virt. eigenvalues -- 3.47791 3.50177 3.50498 3.51243 3.52621 Beta virt. eigenvalues -- 3.53756 3.54645 3.55051 3.57169 3.57398 Beta virt. eigenvalues -- 3.59305 3.60256 3.60477 3.61086 3.64142 Beta virt. eigenvalues -- 3.64264 3.65585 3.65874 3.67522 3.69187 Beta virt. eigenvalues -- 3.69604 3.70243 3.71299 3.72064 3.73565 Beta virt. eigenvalues -- 3.74084 3.75409 3.75887 3.77659 3.78752 Beta virt. eigenvalues -- 3.79607 3.81384 3.81894 3.82500 3.82551 Beta virt. eigenvalues -- 3.83533 3.85076 3.86783 3.88297 3.89454 Beta virt. eigenvalues -- 3.90795 3.92156 3.93863 3.94971 3.96363 Beta virt. eigenvalues -- 3.96939 3.97541 3.99119 3.99872 4.00779 Beta virt. eigenvalues -- 4.03599 4.04149 4.05215 4.06362 4.07360 Beta virt. eigenvalues -- 4.08241 4.09604 4.09990 4.11448 4.12480 Beta virt. eigenvalues -- 4.13286 4.15027 4.15437 4.16278 4.17913 Beta virt. eigenvalues -- 4.19633 4.21392 4.22689 4.23663 4.26347 Beta virt. eigenvalues -- 4.26440 4.27476 4.28883 4.30637 4.32706 Beta virt. eigenvalues -- 4.33508 4.34803 4.36972 4.39478 4.39632 Beta virt. eigenvalues -- 4.41566 4.43727 4.44596 4.45563 4.46212 Beta virt. eigenvalues -- 4.46869 4.48059 4.50014 4.51191 4.53126 Beta virt. eigenvalues -- 4.54370 4.55811 4.56671 4.57747 4.59144 Beta virt. eigenvalues -- 4.60061 4.62166 4.63351 4.64212 4.65912 Beta virt. eigenvalues -- 4.66579 4.68545 4.69157 4.71583 4.72237 Beta virt. eigenvalues -- 4.73327 4.74163 4.76096 4.77853 4.80227 Beta virt. eigenvalues -- 4.80756 4.82255 4.82783 4.85308 4.86813 Beta virt. eigenvalues -- 4.88312 4.88675 4.90498 4.92024 4.92965 Beta virt. eigenvalues -- 4.94153 4.98552 4.99609 5.01906 5.03628 Beta virt. eigenvalues -- 5.04608 5.05349 5.08038 5.09002 5.11220 Beta virt. eigenvalues -- 5.11260 5.12179 5.13219 5.15357 5.15992 Beta virt. eigenvalues -- 5.16464 5.17449 5.19315 5.22421 5.23974 Beta virt. eigenvalues -- 5.25188 5.25885 5.26206 5.26636 5.27664 Beta virt. eigenvalues -- 5.29424 5.30576 5.33111 5.34276 5.37100 Beta virt. eigenvalues -- 5.38225 5.39446 5.41641 5.41737 5.45345 Beta virt. eigenvalues -- 5.46151 5.47421 5.50577 5.53329 5.54423 Beta virt. eigenvalues -- 5.55360 5.56330 5.59845 5.62548 5.64035 Beta virt. eigenvalues -- 5.66996 5.68209 5.70190 5.70436 5.72911 Beta virt. eigenvalues -- 5.78768 5.81574 5.83725 5.86986 5.88868 Beta virt. eigenvalues -- 5.91292 5.92418 5.92432 5.94645 5.97618 Beta virt. eigenvalues -- 5.98898 6.01416 6.02867 6.05039 6.08021 Beta virt. eigenvalues -- 6.09193 6.13261 6.17683 6.18771 6.23598 Beta virt. eigenvalues -- 6.26462 6.29365 6.37352 6.41926 6.43581 Beta virt. eigenvalues -- 6.48887 6.50980 6.54910 6.55726 6.61233 Beta virt. eigenvalues -- 6.61785 6.63929 6.65493 6.67071 6.68372 Beta virt. eigenvalues -- 6.70343 6.70615 6.75347 6.77426 6.79139 Beta virt. eigenvalues -- 6.82715 6.84376 6.89467 6.96354 7.00190 Beta virt. eigenvalues -- 7.05832 7.09604 7.16568 7.18165 7.18477 Beta virt. eigenvalues -- 7.25159 7.25907 7.30089 7.35374 7.37638 Beta virt. eigenvalues -- 7.46165 7.55218 7.66230 7.77148 7.93780 Beta virt. eigenvalues -- 7.96929 8.25351 8.33197 13.27147 14.83610 Beta virt. eigenvalues -- 16.71644 17.31705 17.64091 17.82281 18.01524 Beta virt. eigenvalues -- 18.45263 19.41251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.441380 0.490355 0.018353 -0.030198 -0.044109 -0.025544 2 C 0.490355 6.856430 0.443062 0.413161 -0.334073 -0.021846 3 H 0.018353 0.443062 0.359506 0.003137 -0.011089 -0.032898 4 H -0.030198 0.413161 0.003137 0.390334 -0.050554 0.016284 5 C -0.044109 -0.334073 -0.011089 -0.050554 6.288247 -0.858507 6 C -0.025544 -0.021846 -0.032898 0.016284 -0.858507 6.709255 7 H -0.013203 0.004475 -0.004837 0.003661 -0.202732 0.485670 8 H -0.062903 -0.156838 -0.017348 -0.001440 -0.091819 0.355765 9 C 0.006393 -0.010732 0.007541 -0.001894 0.173678 -0.120369 10 H 0.005063 0.020070 0.001144 0.000124 0.018735 -0.028796 11 H 0.001786 0.001678 0.002188 -0.001075 0.034128 -0.084291 12 C -0.001711 -0.023777 -0.000128 -0.000326 -0.071031 0.077073 13 H -0.000290 -0.000835 -0.000132 0.000027 0.000242 0.023107 14 H -0.000107 -0.001849 -0.000294 0.000070 -0.008217 -0.005266 15 C -0.018225 -0.069300 -0.020709 -0.014624 -0.199368 -0.069310 16 H -0.007060 -0.044935 -0.012365 0.003759 -0.009653 0.018536 17 H -0.002197 -0.005613 0.001221 -0.003294 -0.024308 -0.091660 18 H 0.000497 -0.022979 -0.003125 -0.006638 -0.093410 0.032338 19 O 0.012325 0.055797 -0.000062 0.000080 -0.690409 0.162518 20 H 0.007430 -0.014874 -0.003162 -0.003688 0.069337 -0.044828 21 O 0.000475 0.001519 -0.000322 0.000098 0.006131 -0.015286 22 O 0.000113 0.001569 0.000451 0.000061 -0.005643 0.006824 7 8 9 10 11 12 1 H -0.013203 -0.062903 0.006393 0.005063 0.001786 -0.001711 2 C 0.004475 -0.156838 -0.010732 0.020070 0.001678 -0.023777 3 H -0.004837 -0.017348 0.007541 0.001144 0.002188 -0.000128 4 H 0.003661 -0.001440 -0.001894 0.000124 -0.001075 -0.000326 5 C -0.202732 -0.091819 0.173678 0.018735 0.034128 -0.071031 6 C 0.485670 0.355765 -0.120369 -0.028796 -0.084291 0.077073 7 H 0.507900 0.000979 -0.023627 0.027264 -0.039105 -0.044966 8 H 0.000979 0.756706 -0.173151 -0.100794 0.007621 0.050025 9 C -0.023627 -0.173151 6.103635 0.497690 0.396761 -0.320462 10 H 0.027264 -0.100794 0.497690 0.707343 -0.128695 -0.210964 11 H -0.039105 0.007621 0.396761 -0.128695 0.599503 0.033972 12 C -0.044966 0.050025 -0.320462 -0.210964 0.033972 6.179710 13 H 0.005434 0.009550 -0.057866 -0.006443 -0.033724 0.379046 14 H -0.013850 0.003299 -0.072372 -0.027824 0.001306 0.401850 15 C -0.018296 0.067474 -0.035829 -0.017272 -0.016310 0.005138 16 H 0.011101 0.013548 -0.014556 -0.004596 -0.008980 0.005767 17 H -0.015573 0.010375 0.006949 -0.026064 -0.002778 0.009108 18 H 0.000951 0.000972 0.001550 0.002689 0.004279 -0.001112 19 O 0.032536 0.009749 0.006154 -0.037127 0.006469 0.003401 20 H -0.001493 -0.000305 0.005608 -0.000978 -0.000093 0.002419 21 O -0.028879 -0.016901 0.081714 0.006774 0.012413 -0.104587 22 O 0.008622 -0.010399 -0.021125 0.025095 -0.037761 -0.041987 13 14 15 16 17 18 1 H -0.000290 -0.000107 -0.018225 -0.007060 -0.002197 0.000497 2 C -0.000835 -0.001849 -0.069300 -0.044935 -0.005613 -0.022979 3 H -0.000132 -0.000294 -0.020709 -0.012365 0.001221 -0.003125 4 H 0.000027 0.000070 -0.014624 0.003759 -0.003294 -0.006638 5 C 0.000242 -0.008217 -0.199368 -0.009653 -0.024308 -0.093410 6 C 0.023107 -0.005266 -0.069310 0.018536 -0.091660 0.032338 7 H 0.005434 -0.013850 -0.018296 0.011101 -0.015573 0.000951 8 H 0.009550 0.003299 0.067474 0.013548 0.010375 0.000972 9 C -0.057866 -0.072372 -0.035829 -0.014556 0.006949 0.001550 10 H -0.006443 -0.027824 -0.017272 -0.004596 -0.026064 0.002689 11 H -0.033724 0.001306 -0.016310 -0.008980 -0.002778 0.004279 12 C 0.379046 0.401850 0.005138 0.005767 0.009108 -0.001112 13 H 0.461807 -0.047337 0.002560 0.000837 0.000769 -0.000135 14 H -0.047337 0.449782 0.003885 0.000356 0.002089 -0.000103 15 C 0.002560 0.003885 6.496565 0.378393 0.396278 0.461267 16 H 0.000837 0.000356 0.378393 0.381455 -0.008484 -0.006895 17 H 0.000769 0.002089 0.396278 -0.008484 0.466365 -0.030996 18 H -0.000135 -0.000103 0.461267 -0.006895 -0.030996 0.406542 19 O 0.001243 -0.000670 0.056112 0.000913 0.032340 -0.000208 20 H 0.000176 0.000050 0.007506 -0.000116 0.012369 -0.003898 21 O -0.088786 0.086040 -0.003799 -0.001738 -0.001384 0.000430 22 O 0.029249 0.001595 -0.001647 -0.000189 -0.000907 -0.000091 19 20 21 22 1 H 0.012325 0.007430 0.000475 0.000113 2 C 0.055797 -0.014874 0.001519 0.001569 3 H -0.000062 -0.003162 -0.000322 0.000451 4 H 0.000080 -0.003688 0.000098 0.000061 5 C -0.690409 0.069337 0.006131 -0.005643 6 C 0.162518 -0.044828 -0.015286 0.006824 7 H 0.032536 -0.001493 -0.028879 0.008622 8 H 0.009749 -0.000305 -0.016901 -0.010399 9 C 0.006154 0.005608 0.081714 -0.021125 10 H -0.037127 -0.000978 0.006774 0.025095 11 H 0.006469 -0.000093 0.012413 -0.037761 12 C 0.003401 0.002419 -0.104587 -0.041987 13 H 0.001243 0.000176 -0.088786 0.029249 14 H -0.000670 0.000050 0.086040 0.001595 15 C 0.056112 0.007506 -0.003799 -0.001647 16 H 0.000913 -0.000116 -0.001738 -0.000189 17 H 0.032340 0.012369 -0.001384 -0.000907 18 H -0.000208 -0.003898 0.000430 -0.000091 19 O 8.978631 0.164124 -0.001125 -0.000527 20 H 0.164124 0.707715 -0.000176 -0.000131 21 O -0.001125 -0.000176 8.547636 -0.296230 22 O -0.000527 -0.000131 -0.296230 8.700031 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003000 0.000479 0.000427 0.000341 0.003813 -0.003211 2 C 0.000479 0.003147 0.001240 -0.000845 -0.001166 -0.000744 3 H 0.000427 0.001240 0.001165 -0.001059 0.000331 -0.001239 4 H 0.000341 -0.000845 -0.001059 0.001184 -0.001414 0.001955 5 C 0.003813 -0.001166 0.000331 -0.001414 0.005464 -0.005716 6 C -0.003211 -0.000744 -0.001239 0.001955 -0.005716 0.008654 7 H 0.000415 0.000287 0.001248 -0.000359 0.002258 -0.001663 8 H 0.000128 -0.002971 -0.001466 0.000582 -0.005583 0.005903 9 C -0.000412 -0.000184 -0.000396 0.000249 0.003064 -0.005783 10 H 0.000222 0.003117 0.000444 -0.000016 0.004999 -0.015948 11 H -0.000168 -0.001251 -0.000476 0.000150 -0.003160 0.009544 12 C -0.000140 -0.000691 -0.000039 -0.000049 -0.003394 0.010580 13 H 0.000005 0.000058 0.000060 -0.000020 -0.000665 -0.003331 14 H -0.000004 -0.000209 0.000071 -0.000047 -0.000497 -0.000658 15 C 0.001201 0.000907 0.000060 -0.001165 -0.002002 0.001351 16 H 0.000518 0.000040 0.000642 -0.000584 0.002873 -0.000248 17 H 0.000264 -0.000578 -0.000016 -0.000087 0.000597 0.003330 18 H -0.000675 -0.000906 -0.000779 0.001090 -0.002369 -0.001272 19 O -0.000183 0.000032 -0.000067 0.000114 -0.000319 0.000541 20 H 0.000104 0.000163 0.000037 -0.000072 -0.000008 0.000124 21 O -0.000075 -0.000787 -0.000388 0.000034 0.000987 -0.002905 22 O -0.000009 0.000696 0.000139 0.000029 0.001115 0.007433 7 8 9 10 11 12 1 H 0.000415 0.000128 -0.000412 0.000222 -0.000168 -0.000140 2 C 0.000287 -0.002971 -0.000184 0.003117 -0.001251 -0.000691 3 H 0.001248 -0.001466 -0.000396 0.000444 -0.000476 -0.000039 4 H -0.000359 0.000582 0.000249 -0.000016 0.000150 -0.000049 5 C 0.002258 -0.005583 0.003064 0.004999 -0.003160 -0.003394 6 C -0.001663 0.005903 -0.005783 -0.015948 0.009544 0.010580 7 H 0.000206 -0.008035 0.002421 0.007424 -0.005347 0.004428 8 H -0.008035 0.016014 0.000896 -0.019577 0.008380 0.001999 9 C 0.002421 0.000896 0.061764 -0.028267 -0.005039 -0.022485 10 H 0.007424 -0.019577 -0.028267 0.133082 -0.050209 -0.021371 11 H -0.005347 0.008380 -0.005039 -0.050209 0.028111 0.002769 12 C 0.004428 0.001999 -0.022485 -0.021371 0.002769 -0.013316 13 H -0.000136 -0.001146 0.003909 -0.003214 0.005104 0.013840 14 H 0.001992 -0.000926 -0.000607 -0.005547 0.001788 0.011407 15 C -0.001069 -0.000064 0.002950 -0.001230 0.002826 -0.000352 16 H 0.001165 -0.001351 0.001899 0.001583 -0.000643 0.000083 17 H -0.000910 0.000458 0.002482 -0.005957 0.005637 -0.000606 18 H -0.000442 0.001010 -0.000823 -0.001556 0.000262 0.000196 19 O -0.000512 0.001114 0.001959 -0.003834 0.001820 0.000292 20 H 0.000144 -0.000413 -0.000343 0.000836 -0.000291 -0.000046 21 O -0.008357 0.008328 0.005777 -0.007856 0.007923 -0.005095 22 O 0.003337 -0.001644 -0.004261 0.005299 -0.011191 0.009937 13 14 15 16 17 18 1 H 0.000005 -0.000004 0.001201 0.000518 0.000264 -0.000675 2 C 0.000058 -0.000209 0.000907 0.000040 -0.000578 -0.000906 3 H 0.000060 0.000071 0.000060 0.000642 -0.000016 -0.000779 4 H -0.000020 -0.000047 -0.001165 -0.000584 -0.000087 0.001090 5 C -0.000665 -0.000497 -0.002002 0.002873 0.000597 -0.002369 6 C -0.003331 -0.000658 0.001351 -0.000248 0.003330 -0.001272 7 H -0.000136 0.001992 -0.001069 0.001165 -0.000910 -0.000442 8 H -0.001146 -0.000926 -0.000064 -0.001351 0.000458 0.001010 9 C 0.003909 -0.000607 0.002950 0.001899 0.002482 -0.000823 10 H -0.003214 -0.005547 -0.001230 0.001583 -0.005957 -0.001556 11 H 0.005104 0.001788 0.002826 -0.000643 0.005637 0.000262 12 C 0.013840 0.011407 -0.000352 0.000083 -0.000606 0.000196 13 H -0.004323 -0.000324 -0.000353 -0.000089 -0.000296 0.000020 14 H -0.000324 -0.000160 -0.000403 -0.000046 -0.000271 0.000032 15 C -0.000353 -0.000403 0.000846 -0.002131 -0.003224 0.003167 16 H -0.000089 -0.000046 -0.002131 0.000137 -0.005315 0.001427 17 H -0.000296 -0.000271 -0.003224 -0.005315 -0.000721 0.006224 18 H 0.000020 0.000032 0.003167 0.001427 0.006224 -0.004946 19 O -0.000143 0.000093 -0.000640 -0.000456 -0.000304 0.000653 20 H 0.000007 0.000006 0.000078 0.000102 -0.000256 -0.000158 21 O -0.006391 -0.003656 0.001735 0.000164 0.000763 0.000067 22 O -0.003504 0.001905 -0.000865 0.000408 -0.000544 -0.000238 19 20 21 22 1 H -0.000183 0.000104 -0.000075 -0.000009 2 C 0.000032 0.000163 -0.000787 0.000696 3 H -0.000067 0.000037 -0.000388 0.000139 4 H 0.000114 -0.000072 0.000034 0.000029 5 C -0.000319 -0.000008 0.000987 0.001115 6 C 0.000541 0.000124 -0.002905 0.007433 7 H -0.000512 0.000144 -0.008357 0.003337 8 H 0.001114 -0.000413 0.008328 -0.001644 9 C 0.001959 -0.000343 0.005777 -0.004261 10 H -0.003834 0.000836 -0.007856 0.005299 11 H 0.001820 -0.000291 0.007923 -0.011191 12 C 0.000292 -0.000046 -0.005095 0.009937 13 H -0.000143 0.000007 -0.006391 -0.003504 14 H 0.000093 0.000006 -0.003656 0.001905 15 C -0.000640 0.000078 0.001735 -0.000865 16 H -0.000456 0.000102 0.000164 0.000408 17 H -0.000304 -0.000256 0.000763 -0.000544 18 H 0.000653 -0.000158 0.000067 -0.000238 19 O 0.000075 -0.000068 0.000424 -0.000195 20 H -0.000068 -0.000012 -0.000013 0.000018 21 O 0.000424 -0.000013 0.461925 -0.162160 22 O -0.000195 0.000018 -0.162160 0.856531 Mulliken charges and spin densities: 1 2 1 H 0.221378 0.000041 2 C -1.580466 -0.000169 3 H 0.269868 -0.000059 4 H 0.282935 0.000011 5 C 2.104423 -0.000793 6 C -0.488767 0.006696 7 H 0.317968 -0.001506 8 H 0.345835 0.001634 9 C -0.435692 0.018766 10 H 0.277560 -0.007576 11 H 0.250709 -0.003464 12 C -0.326458 -0.012054 13 H 0.321502 -0.000933 14 H 0.227568 0.003938 15 C -1.390490 0.001622 16 H 0.304902 0.000179 17 H 0.275395 0.000669 18 H 0.258077 -0.000016 19 O -0.792264 0.000396 20 H 0.097008 -0.000061 21 O -0.184018 0.290442 22 O -0.356972 0.702236 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.806286 -0.000176 5 C 2.104423 -0.000793 6 C 0.175036 0.006824 9 C 0.092578 0.007726 12 C 0.222612 -0.009049 15 C -0.552117 0.002454 19 O -0.695256 0.000335 21 O -0.184018 0.290442 22 O -0.356972 0.702236 APT charges: 1 1 H -0.005638 2 C -0.016574 3 H -0.001001 4 H -0.028837 5 C 0.513340 6 C 0.041274 7 H -0.006876 8 H -0.028894 9 C 0.011343 10 H 0.017243 11 H -0.001553 12 C 0.402337 13 H -0.028298 14 H -0.008898 15 C -0.027760 16 H 0.001703 17 H -0.002367 18 H -0.022903 19 O -0.632505 20 H 0.232217 21 O -0.298815 22 O -0.108538 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052051 5 C 0.513340 6 C 0.005504 9 C 0.027033 12 C 0.365141 15 C -0.051327 19 O -0.400288 21 O -0.298815 22 O -0.108538 Electronic spatial extent (au): = 1685.3456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5418 Y= -0.9172 Z= -0.2441 Tot= 2.7132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7170 YY= -57.6079 ZZ= -55.9200 XY= 7.9538 XZ= -0.6250 YZ= -0.0235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6354 YY= -0.5263 ZZ= 1.1617 XY= 7.9538 XZ= -0.6250 YZ= -0.0235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.2782 YYY= -0.0483 ZZZ= -0.6494 XYY= -7.4541 XXY= -21.2258 XXZ= -9.7164 XZZ= -2.6194 YZZ= -2.4683 YYZ= 1.2902 XYZ= 0.9878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1516.2023 YYYY= -312.7721 ZZZZ= -276.7349 XXXY= 13.7706 XXXZ= -31.5793 YYYX= -7.0059 YYYZ= 3.2279 ZZZX= -7.0619 ZZZY= -0.2827 XXYY= -318.1661 XXZZ= -303.0276 YYZZ= -94.7341 XXYZ= 8.7381 YYXZ= -4.1180 ZZXY= -7.8212 N-N= 4.882142912518D+02 E-N=-2.056673560062D+03 KE= 4.593177621442D+02 Exact polarizability: 98.386 -1.268 85.942 2.157 -2.238 82.633 Approx polarizability: 92.078 -3.802 96.332 0.664 -3.307 91.987 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00299 -0.00107 -0.00100 2 C(13) -0.00002 -0.01923 -0.00686 -0.00641 3 H(1) 0.00000 0.00543 0.00194 0.00181 4 H(1) 0.00000 0.01252 0.00447 0.00418 5 C(13) 0.00002 0.02184 0.00779 0.00729 6 C(13) -0.00030 -0.33263 -0.11869 -0.11095 7 H(1) 0.00006 0.25406 0.09066 0.08475 8 H(1) 0.00003 0.13405 0.04783 0.04471 9 C(13) 0.00542 6.09470 2.17474 2.03297 10 H(1) -0.00040 -1.78676 -0.63756 -0.59600 11 H(1) -0.00015 -0.67973 -0.24255 -0.22673 12 C(13) -0.01088 -12.23108 -4.36436 -4.07985 13 H(1) 0.00392 17.53944 6.25851 5.85053 14 H(1) 0.00002 0.09239 0.03297 0.03082 15 C(13) 0.00003 0.03603 0.01285 0.01202 16 H(1) 0.00001 0.02448 0.00874 0.00817 17 H(1) 0.00001 0.03515 0.01254 0.01173 18 H(1) 0.00000 -0.00113 -0.00040 -0.00038 19 O(17) 0.00007 -0.04266 -0.01522 -0.01423 20 H(1) 0.00000 0.00570 0.00203 0.00190 21 O(17) 0.04091 -24.79729 -8.84829 -8.27149 22 O(17) 0.03992 -24.20044 -8.63532 -8.07240 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001163 -0.000677 -0.000486 2 Atom 0.001541 -0.000829 -0.000711 3 Atom 0.001504 -0.000826 -0.000678 4 Atom 0.000994 -0.000511 -0.000483 5 Atom 0.002764 -0.001352 -0.001412 6 Atom 0.006789 -0.003092 -0.003697 7 Atom 0.009158 -0.005017 -0.004141 8 Atom 0.003417 -0.001557 -0.001860 9 Atom 0.013849 -0.009441 -0.004408 10 Atom 0.001042 0.001183 -0.002225 11 Atom 0.006179 -0.004824 -0.001355 12 Atom -0.003468 0.010305 -0.006837 13 Atom -0.009969 0.013621 -0.003652 14 Atom -0.004118 0.012354 -0.008237 15 Atom 0.002213 -0.001168 -0.001045 16 Atom 0.002517 -0.001126 -0.001391 17 Atom 0.002035 -0.001405 -0.000630 18 Atom 0.001255 -0.000674 -0.000580 19 Atom 0.001587 -0.000664 -0.000922 20 Atom 0.001009 -0.000445 -0.000564 21 Atom 1.109196 -0.277962 -0.831234 22 Atom 2.060840 -0.584058 -1.476782 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000297 0.000670 -0.000116 2 Atom -0.000073 0.000515 -0.000029 3 Atom 0.000374 0.000719 0.000100 4 Atom -0.000016 0.000192 -0.000008 5 Atom -0.000574 0.000017 0.000000 6 Atom -0.002550 0.000800 -0.000317 7 Atom 0.001161 0.003879 -0.000036 8 Atom -0.002853 0.002212 -0.001015 9 Atom 0.001639 -0.019570 -0.004287 10 Atom -0.004085 -0.002780 0.002226 11 Atom -0.006049 -0.008368 0.001615 12 Atom -0.012667 -0.005401 0.004367 13 Atom -0.003752 -0.001516 0.009674 14 Atom -0.007803 0.001767 -0.003114 15 Atom 0.000328 -0.000801 0.000021 16 Atom 0.001145 -0.000744 -0.000253 17 Atom 0.000006 -0.001679 -0.000044 18 Atom 0.000172 -0.000480 -0.000047 19 Atom -0.000956 -0.000143 0.000021 20 Atom -0.000496 -0.000218 0.000059 21 Atom 0.989226 0.152829 0.116564 22 Atom 1.816200 0.259322 0.155198 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.392 -0.140 -0.131 -0.1341 0.7079 0.6935 1 H(1) Bbb -0.0007 -0.381 -0.136 -0.127 0.3373 0.6906 -0.6397 Bcc 0.0014 0.773 0.276 0.258 0.9318 -0.1481 0.3313 Baa -0.0008 -0.113 -0.040 -0.038 -0.1029 0.8017 0.5888 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.1890 -0.5969 0.7797 Bcc 0.0017 0.222 0.079 0.074 0.9766 -0.0310 0.2130 Baa -0.0009 -0.481 -0.172 -0.160 -0.3165 0.5511 0.7721 3 H(1) Bbb -0.0009 -0.467 -0.167 -0.156 0.0429 0.8214 -0.5687 Bcc 0.0018 0.948 0.338 0.316 0.9476 0.1469 0.2836 Baa -0.0005 -0.275 -0.098 -0.092 -0.0692 0.7889 0.6106 4 H(1) Bbb -0.0005 -0.268 -0.096 -0.089 -0.1071 -0.6144 0.7817 Bcc 0.0010 0.543 0.194 0.181 0.9918 -0.0113 0.1270 Baa -0.0014 -0.192 -0.069 -0.064 0.1350 0.9843 -0.1135 5 C(13) Bbb -0.0014 -0.189 -0.068 -0.063 0.0114 0.1130 0.9935 Bcc 0.0028 0.381 0.136 0.127 0.9908 -0.1355 0.0040 Baa -0.0039 -0.518 -0.185 -0.173 0.0910 0.6237 0.7763 6 C(13) Bbb -0.0036 -0.485 -0.173 -0.162 0.2307 0.7451 -0.6257 Bcc 0.0075 1.003 0.358 0.335 0.9687 -0.2361 0.0761 Baa -0.0055 -2.926 -1.044 -0.976 -0.2415 0.6556 0.7154 7 H(1) Bbb -0.0048 -2.563 -0.915 -0.855 0.1178 0.7516 -0.6490 Bcc 0.0103 5.489 1.959 1.831 0.9632 0.0725 0.2588 Baa -0.0029 -1.523 -0.544 -0.508 0.4028 0.9145 0.0371 8 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 -0.3010 0.0941 0.9490 Bcc 0.0055 2.944 1.050 0.982 0.8644 -0.3934 0.3132 Baa -0.0178 -2.389 -0.852 -0.797 0.4859 0.3214 0.8128 9 C(13) Bbb -0.0089 -1.193 -0.426 -0.398 -0.2564 0.9414 -0.2190 Bcc 0.0267 3.582 1.278 1.195 0.8356 0.1020 -0.5398 Baa -0.0038 -2.039 -0.727 -0.680 0.5318 0.0582 0.8449 10 H(1) Bbb -0.0028 -1.491 -0.532 -0.497 0.5279 0.7574 -0.3844 Bcc 0.0066 3.530 1.259 1.177 0.6622 -0.6504 -0.3720 Baa -0.0086 -4.590 -1.638 -1.531 0.5525 0.6762 0.4873 11 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 0.1803 -0.6677 0.7222 Bcc 0.0135 7.225 2.578 2.410 0.8137 -0.3112 -0.4909 Baa -0.0124 -1.664 -0.594 -0.555 0.7941 0.3472 0.4988 12 C(13) Bbb -0.0071 -0.948 -0.338 -0.316 -0.3270 -0.4477 0.8322 Bcc 0.0195 2.612 0.932 0.871 -0.5122 0.8240 0.2420 Baa -0.0106 -5.630 -2.009 -1.878 0.9884 0.1516 0.0047 13 H(1) Bbb -0.0080 -4.255 -1.518 -1.419 0.0570 -0.3999 0.9148 Bcc 0.0185 9.885 3.527 3.297 -0.1405 0.9040 0.4039 Baa -0.0089 -4.747 -1.694 -1.583 -0.3097 0.0256 0.9505 14 H(1) Bbb -0.0071 -3.781 -1.349 -1.261 0.8763 0.3957 0.2748 Bcc 0.0160 8.528 3.043 2.845 -0.3691 0.9180 -0.1450 Baa -0.0013 -0.176 -0.063 -0.059 0.2269 -0.6361 0.7375 15 C(13) Bbb -0.0011 -0.150 -0.054 -0.050 0.0779 0.7666 0.6373 Bcc 0.0024 0.326 0.116 0.109 0.9708 0.0871 -0.2235 Baa -0.0015 -0.825 -0.294 -0.275 0.0524 0.4065 0.9122 16 H(1) Bbb -0.0014 -0.769 -0.274 -0.257 -0.3216 0.8716 -0.3699 Bcc 0.0030 1.594 0.569 0.532 0.9454 0.2740 -0.1764 Baa -0.0015 -0.781 -0.279 -0.261 0.3660 0.5306 0.7645 17 H(1) Bbb -0.0014 -0.737 -0.263 -0.246 -0.2352 0.8476 -0.4756 Bcc 0.0028 1.518 0.542 0.506 0.9004 0.0057 -0.4350 Baa -0.0007 -0.374 -0.133 -0.125 0.1835 0.4089 0.8940 18 H(1) Bbb -0.0007 -0.367 -0.131 -0.122 -0.1744 0.9085 -0.3797 Bcc 0.0014 0.741 0.264 0.247 0.9674 0.0862 -0.2380 Baa -0.0010 0.074 0.026 0.025 0.3430 0.8932 0.2907 19 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.0560 -0.2895 0.9555 Bcc 0.0019 -0.141 -0.050 -0.047 0.9377 -0.3440 -0.0493 Baa -0.0006 -0.322 -0.115 -0.107 0.3100 0.7501 0.5842 20 H(1) Bbb -0.0006 -0.314 -0.112 -0.105 -0.0749 -0.5933 0.8015 Bcc 0.0012 0.636 0.227 0.212 0.9478 -0.2922 -0.1277 Baa -0.8614 62.328 22.240 20.790 0.1376 -0.4131 0.9002 21 O(17) Bbb -0.7769 56.217 20.060 18.752 -0.4466 0.7853 0.4287 Bcc 1.6383 -118.545 -42.300 -39.542 0.8841 0.4610 0.0765 Baa -1.5241 110.281 39.351 36.786 -0.3241 0.7262 -0.6063 22 O(17) Bbb -1.4813 107.183 38.245 35.752 -0.3233 0.5173 0.7924 Bcc 3.0053 -217.463 -77.596 -72.538 0.8891 0.4528 0.0671 --------------------------------------------------------------------------------- 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 --- -5.9840 -3.2329 -0.0006 0.0004 0.0006 9.2303 Low frequencies --- 36.6572 55.6188 103.7369 Diagonal vibrational polarizability: 43.9640672 9.8504399 104.6422062 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 -- 36.6445 55.6136 103.7239 Red. masses -- 4.0562 6.1630 3.4154 Frc consts -- 0.0032 0.0112 0.0216 IR Inten -- 3.4019 3.9390 1.3890 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.18 -0.09 0.10 -0.16 -0.03 0.00 0.13 0.05 2 6 0.05 -0.09 -0.01 0.15 -0.13 0.00 -0.03 0.08 0.00 3 1 0.03 -0.15 0.13 0.25 -0.12 0.05 -0.11 0.08 -0.07 4 1 0.02 0.01 -0.07 0.16 -0.22 -0.02 -0.03 0.13 0.02 5 6 -0.01 0.00 0.00 0.08 -0.01 0.01 0.03 -0.05 0.01 6 6 0.03 -0.10 0.08 0.07 0.13 0.02 0.06 -0.22 0.02 7 1 0.00 -0.13 0.11 0.14 0.16 0.01 0.05 -0.32 0.24 8 1 0.11 -0.11 0.07 0.02 0.14 0.03 0.12 -0.39 -0.14 9 6 0.00 -0.15 0.13 0.03 0.16 0.04 0.00 0.01 -0.03 10 1 -0.05 -0.21 0.21 0.04 0.21 -0.03 -0.09 0.03 -0.16 11 1 0.04 -0.22 0.05 -0.03 0.20 0.08 0.06 0.12 0.07 12 6 -0.02 0.00 0.17 0.06 0.07 0.06 -0.03 0.09 -0.06 13 1 -0.02 -0.11 0.22 0.10 -0.03 0.09 -0.07 0.20 -0.08 14 1 -0.07 0.14 0.30 0.14 0.12 0.10 -0.09 0.03 -0.10 15 6 -0.12 0.13 0.11 0.17 0.01 0.03 -0.10 -0.07 -0.01 16 1 -0.13 0.08 0.24 0.32 0.06 0.08 -0.34 -0.15 -0.07 17 1 -0.18 0.21 0.11 0.08 0.11 0.05 0.06 -0.21 -0.04 18 1 -0.15 0.19 0.05 0.18 -0.12 -0.01 -0.11 0.16 0.08 19 8 0.01 0.07 -0.16 -0.06 -0.04 -0.04 0.19 -0.01 0.03 20 1 0.00 0.13 -0.19 -0.05 -0.13 -0.04 0.15 0.12 -0.05 21 8 0.01 0.14 -0.05 -0.04 0.05 -0.01 0.08 0.12 0.01 22 8 0.05 -0.02 -0.22 -0.42 -0.20 -0.10 -0.19 0.02 0.03 4 5 6 A A A Frequencies -- 135.8873 204.6664 232.5246 Red. masses -- 3.4252 3.3338 1.3635 Frc consts -- 0.0373 0.0823 0.0434 IR Inten -- 1.1157 1.5196 0.1378 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.09 -0.02 -0.18 -0.04 0.03 0.32 -0.14 -0.16 2 6 0.15 0.03 -0.08 -0.12 -0.01 0.07 0.03 0.03 -0.02 3 1 0.24 0.07 -0.12 -0.23 -0.04 0.07 -0.20 -0.14 0.21 4 1 0.13 -0.05 -0.19 -0.08 0.07 0.22 -0.03 0.39 -0.11 5 6 0.03 -0.02 0.03 0.05 -0.02 -0.06 0.02 0.00 0.00 6 6 0.06 -0.04 0.14 0.03 -0.05 -0.11 0.01 -0.01 0.01 7 1 0.12 -0.10 0.33 0.07 -0.09 0.01 0.00 0.01 -0.04 8 1 0.11 -0.18 0.01 0.05 -0.13 -0.18 0.03 0.04 0.06 9 6 0.01 0.17 0.09 -0.12 0.07 -0.03 0.01 -0.07 0.04 10 1 0.02 0.29 -0.11 -0.20 0.11 -0.18 -0.01 -0.12 0.12 11 1 -0.02 0.34 0.26 -0.25 0.14 0.06 0.08 -0.12 -0.03 12 6 0.01 0.00 -0.03 -0.03 -0.01 0.17 -0.05 0.01 -0.05 13 1 0.14 -0.05 -0.13 -0.05 -0.25 0.30 -0.01 0.07 -0.12 14 1 0.00 -0.02 -0.06 0.14 0.14 0.29 -0.15 -0.04 -0.08 15 6 -0.10 -0.05 -0.01 0.15 -0.01 -0.04 0.03 -0.01 -0.01 16 1 -0.20 -0.08 -0.04 0.20 0.02 -0.05 0.39 0.11 0.11 17 1 -0.08 -0.14 0.02 0.17 0.03 -0.06 -0.26 0.17 0.10 18 1 -0.13 0.06 -0.04 0.18 -0.07 0.01 0.02 -0.31 -0.24 19 8 0.00 -0.02 0.02 0.16 0.02 -0.05 0.05 0.01 0.01 20 1 -0.07 0.00 -0.16 0.16 0.10 -0.03 0.07 0.01 0.06 21 8 -0.23 -0.11 -0.07 -0.19 -0.01 0.04 -0.06 -0.01 -0.02 22 8 0.08 0.04 -0.05 0.05 0.01 -0.03 -0.04 0.05 0.03 7 8 9 A A A Frequencies -- 250.1618 262.6196 274.5790 Red. masses -- 1.7138 1.0689 1.0783 Frc consts -- 0.0632 0.0434 0.0479 IR Inten -- 5.8578 79.7278 10.1560 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.15 -0.12 -0.14 0.12 0.09 -0.24 0.24 0.15 2 6 -0.05 0.01 0.02 -0.01 0.03 0.01 0.00 0.03 -0.02 3 1 -0.28 -0.14 0.22 0.09 0.11 -0.11 0.21 0.20 -0.28 4 1 -0.10 0.33 -0.03 0.02 -0.15 0.06 0.05 -0.30 0.04 5 6 -0.03 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 6 6 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 7 1 -0.01 -0.06 0.11 -0.01 -0.01 0.00 -0.01 -0.09 0.08 8 1 -0.02 -0.11 -0.08 0.01 0.00 0.01 0.03 -0.12 -0.06 9 6 -0.01 0.12 -0.05 0.00 -0.03 0.01 -0.01 0.00 -0.01 10 1 0.02 0.23 -0.23 0.00 -0.06 0.05 -0.02 0.03 -0.07 11 1 -0.12 0.25 0.10 0.03 -0.06 -0.02 -0.04 0.05 0.04 12 6 0.07 0.00 0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.00 13 1 0.02 -0.05 0.10 -0.01 0.02 -0.03 -0.02 0.00 0.01 14 1 0.17 0.03 0.05 -0.05 -0.02 -0.02 0.00 -0.01 0.00 15 6 -0.06 -0.04 -0.01 0.04 -0.01 0.01 -0.01 0.02 0.02 16 1 0.18 0.04 0.08 0.15 0.03 0.03 0.34 0.13 0.18 17 1 -0.29 0.07 0.09 -0.03 0.06 0.02 -0.31 0.23 0.12 18 1 -0.08 -0.23 -0.20 0.05 -0.10 -0.02 -0.03 -0.27 -0.21 19 8 -0.05 -0.02 0.04 0.01 0.00 0.02 0.00 0.00 -0.01 20 1 -0.16 0.02 -0.26 -0.32 0.19 -0.84 0.11 -0.06 0.30 21 8 0.11 0.02 0.01 0.00 0.00 0.00 0.02 0.01 0.00 22 8 0.05 -0.06 -0.05 -0.01 0.01 0.01 0.01 -0.01 -0.01 10 11 12 A A A Frequencies -- 351.3647 359.5394 409.0667 Red. masses -- 2.3817 2.6001 2.5640 Frc consts -- 0.1732 0.1980 0.2528 IR Inten -- 5.1576 3.1641 7.2406 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.16 0.01 -0.39 -0.08 0.09 -0.12 0.19 0.10 2 6 -0.06 0.12 -0.03 -0.14 -0.06 0.12 -0.10 0.07 -0.01 3 1 -0.23 0.08 -0.08 -0.16 -0.05 0.08 -0.32 0.07 -0.19 4 1 -0.07 0.30 -0.04 -0.05 -0.14 0.36 -0.07 0.20 0.14 5 6 -0.02 0.01 -0.02 0.00 0.02 -0.01 0.05 -0.10 -0.04 6 6 0.03 -0.11 0.08 0.05 0.04 0.11 0.08 0.02 -0.04 7 1 -0.02 -0.23 0.30 0.08 0.07 0.08 0.12 0.08 -0.15 8 1 0.20 -0.27 -0.07 0.09 0.07 0.13 -0.01 0.10 0.03 9 6 0.02 -0.01 0.07 0.09 0.03 0.12 0.12 -0.01 -0.02 10 1 0.00 0.02 0.00 0.13 0.03 0.16 0.09 -0.09 0.09 11 1 0.07 0.06 0.12 0.15 0.02 0.10 0.18 -0.09 -0.11 12 6 -0.01 -0.01 -0.01 0.05 0.02 -0.03 0.14 0.04 0.03 13 1 0.01 0.07 -0.07 0.13 0.10 -0.13 0.18 -0.17 0.10 14 1 -0.08 -0.05 -0.05 -0.05 -0.04 -0.08 0.24 0.17 0.13 15 6 0.18 0.02 0.00 -0.05 -0.11 -0.13 -0.07 0.04 0.08 16 1 0.13 0.04 -0.10 0.05 -0.01 -0.29 -0.10 -0.05 0.33 17 1 0.40 0.03 -0.14 -0.14 -0.25 -0.01 -0.15 0.21 0.06 18 1 0.26 0.00 0.27 -0.06 -0.26 -0.27 -0.12 0.17 0.00 19 8 -0.17 -0.01 -0.08 0.01 0.07 -0.14 -0.04 -0.14 -0.04 20 1 -0.09 -0.16 0.09 0.07 0.09 0.04 -0.04 -0.23 -0.06 21 8 0.02 0.00 0.00 0.01 -0.01 -0.02 -0.07 -0.02 -0.04 22 8 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.05 0.07 0.04 13 14 15 A A A Frequencies -- 439.5848 478.3532 538.7223 Red. masses -- 2.4513 2.8751 2.9830 Frc consts -- 0.2791 0.3876 0.5101 IR Inten -- 7.6491 6.7210 1.5371 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.19 -0.08 -0.29 -0.24 -0.21 0.02 0.08 0.18 2 6 0.04 -0.06 0.04 -0.10 -0.10 -0.06 0.11 0.07 0.17 3 1 0.18 -0.08 0.22 -0.08 -0.14 0.07 -0.01 0.05 0.13 4 1 0.05 -0.16 0.03 -0.04 -0.15 0.12 0.15 0.14 0.32 5 6 -0.02 0.12 0.01 0.02 0.04 -0.15 0.15 0.04 0.03 6 6 0.02 -0.10 -0.04 0.08 0.00 0.01 0.10 -0.02 -0.11 7 1 -0.15 -0.27 0.20 0.11 -0.05 0.13 0.05 -0.06 -0.05 8 1 0.17 -0.31 -0.23 0.27 -0.06 -0.06 0.10 -0.07 -0.15 9 6 0.07 -0.07 -0.09 0.01 0.02 0.10 -0.02 -0.02 -0.07 10 1 0.02 -0.13 -0.02 0.00 0.02 0.09 -0.17 -0.13 0.02 11 1 0.10 -0.11 -0.13 0.04 0.02 0.10 0.02 -0.10 -0.16 12 6 0.11 0.00 0.04 -0.04 0.02 -0.02 -0.08 0.09 -0.01 13 1 0.09 -0.27 0.19 0.02 0.22 -0.17 -0.11 0.32 -0.10 14 1 0.25 0.19 0.20 -0.20 -0.13 -0.14 -0.15 -0.11 -0.18 15 6 -0.01 0.02 -0.09 0.00 0.18 -0.11 -0.05 0.00 -0.03 16 1 0.02 0.07 -0.23 -0.04 0.10 0.11 -0.15 -0.04 -0.03 17 1 -0.03 -0.10 -0.03 -0.04 0.36 -0.17 -0.19 -0.16 0.13 18 1 -0.01 -0.06 -0.14 -0.02 0.30 -0.10 -0.14 0.13 -0.28 19 8 -0.10 0.07 0.10 0.02 -0.08 0.18 -0.11 -0.02 -0.03 20 1 -0.11 -0.02 0.04 -0.04 -0.16 -0.02 -0.09 -0.28 -0.04 21 8 -0.05 -0.01 -0.05 0.00 0.00 0.03 -0.06 0.01 0.11 22 8 -0.05 0.09 0.05 0.02 -0.05 -0.02 0.05 -0.10 -0.05 16 17 18 A A A Frequencies -- 573.1142 760.3044 788.6662 Red. masses -- 2.9269 1.6570 2.4897 Frc consts -- 0.5664 0.5644 0.9124 IR Inten -- 4.8067 2.2089 5.3772 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 -0.09 0.03 0.03 0.06 0.10 0.06 0.14 2 6 -0.06 -0.04 -0.10 0.04 0.02 0.04 0.07 0.03 0.10 3 1 0.04 -0.02 -0.06 -0.01 0.01 0.02 0.08 0.04 0.09 4 1 -0.10 -0.08 -0.25 0.05 0.05 0.09 0.07 0.03 0.10 5 6 -0.11 -0.02 0.02 0.01 -0.01 -0.01 -0.05 -0.03 0.03 6 6 -0.06 -0.03 0.01 -0.09 0.07 0.07 -0.12 -0.09 0.11 7 1 -0.08 -0.06 0.05 0.00 -0.08 0.45 -0.21 0.06 -0.29 8 1 -0.11 -0.10 -0.05 -0.04 -0.25 -0.22 -0.31 0.19 0.37 9 6 0.09 0.03 -0.07 -0.08 0.08 0.00 0.04 -0.04 -0.04 10 1 -0.03 -0.23 0.29 0.04 -0.14 0.49 0.00 0.07 -0.27 11 1 0.40 -0.18 -0.31 0.10 -0.26 -0.36 0.13 0.20 0.18 12 6 0.08 0.22 -0.01 -0.04 0.02 -0.02 0.04 0.03 -0.02 13 1 0.05 0.30 -0.02 -0.08 -0.20 0.12 -0.04 0.00 0.07 14 1 0.19 0.06 -0.16 0.19 0.13 0.06 0.12 0.05 0.00 15 6 0.00 -0.04 0.04 0.01 0.03 -0.05 0.00 0.14 -0.16 16 1 0.10 0.02 -0.01 -0.01 0.01 0.00 0.08 0.20 -0.22 17 1 0.08 0.02 -0.03 -0.02 0.06 -0.04 0.07 0.21 -0.24 18 1 0.06 -0.18 0.17 -0.01 0.08 -0.08 0.04 0.06 -0.06 19 8 0.03 0.04 0.01 0.04 -0.08 -0.03 0.04 -0.11 -0.03 20 1 0.03 0.20 0.04 0.05 -0.03 -0.01 0.04 -0.02 -0.03 21 8 -0.10 0.00 0.14 0.05 -0.04 -0.04 -0.03 0.02 0.04 22 8 0.06 -0.12 -0.04 0.00 -0.01 0.02 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 869.3596 899.5516 936.6990 Red. masses -- 2.9845 2.0767 1.4778 Frc consts -- 1.3290 0.9901 0.7639 IR Inten -- 2.0535 5.6863 0.2136 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 0.01 -0.21 -0.02 -0.09 -0.20 -0.19 -0.25 2 6 0.00 0.00 0.01 -0.01 -0.04 -0.09 0.05 0.11 0.04 3 1 0.03 0.01 0.01 -0.27 -0.09 -0.19 0.23 0.02 0.42 4 1 0.00 -0.02 -0.02 0.07 0.07 0.21 0.13 -0.12 0.22 5 6 0.00 -0.03 -0.01 0.10 -0.01 -0.01 -0.05 0.02 -0.09 6 6 0.07 -0.11 -0.02 0.04 -0.01 0.15 0.01 0.00 0.01 7 1 0.17 0.10 -0.39 0.05 0.07 -0.01 0.03 0.02 -0.01 8 1 -0.04 0.22 0.28 0.00 0.11 0.26 0.07 0.03 0.03 9 6 -0.11 0.03 0.07 0.02 -0.01 -0.12 0.01 0.00 -0.01 10 1 -0.52 -0.14 0.04 0.10 0.01 -0.10 0.03 0.01 -0.02 11 1 0.15 0.08 0.08 0.27 0.08 -0.07 0.07 0.03 0.01 12 6 -0.06 0.23 0.02 -0.12 -0.03 -0.08 -0.02 -0.01 -0.02 13 1 0.04 -0.12 0.10 -0.40 -0.31 0.30 -0.07 -0.06 0.05 14 1 0.13 0.36 0.12 0.28 0.17 0.07 0.06 0.03 0.01 15 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.04 -0.11 0.00 16 1 0.03 0.03 -0.03 -0.03 -0.05 0.05 0.07 -0.17 0.37 17 1 0.03 0.03 -0.05 -0.04 -0.05 0.07 0.08 0.33 -0.26 18 1 0.01 -0.04 0.04 -0.02 0.06 -0.09 0.04 -0.06 0.35 19 8 -0.04 0.07 0.03 -0.02 0.08 0.03 0.00 0.00 -0.02 20 1 -0.04 -0.02 0.01 -0.03 -0.07 -0.01 0.01 0.01 0.02 21 8 0.10 -0.15 -0.14 -0.01 0.03 0.04 0.00 0.01 0.01 22 8 0.02 -0.04 0.05 0.01 -0.02 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 961.9216 966.7110 1016.2254 Red. masses -- 1.8456 2.3450 1.4277 Frc consts -- 1.0062 1.2912 0.8687 IR Inten -- 2.5031 36.1653 6.5168 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.02 0.07 -0.24 -0.20 -0.32 -0.29 -0.07 -0.15 2 6 -0.06 0.01 0.06 -0.05 0.06 -0.07 0.06 0.01 -0.07 3 1 0.23 0.09 0.11 0.12 0.00 0.22 -0.19 -0.09 -0.03 4 1 -0.17 -0.11 -0.34 -0.01 -0.14 0.00 0.17 0.07 0.35 5 6 -0.09 0.01 0.04 0.02 0.18 0.03 0.03 0.02 0.01 6 6 0.17 0.01 -0.02 -0.03 0.04 0.03 0.01 -0.04 0.01 7 1 0.38 0.09 -0.03 -0.33 -0.07 0.04 0.09 0.03 -0.09 8 1 0.18 0.06 0.02 0.16 0.04 0.01 -0.18 0.01 0.06 9 6 0.03 0.04 -0.03 0.03 -0.06 -0.02 -0.08 0.04 0.01 10 1 0.09 0.01 0.07 -0.03 0.04 -0.23 -0.18 -0.09 0.14 11 1 0.14 -0.02 -0.11 -0.01 0.12 0.16 -0.09 -0.11 -0.13 12 6 -0.09 -0.05 -0.03 -0.04 0.10 0.02 0.07 -0.05 -0.01 13 1 -0.21 -0.18 0.12 -0.05 0.03 0.06 0.13 0.04 -0.10 14 1 0.08 0.04 0.04 -0.07 0.15 0.07 0.07 -0.14 -0.09 15 6 -0.07 0.06 0.01 0.02 0.01 0.11 -0.08 0.04 0.05 16 1 0.12 0.24 -0.33 -0.05 0.07 -0.18 0.14 0.25 -0.32 17 1 0.12 -0.06 -0.05 -0.05 -0.36 0.31 0.15 -0.12 -0.02 18 1 0.03 -0.28 0.18 -0.02 -0.08 -0.10 0.05 -0.34 0.26 19 8 0.01 -0.06 -0.01 0.05 -0.15 -0.06 0.01 -0.01 0.01 20 1 0.01 0.01 -0.01 0.06 -0.19 -0.07 0.00 -0.14 -0.03 21 8 0.00 0.02 0.02 0.01 -0.04 -0.03 0.00 0.02 0.01 22 8 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 1024.9504 1093.3461 1103.1129 Red. masses -- 1.7629 1.7738 2.2622 Frc consts -- 1.0912 1.2493 1.6219 IR Inten -- 13.9961 12.3102 1.6427 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.12 0.14 0.10 0.15 0.21 0.00 -0.09 -0.11 2 6 0.07 -0.05 -0.01 0.03 -0.06 0.03 -0.07 0.03 -0.01 3 1 -0.27 -0.08 -0.23 -0.13 -0.02 -0.19 0.12 0.03 0.12 4 1 0.13 0.19 0.26 0.02 0.14 0.05 -0.10 -0.13 -0.16 5 6 -0.03 -0.03 0.01 -0.06 0.04 -0.04 0.02 -0.03 0.07 6 6 0.02 0.08 -0.01 0.05 0.09 0.03 0.10 0.04 0.18 7 1 -0.07 -0.03 0.17 -0.15 -0.03 0.14 0.26 0.10 0.19 8 1 0.04 -0.10 -0.17 0.54 0.09 0.01 -0.09 0.02 0.17 9 6 0.10 -0.04 -0.07 -0.11 -0.10 0.02 -0.08 -0.05 -0.17 10 1 0.21 0.09 -0.19 -0.36 -0.09 -0.21 -0.23 -0.12 -0.15 11 1 -0.12 0.04 0.04 -0.10 0.03 0.14 -0.45 -0.19 -0.25 12 6 -0.08 0.07 0.09 0.08 0.03 -0.10 0.08 0.02 0.08 13 1 -0.07 0.14 0.04 0.02 -0.09 0.01 0.08 0.32 -0.07 14 1 -0.37 0.08 0.13 0.34 0.07 -0.10 -0.20 -0.17 -0.08 15 6 -0.08 0.00 -0.02 -0.02 -0.02 0.01 0.02 0.00 -0.05 16 1 0.13 0.12 -0.09 0.01 -0.02 0.04 -0.01 -0.05 0.09 17 1 0.13 0.14 -0.20 0.01 0.03 -0.02 -0.03 0.12 -0.07 18 1 0.04 -0.21 0.29 0.01 -0.04 0.09 0.01 0.13 -0.04 19 8 0.00 0.00 0.01 0.01 -0.04 0.00 -0.01 0.00 -0.01 20 1 0.00 0.18 0.04 0.01 0.26 0.05 0.00 0.04 0.01 21 8 0.01 -0.05 -0.05 -0.01 0.02 0.03 0.00 -0.03 -0.03 22 8 0.01 -0.02 0.02 0.00 0.00 -0.01 -0.01 0.02 0.00 28 29 30 A A A Frequencies -- 1164.4678 1190.9537 1214.1447 Red. masses -- 1.4666 1.8477 2.3855 Frc consts -- 1.1717 1.5441 2.0719 IR Inten -- 61.7335 8.6044 12.0974 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.03 0.10 0.07 0.08 0.13 -0.14 -0.09 -0.14 2 6 -0.05 -0.03 0.04 -0.02 -0.06 0.01 -0.03 0.00 -0.06 3 1 0.08 0.06 -0.07 -0.09 0.00 -0.20 -0.10 -0.04 -0.06 4 1 -0.14 -0.04 -0.25 -0.07 0.07 -0.13 -0.04 -0.07 -0.09 5 6 0.11 0.02 -0.05 0.03 0.14 0.05 0.07 0.04 0.23 6 6 -0.05 0.03 0.02 0.02 -0.02 0.01 0.06 0.02 -0.05 7 1 -0.05 0.00 0.11 -0.43 -0.10 -0.18 -0.21 -0.09 -0.02 8 1 -0.04 -0.04 -0.04 0.11 0.09 0.10 -0.29 -0.08 -0.13 9 6 -0.02 -0.05 0.01 0.03 0.10 -0.03 0.01 0.00 0.07 10 1 0.10 0.05 -0.06 -0.33 -0.14 0.10 -0.19 -0.03 -0.04 11 1 -0.13 0.00 0.08 0.34 0.06 -0.12 -0.17 -0.07 0.02 12 6 0.03 0.03 -0.03 -0.05 -0.06 0.10 -0.01 -0.01 -0.10 13 1 -0.01 0.00 0.02 -0.01 0.09 -0.01 0.22 -0.34 -0.15 14 1 0.02 0.10 0.03 0.05 -0.33 -0.14 -0.12 0.32 0.20 15 6 -0.07 -0.02 0.00 -0.03 -0.06 -0.04 -0.03 -0.03 -0.09 16 1 0.11 0.05 0.01 0.06 -0.09 0.21 0.11 -0.03 0.13 17 1 0.11 0.07 -0.14 0.01 0.18 -0.14 0.01 0.29 -0.23 18 1 0.03 -0.19 0.26 0.01 0.03 0.16 0.02 0.14 0.14 19 8 0.03 0.06 0.00 0.02 -0.03 -0.02 -0.01 -0.03 -0.03 20 1 0.02 -0.75 -0.17 0.02 -0.13 -0.04 0.00 0.14 0.03 21 8 -0.01 0.01 0.00 0.03 -0.05 0.00 -0.03 0.09 0.00 22 8 0.01 -0.01 0.01 -0.03 0.06 -0.04 0.03 -0.08 0.06 31 32 33 A A A Frequencies -- 1241.5742 1274.2106 1300.4640 Red. masses -- 2.9922 1.6950 1.7908 Frc consts -- 2.7176 1.6214 1.7844 IR Inten -- 0.0225 29.8646 22.7957 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.14 -0.22 -0.06 0.06 0.07 0.06 0.05 0.08 2 6 -0.03 0.05 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.02 3 1 0.01 -0.01 0.13 -0.11 -0.03 -0.14 0.04 0.02 -0.01 4 1 0.00 -0.16 -0.02 0.00 0.12 0.00 0.00 0.06 0.01 5 6 0.08 -0.13 0.14 -0.04 0.15 0.06 -0.03 0.03 -0.08 6 6 -0.01 0.09 -0.07 0.01 -0.09 -0.03 0.02 -0.01 0.05 7 1 -0.02 -0.04 0.20 0.36 0.08 -0.09 -0.02 0.01 -0.03 8 1 -0.12 -0.14 -0.25 -0.10 0.05 0.09 -0.22 -0.05 0.02 9 6 0.01 -0.09 0.07 -0.06 -0.03 0.02 0.06 0.02 -0.02 10 1 -0.05 0.01 -0.14 0.62 0.21 0.16 -0.16 -0.05 -0.08 11 1 0.06 0.12 0.27 -0.34 -0.10 0.00 -0.30 -0.13 -0.11 12 6 -0.03 0.05 0.00 0.03 0.06 -0.03 -0.06 0.03 -0.04 13 1 -0.19 0.00 0.17 -0.17 0.10 0.13 0.48 -0.49 -0.27 14 1 0.48 -0.21 -0.27 0.12 0.05 -0.05 -0.25 0.23 0.17 15 6 -0.03 0.03 -0.03 0.02 -0.04 -0.03 0.02 0.00 0.01 16 1 0.08 0.10 -0.11 -0.01 -0.10 0.15 -0.05 -0.04 0.03 17 1 0.07 0.10 -0.12 -0.09 0.09 -0.01 -0.04 -0.08 0.08 18 1 -0.01 0.02 0.01 0.02 0.10 0.08 0.01 -0.04 0.01 19 8 -0.01 0.02 -0.01 0.01 -0.03 -0.01 0.00 0.00 0.01 20 1 -0.01 0.08 0.02 0.01 -0.03 -0.01 0.00 -0.03 -0.01 21 8 0.06 -0.14 0.11 0.01 -0.05 0.03 0.04 -0.07 0.13 22 8 -0.06 0.14 -0.13 -0.01 0.03 -0.04 -0.03 0.06 -0.08 34 35 36 A A A Frequencies -- 1341.8983 1352.9415 1382.5658 Red. masses -- 1.2866 1.2461 1.5798 Frc consts -- 1.3650 1.3439 1.7792 IR Inten -- 4.2360 1.6922 32.8256 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.03 0.00 0.03 -0.06 -0.07 -0.11 0.08 0.04 2 6 0.03 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.01 -0.03 3 1 -0.09 -0.05 0.01 -0.02 0.00 0.04 -0.15 -0.11 0.13 4 1 0.03 0.02 0.05 0.00 -0.12 0.00 0.07 -0.06 0.08 5 6 -0.06 0.01 0.08 0.05 -0.07 0.04 -0.15 -0.06 0.07 6 6 -0.06 0.01 -0.03 -0.01 -0.03 0.00 0.03 0.01 -0.01 7 1 0.49 0.14 0.16 -0.35 -0.09 -0.15 -0.18 -0.03 -0.10 8 1 0.25 0.05 -0.01 0.60 0.19 0.17 0.26 0.03 0.00 9 6 -0.04 -0.04 -0.05 -0.07 0.03 -0.04 0.08 0.05 0.03 10 1 -0.03 -0.01 -0.09 0.41 0.14 0.17 -0.21 -0.08 0.02 11 1 0.44 0.17 0.08 -0.05 -0.05 -0.13 -0.38 -0.15 -0.08 12 6 -0.02 0.00 0.04 0.01 0.02 0.00 0.00 -0.01 -0.03 13 1 0.36 -0.16 -0.22 0.19 -0.05 -0.12 -0.27 0.09 0.15 14 1 -0.09 -0.02 0.02 -0.15 0.11 0.09 0.00 0.06 0.03 15 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.05 0.00 -0.01 16 1 -0.02 -0.02 -0.03 0.06 0.07 -0.10 -0.15 -0.04 -0.11 17 1 -0.03 0.12 -0.03 0.08 0.06 -0.08 -0.12 0.14 0.03 18 1 -0.02 0.10 -0.08 -0.03 0.02 -0.04 0.00 0.08 -0.10 19 8 0.02 0.02 -0.01 -0.01 0.01 0.00 0.04 0.04 -0.01 20 1 0.02 -0.31 -0.08 -0.01 0.08 0.02 0.03 -0.56 -0.13 21 8 0.00 0.01 0.01 0.01 -0.02 0.03 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1398.2057 1409.5773 1422.3955 Red. masses -- 1.3545 1.3145 1.4618 Frc consts -- 1.5602 1.5388 1.7426 IR Inten -- 6.8470 20.3486 18.7074 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.06 0.04 0.24 0.29 0.22 -0.20 -0.14 -0.11 2 6 -0.01 0.00 -0.02 -0.06 -0.03 -0.10 0.06 0.03 0.05 3 1 0.04 -0.02 0.08 0.28 -0.08 0.35 -0.28 -0.01 -0.13 4 1 0.02 -0.01 0.08 0.09 0.07 0.39 -0.03 -0.13 -0.25 5 6 -0.02 -0.02 0.00 0.02 -0.01 0.05 -0.07 -0.04 0.00 6 6 0.02 0.00 0.01 -0.02 0.00 -0.02 0.09 0.03 0.00 7 1 -0.11 -0.04 -0.03 0.03 0.00 0.02 -0.27 -0.11 0.03 8 1 0.00 0.01 0.03 0.10 0.04 0.01 -0.21 0.00 -0.02 9 6 0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.08 -0.02 -0.01 10 1 0.19 0.04 0.01 -0.03 -0.01 0.02 0.18 0.09 0.00 11 1 -0.27 -0.06 0.00 0.07 0.03 0.01 0.29 0.07 0.01 12 6 -0.11 0.04 0.06 0.02 -0.01 -0.01 0.02 0.00 0.00 13 1 0.37 -0.14 -0.27 -0.07 0.03 0.05 0.05 -0.01 -0.01 14 1 0.63 -0.27 -0.29 -0.13 0.06 0.07 -0.11 0.01 0.02 15 6 0.01 0.02 -0.02 -0.01 0.06 -0.08 0.03 0.07 -0.06 16 1 -0.05 -0.04 0.07 -0.01 -0.09 0.37 -0.20 -0.16 0.34 17 1 -0.06 -0.07 0.06 -0.06 -0.32 0.12 -0.09 -0.28 0.16 18 1 0.04 -0.06 0.07 0.11 -0.18 0.23 0.12 -0.30 0.13 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 1 0.00 -0.07 -0.02 0.00 -0.01 -0.01 0.01 -0.15 -0.04 21 8 -0.01 0.05 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 22 8 0.01 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1431.2345 1479.2600 1489.1985 Red. masses -- 1.4191 1.0779 1.0584 Frc consts -- 1.7127 1.3897 1.3830 IR Inten -- 2.1262 0.2002 3.5682 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.23 0.19 0.12 -0.14 -0.11 0.35 -0.22 -0.17 2 6 -0.03 -0.03 -0.05 -0.02 -0.01 0.01 -0.03 0.01 0.01 3 1 0.20 -0.06 0.25 0.15 0.12 -0.18 0.03 0.14 -0.27 4 1 0.04 0.12 0.21 0.02 0.11 0.16 0.08 -0.11 0.28 5 6 -0.05 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 6 6 0.12 0.03 0.01 0.00 -0.02 -0.06 0.00 0.00 0.01 7 1 -0.32 -0.10 -0.05 0.01 -0.22 0.42 -0.01 0.04 -0.09 8 1 -0.38 -0.10 -0.09 -0.08 0.36 0.29 0.02 -0.07 -0.07 9 6 -0.09 -0.03 0.00 0.01 0.01 0.03 0.00 -0.01 -0.03 10 1 0.22 0.13 -0.02 -0.03 0.14 -0.25 0.01 -0.14 0.25 11 1 0.28 0.05 0.01 0.06 -0.21 -0.20 -0.06 0.21 0.19 12 6 0.02 0.01 0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 13 1 0.06 -0.03 -0.01 -0.01 0.10 -0.04 -0.01 -0.21 0.13 14 1 -0.06 -0.02 -0.01 0.07 0.07 0.06 -0.17 -0.14 -0.13 15 6 0.02 -0.05 0.06 0.02 0.01 0.01 0.03 -0.01 -0.01 16 1 -0.04 0.04 -0.30 -0.29 -0.10 -0.08 -0.21 -0.04 -0.19 17 1 0.01 0.29 -0.09 -0.05 0.19 -0.03 -0.31 0.19 0.12 18 1 -0.08 0.14 -0.20 0.04 -0.23 -0.04 0.09 -0.06 0.23 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.13 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1492.0523 1493.4917 1496.8154 Red. masses -- 1.0957 1.0610 1.0895 Frc consts -- 1.4372 1.3944 1.4382 IR Inten -- 4.6144 0.6228 8.2930 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.06 -0.05 -0.34 -0.03 -0.02 0.10 0.09 0.08 2 6 -0.01 0.01 0.00 0.00 -0.03 0.00 0.01 0.02 -0.01 3 1 -0.01 0.04 -0.08 0.33 0.09 -0.01 -0.20 -0.10 0.10 4 1 0.03 -0.06 0.08 -0.08 0.47 -0.10 0.03 -0.24 -0.01 5 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.02 6 6 0.01 0.01 0.02 0.00 0.00 0.00 0.02 -0.01 -0.05 7 1 0.00 0.07 -0.13 -0.03 -0.01 0.00 -0.03 -0.23 0.42 8 1 -0.02 -0.13 -0.11 0.04 0.01 0.01 -0.19 0.33 0.27 9 6 -0.01 -0.01 -0.02 0.01 0.00 -0.04 0.01 -0.01 -0.05 10 1 0.00 -0.06 0.09 0.00 -0.20 0.33 -0.01 -0.21 0.33 11 1 0.04 0.10 0.09 -0.15 0.25 0.25 -0.13 0.27 0.26 12 6 -0.03 -0.07 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 13 1 0.05 0.53 -0.34 0.01 0.02 -0.03 0.00 0.02 -0.03 14 1 0.33 0.41 0.38 0.00 0.04 0.03 0.00 0.04 0.04 15 6 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.02 0.01 16 1 -0.04 0.00 -0.08 -0.22 -0.10 0.06 0.20 0.08 0.01 17 1 -0.14 0.05 0.07 0.16 0.09 -0.12 0.05 -0.09 0.00 18 1 0.03 0.03 0.12 -0.01 -0.27 -0.20 -0.04 0.18 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 21 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1508.9291 1519.7197 3040.4588 Red. masses -- 1.0840 1.0753 1.0369 Frc consts -- 1.4542 1.4631 5.6477 IR Inten -- 1.1473 12.6188 14.1625 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.20 -0.16 0.34 -0.18 -0.15 -0.03 -0.31 0.33 2 6 0.00 -0.02 0.02 -0.02 0.01 0.00 -0.04 -0.01 -0.03 3 1 0.32 0.19 -0.22 -0.02 0.11 -0.26 -0.16 0.43 0.17 4 1 -0.01 0.39 0.09 0.09 -0.12 0.29 0.60 0.05 -0.20 5 6 -0.05 -0.04 0.01 -0.05 0.02 0.02 0.00 0.00 0.00 6 6 0.02 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 7 1 -0.09 -0.07 0.06 0.01 0.04 -0.08 0.02 -0.06 -0.03 8 1 0.00 0.06 0.04 -0.03 -0.08 -0.07 0.00 0.07 -0.08 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.03 -0.03 0.00 0.00 0.01 0.00 0.01 0.00 11 1 0.03 -0.03 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.03 -0.02 0.01 0.02 0.01 0.01 -0.01 16 1 0.42 0.16 0.03 0.12 -0.02 0.30 0.08 -0.17 -0.06 17 1 -0.12 -0.26 0.15 0.47 -0.17 -0.22 0.08 0.06 0.12 18 1 -0.02 0.43 0.19 -0.13 -0.04 -0.43 -0.25 -0.03 0.06 19 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.12 -0.03 0.01 -0.11 -0.03 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 -- 3043.8984 3048.8339 3072.2596 Red. masses -- 1.0484 1.0515 1.0598 Frc consts -- 5.7232 5.7586 5.8939 IR Inten -- 30.5263 11.6034 11.3325 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.07 0.08 -0.01 -0.11 0.12 0.00 0.01 -0.01 2 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.03 0.09 0.03 -0.05 0.15 0.06 0.00 -0.01 0.00 4 1 0.11 0.01 -0.04 0.23 0.02 -0.07 0.01 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 0.04 0.01 0.01 -0.05 0.00 0.00 -0.01 7 1 0.11 -0.29 -0.12 -0.11 0.31 0.13 -0.02 0.05 0.02 8 1 -0.02 0.38 -0.41 0.02 -0.42 0.46 0.00 -0.09 0.10 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.06 10 1 -0.02 0.05 0.02 0.02 -0.04 -0.02 -0.26 0.57 0.30 11 1 0.01 -0.07 0.07 -0.01 0.05 -0.05 0.09 -0.47 0.46 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 13 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.13 -0.07 -0.16 14 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.06 0.07 15 6 -0.02 -0.03 0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 16 1 -0.15 0.34 0.11 -0.13 0.28 0.09 0.01 -0.02 -0.01 17 1 -0.16 -0.11 -0.25 -0.14 -0.09 -0.21 -0.01 -0.01 -0.02 18 1 0.49 0.07 -0.13 0.41 0.06 -0.11 -0.03 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 52 53 54 A A A Frequencies -- 3079.6491 3094.9433 3111.1156 Red. masses -- 1.0590 1.0994 1.1006 Frc consts -- 5.9175 6.2046 6.2765 IR Inten -- 22.6405 3.5617 3.9152 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.18 -0.19 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.02 0.04 3 1 0.00 0.01 0.00 0.02 -0.06 -0.02 0.13 -0.42 -0.16 4 1 0.00 0.00 0.00 0.04 0.01 -0.01 0.51 0.05 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 7 1 0.02 -0.06 -0.02 -0.26 0.69 0.32 0.01 -0.03 -0.01 8 1 0.00 -0.01 0.02 -0.01 0.29 -0.33 0.00 0.00 0.00 9 6 0.00 -0.01 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 10 1 0.02 -0.04 -0.02 0.10 -0.20 -0.11 0.02 -0.04 -0.02 11 1 -0.03 0.18 -0.18 0.02 -0.16 0.17 0.00 -0.01 0.01 12 6 0.03 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.40 -0.21 -0.46 -0.06 -0.03 -0.07 0.00 0.00 0.00 14 1 0.05 -0.47 0.54 0.01 -0.04 0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 16 1 0.00 0.01 0.00 0.02 -0.04 -0.01 -0.16 0.39 0.12 17 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.08 -0.07 -0.15 18 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.41 -0.07 0.11 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 -- 3117.0597 3122.5892 3133.0611 Red. masses -- 1.1001 1.1028 1.1028 Frc consts -- 6.2977 6.3352 6.3780 IR Inten -- 50.5746 18.4343 24.7880 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.17 -0.17 -0.01 -0.12 0.13 -0.04 -0.51 0.57 2 6 -0.04 0.01 0.04 0.01 0.01 -0.01 0.00 0.09 -0.03 3 1 0.10 -0.33 -0.12 0.00 0.00 0.00 0.18 -0.52 -0.22 4 1 0.43 0.04 -0.13 -0.11 -0.01 0.03 -0.09 0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 7 1 -0.01 0.03 0.01 -0.09 0.25 0.12 0.03 -0.08 -0.04 8 1 0.00 0.03 -0.03 -0.01 0.12 -0.14 0.00 -0.05 0.05 9 6 0.01 -0.02 0.00 0.02 -0.07 0.01 0.00 0.01 0.00 10 1 -0.08 0.16 0.09 -0.23 0.50 0.28 0.03 -0.06 -0.04 11 1 -0.02 0.13 -0.13 -0.07 0.38 -0.40 0.01 -0.05 0.05 12 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 13 1 0.04 0.02 0.05 0.14 0.08 0.16 -0.04 -0.02 -0.05 14 1 0.00 -0.01 0.01 0.01 -0.04 0.05 0.00 0.03 -0.03 15 6 -0.06 0.02 0.00 0.02 -0.01 -0.01 -0.01 0.00 -0.01 16 1 0.17 -0.40 -0.13 -0.08 0.19 0.06 -0.01 0.01 0.00 17 1 0.11 0.09 0.20 0.01 0.00 0.00 0.06 0.04 0.09 18 1 0.47 0.08 -0.13 -0.14 -0.02 0.03 0.05 0.01 -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 -0.01 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 -- 3140.9105 3142.7726 3890.1837 Red. masses -- 1.1042 1.1071 1.0663 Frc consts -- 6.4182 6.4425 9.5072 IR Inten -- 9.9173 25.4043 21.0558 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.08 0.03 -0.01 0.02 0.01 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 0.04 0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 0.00 0.02 -0.02 0.00 -0.02 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.04 -0.08 -0.05 0.00 0.00 0.00 11 1 0.00 0.02 -0.02 0.03 -0.16 0.17 0.00 0.00 0.00 12 6 0.02 -0.01 0.05 -0.03 0.02 -0.07 0.00 0.00 0.00 13 1 -0.24 -0.13 -0.27 0.35 0.19 0.40 0.00 0.00 0.00 14 1 -0.02 0.24 -0.27 0.03 -0.38 0.43 0.00 0.00 0.00 15 6 -0.02 -0.05 -0.05 -0.02 -0.03 -0.03 0.00 0.00 0.00 16 1 -0.17 0.38 0.11 -0.10 0.22 0.07 0.00 0.00 0.00 17 1 0.35 0.23 0.56 0.23 0.15 0.36 0.00 0.00 0.00 18 1 0.10 0.00 -0.04 0.07 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.06 -0.34 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 -- 584.205052438.525592519.82794 X 0.99951 0.03047 0.00687 Y -0.03022 0.99900 -0.03293 Z -0.00786 0.03271 0.99943 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14826 0.03552 0.03437 Rotational constants (GHZ): 3.08923 0.74010 0.71622 Zero-point vibrational energy 501049.0 (Joules/Mol) 119.75358 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.72 80.02 149.24 195.51 294.47 (Kelvin) 334.55 359.93 377.85 395.06 505.53 517.30 588.56 632.46 688.24 775.10 824.58 1093.91 1134.71 1250.81 1294.25 1347.70 1383.99 1390.88 1462.12 1474.67 1573.08 1587.13 1675.41 1713.51 1746.88 1786.35 1833.30 1871.08 1930.69 1946.58 1989.20 2011.70 2028.06 2046.51 2059.22 2128.32 2142.62 2146.73 2148.80 2153.58 2171.01 2186.54 4374.54 4379.49 4386.59 4420.29 4430.92 4452.93 4476.20 4484.75 4492.70 4507.77 4519.06 4521.74 5597.10 Zero-point correction= 0.190839 (Hartree/Particle) Thermal correction to Energy= 0.201841 Thermal correction to Enthalpy= 0.202785 Thermal correction to Gibbs Free Energy= 0.153163 Sum of electronic and zero-point Energies= -461.856065 Sum of electronic and thermal Energies= -461.845064 Sum of electronic and thermal Enthalpies= -461.844120 Sum of electronic and thermal Free Energies= -461.893741 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.657 39.562 104.437 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.664 Vibrational 124.880 33.600 32.826 Vibration 1 0.594 1.982 5.433 Vibration 2 0.596 1.975 4.607 Vibration 3 0.605 1.946 3.383 Vibration 4 0.614 1.918 2.861 Vibration 5 0.640 1.833 2.091 Vibration 6 0.653 1.791 1.859 Vibration 7 0.663 1.762 1.729 Vibration 8 0.670 1.741 1.644 Vibration 9 0.677 1.720 1.567 Vibration 10 0.728 1.572 1.160 Vibration 11 0.734 1.556 1.124 Vibration 12 0.773 1.451 0.930 Vibration 13 0.800 1.384 0.828 Vibration 14 0.835 1.298 0.715 Vibration 15 0.894 1.164 0.568 Vibration 16 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.354689D-70 -70.450153 -162.217471 Total V=0 0.213663D+18 17.329728 39.903174 Vib (Bot) 0.433294D-84 -84.363217 -194.253486 Vib (Bot) 1 0.564765D+01 0.751867 1.731239 Vib (Bot) 2 0.371500D+01 0.569959 1.312378 Vib (Bot) 3 0.197715D+01 0.296039 0.681654 Vib (Bot) 4 0.149799D+01 0.175509 0.404125 Vib (Bot) 5 0.972490D+00 -0.012115 -0.027895 Vib (Bot) 6 0.846104D+00 -0.072576 -0.167113 Vib (Bot) 7 0.780122D+00 -0.107837 -0.248305 Vib (Bot) 8 0.738637D+00 -0.131569 -0.302949 Vib (Bot) 9 0.702193D+00 -0.153544 -0.353547 Vib (Bot) 10 0.524629D+00 -0.280148 -0.645065 Vib (Bot) 11 0.509949D+00 -0.292473 -0.673444 Vib (Bot) 12 0.432804D+00 -0.363709 -0.837471 Vib (Bot) 13 0.393390D+00 -0.405177 -0.932954 Vib (Bot) 14 0.350123D+00 -0.455779 -1.049470 Vib (Bot) 15 0.294449D+00 -0.530990 -1.222649 Vib (Bot) 16 0.267716D+00 -0.572326 -1.317830 Vib (V=0) 0.261014D+04 3.416664 7.867160 Vib (V=0) 1 0.616974D+01 0.790267 1.819656 Vib (V=0) 2 0.424849D+01 0.628235 1.446565 Vib (V=0) 3 0.253939D+01 0.404729 0.931923 Vib (V=0) 4 0.207923D+01 0.317903 0.731999 Vib (V=0) 5 0.159350D+01 0.202351 0.465931 Vib (V=0) 6 0.148280D+01 0.171082 0.393931 Vib (V=0) 7 0.142660D+01 0.154303 0.355295 Vib (V=0) 8 0.139196D+01 0.143625 0.330709 Vib (V=0) 9 0.136202D+01 0.134183 0.308967 Vib (V=0) 10 0.122473D+01 0.088041 0.202721 Vib (V=0) 11 0.121418D+01 0.084282 0.194066 Vib (V=0) 12 0.116130D+01 0.064945 0.149541 Vib (V=0) 13 0.113620D+01 0.055456 0.127693 Vib (V=0) 14 0.111040D+01 0.045479 0.104719 Vib (V=0) 15 0.108026D+01 0.033528 0.077201 Vib (V=0) 16 0.106716D+01 0.028230 0.065002 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.678232D+06 5.831378 13.427244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003363 0.000004459 -0.000008971 2 6 0.000007553 -0.000006026 -0.000002223 3 1 0.000002942 -0.000004538 0.000000601 4 1 -0.000007015 0.000000703 0.000006436 5 6 -0.000033584 0.000057126 0.000014697 6 6 0.000011405 -0.000001859 -0.000008993 7 1 0.000000778 -0.000005564 0.000000610 8 1 -0.000005149 0.000003584 -0.000002547 9 6 -0.000018042 0.000001672 0.000012854 10 1 0.000000517 0.000007241 0.000003048 11 1 0.000003234 -0.000004282 -0.000001777 12 6 0.000012824 -0.000024619 -0.000024933 13 1 0.000001908 0.000007236 0.000013311 14 1 -0.000002011 0.000001977 -0.000001682 15 6 -0.000003332 -0.000024384 -0.000000660 16 1 0.000005070 -0.000003310 -0.000002165 17 1 0.000007395 0.000009170 0.000006286 18 1 -0.000002992 0.000003213 -0.000002124 19 8 0.000049031 -0.000033630 0.000001637 20 1 -0.000022538 -0.000001591 -0.000011460 21 8 -0.000017300 0.000051339 -0.000019681 22 8 0.000012672 -0.000037918 0.000027736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057126 RMS 0.000016593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048507 RMS 0.000008093 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 --- 0.00158 0.00194 0.00242 0.00313 0.00349 Eigenvalues --- 0.00422 0.00435 0.03335 0.03716 0.03836 Eigenvalues --- 0.03909 0.04320 0.04431 0.04488 0.04552 Eigenvalues --- 0.04576 0.04611 0.05765 0.06611 0.06959 Eigenvalues --- 0.07269 0.07663 0.09309 0.10214 0.12125 Eigenvalues --- 0.12216 0.12475 0.12761 0.12823 0.13851 Eigenvalues --- 0.14339 0.14497 0.16415 0.18036 0.19036 Eigenvalues --- 0.19546 0.22371 0.23024 0.26014 0.27779 Eigenvalues --- 0.28197 0.29010 0.31029 0.32418 0.33169 Eigenvalues --- 0.33345 0.33563 0.33684 0.33869 0.34015 Eigenvalues --- 0.34053 0.34217 0.34427 0.34540 0.34792 Eigenvalues --- 0.34932 0.35241 0.37003 0.53690 0.54468 Angle between quadratic step and forces= 74.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065010 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000154 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 2.05924 -0.00001 0.00000 -0.00003 -0.00003 2.05921 R2 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R3 2.06384 -0.00001 0.00000 -0.00005 -0.00005 2.06379 R4 2.88500 0.00000 0.00000 0.00000 0.00000 2.88501 R5 2.89044 0.00000 0.00000 -0.00004 -0.00004 2.89040 R6 2.88628 -0.00001 0.00000 -0.00011 -0.00011 2.88618 R7 2.70141 0.00004 0.00000 0.00017 0.00017 2.70158 R8 2.06267 0.00000 0.00000 -0.00001 -0.00001 2.06266 R9 2.06618 0.00000 0.00000 -0.00001 -0.00001 2.06617 R10 2.87993 0.00000 0.00000 -0.00001 -0.00001 2.87991 R11 2.06175 -0.00001 0.00000 -0.00001 -0.00001 2.06174 R12 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R13 2.85798 -0.00001 0.00000 -0.00005 -0.00005 2.85793 R14 2.05797 -0.00001 0.00000 -0.00005 -0.00005 2.05793 R15 2.05948 0.00000 0.00000 -0.00001 -0.00001 2.05947 R16 2.74096 0.00002 0.00000 0.00011 0.00011 2.74106 R17 2.06084 -0.00001 0.00000 -0.00002 -0.00002 2.06082 R18 2.05711 -0.00001 0.00000 -0.00003 -0.00003 2.05709 R19 2.06383 0.00000 0.00000 0.00001 0.00001 2.06384 R20 1.81027 -0.00002 0.00000 -0.00004 -0.00004 1.81023 R21 2.45899 -0.00005 0.00000 -0.00010 -0.00010 2.45888 A1 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A2 1.89123 0.00000 0.00000 -0.00003 -0.00003 1.89121 A3 1.92544 -0.00001 0.00000 -0.00013 -0.00013 1.92531 A4 1.88235 0.00000 0.00000 0.00006 0.00006 1.88241 A5 1.93738 0.00000 0.00000 0.00007 0.00007 1.93745 A6 1.92891 0.00001 0.00000 0.00004 0.00004 1.92895 A7 1.91128 0.00000 0.00000 -0.00001 -0.00001 1.91127 A8 1.92368 0.00001 0.00000 0.00007 0.00007 1.92375 A9 1.91233 -0.00001 0.00000 -0.00016 -0.00016 1.91217 A10 1.95639 0.00000 0.00000 0.00009 0.00009 1.95648 A11 1.84144 0.00000 0.00000 -0.00001 -0.00001 1.84144 A12 1.91685 0.00000 0.00000 0.00001 0.00001 1.91686 A13 1.89288 0.00000 0.00000 -0.00001 -0.00001 1.89287 A14 1.87425 0.00000 0.00000 -0.00001 -0.00001 1.87425 A15 2.00248 0.00001 0.00000 0.00010 0.00010 2.00258 A16 1.86591 0.00000 0.00000 -0.00007 -0.00007 1.86583 A17 1.91799 0.00000 0.00000 0.00001 0.00001 1.91799 A18 1.90517 -0.00001 0.00000 -0.00004 -0.00004 1.90514 A19 1.91263 0.00000 0.00000 -0.00006 -0.00006 1.91257 A20 1.93968 0.00000 0.00000 0.00003 0.00003 1.93971 A21 1.97176 0.00000 0.00000 0.00000 0.00000 1.97177 A22 1.87180 0.00000 0.00000 -0.00004 -0.00004 1.87176 A23 1.87912 0.00000 0.00000 0.00005 0.00005 1.87917 A24 1.88518 0.00000 0.00000 0.00003 0.00003 1.88521 A25 1.95389 0.00001 0.00000 0.00009 0.00009 1.95399 A26 1.95581 0.00000 0.00000 0.00003 0.00003 1.95584 A27 1.95249 -0.00001 0.00000 -0.00010 -0.00010 1.95239 A28 1.91795 0.00000 0.00000 0.00003 0.00003 1.91798 A29 1.86955 0.00000 0.00000 -0.00009 -0.00009 1.86947 A30 1.80691 0.00000 0.00000 0.00002 0.00002 1.80692 A31 1.93679 0.00000 0.00000 -0.00004 -0.00004 1.93676 A32 1.93685 0.00001 0.00000 0.00014 0.00014 1.93699 A33 1.92419 0.00000 0.00000 0.00004 0.00004 1.92423 A34 1.89657 0.00000 0.00000 -0.00005 -0.00005 1.89652 A35 1.88211 0.00000 0.00000 -0.00011 -0.00011 1.88200 A36 1.88564 -0.00001 0.00000 0.00001 0.00001 1.88566 A37 1.89645 0.00001 0.00000 0.00003 0.00003 1.89648 A38 1.94820 -0.00001 0.00000 -0.00003 -0.00003 1.94818 D1 1.00155 0.00000 0.00000 0.00000 0.00000 1.00155 D2 -3.12164 0.00000 0.00000 0.00015 0.00015 -3.12149 D3 -1.01037 0.00000 0.00000 0.00010 0.00010 -1.01027 D4 -1.10264 0.00000 0.00000 0.00005 0.00005 -1.10259 D5 1.05736 0.00000 0.00000 0.00020 0.00020 1.05756 D6 -3.11456 0.00000 0.00000 0.00015 0.00015 -3.11441 D7 3.09274 0.00000 0.00000 -0.00010 -0.00010 3.09264 D8 -1.03045 0.00000 0.00000 0.00005 0.00005 -1.03039 D9 1.08081 0.00000 0.00000 0.00001 0.00001 1.08082 D10 1.01396 0.00000 0.00000 -0.00051 -0.00051 1.01345 D11 -0.99667 0.00000 0.00000 -0.00042 -0.00042 -0.99708 D12 -3.11768 0.00000 0.00000 -0.00043 -0.00043 -3.11811 D13 -1.12670 0.00000 0.00000 -0.00065 -0.00065 -1.12735 D14 -3.13732 0.00000 0.00000 -0.00056 -0.00056 -3.13788 D15 1.02485 0.00000 0.00000 -0.00057 -0.00057 1.02428 D16 3.07071 0.00000 0.00000 -0.00070 -0.00070 3.07001 D17 1.06008 0.00000 0.00000 -0.00061 -0.00061 1.05947 D18 -1.06093 0.00000 0.00000 -0.00063 -0.00063 -1.06156 D19 -1.13367 0.00000 0.00000 0.00013 0.00013 -1.13354 D20 3.03891 0.00000 0.00000 0.00012 0.00012 3.03903 D21 0.95040 0.00000 0.00000 -0.00001 -0.00001 0.95039 D22 0.99995 0.00000 0.00000 0.00023 0.00023 1.00017 D23 -1.11067 0.00000 0.00000 0.00021 0.00021 -1.11045 D24 3.08401 0.00000 0.00000 0.00008 0.00008 3.08409 D25 3.04096 0.00001 0.00000 0.00028 0.00028 3.04124 D26 0.93035 0.00000 0.00000 0.00027 0.00027 0.93062 D27 -1.15816 0.00000 0.00000 0.00014 0.00014 -1.15803 D28 -1.09415 -0.00001 0.00000 -0.00449 -0.00449 -1.09865 D29 3.13299 -0.00001 0.00000 -0.00440 -0.00440 3.12859 D30 1.02124 -0.00001 0.00000 -0.00450 -0.00450 1.01673 D31 0.91431 0.00000 0.00000 -0.00010 -0.00010 0.91420 D32 -1.15137 0.00000 0.00000 -0.00003 -0.00003 -1.15140 D33 3.00950 0.00000 0.00000 -0.00009 -0.00009 3.00941 D34 3.05235 0.00000 0.00000 -0.00003 -0.00003 3.05232 D35 0.98668 0.00000 0.00000 0.00004 0.00004 0.98671 D36 -1.13564 0.00000 0.00000 -0.00002 -0.00002 -1.13566 D37 -1.18974 0.00000 0.00000 -0.00014 -0.00014 -1.18988 D38 3.02777 0.00000 0.00000 -0.00007 -0.00007 3.02770 D39 0.90545 0.00000 0.00000 -0.00012 -0.00012 0.90533 D40 -3.10890 0.00000 0.00000 -0.00007 -0.00007 -3.10897 D41 -0.94481 0.00000 0.00000 0.00006 0.00006 -0.94475 D42 1.07561 0.00000 0.00000 0.00004 0.00004 1.07565 D43 -0.99461 0.00000 0.00000 -0.00011 -0.00011 -0.99472 D44 1.16949 0.00000 0.00000 0.00002 0.00002 1.16951 D45 -3.09328 0.00000 0.00000 0.00000 0.00000 -3.09328 D46 1.02151 0.00000 0.00000 -0.00012 -0.00012 1.02138 D47 -3.09758 0.00000 0.00000 0.00001 0.00001 -3.09757 D48 -1.07717 0.00000 0.00000 -0.00001 -0.00001 -1.07718 D49 1.22385 0.00000 0.00000 0.00050 0.00050 1.22435 D50 -0.92341 0.00000 0.00000 0.00050 0.00050 -0.92291 D51 -2.95008 0.00000 0.00000 0.00050 0.00050 -2.94958 Item Value Threshold Converged? 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SEVERN'S DESK Job cpu time: 6 days 12 hours 29 minutes 52.6 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 08:40:20 2018.