Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496745/Gau-42676.inp" -scrdir="/scratch/9496745/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 42691. 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-r036-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; ---- M036 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.30521 1.54412 -1.31847 6 -2.4452 1.21658 -0.28352 1 -2.0497 1.98561 0.38671 1 -3.51942 1.12268 -0.09963 6 -1.76241 -0.1341 -0.05289 6 -0.26719 -0.10676 -0.44815 1 -0.21723 0.13911 -1.5167 1 0.13219 -1.12447 -0.34262 6 0.63223 0.86031 0.33746 1 0.6014 0.64307 1.41169 1 0.28111 1.89227 0.21609 6 2.08337 0.83483 -0.11793 1 2.19179 0.95339 -1.20038 1 2.69493 1.58307 0.39449 6 -1.97024 -0.61595 1.39099 1 -1.54997 0.08435 2.12028 1 -1.49415 -1.59123 1.55161 1 -3.04001 -0.71963 1.59527 8 -2.43945 -1.0353 -0.95483 1 -2.06241 -1.92047 -0.85403 8 2.63953 -0.47636 0.2282 8 3.88909 -0.60352 -0.18588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.0941 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5309 estimate D2E/DX2 ! ! R5 R(5,6) 1.5468 estimate D2E/DX2 ! ! R6 R(5,15) 1.5363 estimate D2E/DX2 ! ! R7 R(5,19) 1.4436 estimate D2E/DX2 ! ! R8 R(6,7) 1.0976 estimate D2E/DX2 ! ! R9 R(6,8) 1.0984 estimate D2E/DX2 ! ! R10 R(6,9) 1.5367 estimate D2E/DX2 ! ! R11 R(9,10) 1.0964 estimate D2E/DX2 ! ! R12 R(9,11) 1.0968 estimate D2E/DX2 ! ! R13 R(9,12) 1.5211 estimate D2E/DX2 ! ! R14 R(12,13) 1.0943 estimate D2E/DX2 ! ! R15 R(12,14) 1.0938 estimate D2E/DX2 ! ! R16 R(12,21) 1.4657 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0971 estimate D2E/DX2 ! ! R19 R(15,18) 1.094 estimate D2E/DX2 ! ! R20 R(19,20) 0.9674 estimate D2E/DX2 ! ! R21 R(21,22) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8248 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0737 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4521 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2009 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.5079 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6889 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1495 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.976 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.3284 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1155 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.7411 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.1449 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2612 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.0926 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.504 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5317 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.2748 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.7336 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.0846 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.3753 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.252 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6093 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.4715 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.7406 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.8821 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.4372 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.8346 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.5051 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.0324 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8079 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.93 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9603 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7248 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.7265 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.1531 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2243 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8635 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.7518 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.6346 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.1103 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.6949 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.5047 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.7504 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 177.1658 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.6549 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -60.09 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 57.3253 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -60.4761 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -174.9942 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 62.2899 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 173.8893 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 59.3712 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -63.3447 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 53.7773 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -60.7408 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 176.5433 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.5063 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 179.1154 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.5696 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.7677 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.6107 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.1565 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -174.941 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.6806 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -54.8652 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -179.3157 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 61.3255 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -60.645 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 58.0713 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -59.9631 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -179.5677 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 179.7833 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 61.749 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -57.8557 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -64.3103 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 177.6554 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 58.0507 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 50.9709 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 175.4682 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -67.0483 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 174.7744 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -60.7282 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 56.7553 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -70.6947 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 53.8027 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 171.2861 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 177.3413 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 55.6216 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -61.5933 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 -2.305213 1.544116 -1.318469 2 6 0 -2.445197 1.216583 -0.283520 3 1 0 -2.049701 1.985606 0.386705 4 1 0 -3.519422 1.122676 -0.099631 5 6 0 -1.762412 -0.134098 -0.052885 6 6 0 -0.267193 -0.106756 -0.448154 7 1 0 -0.217233 0.139109 -1.516703 8 1 0 0.132187 -1.124468 -0.342618 9 6 0 0.632231 0.860312 0.337463 10 1 0 0.601395 0.643072 1.411688 11 1 0 0.281105 1.892266 0.216092 12 6 0 2.083368 0.834833 -0.117929 13 1 0 2.191788 0.953388 -1.200381 14 1 0 2.694927 1.583072 0.394493 15 6 0 -1.970236 -0.615946 1.390986 16 1 0 -1.549970 0.084346 2.120282 17 1 0 -1.494150 -1.591225 1.551612 18 1 0 -3.040008 -0.719633 1.595273 19 8 0 -2.439448 -1.035305 -0.954834 20 1 0 -2.062405 -1.920470 -0.854029 21 8 0 2.639525 -0.476358 0.228199 22 8 0 3.889089 -0.603515 -0.185875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094529 0.000000 3 H 1.779837 1.094082 0.000000 4 H 1.771294 1.093889 1.772357 0.000000 5 C 2.170884 1.530924 2.183786 2.160729 0.000000 6 C 2.763395 2.553827 2.872682 3.494276 1.546824 7 H 2.524481 2.765052 3.223422 3.725580 2.145922 8 H 3.743600 3.482373 3.868476 4.294525 2.157379 9 C 3.440680 3.159606 2.908861 4.182835 2.622125 10 H 4.088277 3.533322 3.143453 4.415341 2.887309 11 H 3.027396 2.852873 2.338905 3.890496 2.890409 12 C 4.604782 4.547643 4.319860 5.610209 3.966495 13 H 4.537171 4.734082 4.644841 5.818782 4.258529 14 H 5.285561 5.197585 4.761679 6.250940 4.797571 15 C 3.481268 2.527394 2.789797 2.764909 1.536272 16 H 3.811342 2.803864 2.621032 3.144024 2.194426 17 H 4.327303 3.486544 3.802547 3.767438 2.183940 18 H 3.762230 2.762715 3.124046 2.548851 2.165993 19 O 2.608383 2.349829 3.328293 2.560195 1.443629 20 H 3.504000 3.211403 4.098416 3.457275 1.980644 21 O 5.561019 5.383521 5.298607 6.371578 4.424161 22 O 6.653155 6.591318 6.503893 7.607444 5.672522 6 7 8 9 10 6 C 0.000000 7 H 1.097608 0.000000 8 H 1.098353 1.759885 0.000000 9 C 1.536678 2.163251 2.156828 0.000000 10 H 2.185337 3.082143 2.534155 1.096405 0.000000 11 H 2.176682 2.514852 3.071647 1.096791 1.758557 12 C 2.553581 2.780893 2.774248 1.521128 2.138398 13 H 2.781427 2.562517 3.048803 2.192224 3.073849 14 H 3.512795 3.770726 3.800229 2.186401 2.510212 15 C 2.557746 3.478187 2.772032 3.172079 2.863362 16 H 2.877308 3.873867 3.218192 2.922767 2.332949 17 H 2.776353 3.746883 2.539870 3.464922 3.066426 18 H 3.498530 4.288344 3.739269 4.190901 3.892362 19 O 2.416117 2.575497 2.645008 3.833876 4.202868 20 H 2.584004 2.843530 2.389852 4.051353 4.336018 21 O 3.007170 3.403608 2.651909 2.414095 2.609165 22 O 4.194072 4.380008 3.796087 3.608850 3.862010 11 12 13 14 15 11 H 0.000000 12 C 2.116102 0.000000 13 H 2.557068 1.094309 0.000000 14 H 2.440075 1.093820 1.786973 0.000000 15 C 3.569319 4.562158 5.147857 5.252849 0.000000 16 H 3.201148 4.332893 5.077676 4.821170 1.094945 17 H 4.131568 4.633763 5.256868 5.381770 1.097100 18 H 4.444541 5.621424 6.163308 6.295538 1.094028 19 O 4.164511 4.965248 5.046141 5.919323 2.428764 20 H 4.601538 5.031995 5.145598 6.038694 2.598147 21 O 3.342555 1.465721 2.070141 2.066876 4.756202 22 O 4.405457 2.309565 2.516744 2.558127 6.067811 16 17 18 19 20 16 H 0.000000 17 H 1.770322 0.000000 18 H 1.772634 1.775178 0.000000 19 O 3.391331 2.735856 2.638819 0.000000 20 H 3.623314 2.493677 2.897723 0.967388 0.000000 21 O 4.631008 4.481252 5.846808 5.244803 5.036350 22 O 5.947678 5.742273 7.155303 6.389689 6.131972 21 22 21 O 0.000000 22 O 1.322511 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 -2.305213 1.544116 -1.318469 2 6 0 -2.445197 1.216583 -0.283520 3 1 0 -2.049701 1.985606 0.386705 4 1 0 -3.519422 1.122676 -0.099631 5 6 0 -1.762412 -0.134098 -0.052885 6 6 0 -0.267193 -0.106756 -0.448154 7 1 0 -0.217233 0.139109 -1.516703 8 1 0 0.132187 -1.124468 -0.342618 9 6 0 0.632231 0.860312 0.337463 10 1 0 0.601395 0.643072 1.411688 11 1 0 0.281105 1.892266 0.216092 12 6 0 2.083368 0.834833 -0.117929 13 1 0 2.191788 0.953388 -1.200381 14 1 0 2.694927 1.583072 0.394493 15 6 0 -1.970236 -0.615946 1.390986 16 1 0 -1.549970 0.084346 2.120282 17 1 0 -1.494150 -1.591225 1.551612 18 1 0 -3.040008 -0.719633 1.595273 19 8 0 -2.439448 -1.035305 -0.954834 20 1 0 -2.062405 -1.920470 -0.854029 21 8 0 2.639525 -0.476358 0.228199 22 8 0 3.889089 -0.603515 -0.185875 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3285071 0.6509881 0.6286513 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 477.8650366233 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 = 477.8505708220 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-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) = -462.043854584 A.U. after 19 cycles NFock= 19 Conv=0.47D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.37515 -19.32662 -19.25373 -10.35874 -10.35617 Alpha occ. eigenvalues -- -10.31004 -10.29576 -10.28325 -10.27970 -1.29484 Alpha occ. eigenvalues -- -1.12516 -0.99218 -0.91111 -0.86097 -0.79698 Alpha occ. eigenvalues -- -0.78916 -0.71932 -0.66466 -0.61973 -0.61720 Alpha occ. eigenvalues -- -0.59239 -0.56847 -0.55459 -0.54734 -0.52507 Alpha occ. eigenvalues -- -0.51004 -0.48320 -0.47900 -0.46951 -0.46720 Alpha occ. eigenvalues -- -0.44606 -0.43741 -0.43121 -0.40721 -0.37367 Alpha occ. eigenvalues -- -0.37124 -0.36298 Alpha virt. eigenvalues -- 0.02673 0.03302 0.03689 0.03974 0.05133 Alpha virt. eigenvalues -- 0.05370 0.05608 0.05781 0.06268 0.07738 Alpha virt. eigenvalues -- 0.07916 0.08139 0.08532 0.09856 0.10560 Alpha virt. eigenvalues -- 0.11146 0.11278 0.11677 0.11851 0.12142 Alpha virt. eigenvalues -- 0.12826 0.13292 0.13395 0.13872 0.14121 Alpha virt. eigenvalues -- 0.14699 0.14776 0.14981 0.15650 0.16329 Alpha virt. eigenvalues -- 0.16892 0.17323 0.18013 0.18401 0.18999 Alpha virt. eigenvalues -- 0.19110 0.19762 0.20157 0.21034 0.21193 Alpha virt. eigenvalues -- 0.21662 0.21971 0.22482 0.22994 0.23544 Alpha virt. eigenvalues -- 0.24365 0.24522 0.24741 0.25138 0.26104 Alpha virt. eigenvalues -- 0.26769 0.27303 0.27672 0.27880 0.28321 Alpha virt. eigenvalues -- 0.28686 0.29536 0.29628 0.30021 0.30243 Alpha virt. eigenvalues -- 0.31055 0.31242 0.32035 0.32400 0.32867 Alpha virt. eigenvalues -- 0.33578 0.34029 0.34534 0.34582 0.35254 Alpha virt. eigenvalues -- 0.35657 0.36075 0.36557 0.37201 0.37315 Alpha virt. eigenvalues -- 0.37632 0.37963 0.38271 0.39035 0.39251 Alpha virt. eigenvalues -- 0.39627 0.40619 0.40994 0.41107 0.41679 Alpha virt. eigenvalues -- 0.42056 0.42442 0.43067 0.43171 0.43592 Alpha virt. eigenvalues -- 0.43870 0.44903 0.45469 0.45766 0.46470 Alpha virt. eigenvalues -- 0.46569 0.46996 0.47389 0.47921 0.48416 Alpha virt. eigenvalues -- 0.49121 0.49427 0.49952 0.51025 0.51192 Alpha virt. eigenvalues -- 0.51696 0.51858 0.52249 0.52889 0.53012 Alpha virt. eigenvalues -- 0.53238 0.53944 0.54522 0.54890 0.56338 Alpha virt. eigenvalues -- 0.56576 0.56717 0.57318 0.58513 0.59096 Alpha virt. eigenvalues -- 0.59292 0.59735 0.60567 0.60769 0.61741 Alpha virt. eigenvalues -- 0.61850 0.62147 0.62536 0.63168 0.63618 Alpha virt. eigenvalues -- 0.64963 0.65897 0.66414 0.67465 0.67584 Alpha virt. eigenvalues -- 0.68747 0.69563 0.70426 0.70903 0.71145 Alpha virt. eigenvalues -- 0.71666 0.71961 0.73118 0.73451 0.74292 Alpha virt. eigenvalues -- 0.74687 0.75362 0.76295 0.76575 0.77263 Alpha virt. eigenvalues -- 0.78069 0.78639 0.79327 0.80726 0.80905 Alpha virt. eigenvalues -- 0.81233 0.81504 0.82284 0.82368 0.83385 Alpha virt. eigenvalues -- 0.83724 0.84209 0.84878 0.85258 0.85866 Alpha virt. eigenvalues -- 0.86348 0.87125 0.87507 0.87936 0.88354 Alpha virt. eigenvalues -- 0.89186 0.89839 0.90268 0.90622 0.91255 Alpha virt. eigenvalues -- 0.91930 0.92349 0.93269 0.93388 0.94054 Alpha virt. eigenvalues -- 0.95048 0.95778 0.95819 0.96533 0.97195 Alpha virt. eigenvalues -- 0.98532 0.98962 0.99622 0.99904 1.00849 Alpha virt. eigenvalues -- 1.01527 1.01708 1.02176 1.02997 1.03704 Alpha virt. eigenvalues -- 1.04391 1.04831 1.05249 1.06007 1.06271 Alpha virt. eigenvalues -- 1.06935 1.07521 1.08056 1.08972 1.09166 Alpha virt. eigenvalues -- 1.09843 1.10555 1.10963 1.11769 1.12937 Alpha virt. eigenvalues -- 1.13589 1.13845 1.14211 1.15190 1.16100 Alpha virt. eigenvalues -- 1.16508 1.17153 1.17604 1.18007 1.18792 Alpha virt. eigenvalues -- 1.20069 1.20718 1.21608 1.22633 1.22742 Alpha virt. eigenvalues -- 1.23185 1.24531 1.25095 1.25822 1.25928 Alpha virt. eigenvalues -- 1.26950 1.27899 1.28358 1.29335 1.29951 Alpha virt. eigenvalues -- 1.31283 1.32310 1.33014 1.34166 1.34550 Alpha virt. eigenvalues -- 1.35236 1.35671 1.36102 1.36362 1.38290 Alpha virt. eigenvalues -- 1.38769 1.39712 1.40554 1.41106 1.41366 Alpha virt. eigenvalues -- 1.42222 1.42796 1.43666 1.44369 1.44852 Alpha virt. eigenvalues -- 1.45277 1.46653 1.47006 1.47976 1.48507 Alpha virt. eigenvalues -- 1.49333 1.50572 1.51230 1.51994 1.52452 Alpha virt. eigenvalues -- 1.53083 1.53774 1.54557 1.55105 1.55758 Alpha virt. eigenvalues -- 1.56297 1.57080 1.58076 1.58665 1.59768 Alpha virt. eigenvalues -- 1.60192 1.60341 1.61413 1.62398 1.62692 Alpha virt. eigenvalues -- 1.62813 1.63351 1.63953 1.65065 1.65361 Alpha virt. eigenvalues -- 1.65811 1.66730 1.67706 1.67917 1.68571 Alpha virt. eigenvalues -- 1.69839 1.70033 1.70531 1.71858 1.72507 Alpha virt. eigenvalues -- 1.72880 1.74076 1.74442 1.75357 1.76136 Alpha virt. eigenvalues -- 1.77179 1.77531 1.79056 1.79503 1.79885 Alpha virt. eigenvalues -- 1.80310 1.81113 1.81445 1.82676 1.83216 Alpha virt. eigenvalues -- 1.83565 1.83943 1.84873 1.86074 1.87799 Alpha virt. eigenvalues -- 1.89262 1.90038 1.90669 1.91561 1.92036 Alpha virt. eigenvalues -- 1.92720 1.93903 1.95282 1.95771 1.96010 Alpha virt. eigenvalues -- 1.97042 1.98624 1.99093 1.99898 2.00569 Alpha virt. eigenvalues -- 2.01601 2.01755 2.02632 2.03635 2.05084 Alpha virt. eigenvalues -- 2.05405 2.05786 2.07479 2.07630 2.09378 Alpha virt. eigenvalues -- 2.10264 2.10471 2.11809 2.13153 2.13557 Alpha virt. eigenvalues -- 2.14786 2.15055 2.16134 2.16646 2.17504 Alpha virt. eigenvalues -- 2.18460 2.19141 2.20335 2.20612 2.21759 Alpha virt. eigenvalues -- 2.22736 2.23276 2.24354 2.25550 2.25905 Alpha virt. eigenvalues -- 2.29215 2.30011 2.31435 2.32037 2.33083 Alpha virt. eigenvalues -- 2.34365 2.34908 2.35647 2.36912 2.37321 Alpha virt. eigenvalues -- 2.38095 2.40193 2.41728 2.43034 2.44502 Alpha virt. eigenvalues -- 2.45578 2.46678 2.46944 2.47738 2.50944 Alpha virt. eigenvalues -- 2.51822 2.54146 2.56168 2.58376 2.59229 Alpha virt. eigenvalues -- 2.60207 2.62274 2.63728 2.64933 2.66417 Alpha virt. eigenvalues -- 2.68441 2.71004 2.73582 2.75394 2.75770 Alpha virt. eigenvalues -- 2.77907 2.79956 2.80678 2.81966 2.85358 Alpha virt. eigenvalues -- 2.86823 2.89725 2.92293 2.93967 2.95479 Alpha virt. eigenvalues -- 2.99042 3.00099 3.01723 3.03387 3.05224 Alpha virt. eigenvalues -- 3.07352 3.08161 3.11524 3.18027 3.19265 Alpha virt. eigenvalues -- 3.21515 3.22628 3.23702 3.25934 3.27504 Alpha virt. eigenvalues -- 3.29368 3.30910 3.31818 3.32244 3.33751 Alpha virt. eigenvalues -- 3.35932 3.37163 3.38316 3.39696 3.40797 Alpha virt. eigenvalues -- 3.41223 3.44298 3.44803 3.46423 3.47086 Alpha virt. eigenvalues -- 3.48979 3.49493 3.50724 3.51785 3.52595 Alpha virt. eigenvalues -- 3.53042 3.54889 3.56076 3.56925 3.58566 Alpha virt. eigenvalues -- 3.59935 3.60716 3.61310 3.62609 3.63019 Alpha virt. eigenvalues -- 3.63223 3.65525 3.66615 3.67479 3.68163 Alpha virt. eigenvalues -- 3.70373 3.70468 3.71445 3.72028 3.73522 Alpha virt. eigenvalues -- 3.74461 3.75239 3.75956 3.76729 3.78868 Alpha virt. eigenvalues -- 3.80086 3.80614 3.81595 3.82382 3.83576 Alpha virt. eigenvalues -- 3.83949 3.85272 3.87468 3.88373 3.88826 Alpha virt. eigenvalues -- 3.89686 3.90661 3.91897 3.92676 3.94083 Alpha virt. eigenvalues -- 3.94856 3.96485 3.98338 3.99607 4.00589 Alpha virt. eigenvalues -- 4.02012 4.02792 4.04909 4.05782 4.06556 Alpha virt. eigenvalues -- 4.07614 4.08321 4.09344 4.10694 4.12248 Alpha virt. eigenvalues -- 4.13721 4.15397 4.16050 4.16278 4.18763 Alpha virt. eigenvalues -- 4.20345 4.21399 4.21846 4.23210 4.24013 Alpha virt. eigenvalues -- 4.25431 4.26073 4.26992 4.29161 4.30441 Alpha virt. eigenvalues -- 4.32600 4.33525 4.35979 4.36984 4.37834 Alpha virt. eigenvalues -- 4.40180 4.42905 4.43289 4.44321 4.45477 Alpha virt. eigenvalues -- 4.47916 4.48726 4.50340 4.50785 4.52911 Alpha virt. eigenvalues -- 4.53471 4.53770 4.56508 4.57896 4.58160 Alpha virt. eigenvalues -- 4.59848 4.60795 4.62116 4.63330 4.63963 Alpha virt. eigenvalues -- 4.65523 4.66348 4.66617 4.68015 4.69289 Alpha virt. eigenvalues -- 4.70805 4.72112 4.74083 4.76613 4.77495 Alpha virt. eigenvalues -- 4.80138 4.82148 4.83569 4.83748 4.85539 Alpha virt. eigenvalues -- 4.87302 4.88381 4.89437 4.90469 4.91025 Alpha virt. eigenvalues -- 4.94887 4.96261 4.97252 4.98419 5.00121 Alpha virt. eigenvalues -- 5.02488 5.04121 5.05027 5.07058 5.09017 Alpha virt. eigenvalues -- 5.09283 5.09687 5.12897 5.13531 5.14719 Alpha virt. eigenvalues -- 5.15487 5.17025 5.18323 5.19927 5.21735 Alpha virt. eigenvalues -- 5.22919 5.24209 5.26380 5.28400 5.29452 Alpha virt. eigenvalues -- 5.30010 5.31012 5.33426 5.34224 5.35399 Alpha virt. eigenvalues -- 5.37398 5.38686 5.39698 5.40878 5.42601 Alpha virt. eigenvalues -- 5.43111 5.45603 5.46923 5.50271 5.51370 Alpha virt. eigenvalues -- 5.52748 5.56764 5.59103 5.60041 5.61155 Alpha virt. eigenvalues -- 5.62622 5.67052 5.67326 5.70895 5.75587 Alpha virt. eigenvalues -- 5.79896 5.82420 5.82712 5.85879 5.88664 Alpha virt. eigenvalues -- 5.89450 5.90359 5.92896 5.93899 5.95226 Alpha virt. eigenvalues -- 5.96115 5.98580 6.01370 6.05341 6.09440 Alpha virt. eigenvalues -- 6.11890 6.14661 6.16821 6.18708 6.19122 Alpha virt. eigenvalues -- 6.22612 6.32001 6.36422 6.40350 6.45146 Alpha virt. eigenvalues -- 6.46675 6.50108 6.56476 6.58842 6.60779 Alpha virt. eigenvalues -- 6.62337 6.63131 6.64289 6.65431 6.67261 Alpha virt. eigenvalues -- 6.67805 6.71782 6.71918 6.74996 6.77774 Alpha virt. eigenvalues -- 6.78679 6.84384 6.91744 6.95257 7.03656 Alpha virt. eigenvalues -- 7.03913 7.11732 7.13166 7.15757 7.20269 Alpha virt. eigenvalues -- 7.23093 7.24739 7.30337 7.33851 7.40976 Alpha virt. eigenvalues -- 7.53120 7.63295 7.73307 7.90527 7.94066 Alpha virt. eigenvalues -- 8.25444 8.29007 12.93861 14.32569 16.33890 Alpha virt. eigenvalues -- 17.15789 17.35337 17.54705 17.88113 18.15219 Alpha virt. eigenvalues -- 19.35468 Beta occ. eigenvalues -- -19.36647 -19.30960 -19.25373 -10.35909 -10.35617 Beta occ. eigenvalues -- -10.31006 -10.29575 -10.28325 -10.27970 -1.26631 Beta occ. eigenvalues -- -1.12516 -0.96456 -0.90574 -0.85358 -0.79698 Beta occ. eigenvalues -- -0.78403 -0.71615 -0.66400 -0.60499 -0.60332 Beta occ. eigenvalues -- -0.57583 -0.56334 -0.54832 -0.53667 -0.52249 Beta occ. eigenvalues -- -0.48683 -0.48139 -0.47314 -0.46927 -0.45298 Beta occ. eigenvalues -- -0.44506 -0.43380 -0.42717 -0.40697 -0.36368 Beta occ. eigenvalues -- -0.35325 Beta virt. eigenvalues -- -0.03749 0.02698 0.03318 0.03729 0.04005 Beta virt. eigenvalues -- 0.05156 0.05434 0.05639 0.05811 0.06291 Beta virt. eigenvalues -- 0.07745 0.07977 0.08155 0.08554 0.09866 Beta virt. eigenvalues -- 0.10583 0.11198 0.11325 0.11708 0.11879 Beta virt. eigenvalues -- 0.12167 0.13053 0.13349 0.13573 0.13911 Beta virt. eigenvalues -- 0.14129 0.14737 0.14843 0.15007 0.15775 Beta virt. eigenvalues -- 0.16402 0.16973 0.17370 0.18089 0.18458 Beta virt. eigenvalues -- 0.19072 0.19228 0.19897 0.20448 0.21098 Beta virt. eigenvalues -- 0.21224 0.21911 0.22066 0.22883 0.23354 Beta virt. eigenvalues -- 0.23623 0.24525 0.24624 0.24853 0.25252 Beta virt. eigenvalues -- 0.26277 0.26843 0.27410 0.27738 0.27902 Beta virt. eigenvalues -- 0.28435 0.28722 0.29589 0.29665 0.30034 Beta virt. eigenvalues -- 0.30311 0.31064 0.31264 0.32054 0.32441 Beta virt. eigenvalues -- 0.32867 0.33598 0.34023 0.34570 0.34605 Beta virt. eigenvalues -- 0.35327 0.35750 0.36116 0.36602 0.37227 Beta virt. eigenvalues -- 0.37320 0.37668 0.37989 0.38279 0.39059 Beta virt. eigenvalues -- 0.39277 0.39638 0.40631 0.41055 0.41151 Beta virt. eigenvalues -- 0.41721 0.42108 0.42475 0.43154 0.43210 Beta virt. eigenvalues -- 0.43606 0.43873 0.44918 0.45473 0.45816 Beta virt. eigenvalues -- 0.46514 0.46620 0.47021 0.47454 0.47934 Beta virt. eigenvalues -- 0.48464 0.49135 0.49452 0.49978 0.51049 Beta virt. eigenvalues -- 0.51223 0.51758 0.51869 0.52371 0.52893 Beta virt. eigenvalues -- 0.53021 0.53249 0.53962 0.54553 0.54929 Beta virt. eigenvalues -- 0.56349 0.56594 0.56762 0.57334 0.58530 Beta virt. eigenvalues -- 0.59189 0.59308 0.59764 0.60649 0.60832 Beta virt. eigenvalues -- 0.61774 0.61914 0.62175 0.62565 0.63210 Beta virt. eigenvalues -- 0.63695 0.65043 0.65919 0.66478 0.67536 Beta virt. eigenvalues -- 0.67647 0.68778 0.69623 0.70434 0.70969 Beta virt. eigenvalues -- 0.71289 0.71830 0.71983 0.73177 0.73471 Beta virt. eigenvalues -- 0.74517 0.74880 0.75370 0.76356 0.76672 Beta virt. eigenvalues -- 0.77436 0.78283 0.78779 0.79340 0.80790 Beta virt. eigenvalues -- 0.80970 0.81316 0.81518 0.82341 0.82499 Beta virt. eigenvalues -- 0.83551 0.83838 0.84268 0.84990 0.85284 Beta virt. eigenvalues -- 0.85969 0.86369 0.87156 0.87574 0.88114 Beta virt. eigenvalues -- 0.88432 0.89253 0.89931 0.90349 0.90638 Beta virt. eigenvalues -- 0.91398 0.91949 0.92408 0.93295 0.93424 Beta virt. eigenvalues -- 0.94092 0.95104 0.95820 0.95886 0.96577 Beta virt. eigenvalues -- 0.97275 0.98598 0.98982 0.99808 0.99928 Beta virt. eigenvalues -- 1.00882 1.01675 1.01804 1.02203 1.03043 Beta virt. eigenvalues -- 1.03738 1.04472 1.04919 1.05303 1.06139 Beta virt. eigenvalues -- 1.06320 1.07094 1.07565 1.08100 1.09077 Beta virt. eigenvalues -- 1.09293 1.09859 1.10638 1.10983 1.11813 Beta virt. eigenvalues -- 1.12980 1.13718 1.13882 1.14318 1.15218 Beta virt. eigenvalues -- 1.16118 1.16556 1.17212 1.17703 1.18036 Beta virt. eigenvalues -- 1.18948 1.20095 1.20768 1.21654 1.22722 Beta virt. eigenvalues -- 1.22977 1.23197 1.24585 1.25116 1.25868 Beta virt. eigenvalues -- 1.25969 1.27023 1.27946 1.28373 1.29364 Beta virt. eigenvalues -- 1.29966 1.31319 1.32346 1.33104 1.34197 Beta virt. eigenvalues -- 1.34612 1.35251 1.35771 1.36369 1.36713 Beta virt. eigenvalues -- 1.38323 1.38781 1.39796 1.40600 1.41116 Beta virt. eigenvalues -- 1.41525 1.42254 1.42918 1.43741 1.44411 Beta virt. eigenvalues -- 1.44969 1.45320 1.46754 1.47058 1.48049 Beta virt. eigenvalues -- 1.48532 1.49363 1.50606 1.51267 1.52047 Beta virt. eigenvalues -- 1.52543 1.53101 1.53837 1.54612 1.55192 Beta virt. eigenvalues -- 1.55802 1.56358 1.57137 1.58097 1.58773 Beta virt. eigenvalues -- 1.59877 1.60242 1.60394 1.61443 1.62479 Beta virt. eigenvalues -- 1.62752 1.62829 1.63376 1.63991 1.65115 Beta virt. eigenvalues -- 1.65466 1.65884 1.66775 1.67752 1.67961 Beta virt. eigenvalues -- 1.68609 1.69870 1.70112 1.70574 1.71883 Beta virt. eigenvalues -- 1.72545 1.72895 1.74104 1.74502 1.75395 Beta virt. eigenvalues -- 1.76166 1.77314 1.77618 1.79086 1.79552 Beta virt. eigenvalues -- 1.79955 1.80384 1.81145 1.81498 1.82699 Beta virt. eigenvalues -- 1.83229 1.83619 1.84032 1.84983 1.86132 Beta virt. eigenvalues -- 1.87855 1.89340 1.90069 1.90742 1.91721 Beta virt. eigenvalues -- 1.92071 1.92804 1.93962 1.95408 1.95924 Beta virt. eigenvalues -- 1.96262 1.97304 1.98721 1.99257 2.00052 Beta virt. eigenvalues -- 2.00687 2.01752 2.01862 2.02686 2.03928 Beta virt. eigenvalues -- 2.05382 2.05816 2.05909 2.07587 2.07909 Beta virt. eigenvalues -- 2.10160 2.10569 2.10748 2.12434 2.13791 Beta virt. eigenvalues -- 2.14144 2.15068 2.15549 2.16260 2.17014 Beta virt. eigenvalues -- 2.17625 2.18722 2.19580 2.20695 2.20826 Beta virt. eigenvalues -- 2.22160 2.22858 2.23390 2.24905 2.25856 Beta virt. eigenvalues -- 2.26270 2.29310 2.30225 2.31632 2.32120 Beta virt. eigenvalues -- 2.33459 2.34591 2.35114 2.36053 2.36955 Beta virt. eigenvalues -- 2.37530 2.38499 2.40328 2.41901 2.43180 Beta virt. eigenvalues -- 2.44623 2.45751 2.46784 2.47043 2.47843 Beta virt. eigenvalues -- 2.51055 2.52138 2.54351 2.56309 2.58465 Beta virt. eigenvalues -- 2.59419 2.60552 2.62499 2.63955 2.65283 Beta virt. eigenvalues -- 2.66608 2.68617 2.71328 2.73825 2.75626 Beta virt. eigenvalues -- 2.76022 2.78117 2.80096 2.81093 2.82483 Beta virt. eigenvalues -- 2.85419 2.86879 2.89865 2.92317 2.94158 Beta virt. eigenvalues -- 2.95750 2.99162 3.00468 3.01807 3.03532 Beta virt. eigenvalues -- 3.05548 3.07484 3.08199 3.11651 3.18312 Beta virt. eigenvalues -- 3.20193 3.21968 3.22743 3.24506 3.26136 Beta virt. eigenvalues -- 3.27567 3.29434 3.31105 3.31864 3.32512 Beta virt. eigenvalues -- 3.33912 3.36091 3.37243 3.38412 3.39752 Beta virt. eigenvalues -- 3.40851 3.41381 3.44407 3.44845 3.46498 Beta virt. eigenvalues -- 3.47168 3.49010 3.49513 3.50774 3.51804 Beta virt. eigenvalues -- 3.52687 3.53098 3.54934 3.56089 3.56928 Beta virt. eigenvalues -- 3.58596 3.59961 3.60776 3.61355 3.62728 Beta virt. eigenvalues -- 3.63039 3.63260 3.65563 3.66661 3.67515 Beta virt. eigenvalues -- 3.68180 3.70380 3.70504 3.71488 3.72066 Beta virt. eigenvalues -- 3.73541 3.74498 3.75285 3.75985 3.76767 Beta virt. eigenvalues -- 3.78901 3.80146 3.80716 3.81639 3.82436 Beta virt. eigenvalues -- 3.83598 3.83995 3.85307 3.87544 3.88398 Beta virt. eigenvalues -- 3.88856 3.89727 3.90686 3.91913 3.92750 Beta virt. eigenvalues -- 3.94117 3.94902 3.96538 3.98388 3.99662 Beta virt. eigenvalues -- 4.00701 4.02031 4.02902 4.05037 4.05966 Beta virt. eigenvalues -- 4.06639 4.07675 4.08355 4.09503 4.10779 Beta virt. eigenvalues -- 4.12541 4.13880 4.15458 4.16142 4.16623 Beta virt. eigenvalues -- 4.18929 4.20422 4.21699 4.22178 4.23652 Beta virt. eigenvalues -- 4.24318 4.25757 4.26124 4.27037 4.29349 Beta virt. eigenvalues -- 4.30911 4.32668 4.33991 4.36553 4.37334 Beta virt. eigenvalues -- 4.38398 4.40625 4.42980 4.43722 4.44486 Beta virt. eigenvalues -- 4.45792 4.48222 4.48921 4.50664 4.50887 Beta virt. eigenvalues -- 4.53380 4.53646 4.54620 4.56647 4.58021 Beta virt. eigenvalues -- 4.58302 4.60169 4.61018 4.62390 4.63421 Beta virt. eigenvalues -- 4.64133 4.65682 4.66368 4.66651 4.68102 Beta virt. eigenvalues -- 4.69360 4.70846 4.72198 4.74134 4.76766 Beta virt. eigenvalues -- 4.77611 4.80178 4.82235 4.83602 4.83896 Beta virt. eigenvalues -- 4.85599 4.87344 4.88535 4.89476 4.90537 Beta virt. eigenvalues -- 4.91120 4.94967 4.96324 4.97294 4.98565 Beta virt. eigenvalues -- 5.00145 5.02516 5.04193 5.05165 5.07077 Beta virt. eigenvalues -- 5.09065 5.09327 5.09754 5.12973 5.13569 Beta virt. eigenvalues -- 5.14739 5.15502 5.17063 5.18379 5.19997 Beta virt. eigenvalues -- 5.21815 5.22993 5.24245 5.26495 5.28421 Beta virt. eigenvalues -- 5.29486 5.30038 5.31065 5.33440 5.34255 Beta virt. eigenvalues -- 5.35452 5.37444 5.38735 5.39724 5.40923 Beta virt. eigenvalues -- 5.42624 5.43131 5.45651 5.46947 5.50289 Beta virt. eigenvalues -- 5.51401 5.52776 5.56811 5.59127 5.60057 Beta virt. eigenvalues -- 5.61194 5.62750 5.67121 5.68299 5.70998 Beta virt. eigenvalues -- 5.76013 5.79910 5.82573 5.82843 5.85920 Beta virt. eigenvalues -- 5.88802 5.89511 5.90550 5.93145 5.94098 Beta virt. eigenvalues -- 5.95247 5.97097 5.99025 6.02896 6.05456 Beta virt. eigenvalues -- 6.09624 6.12413 6.15182 6.19867 6.20999 Beta virt. eigenvalues -- 6.23025 6.23614 6.33031 6.37258 6.42647 Beta virt. eigenvalues -- 6.46165 6.47524 6.51363 6.58106 6.59231 Beta virt. eigenvalues -- 6.61259 6.62804 6.64349 6.65477 6.65858 Beta virt. eigenvalues -- 6.67389 6.67908 6.71876 6.77290 6.78117 Beta virt. eigenvalues -- 6.78638 6.80559 6.86086 6.96313 6.97851 Beta virt. eigenvalues -- 7.03670 7.03943 7.14555 7.15112 7.16526 Beta virt. eigenvalues -- 7.21312 7.24031 7.26625 7.31754 7.33898 Beta virt. eigenvalues -- 7.44122 7.53127 7.63297 7.74361 7.91708 Beta virt. eigenvalues -- 7.94078 8.26415 8.29034 12.96890 14.33974 Beta virt. eigenvalues -- 16.33899 17.15789 17.35337 17.54702 17.88111 Beta virt. eigenvalues -- 18.15211 19.35468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.400040 0.442763 -0.013361 0.006438 -0.056871 -0.044305 2 C 0.442763 6.594984 0.355373 0.498073 -0.496323 -0.070848 3 H -0.013361 0.355373 0.369021 0.003369 -0.049203 0.015392 4 H 0.006438 0.498073 0.003369 0.381096 -0.083916 0.005506 5 C -0.056871 -0.496323 -0.049203 -0.083916 5.888383 0.016812 6 C -0.044305 -0.070848 0.015392 0.005506 0.016812 5.960894 7 H -0.022465 -0.053808 0.004460 -0.003064 -0.166229 0.421379 8 H 0.000679 0.022450 0.006589 0.000231 -0.205821 0.387383 9 C 0.004817 -0.000563 -0.010814 0.003400 0.126814 0.010070 10 H 0.003225 -0.000542 -0.009282 0.000650 -0.047639 -0.079603 11 H 0.000304 0.000237 -0.011260 0.000623 0.016768 -0.007038 12 C 0.001300 -0.020846 -0.003883 -0.001707 -0.023496 -0.006444 13 H 0.000390 -0.004123 -0.000955 -0.000300 0.004487 -0.043153 14 H 0.000200 0.001548 0.000020 -0.000034 0.002022 0.048451 15 C 0.017669 0.006845 -0.026671 -0.024723 -0.153687 -0.082283 16 H -0.001829 -0.014457 0.005855 -0.004554 -0.012524 -0.015923 17 H 0.001556 0.013286 -0.003312 0.000219 -0.060225 -0.035665 18 H -0.001429 -0.034030 -0.004622 -0.005170 -0.056143 0.003345 19 O 0.027182 0.036366 0.005410 0.018947 -0.662844 0.123453 20 H -0.007902 -0.041795 -0.000586 -0.002868 0.049973 -0.010721 21 O -0.000007 -0.000072 0.000108 -0.000022 0.009376 -0.019804 22 O 0.000097 -0.000211 0.000084 -0.000063 -0.002704 -0.006958 7 8 9 10 11 12 1 H -0.022465 0.000679 0.004817 0.003225 0.000304 0.001300 2 C -0.053808 0.022450 -0.000563 -0.000542 0.000237 -0.020846 3 H 0.004460 0.006589 -0.010814 -0.009282 -0.011260 -0.003883 4 H -0.003064 0.000231 0.003400 0.000650 0.000623 -0.001707 5 C -0.166229 -0.205821 0.126814 -0.047639 0.016768 -0.023496 6 C 0.421379 0.387383 0.010070 -0.079603 -0.007038 -0.006444 7 H 0.556914 0.074182 -0.043532 -0.029634 -0.006849 -0.001711 8 H 0.074182 0.566703 -0.046486 -0.025741 -0.001893 -0.029367 9 C -0.043532 -0.046486 5.858856 0.424389 0.453691 -0.247192 10 H -0.029634 -0.025741 0.424389 0.653416 0.012821 -0.071280 11 H -0.006849 -0.001893 0.453691 0.012821 0.410604 -0.082895 12 C -0.001711 -0.029367 -0.247192 -0.071280 -0.082895 6.163055 13 H -0.045713 -0.024525 0.034149 0.071747 0.006024 0.307742 14 H 0.019624 0.010696 -0.131498 -0.120976 -0.011490 0.391213 15 C 0.004100 -0.040019 -0.018474 -0.011789 0.000863 0.007717 16 H 0.009010 0.012747 -0.013433 -0.002673 -0.003210 0.006428 17 H -0.002454 -0.019654 0.003117 -0.003146 0.001330 -0.001276 18 H -0.000322 -0.008398 0.003615 0.001438 0.000347 0.000926 19 O 0.034938 0.052999 -0.013818 0.002681 -0.000761 0.000699 20 H 0.013172 -0.022048 0.000271 0.001357 0.000264 0.002148 21 O -0.023472 -0.039826 -0.015831 0.000261 0.003605 0.047430 22 O 0.000722 0.005640 -0.007622 -0.005567 -0.003235 -0.126648 13 14 15 16 17 18 1 H 0.000390 0.000200 0.017669 -0.001829 0.001556 -0.001429 2 C -0.004123 0.001548 0.006845 -0.014457 0.013286 -0.034030 3 H -0.000955 0.000020 -0.026671 0.005855 -0.003312 -0.004622 4 H -0.000300 -0.000034 -0.024723 -0.004554 0.000219 -0.005170 5 C 0.004487 0.002022 -0.153687 -0.012524 -0.060225 -0.056143 6 C -0.043153 0.048451 -0.082283 -0.015923 -0.035665 0.003345 7 H -0.045713 0.019624 0.004100 0.009010 -0.002454 -0.000322 8 H -0.024525 0.010696 -0.040019 0.012747 -0.019654 -0.008398 9 C 0.034149 -0.131498 -0.018474 -0.013433 0.003117 0.003615 10 H 0.071747 -0.120976 -0.011789 -0.002673 -0.003146 0.001438 11 H 0.006024 -0.011490 0.000863 -0.003210 0.001330 0.000347 12 C 0.307742 0.391213 0.007717 0.006428 -0.001276 0.000926 13 H 0.641331 -0.233000 0.000521 -0.001232 0.000600 0.000059 14 H -0.233000 0.698344 0.002917 0.001711 -0.000426 0.000152 15 C 0.000521 0.002917 6.432663 0.342891 0.431553 0.473890 16 H -0.001232 0.001711 0.342891 0.382903 -0.006487 -0.021577 17 H 0.000600 -0.000426 0.431553 -0.006487 0.379127 0.006166 18 H 0.000059 0.000152 0.473890 -0.021577 0.006166 0.411426 19 O -0.001056 0.000210 0.026966 -0.003530 0.008183 0.010792 20 H 0.000233 -0.000106 0.018287 -0.001805 0.007388 0.011946 21 O 0.017877 0.016643 -0.004127 -0.000923 -0.001320 0.000025 22 O 0.035595 0.040630 0.000375 0.000192 0.000294 0.000002 19 20 21 22 1 H 0.027182 -0.007902 -0.000007 0.000097 2 C 0.036366 -0.041795 -0.000072 -0.000211 3 H 0.005410 -0.000586 0.000108 0.000084 4 H 0.018947 -0.002868 -0.000022 -0.000063 5 C -0.662844 0.049973 0.009376 -0.002704 6 C 0.123453 -0.010721 -0.019804 -0.006958 7 H 0.034938 0.013172 -0.023472 0.000722 8 H 0.052999 -0.022048 -0.039826 0.005640 9 C -0.013818 0.000271 -0.015831 -0.007622 10 H 0.002681 0.001357 0.000261 -0.005567 11 H -0.000761 0.000264 0.003605 -0.003235 12 C 0.000699 0.002148 0.047430 -0.126648 13 H -0.001056 0.000233 0.017877 0.035595 14 H 0.000210 -0.000106 0.016643 0.040630 15 C 0.026966 0.018287 -0.004127 0.000375 16 H -0.003530 -0.001805 -0.000923 0.000192 17 H 0.008183 0.007388 -0.001320 0.000294 18 H 0.010792 0.011946 0.000025 0.000002 19 O 9.081246 0.153519 -0.000413 0.000025 20 H 0.153519 0.673115 -0.000139 -0.000054 21 O -0.000413 -0.000139 8.375988 -0.237125 22 O 0.000025 -0.000054 -0.237125 8.687372 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003441 0.002175 -0.002006 0.001145 -0.002020 0.001304 2 C 0.002175 0.004441 -0.000928 0.000839 -0.000888 -0.000415 3 H -0.002006 -0.000928 0.002892 -0.001066 -0.000104 -0.002503 4 H 0.001145 0.000839 -0.001066 0.000345 -0.001139 0.000435 5 C -0.002020 -0.000888 -0.000104 -0.001139 0.011863 -0.004886 6 C 0.001304 -0.000415 -0.002503 0.000435 -0.004886 -0.003376 7 H 0.000829 0.002341 -0.000161 0.000175 0.002049 -0.004562 8 H -0.000201 -0.000858 0.000069 -0.000070 -0.000472 -0.004420 9 C -0.003533 -0.003459 0.003566 -0.000846 0.001863 0.005705 10 H -0.000319 -0.001631 -0.000086 -0.000006 -0.001701 0.011023 11 H -0.001150 -0.002492 0.000643 -0.000185 0.000873 -0.002557 12 C -0.000363 -0.000412 0.000174 -0.000024 -0.002546 -0.002574 13 H 0.000107 -0.000052 -0.000148 0.000060 0.000952 0.004337 14 H -0.000061 0.000132 0.000127 -0.000024 -0.000879 -0.006302 15 C 0.000911 0.002091 -0.000812 0.000439 -0.003120 0.000541 16 H 0.000051 -0.000214 -0.000168 -0.000029 0.000725 -0.000529 17 H -0.000064 -0.000057 0.000021 -0.000004 0.000917 0.000039 18 H -0.000040 0.000143 0.000346 0.000061 -0.000791 0.000164 19 O -0.000002 -0.000217 0.000077 0.000014 -0.000723 0.000319 20 H -0.000310 -0.000849 0.000078 -0.000116 0.000468 0.000038 21 O 0.000062 0.000331 0.000047 0.000020 0.000527 0.010085 22 O 0.000005 -0.000054 -0.000012 -0.000001 -0.000036 -0.002277 7 8 9 10 11 12 1 H 0.000829 -0.000201 -0.003533 -0.000319 -0.001150 -0.000363 2 C 0.002341 -0.000858 -0.003459 -0.001631 -0.002492 -0.000412 3 H -0.000161 0.000069 0.003566 -0.000086 0.000643 0.000174 4 H 0.000175 -0.000070 -0.000846 -0.000006 -0.000185 -0.000024 5 C 0.002049 -0.000472 0.001863 -0.001701 0.000873 -0.002546 6 C -0.004562 -0.004420 0.005705 0.011023 -0.002557 -0.002574 7 H -0.004198 -0.002344 0.006156 0.000743 0.001025 -0.000692 8 H -0.002344 0.009652 -0.000065 0.001010 0.002512 0.001391 9 C 0.006156 -0.000065 0.030288 -0.009378 -0.003867 -0.017567 10 H 0.000743 0.001010 -0.009378 0.007168 0.001587 -0.011360 11 H 0.001025 0.002512 -0.003867 0.001587 0.018665 -0.012683 12 C -0.000692 0.001391 -0.017567 -0.011360 -0.012683 0.004096 13 H 0.000882 0.001695 -0.000985 0.000500 0.003652 -0.010768 14 H -0.001753 -0.001482 -0.009454 0.001151 -0.007514 0.032000 15 C -0.001147 -0.003241 0.000629 0.001466 -0.001022 0.000692 16 H -0.000375 0.000000 0.000256 0.001220 0.000444 -0.000049 17 H -0.000170 -0.000048 0.000182 0.000082 0.000184 -0.000175 18 H 0.000131 0.000191 -0.000565 -0.000500 -0.000218 0.000073 19 O 0.000129 -0.000182 0.000219 0.000040 -0.000109 0.000005 20 H -0.000312 0.000884 0.000263 0.000050 0.000088 0.000139 21 O 0.000574 -0.004697 0.010896 -0.001542 0.001191 0.001575 22 O 0.000825 0.001623 -0.001750 -0.000264 -0.000367 -0.003125 13 14 15 16 17 18 1 H 0.000107 -0.000061 0.000911 0.000051 -0.000064 -0.000040 2 C -0.000052 0.000132 0.002091 -0.000214 -0.000057 0.000143 3 H -0.000148 0.000127 -0.000812 -0.000168 0.000021 0.000346 4 H 0.000060 -0.000024 0.000439 -0.000029 -0.000004 0.000061 5 C 0.000952 -0.000879 -0.003120 0.000725 0.000917 -0.000791 6 C 0.004337 -0.006302 0.000541 -0.000529 0.000039 0.000164 7 H 0.000882 -0.001753 -0.001147 -0.000375 -0.000170 0.000131 8 H 0.001695 -0.001482 -0.003241 0.000000 -0.000048 0.000191 9 C -0.000985 -0.009454 0.000629 0.000256 0.000182 -0.000565 10 H 0.000500 0.001151 0.001466 0.001220 0.000082 -0.000500 11 H 0.003652 -0.007514 -0.001022 0.000444 0.000184 -0.000218 12 C -0.010768 0.032000 0.000692 -0.000049 -0.000175 0.000073 13 H 0.018228 -0.005412 0.000542 0.000192 -0.000022 -0.000014 14 H -0.005412 0.019599 -0.000397 -0.000249 -0.000018 0.000018 15 C 0.000542 -0.000397 0.003636 -0.001720 -0.000246 0.000429 16 H 0.000192 -0.000249 -0.001720 0.000289 -0.000369 0.000333 17 H -0.000022 -0.000018 -0.000246 -0.000369 -0.000683 0.000325 18 H -0.000014 0.000018 0.000429 0.000333 0.000325 0.000004 19 O 0.000026 -0.000006 0.000166 0.000065 -0.000007 0.000051 20 H -0.000032 0.000021 -0.000834 0.000075 0.000080 -0.000147 21 O -0.010379 -0.018977 0.000514 -0.000081 0.000116 -0.000004 22 O 0.004861 0.009183 0.000043 0.000044 -0.000015 0.000001 19 20 21 22 1 H -0.000002 -0.000310 0.000062 0.000005 2 C -0.000217 -0.000849 0.000331 -0.000054 3 H 0.000077 0.000078 0.000047 -0.000012 4 H 0.000014 -0.000116 0.000020 -0.000001 5 C -0.000723 0.000468 0.000527 -0.000036 6 C 0.000319 0.000038 0.010085 -0.002277 7 H 0.000129 -0.000312 0.000574 0.000825 8 H -0.000182 0.000884 -0.004697 0.001623 9 C 0.000219 0.000263 0.010896 -0.001750 10 H 0.000040 0.000050 -0.001542 -0.000264 11 H -0.000109 0.000088 0.001191 -0.000367 12 C 0.000005 0.000139 0.001575 -0.003125 13 H 0.000026 -0.000032 -0.010379 0.004861 14 H -0.000006 0.000021 -0.018977 0.009183 15 C 0.000166 -0.000834 0.000514 0.000043 16 H 0.000065 0.000075 -0.000081 0.000044 17 H -0.000007 0.000080 0.000116 -0.000015 18 H 0.000051 -0.000147 -0.000004 0.000001 19 O 0.000102 -0.000112 0.000079 0.000004 20 H -0.000112 0.000760 -0.000154 0.000002 21 O 0.000079 -0.000154 0.437287 -0.148447 22 O 0.000004 0.000002 -0.148447 0.857335 Mulliken charges and spin densities: 1 2 1 H 0.241509 -0.000039 2 C -1.234306 -0.000035 3 H 0.368269 0.000047 4 H 0.207867 0.000025 5 C 1.962992 0.000932 6 C -0.569938 -0.000412 7 H 0.260753 0.000145 8 H 0.323478 0.000948 9 C -0.373928 0.008556 10 H 0.235887 -0.000747 11 H 0.221147 -0.001299 12 C -0.311912 -0.022192 13 H 0.233299 0.008222 14 H 0.263151 0.009702 15 C -1.405485 -0.000440 16 H 0.342421 -0.000089 17 H 0.281147 0.000068 18 H 0.207562 -0.000008 19 O -0.901194 -0.000061 20 H 0.156351 0.000080 21 O -0.128231 0.279021 22 O -0.380841 0.717578 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.416661 -0.000001 5 C 1.962992 0.000932 6 C 0.014294 0.000681 9 C 0.083107 0.006510 12 C 0.184538 -0.004269 15 C -0.574355 -0.000470 19 O -0.744843 0.000018 21 O -0.128231 0.279021 22 O -0.380841 0.717578 Electronic spatial extent (au): = 1849.4675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1672 Y= 1.7179 Z= 0.9782 Tot= 2.2958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4524 YY= -52.3287 ZZ= -56.8017 XY= 4.7217 XZ= -3.2479 YZ= -0.0387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9248 YY= 8.1989 ZZ= 3.7259 XY= 4.7217 XZ= -3.2479 YZ= -0.0387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3869 YYY= -14.7765 ZZZ= -2.1374 XYY= 0.4988 XXY= 19.1112 XXZ= 11.8249 XZZ= 11.5421 YZZ= -0.0621 YYZ= -3.2943 XYZ= 3.0561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1995.8276 YYYY= -288.8980 ZZZZ= -247.6315 XXXY= 30.2968 XXXZ= -11.1503 YYYX= 24.4901 YYYZ= 13.8454 ZZZX= 2.4523 ZZZY= 1.8426 XXYY= -345.8933 XXZZ= -342.0919 YYZZ= -91.0321 XXYZ= -2.2756 YYXZ= 7.5281 ZZXY= -3.0947 N-N= 4.778505708220D+02 E-N=-2.035485472914D+03 KE= 4.590186308299D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00113 -0.00040 -0.00038 2 C(13) 0.00002 0.01937 0.00691 0.00646 3 H(1) 0.00000 -0.01914 -0.00683 -0.00638 4 H(1) 0.00000 0.01683 0.00601 0.00562 5 C(13) 0.00002 0.02066 0.00737 0.00689 6 C(13) -0.00010 -0.11560 -0.04125 -0.03856 7 H(1) 0.00003 0.12787 0.04563 0.04265 8 H(1) 0.00018 0.81226 0.28983 0.27094 9 C(13) -0.00097 -1.09072 -0.38920 -0.36383 10 H(1) -0.00010 -0.46830 -0.16710 -0.15621 11 H(1) -0.00040 -1.76691 -0.63048 -0.58938 12 C(13) -0.01024 -11.50880 -4.10662 -3.83892 13 H(1) 0.00438 19.56003 6.97951 6.52452 14 H(1) 0.00499 22.30289 7.95823 7.43944 15 C(13) 0.00000 0.00043 0.00015 0.00014 16 H(1) 0.00000 0.00033 0.00012 0.00011 17 H(1) 0.00000 -0.00383 -0.00137 -0.00128 18 H(1) 0.00000 -0.00613 -0.00219 -0.00205 19 O(17) 0.00000 0.00268 0.00096 0.00089 20 H(1) 0.00000 0.00059 0.00021 0.00020 21 O(17) 0.03909 -23.69833 -8.45615 -7.90491 22 O(17) 0.03813 -23.11478 -8.24793 -7.71026 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000920 -0.000392 -0.000528 2 Atom 0.001103 -0.000430 -0.000674 3 Atom 0.000940 -0.000288 -0.000652 4 Atom 0.000748 -0.000338 -0.000410 5 Atom 0.002317 -0.001172 -0.001146 6 Atom 0.005498 -0.002358 -0.003140 7 Atom 0.003380 -0.002210 -0.001170 8 Atom 0.008089 -0.003813 -0.004276 9 Atom 0.004262 -0.000824 -0.003439 10 Atom 0.004500 -0.002372 -0.002127 11 Atom 0.001802 0.000362 -0.002164 12 Atom 0.001591 0.009020 -0.010611 13 Atom -0.001061 0.004060 -0.002999 14 Atom -0.005651 0.014715 -0.009064 15 Atom 0.001572 -0.000890 -0.000682 16 Atom 0.001392 -0.000911 -0.000481 17 Atom 0.001634 -0.000904 -0.000730 18 Atom 0.000918 -0.000508 -0.000409 19 Atom 0.001287 -0.000680 -0.000607 20 Atom 0.001407 -0.000659 -0.000748 21 Atom -0.574179 -0.422999 0.997178 22 Atom -1.053731 -0.856864 1.910596 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000581 0.000345 -0.000141 2 Atom -0.000633 0.000066 -0.000042 3 Atom -0.000779 -0.000120 0.000058 4 Atom -0.000282 0.000012 -0.000004 5 Atom -0.000314 0.000001 0.000009 6 Atom -0.002040 0.001330 -0.000782 7 Atom -0.001186 0.002432 -0.000591 8 Atom 0.002332 0.001402 0.000381 9 Atom -0.005809 -0.000633 0.000520 10 Atom -0.004018 -0.004198 0.002154 11 Atom -0.003407 -0.000198 0.000296 12 Atom -0.012496 0.000413 -0.004075 13 Atom -0.009478 0.006201 -0.009973 14 Atom -0.007409 -0.001897 0.002872 15 Atom 0.000040 -0.000662 0.000005 16 Atom -0.000296 -0.001011 0.000143 17 Atom 0.000620 -0.000880 -0.000201 18 Atom 0.000044 -0.000363 -0.000009 19 Atom 0.000162 0.000310 0.000004 20 Atom 0.000586 0.000340 0.000099 21 Atom 0.270514 0.699862 0.774872 22 Atom 0.568555 1.296092 1.490094 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.331 -0.118 -0.110 0.1551 0.7752 0.6124 1 H(1) Bbb -0.0006 -0.320 -0.114 -0.107 -0.3748 -0.5274 0.7625 Bcc 0.0012 0.651 0.232 0.217 0.9141 -0.3478 0.2087 Baa -0.0007 -0.092 -0.033 -0.031 0.1420 0.4907 0.8597 2 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.3094 0.8030 -0.5094 Bcc 0.0013 0.179 0.064 0.060 0.9403 -0.3384 0.0378 Baa -0.0007 -0.355 -0.127 -0.118 0.4395 0.8959 0.0645 3 H(1) Bbb -0.0007 -0.352 -0.126 -0.118 0.0319 -0.0873 0.9957 Bcc 0.0013 0.708 0.253 0.236 0.8977 -0.4355 -0.0669 Baa -0.0004 -0.219 -0.078 -0.073 0.0785 0.3605 0.9295 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 0.2242 0.9021 -0.3688 Bcc 0.0008 0.436 0.156 0.145 0.9714 -0.2374 0.0100 Baa -0.0012 -0.161 -0.058 -0.054 0.0877 0.9833 -0.1596 5 C(13) Bbb -0.0011 -0.154 -0.055 -0.051 0.0141 0.1590 0.9872 Bcc 0.0023 0.315 0.112 0.105 0.9960 -0.0888 0.0001 Baa -0.0036 -0.486 -0.174 -0.162 -0.0102 0.5137 0.8579 6 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 0.2876 0.8232 -0.4895 Bcc 0.0062 0.836 0.298 0.279 0.9577 -0.2418 0.1561 Baa -0.0025 -1.325 -0.473 -0.442 0.0636 0.9488 0.3095 7 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 -0.4309 -0.2536 0.8660 Bcc 0.0047 2.502 0.893 0.835 0.9002 -0.1884 0.3927 Baa -0.0045 -2.397 -0.855 -0.799 -0.0185 -0.4402 0.8977 8 H(1) Bbb -0.0042 -2.241 -0.800 -0.747 -0.2153 0.8786 0.4264 Bcc 0.0087 4.637 1.655 1.547 0.9764 0.1854 0.1110 Baa -0.0046 -0.621 -0.222 -0.207 0.5414 0.8371 -0.0780 9 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 0.1015 0.0271 0.9945 Bcc 0.0081 1.089 0.389 0.363 0.8346 -0.5463 -0.0703 Baa -0.0044 -2.352 -0.839 -0.785 0.0347 0.7578 -0.6516 10 H(1) Bbb -0.0040 -2.157 -0.770 -0.719 0.5613 0.5246 0.6401 Bcc 0.0085 4.509 1.609 1.504 0.8269 -0.3879 -0.4071 Baa -0.0024 -1.303 -0.465 -0.435 0.5703 0.7321 -0.3727 11 H(1) Bbb -0.0021 -1.141 -0.407 -0.381 0.2715 0.2602 0.9266 Bcc 0.0046 2.444 0.872 0.815 0.7753 -0.6296 -0.0504 Baa -0.0120 -1.616 -0.577 -0.539 0.2879 0.3437 0.8939 12 C(13) Bbb -0.0067 -0.902 -0.322 -0.301 0.7574 0.4895 -0.4322 Bcc 0.0188 2.518 0.898 0.840 -0.5860 0.8014 -0.1194 Baa -0.0101 -5.391 -1.924 -1.798 0.1341 0.6290 0.7658 13 H(1) Bbb -0.0078 -4.147 -1.480 -1.383 0.8478 0.3273 -0.4173 Bcc 0.0179 9.538 3.403 3.182 -0.5131 0.7052 -0.4893 Baa -0.0099 -5.294 -1.889 -1.766 0.4511 0.0317 0.8919 14 H(1) Bbb -0.0076 -4.064 -1.450 -1.356 0.8365 0.3334 -0.4349 Bcc 0.0175 9.358 3.339 3.122 -0.3112 0.9422 0.1239 Baa -0.0009 -0.120 -0.043 -0.040 -0.1157 0.9193 -0.3761 15 C(13) Bbb -0.0009 -0.115 -0.041 -0.038 0.2361 0.3932 0.8886 Bcc 0.0018 0.235 0.084 0.078 0.9648 0.0140 -0.2625 Baa -0.0010 -0.509 -0.182 -0.170 -0.0448 0.9261 -0.3747 16 H(1) Bbb -0.0009 -0.490 -0.175 -0.163 0.4124 0.3587 0.8374 Bcc 0.0019 0.999 0.356 0.333 0.9099 -0.1170 -0.3980 Baa -0.0010 -0.559 -0.200 -0.187 -0.2509 0.9643 -0.0852 17 H(1) Bbb -0.0010 -0.545 -0.194 -0.182 0.2779 0.1560 0.9479 Bcc 0.0021 1.104 0.394 0.368 0.9273 0.2141 -0.3071 Baa -0.0005 -0.272 -0.097 -0.091 -0.0880 0.9697 -0.2278 18 H(1) Bbb -0.0005 -0.268 -0.095 -0.089 0.2333 0.2424 0.9417 Bcc 0.0010 0.540 0.193 0.180 0.9684 0.0297 -0.2475 Baa -0.0007 0.051 0.018 0.017 -0.1368 0.9034 0.4064 19 O(17) Bbb -0.0006 0.047 0.017 0.016 -0.1089 -0.4214 0.9003 Bcc 0.0013 -0.098 -0.035 -0.033 0.9846 0.0789 0.1561 Baa -0.0008 -0.436 -0.156 -0.146 -0.1575 0.8697 -0.4677 20 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 -0.2471 0.4239 0.8714 Bcc 0.0016 0.862 0.307 0.287 0.9561 0.2528 0.1482 Baa -0.8458 61.199 21.837 20.414 0.8794 0.2154 -0.4245 21 O(17) Bbb -0.7512 54.354 19.395 18.131 -0.3465 0.9011 -0.2607 Bcc 1.5969 -115.553 -41.232 -38.544 0.3264 0.3763 0.8671 Baa -1.5423 111.596 39.820 37.225 0.9421 -0.2052 -0.2651 22 O(17) Bbb -1.5064 109.001 38.894 36.359 0.0776 0.9028 -0.4231 Bcc 3.0486 -220.597 -78.715 -73.583 0.3261 0.3781 0.8664 --------------------------------------------------------------------------------- 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 0.000111141 -0.001202558 0.002847559 2 6 0.001026182 -0.001493258 0.000415728 3 1 -0.000665336 -0.002416054 -0.001517002 4 1 0.003104586 -0.000106314 -0.000269876 5 6 -0.001734611 -0.002883284 -0.002737793 6 6 -0.000168263 0.000780040 0.000632908 7 1 -0.000252247 -0.000391804 0.003151228 8 1 -0.001399015 0.002670828 0.000031879 9 6 -0.000251680 -0.000311399 -0.000603394 10 1 -0.000119730 0.000202853 -0.003196068 11 1 0.000828596 -0.003187809 0.000050157 12 6 0.001989037 -0.005884080 0.001275207 13 1 -0.000864938 -0.000386159 0.002874802 14 1 -0.002206606 -0.002028965 -0.001272819 15 6 0.000599426 0.000550440 -0.001329548 16 1 -0.000972621 -0.001442934 -0.002525061 17 1 -0.001033760 0.002854315 -0.001162382 18 1 0.002926268 0.000555455 -0.001025901 19 8 0.007119835 -0.002157427 0.006002822 20 1 -0.002754460 0.008314295 -0.000161043 21 8 0.014534409 0.004614581 -0.007398928 22 8 -0.019816216 0.003349238 0.005917525 ------------------------------------------------------------------- Cartesian Forces: Max 0.019816216 RMS 0.004042744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020898250 RMS 0.003147839 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 0.00281 0.00286 0.00357 0.00486 Eigenvalues --- 0.00822 0.01115 0.03112 0.03489 0.03971 Eigenvalues --- 0.04681 0.04803 0.05313 0.05394 0.05420 Eigenvalues --- 0.05492 0.05590 0.05703 0.06033 0.06759 Eigenvalues --- 0.08466 0.08913 0.11362 0.12277 0.12623 Eigenvalues --- 0.13556 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16252 0.16671 Eigenvalues --- 0.21920 0.21988 0.21993 0.25000 0.27923 Eigenvalues --- 0.28815 0.28852 0.29338 0.30258 0.33865 Eigenvalues --- 0.33948 0.34005 0.34040 0.34083 0.34247 Eigenvalues --- 0.34295 0.34319 0.34345 0.34351 0.34367 Eigenvalues --- 0.34375 0.36257 0.39092 0.53914 0.61310 RFO step: Lambda=-2.75165786D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02971644 RMS(Int)= 0.00007596 Iteration 2 RMS(Cart)= 0.00010586 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06836 -0.00304 0.00000 -0.00879 -0.00879 2.05957 R2 2.06751 -0.00287 0.00000 -0.00829 -0.00829 2.05923 R3 2.06715 -0.00309 0.00000 -0.00891 -0.00891 2.05824 R4 2.89303 -0.00642 0.00000 -0.02168 -0.02168 2.87134 R5 2.92307 -0.00785 0.00000 -0.02785 -0.02785 2.89522 R6 2.90313 -0.00667 0.00000 -0.02292 -0.02292 2.88022 R7 2.72806 -0.00954 0.00000 -0.02424 -0.02424 2.70383 R8 2.07418 -0.00317 0.00000 -0.00925 -0.00925 2.06492 R9 2.07559 -0.00298 0.00000 -0.00873 -0.00873 2.06686 R10 2.90390 -0.00695 0.00000 -0.02387 -0.02387 2.88003 R11 2.07190 -0.00317 0.00000 -0.00922 -0.00922 2.06268 R12 2.07263 -0.00327 0.00000 -0.00953 -0.00953 2.06310 R13 2.87451 -0.00648 0.00000 -0.02124 -0.02124 2.85328 R14 2.06794 -0.00297 0.00000 -0.00859 -0.00859 2.05936 R15 2.06702 -0.00322 0.00000 -0.00929 -0.00929 2.05773 R16 2.76981 -0.00948 0.00000 -0.02594 -0.02594 2.74387 R17 2.06915 -0.00298 0.00000 -0.00863 -0.00863 2.06052 R18 2.07322 -0.00316 0.00000 -0.00921 -0.00921 2.06401 R19 2.06741 -0.00311 0.00000 -0.00897 -0.00897 2.05844 R20 1.82810 -0.00870 0.00000 -0.01605 -0.01605 1.81205 R21 2.49918 -0.02090 0.00000 -0.03393 -0.03393 2.46525 A1 1.89935 0.00051 0.00000 0.00207 0.00206 1.90141 A2 1.88624 0.00059 0.00000 0.00519 0.00520 1.89144 A3 1.92775 -0.00048 0.00000 -0.00277 -0.00278 1.92497 A4 1.88846 0.00048 0.00000 0.00254 0.00253 1.89099 A5 1.94618 -0.00071 0.00000 -0.00517 -0.00518 1.94100 A6 1.91443 -0.00032 0.00000 -0.00140 -0.00140 1.91303 A7 1.95738 -0.00033 0.00000 -0.00530 -0.00535 1.95203 A8 1.93690 0.00007 0.00000 -0.00214 -0.00221 1.93469 A9 1.82087 0.00042 0.00000 0.00827 0.00828 1.82916 A10 1.95679 -0.00036 0.00000 -0.00678 -0.00681 1.94998 A11 1.88044 0.00016 0.00000 0.00341 0.00343 1.88387 A12 1.90494 0.00010 0.00000 0.00417 0.00418 1.90911 A13 1.87206 0.00102 0.00000 0.00393 0.00393 1.87599 A14 1.88657 0.00067 0.00000 0.00021 0.00020 1.88677 A15 2.03338 -0.00315 0.00000 -0.01616 -0.01618 2.01720 A16 1.85933 -0.00026 0.00000 0.00616 0.00614 1.86547 A17 1.90720 0.00081 0.00000 0.00325 0.00323 1.91044 A18 1.89776 0.00110 0.00000 0.00441 0.00437 1.90213 A19 1.93879 0.00019 0.00000 -0.00140 -0.00140 1.93739 A20 1.92641 0.00021 0.00000 -0.00039 -0.00038 1.92603 A21 1.97662 -0.00153 0.00000 -0.00813 -0.00814 1.96848 A22 1.86068 -0.00005 0.00000 0.00421 0.00420 1.86489 A23 1.89319 0.00065 0.00000 0.00295 0.00292 1.89611 A24 1.86298 0.00064 0.00000 0.00372 0.00370 1.86668 A25 1.97017 -0.00034 0.00000 -0.00386 -0.00386 1.96631 A26 1.96240 -0.00015 0.00000 -0.00169 -0.00168 1.96072 A27 1.88207 -0.00083 0.00000 -0.00421 -0.00421 1.87786 A28 1.91122 0.00032 0.00000 0.00382 0.00381 1.91504 A29 1.86807 0.00052 0.00000 0.00244 0.00243 1.87050 A30 1.86415 0.00055 0.00000 0.00398 0.00397 1.86812 A31 1.95355 -0.00079 0.00000 -0.00530 -0.00531 1.94823 A32 1.93662 -0.00081 0.00000 -0.00490 -0.00491 1.93171 A33 1.91506 -0.00038 0.00000 -0.00199 -0.00200 1.91306 A34 1.88018 0.00078 0.00000 0.00412 0.00411 1.88429 A35 1.88763 0.00059 0.00000 0.00346 0.00345 1.89108 A36 1.88887 0.00071 0.00000 0.00526 0.00525 1.89413 A37 1.90003 -0.00190 0.00000 -0.01170 -0.01170 1.88832 A38 1.95044 -0.00369 0.00000 -0.01461 -0.01461 1.93582 D1 0.95355 0.00016 0.00000 0.00098 0.00098 0.95453 D2 -3.12606 -0.00051 0.00000 -0.01381 -0.01380 -3.13987 D3 -1.07678 -0.00011 0.00000 -0.00528 -0.00527 -1.08205 D4 -1.16073 0.00032 0.00000 0.00374 0.00374 -1.15699 D5 1.04284 -0.00035 0.00000 -0.01104 -0.01105 1.03180 D6 3.09213 0.00005 0.00000 -0.00251 -0.00251 3.08961 D7 3.03085 0.00039 0.00000 0.00480 0.00479 3.03564 D8 -1.04877 -0.00028 0.00000 -0.00999 -0.00999 -1.05876 D9 1.00052 0.00011 0.00000 -0.00146 -0.00146 0.99906 D10 -1.05551 -0.00001 0.00000 -0.00260 -0.00259 -1.05810 D11 -3.05422 -0.00055 0.00000 -0.01183 -0.01181 -3.06603 D12 1.08716 -0.00031 0.00000 -0.00638 -0.00638 1.08078 D13 3.03494 0.00043 0.00000 0.00983 0.00982 3.04476 D14 1.03622 -0.00010 0.00000 0.00061 0.00060 1.03683 D15 -1.10557 0.00014 0.00000 0.00605 0.00603 -1.09955 D16 0.93859 0.00041 0.00000 0.00654 0.00654 0.94513 D17 -1.06013 -0.00012 0.00000 -0.00268 -0.00267 -1.06280 D18 3.08126 0.00012 0.00000 0.00276 0.00275 3.08401 D19 -1.05603 0.00041 0.00000 0.01013 0.01013 -1.04591 D20 3.12615 0.00051 0.00000 0.01187 0.01186 3.13801 D21 1.03969 0.00038 0.00000 0.00970 0.00970 1.04938 D22 1.14786 -0.00025 0.00000 -0.00384 -0.00383 1.14403 D23 -0.95314 -0.00015 0.00000 -0.00210 -0.00210 -0.95524 D24 -3.03960 -0.00027 0.00000 -0.00427 -0.00426 -3.04386 D25 -3.05330 -0.00020 0.00000 -0.00108 -0.00108 -3.05437 D26 1.12889 -0.00010 0.00000 0.00066 0.00066 1.12955 D27 -0.95758 -0.00022 0.00000 -0.00150 -0.00150 -0.95908 D28 -3.12965 -0.00013 0.00000 -0.00020 -0.00020 -3.12985 D29 1.07033 -0.00005 0.00000 0.00007 0.00006 1.07039 D30 -1.05846 0.00023 0.00000 0.00374 0.00375 -1.05470 D31 1.01353 0.00000 0.00000 -0.00374 -0.00375 1.00978 D32 -1.04655 -0.00019 0.00000 -0.00785 -0.00785 -1.05440 D33 -3.13405 -0.00013 0.00000 -0.00686 -0.00687 -3.14091 D34 3.13781 -0.00025 0.00000 -0.00754 -0.00755 3.13026 D35 1.07772 -0.00044 0.00000 -0.01165 -0.01165 1.06608 D36 -1.00977 -0.00037 0.00000 -0.01066 -0.01066 -1.02044 D37 -1.12243 0.00049 0.00000 0.00402 0.00403 -1.11840 D38 3.10067 0.00030 0.00000 -0.00008 -0.00007 3.10060 D39 1.01318 0.00036 0.00000 0.00090 0.00091 1.01409 D40 0.88961 -0.00003 0.00000 -0.00175 -0.00174 0.88787 D41 3.06250 0.00001 0.00000 -0.00101 -0.00101 3.06149 D42 -1.17021 0.00007 0.00000 0.00024 0.00023 -1.16998 D43 3.05039 -0.00036 0.00000 -0.00698 -0.00698 3.04341 D44 -1.05991 -0.00032 0.00000 -0.00624 -0.00625 -1.06615 D45 0.99057 -0.00026 0.00000 -0.00499 -0.00500 0.98556 D46 -1.23386 0.00021 0.00000 0.00121 0.00122 -1.23264 D47 0.93903 0.00025 0.00000 0.00195 0.00195 0.94099 D48 2.98951 0.00031 0.00000 0.00319 0.00320 2.99270 D49 3.09519 -0.00014 0.00000 -0.00635 -0.00635 3.08884 D50 0.97078 0.00044 0.00000 -0.00080 -0.00079 0.96999 D51 -1.07501 -0.00047 0.00000 -0.00843 -0.00844 -1.08345 Item Value Threshold Converged? Maximum Force 0.020898 0.000450 NO RMS Force 0.003148 0.000300 NO Maximum Displacement 0.118502 0.001800 NO RMS Displacement 0.029705 0.001200 NO Predicted change in Energy=-1.388861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276157 1.539288 -1.308782 2 6 0 -2.416456 1.211426 -0.278899 3 1 0 -2.008590 1.967360 0.391660 4 1 0 -3.485426 1.125264 -0.088675 5 6 0 -1.749214 -0.135892 -0.059249 6 6 0 -0.269693 -0.110779 -0.456335 7 1 0 -0.219146 0.138395 -1.519055 8 1 0 0.128446 -1.123728 -0.348292 9 6 0 0.607267 0.853470 0.333522 10 1 0 0.566261 0.633945 1.401958 11 1 0 0.253676 1.878628 0.207282 12 6 0 2.050521 0.827875 -0.109343 13 1 0 2.161004 0.942703 -1.187394 14 1 0 2.654181 1.575016 0.403582 15 6 0 -1.939848 -0.607860 1.377387 16 1 0 -1.510492 0.095257 2.091677 17 1 0 -1.462338 -1.578057 1.531210 18 1 0 -3.003235 -0.707691 1.591342 19 8 0 -2.428553 -1.029273 -0.946700 20 1 0 -2.049752 -1.903591 -0.839194 21 8 0 2.594191 -0.472044 0.241249 22 8 0 3.826381 -0.588107 -0.171182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089879 0.000000 3 H 1.773793 1.089697 0.000000 4 H 1.767034 1.089176 1.766604 0.000000 5 C 2.155279 1.519449 2.166625 2.146115 0.000000 6 C 2.734096 2.527509 2.839282 3.464666 1.532087 7 H 2.497601 2.741816 3.193440 3.699795 2.132458 8 H 3.714338 3.454604 3.830049 4.264438 2.141255 9 C 3.388457 3.105816 2.843737 4.123379 2.585751 10 H 4.030768 3.472084 3.070595 4.345060 2.844152 11 H 2.968780 2.794841 2.271501 3.825706 2.853226 12 C 4.545866 4.486619 4.245682 5.543967 3.920376 13 H 4.478732 4.674475 4.574806 5.755230 4.210212 14 H 5.219358 5.129263 4.679264 6.175708 4.746716 15 C 3.455265 2.506041 2.758286 2.746246 1.524145 16 H 3.772876 2.772406 2.577388 3.116924 2.176442 17 H 4.294845 3.459488 3.763901 3.744977 2.166033 18 H 3.740091 2.743196 3.095877 2.532724 2.150343 19 O 2.598429 2.338127 3.308683 2.548571 1.430804 20 H 3.482124 3.186179 4.062137 3.434879 1.955351 21 O 5.492571 5.311422 5.211421 6.294599 4.366745 22 O 6.562081 6.497918 6.394849 7.510323 5.595023 6 7 8 9 10 6 C 0.000000 7 H 1.092710 0.000000 8 H 1.093734 1.756263 0.000000 9 C 1.524044 2.150891 2.145565 0.000000 10 H 2.169490 3.065086 2.518823 1.091525 0.000000 11 H 2.161491 2.496439 3.055893 1.091748 1.753338 12 C 2.526830 2.759358 2.749587 1.509890 2.127126 13 H 2.748192 2.534171 3.017536 2.176062 3.056677 14 H 3.482873 3.743851 3.771985 2.171496 2.498355 15 C 2.529633 3.450665 2.742613 3.116558 2.797010 16 H 2.841548 3.834947 3.182057 2.854977 2.253619 17 H 2.743291 3.714277 2.503904 3.410285 3.004144 18 H 3.467209 4.259294 3.707114 4.129777 3.818004 19 O 2.396823 2.563692 2.627785 3.794718 4.153480 20 H 2.555262 2.825427 2.365104 4.004547 4.278479 21 O 2.969675 3.374339 2.617661 2.390265 2.585141 22 O 4.133640 4.325604 3.740719 3.563083 3.820544 11 12 13 14 15 11 H 0.000000 12 C 2.105465 0.000000 13 H 2.541451 1.089764 0.000000 14 H 2.427579 1.088906 1.781641 0.000000 15 C 3.516151 4.493857 5.079304 5.178643 0.000000 16 H 3.137458 4.249945 4.995033 4.731158 1.090381 17 H 4.079971 4.562906 5.183980 5.306519 1.092227 18 H 4.383165 5.548941 6.092170 6.215133 1.089282 19 O 4.120911 4.920596 5.001065 5.868540 2.412012 20 H 4.550393 4.980546 5.094419 5.980985 2.569870 21 O 3.317351 1.451992 2.056740 2.054362 4.676191 22 O 4.358008 2.272115 2.479828 2.526559 5.970582 16 17 18 19 20 16 H 0.000000 17 H 1.765339 0.000000 18 H 1.767298 1.770739 0.000000 19 O 3.367364 2.715653 2.622086 0.000000 20 H 3.588342 2.463705 2.871727 0.958895 0.000000 21 O 4.538098 4.398033 5.762764 5.191308 4.978242 22 O 5.836927 5.643464 7.054391 6.318247 6.058521 21 22 21 O 0.000000 22 O 1.304554 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 -2.270458 1.536824 -1.307422 2 6 0 -2.407713 1.211699 -0.276263 3 1 0 -1.996945 1.968930 0.391052 4 1 0 -3.476139 1.127043 -0.082342 5 6 0 -1.741042 -0.135701 -0.055381 6 6 0 -0.262800 -0.113012 -0.457345 7 1 0 -0.215478 0.133430 -1.520850 8 1 0 0.134725 -1.126067 -0.348038 9 6 0 0.617647 0.852385 0.327213 10 1 0 0.579914 0.635598 1.396328 11 1 0 0.264623 1.877560 0.199534 12 6 0 2.059426 0.824287 -0.120282 13 1 0 2.166505 0.936287 -1.198974 14 1 0 2.665465 1.572139 0.388785 15 6 0 -1.927443 -0.603858 1.383056 16 1 0 -1.495093 0.100647 2.094165 17 1 0 -1.450359 -1.574122 1.537775 18 1 0 -2.990222 -0.702127 1.600724 19 8 0 -2.424119 -1.030667 -0.938355 20 1 0 -2.045803 -1.905074 -0.829874 21 8 0 2.602997 -0.475265 0.231822 22 8 0 3.833725 -0.593552 -0.184323 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3817059 0.6684201 0.6452016 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 482.7995954803 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 = 482.7850006176 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001677 -0.000867 0.000316 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045137951 A.U. after 15 cycles NFock= 15 Conv=0.43D-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 -0.000082995 0.000237406 -0.000009322 2 6 -0.000254044 0.000665458 0.000165789 3 1 -0.000459873 0.000037830 -0.000145072 4 1 -0.000044827 0.000236712 -0.000050079 5 6 -0.001398129 -0.001121181 -0.002038902 6 6 0.000219319 0.000317254 0.000214804 7 1 0.000204495 -0.000089313 -0.000042232 8 1 0.000135360 -0.000054686 -0.000224190 9 6 0.000313791 0.001221575 -0.000517799 10 1 0.000130516 0.000129538 -0.000132390 11 1 -0.000114373 -0.000233218 0.000126467 12 6 -0.000413669 -0.002638471 0.001807003 13 1 -0.000055476 0.000262248 -0.000065753 14 1 0.000225021 0.000185764 -0.000162501 15 6 -0.000184103 -0.000092471 0.000949487 16 1 -0.000416565 -0.000320045 0.000091528 17 1 -0.000028116 -0.000061630 0.000204802 18 1 0.000041865 -0.000069001 0.000216461 19 8 0.000879742 0.000042899 0.001337175 20 1 -0.000551162 -0.000144403 -0.000548214 21 8 0.004867734 0.002916541 -0.002876001 22 8 -0.003014511 -0.001428804 0.001698939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867734 RMS 0.001102090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004551448 RMS 0.000756388 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.39D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 5.0454D-01 2.9410D-01 Trust test= 9.24D-01 RLast= 9.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00281 0.00286 0.00357 0.00486 Eigenvalues --- 0.00822 0.01115 0.03203 0.03539 0.04093 Eigenvalues --- 0.04741 0.04832 0.05354 0.05446 0.05451 Eigenvalues --- 0.05542 0.05623 0.05722 0.06013 0.06679 Eigenvalues --- 0.08378 0.08750 0.11326 0.12215 0.12505 Eigenvalues --- 0.13528 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16190 0.16225 0.16611 Eigenvalues --- 0.21882 0.21958 0.22335 0.24777 0.28192 Eigenvalues --- 0.28828 0.29174 0.29955 0.32162 0.33881 Eigenvalues --- 0.33964 0.34005 0.34063 0.34145 0.34219 Eigenvalues --- 0.34304 0.34324 0.34338 0.34357 0.34369 Eigenvalues --- 0.35454 0.36520 0.38899 0.53292 0.57089 RFO step: Lambda=-2.13231688D-04 EMin= 2.30003509D-03 Quartic linear search produced a step of -0.07316. Iteration 1 RMS(Cart)= 0.01353025 RMS(Int)= 0.00009131 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00007 0.00064 -0.00116 -0.00051 2.05906 R2 2.05923 -0.00023 0.00061 -0.00190 -0.00129 2.05793 R3 2.05824 0.00002 0.00065 -0.00132 -0.00067 2.05758 R4 2.87134 0.00142 0.00159 0.00115 0.00274 2.87408 R5 2.89522 0.00247 0.00204 0.00390 0.00594 2.90117 R6 2.88022 0.00162 0.00168 0.00168 0.00336 2.88357 R7 2.70383 -0.00058 0.00177 -0.00508 -0.00331 2.70052 R8 2.06492 0.00003 0.00068 -0.00134 -0.00066 2.06427 R9 2.06686 0.00008 0.00064 -0.00112 -0.00048 2.06637 R10 2.88003 0.00131 0.00175 0.00054 0.00229 2.88231 R11 2.06268 -0.00016 0.00067 -0.00185 -0.00117 2.06151 R12 2.06310 -0.00020 0.00070 -0.00199 -0.00130 2.06181 R13 2.85328 0.00143 0.00155 0.00113 0.00268 2.85596 R14 2.05936 0.00009 0.00063 -0.00108 -0.00045 2.05891 R15 2.05773 0.00017 0.00068 -0.00095 -0.00027 2.05746 R16 2.74387 -0.00092 0.00190 -0.00632 -0.00442 2.73945 R17 2.06052 -0.00031 0.00063 -0.00216 -0.00153 2.05899 R18 2.06401 0.00007 0.00067 -0.00122 -0.00054 2.06347 R19 2.05844 0.00001 0.00066 -0.00135 -0.00070 2.05775 R20 1.81205 -0.00015 0.00117 -0.00269 -0.00152 1.81053 R21 2.46525 -0.00326 0.00248 -0.01007 -0.00759 2.45766 A1 1.90141 -0.00027 -0.00015 -0.00066 -0.00081 1.90060 A2 1.89144 -0.00023 -0.00038 -0.00065 -0.00104 1.89040 A3 1.92497 0.00023 0.00020 0.00115 0.00136 1.92633 A4 1.89099 -0.00037 -0.00019 -0.00225 -0.00243 1.88856 A5 1.94100 0.00042 0.00038 0.00169 0.00207 1.94307 A6 1.91303 0.00020 0.00010 0.00059 0.00069 1.91372 A7 1.95203 0.00015 0.00039 0.00171 0.00211 1.95414 A8 1.93469 -0.00026 0.00016 -0.00166 -0.00150 1.93319 A9 1.82916 0.00005 -0.00061 0.00025 -0.00036 1.82880 A10 1.94998 0.00030 0.00050 0.00171 0.00221 1.95218 A11 1.88387 -0.00006 -0.00025 0.00040 0.00015 1.88402 A12 1.90911 -0.00020 -0.00031 -0.00258 -0.00289 1.90623 A13 1.87599 -0.00055 -0.00029 -0.00051 -0.00080 1.87519 A14 1.88677 -0.00063 -0.00001 -0.00137 -0.00139 1.88538 A15 2.01720 0.00223 0.00118 0.00819 0.00937 2.02657 A16 1.86547 0.00021 -0.00045 -0.00283 -0.00328 1.86218 A17 1.91044 -0.00075 -0.00024 -0.00287 -0.00311 1.90733 A18 1.90213 -0.00063 -0.00032 -0.00138 -0.00171 1.90042 A19 1.93739 -0.00002 0.00010 -0.00020 -0.00009 1.93730 A20 1.92603 -0.00029 0.00003 -0.00122 -0.00119 1.92484 A21 1.96848 0.00059 0.00060 0.00165 0.00225 1.97073 A22 1.86489 0.00004 -0.00031 -0.00056 -0.00087 1.86402 A23 1.89611 -0.00036 -0.00021 -0.00182 -0.00203 1.89408 A24 1.86668 0.00002 -0.00027 0.00210 0.00183 1.86851 A25 1.96631 -0.00053 0.00028 -0.00375 -0.00348 1.96283 A26 1.96072 -0.00010 0.00012 -0.00027 -0.00016 1.96056 A27 1.87786 0.00163 0.00031 0.00735 0.00765 1.88551 A28 1.91504 0.00001 -0.00028 -0.00274 -0.00303 1.91201 A29 1.87050 -0.00039 -0.00018 0.00038 0.00020 1.87070 A30 1.86812 -0.00061 -0.00029 -0.00051 -0.00081 1.86731 A31 1.94823 0.00046 0.00039 0.00197 0.00235 1.95059 A32 1.93171 0.00018 0.00036 0.00050 0.00086 1.93257 A33 1.91306 0.00017 0.00015 0.00027 0.00041 1.91348 A34 1.88429 -0.00025 -0.00030 -0.00008 -0.00038 1.88391 A35 1.89108 -0.00037 -0.00025 -0.00205 -0.00230 1.88878 A36 1.89413 -0.00021 -0.00038 -0.00073 -0.00112 1.89301 A37 1.88832 0.00141 0.00086 0.00631 0.00716 1.89549 A38 1.93582 0.00455 0.00107 0.01460 0.01567 1.95150 D1 0.95453 -0.00011 -0.00007 -0.01454 -0.01461 0.93992 D2 -3.13987 0.00020 0.00101 -0.01228 -0.01127 3.13205 D3 -1.08205 -0.00014 0.00039 -0.01602 -0.01563 -1.09768 D4 -1.15699 -0.00020 -0.00027 -0.01561 -0.01589 -1.17288 D5 1.03180 0.00011 0.00081 -0.01335 -0.01254 1.01925 D6 3.08961 -0.00023 0.00018 -0.01709 -0.01691 3.07271 D7 3.03564 -0.00013 -0.00035 -0.01427 -0.01462 3.02102 D8 -1.05876 0.00018 0.00073 -0.01201 -0.01128 -1.07004 D9 0.99906 -0.00016 0.00011 -0.01575 -0.01564 0.98342 D10 -1.05810 -0.00020 0.00019 -0.00581 -0.00563 -1.06372 D11 -3.06603 0.00015 0.00086 -0.00158 -0.00071 -3.06674 D12 1.08078 -0.00008 0.00047 -0.00437 -0.00390 1.07688 D13 3.04476 -0.00020 -0.00072 -0.00624 -0.00696 3.03780 D14 1.03683 0.00014 -0.00004 -0.00200 -0.00204 1.03478 D15 -1.09955 -0.00008 -0.00044 -0.00479 -0.00523 -1.10478 D16 0.94513 -0.00009 -0.00048 -0.00435 -0.00483 0.94031 D17 -1.06280 0.00025 0.00020 -0.00011 0.00009 -1.06271 D18 3.08401 0.00002 -0.00020 -0.00290 -0.00310 3.08091 D19 -1.04591 -0.00004 -0.00074 0.01409 0.01335 -1.03255 D20 3.13801 -0.00015 -0.00087 0.01254 0.01167 -3.13350 D21 1.04938 -0.00010 -0.00071 0.01296 0.01225 1.06164 D22 1.14403 0.00019 0.00028 0.01636 0.01664 1.16067 D23 -0.95524 0.00008 0.00015 0.01481 0.01496 -0.94028 D24 -3.04386 0.00012 0.00031 0.01523 0.01554 -3.02832 D25 -3.05437 0.00016 0.00008 0.01624 0.01632 -3.03806 D26 1.12955 0.00005 -0.00005 0.01469 0.01464 1.14418 D27 -0.95908 0.00010 0.00011 0.01511 0.01522 -0.94386 D28 -3.12985 0.00019 0.00001 0.00242 0.00244 -3.12741 D29 1.07039 0.00002 0.00000 0.00011 0.00011 1.07050 D30 -1.05470 -0.00019 -0.00027 -0.00067 -0.00094 -1.05564 D31 1.00978 -0.00006 0.00027 -0.00888 -0.00860 1.00118 D32 -1.05440 0.00009 0.00057 -0.00728 -0.00671 -1.06111 D33 -3.14091 -0.00012 0.00050 -0.01021 -0.00970 3.13257 D34 3.13026 0.00022 0.00055 -0.00599 -0.00544 3.12482 D35 1.06608 0.00037 0.00085 -0.00439 -0.00354 1.06254 D36 -1.02044 0.00015 0.00078 -0.00731 -0.00653 -1.02697 D37 -1.11840 -0.00030 -0.00029 -0.01177 -0.01206 -1.13046 D38 3.10060 -0.00016 0.00001 -0.01017 -0.01017 3.09044 D39 1.01409 -0.00037 -0.00007 -0.01309 -0.01316 1.00093 D40 0.88787 0.00020 0.00013 0.00080 0.00092 0.88879 D41 3.06149 -0.00028 0.00007 -0.00604 -0.00596 3.05553 D42 -1.16998 -0.00006 -0.00002 -0.00219 -0.00221 -1.17219 D43 3.04341 0.00031 0.00051 0.00035 0.00085 3.04426 D44 -1.06615 -0.00017 0.00046 -0.00649 -0.00603 -1.07218 D45 0.98556 0.00005 0.00037 -0.00264 -0.00227 0.98329 D46 -1.23264 0.00019 -0.00009 -0.00013 -0.00022 -1.23286 D47 0.94099 -0.00029 -0.00014 -0.00696 -0.00710 0.93388 D48 2.99270 -0.00007 -0.00023 -0.00312 -0.00335 2.98935 D49 3.08884 -0.00015 0.00046 -0.00569 -0.00523 3.08361 D50 0.96999 -0.00021 0.00006 -0.00553 -0.00548 0.96451 D51 -1.08345 0.00028 0.00062 -0.00227 -0.00165 -1.08510 Item Value Threshold Converged? Maximum Force 0.004551 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.050235 0.001800 NO RMS Displacement 0.013518 0.001200 NO Predicted change in Energy=-1.149048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276083 1.551191 -1.297810 2 6 0 -2.426498 1.211597 -0.273459 3 1 0 -2.035174 1.964774 0.408844 4 1 0 -3.496937 1.117018 -0.098105 5 6 0 -1.752021 -0.134350 -0.057496 6 6 0 -0.269335 -0.103910 -0.454547 7 1 0 -0.220087 0.142176 -1.517689 8 1 0 0.130439 -1.116048 -0.347539 9 6 0 0.615389 0.861589 0.327421 10 1 0 0.573635 0.651140 1.397018 11 1 0 0.266736 1.886783 0.193885 12 6 0 2.060527 0.823857 -0.113269 13 1 0 2.169652 0.930134 -1.192094 14 1 0 2.666267 1.575650 0.390009 15 6 0 -1.945709 -0.612246 1.378658 16 1 0 -1.535354 0.095194 2.098592 17 1 0 -1.454311 -1.574703 1.535293 18 1 0 -3.008405 -0.730047 1.584896 19 8 0 -2.427433 -1.027314 -0.945543 20 1 0 -2.050730 -1.902369 -0.843994 21 8 0 2.605869 -0.470109 0.246940 22 8 0 3.832590 -0.608399 -0.162244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089607 0.000000 3 H 1.772500 1.089012 0.000000 4 H 1.765867 1.088823 1.764211 0.000000 5 C 2.157329 1.520899 2.168864 2.147628 0.000000 6 C 2.734500 2.533122 2.853609 3.469169 1.535231 7 H 2.502157 2.749549 3.213710 3.701795 2.134350 8 H 3.715983 3.458518 3.841023 4.266926 2.142781 9 C 3.387852 3.120359 2.872130 4.142167 2.597054 10 H 4.024063 3.479283 3.083505 4.361421 2.853294 11 H 2.967103 2.815634 2.313240 3.852666 2.867673 12 C 4.553937 4.506595 4.283580 5.565212 3.931513 13 H 4.490150 4.695499 4.616713 5.774251 4.219000 14 H 5.222658 5.148688 4.717554 6.199491 4.758743 15 C 3.457324 2.507400 2.754918 2.752725 1.525922 16 H 3.768840 2.768957 2.569124 3.117276 2.179072 17 H 4.298023 3.461243 3.759546 3.753089 2.168001 18 H 3.748378 2.749924 3.097150 2.546135 2.151931 19 O 2.606854 2.337611 3.307691 2.541683 1.429053 20 H 3.490532 3.188024 4.065051 3.429951 1.957983 21 O 5.505030 5.331385 5.243486 6.315241 4.381395 22 O 6.577935 6.519275 6.432575 7.530150 5.605674 6 7 8 9 10 6 C 0.000000 7 H 1.092362 0.000000 8 H 1.093477 1.753638 0.000000 9 C 1.525253 2.149420 2.145180 0.000000 10 H 2.170021 3.063423 2.522470 1.090904 0.000000 11 H 2.161179 2.492014 3.054294 1.091061 1.751722 12 C 2.530905 2.763745 2.746517 1.511309 2.126417 13 H 2.749887 2.537271 3.009738 2.174709 3.054278 14 H 3.485965 3.745024 3.770894 2.172533 2.499579 15 C 2.535602 3.454815 2.746627 3.136322 2.818435 16 H 2.856741 3.848328 3.197739 2.889655 2.291095 17 H 2.743513 3.713716 2.503369 3.417329 3.014310 18 H 3.471870 4.261634 3.706163 4.152882 3.843694 19 O 2.398154 2.562700 2.628344 3.800942 4.160674 20 H 2.561151 2.825824 2.371132 4.014956 4.292999 21 O 2.982110 3.387453 2.626480 2.396227 2.590338 22 O 4.143156 4.338754 3.741386 3.570857 3.826033 11 12 13 14 15 11 H 0.000000 12 C 2.107568 0.000000 13 H 2.541103 1.089526 0.000000 14 H 2.427554 1.088762 1.779429 0.000000 15 C 3.541715 4.509786 5.091552 5.199485 0.000000 16 H 3.175725 4.284115 5.025218 4.771229 1.089573 17 H 4.091854 4.563435 5.181309 5.311833 1.091939 18 H 4.416928 5.567087 6.105747 6.240665 1.088914 19 O 4.129020 4.925576 5.002557 5.874087 2.409616 20 H 4.561306 4.986853 5.094690 5.989110 2.572086 21 O 3.321038 1.449653 2.054698 2.051644 4.692318 22 O 4.366701 2.279027 2.488582 2.536802 5.980229 16 17 18 19 20 16 H 0.000000 17 H 1.764209 0.000000 18 H 1.764876 1.769495 0.000000 19 O 3.364906 2.720505 2.613239 0.000000 20 H 3.593701 2.474690 2.861990 0.958091 0.000000 21 O 4.571424 4.400573 5.777349 5.202559 4.992537 22 O 5.866963 5.636196 7.061623 6.322732 6.062392 21 22 21 O 0.000000 22 O 1.300539 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 -2.275376 1.555935 -1.284895 2 6 0 -2.421969 1.210334 -0.262000 3 1 0 -2.029096 1.960001 0.423271 4 1 0 -3.491710 1.113646 -0.083563 5 6 0 -1.745396 -0.136127 -0.056028 6 6 0 -0.264097 -0.101882 -0.457919 7 1 0 -0.218709 0.150329 -1.519797 8 1 0 0.137065 -1.114201 -0.358059 9 6 0 0.622295 0.860045 0.326557 10 1 0 0.584385 0.643441 1.395068 11 1 0 0.272149 1.885624 0.200071 12 6 0 2.065966 0.826329 -0.119236 13 1 0 2.171320 0.938886 -1.197799 14 1 0 2.672647 1.575859 0.386280 15 6 0 -1.933722 -0.622428 1.378017 16 1 0 -1.521645 0.081309 2.100592 17 1 0 -1.440818 -1.585255 1.527477 18 1 0 -2.995592 -0.742506 1.587177 19 8 0 -2.422910 -1.024698 -0.946875 20 1 0 -2.044976 -1.899929 -0.851611 21 8 0 2.613841 -0.469109 0.231714 22 8 0 3.839307 -0.603788 -0.182409 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3738700 0.6653006 0.6419110 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 482.2076576584 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 = 482.1930872054 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003782 0.000154 -0.000398 Ang= -0.44 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) = -462.045243815 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033971 0.000178782 -0.000250756 2 6 0.000220910 0.000142384 -0.000016007 3 1 0.000207521 0.000229280 0.000173809 4 1 -0.000249036 -0.000065057 0.000027740 5 6 -0.000574889 -0.000533344 -0.000620084 6 6 0.000054966 0.000125297 0.000166301 7 1 -0.000070702 0.000050258 -0.000327339 8 1 0.000057968 -0.000315252 -0.000002112 9 6 -0.000065922 -0.000162072 0.000066329 10 1 -0.000164570 -0.000038788 0.000435686 11 1 -0.000007813 0.000277967 -0.000020002 12 6 0.000378101 -0.000850672 0.000097964 13 1 0.000093470 0.000262478 -0.000448371 14 1 0.000125216 0.000465217 0.000062241 15 6 0.000335208 0.000078938 0.000300177 16 1 0.000173503 0.000157997 0.000278241 17 1 0.000072369 -0.000245376 0.000085486 18 1 -0.000271763 0.000021277 -0.000002162 19 8 0.000081992 0.000516728 -0.000012054 20 1 0.000135383 -0.000575966 -0.000064147 21 8 0.000044239 0.000088500 -0.000007292 22 8 -0.000542180 0.000191426 0.000076353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850672 RMS 0.000269849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580252 RMS 0.000196559 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-04 DEPred=-1.15D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 5.0454D-01 2.2445D-01 Trust test= 9.21D-01 RLast= 7.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00278 0.00294 0.00362 0.00485 Eigenvalues --- 0.00819 0.01115 0.03150 0.03533 0.04090 Eigenvalues --- 0.04775 0.04831 0.05306 0.05358 0.05430 Eigenvalues --- 0.05524 0.05616 0.05711 0.06021 0.06787 Eigenvalues --- 0.08397 0.08859 0.11353 0.12274 0.12569 Eigenvalues --- 0.13584 0.15716 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16089 0.16234 0.16653 Eigenvalues --- 0.21927 0.21992 0.22962 0.26099 0.28599 Eigenvalues --- 0.28925 0.29296 0.29814 0.31533 0.33877 Eigenvalues --- 0.33961 0.34005 0.34072 0.34131 0.34220 Eigenvalues --- 0.34305 0.34328 0.34352 0.34358 0.34387 Eigenvalues --- 0.35355 0.37283 0.38922 0.53511 0.54980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.32522526D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92460 0.07540 Iteration 1 RMS(Cart)= 0.00539253 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00029 0.00004 0.00067 0.00071 2.05977 R2 2.05793 0.00034 0.00010 0.00069 0.00078 2.05872 R3 2.05758 0.00025 0.00005 0.00056 0.00061 2.05818 R4 2.87408 0.00038 -0.00021 0.00160 0.00140 2.87548 R5 2.90117 -0.00012 -0.00045 0.00058 0.00013 2.90129 R6 2.88357 0.00058 -0.00025 0.00238 0.00212 2.88570 R7 2.70052 -0.00002 0.00025 -0.00062 -0.00037 2.70014 R8 2.06427 0.00033 0.00005 0.00076 0.00081 2.06508 R9 2.06637 0.00031 0.00004 0.00076 0.00079 2.06716 R10 2.88231 0.00020 -0.00017 0.00098 0.00081 2.88312 R11 2.06151 0.00044 0.00009 0.00098 0.00107 2.06258 R12 2.06181 0.00027 0.00010 0.00049 0.00059 2.06239 R13 2.85596 0.00016 -0.00020 0.00089 0.00069 2.85665 R14 2.05891 0.00048 0.00003 0.00119 0.00123 2.06013 R15 2.05746 0.00042 0.00002 0.00106 0.00108 2.05854 R16 2.73945 -0.00042 0.00033 -0.00182 -0.00149 2.73796 R17 2.05899 0.00035 0.00012 0.00068 0.00079 2.05979 R18 2.06347 0.00026 0.00004 0.00060 0.00064 2.06411 R19 2.05775 0.00026 0.00005 0.00057 0.00063 2.05838 R20 1.81053 0.00057 0.00011 0.00070 0.00081 1.81134 R21 2.45766 -0.00056 0.00057 -0.00214 -0.00156 2.45610 A1 1.90060 -0.00006 0.00006 -0.00053 -0.00047 1.90013 A2 1.89040 -0.00005 0.00008 -0.00041 -0.00033 1.89007 A3 1.92633 0.00018 -0.00010 0.00126 0.00116 1.92749 A4 1.88856 0.00007 0.00018 0.00002 0.00020 1.88876 A5 1.94307 -0.00008 -0.00016 -0.00013 -0.00029 1.94278 A6 1.91372 -0.00007 -0.00005 -0.00024 -0.00029 1.91343 A7 1.95414 -0.00016 -0.00016 -0.00211 -0.00227 1.95187 A8 1.93319 0.00008 0.00011 -0.00058 -0.00047 1.93271 A9 1.82880 0.00006 0.00003 0.00175 0.00178 1.83058 A10 1.95218 -0.00014 -0.00017 -0.00165 -0.00182 1.95036 A11 1.88402 0.00005 -0.00001 0.00095 0.00094 1.88496 A12 1.90623 0.00012 0.00022 0.00204 0.00226 1.90849 A13 1.87519 0.00011 0.00006 -0.00028 -0.00022 1.87497 A14 1.88538 0.00012 0.00010 0.00002 0.00013 1.88551 A15 2.02657 -0.00053 -0.00071 -0.00088 -0.00159 2.02498 A16 1.86218 -0.00008 0.00025 -0.00017 0.00008 1.86226 A17 1.90733 0.00020 0.00023 0.00037 0.00060 1.90793 A18 1.90042 0.00021 0.00013 0.00097 0.00110 1.90152 A19 1.93730 -0.00005 0.00001 -0.00004 -0.00003 1.93726 A20 1.92484 0.00007 0.00009 -0.00014 -0.00005 1.92479 A21 1.97073 -0.00006 -0.00017 0.00021 0.00004 1.97076 A22 1.86402 -0.00003 0.00007 -0.00058 -0.00052 1.86350 A23 1.89408 0.00014 0.00015 0.00110 0.00125 1.89533 A24 1.86851 -0.00007 -0.00014 -0.00059 -0.00073 1.86778 A25 1.96283 0.00010 0.00026 -0.00037 -0.00010 1.96273 A26 1.96056 -0.00001 0.00001 -0.00067 -0.00065 1.95990 A27 1.88551 -0.00041 -0.00058 -0.00013 -0.00071 1.88481 A28 1.91201 -0.00013 0.00023 -0.00183 -0.00161 1.91040 A29 1.87070 0.00022 -0.00002 0.00165 0.00163 1.87233 A30 1.86731 0.00026 0.00006 0.00162 0.00168 1.86899 A31 1.95059 0.00010 -0.00018 0.00101 0.00083 1.95142 A32 1.93257 0.00009 -0.00006 0.00065 0.00058 1.93315 A33 1.91348 -0.00013 -0.00003 -0.00074 -0.00077 1.91271 A34 1.88391 -0.00008 0.00003 -0.00035 -0.00032 1.88359 A35 1.88878 0.00001 0.00017 -0.00034 -0.00016 1.88861 A36 1.89301 0.00001 0.00008 -0.00028 -0.00020 1.89281 A37 1.89549 0.00029 -0.00054 0.00285 0.00231 1.89780 A38 1.95150 -0.00039 -0.00118 0.00116 -0.00002 1.95147 D1 0.93992 0.00010 0.00110 0.00365 0.00475 0.94467 D2 3.13205 -0.00014 0.00085 -0.00056 0.00029 3.13234 D3 -1.09768 0.00008 0.00118 0.00255 0.00373 -1.09395 D4 -1.17288 0.00011 0.00120 0.00355 0.00475 -1.16813 D5 1.01925 -0.00013 0.00095 -0.00066 0.00028 1.01954 D6 3.07271 0.00008 0.00127 0.00245 0.00373 3.07643 D7 3.02102 0.00011 0.00110 0.00377 0.00487 3.02589 D8 -1.07004 -0.00013 0.00085 -0.00044 0.00041 -1.06963 D9 0.98342 0.00008 0.00118 0.00267 0.00385 0.98727 D10 -1.06372 -0.00004 0.00042 -0.00478 -0.00436 -1.06808 D11 -3.06674 -0.00006 0.00005 -0.00445 -0.00440 -3.07114 D12 1.07688 -0.00006 0.00029 -0.00513 -0.00483 1.07205 D13 3.03780 0.00008 0.00052 -0.00111 -0.00059 3.03721 D14 1.03478 0.00006 0.00015 -0.00078 -0.00063 1.03416 D15 -1.10478 0.00006 0.00039 -0.00145 -0.00106 -1.10584 D16 0.94031 -0.00002 0.00036 -0.00325 -0.00289 0.93742 D17 -1.06271 -0.00004 -0.00001 -0.00292 -0.00293 -1.06564 D18 3.08091 -0.00004 0.00023 -0.00359 -0.00336 3.07755 D19 -1.03255 0.00013 -0.00101 -0.00378 -0.00479 -1.03734 D20 -3.13350 0.00010 -0.00088 -0.00447 -0.00535 -3.13885 D21 1.06164 0.00012 -0.00092 -0.00405 -0.00497 1.05666 D22 1.16067 -0.00012 -0.00125 -0.00825 -0.00950 1.15117 D23 -0.94028 -0.00015 -0.00113 -0.00893 -0.01006 -0.95034 D24 -3.02832 -0.00013 -0.00117 -0.00851 -0.00968 -3.03801 D25 -3.03806 -0.00006 -0.00123 -0.00676 -0.00799 -3.04604 D26 1.14418 -0.00009 -0.00110 -0.00744 -0.00854 1.13564 D27 -0.94386 -0.00007 -0.00115 -0.00702 -0.00817 -0.95203 D28 -3.12741 -0.00011 -0.00018 -0.00151 -0.00169 -3.12910 D29 1.07050 0.00001 -0.00001 -0.00044 -0.00045 1.07006 D30 -1.05564 0.00007 0.00007 -0.00023 -0.00016 -1.05581 D31 1.00118 -0.00004 0.00065 -0.00426 -0.00361 0.99757 D32 -1.06111 -0.00001 0.00051 -0.00342 -0.00292 -1.06403 D33 3.13257 0.00006 0.00073 -0.00271 -0.00198 3.13059 D34 3.12482 -0.00012 0.00041 -0.00497 -0.00456 3.12026 D35 1.06254 -0.00009 0.00027 -0.00414 -0.00387 1.05867 D36 -1.02697 -0.00002 0.00049 -0.00342 -0.00293 -1.02990 D37 -1.13046 0.00001 0.00091 -0.00443 -0.00352 -1.13399 D38 3.09044 0.00004 0.00077 -0.00360 -0.00283 3.08761 D39 1.00093 0.00011 0.00099 -0.00288 -0.00189 0.99904 D40 0.88879 0.00005 -0.00007 -0.00048 -0.00055 0.88824 D41 3.05553 -0.00006 0.00045 -0.00373 -0.00328 3.05225 D42 -1.17219 -0.00001 0.00017 -0.00221 -0.00205 -1.17423 D43 3.04426 0.00005 -0.00006 0.00041 0.00034 3.04461 D44 -1.07218 -0.00006 0.00045 -0.00284 -0.00238 -1.07457 D45 0.98329 -0.00001 0.00017 -0.00132 -0.00115 0.98214 D46 -1.23286 0.00004 0.00002 -0.00003 -0.00002 -1.23288 D47 0.93388 -0.00006 0.00054 -0.00328 -0.00274 0.93114 D48 2.98935 -0.00001 0.00025 -0.00176 -0.00151 2.98784 D49 3.08361 0.00000 0.00039 -0.00405 -0.00366 3.07996 D50 0.96451 0.00000 0.00041 -0.00448 -0.00407 0.96044 D51 -1.08510 -0.00010 0.00012 -0.00400 -0.00388 -1.08897 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.022618 0.001800 NO RMS Displacement 0.005397 0.001200 NO Predicted change in Energy=-1.053944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276664 1.553030 -1.296803 2 6 0 -2.423534 1.212352 -0.271898 3 1 0 -2.026595 1.963980 0.409532 4 1 0 -3.493840 1.121017 -0.092071 5 6 0 -1.752441 -0.136620 -0.059076 6 6 0 -0.269829 -0.105855 -0.456640 7 1 0 -0.221266 0.139155 -1.520503 8 1 0 0.130796 -1.117996 -0.348567 9 6 0 0.612840 0.862431 0.325040 10 1 0 0.567662 0.655472 1.395754 11 1 0 0.264198 1.887422 0.187444 12 6 0 2.059285 0.824658 -0.112600 13 1 0 2.170545 0.927909 -1.192157 14 1 0 2.662487 1.580873 0.388336 15 6 0 -1.942879 -0.614404 1.378743 16 1 0 -1.523385 0.088918 2.098081 17 1 0 -1.458924 -1.581436 1.532716 18 1 0 -3.005945 -0.723481 1.589568 19 8 0 -2.429443 -1.027601 -0.947585 20 1 0 -2.054303 -1.904194 -0.849515 21 8 0 2.604369 -0.466563 0.254606 22 8 0 3.829894 -0.607460 -0.154642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089982 0.000000 3 H 1.772848 1.089427 0.000000 4 H 1.766219 1.089144 1.764936 0.000000 5 C 2.159096 1.521638 2.169625 2.148304 0.000000 6 C 2.735902 2.531846 2.849684 3.468771 1.535299 7 H 2.504745 2.749681 3.211578 3.703270 2.134553 8 H 3.718789 3.458468 3.837659 4.268132 2.143242 9 C 3.384750 3.114217 2.861322 4.135899 2.596190 10 H 4.018167 3.469644 3.068387 4.350420 2.850757 11 H 2.961552 2.809024 2.302806 3.845563 2.867813 12 C 4.553386 4.502372 4.273768 5.561065 3.931435 13 H 4.492148 4.693968 4.610296 5.773450 4.219824 14 H 5.218782 5.141918 4.704754 6.192141 4.758313 15 C 3.459440 2.508522 2.755802 2.753263 1.527045 16 H 3.773101 2.772936 2.572990 3.121647 2.180977 17 H 4.301134 3.462998 3.762150 3.752874 2.169665 18 H 3.747731 2.748037 3.094198 2.543250 2.152604 19 O 2.608629 2.339652 3.309623 2.545860 1.428855 20 H 3.493123 3.191055 4.068014 3.434806 1.959651 21 O 5.505462 5.326891 5.232339 6.311002 4.380531 22 O 6.577409 6.513895 6.420986 7.525199 5.602972 6 7 8 9 10 6 C 0.000000 7 H 1.092791 0.000000 8 H 1.093897 1.754369 0.000000 9 C 1.525682 2.150556 2.146673 0.000000 10 H 2.170801 3.064889 2.525608 1.091468 0.000000 11 H 2.161755 2.491826 3.055756 1.091371 1.752086 12 C 2.531598 2.766409 2.747482 1.511675 2.128073 13 H 2.750468 2.539823 3.009642 2.175458 3.056262 14 H 3.486762 3.746765 3.773112 2.172836 2.501909 15 C 2.535025 3.455058 2.745420 3.134171 2.813483 16 H 2.852357 3.846061 3.190461 2.881918 2.277438 17 H 2.747512 3.716769 2.506234 3.423912 3.021517 18 H 3.471997 4.262759 3.708255 4.148464 3.835328 19 O 2.398869 2.562342 2.630934 3.800957 4.160121 20 H 2.563732 2.825867 2.375650 4.018388 4.297420 21 O 2.982783 3.391477 2.628068 2.395282 2.590243 22 O 4.141321 4.339921 3.739195 3.569330 3.826341 11 12 13 14 15 11 H 0.000000 12 C 2.107566 0.000000 13 H 2.541284 1.090176 0.000000 14 H 2.426133 1.089334 1.779417 0.000000 15 C 3.542530 4.506919 5.090040 5.197070 0.000000 16 H 3.174997 4.273634 5.017438 4.761374 1.089993 17 H 4.100230 4.568824 5.186018 5.319382 1.092278 18 H 4.413231 5.563332 6.104189 6.235714 1.089245 19 O 4.128117 4.927143 5.004370 5.875080 2.412318 20 H 4.563670 4.991121 5.097798 5.993836 2.577035 21 O 3.319964 1.448865 2.055694 2.052621 4.686470 22 O 4.365278 2.277671 2.487416 2.538989 5.972958 16 17 18 19 20 16 H 0.000000 17 H 1.764619 0.000000 18 H 1.765379 1.769914 0.000000 19 O 3.368031 2.720392 2.619539 0.000000 20 H 3.597596 2.476625 2.872078 0.958522 0.000000 21 O 4.554702 4.403050 5.772673 5.205697 4.998908 22 O 5.849556 5.636258 7.055808 6.323336 6.065323 21 22 21 O 0.000000 22 O 1.299711 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 -2.276176 1.562353 -1.277848 2 6 0 -2.418058 1.213160 -0.255109 3 1 0 -2.018168 1.959294 0.430620 4 1 0 -3.487465 1.119907 -0.070972 5 6 0 -1.745468 -0.137251 -0.056623 6 6 0 -0.264769 -0.102600 -0.460942 7 1 0 -0.221342 0.151210 -1.522962 8 1 0 0.136736 -1.115436 -0.363135 9 6 0 0.621241 0.859555 0.324522 10 1 0 0.581217 0.643738 1.393691 11 1 0 0.271574 1.885506 0.197053 12 6 0 2.065608 0.825987 -0.120266 13 1 0 2.171709 0.938198 -1.199448 14 1 0 2.670901 1.578282 0.384037 15 6 0 -1.928909 -0.626974 1.378085 16 1 0 -1.506267 0.070552 2.101214 17 1 0 -1.443874 -1.595049 1.521766 18 1 0 -2.990924 -0.738222 1.593036 19 8 0 -2.426348 -1.021136 -0.949246 20 1 0 -2.050425 -1.898357 -0.860202 21 8 0 2.612902 -0.468003 0.233671 22 8 0 3.836524 -0.605015 -0.182531 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3700479 0.6658853 0.6424545 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 482.2249416007 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 = 482.2103665285 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001085 -0.000255 0.000188 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045253515 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013827 -0.000002938 -0.000038278 2 6 -0.000068043 -0.000093057 -0.000002534 3 1 0.000024130 -0.000026551 0.000034785 4 1 -0.000075159 0.000005463 -0.000007140 5 6 -0.000045027 -0.000181672 -0.000163352 6 6 0.000122007 -0.000003581 0.000019816 7 1 -0.000003311 0.000024418 -0.000046562 8 1 0.000040729 -0.000034914 0.000006419 9 6 -0.000018152 -0.000059331 -0.000007299 10 1 0.000016423 -0.000000308 0.000017276 11 1 0.000017590 0.000044768 -0.000015763 12 6 0.000064207 -0.000236281 0.000010267 13 1 0.000034670 0.000047101 -0.000054823 14 1 0.000019179 0.000097743 0.000017051 15 6 -0.000038755 0.000002038 -0.000028598 16 1 -0.000010506 0.000021186 -0.000016866 17 1 0.000009608 -0.000022327 -0.000039938 18 1 -0.000077573 -0.000024590 0.000027406 19 8 0.000012572 0.000389026 0.000211404 20 1 0.000097582 -0.000049081 0.000068512 21 8 -0.000447605 0.000102247 0.000164721 22 8 0.000311609 0.000000641 -0.000156504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447605 RMS 0.000108341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439045 RMS 0.000069826 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= -9.70D-06 DEPred=-1.05D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D-01 9.5169D-02 Trust test= 9.20D-01 RLast= 3.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00225 0.00273 0.00296 0.00366 0.00484 Eigenvalues --- 0.00793 0.01114 0.03151 0.03526 0.04388 Eigenvalues --- 0.04823 0.04837 0.05245 0.05309 0.05424 Eigenvalues --- 0.05523 0.05617 0.05709 0.06048 0.06978 Eigenvalues --- 0.08414 0.08869 0.11328 0.12266 0.12561 Eigenvalues --- 0.13572 0.15854 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16070 0.16219 0.16537 0.16765 Eigenvalues --- 0.21829 0.21942 0.23325 0.26097 0.27817 Eigenvalues --- 0.28947 0.29411 0.29836 0.30456 0.33777 Eigenvalues --- 0.33908 0.33988 0.34012 0.34136 0.34187 Eigenvalues --- 0.34264 0.34311 0.34331 0.34357 0.34365 Eigenvalues --- 0.34665 0.36959 0.40002 0.53538 0.58612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.45266207D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92536 0.07205 0.00259 Iteration 1 RMS(Cart)= 0.00241836 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00004 -0.00005 0.00023 0.00018 2.05994 R2 2.05872 0.00001 -0.00006 0.00017 0.00012 2.05884 R3 2.05818 0.00007 -0.00004 0.00030 0.00026 2.05844 R4 2.87548 -0.00005 -0.00011 0.00010 -0.00002 2.87546 R5 2.90129 0.00016 -0.00002 0.00058 0.00056 2.90185 R6 2.88570 -0.00003 -0.00017 0.00030 0.00013 2.88583 R7 2.70014 -0.00044 0.00004 -0.00112 -0.00109 2.69906 R8 2.06508 0.00005 -0.00006 0.00028 0.00022 2.06530 R9 2.06716 0.00005 -0.00006 0.00027 0.00022 2.06738 R10 2.88312 -0.00002 -0.00007 0.00008 0.00002 2.88314 R11 2.06258 0.00002 -0.00008 0.00023 0.00016 2.06273 R12 2.06239 0.00004 -0.00004 0.00020 0.00016 2.06256 R13 2.85665 -0.00001 -0.00006 0.00010 0.00004 2.85669 R14 2.06013 0.00006 -0.00009 0.00039 0.00030 2.06044 R15 2.05854 0.00009 -0.00008 0.00043 0.00035 2.05889 R16 2.73796 -0.00014 0.00012 -0.00065 -0.00053 2.73743 R17 2.05979 0.00000 -0.00006 0.00014 0.00008 2.05987 R18 2.06411 0.00002 -0.00005 0.00016 0.00012 2.06422 R19 2.05838 0.00008 -0.00004 0.00034 0.00029 2.05867 R20 1.81134 0.00009 -0.00006 0.00029 0.00024 1.81158 R21 2.45610 0.00034 0.00014 0.00019 0.00032 2.45642 A1 1.90013 0.00004 0.00004 0.00007 0.00010 1.90023 A2 1.89007 -0.00001 0.00003 -0.00005 -0.00002 1.89005 A3 1.92749 -0.00002 -0.00009 0.00011 0.00002 1.92750 A4 1.88876 0.00002 -0.00001 0.00014 0.00013 1.88889 A5 1.94278 -0.00007 0.00002 -0.00046 -0.00045 1.94233 A6 1.91343 0.00004 0.00002 0.00021 0.00023 1.91366 A7 1.95187 0.00005 0.00016 0.00029 0.00046 1.95232 A8 1.93271 -0.00003 0.00004 -0.00015 -0.00011 1.93261 A9 1.83058 -0.00003 -0.00013 -0.00034 -0.00047 1.83010 A10 1.95036 0.00004 0.00013 0.00028 0.00041 1.95078 A11 1.88496 0.00000 -0.00007 0.00009 0.00002 1.88498 A12 1.90849 -0.00003 -0.00016 -0.00023 -0.00039 1.90810 A13 1.87497 -0.00004 0.00002 -0.00023 -0.00021 1.87475 A14 1.88551 -0.00002 -0.00001 0.00010 0.00009 1.88560 A15 2.02498 0.00012 0.00009 0.00027 0.00036 2.02534 A16 1.86226 0.00002 0.00000 -0.00003 -0.00003 1.86223 A17 1.90793 -0.00004 -0.00004 -0.00018 -0.00022 1.90771 A18 1.90152 -0.00004 -0.00008 0.00006 -0.00002 1.90149 A19 1.93726 0.00003 0.00000 0.00020 0.00020 1.93746 A20 1.92479 0.00003 0.00001 0.00020 0.00020 1.92499 A21 1.97076 -0.00006 -0.00001 -0.00032 -0.00033 1.97044 A22 1.86350 -0.00001 0.00004 0.00005 0.00009 1.86359 A23 1.89533 0.00001 -0.00009 0.00013 0.00004 1.89538 A24 1.86778 0.00000 0.00005 -0.00025 -0.00021 1.86757 A25 1.96273 0.00003 0.00002 0.00008 0.00010 1.96282 A26 1.95990 0.00000 0.00005 -0.00023 -0.00018 1.95972 A27 1.88481 -0.00009 0.00003 -0.00040 -0.00037 1.88444 A28 1.91040 -0.00003 0.00013 -0.00060 -0.00047 1.90993 A29 1.87233 0.00003 -0.00012 0.00052 0.00040 1.87273 A30 1.86899 0.00006 -0.00012 0.00071 0.00059 1.86958 A31 1.95142 -0.00002 -0.00007 0.00004 -0.00002 1.95140 A32 1.93315 -0.00006 -0.00005 -0.00025 -0.00029 1.93286 A33 1.91271 0.00004 0.00006 0.00007 0.00013 1.91283 A34 1.88359 0.00004 0.00002 0.00018 0.00020 1.88379 A35 1.88861 0.00000 0.00002 0.00001 0.00003 1.88864 A36 1.89281 0.00000 0.00002 -0.00005 -0.00004 1.89277 A37 1.89780 -0.00017 -0.00019 -0.00051 -0.00070 1.89710 A38 1.95147 -0.00013 -0.00004 -0.00043 -0.00047 1.95101 D1 0.94467 -0.00003 -0.00032 -0.00130 -0.00161 0.94306 D2 3.13234 0.00003 0.00001 -0.00082 -0.00081 3.13153 D3 -1.09395 -0.00003 -0.00024 -0.00135 -0.00159 -1.09554 D4 -1.16813 -0.00002 -0.00031 -0.00114 -0.00146 -1.16959 D5 1.01954 0.00004 0.00001 -0.00066 -0.00065 1.01888 D6 3.07643 -0.00002 -0.00023 -0.00120 -0.00143 3.07500 D7 3.02589 -0.00003 -0.00033 -0.00116 -0.00148 3.02441 D8 -1.06963 0.00004 0.00000 -0.00068 -0.00068 -1.07031 D9 0.98727 -0.00003 -0.00025 -0.00121 -0.00146 0.98581 D10 -1.06808 0.00001 0.00034 -0.00254 -0.00220 -1.07028 D11 -3.07114 0.00001 0.00033 -0.00244 -0.00211 -3.07325 D12 1.07205 0.00000 0.00037 -0.00278 -0.00241 1.06965 D13 3.03721 -0.00002 0.00006 -0.00279 -0.00273 3.03449 D14 1.03416 -0.00001 0.00005 -0.00269 -0.00263 1.03152 D15 -1.10584 -0.00002 0.00009 -0.00302 -0.00293 -1.10877 D16 0.93742 -0.00001 0.00023 -0.00274 -0.00251 0.93490 D17 -1.06564 0.00000 0.00022 -0.00264 -0.00242 -1.06806 D18 3.07755 -0.00001 0.00026 -0.00297 -0.00272 3.07483 D19 -1.03734 -0.00005 0.00032 -0.00059 -0.00027 -1.03761 D20 -3.13885 -0.00005 0.00037 -0.00068 -0.00031 -3.13916 D21 1.05666 -0.00004 0.00034 -0.00051 -0.00017 1.05650 D22 1.15117 0.00002 0.00067 -0.00011 0.00056 1.15173 D23 -0.95034 0.00003 0.00071 -0.00020 0.00051 -0.94982 D24 -3.03801 0.00003 0.00068 -0.00002 0.00066 -3.03735 D25 -3.04604 0.00002 0.00055 0.00003 0.00059 -3.04545 D26 1.13564 0.00003 0.00060 -0.00005 0.00055 1.13618 D27 -0.95203 0.00003 0.00057 0.00012 0.00069 -0.95134 D28 -3.12910 0.00003 0.00012 -0.00014 -0.00002 -3.12912 D29 1.07006 -0.00001 0.00003 -0.00034 -0.00031 1.06975 D30 -1.05581 -0.00003 0.00001 -0.00061 -0.00059 -1.05640 D31 0.99757 0.00002 0.00029 -0.00206 -0.00177 0.99580 D32 -1.06403 -0.00002 0.00024 -0.00237 -0.00214 -1.06616 D33 3.13059 0.00000 0.00017 -0.00197 -0.00180 3.12879 D34 3.12026 0.00002 0.00035 -0.00232 -0.00196 3.11830 D35 1.05867 -0.00001 0.00030 -0.00263 -0.00233 1.05634 D36 -1.02990 0.00000 0.00024 -0.00223 -0.00199 -1.03190 D37 -1.13399 0.00000 0.00029 -0.00243 -0.00213 -1.13612 D38 3.08761 -0.00004 0.00024 -0.00274 -0.00250 3.08511 D39 0.99904 -0.00002 0.00018 -0.00234 -0.00216 0.99687 D40 0.88824 0.00001 0.00004 -0.00015 -0.00012 0.88812 D41 3.05225 -0.00001 0.00026 -0.00107 -0.00081 3.05144 D42 -1.17423 0.00000 0.00016 -0.00059 -0.00043 -1.17466 D43 3.04461 0.00001 -0.00003 -0.00002 -0.00005 3.04455 D44 -1.07457 -0.00001 0.00019 -0.00094 -0.00074 -1.07531 D45 0.98214 0.00000 0.00009 -0.00046 -0.00037 0.98177 D46 -1.23288 0.00001 0.00000 -0.00003 -0.00003 -1.23290 D47 0.93114 -0.00001 0.00022 -0.00094 -0.00072 0.93042 D48 2.98784 0.00000 0.00012 -0.00046 -0.00034 2.98750 D49 3.07996 -0.00002 0.00029 -0.00342 -0.00313 3.07682 D50 0.96044 -0.00002 0.00032 -0.00359 -0.00327 0.95718 D51 -1.08897 -0.00004 0.00029 -0.00352 -0.00322 -1.09220 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.009573 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-1.136628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276023 1.554793 -1.294544 2 6 0 -2.423941 1.212361 -0.270276 3 1 0 -2.027900 1.962921 0.412951 4 1 0 -3.494553 1.120311 -0.091818 5 6 0 -1.752241 -0.136503 -0.058750 6 6 0 -0.269372 -0.105435 -0.456474 7 1 0 -0.221202 0.138176 -1.520798 8 1 0 0.131941 -1.117291 -0.347133 9 6 0 0.613154 0.864472 0.323372 10 1 0 0.567101 0.660537 1.394714 11 1 0 0.265528 1.889466 0.182571 12 6 0 2.059867 0.824397 -0.113257 13 1 0 2.171997 0.924494 -1.193183 14 1 0 2.663105 1.582240 0.385567 15 6 0 -1.943262 -0.616028 1.378487 16 1 0 -1.524269 0.086608 2.098853 17 1 0 -1.459050 -1.583190 1.531263 18 1 0 -3.006519 -0.725777 1.588796 19 8 0 -2.429139 -1.026129 -0.947771 20 1 0 -2.053415 -1.902685 -0.850379 21 8 0 2.603320 -0.465896 0.258491 22 8 0 3.827903 -0.610238 -0.152915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090075 0.000000 3 H 1.773040 1.089490 0.000000 4 H 1.766392 1.089280 1.765178 0.000000 5 C 2.159170 1.521630 2.169348 2.148564 0.000000 6 C 2.735940 2.532475 2.850688 3.469471 1.535595 7 H 2.506050 2.751316 3.214535 3.704241 2.134739 8 H 3.719665 3.459150 3.838013 4.268900 2.143653 9 C 3.382534 3.114063 2.861779 4.136556 2.596740 10 H 4.014368 3.467424 3.064978 4.349506 2.850820 11 H 2.958607 2.810122 2.306140 3.847740 2.869525 12 C 4.552896 4.503299 4.275859 5.562338 3.931726 13 H 4.493599 4.696517 4.614882 5.775911 4.220462 14 H 5.217136 5.142468 4.706506 6.193386 4.758863 15 C 3.459521 2.508481 2.755068 2.753756 1.527116 16 H 3.773042 2.772996 2.572249 3.122435 2.181055 17 H 4.301112 3.462898 3.761531 3.753210 2.169564 18 H 3.748102 2.748076 3.093445 2.543753 2.152874 19 O 2.608611 2.338774 3.308621 2.544596 1.428280 20 H 3.492991 3.190191 4.066886 3.433773 1.958770 21 O 5.504824 5.326302 5.231750 6.310533 4.379504 22 O 6.576366 6.513156 6.421198 7.524420 5.601009 6 7 8 9 10 6 C 0.000000 7 H 1.092909 0.000000 8 H 1.094011 1.754536 0.000000 9 C 1.525690 2.150492 2.146748 0.000000 10 H 2.171013 3.065043 2.526671 1.091551 0.000000 11 H 2.161972 2.491061 3.055980 1.091458 1.752284 12 C 2.531351 2.766830 2.746225 1.511698 2.128186 13 H 2.750232 2.540281 3.007743 2.175669 3.056562 14 H 3.486646 3.746835 3.772414 2.172869 2.502228 15 C 2.535685 3.455454 2.745085 3.136943 2.816346 16 H 2.853304 3.847403 3.189866 2.885478 2.280139 17 H 2.747762 3.716240 2.505331 3.426964 3.026260 18 H 3.472741 4.263095 3.708238 4.151171 3.838006 19 O 2.398676 2.561045 2.632149 3.800753 4.160472 20 H 2.562826 2.823398 2.376106 4.018139 4.298564 21 O 2.982191 3.392447 2.626559 2.394755 2.589603 22 O 4.139400 4.338949 3.735634 3.568786 3.826598 11 12 13 14 15 11 H 0.000000 12 C 2.107495 0.000000 13 H 2.541356 1.090336 0.000000 14 H 2.425689 1.089517 1.779401 0.000000 15 C 3.547741 4.508344 5.091370 5.199701 0.000000 16 H 3.182108 4.275955 5.020153 4.765119 1.090037 17 H 4.105177 4.569869 5.186096 5.322098 1.092339 18 H 4.418512 5.564916 6.105721 6.238536 1.089399 19 O 4.127904 4.926666 5.003560 5.874719 2.411583 20 H 4.563429 4.989931 5.095543 5.993148 2.575939 21 O 3.319452 1.448584 2.055865 2.052945 4.684905 22 O 4.364812 2.277214 2.485877 2.540409 5.970893 16 17 18 19 20 16 H 0.000000 17 H 1.764834 0.000000 18 H 1.765557 1.770064 0.000000 19 O 3.367327 2.719743 2.618731 0.000000 20 H 3.596561 2.475392 2.871079 0.958647 0.000000 21 O 4.552931 4.401266 5.771268 5.205245 4.997913 22 O 5.848230 5.633380 7.053809 6.321023 6.061912 21 22 21 O 0.000000 22 O 1.299882 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 -2.275845 1.566903 -1.271696 2 6 0 -2.418512 1.213380 -0.250456 3 1 0 -2.019504 1.956779 0.438846 4 1 0 -3.488179 1.118780 -0.067715 5 6 0 -1.745046 -0.137283 -0.056781 6 6 0 -0.264177 -0.101056 -0.461465 7 1 0 -0.221402 0.154023 -1.523329 8 1 0 0.138217 -1.113792 -0.365004 9 6 0 0.621668 0.860927 0.324409 10 1 0 0.581022 0.645447 1.393708 11 1 0 0.272796 1.887169 0.196368 12 6 0 2.066226 0.826412 -0.119764 13 1 0 2.172962 0.938191 -1.199090 14 1 0 2.671513 1.579201 0.384205 15 6 0 -1.928700 -0.632360 1.376136 16 1 0 -1.506530 0.062731 2.101947 17 1 0 -1.443216 -1.600823 1.516100 18 1 0 -2.990844 -0.744997 1.590500 19 8 0 -2.425849 -1.017691 -0.951974 20 1 0 -2.049175 -1.895022 -0.865879 21 8 0 2.612208 -0.467484 0.235386 22 8 0 3.834820 -0.606663 -0.183592 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3689046 0.6661193 0.6426203 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 482.2391070342 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 = 482.2245323727 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001228 0.000012 0.000008 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045254765 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004874 -0.000011645 0.000016675 2 6 0.000014385 0.000031293 0.000036156 3 1 -0.000007958 -0.000007517 -0.000009278 4 1 0.000029665 -0.000013985 -0.000008609 5 6 -0.000040183 -0.000010783 -0.000047575 6 6 0.000021496 0.000019731 0.000016031 7 1 -0.000019094 0.000008440 0.000027327 8 1 -0.000009774 0.000022155 0.000006178 9 6 -0.000057207 0.000016262 -0.000002321 10 1 0.000004358 0.000005199 -0.000025291 11 1 -0.000011960 -0.000020337 0.000001811 12 6 -0.000006497 -0.000059128 -0.000012001 13 1 0.000009108 -0.000005584 0.000045514 14 1 -0.000014020 -0.000018080 0.000002483 15 6 0.000009157 0.000021832 0.000000590 16 1 0.000005211 -0.000009641 -0.000017962 17 1 -0.000007937 0.000014623 -0.000016348 18 1 0.000021532 0.000001818 -0.000011341 19 8 0.000023665 -0.000049306 0.000028214 20 1 -0.000007482 0.000016087 -0.000012536 21 8 -0.000189850 0.000109219 0.000070170 22 8 0.000228510 -0.000060652 -0.000087888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228510 RMS 0.000046920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249911 RMS 0.000029704 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= -1.25D-06 DEPred=-1.14D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 5.0454D-01 3.7247D-02 Trust test= 1.10D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00213 0.00254 0.00298 0.00361 0.00481 Eigenvalues --- 0.00689 0.01112 0.03157 0.03545 0.04413 Eigenvalues --- 0.04817 0.04860 0.05276 0.05337 0.05423 Eigenvalues --- 0.05525 0.05614 0.05712 0.06212 0.07062 Eigenvalues --- 0.08452 0.08887 0.11352 0.12318 0.12559 Eigenvalues --- 0.13561 0.15877 0.15997 0.16000 0.16000 Eigenvalues --- 0.16056 0.16069 0.16216 0.16539 0.16836 Eigenvalues --- 0.21847 0.22525 0.23396 0.26467 0.28633 Eigenvalues --- 0.29145 0.29607 0.30014 0.31824 0.33881 Eigenvalues --- 0.33972 0.34007 0.34053 0.34143 0.34257 Eigenvalues --- 0.34265 0.34316 0.34347 0.34358 0.34534 Eigenvalues --- 0.36021 0.36694 0.41272 0.52244 0.57684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.62269317D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02835 -0.02034 -0.00895 0.00094 Iteration 1 RMS(Cart)= 0.00159702 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05994 -0.00002 0.00001 0.00000 0.00001 2.05995 R2 2.05884 -0.00001 0.00001 0.00000 0.00001 2.05885 R3 2.05844 -0.00003 0.00001 -0.00002 0.00000 2.05844 R4 2.87546 -0.00002 0.00001 -0.00004 -0.00003 2.87543 R5 2.90185 -0.00005 0.00001 -0.00002 -0.00001 2.90184 R6 2.88583 -0.00005 0.00002 -0.00010 -0.00008 2.88575 R7 2.69906 0.00000 -0.00003 -0.00027 -0.00030 2.69876 R8 2.06530 -0.00003 0.00001 -0.00001 0.00000 2.06530 R9 2.06738 -0.00002 0.00001 0.00000 0.00001 2.06739 R10 2.88314 -0.00005 0.00000 -0.00015 -0.00015 2.88299 R11 2.06273 -0.00003 0.00001 -0.00002 -0.00001 2.06272 R12 2.06256 -0.00002 0.00001 0.00000 0.00001 2.06257 R13 2.85669 0.00002 0.00000 0.00012 0.00012 2.85682 R14 2.06044 -0.00004 0.00002 -0.00004 -0.00002 2.06042 R15 2.05889 -0.00002 0.00002 0.00004 0.00006 2.05895 R16 2.73743 -0.00003 -0.00002 -0.00026 -0.00028 2.73714 R17 2.05987 -0.00002 0.00001 -0.00002 -0.00001 2.05987 R18 2.06422 -0.00002 0.00001 -0.00002 -0.00001 2.06421 R19 2.05867 -0.00002 0.00001 0.00001 0.00002 2.05869 R20 1.81158 -0.00002 0.00001 0.00003 0.00005 1.81163 R21 2.45642 0.00025 0.00000 0.00043 0.00044 2.45686 A1 1.90023 0.00000 0.00000 0.00004 0.00004 1.90027 A2 1.89005 0.00001 0.00000 0.00001 0.00001 1.89006 A3 1.92750 -0.00001 0.00001 -0.00005 -0.00004 1.92746 A4 1.88889 0.00001 0.00001 0.00009 0.00010 1.88899 A5 1.94233 0.00001 -0.00002 0.00000 -0.00002 1.94231 A6 1.91366 -0.00002 0.00000 -0.00008 -0.00008 1.91358 A7 1.95232 0.00000 -0.00001 -0.00002 -0.00003 1.95229 A8 1.93261 0.00000 -0.00001 -0.00014 -0.00015 1.93246 A9 1.83010 0.00002 0.00000 0.00031 0.00031 1.83041 A10 1.95078 -0.00002 0.00000 -0.00023 -0.00024 1.95054 A11 1.88498 0.00001 0.00001 0.00015 0.00016 1.88514 A12 1.90810 0.00000 0.00001 -0.00002 -0.00001 1.90809 A13 1.87475 0.00000 -0.00001 -0.00010 -0.00011 1.87464 A14 1.88560 0.00000 0.00000 -0.00006 -0.00005 1.88555 A15 2.02534 -0.00001 -0.00001 0.00002 0.00001 2.02535 A16 1.86223 0.00001 0.00000 0.00015 0.00015 1.86238 A17 1.90771 0.00001 0.00000 0.00004 0.00004 1.90775 A18 1.90149 0.00000 0.00001 -0.00003 -0.00002 1.90147 A19 1.93746 0.00001 0.00001 0.00004 0.00005 1.93751 A20 1.92499 -0.00001 0.00001 -0.00003 -0.00002 1.92496 A21 1.97044 -0.00001 -0.00001 -0.00011 -0.00012 1.97032 A22 1.86359 0.00000 0.00000 0.00001 0.00001 1.86361 A23 1.89538 -0.00001 0.00001 -0.00010 -0.00008 1.89529 A24 1.86757 0.00002 -0.00001 0.00019 0.00018 1.86775 A25 1.96282 0.00000 0.00001 0.00003 0.00003 1.96286 A26 1.95972 -0.00001 -0.00001 -0.00010 -0.00011 1.95961 A27 1.88444 0.00005 -0.00002 0.00017 0.00015 1.88459 A28 1.90993 0.00000 -0.00002 -0.00017 -0.00019 1.90974 A29 1.87273 -0.00002 0.00002 0.00005 0.00007 1.87280 A30 1.86958 -0.00002 0.00003 0.00003 0.00006 1.86964 A31 1.95140 -0.00001 0.00000 -0.00003 -0.00002 1.95137 A32 1.93286 -0.00002 0.00000 -0.00018 -0.00018 1.93268 A33 1.91283 0.00000 0.00000 0.00002 0.00001 1.91285 A34 1.88379 0.00001 0.00000 0.00007 0.00008 1.88387 A35 1.88864 0.00001 0.00000 0.00011 0.00011 1.88875 A36 1.89277 0.00001 0.00000 0.00002 0.00002 1.89279 A37 1.89710 0.00001 -0.00001 0.00000 0.00000 1.89710 A38 1.95101 0.00007 -0.00003 0.00024 0.00021 1.95122 D1 0.94306 0.00001 0.00001 -0.00067 -0.00066 0.94240 D2 3.13153 -0.00001 -0.00001 -0.00110 -0.00111 3.13042 D3 -1.09554 0.00000 0.00000 -0.00101 -0.00101 -1.09655 D4 -1.16959 0.00001 0.00001 -0.00067 -0.00066 -1.17025 D5 1.01888 -0.00001 0.00000 -0.00110 -0.00111 1.01777 D6 3.07500 0.00000 0.00001 -0.00102 -0.00101 3.07398 D7 3.02441 0.00001 0.00001 -0.00073 -0.00072 3.02368 D8 -1.07031 -0.00002 -0.00001 -0.00116 -0.00117 -1.07148 D9 0.98581 -0.00001 0.00000 -0.00108 -0.00108 0.98473 D10 -1.07028 -0.00001 -0.00009 -0.00017 -0.00026 -1.07054 D11 -3.07325 -0.00002 -0.00009 -0.00026 -0.00035 -3.07360 D12 1.06965 -0.00001 -0.00010 -0.00019 -0.00029 1.06936 D13 3.03449 0.00001 -0.00008 0.00022 0.00014 3.03463 D14 1.03152 0.00000 -0.00008 0.00013 0.00005 1.03157 D15 -1.10877 0.00001 -0.00009 0.00020 0.00011 -1.10866 D16 0.93490 0.00001 -0.00009 0.00028 0.00019 0.93509 D17 -1.06806 0.00001 -0.00009 0.00019 0.00010 -1.06796 D18 3.07483 0.00002 -0.00010 0.00026 0.00016 3.07499 D19 -1.03761 0.00001 -0.00006 -0.00084 -0.00090 -1.03851 D20 -3.13916 0.00001 -0.00006 -0.00079 -0.00085 -3.14001 D21 1.05650 0.00001 -0.00006 -0.00071 -0.00077 1.05573 D22 1.15173 -0.00001 -0.00008 -0.00115 -0.00123 1.15050 D23 -0.94982 -0.00001 -0.00008 -0.00110 -0.00118 -0.95100 D24 -3.03735 0.00000 -0.00007 -0.00102 -0.00110 -3.03844 D25 -3.04545 -0.00001 -0.00006 -0.00112 -0.00118 -3.04664 D26 1.13618 -0.00001 -0.00007 -0.00107 -0.00114 1.13505 D27 -0.95134 -0.00001 -0.00006 -0.00099 -0.00105 -0.95239 D28 -3.12912 0.00000 -0.00002 -0.00033 -0.00035 -3.12947 D29 1.06975 -0.00001 -0.00001 -0.00054 -0.00055 1.06920 D30 -1.05640 0.00001 -0.00002 -0.00034 -0.00036 -1.05675 D31 0.99580 0.00000 -0.00007 -0.00217 -0.00224 0.99356 D32 -1.06616 0.00000 -0.00008 -0.00219 -0.00227 -1.06843 D33 3.12879 -0.00001 -0.00006 -0.00234 -0.00240 3.12639 D34 3.11830 -0.00001 -0.00009 -0.00226 -0.00235 3.11595 D35 1.05634 0.00000 -0.00009 -0.00228 -0.00238 1.05396 D36 -1.03190 -0.00002 -0.00007 -0.00243 -0.00251 -1.03440 D37 -1.13612 0.00000 -0.00008 -0.00208 -0.00216 -1.13828 D38 3.08511 0.00001 -0.00008 -0.00211 -0.00219 3.08292 D39 0.99687 -0.00001 -0.00006 -0.00226 -0.00232 0.99455 D40 0.88812 0.00000 -0.00001 -0.00022 -0.00023 0.88789 D41 3.05144 0.00000 -0.00004 -0.00050 -0.00054 3.05090 D42 -1.17466 0.00000 -0.00003 -0.00041 -0.00043 -1.17509 D43 3.04455 0.00000 0.00000 -0.00031 -0.00031 3.04424 D44 -1.07531 0.00000 -0.00003 -0.00059 -0.00063 -1.07594 D45 0.98177 -0.00001 -0.00002 -0.00050 -0.00052 0.98126 D46 -1.23290 0.00001 0.00000 -0.00025 -0.00025 -1.23315 D47 0.93042 0.00000 -0.00004 -0.00052 -0.00056 0.92986 D48 2.98750 0.00000 -0.00002 -0.00043 -0.00045 2.98705 D49 3.07682 -0.00002 -0.00011 -0.00307 -0.00318 3.07364 D50 0.95718 -0.00003 -0.00012 -0.00323 -0.00335 0.95383 D51 -1.09220 -0.00001 -0.00012 -0.00307 -0.00319 -1.09539 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005791 0.001800 NO RMS Displacement 0.001598 0.001200 NO Predicted change in Energy=-2.827573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.276636 1.555429 -1.293596 2 6 0 -2.424600 1.212159 -0.269610 3 1 0 -2.029086 1.962388 0.414294 4 1 0 -3.495195 1.119293 -0.091483 5 6 0 -1.752222 -0.136492 -0.058999 6 6 0 -0.269530 -0.104519 -0.457289 7 1 0 -0.222027 0.139383 -1.521577 8 1 0 0.132352 -1.116186 -0.348242 9 6 0 0.612727 0.865656 0.322376 10 1 0 0.565483 0.662948 1.393893 11 1 0 0.265856 1.890702 0.180066 12 6 0 2.059926 0.823957 -0.112711 13 1 0 2.173284 0.922442 -1.192648 14 1 0 2.663033 1.582351 0.385507 15 6 0 -1.942048 -0.616305 1.378255 16 1 0 -1.521984 0.085937 2.098377 17 1 0 -1.458070 -1.583724 1.530103 18 1 0 -3.005154 -0.725716 1.589566 19 8 0 -2.429052 -1.026326 -0.947608 20 1 0 -2.052500 -1.902616 -0.850785 21 8 0 2.602310 -0.465890 0.261556 22 8 0 3.826161 -0.613267 -0.151679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090080 0.000000 3 H 1.773072 1.089495 0.000000 4 H 1.766401 1.089278 1.765246 0.000000 5 C 2.159128 1.521613 2.169322 2.148489 0.000000 6 C 2.735564 2.532428 2.850930 3.469358 1.535588 7 H 2.505710 2.751290 3.215029 3.703920 2.134652 8 H 3.719468 3.459100 3.838084 4.268768 2.143613 9 C 3.381652 3.113818 2.861896 4.136500 2.596676 10 H 4.012077 3.465468 3.062670 4.347838 2.849870 11 H 2.957762 2.810904 2.307978 3.848937 2.870419 12 C 4.553605 4.504031 4.277123 5.563007 3.931643 13 H 4.495848 4.698560 4.617755 5.777799 4.220912 14 H 5.217321 5.142978 4.707572 6.194006 4.758832 15 C 3.459359 2.508305 2.754352 2.754032 1.527074 16 H 3.772849 2.773167 2.571839 3.123600 2.180999 17 H 4.300885 3.462673 3.761117 3.753095 2.169390 18 H 3.747931 2.747533 3.091905 2.543644 2.152857 19 O 2.609291 2.338913 3.308649 2.544266 1.428121 20 H 3.493479 3.190305 4.066845 3.433634 1.958644 21 O 5.505302 5.326144 5.231605 6.310072 4.378722 22 O 6.576576 6.512917 6.421701 7.523804 5.599487 6 7 8 9 10 6 C 0.000000 7 H 1.092911 0.000000 8 H 1.094015 1.754638 0.000000 9 C 1.525613 2.150453 2.146668 0.000000 10 H 2.170974 3.065006 2.527440 1.091545 0.000000 11 H 2.161890 2.490128 3.055864 1.091462 1.752293 12 C 2.531239 2.767825 2.745027 1.511762 2.128177 13 H 2.750044 2.541435 3.005733 2.175744 3.056559 14 H 3.486511 3.747359 3.771582 2.172877 2.502370 15 C 2.535441 3.455223 2.744778 3.136553 2.815040 16 H 2.852428 3.846663 3.188709 2.884291 2.277446 17 H 2.747799 3.716135 2.505237 3.427283 3.026691 18 H 3.472627 4.263028 3.708303 4.150578 3.836161 19 O 2.398681 2.561109 2.632129 3.800641 4.159749 20 H 2.562610 2.823181 2.375836 4.017844 4.298201 21 O 2.982414 3.394525 2.625916 2.394818 2.589426 22 O 4.138467 4.339461 3.733067 3.569047 3.827471 11 12 13 14 15 11 H 0.000000 12 C 2.107688 0.000000 13 H 2.541683 1.090327 0.000000 14 H 2.425643 1.089550 1.779299 0.000000 15 C 3.549025 4.507010 5.090506 5.198693 0.000000 16 H 3.183310 4.273601 5.018525 4.763144 1.090034 17 H 4.106843 4.568596 5.184687 5.321431 1.092334 18 H 4.419484 5.563657 6.105192 6.237410 1.089411 19 O 4.128344 4.926614 5.003922 5.874667 2.411416 20 H 4.563627 4.989088 5.094612 5.992467 2.575930 21 O 3.319515 1.448434 2.055782 2.052886 4.681970 22 O 4.365282 2.277436 2.484758 2.542080 5.967658 16 17 18 19 20 16 H 0.000000 17 H 1.764876 0.000000 18 H 1.765634 1.770080 0.000000 19 O 3.367183 2.718924 2.619067 0.000000 20 H 3.596296 2.474604 2.871926 0.958671 0.000000 21 O 4.548432 4.398347 5.768430 5.204879 4.996873 22 O 5.844167 5.629678 7.050634 6.319161 6.058863 21 22 21 O 0.000000 22 O 1.300113 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 -2.277070 1.567645 -1.269680 2 6 0 -2.419350 1.212808 -0.248836 3 1 0 -2.020856 1.955688 0.441331 4 1 0 -3.488913 1.117007 -0.066129 5 6 0 -1.744756 -0.137518 -0.056875 6 6 0 -0.264212 -0.099779 -0.462579 7 1 0 -0.222521 0.156058 -1.524306 8 1 0 0.139076 -1.112246 -0.366978 9 6 0 0.621341 0.862393 0.323243 10 1 0 0.579915 0.647668 1.392658 11 1 0 0.272878 1.888660 0.194243 12 6 0 2.066261 0.826847 -0.119893 13 1 0 2.173842 0.937509 -1.199241 14 1 0 2.671358 1.580152 0.383602 15 6 0 -1.926606 -0.633550 1.375898 16 1 0 -1.503332 0.060962 2.101614 17 1 0 -1.441035 -1.602179 1.514359 18 1 0 -2.988493 -0.746260 1.591562 19 8 0 -2.425525 -1.017954 -0.951814 20 1 0 -2.047744 -1.894939 -0.866788 21 8 0 2.611676 -0.466626 0.237054 22 8 0 3.833453 -0.608287 -0.184239 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3674264 0.6664029 0.6428206 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 482.2592795319 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 = 482.2447038620 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000069 -0.000056 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045255108 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003435 -0.000001089 0.000017349 2 6 0.000008723 0.000018490 -0.000004203 3 1 -0.000006793 -0.000011149 -0.000014852 4 1 0.000028670 -0.000004501 -0.000003680 5 6 0.000020522 0.000035598 0.000048624 6 6 -0.000012376 -0.000004528 -0.000015039 7 1 0.000002321 -0.000004267 0.000026250 8 1 -0.000010993 0.000021221 -0.000000382 9 6 -0.000006632 0.000013450 0.000002528 10 1 0.000008580 0.000006342 -0.000025918 11 1 0.000002438 -0.000021474 0.000006018 12 6 0.000009322 0.000046083 -0.000047617 13 1 0.000000075 -0.000012174 0.000039829 14 1 -0.000020728 -0.000026665 0.000004915 15 6 -0.000012168 -0.000000193 0.000011232 16 1 -0.000014032 -0.000020701 -0.000009585 17 1 -0.000006598 0.000012935 0.000002305 18 1 0.000031010 -0.000000237 -0.000004938 19 8 -0.000001185 -0.000087675 -0.000029876 20 1 -0.000020492 0.000039611 -0.000016901 21 8 -0.000014280 0.000002914 0.000038013 22 8 0.000018052 -0.000001991 -0.000024072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087675 RMS 0.000022104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068574 RMS 0.000013591 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= -3.42D-07 DEPred=-2.83D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.01D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00148 0.00287 0.00333 0.00361 0.00465 Eigenvalues --- 0.00562 0.01110 0.03163 0.03547 0.04467 Eigenvalues --- 0.04833 0.04929 0.05286 0.05388 0.05449 Eigenvalues --- 0.05527 0.05611 0.05714 0.06361 0.07093 Eigenvalues --- 0.08461 0.08898 0.11358 0.12266 0.12606 Eigenvalues --- 0.13556 0.15852 0.15979 0.16000 0.16001 Eigenvalues --- 0.16057 0.16113 0.16269 0.16750 0.16955 Eigenvalues --- 0.21957 0.22521 0.23554 0.26907 0.28640 Eigenvalues --- 0.29285 0.29586 0.30548 0.31838 0.33881 Eigenvalues --- 0.33972 0.34012 0.34074 0.34137 0.34230 Eigenvalues --- 0.34305 0.34330 0.34347 0.34364 0.34539 Eigenvalues --- 0.35794 0.37152 0.44479 0.54961 0.55568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.05818738D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15636 -0.07549 -0.07518 -0.00566 -0.00003 Iteration 1 RMS(Cart)= 0.00171475 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00002 0.00002 -0.00004 -0.00002 2.05993 R2 2.05885 -0.00002 0.00002 -0.00005 -0.00003 2.05882 R3 2.05844 -0.00003 0.00002 -0.00008 -0.00005 2.05838 R4 2.87543 -0.00001 0.00000 -0.00002 -0.00002 2.87541 R5 2.90184 -0.00002 0.00004 -0.00006 -0.00002 2.90182 R6 2.88575 0.00000 0.00001 0.00002 0.00003 2.88578 R7 2.69876 0.00007 -0.00014 0.00007 -0.00007 2.69869 R8 2.06530 -0.00003 0.00002 -0.00007 -0.00005 2.06526 R9 2.06739 -0.00002 0.00002 -0.00006 -0.00004 2.06735 R10 2.88299 -0.00001 -0.00002 -0.00005 -0.00007 2.88292 R11 2.06272 -0.00003 0.00002 -0.00008 -0.00006 2.06266 R12 2.06257 -0.00002 0.00002 -0.00006 -0.00004 2.06252 R13 2.85682 -0.00001 0.00003 0.00001 0.00004 2.85685 R14 2.06042 -0.00004 0.00003 -0.00011 -0.00008 2.06034 R15 2.05895 -0.00003 0.00004 -0.00005 -0.00001 2.05894 R16 2.73714 0.00001 -0.00010 -0.00009 -0.00019 2.73695 R17 2.05987 -0.00002 0.00001 -0.00007 -0.00006 2.05981 R18 2.06421 -0.00001 0.00001 -0.00004 -0.00003 2.06418 R19 2.05869 -0.00003 0.00003 -0.00008 -0.00005 2.05864 R20 1.81163 -0.00005 0.00003 -0.00007 -0.00004 1.81159 R21 2.45686 0.00002 0.00009 0.00014 0.00023 2.45708 A1 1.90027 -0.00001 0.00001 -0.00002 -0.00001 1.90026 A2 1.89006 0.00000 0.00000 0.00001 0.00000 1.89006 A3 1.92746 0.00001 0.00000 0.00005 0.00006 1.92751 A4 1.88899 0.00000 0.00003 0.00004 0.00007 1.88906 A5 1.94231 0.00000 -0.00004 0.00000 -0.00004 1.94228 A6 1.91358 -0.00001 0.00000 -0.00009 -0.00008 1.91349 A7 1.95229 -0.00002 0.00002 -0.00019 -0.00017 1.95212 A8 1.93246 0.00001 -0.00003 0.00002 -0.00002 1.93244 A9 1.83041 0.00001 0.00002 0.00013 0.00015 1.83057 A10 1.95054 0.00001 -0.00001 0.00002 0.00001 1.95055 A11 1.88514 0.00000 0.00003 0.00000 0.00003 1.88517 A12 1.90809 -0.00001 -0.00002 0.00003 0.00001 1.90810 A13 1.87464 0.00000 -0.00004 -0.00008 -0.00011 1.87453 A14 1.88555 -0.00001 0.00000 0.00001 0.00001 1.88556 A15 2.02535 0.00001 0.00002 0.00006 0.00008 2.02543 A16 1.86238 0.00000 0.00002 0.00004 0.00006 1.86244 A17 1.90775 -0.00001 -0.00001 -0.00012 -0.00013 1.90762 A18 1.90147 0.00000 0.00000 0.00010 0.00010 1.90157 A19 1.93751 0.00001 0.00002 0.00008 0.00011 1.93761 A20 1.92496 -0.00001 0.00001 -0.00004 -0.00003 1.92494 A21 1.97032 0.00000 -0.00004 -0.00002 -0.00006 1.97025 A22 1.86361 0.00000 0.00001 -0.00001 0.00000 1.86360 A23 1.89529 -0.00001 0.00000 -0.00008 -0.00008 1.89521 A24 1.86775 0.00000 0.00001 0.00006 0.00007 1.86782 A25 1.96286 0.00000 0.00001 0.00005 0.00007 1.96292 A26 1.95961 0.00000 -0.00004 -0.00007 -0.00010 1.95951 A27 1.88459 0.00000 -0.00001 0.00001 0.00000 1.88459 A28 1.90974 0.00001 -0.00008 0.00005 -0.00003 1.90971 A29 1.87280 0.00000 0.00005 0.00001 0.00006 1.87287 A30 1.86964 -0.00001 0.00007 -0.00006 0.00000 1.86965 A31 1.95137 0.00001 0.00000 0.00009 0.00008 1.95146 A32 1.93268 0.00000 -0.00005 -0.00002 -0.00007 1.93261 A33 1.91285 0.00000 0.00001 0.00000 0.00000 1.91285 A34 1.88387 -0.00001 0.00003 -0.00001 0.00002 1.88389 A35 1.88875 -0.00001 0.00002 -0.00002 0.00000 1.88875 A36 1.89279 0.00000 0.00000 -0.00004 -0.00004 1.89275 A37 1.89710 0.00002 -0.00004 0.00014 0.00009 1.89719 A38 1.95122 -0.00002 0.00000 -0.00001 -0.00001 1.95121 D1 0.94240 0.00000 -0.00021 -0.00013 -0.00033 0.94206 D2 3.13042 0.00000 -0.00024 -0.00023 -0.00046 3.12996 D3 -1.09655 0.00000 -0.00027 -0.00011 -0.00038 -1.09693 D4 -1.17025 0.00000 -0.00019 -0.00014 -0.00033 -1.17058 D5 1.01777 0.00000 -0.00022 -0.00024 -0.00046 1.01731 D6 3.07398 0.00000 -0.00025 -0.00012 -0.00038 3.07361 D7 3.02368 0.00000 -0.00021 -0.00014 -0.00035 3.02334 D8 -1.07148 0.00000 -0.00024 -0.00024 -0.00048 -1.07195 D9 0.98473 0.00000 -0.00026 -0.00012 -0.00039 0.98434 D10 -1.07054 0.00000 -0.00024 -0.00193 -0.00217 -1.07272 D11 -3.07360 0.00000 -0.00025 -0.00194 -0.00219 -3.07579 D12 1.06936 -0.00001 -0.00027 -0.00211 -0.00238 1.06698 D13 3.03463 0.00000 -0.00020 -0.00182 -0.00203 3.03260 D14 1.03157 0.00000 -0.00021 -0.00183 -0.00204 1.02953 D15 -1.10866 -0.00001 -0.00023 -0.00200 -0.00223 -1.11089 D16 0.93509 0.00000 -0.00019 -0.00187 -0.00206 0.93303 D17 -1.06796 0.00000 -0.00020 -0.00188 -0.00208 -1.07004 D18 3.07499 -0.00001 -0.00021 -0.00205 -0.00226 3.07273 D19 -1.03851 0.00001 -0.00019 0.00021 0.00002 -1.03849 D20 -3.14001 0.00001 -0.00019 0.00018 -0.00001 -3.14002 D21 1.05573 0.00001 -0.00016 0.00024 0.00008 1.05581 D22 1.15050 0.00000 -0.00020 -0.00001 -0.00021 1.15029 D23 -0.95100 0.00000 -0.00020 -0.00004 -0.00024 -0.95124 D24 -3.03844 0.00000 -0.00017 0.00002 -0.00015 -3.03859 D25 -3.04664 0.00000 -0.00018 0.00002 -0.00016 -3.04680 D26 1.13505 0.00000 -0.00018 -0.00001 -0.00019 1.13486 D27 -0.95239 0.00000 -0.00015 0.00005 -0.00010 -0.95249 D28 -3.12947 -0.00001 -0.00007 -0.00051 -0.00057 -3.13004 D29 1.06920 0.00001 -0.00011 -0.00036 -0.00047 1.06873 D30 -1.05675 0.00000 -0.00010 -0.00040 -0.00051 -1.05726 D31 0.99356 0.00000 -0.00051 -0.00036 -0.00087 0.99269 D32 -1.06843 0.00000 -0.00054 -0.00037 -0.00091 -1.06935 D33 3.12639 0.00000 -0.00053 -0.00041 -0.00094 3.12545 D34 3.11595 0.00000 -0.00055 -0.00051 -0.00107 3.11488 D35 1.05396 0.00000 -0.00058 -0.00053 -0.00111 1.05285 D36 -1.03440 0.00000 -0.00057 -0.00057 -0.00114 -1.03554 D37 -1.13828 0.00000 -0.00053 -0.00048 -0.00101 -1.13929 D38 3.08292 0.00000 -0.00056 -0.00049 -0.00106 3.08186 D39 0.99455 0.00000 -0.00055 -0.00053 -0.00108 0.99347 D40 0.88789 -0.00001 -0.00005 -0.00047 -0.00052 0.88737 D41 3.05090 0.00000 -0.00017 -0.00042 -0.00059 3.05031 D42 -1.17509 -0.00001 -0.00011 -0.00053 -0.00064 -1.17573 D43 3.04424 0.00000 -0.00005 -0.00043 -0.00049 3.04376 D44 -1.07594 0.00001 -0.00017 -0.00038 -0.00055 -1.07649 D45 0.98126 0.00000 -0.00012 -0.00049 -0.00061 0.98065 D46 -1.23315 0.00000 -0.00004 -0.00045 -0.00049 -1.23364 D47 0.92986 0.00000 -0.00016 -0.00040 -0.00056 0.92930 D48 2.98705 0.00000 -0.00011 -0.00051 -0.00061 2.98644 D49 3.07364 -0.00001 -0.00077 -0.00260 -0.00337 3.07027 D50 0.95383 -0.00001 -0.00081 -0.00268 -0.00349 0.95034 D51 -1.09539 -0.00002 -0.00078 -0.00271 -0.00349 -1.09887 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006525 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-1.313350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.275603 1.556684 -1.291973 2 6 0 -2.424014 1.212410 -0.268400 3 1 0 -2.028485 1.961800 0.416387 4 1 0 -3.494666 1.119630 -0.090748 5 6 0 -1.752156 -0.136655 -0.058873 6 6 0 -0.269461 -0.104648 -0.457106 7 1 0 -0.222100 0.137969 -1.521669 8 1 0 0.132774 -1.116015 -0.346783 9 6 0 0.612423 0.866931 0.321157 10 1 0 0.564629 0.666399 1.393027 11 1 0 0.265738 1.891705 0.176613 12 6 0 2.059878 0.824119 -0.113032 13 1 0 2.173900 0.919906 -1.193099 14 1 0 2.662621 1.583814 0.383631 15 6 0 -1.942114 -0.617491 1.378037 16 1 0 -1.521798 0.083970 2.098725 17 1 0 -1.458504 -1.585207 1.529052 18 1 0 -3.005226 -0.726720 1.589284 19 8 0 -2.429153 -1.025652 -0.948131 20 1 0 -2.052556 -1.902015 -0.852346 21 8 0 2.602040 -0.464651 0.264859 22 8 0 3.824858 -0.614679 -0.150849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090070 0.000000 3 H 1.773043 1.089478 0.000000 4 H 1.766372 1.089249 1.765255 0.000000 5 C 2.159150 1.521602 2.169273 2.148396 0.000000 6 C 2.735258 2.532263 2.850854 3.469153 1.535578 7 H 2.506470 2.752006 3.216435 3.704171 2.134540 8 H 3.719810 3.459028 3.837502 4.268722 2.143595 9 C 3.379148 3.112376 2.860454 4.135420 2.596698 10 H 4.008585 3.462724 3.058779 4.345674 2.849632 11 H 2.954218 2.809670 2.307784 3.848145 2.870817 12 C 4.552247 4.503355 4.276601 5.562444 3.931619 13 H 4.495925 4.699089 4.619094 5.778210 4.220984 14 H 5.214830 5.141687 4.706424 6.192955 4.758790 15 C 3.459365 2.508291 2.754083 2.754149 1.527089 16 H 3.772790 2.773202 2.571622 3.123874 2.181048 17 H 4.300851 3.462616 3.760873 3.753112 2.169342 18 H 3.748057 2.747549 3.091578 2.543829 2.152855 19 O 2.609648 2.339013 3.308673 2.544142 1.428083 20 H 3.493654 3.190395 4.066858 3.433664 1.958657 21 O 5.504628 5.325235 5.229952 6.309218 4.378517 22 O 6.575151 6.511565 6.420407 7.522425 5.598219 6 7 8 9 10 6 C 0.000000 7 H 1.092887 0.000000 8 H 1.093996 1.754642 0.000000 9 C 1.525575 2.150307 2.146691 0.000000 10 H 2.170993 3.064903 2.527931 1.091514 0.000000 11 H 2.161819 2.489525 3.055814 1.091441 1.752248 12 C 2.531169 2.768119 2.744538 1.511781 2.128113 13 H 2.749802 2.541692 3.004567 2.175774 3.056480 14 H 3.486380 3.747299 3.771300 2.172818 2.502420 15 C 2.535454 3.455064 2.743846 3.137860 2.816444 16 H 2.852402 3.846997 3.187175 2.885771 2.278247 17 H 2.747854 3.715499 2.504209 3.429392 3.030066 18 H 3.472621 4.262805 3.707688 4.151536 3.837077 19 O 2.398671 2.560086 2.633108 3.800545 4.160143 20 H 2.562454 2.821364 2.376775 4.018244 4.299780 21 O 2.982676 3.395674 2.625958 2.394757 2.589031 22 O 4.137315 4.338605 3.731114 3.568992 3.828029 11 12 13 14 15 11 H 0.000000 12 C 2.107741 0.000000 13 H 2.541965 1.090284 0.000000 14 H 2.425428 1.089545 1.779241 0.000000 15 C 3.551633 4.507491 5.090767 5.199825 0.000000 16 H 3.187115 4.274120 5.019271 4.764499 1.090002 17 H 4.109868 4.569498 5.184598 5.323378 1.092318 18 H 4.421651 5.564015 6.105439 6.238322 1.089387 19 O 4.127767 4.926504 5.003329 5.874441 2.411403 20 H 4.563502 4.989039 5.093356 5.992623 2.576201 21 O 3.319414 1.448334 2.055710 2.052799 4.681011 22 O 4.365378 2.277438 2.483324 2.543586 5.966194 16 17 18 19 20 16 H 0.000000 17 H 1.764848 0.000000 18 H 1.765590 1.770022 0.000000 19 O 3.367178 2.718768 2.619103 0.000000 20 H 3.596479 2.474737 2.872361 0.958651 0.000000 21 O 4.546438 4.397937 5.767514 5.205667 4.997943 22 O 5.842553 5.628313 7.049161 6.318007 6.057502 21 22 21 O 0.000000 22 O 1.300233 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 -2.276102 1.570264 -1.266218 2 6 0 -2.418643 1.213306 -0.246162 3 1 0 -2.019984 1.954568 0.445622 4 1 0 -3.488234 1.117415 -0.063831 5 6 0 -1.744565 -0.137645 -0.056904 6 6 0 -0.264093 -0.099453 -0.462788 7 1 0 -0.222741 0.156272 -1.524530 8 1 0 0.139553 -1.111748 -0.367103 9 6 0 0.621245 0.863256 0.322543 10 1 0 0.579467 0.649523 1.392111 11 1 0 0.272951 1.889426 0.192502 12 6 0 2.066342 0.827047 -0.120023 13 1 0 2.174386 0.936201 -1.199436 14 1 0 2.671176 1.581105 0.382650 15 6 0 -1.926286 -0.636272 1.375000 16 1 0 -1.502606 0.056645 2.101957 17 1 0 -1.441079 -1.605349 1.511466 18 1 0 -2.988140 -0.749017 1.590680 19 8 0 -2.425692 -1.016236 -0.953322 20 1 0 -2.047872 -1.893381 -0.870374 21 8 0 2.611597 -0.465797 0.239033 22 8 0 3.832247 -0.609637 -0.185148 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3660772 0.6665875 0.6429558 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 482.2707475692 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 = 482.2561711715 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000538 -0.000010 0.000034 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045255240 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001946 0.000000762 0.000007096 2 6 -0.000008441 -0.000002819 -0.000013358 3 1 -0.000011459 -0.000007199 -0.000007815 4 1 0.000007903 0.000003534 -0.000000740 5 6 0.000052298 0.000066308 0.000072033 6 6 -0.000020198 -0.000016288 -0.000019343 7 1 0.000002773 -0.000000926 0.000010188 8 1 0.000001035 0.000008839 -0.000003779 9 6 0.000014585 0.000006743 0.000000779 10 1 -0.000005106 0.000000307 0.000002153 11 1 0.000005423 -0.000013507 0.000004318 12 6 -0.000013746 0.000079789 -0.000037461 13 1 -0.000001864 -0.000012851 0.000018638 14 1 -0.000013300 -0.000016259 0.000008929 15 6 -0.000006779 -0.000014072 -0.000014869 16 1 0.000004501 -0.000003241 -0.000001189 17 1 -0.000003590 0.000005960 0.000006642 18 1 0.000013345 0.000002246 -0.000001211 19 8 -0.000024987 -0.000071886 -0.000041374 20 1 -0.000009168 0.000023915 -0.000007347 21 8 0.000095388 -0.000048756 -0.000000401 22 8 -0.000076667 0.000009401 0.000018112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095388 RMS 0.000027656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078860 RMS 0.000013091 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= -1.32D-07 DEPred=-1.31D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.64D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00129 0.00288 0.00352 0.00375 0.00463 Eigenvalues --- 0.00525 0.01109 0.03237 0.03550 0.04519 Eigenvalues --- 0.04839 0.04967 0.05294 0.05345 0.05438 Eigenvalues --- 0.05529 0.05627 0.05720 0.06397 0.07114 Eigenvalues --- 0.08468 0.08922 0.11362 0.12301 0.12620 Eigenvalues --- 0.13544 0.15909 0.15985 0.16000 0.16028 Eigenvalues --- 0.16057 0.16247 0.16328 0.16888 0.17341 Eigenvalues --- 0.21971 0.22462 0.23575 0.26980 0.28716 Eigenvalues --- 0.29382 0.29689 0.30795 0.31404 0.33879 Eigenvalues --- 0.33967 0.34012 0.34036 0.34156 0.34277 Eigenvalues --- 0.34328 0.34337 0.34363 0.34379 0.34552 Eigenvalues --- 0.34871 0.37186 0.42608 0.54009 0.64876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.91832466D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89795 0.24305 -0.17841 0.02991 0.00749 Iteration 1 RMS(Cart)= 0.00047757 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05993 -0.00001 -0.00001 -0.00001 -0.00002 2.05991 R2 2.05882 -0.00001 -0.00001 -0.00003 -0.00004 2.05878 R3 2.05838 -0.00001 -0.00001 -0.00002 -0.00003 2.05835 R4 2.87541 0.00000 -0.00001 0.00001 0.00000 2.87541 R5 2.90182 -0.00001 -0.00002 0.00000 -0.00002 2.90180 R6 2.88578 -0.00001 -0.00003 0.00002 -0.00002 2.88576 R7 2.69869 0.00008 0.00001 0.00011 0.00012 2.69880 R8 2.06526 -0.00001 -0.00001 -0.00002 -0.00003 2.06522 R9 2.06735 -0.00001 -0.00001 -0.00002 -0.00003 2.06733 R10 2.88292 0.00001 -0.00002 0.00002 0.00000 2.88292 R11 2.06266 0.00000 -0.00001 0.00000 -0.00001 2.06265 R12 2.06252 -0.00002 -0.00001 -0.00004 -0.00004 2.06248 R13 2.85685 -0.00001 0.00001 -0.00003 -0.00002 2.85683 R14 2.06034 -0.00002 -0.00001 -0.00005 -0.00006 2.06028 R15 2.05894 -0.00002 -0.00001 -0.00002 -0.00004 2.05891 R16 2.73695 0.00005 0.00001 0.00005 0.00006 2.73701 R17 2.05981 0.00000 0.00000 -0.00001 -0.00002 2.05979 R18 2.06418 -0.00001 -0.00001 -0.00001 -0.00002 2.06416 R19 2.05864 -0.00001 -0.00001 -0.00003 -0.00004 2.05860 R20 1.81159 -0.00003 0.00000 -0.00004 -0.00005 1.81154 R21 2.45708 -0.00008 0.00004 -0.00007 -0.00003 2.45705 A1 1.90026 0.00000 0.00001 -0.00001 -0.00001 1.90025 A2 1.89006 0.00000 0.00000 -0.00001 -0.00001 1.89006 A3 1.92751 0.00000 -0.00002 0.00005 0.00003 1.92755 A4 1.88906 -0.00001 0.00000 -0.00002 -0.00002 1.88904 A5 1.94228 0.00001 0.00002 -0.00001 0.00001 1.94228 A6 1.91349 0.00000 -0.00001 0.00001 0.00000 1.91349 A7 1.95212 0.00001 0.00001 0.00004 0.00005 1.95217 A8 1.93244 0.00001 -0.00001 0.00007 0.00006 1.93250 A9 1.83057 -0.00001 0.00003 -0.00009 -0.00006 1.83051 A10 1.95055 -0.00001 -0.00004 0.00003 -0.00001 1.95055 A11 1.88517 0.00000 0.00001 -0.00004 -0.00003 1.88514 A12 1.90810 0.00000 0.00000 -0.00002 -0.00002 1.90807 A13 1.87453 0.00001 0.00001 0.00003 0.00003 1.87456 A14 1.88556 0.00001 -0.00001 0.00001 0.00000 1.88556 A15 2.02543 -0.00001 -0.00001 0.00000 -0.00001 2.02542 A16 1.86244 0.00000 0.00002 -0.00001 0.00001 1.86244 A17 1.90762 0.00000 0.00002 -0.00002 0.00001 1.90763 A18 1.90157 0.00000 -0.00002 -0.00002 -0.00004 1.90153 A19 1.93761 0.00000 -0.00001 0.00002 0.00001 1.93762 A20 1.92494 0.00000 -0.00001 0.00001 0.00000 1.92494 A21 1.97025 0.00001 0.00000 0.00001 0.00001 1.97026 A22 1.86360 0.00000 0.00000 -0.00002 -0.00002 1.86359 A23 1.89521 0.00000 -0.00001 0.00000 -0.00001 1.89520 A24 1.86782 0.00000 0.00003 -0.00002 0.00001 1.86783 A25 1.96292 0.00000 0.00000 0.00005 0.00004 1.96297 A26 1.95951 0.00000 0.00001 -0.00005 -0.00004 1.95947 A27 1.88459 0.00000 0.00004 -0.00008 -0.00004 1.88456 A28 1.90971 0.00001 0.00001 0.00010 0.00010 1.90981 A29 1.87287 0.00000 -0.00002 -0.00001 -0.00003 1.87284 A30 1.86965 0.00000 -0.00003 -0.00002 -0.00004 1.86960 A31 1.95146 0.00000 -0.00002 0.00000 -0.00002 1.95144 A32 1.93261 0.00001 -0.00001 0.00005 0.00004 1.93264 A33 1.91285 0.00000 0.00000 0.00002 0.00002 1.91288 A34 1.88389 -0.00001 0.00000 -0.00004 -0.00003 1.88385 A35 1.88875 0.00000 0.00002 -0.00002 0.00000 1.88875 A36 1.89275 0.00000 0.00001 -0.00002 -0.00001 1.89274 A37 1.89719 0.00000 0.00000 0.00002 0.00002 1.89721 A38 1.95121 -0.00001 0.00005 -0.00009 -0.00004 1.95117 D1 0.94206 0.00000 -0.00003 -0.00027 -0.00030 0.94176 D2 3.12996 0.00000 -0.00008 -0.00015 -0.00023 3.12973 D3 -1.09693 0.00000 -0.00007 -0.00019 -0.00026 -1.09719 D4 -1.17058 0.00000 -0.00004 -0.00028 -0.00032 -1.17091 D5 1.01731 0.00000 -0.00009 -0.00016 -0.00025 1.01706 D6 3.07361 0.00000 -0.00008 -0.00020 -0.00028 3.07333 D7 3.02334 0.00000 -0.00005 -0.00025 -0.00029 3.02304 D8 -1.07195 0.00000 -0.00009 -0.00013 -0.00022 -1.07217 D9 0.98434 0.00000 -0.00009 -0.00017 -0.00025 0.98409 D10 -1.07272 0.00001 0.00030 0.00023 0.00054 -1.07218 D11 -3.07579 0.00000 0.00029 0.00023 0.00051 -3.07528 D12 1.06698 0.00001 0.00033 0.00024 0.00056 1.06754 D13 3.03260 0.00000 0.00033 0.00009 0.00043 3.03303 D14 1.02953 0.00000 0.00032 0.00008 0.00040 1.02993 D15 -1.11089 0.00000 0.00036 0.00009 0.00045 -1.11044 D16 0.93303 0.00000 0.00035 0.00012 0.00048 0.93351 D17 -1.07004 0.00000 0.00034 0.00012 0.00045 -1.06958 D18 3.07273 0.00000 0.00038 0.00013 0.00051 3.07323 D19 -1.03849 -0.00001 -0.00008 -0.00035 -0.00043 -1.03892 D20 -3.14002 0.00000 -0.00007 -0.00033 -0.00040 -3.14042 D21 1.05581 -0.00001 -0.00007 -0.00035 -0.00043 1.05539 D22 1.15029 0.00000 -0.00010 -0.00022 -0.00032 1.14996 D23 -0.95124 0.00000 -0.00009 -0.00021 -0.00029 -0.95154 D24 -3.03859 0.00000 -0.00009 -0.00023 -0.00032 -3.03892 D25 -3.04680 0.00000 -0.00011 -0.00026 -0.00038 -3.04717 D26 1.13486 0.00000 -0.00010 -0.00025 -0.00035 1.13451 D27 -0.95249 0.00000 -0.00010 -0.00027 -0.00037 -0.95287 D28 -3.13004 0.00000 0.00002 -0.00028 -0.00025 -3.13029 D29 1.06873 -0.00001 -0.00001 -0.00026 -0.00027 1.06846 D30 -1.05726 0.00000 0.00003 -0.00026 -0.00023 -1.05749 D31 0.99269 0.00000 -0.00013 -0.00040 -0.00054 0.99215 D32 -1.06935 0.00000 -0.00012 -0.00040 -0.00052 -1.06987 D33 3.12545 0.00000 -0.00016 -0.00038 -0.00054 3.12491 D34 3.11488 0.00000 -0.00011 -0.00038 -0.00050 3.11439 D35 1.05285 0.00000 -0.00011 -0.00037 -0.00048 1.05237 D36 -1.03554 0.00000 -0.00014 -0.00036 -0.00050 -1.03604 D37 -1.13929 0.00000 -0.00010 -0.00041 -0.00051 -1.13980 D38 3.08186 0.00000 -0.00009 -0.00040 -0.00049 3.08137 D39 0.99347 0.00000 -0.00012 -0.00039 -0.00051 0.99296 D40 0.88737 0.00000 0.00003 -0.00030 -0.00027 0.88710 D41 3.05031 0.00001 0.00004 -0.00017 -0.00013 3.05018 D42 -1.17573 0.00000 0.00004 -0.00027 -0.00023 -1.17597 D43 3.04376 0.00000 0.00000 -0.00026 -0.00026 3.04350 D44 -1.07649 0.00000 0.00001 -0.00014 -0.00013 -1.07662 D45 0.98065 0.00000 0.00001 -0.00024 -0.00023 0.98043 D46 -1.23364 -0.00001 0.00002 -0.00030 -0.00028 -1.23392 D47 0.92930 0.00000 0.00003 -0.00017 -0.00015 0.92915 D48 2.98644 0.00000 0.00002 -0.00027 -0.00025 2.98619 D49 3.07027 0.00000 0.00004 -0.00151 -0.00147 3.06880 D50 0.95034 0.00000 0.00004 -0.00152 -0.00149 0.94885 D51 -1.09887 -0.00001 0.00006 -0.00162 -0.00157 -1.10044 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001898 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-4.474549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.275980 1.556585 -1.292078 2 6 0 -2.424377 1.212265 -0.268528 3 1 0 -2.029196 1.961790 0.416279 4 1 0 -3.495002 1.119142 -0.090991 5 6 0 -1.752104 -0.136576 -0.058884 6 6 0 -0.269483 -0.104291 -0.457324 7 1 0 -0.222270 0.138689 -1.521793 8 1 0 0.132870 -1.115638 -0.347386 9 6 0 0.612423 0.867085 0.321171 10 1 0 0.564387 0.666505 1.393016 11 1 0 0.265950 1.891906 0.176635 12 6 0 2.059948 0.824046 -0.112722 13 1 0 2.174235 0.919603 -1.192747 14 1 0 2.662645 1.583695 0.384026 15 6 0 -1.941750 -0.617349 1.378079 16 1 0 -1.521187 0.084098 2.098624 17 1 0 -1.458186 -1.585082 1.529047 18 1 0 -3.004794 -0.726478 1.589612 19 8 0 -2.429026 -1.025875 -0.947999 20 1 0 -2.052065 -1.902069 -0.852347 21 8 0 2.601863 -0.464763 0.265517 22 8 0 3.824127 -0.615683 -0.151441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090060 0.000000 3 H 1.773013 1.089457 0.000000 4 H 1.766347 1.089234 1.765210 0.000000 5 C 2.159167 1.521602 2.169263 2.148383 0.000000 6 C 2.735206 2.532298 2.851047 3.469145 1.535566 7 H 2.506177 2.751820 3.216334 3.703952 2.134542 8 H 3.719647 3.459027 3.837744 4.268657 2.143577 9 C 3.379474 3.112723 2.861045 4.135740 2.596684 10 H 4.008697 3.462845 3.059159 4.345779 2.849401 11 H 2.954821 2.810328 2.308681 3.848837 2.871019 12 C 4.552775 4.503794 4.277313 5.562825 3.931595 13 H 4.496667 4.699687 4.619951 5.778748 4.221054 14 H 5.215369 5.142138 4.707162 6.193389 4.758730 15 C 3.459398 2.508333 2.754027 2.754298 1.527079 16 H 3.772901 2.773431 2.571786 3.124367 2.181023 17 H 4.300884 3.462651 3.760932 3.753128 2.169351 18 H 3.748023 2.747416 3.091163 2.543824 2.152848 19 O 2.609772 2.339011 3.308665 2.543986 1.428146 20 H 3.493678 3.190382 4.066859 3.433576 1.958705 21 O 5.505024 5.325478 5.230449 6.309328 4.378353 22 O 6.575036 6.511445 6.420831 7.522162 5.597541 6 7 8 9 10 6 C 0.000000 7 H 1.092869 0.000000 8 H 1.093982 1.754620 0.000000 9 C 1.525576 2.150300 2.146656 0.000000 10 H 2.170996 3.064887 2.528090 1.091509 0.000000 11 H 2.161804 2.489335 3.055753 1.091417 1.752214 12 C 2.531167 2.768342 2.744280 1.511769 2.128090 13 H 2.749720 2.541915 3.003999 2.175767 3.056442 14 H 3.486336 3.747389 3.771090 2.172762 2.502396 15 C 2.535431 3.455064 2.744006 3.137578 2.815888 16 H 2.852214 3.846763 3.187199 2.885255 2.277432 17 H 2.747986 3.715710 2.504563 3.429214 3.029678 18 H 3.472606 4.262839 3.707876 4.151222 3.836418 19 O 2.398688 2.560317 2.632889 3.800592 4.159930 20 H 2.562352 2.821525 2.376426 4.018066 4.299424 21 O 2.982795 3.396227 2.625874 2.394742 2.588886 22 O 4.136753 4.338234 3.730111 3.568895 3.828219 11 12 13 14 15 11 H 0.000000 12 C 2.107719 0.000000 13 H 2.542072 1.090251 0.000000 14 H 2.425315 1.089527 1.779262 0.000000 15 C 3.551586 4.507071 5.090452 5.199345 0.000000 16 H 3.186858 4.273418 5.018698 4.763726 1.089993 17 H 4.109879 4.569088 5.184215 5.322919 1.092306 18 H 4.421562 5.563603 6.105198 6.237805 1.089366 19 O 4.128092 4.926538 5.003478 5.874458 2.411425 20 H 4.563578 4.988727 5.093065 5.992300 2.576330 21 O 3.319379 1.448366 2.055692 2.052782 4.680331 22 O 4.365348 2.277421 2.482654 2.544214 5.965297 16 17 18 19 20 16 H 0.000000 17 H 1.764809 0.000000 18 H 1.765564 1.769991 0.000000 19 O 3.367213 2.718639 2.619278 0.000000 20 H 3.596515 2.474714 2.872781 0.958626 0.000000 21 O 4.545445 4.397229 5.766830 5.205508 4.997451 22 O 5.841650 5.627309 7.048242 6.317016 6.056046 21 22 21 O 0.000000 22 O 1.300216 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 -2.276602 1.569640 -1.266765 2 6 0 -2.419074 1.212923 -0.246625 3 1 0 -2.020830 1.954566 0.444956 4 1 0 -3.488624 1.116630 -0.064365 5 6 0 -1.744432 -0.137677 -0.056861 6 6 0 -0.264046 -0.099165 -0.462987 7 1 0 -0.222889 0.156612 -1.524706 8 1 0 0.139826 -1.111364 -0.367395 9 6 0 0.621226 0.863665 0.322274 10 1 0 0.579247 0.650197 1.391881 11 1 0 0.273031 1.889807 0.191944 12 6 0 2.066390 0.827250 -0.120013 13 1 0 2.174669 0.935867 -1.199423 14 1 0 2.671107 1.581475 0.382511 15 6 0 -1.925761 -0.635837 1.375245 16 1 0 -1.501896 0.057328 2.101844 17 1 0 -1.440494 -1.604838 1.511942 18 1 0 -2.987530 -0.748536 1.591263 19 8 0 -2.425403 -1.016909 -0.952869 20 1 0 -2.047125 -1.893818 -0.869801 21 8 0 2.611546 -0.465472 0.239763 22 8 0 3.831644 -0.610184 -0.185654 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3654559 0.6666726 0.6430256 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 482.2752870390 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 = 482.2607107020 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 -0.000014 -0.000024 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045255293 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000296 -0.000000637 0.000001037 2 6 0.000000597 -0.000008589 -0.000008689 3 1 0.000000169 0.000003421 0.000001670 4 1 -0.000001460 0.000000545 0.000001718 5 6 0.000034871 0.000033611 0.000043329 6 6 -0.000017894 -0.000009001 -0.000007741 7 1 0.000004130 -0.000001304 -0.000000324 8 1 0.000001777 -0.000000753 -0.000000461 9 6 0.000009564 0.000004539 -0.000000184 10 1 -0.000002156 -0.000001049 0.000003125 11 1 -0.000003787 0.000002601 0.000003858 12 6 -0.000025254 0.000051079 -0.000018777 13 1 0.000002378 -0.000006899 0.000003756 14 1 -0.000003209 -0.000004318 0.000007924 15 6 -0.000004128 -0.000005889 -0.000014843 16 1 0.000000314 0.000001260 0.000003532 17 1 0.000001372 0.000000121 0.000002466 18 1 0.000000510 -0.000000600 -0.000000180 19 8 -0.000023109 -0.000028175 -0.000029338 20 1 0.000001898 0.000002337 -0.000001981 21 8 0.000081979 -0.000033867 -0.000008847 22 8 -0.000058267 0.000001568 0.000018950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081979 RMS 0.000018667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060913 RMS 0.000008759 Search for a local minimum. Step number 8 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 8 DE= -5.36D-08 DEPred=-4.47D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00140 0.00289 0.00328 0.00364 0.00503 Eigenvalues --- 0.00528 0.01106 0.03260 0.03548 0.04403 Eigenvalues --- 0.04828 0.04909 0.05222 0.05298 0.05439 Eigenvalues --- 0.05533 0.05620 0.05716 0.06435 0.07120 Eigenvalues --- 0.08474 0.08893 0.11387 0.12322 0.12632 Eigenvalues --- 0.13533 0.15859 0.15996 0.16000 0.16024 Eigenvalues --- 0.16059 0.16218 0.16362 0.17006 0.17598 Eigenvalues --- 0.21946 0.22488 0.23737 0.26867 0.28561 Eigenvalues --- 0.29379 0.29457 0.30587 0.31185 0.33881 Eigenvalues --- 0.33961 0.33986 0.34118 0.34168 0.34257 Eigenvalues --- 0.34306 0.34341 0.34363 0.34449 0.34637 Eigenvalues --- 0.35801 0.38159 0.40641 0.53599 0.62117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.40337985D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45017 -0.31108 -0.26058 0.08323 0.03826 Iteration 1 RMS(Cart)= 0.00024555 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 0.00000 -0.00002 0.00001 -0.00001 2.05990 R2 2.05878 0.00000 -0.00003 0.00003 0.00000 2.05878 R3 2.05835 0.00000 -0.00003 0.00002 -0.00001 2.05835 R4 2.87541 0.00000 0.00000 -0.00003 -0.00002 2.87539 R5 2.90180 -0.00001 -0.00003 -0.00002 -0.00006 2.90174 R6 2.88576 -0.00001 0.00000 -0.00005 -0.00005 2.88571 R7 2.69880 0.00004 0.00012 0.00005 0.00017 2.69897 R8 2.06522 0.00000 -0.00003 0.00002 -0.00001 2.06521 R9 2.06733 0.00000 -0.00003 0.00002 -0.00001 2.06732 R10 2.88292 0.00001 0.00001 0.00001 0.00002 2.88294 R11 2.06265 0.00000 -0.00002 0.00002 0.00000 2.06266 R12 2.06248 0.00000 -0.00003 0.00003 0.00000 2.06248 R13 2.85683 0.00000 -0.00002 0.00001 -0.00001 2.85682 R14 2.06028 0.00000 -0.00005 0.00001 -0.00004 2.06024 R15 2.05891 0.00000 -0.00004 0.00002 -0.00002 2.05889 R16 2.73701 0.00004 0.00006 0.00011 0.00016 2.73718 R17 2.05979 0.00000 -0.00002 0.00003 0.00001 2.05980 R18 2.06416 0.00000 -0.00002 0.00001 -0.00001 2.06415 R19 2.05860 0.00000 -0.00004 0.00002 -0.00001 2.05859 R20 1.81154 0.00000 -0.00004 0.00002 -0.00002 1.81152 R21 2.45705 -0.00006 -0.00005 -0.00004 -0.00009 2.45696 A1 1.90025 0.00000 -0.00001 0.00001 -0.00001 1.90025 A2 1.89006 0.00000 0.00000 0.00001 0.00001 1.89007 A3 1.92755 0.00000 0.00003 -0.00003 0.00000 1.92755 A4 1.88904 0.00000 -0.00002 0.00000 -0.00002 1.88902 A5 1.94228 0.00000 0.00002 -0.00001 0.00001 1.94229 A6 1.91349 0.00000 -0.00001 0.00002 0.00001 1.91350 A7 1.95217 0.00000 -0.00001 0.00003 0.00002 1.95219 A8 1.93250 0.00000 0.00004 -0.00001 0.00004 1.93254 A9 1.83051 0.00000 -0.00002 -0.00003 -0.00005 1.83046 A10 1.95055 0.00000 0.00001 0.00002 0.00004 1.95058 A11 1.88514 0.00000 -0.00003 0.00001 -0.00002 1.88513 A12 1.90807 0.00000 0.00001 -0.00003 -0.00003 1.90805 A13 1.87456 0.00000 0.00002 0.00002 0.00004 1.87460 A14 1.88556 0.00000 0.00000 0.00003 0.00004 1.88560 A15 2.02542 -0.00001 -0.00001 -0.00006 -0.00007 2.02536 A16 1.86244 0.00000 -0.00001 0.00001 0.00000 1.86245 A17 1.90763 0.00000 -0.00001 0.00001 0.00000 1.90762 A18 1.90153 0.00000 0.00000 0.00000 0.00000 1.90153 A19 1.93762 0.00000 0.00001 -0.00002 -0.00002 1.93761 A20 1.92494 0.00000 -0.00001 0.00000 0.00000 1.92493 A21 1.97026 0.00000 0.00002 -0.00001 0.00001 1.97027 A22 1.86359 0.00000 -0.00001 -0.00002 -0.00003 1.86355 A23 1.89520 0.00000 -0.00001 0.00001 0.00000 1.89521 A24 1.86783 0.00000 0.00000 0.00004 0.00004 1.86787 A25 1.96297 0.00000 0.00002 0.00005 0.00007 1.96303 A26 1.95947 0.00000 -0.00001 -0.00002 -0.00004 1.95943 A27 1.88456 0.00000 -0.00002 0.00001 -0.00001 1.88455 A28 1.90981 0.00000 0.00008 0.00003 0.00011 1.90992 A29 1.87284 -0.00001 -0.00003 -0.00005 -0.00008 1.87276 A30 1.86960 0.00000 -0.00005 -0.00002 -0.00007 1.86953 A31 1.95144 0.00000 0.00001 -0.00002 -0.00001 1.95143 A32 1.93264 0.00000 0.00004 -0.00001 0.00003 1.93267 A33 1.91288 0.00000 0.00000 0.00001 0.00001 1.91289 A34 1.88385 0.00000 -0.00003 0.00001 -0.00003 1.88383 A35 1.88875 0.00000 -0.00002 0.00001 -0.00001 1.88874 A36 1.89274 0.00000 -0.00001 0.00002 0.00001 1.89275 A37 1.89721 0.00000 0.00005 -0.00008 -0.00003 1.89717 A38 1.95117 0.00001 -0.00003 0.00010 0.00007 1.95123 D1 0.94176 0.00000 -0.00004 0.00004 0.00000 0.94176 D2 3.12973 0.00000 0.00000 0.00009 0.00008 3.12981 D3 -1.09719 0.00000 0.00001 0.00003 0.00004 -1.09715 D4 -1.17091 0.00000 -0.00005 0.00006 0.00000 -1.17090 D5 1.01706 0.00000 -0.00002 0.00011 0.00009 1.01715 D6 3.07333 0.00000 0.00000 0.00005 0.00005 3.07337 D7 3.02304 0.00000 -0.00004 0.00005 0.00001 3.02306 D8 -1.07217 0.00000 0.00000 0.00010 0.00010 -1.07207 D9 0.98409 0.00000 0.00002 0.00004 0.00006 0.98415 D10 -1.07218 0.00000 0.00005 0.00001 0.00006 -1.07212 D11 -3.07528 0.00000 0.00005 -0.00003 0.00002 -3.07525 D12 1.06754 0.00000 0.00005 -0.00001 0.00004 1.06758 D13 3.03303 0.00000 0.00000 -0.00002 -0.00003 3.03300 D14 1.02993 0.00000 -0.00001 -0.00006 -0.00007 1.02986 D15 -1.11044 0.00000 -0.00001 -0.00004 -0.00005 -1.11049 D16 0.93351 0.00000 0.00000 0.00000 0.00000 0.93351 D17 -1.06958 0.00000 0.00000 -0.00004 -0.00004 -1.06963 D18 3.07323 0.00000 0.00000 -0.00002 -0.00002 3.07321 D19 -1.03892 0.00000 -0.00007 0.00004 -0.00003 -1.03895 D20 -3.14042 0.00000 -0.00007 0.00005 -0.00001 -3.14043 D21 1.05539 0.00000 -0.00008 0.00004 -0.00004 1.05534 D22 1.14996 0.00000 -0.00005 0.00009 0.00004 1.15001 D23 -0.95154 0.00000 -0.00004 0.00011 0.00007 -0.95147 D24 -3.03892 0.00000 -0.00006 0.00009 0.00003 -3.03888 D25 -3.04717 0.00000 -0.00007 0.00009 0.00002 -3.04715 D26 1.13451 0.00000 -0.00007 0.00011 0.00005 1.13455 D27 -0.95287 0.00000 -0.00008 0.00009 0.00001 -0.95286 D28 -3.13029 0.00000 -0.00015 -0.00012 -0.00027 -3.13056 D29 1.06846 0.00000 -0.00011 -0.00014 -0.00025 1.06821 D30 -1.05749 0.00000 -0.00011 -0.00016 -0.00027 -1.05776 D31 0.99215 0.00000 -0.00002 0.00012 0.00010 0.99225 D32 -1.06987 0.00000 0.00000 0.00015 0.00015 -1.06972 D33 3.12491 0.00000 -0.00001 0.00011 0.00009 3.12501 D34 3.11439 0.00000 -0.00001 0.00011 0.00009 3.11448 D35 1.05237 0.00000 0.00001 0.00014 0.00015 1.05251 D36 -1.03604 0.00000 0.00000 0.00009 0.00009 -1.03595 D37 -1.13980 0.00000 -0.00002 0.00012 0.00009 -1.13970 D38 3.08137 0.00000 -0.00001 0.00015 0.00015 3.08152 D39 0.99296 0.00000 -0.00001 0.00011 0.00009 0.99306 D40 0.88710 0.00000 -0.00016 -0.00008 -0.00024 0.88686 D41 3.05018 0.00000 -0.00005 -0.00002 -0.00006 3.05011 D42 -1.17597 0.00000 -0.00013 -0.00005 -0.00018 -1.17614 D43 3.04350 0.00000 -0.00014 -0.00011 -0.00025 3.04325 D44 -1.07662 0.00000 -0.00003 -0.00005 -0.00008 -1.07669 D45 0.98043 0.00000 -0.00011 -0.00008 -0.00019 0.98024 D46 -1.23392 0.00000 -0.00016 -0.00010 -0.00027 -1.23419 D47 0.92915 0.00000 -0.00005 -0.00004 -0.00009 0.92906 D48 2.98619 0.00000 -0.00013 -0.00008 -0.00020 2.98599 D49 3.06880 0.00000 -0.00063 -0.00071 -0.00134 3.06746 D50 0.94885 0.00000 -0.00062 -0.00075 -0.00137 0.94748 D51 -1.10044 0.00000 -0.00068 -0.00075 -0.00143 -1.10187 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001821 0.001800 NO RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-2.063590D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.275905 1.556483 -1.292165 2 6 0 -2.424316 1.212246 -0.268598 3 1 0 -2.029152 1.961834 0.416151 4 1 0 -3.494939 1.119141 -0.091056 5 6 0 -1.752043 -0.136564 -0.058840 6 6 0 -0.269444 -0.104325 -0.457249 7 1 0 -0.222169 0.138626 -1.521716 8 1 0 0.132928 -1.115655 -0.347255 9 6 0 0.612394 0.867105 0.321276 10 1 0 0.564360 0.666483 1.393114 11 1 0 0.265812 1.891895 0.176804 12 6 0 2.059921 0.824192 -0.112602 13 1 0 2.174269 0.919538 -1.192618 14 1 0 2.662502 1.583923 0.384139 15 6 0 -1.941775 -0.617321 1.378087 16 1 0 -1.521249 0.084138 2.098647 17 1 0 -1.458215 -1.585040 1.529121 18 1 0 -3.004823 -0.726440 1.589571 19 8 0 -2.428993 -1.025924 -0.948014 20 1 0 -2.051880 -1.902054 -0.852479 21 8 0 2.602026 -0.464570 0.265851 22 8 0 3.823719 -0.616108 -0.152404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090053 0.000000 3 H 1.773004 1.089458 0.000000 4 H 1.766345 1.089230 1.765197 0.000000 5 C 2.159150 1.521590 2.169258 2.148376 0.000000 6 C 2.735188 2.532276 2.851038 3.469119 1.535536 7 H 2.506161 2.751802 3.216303 3.703947 2.134538 8 H 3.719631 3.459018 3.837749 4.268650 2.143576 9 C 3.379454 3.112665 2.860979 4.135666 2.596614 10 H 4.008733 3.462850 3.059199 4.345753 2.849347 11 H 2.954776 2.810177 2.308471 3.848655 2.870873 12 C 4.552693 4.503699 4.277187 5.562727 3.931541 13 H 4.496628 4.699625 4.619878 5.778685 4.220987 14 H 5.215229 5.141977 4.706959 6.193215 4.758625 15 C 3.459381 2.508332 2.754088 2.754270 1.527051 16 H 3.772919 2.773446 2.571867 3.124337 2.180992 17 H 4.300865 3.462651 3.760982 3.753107 2.169340 18 H 3.747994 2.747413 3.091224 2.543794 2.152828 19 O 2.609732 2.339023 3.308703 2.543998 1.428234 20 H 3.493564 3.190374 4.066887 3.433629 1.958755 21 O 5.505114 5.325548 5.230472 6.309399 4.378463 22 O 6.574544 6.511093 6.420681 7.521809 5.597128 6 7 8 9 10 6 C 0.000000 7 H 1.092862 0.000000 8 H 1.093979 1.754615 0.000000 9 C 1.525587 2.150301 2.146662 0.000000 10 H 2.170995 3.064881 2.528049 1.091510 0.000000 11 H 2.161809 2.489387 3.055758 1.091415 1.752192 12 C 2.531179 2.768309 2.744334 1.511762 2.128088 13 H 2.749690 2.541858 3.003951 2.175793 3.056445 14 H 3.486319 3.747331 3.771128 2.172722 2.502385 15 C 2.535413 3.455048 2.744000 3.137540 2.815864 16 H 2.852217 3.846766 3.187200 2.885225 2.277426 17 H 2.747974 3.715701 2.504564 3.429188 3.029630 18 H 3.472578 4.262817 3.707865 4.151171 3.836391 19 O 2.398718 2.560348 2.632945 3.800617 4.159962 20 H 2.562249 2.821364 2.376355 4.017997 4.299393 21 O 2.982950 3.396368 2.626073 2.394799 2.588839 22 O 4.136283 4.337493 3.729538 3.568880 3.828458 11 12 13 14 15 11 H 0.000000 12 C 2.107742 0.000000 13 H 2.542244 1.090230 0.000000 14 H 2.425275 1.089517 1.779309 0.000000 15 C 3.551435 4.507071 5.090411 5.199306 0.000000 16 H 3.186699 4.273416 5.018683 4.763682 1.089997 17 H 4.109757 4.569128 5.184179 5.322933 1.092301 18 H 4.421384 5.563586 6.105147 6.237741 1.089359 19 O 4.128057 4.926580 5.003466 5.874457 2.411448 20 H 4.563461 4.988662 5.092879 5.992217 2.576448 21 O 3.319451 1.448451 2.055690 2.052796 4.680442 22 O 4.365452 2.277506 2.482124 2.544886 5.965177 16 17 18 19 20 16 H 0.000000 17 H 1.764792 0.000000 18 H 1.765555 1.769985 0.000000 19 O 3.367251 2.718679 2.619276 0.000000 20 H 3.596620 2.474864 2.872939 0.958616 0.000000 21 O 4.545506 4.397370 5.766938 5.205741 4.997586 22 O 5.841769 5.627182 7.048095 6.316435 6.055281 21 22 21 O 0.000000 22 O 1.300167 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 -2.276465 1.569009 -1.267574 2 6 0 -2.419003 1.212783 -0.247279 3 1 0 -2.020828 1.954776 0.443968 4 1 0 -3.488561 1.116566 -0.065037 5 6 0 -1.744350 -0.137699 -0.056818 6 6 0 -0.263963 -0.099374 -0.462846 7 1 0 -0.222688 0.155946 -1.524663 8 1 0 0.139938 -1.111512 -0.366766 9 6 0 0.621181 0.863840 0.322109 10 1 0 0.579147 0.650759 1.391793 11 1 0 0.272868 1.889892 0.191409 12 6 0 2.066373 0.827394 -0.120065 13 1 0 2.174773 0.935367 -1.199506 14 1 0 2.670933 1.581914 0.382184 15 6 0 -1.925840 -0.635269 1.375442 16 1 0 -1.502064 0.058208 2.101802 17 1 0 -1.440569 -1.604193 1.512624 18 1 0 -2.987623 -0.747886 1.591397 19 8 0 -2.425285 -1.017364 -0.952570 20 1 0 -2.046847 -1.894168 -0.869244 21 8 0 2.611719 -0.465129 0.240477 22 8 0 3.831266 -0.610598 -0.186113 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3650290 0.6667081 0.6430565 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 482.2757378176 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 = 482.2611613332 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 0.000007 0.000000 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.045255313 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000100 -0.000000021 -0.000002681 2 6 0.000000279 -0.000002955 -0.000001950 3 1 0.000000048 0.000002864 0.000002379 4 1 -0.000003330 -0.000000481 0.000000832 5 6 0.000003996 0.000000646 0.000001470 6 6 -0.000005416 -0.000000619 -0.000000014 7 1 0.000002226 -0.000000104 -0.000003898 8 1 0.000002375 -0.000002272 0.000000428 9 6 0.000007856 -0.000003382 -0.000000163 10 1 -0.000000547 -0.000001281 0.000002552 11 1 -0.000000663 0.000003983 0.000000763 12 6 -0.000011753 0.000011155 -0.000001427 13 1 0.000003197 0.000001778 -0.000003528 14 1 0.000003403 0.000003842 0.000002981 15 6 0.000000426 -0.000002020 -0.000001781 16 1 -0.000001012 0.000001123 0.000002765 17 1 0.000001814 -0.000003008 0.000000409 18 1 -0.000003499 -0.000001491 -0.000000297 19 8 -0.000005745 0.000006616 -0.000004287 20 1 0.000005341 -0.000008067 0.000000119 21 8 0.000024574 -0.000011820 -0.000001863 22 8 -0.000023468 0.000005515 0.000007193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024574 RMS 0.000005724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024891 RMS 0.000003207 Search for a local minimum. Step number 9 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 8 9 DE= -1.97D-08 DEPred=-2.06D-08 R= 9.54D-01 Trust test= 9.54D-01 RLast= 2.56D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00149 0.00279 0.00294 0.00361 0.00497 Eigenvalues --- 0.00509 0.01104 0.03257 0.03545 0.04378 Eigenvalues --- 0.04816 0.04889 0.05221 0.05300 0.05439 Eigenvalues --- 0.05534 0.05619 0.05717 0.06381 0.07140 Eigenvalues --- 0.08480 0.08869 0.11415 0.12319 0.12635 Eigenvalues --- 0.13535 0.15787 0.15993 0.16000 0.16034 Eigenvalues --- 0.16058 0.16230 0.16386 0.17096 0.17650 Eigenvalues --- 0.21969 0.22631 0.23830 0.26800 0.28373 Eigenvalues --- 0.29381 0.29454 0.30540 0.32001 0.33882 Eigenvalues --- 0.33975 0.34032 0.34123 0.34178 0.34266 Eigenvalues --- 0.34320 0.34358 0.34371 0.34445 0.34678 Eigenvalues --- 0.36114 0.37147 0.42406 0.52929 0.57729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.80286962D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20084 -0.20334 -0.01489 -0.02891 0.04630 Iteration 1 RMS(Cart)= 0.00018865 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 0.00001 0.00000 2.05991 R2 2.05878 0.00000 0.00000 0.00001 0.00001 2.05879 R3 2.05835 0.00000 0.00000 0.00001 0.00001 2.05835 R4 2.87539 0.00000 0.00000 0.00001 0.00001 2.87539 R5 2.90174 0.00000 -0.00001 0.00001 0.00000 2.90174 R6 2.88571 0.00000 -0.00001 0.00001 0.00000 2.88571 R7 2.69897 0.00000 0.00005 -0.00001 0.00004 2.69901 R8 2.06521 0.00000 0.00000 0.00001 0.00001 2.06522 R9 2.06732 0.00000 0.00000 0.00001 0.00001 2.06733 R10 2.88294 0.00001 0.00001 0.00001 0.00002 2.88296 R11 2.06266 0.00000 0.00000 0.00000 0.00001 2.06266 R12 2.06248 0.00000 0.00000 0.00001 0.00001 2.06248 R13 2.85682 0.00000 -0.00001 -0.00001 -0.00002 2.85680 R14 2.06024 0.00000 -0.00001 0.00001 0.00001 2.06024 R15 2.05889 0.00001 -0.00001 0.00002 0.00001 2.05890 R16 2.73718 0.00001 0.00005 0.00000 0.00005 2.73723 R17 2.05980 0.00000 0.00000 0.00001 0.00001 2.05981 R18 2.06415 0.00000 0.00000 0.00001 0.00001 2.06416 R19 2.05859 0.00000 0.00000 0.00001 0.00001 2.05860 R20 1.81152 0.00001 -0.00001 0.00002 0.00001 1.81154 R21 2.45696 -0.00002 -0.00004 -0.00001 -0.00005 2.45691 A1 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A2 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A3 1.92755 0.00000 0.00000 -0.00001 -0.00001 1.92754 A4 1.88902 0.00000 -0.00001 0.00000 -0.00001 1.88901 A5 1.94229 0.00000 0.00000 0.00001 0.00002 1.94231 A6 1.91350 0.00000 0.00001 -0.00001 0.00000 1.91350 A7 1.95219 0.00000 0.00001 0.00000 0.00001 1.95220 A8 1.93254 0.00000 0.00001 -0.00001 0.00001 1.93254 A9 1.83046 0.00000 -0.00003 0.00001 -0.00001 1.83044 A10 1.95058 0.00000 0.00002 0.00000 0.00002 1.95060 A11 1.88513 0.00000 -0.00001 0.00000 -0.00001 1.88511 A12 1.90805 0.00000 -0.00001 0.00000 -0.00001 1.90804 A13 1.87460 0.00000 0.00001 0.00000 0.00002 1.87462 A14 1.88560 0.00000 0.00001 0.00000 0.00001 1.88560 A15 2.02536 0.00000 -0.00001 0.00002 0.00000 2.02536 A16 1.86245 0.00000 -0.00001 0.00000 -0.00001 1.86244 A17 1.90762 0.00000 0.00000 0.00001 0.00001 1.90763 A18 1.90153 0.00000 0.00000 -0.00002 -0.00002 1.90151 A19 1.93761 0.00000 -0.00001 -0.00001 -0.00001 1.93759 A20 1.92493 0.00000 0.00000 0.00001 0.00001 1.92494 A21 1.97027 0.00000 0.00001 0.00000 0.00001 1.97028 A22 1.86355 0.00000 -0.00001 0.00000 0.00000 1.86355 A23 1.89521 0.00000 0.00001 0.00000 0.00000 1.89521 A24 1.86787 0.00000 0.00000 0.00000 0.00000 1.86787 A25 1.96303 0.00000 0.00001 0.00002 0.00003 1.96307 A26 1.95943 0.00000 0.00000 0.00002 0.00002 1.95945 A27 1.88455 0.00000 -0.00001 -0.00002 -0.00002 1.88453 A28 1.90992 0.00000 0.00003 -0.00002 0.00001 1.90994 A29 1.87276 0.00000 -0.00002 0.00000 -0.00002 1.87273 A30 1.86953 0.00000 -0.00002 0.00000 -0.00002 1.86951 A31 1.95143 0.00000 0.00000 0.00001 0.00001 1.95144 A32 1.93267 0.00000 0.00001 0.00000 0.00001 1.93268 A33 1.91289 0.00000 0.00000 -0.00001 -0.00001 1.91288 A34 1.88383 0.00000 -0.00001 0.00001 0.00000 1.88382 A35 1.88874 0.00000 -0.00001 0.00000 -0.00001 1.88873 A36 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A37 1.89717 0.00000 -0.00001 0.00000 -0.00001 1.89716 A38 1.95123 0.00000 0.00000 -0.00001 -0.00001 1.95123 D1 0.94176 0.00000 0.00004 0.00003 0.00006 0.94182 D2 3.12981 0.00000 0.00008 0.00002 0.00010 3.12991 D3 -1.09715 0.00000 0.00006 0.00002 0.00008 -1.09707 D4 -1.17090 0.00000 0.00004 0.00002 0.00006 -1.17085 D5 1.01715 0.00000 0.00008 0.00001 0.00009 1.01724 D6 3.07337 0.00000 0.00006 0.00001 0.00008 3.07345 D7 3.02306 0.00000 0.00004 0.00002 0.00006 3.02312 D8 -1.07207 0.00000 0.00008 0.00001 0.00010 -1.07198 D9 0.98415 0.00000 0.00007 0.00001 0.00008 0.98423 D10 -1.07212 0.00000 0.00006 0.00005 0.00011 -1.07201 D11 -3.07525 0.00000 0.00006 0.00005 0.00011 -3.07515 D12 1.06758 0.00000 0.00006 0.00007 0.00013 1.06771 D13 3.03300 0.00000 0.00002 0.00006 0.00008 3.03308 D14 1.02986 0.00000 0.00002 0.00006 0.00008 1.02994 D15 -1.11049 0.00000 0.00002 0.00008 0.00010 -1.11039 D16 0.93351 0.00000 0.00003 0.00006 0.00009 0.93360 D17 -1.06963 0.00000 0.00002 0.00007 0.00009 -1.06954 D18 3.07321 0.00000 0.00003 0.00008 0.00011 3.07332 D19 -1.03895 0.00000 0.00004 0.00009 0.00012 -1.03883 D20 -3.14043 0.00000 0.00004 0.00007 0.00011 -3.14032 D21 1.05534 0.00000 0.00003 0.00008 0.00011 1.05545 D22 1.15001 0.00000 0.00007 0.00008 0.00015 1.15016 D23 -0.95147 0.00000 0.00007 0.00007 0.00014 -0.95133 D24 -3.03888 0.00000 0.00006 0.00008 0.00014 -3.03875 D25 -3.04715 0.00000 0.00006 0.00008 0.00014 -3.04701 D26 1.13455 0.00000 0.00007 0.00006 0.00013 1.13468 D27 -0.95286 0.00000 0.00005 0.00007 0.00012 -0.95273 D28 -3.13056 0.00000 -0.00003 -0.00004 -0.00007 -3.13063 D29 1.06821 0.00000 -0.00002 -0.00005 -0.00006 1.06815 D30 -1.05776 0.00000 -0.00003 -0.00004 -0.00007 -1.05783 D31 0.99225 0.00000 0.00014 0.00005 0.00019 0.99244 D32 -1.06972 0.00000 0.00015 0.00004 0.00019 -1.06953 D33 3.12501 0.00000 0.00015 0.00004 0.00019 3.12519 D34 3.11448 0.00000 0.00015 0.00007 0.00022 3.11470 D35 1.05251 0.00000 0.00016 0.00006 0.00022 1.05273 D36 -1.03595 0.00000 0.00016 0.00006 0.00021 -1.03573 D37 -1.13970 0.00000 0.00014 0.00006 0.00020 -1.13950 D38 3.08152 0.00000 0.00015 0.00005 0.00020 3.08172 D39 0.99306 0.00000 0.00015 0.00005 0.00020 0.99325 D40 0.88686 0.00000 -0.00003 0.00003 0.00000 0.88686 D41 3.05011 0.00000 0.00002 0.00003 0.00005 3.05016 D42 -1.17614 0.00000 0.00000 0.00002 0.00002 -1.17612 D43 3.04325 0.00000 -0.00003 0.00001 -0.00001 3.04323 D44 -1.07669 0.00000 0.00002 0.00002 0.00004 -1.07665 D45 0.98024 0.00000 0.00000 0.00001 0.00001 0.98024 D46 -1.23419 0.00000 -0.00003 0.00001 -0.00002 -1.23421 D47 0.92906 0.00000 0.00002 0.00002 0.00003 0.92910 D48 2.98599 0.00000 -0.00001 0.00001 0.00000 2.98599 D49 3.06746 0.00000 -0.00006 -0.00022 -0.00028 3.06718 D50 0.94748 0.00000 -0.00006 -0.00024 -0.00030 0.94719 D51 -1.10187 0.00000 -0.00007 -0.00021 -0.00029 -1.10216 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-2.775678D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5216 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5355 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5271 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4282 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.094 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5256 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5118 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4485 -DE/DX = 0.0 ! ! R17 R(15,16) 1.09 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0923 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9586 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3002 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.876 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2928 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4403 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2331 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2851 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6354 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8521 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7261 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.8774 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7601 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0097 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.323 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4067 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.0369 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.0444 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7104 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2987 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9497 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.0167 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.2905 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.8883 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7737 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5873 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.0211 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.4736 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.2671 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.9768 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.4306 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.301 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1163 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.8088 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7338 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6005 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9352 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2167 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4466 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7001 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.7975 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.9586 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.325 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.8623 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.0878 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.2785 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.0912 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.2083 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.4253 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.3874 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -61.4279 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -176.1991 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 61.1679 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 173.7781 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 59.0069 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -63.6261 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.4861 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -61.2851 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 176.0819 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.5276 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.9336 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.4666 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.8906 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.5154 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.1152 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.5889 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 65.0052 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.5947 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -179.3681 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 61.2038 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.6051 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.8517 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -61.2904 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 179.0497 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.4467 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 60.3046 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -59.3553 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.3001 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 176.5578 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.8979 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 50.8136 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 174.7586 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -67.3881 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.3651 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.6899 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 56.1634 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.7137 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.2314 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 171.0846 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 175.7527 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 54.2869 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -63.1324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.275905 1.556483 -1.292165 2 6 0 -2.424316 1.212246 -0.268598 3 1 0 -2.029152 1.961834 0.416151 4 1 0 -3.494939 1.119141 -0.091056 5 6 0 -1.752043 -0.136564 -0.058840 6 6 0 -0.269444 -0.104325 -0.457249 7 1 0 -0.222169 0.138626 -1.521716 8 1 0 0.132928 -1.115655 -0.347255 9 6 0 0.612394 0.867105 0.321276 10 1 0 0.564360 0.666483 1.393114 11 1 0 0.265812 1.891895 0.176804 12 6 0 2.059921 0.824192 -0.112602 13 1 0 2.174269 0.919538 -1.192618 14 1 0 2.662502 1.583923 0.384139 15 6 0 -1.941775 -0.617321 1.378087 16 1 0 -1.521249 0.084138 2.098647 17 1 0 -1.458215 -1.585040 1.529121 18 1 0 -3.004823 -0.726440 1.589571 19 8 0 -2.428993 -1.025924 -0.948014 20 1 0 -2.051880 -1.902054 -0.852479 21 8 0 2.602026 -0.464570 0.265851 22 8 0 3.823719 -0.616108 -0.152404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090053 0.000000 3 H 1.773004 1.089458 0.000000 4 H 1.766345 1.089230 1.765197 0.000000 5 C 2.159150 1.521590 2.169258 2.148376 0.000000 6 C 2.735188 2.532276 2.851038 3.469119 1.535536 7 H 2.506161 2.751802 3.216303 3.703947 2.134538 8 H 3.719631 3.459018 3.837749 4.268650 2.143576 9 C 3.379454 3.112665 2.860979 4.135666 2.596614 10 H 4.008733 3.462850 3.059199 4.345753 2.849347 11 H 2.954776 2.810177 2.308471 3.848655 2.870873 12 C 4.552693 4.503699 4.277187 5.562727 3.931541 13 H 4.496628 4.699625 4.619878 5.778685 4.220987 14 H 5.215229 5.141977 4.706959 6.193215 4.758625 15 C 3.459381 2.508332 2.754088 2.754270 1.527051 16 H 3.772919 2.773446 2.571867 3.124337 2.180992 17 H 4.300865 3.462651 3.760982 3.753107 2.169340 18 H 3.747994 2.747413 3.091224 2.543794 2.152828 19 O 2.609732 2.339023 3.308703 2.543998 1.428234 20 H 3.493564 3.190374 4.066887 3.433629 1.958755 21 O 5.505114 5.325548 5.230472 6.309399 4.378463 22 O 6.574544 6.511093 6.420681 7.521809 5.597128 6 7 8 9 10 6 C 0.000000 7 H 1.092862 0.000000 8 H 1.093979 1.754615 0.000000 9 C 1.525587 2.150301 2.146662 0.000000 10 H 2.170995 3.064881 2.528049 1.091510 0.000000 11 H 2.161809 2.489387 3.055758 1.091415 1.752192 12 C 2.531179 2.768309 2.744334 1.511762 2.128088 13 H 2.749690 2.541858 3.003951 2.175793 3.056445 14 H 3.486319 3.747331 3.771128 2.172722 2.502385 15 C 2.535413 3.455048 2.744000 3.137540 2.815864 16 H 2.852217 3.846766 3.187200 2.885225 2.277426 17 H 2.747974 3.715701 2.504564 3.429188 3.029630 18 H 3.472578 4.262817 3.707865 4.151171 3.836391 19 O 2.398718 2.560348 2.632945 3.800617 4.159962 20 H 2.562249 2.821364 2.376355 4.017997 4.299393 21 O 2.982950 3.396368 2.626073 2.394799 2.588839 22 O 4.136283 4.337493 3.729538 3.568880 3.828458 11 12 13 14 15 11 H 0.000000 12 C 2.107742 0.000000 13 H 2.542244 1.090230 0.000000 14 H 2.425275 1.089517 1.779309 0.000000 15 C 3.551435 4.507071 5.090411 5.199306 0.000000 16 H 3.186699 4.273416 5.018683 4.763682 1.089997 17 H 4.109757 4.569128 5.184179 5.322933 1.092301 18 H 4.421384 5.563586 6.105147 6.237741 1.089359 19 O 4.128057 4.926580 5.003466 5.874457 2.411448 20 H 4.563461 4.988662 5.092879 5.992217 2.576448 21 O 3.319451 1.448451 2.055690 2.052796 4.680442 22 O 4.365452 2.277506 2.482124 2.544886 5.965177 16 17 18 19 20 16 H 0.000000 17 H 1.764792 0.000000 18 H 1.765555 1.769985 0.000000 19 O 3.367251 2.718679 2.619276 0.000000 20 H 3.596620 2.474864 2.872939 0.958616 0.000000 21 O 4.545506 4.397370 5.766938 5.205741 4.997586 22 O 5.841769 5.627182 7.048095 6.316435 6.055281 21 22 21 O 0.000000 22 O 1.300167 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 -2.276465 1.569009 -1.267574 2 6 0 -2.419003 1.212783 -0.247279 3 1 0 -2.020828 1.954776 0.443968 4 1 0 -3.488561 1.116566 -0.065037 5 6 0 -1.744350 -0.137699 -0.056818 6 6 0 -0.263963 -0.099374 -0.462846 7 1 0 -0.222688 0.155946 -1.524663 8 1 0 0.139938 -1.111512 -0.366766 9 6 0 0.621181 0.863840 0.322109 10 1 0 0.579147 0.650759 1.391793 11 1 0 0.272868 1.889892 0.191409 12 6 0 2.066373 0.827394 -0.120065 13 1 0 2.174773 0.935367 -1.199506 14 1 0 2.670933 1.581914 0.382184 15 6 0 -1.925840 -0.635269 1.375442 16 1 0 -1.502064 0.058208 2.101802 17 1 0 -1.440569 -1.604193 1.512624 18 1 0 -2.987623 -0.747886 1.591397 19 8 0 -2.425285 -1.017364 -0.952570 20 1 0 -2.046847 -1.894168 -0.869244 21 8 0 2.611719 -0.465129 0.240477 22 8 0 3.831266 -0.610598 -0.186113 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3650290 0.6667081 0.6430565 ********************************************************************** 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 -- -19.37664 -19.32355 -19.25305 -10.35523 -10.35180 Alpha occ. eigenvalues -- -10.30628 -10.29211 -10.28018 -10.27687 -1.31099 Alpha occ. eigenvalues -- -1.13193 -0.99519 -0.91456 -0.86217 -0.79874 Alpha occ. eigenvalues -- -0.79011 -0.72133 -0.66740 -0.62593 -0.62234 Alpha occ. eigenvalues -- -0.59674 -0.57391 -0.55715 -0.55031 -0.52786 Alpha occ. eigenvalues -- -0.51154 -0.48433 -0.48057 -0.46982 -0.46740 Alpha occ. eigenvalues -- -0.44619 -0.43869 -0.43191 -0.40684 -0.37103 Alpha occ. eigenvalues -- -0.36741 -0.36239 Alpha virt. eigenvalues -- 0.02689 0.03305 0.03683 0.03979 0.05144 Alpha virt. eigenvalues -- 0.05384 0.05599 0.05795 0.06263 0.07768 Alpha virt. eigenvalues -- 0.07961 0.08156 0.08512 0.09883 0.10583 Alpha virt. eigenvalues -- 0.11167 0.11281 0.11700 0.11879 0.12145 Alpha virt. eigenvalues -- 0.13045 0.13300 0.13676 0.13899 0.14146 Alpha virt. eigenvalues -- 0.14763 0.14897 0.15046 0.15693 0.16466 Alpha virt. eigenvalues -- 0.17003 0.17377 0.18106 0.18434 0.19043 Alpha virt. eigenvalues -- 0.19148 0.19832 0.20446 0.21095 0.21326 Alpha virt. eigenvalues -- 0.22072 0.22304 0.22867 0.23379 0.23743 Alpha virt. eigenvalues -- 0.24460 0.24600 0.24873 0.25261 0.26343 Alpha virt. eigenvalues -- 0.27016 0.27529 0.27840 0.27894 0.28469 Alpha virt. eigenvalues -- 0.28924 0.29623 0.29807 0.30219 0.30374 Alpha virt. eigenvalues -- 0.31242 0.31331 0.32151 0.32613 0.33018 Alpha virt. eigenvalues -- 0.33797 0.34072 0.34746 0.34854 0.35477 Alpha virt. eigenvalues -- 0.35896 0.36201 0.36746 0.37366 0.37485 Alpha virt. eigenvalues -- 0.37770 0.38209 0.38441 0.39194 0.39528 Alpha virt. eigenvalues -- 0.39849 0.40679 0.41210 0.41419 0.42021 Alpha virt. eigenvalues -- 0.42314 0.42696 0.43243 0.43456 0.43832 Alpha virt. eigenvalues -- 0.44154 0.45200 0.45662 0.46084 0.46644 Alpha virt. eigenvalues -- 0.46908 0.47195 0.47589 0.48194 0.48713 Alpha virt. eigenvalues -- 0.49414 0.49715 0.50309 0.51142 0.51346 Alpha virt. eigenvalues -- 0.52006 0.52116 0.52458 0.53048 0.53175 Alpha virt. eigenvalues -- 0.53396 0.54195 0.54781 0.54961 0.56480 Alpha virt. eigenvalues -- 0.56765 0.57012 0.57540 0.58786 0.59257 Alpha virt. eigenvalues -- 0.59571 0.60093 0.60713 0.60942 0.62029 Alpha virt. eigenvalues -- 0.62095 0.62383 0.62763 0.63624 0.63954 Alpha virt. eigenvalues -- 0.65051 0.66068 0.66557 0.67523 0.67765 Alpha virt. eigenvalues -- 0.68981 0.69742 0.70683 0.71108 0.71213 Alpha virt. eigenvalues -- 0.71971 0.72267 0.73477 0.73658 0.74473 Alpha virt. eigenvalues -- 0.74917 0.75615 0.76598 0.76783 0.77450 Alpha virt. eigenvalues -- 0.78314 0.78981 0.79403 0.80892 0.81152 Alpha virt. eigenvalues -- 0.81446 0.81847 0.82610 0.82737 0.83717 Alpha virt. eigenvalues -- 0.84064 0.84499 0.85255 0.85495 0.86070 Alpha virt. eigenvalues -- 0.86588 0.87517 0.87780 0.88383 0.88639 Alpha virt. eigenvalues -- 0.89560 0.90139 0.90356 0.90911 0.91769 Alpha virt. eigenvalues -- 0.92068 0.92637 0.93568 0.93857 0.94190 Alpha virt. eigenvalues -- 0.95311 0.96021 0.96321 0.96967 0.97757 Alpha virt. eigenvalues -- 0.98818 0.99111 0.99858 1.00244 1.01183 Alpha virt. eigenvalues -- 1.01824 1.02270 1.02564 1.03343 1.04047 Alpha virt. eigenvalues -- 1.04552 1.05362 1.05589 1.06277 1.06654 Alpha virt. eigenvalues -- 1.07551 1.08043 1.08442 1.09429 1.09569 Alpha virt. eigenvalues -- 1.10349 1.10790 1.11313 1.12227 1.13145 Alpha virt. eigenvalues -- 1.13931 1.14185 1.14636 1.15792 1.16534 Alpha virt. eigenvalues -- 1.17020 1.17488 1.17899 1.18476 1.19145 Alpha virt. eigenvalues -- 1.20775 1.21273 1.21774 1.22871 1.23413 Alpha virt. eigenvalues -- 1.23772 1.24825 1.25770 1.26350 1.26598 Alpha virt. eigenvalues -- 1.27587 1.28530 1.28718 1.29670 1.30885 Alpha virt. eigenvalues -- 1.31949 1.32856 1.33919 1.34810 1.34900 Alpha virt. eigenvalues -- 1.36040 1.36184 1.36714 1.37131 1.38881 Alpha virt. eigenvalues -- 1.39418 1.40115 1.41160 1.41478 1.41904 Alpha virt. eigenvalues -- 1.42649 1.43292 1.44381 1.44642 1.45471 Alpha virt. eigenvalues -- 1.46003 1.47140 1.47367 1.48765 1.49078 Alpha virt. eigenvalues -- 1.50080 1.50731 1.51719 1.52385 1.53367 Alpha virt. eigenvalues -- 1.53614 1.54358 1.55246 1.55770 1.56060 Alpha virt. eigenvalues -- 1.56794 1.57682 1.58880 1.59014 1.60323 Alpha virt. eigenvalues -- 1.60603 1.60678 1.61908 1.62734 1.63327 Alpha virt. eigenvalues -- 1.63440 1.63773 1.64380 1.65239 1.66150 Alpha virt. eigenvalues -- 1.66268 1.67219 1.68152 1.68683 1.69165 Alpha virt. eigenvalues -- 1.70272 1.70354 1.70853 1.72215 1.73127 Alpha virt. eigenvalues -- 1.73757 1.74890 1.74994 1.76225 1.76719 Alpha virt. eigenvalues -- 1.77958 1.78686 1.79664 1.79927 1.80799 Alpha virt. eigenvalues -- 1.81004 1.82317 1.82454 1.83254 1.84074 Alpha virt. eigenvalues -- 1.84486 1.84760 1.86063 1.86928 1.88361 Alpha virt. eigenvalues -- 1.90253 1.90715 1.91258 1.92166 1.92823 Alpha virt. eigenvalues -- 1.93522 1.94655 1.96185 1.96678 1.96989 Alpha virt. eigenvalues -- 1.98041 1.99195 1.99702 2.00406 2.01293 Alpha virt. eigenvalues -- 2.02248 2.02651 2.03507 2.04394 2.05930 Alpha virt. eigenvalues -- 2.06357 2.06870 2.08133 2.08643 2.10342 Alpha virt. eigenvalues -- 2.11188 2.11539 2.13039 2.13558 2.14775 Alpha virt. eigenvalues -- 2.15345 2.16023 2.16954 2.17403 2.18460 Alpha virt. eigenvalues -- 2.19435 2.20189 2.20863 2.21473 2.22616 Alpha virt. eigenvalues -- 2.23741 2.24304 2.25432 2.26381 2.26942 Alpha virt. eigenvalues -- 2.30231 2.31283 2.32491 2.33085 2.34035 Alpha virt. eigenvalues -- 2.35405 2.36130 2.36517 2.37674 2.37998 Alpha virt. eigenvalues -- 2.39169 2.41453 2.42660 2.43988 2.45489 Alpha virt. eigenvalues -- 2.46514 2.47624 2.48022 2.48839 2.52054 Alpha virt. eigenvalues -- 2.52895 2.55074 2.57205 2.59103 2.60406 Alpha virt. eigenvalues -- 2.61957 2.63445 2.64800 2.66292 2.67349 Alpha virt. eigenvalues -- 2.69888 2.72391 2.74794 2.76868 2.76978 Alpha virt. eigenvalues -- 2.79463 2.80972 2.82594 2.83441 2.86782 Alpha virt. eigenvalues -- 2.87913 2.91056 2.93188 2.95016 2.96401 Alpha virt. eigenvalues -- 3.00242 3.01012 3.02555 3.04613 3.05819 Alpha virt. eigenvalues -- 3.08681 3.09443 3.13359 3.18761 3.19903 Alpha virt. eigenvalues -- 3.21836 3.23860 3.25828 3.26770 3.28331 Alpha virt. eigenvalues -- 3.29996 3.31765 3.32479 3.32754 3.34883 Alpha virt. eigenvalues -- 3.37111 3.37770 3.39699 3.40850 3.41712 Alpha virt. eigenvalues -- 3.42315 3.45156 3.45569 3.47378 3.48394 Alpha virt. eigenvalues -- 3.49595 3.50098 3.51279 3.52051 3.53703 Alpha virt. eigenvalues -- 3.53996 3.55829 3.56907 3.57607 3.59687 Alpha virt. eigenvalues -- 3.60537 3.61872 3.63101 3.63296 3.63697 Alpha virt. eigenvalues -- 3.63900 3.66211 3.67573 3.68678 3.69244 Alpha virt. eigenvalues -- 3.71049 3.71659 3.72387 3.73180 3.73884 Alpha virt. eigenvalues -- 3.74977 3.75880 3.76892 3.78080 3.79859 Alpha virt. eigenvalues -- 3.81374 3.81797 3.82890 3.83424 3.84693 Alpha virt. eigenvalues -- 3.84942 3.86746 3.88490 3.89492 3.90120 Alpha virt. eigenvalues -- 3.91390 3.92053 3.93399 3.93541 3.94914 Alpha virt. eigenvalues -- 3.96317 3.98516 3.99562 4.00984 4.01742 Alpha virt. eigenvalues -- 4.02780 4.04338 4.06376 4.06809 4.07866 Alpha virt. eigenvalues -- 4.08822 4.09906 4.11242 4.12160 4.13859 Alpha virt. eigenvalues -- 4.15550 4.16888 4.17433 4.17937 4.19678 Alpha virt. eigenvalues -- 4.22262 4.23001 4.23585 4.24492 4.25976 Alpha virt. eigenvalues -- 4.27548 4.27911 4.28761 4.30596 4.32192 Alpha virt. eigenvalues -- 4.34354 4.35388 4.37523 4.38779 4.39718 Alpha virt. eigenvalues -- 4.42087 4.44590 4.45103 4.45989 4.46793 Alpha virt. eigenvalues -- 4.49645 4.51163 4.51935 4.52471 4.55053 Alpha virt. eigenvalues -- 4.55258 4.56001 4.58286 4.59453 4.59941 Alpha virt. eigenvalues -- 4.62198 4.62905 4.64556 4.65510 4.65748 Alpha virt. eigenvalues -- 4.67390 4.68130 4.68624 4.69709 4.71564 Alpha virt. eigenvalues -- 4.72402 4.74017 4.76154 4.78644 4.79091 Alpha virt. eigenvalues -- 4.82225 4.84536 4.84934 4.86000 4.87010 Alpha virt. eigenvalues -- 4.89473 4.90081 4.91279 4.92532 4.93249 Alpha virt. eigenvalues -- 4.97319 4.98454 4.99307 5.00314 5.01527 Alpha virt. eigenvalues -- 5.04447 5.05576 5.06964 5.08689 5.11024 Alpha virt. eigenvalues -- 5.11284 5.11525 5.15298 5.15746 5.16565 Alpha virt. eigenvalues -- 5.18035 5.19082 5.20714 5.21573 5.23807 Alpha virt. eigenvalues -- 5.25110 5.26601 5.28429 5.30072 5.31763 Alpha virt. eigenvalues -- 5.32528 5.33233 5.35614 5.36252 5.37535 Alpha virt. eigenvalues -- 5.39570 5.40906 5.42028 5.43340 5.45256 Alpha virt. eigenvalues -- 5.45661 5.48224 5.49670 5.53186 5.54388 Alpha virt. eigenvalues -- 5.55497 5.59222 5.62413 5.62609 5.63692 Alpha virt. eigenvalues -- 5.65446 5.69592 5.71070 5.73840 5.78064 Alpha virt. eigenvalues -- 5.82838 5.85000 5.85323 5.88269 5.91241 Alpha virt. eigenvalues -- 5.91717 5.93454 5.95579 5.96416 5.97739 Alpha virt. eigenvalues -- 5.98328 6.01536 6.03117 6.08397 6.12452 Alpha virt. eigenvalues -- 6.14118 6.16047 6.17530 6.19465 6.20637 Alpha virt. eigenvalues -- 6.22997 6.34009 6.37958 6.41431 6.45415 Alpha virt. eigenvalues -- 6.48098 6.50505 6.57782 6.59660 6.62145 Alpha virt. eigenvalues -- 6.63898 6.64448 6.66152 6.66480 6.68477 Alpha virt. eigenvalues -- 6.68648 6.72707 6.73238 6.76390 6.78819 Alpha virt. eigenvalues -- 6.79931 6.86845 6.94123 6.96327 7.05954 Alpha virt. eigenvalues -- 7.06688 7.16326 7.16825 7.19102 7.24397 Alpha virt. eigenvalues -- 7.25246 7.26885 7.34004 7.35805 7.43041 Alpha virt. eigenvalues -- 7.55337 7.64824 7.76084 7.94663 7.96236 Alpha virt. eigenvalues -- 8.27858 8.32579 13.15737 14.61790 16.66313 Alpha virt. eigenvalues -- 17.38915 17.63065 17.79188 18.09129 18.35524 Alpha virt. eigenvalues -- 19.55283 Beta occ. eigenvalues -- -19.36779 -19.30673 -19.25305 -10.35559 -10.35180 Beta occ. eigenvalues -- -10.30629 -10.29210 -10.28018 -10.27687 -1.28267 Beta occ. eigenvalues -- -1.13193 -0.96918 -0.90926 -0.85457 -0.79874 Beta occ. eigenvalues -- -0.78448 -0.71779 -0.66661 -0.60909 -0.60758 Beta occ. eigenvalues -- -0.57987 -0.56819 -0.55132 -0.53959 -0.52555 Beta occ. eigenvalues -- -0.48983 -0.48272 -0.47365 -0.46957 -0.45541 Beta occ. eigenvalues -- -0.44546 -0.43479 -0.42821 -0.40661 -0.36326 Beta occ. eigenvalues -- -0.35077 Beta virt. eigenvalues -- -0.03380 0.02718 0.03324 0.03729 0.04015 Beta virt. eigenvalues -- 0.05167 0.05455 0.05635 0.05830 0.06294 Beta virt. eigenvalues -- 0.07779 0.08020 0.08184 0.08544 0.09896 Beta virt. eigenvalues -- 0.10609 0.11212 0.11328 0.11739 0.11908 Beta virt. eigenvalues -- 0.12176 0.13164 0.13355 0.13838 0.13945 Beta virt. eigenvalues -- 0.14157 0.14788 0.14985 0.15080 0.15839 Beta virt. eigenvalues -- 0.16539 0.17088 0.17432 0.18179 0.18490 Beta virt. eigenvalues -- 0.19105 0.19276 0.19915 0.20692 0.21174 Beta virt. eigenvalues -- 0.21394 0.22162 0.22365 0.23014 0.23714 Beta virt. eigenvalues -- 0.24284 0.24629 0.24732 0.24998 0.25400 Beta virt. eigenvalues -- 0.26537 0.27092 0.27646 0.27897 0.27951 Beta virt. eigenvalues -- 0.28614 0.28967 0.29686 0.29874 0.30247 Beta virt. eigenvalues -- 0.30461 0.31269 0.31375 0.32172 0.32668 Beta virt. eigenvalues -- 0.33021 0.33819 0.34070 0.34765 0.34888 Beta virt. eigenvalues -- 0.35565 0.35995 0.36255 0.36797 0.37372 Beta virt. eigenvalues -- 0.37520 0.37815 0.38247 0.38453 0.39221 Beta virt. eigenvalues -- 0.39560 0.39861 0.40694 0.41251 0.41496 Beta virt. eigenvalues -- 0.42080 0.42360 0.42739 0.43310 0.43535 Beta virt. eigenvalues -- 0.43845 0.44154 0.45220 0.45672 0.46138 Beta virt. eigenvalues -- 0.46690 0.46966 0.47220 0.47667 0.48208 Beta virt. eigenvalues -- 0.48765 0.49434 0.49735 0.50342 0.51167 Beta virt. eigenvalues -- 0.51385 0.52069 0.52122 0.52569 0.53064 Beta virt. eigenvalues -- 0.53190 0.53409 0.54217 0.54815 0.55005 Beta virt. eigenvalues -- 0.56496 0.56788 0.57060 0.57560 0.58807 Beta virt. eigenvalues -- 0.59355 0.59592 0.60130 0.60774 0.61010 Beta virt. eigenvalues -- 0.62054 0.62192 0.62405 0.62796 0.63669 Beta virt. eigenvalues -- 0.64040 0.65123 0.66092 0.66631 0.67626 Beta virt. eigenvalues -- 0.67798 0.69013 0.69803 0.70701 0.71160 Beta virt. eigenvalues -- 0.71395 0.72115 0.72292 0.73529 0.73682 Beta virt. eigenvalues -- 0.74730 0.75045 0.75629 0.76667 0.76879 Beta virt. eigenvalues -- 0.77626 0.78519 0.79098 0.79415 0.80995 Beta virt. eigenvalues -- 0.81216 0.81509 0.81861 0.82653 0.82883 Beta virt. eigenvalues -- 0.83823 0.84140 0.84634 0.85334 0.85550 Beta virt. eigenvalues -- 0.86169 0.86616 0.87545 0.87843 0.88506 Beta virt. eigenvalues -- 0.88744 0.89638 0.90246 0.90412 0.90968 Beta virt. eigenvalues -- 0.91921 0.92091 0.92695 0.93588 0.93896 Beta virt. eigenvalues -- 0.94236 0.95358 0.96064 0.96386 0.97014 Beta virt. eigenvalues -- 0.97841 0.98879 0.99141 1.00032 1.00280 Beta virt. eigenvalues -- 1.01221 1.01983 1.02372 1.02583 1.03395 Beta virt. eigenvalues -- 1.04082 1.04656 1.05383 1.05670 1.06383 Beta virt. eigenvalues -- 1.06769 1.07680 1.08070 1.08523 1.09447 Beta virt. eigenvalues -- 1.09764 1.10396 1.10897 1.11330 1.12267 Beta virt. eigenvalues -- 1.13201 1.14033 1.14234 1.14729 1.15819 Beta virt. eigenvalues -- 1.16544 1.17071 1.17562 1.18007 1.18482 Beta virt. eigenvalues -- 1.19270 1.20795 1.21322 1.21843 1.22886 Beta virt. eigenvalues -- 1.23709 1.23792 1.24887 1.25811 1.26398 Beta virt. eigenvalues -- 1.26654 1.27636 1.28581 1.28720 1.29726 Beta virt. eigenvalues -- 1.30905 1.31987 1.32901 1.33986 1.34848 Beta virt. eigenvalues -- 1.34984 1.36082 1.36285 1.37139 1.37247 Beta virt. eigenvalues -- 1.38939 1.39433 1.40214 1.41179 1.41520 Beta virt. eigenvalues -- 1.42046 1.42675 1.43444 1.44438 1.44713 Beta virt. eigenvalues -- 1.45617 1.46018 1.47202 1.47419 1.48842 Beta virt. eigenvalues -- 1.49110 1.50105 1.50774 1.51760 1.52440 Beta virt. eigenvalues -- 1.53448 1.53633 1.54406 1.55289 1.55862 Beta virt. eigenvalues -- 1.56090 1.56894 1.57750 1.58922 1.59094 Beta virt. eigenvalues -- 1.60424 1.60638 1.60756 1.61922 1.62801 Beta virt. eigenvalues -- 1.63383 1.63493 1.63796 1.64417 1.65303 Beta virt. eigenvalues -- 1.66209 1.66367 1.67264 1.68220 1.68733 Beta virt. eigenvalues -- 1.69204 1.70317 1.70403 1.70903 1.72229 Beta virt. eigenvalues -- 1.73174 1.73769 1.74917 1.75048 1.76264 Beta virt. eigenvalues -- 1.76761 1.78107 1.78762 1.79692 1.80003 Beta virt. eigenvalues -- 1.80860 1.81059 1.82355 1.82509 1.83275 Beta virt. eigenvalues -- 1.84103 1.84547 1.84851 1.86188 1.87003 Beta virt. eigenvalues -- 1.88437 1.90328 1.90765 1.91323 1.92242 Beta virt. eigenvalues -- 1.92952 1.93589 1.94712 1.96356 1.96811 Beta virt. eigenvalues -- 1.97317 1.98219 1.99267 1.99834 2.00575 Beta virt. eigenvalues -- 2.01413 2.02374 2.02752 2.03583 2.04697 Beta virt. eigenvalues -- 2.06295 2.06666 2.07101 2.08239 2.08889 Beta virt. eigenvalues -- 2.11089 2.11595 2.11720 2.13583 2.14220 Beta virt. eigenvalues -- 2.15127 2.15562 2.16583 2.17070 2.17794 Beta virt. eigenvalues -- 2.18533 2.19745 2.20573 2.21114 2.21848 Beta virt. eigenvalues -- 2.23002 2.23883 2.24381 2.25957 2.26800 Beta virt. eigenvalues -- 2.27303 2.30343 2.31509 2.32680 2.33199 Beta virt. eigenvalues -- 2.34380 2.35700 2.36336 2.36840 2.37838 Beta virt. eigenvalues -- 2.38126 2.39486 2.41594 2.42831 2.44098 Beta virt. eigenvalues -- 2.45634 2.46711 2.47678 2.48186 2.48923 Beta virt. eigenvalues -- 2.52168 2.53194 2.55289 2.57363 2.59204 Beta virt. eigenvalues -- 2.60634 2.62196 2.63629 2.65004 2.66577 Beta virt. eigenvalues -- 2.67675 2.70095 2.72785 2.74987 2.77133 Beta virt. eigenvalues -- 2.77208 2.79662 2.81125 2.83155 2.83838 Beta virt. eigenvalues -- 2.86839 2.88016 2.91210 2.93226 2.95232 Beta virt. eigenvalues -- 2.96698 3.00365 3.01424 3.02683 3.04802 Beta virt. eigenvalues -- 3.06035 3.08736 3.09513 3.13462 3.19023 Beta virt. eigenvalues -- 3.20411 3.22972 3.23943 3.26260 3.26976 Beta virt. eigenvalues -- 3.28448 3.30032 3.31835 3.32530 3.33139 Beta virt. eigenvalues -- 3.35041 3.37263 3.37850 3.39829 3.40978 Beta virt. eigenvalues -- 3.41769 3.42483 3.45220 3.45661 3.47471 Beta virt. eigenvalues -- 3.48478 3.49635 3.50120 3.51332 3.52096 Beta virt. eigenvalues -- 3.53807 3.54045 3.55883 3.56927 3.57611 Beta virt. eigenvalues -- 3.59716 3.60557 3.61937 3.63148 3.63353 Beta virt. eigenvalues -- 3.63789 3.63960 3.66243 3.67624 3.68713 Beta virt. eigenvalues -- 3.69263 3.71090 3.71676 3.72462 3.73223 Beta virt. eigenvalues -- 3.73895 3.75028 3.75932 3.76921 3.78112 Beta virt. eigenvalues -- 3.79876 3.81425 3.81938 3.82939 3.83477 Beta virt. eigenvalues -- 3.84722 3.84985 3.86796 3.88548 3.89535 Beta virt. eigenvalues -- 3.90151 3.91456 3.92081 3.93416 3.93595 Beta virt. eigenvalues -- 3.94958 3.96365 3.98559 3.99614 4.01085 Beta virt. eigenvalues -- 4.01834 4.02796 4.04439 4.06475 4.07030 Beta virt. eigenvalues -- 4.07972 4.08865 4.09957 4.11434 4.12297 Beta virt. eigenvalues -- 4.14169 4.15723 4.16972 4.17511 4.18312 Beta virt. eigenvalues -- 4.19776 4.22323 4.23341 4.23792 4.25105 Beta virt. eigenvalues -- 4.26269 4.27703 4.27968 4.28800 4.30752 Beta virt. eigenvalues -- 4.32586 4.34558 4.35793 4.37953 4.39233 Beta virt. eigenvalues -- 4.40195 4.42462 4.44637 4.45285 4.46055 Beta virt. eigenvalues -- 4.47263 4.49907 4.51323 4.52093 4.52781 Beta virt. eigenvalues -- 4.55183 4.55304 4.57415 4.58474 4.59524 Beta virt. eigenvalues -- 4.60044 4.62470 4.63120 4.65012 4.65589 Beta virt. eigenvalues -- 4.66021 4.67606 4.68174 4.68691 4.69796 Beta virt. eigenvalues -- 4.71641 4.72454 4.74102 4.76209 4.78771 Beta virt. eigenvalues -- 4.79220 4.82271 4.84621 4.85041 4.86106 Beta virt. eigenvalues -- 4.87065 4.89527 4.90227 4.91323 4.92597 Beta virt. eigenvalues -- 4.93379 4.97384 4.98543 4.99416 5.00407 Beta virt. eigenvalues -- 5.01554 5.04482 5.05659 5.07105 5.08711 Beta virt. eigenvalues -- 5.11057 5.11337 5.11601 5.15353 5.15801 Beta virt. eigenvalues -- 5.16598 5.18066 5.19145 5.20776 5.21635 Beta virt. eigenvalues -- 5.23893 5.25180 5.26641 5.28560 5.30104 Beta virt. eigenvalues -- 5.31788 5.32558 5.33291 5.35641 5.36263 Beta virt. eigenvalues -- 5.37586 5.39626 5.40964 5.42053 5.43400 Beta virt. eigenvalues -- 5.45282 5.45687 5.48275 5.49693 5.53206 Beta virt. eigenvalues -- 5.54420 5.55523 5.59280 5.62444 5.62629 Beta virt. eigenvalues -- 5.63731 5.65539 5.69652 5.72119 5.73942 Beta virt. eigenvalues -- 5.78443 5.82848 5.85221 5.85380 5.88327 Beta virt. eigenvalues -- 5.91398 5.91807 5.93583 5.95918 5.96909 Beta virt. eigenvalues -- 5.97796 5.99412 6.02128 6.04201 6.08432 Beta virt. eigenvalues -- 6.12801 6.14705 6.16934 6.20869 6.21737 Beta virt. eigenvalues -- 6.23619 6.23852 6.35014 6.38997 6.43490 Beta virt. eigenvalues -- 6.46869 6.48390 6.51662 6.58694 6.60442 Beta virt. eigenvalues -- 6.62906 6.64264 6.65758 6.66529 6.67772 Beta virt. eigenvalues -- 6.68638 6.68886 6.72815 6.78522 6.79146 Beta virt. eigenvalues -- 6.79918 6.81776 6.88547 6.98045 6.99653 Beta virt. eigenvalues -- 7.05975 7.06704 7.18156 7.18640 7.20913 Beta virt. eigenvalues -- 7.25142 7.26048 7.29250 7.35069 7.36109 Beta virt. eigenvalues -- 7.46175 7.55344 7.64827 7.77116 7.95649 Beta virt. eigenvalues -- 7.96456 8.28885 8.32591 13.18703 14.63212 Beta virt. eigenvalues -- 16.66323 17.38916 17.63069 17.79183 18.09128 Beta virt. eigenvalues -- 18.35517 19.55283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407306 0.435840 -0.014618 0.006182 -0.056602 -0.043504 2 C 0.435840 6.633026 0.354181 0.515013 -0.564893 -0.056725 3 H -0.014618 0.354181 0.371758 0.002807 -0.049228 0.018818 4 H 0.006182 0.515013 0.002807 0.393251 -0.098643 0.004672 5 C -0.056602 -0.564893 -0.049228 -0.098643 6.082115 -0.027173 6 C -0.043504 -0.056725 0.018818 0.004672 -0.027173 6.016545 7 H -0.026174 -0.056473 0.005776 -0.003136 -0.193132 0.426823 8 H 0.001430 0.026496 0.007277 0.000365 -0.236135 0.394425 9 C 0.004748 -0.003847 -0.010685 0.003988 0.151450 -0.016748 10 H 0.003470 0.000637 -0.009604 0.000790 -0.056574 -0.076631 11 H -0.000100 -0.002348 -0.013207 0.000669 0.027291 -0.015225 12 C 0.001542 -0.023899 -0.004280 -0.001855 -0.023932 -0.002932 13 H 0.000505 -0.004002 -0.001004 -0.000305 0.004597 -0.046085 14 H 0.000169 0.001563 -0.000032 -0.000031 0.001665 0.051189 15 C 0.020824 0.017922 -0.029518 -0.024365 -0.204295 -0.074213 16 H -0.002235 -0.014577 0.005927 -0.004149 -0.014557 -0.016022 17 H 0.001728 0.014756 -0.003787 0.000113 -0.065068 -0.036875 18 H -0.001219 -0.035243 -0.004732 -0.006489 -0.056929 0.000805 19 O 0.029234 0.049510 0.004199 0.022903 -0.747938 0.135339 20 H -0.008960 -0.048618 -0.000643 -0.003717 0.059038 -0.015813 21 O 0.000038 -0.000111 0.000071 -0.000019 0.013833 -0.024865 22 O 0.000097 -0.000172 0.000111 -0.000066 -0.003938 -0.006310 7 8 9 10 11 12 1 H -0.026174 0.001430 0.004748 0.003470 -0.000100 0.001542 2 C -0.056473 0.026496 -0.003847 0.000637 -0.002348 -0.023899 3 H 0.005776 0.007277 -0.010685 -0.009604 -0.013207 -0.004280 4 H -0.003136 0.000365 0.003988 0.000790 0.000669 -0.001855 5 C -0.193132 -0.236135 0.151450 -0.056574 0.027291 -0.023932 6 C 0.426823 0.394425 -0.016748 -0.076631 -0.015225 -0.002932 7 H 0.591834 0.080681 -0.050871 -0.030733 -0.012014 -0.002834 8 H 0.080681 0.576143 -0.048481 -0.019248 -0.004146 -0.034221 9 C -0.050871 -0.048481 5.915803 0.401664 0.464606 -0.294862 10 H -0.030733 -0.019248 0.401664 0.656002 0.018838 -0.069204 11 H -0.012014 -0.004146 0.464606 0.018838 0.433138 -0.093379 12 C -0.002834 -0.034221 -0.294862 -0.069204 -0.093379 6.233157 13 H -0.051153 -0.024135 0.035765 0.074003 0.011870 0.308723 14 H 0.021643 0.009912 -0.131753 -0.124101 -0.019547 0.396074 15 C 0.001480 -0.040637 -0.019911 -0.011273 0.000317 0.007399 16 H 0.010398 0.013036 -0.016369 -0.000991 -0.004079 0.007269 17 H -0.002941 -0.022230 0.004279 -0.003912 0.001682 -0.002257 18 H -0.000646 -0.008608 0.003045 0.001000 0.000236 0.000784 19 O 0.040150 0.057977 -0.015018 0.003743 -0.001399 0.001301 20 H 0.013840 -0.025140 0.000157 0.001589 0.000418 0.002351 21 O -0.026208 -0.042084 -0.025492 0.002831 0.004993 0.053500 22 O 0.000638 0.006968 -0.010056 -0.005482 -0.003911 -0.126082 13 14 15 16 17 18 1 H 0.000505 0.000169 0.020824 -0.002235 0.001728 -0.001219 2 C -0.004002 0.001563 0.017922 -0.014577 0.014756 -0.035243 3 H -0.001004 -0.000032 -0.029518 0.005927 -0.003787 -0.004732 4 H -0.000305 -0.000031 -0.024365 -0.004149 0.000113 -0.006489 5 C 0.004597 0.001665 -0.204295 -0.014557 -0.065068 -0.056929 6 C -0.046085 0.051189 -0.074213 -0.016022 -0.036875 0.000805 7 H -0.051153 0.021643 0.001480 0.010398 -0.002941 -0.000646 8 H -0.024135 0.009912 -0.040637 0.013036 -0.022230 -0.008608 9 C 0.035765 -0.131753 -0.019911 -0.016369 0.004279 0.003045 10 H 0.074003 -0.124101 -0.011273 -0.000991 -0.003912 0.001000 11 H 0.011870 -0.019547 0.000317 -0.004079 0.001682 0.000236 12 C 0.308723 0.396074 0.007399 0.007269 -0.002257 0.000784 13 H 0.653872 -0.243133 0.000679 -0.001401 0.000742 0.000084 14 H -0.243133 0.713122 0.003018 0.001897 -0.000567 0.000143 15 C 0.000679 0.003018 6.470893 0.341063 0.434561 0.482792 16 H -0.001401 0.001897 0.341063 0.386166 -0.007091 -0.022310 17 H 0.000742 -0.000567 0.434561 -0.007091 0.384601 0.008733 18 H 0.000084 0.000143 0.482792 -0.022310 0.008733 0.414545 19 O -0.000994 0.000233 0.033512 -0.003072 0.008229 0.008823 20 H 0.000230 -0.000129 0.017568 -0.001903 0.007954 0.013406 21 O 0.015168 0.015850 -0.004512 -0.001120 -0.001586 0.000113 22 O 0.039383 0.038722 0.000382 0.000245 0.000336 -0.000012 19 20 21 22 1 H 0.029234 -0.008960 0.000038 0.000097 2 C 0.049510 -0.048618 -0.000111 -0.000172 3 H 0.004199 -0.000643 0.000071 0.000111 4 H 0.022903 -0.003717 -0.000019 -0.000066 5 C -0.747938 0.059038 0.013833 -0.003938 6 C 0.135339 -0.015813 -0.024865 -0.006310 7 H 0.040150 0.013840 -0.026208 0.000638 8 H 0.057977 -0.025140 -0.042084 0.006968 9 C -0.015018 0.000157 -0.025492 -0.010056 10 H 0.003743 0.001589 0.002831 -0.005482 11 H -0.001399 0.000418 0.004993 -0.003911 12 C 0.001301 0.002351 0.053500 -0.126082 13 H -0.000994 0.000230 0.015168 0.039383 14 H 0.000233 -0.000129 0.015850 0.038722 15 C 0.033512 0.017568 -0.004512 0.000382 16 H -0.003072 -0.001903 -0.001120 0.000245 17 H 0.008229 0.007954 -0.001586 0.000336 18 H 0.008823 0.013406 0.000113 -0.000012 19 O 9.155196 0.145021 -0.000375 0.000068 20 H 0.145021 0.698137 -0.000128 -0.000068 21 O -0.000375 -0.000128 8.427481 -0.293577 22 O 0.000068 -0.000068 -0.293577 8.761220 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004109 0.002723 -0.002130 0.001335 -0.002767 0.001865 2 C 0.002723 0.006163 -0.001230 0.001125 -0.000958 -0.000563 3 H -0.002130 -0.001230 0.002797 -0.001133 0.000104 -0.002707 4 H 0.001335 0.001125 -0.001133 0.000381 -0.001367 0.000463 5 C -0.002767 -0.000958 0.000104 -0.001367 0.014506 -0.006660 6 C 0.001865 -0.000563 -0.002707 0.000463 -0.006660 -0.003083 7 H 0.000633 0.001975 -0.000117 0.000137 0.002734 -0.004946 8 H -0.000287 -0.001378 0.000024 -0.000072 -0.002245 -0.004043 9 C -0.004016 -0.003752 0.003909 -0.001003 0.003186 0.006107 10 H -0.000404 -0.001725 0.000083 -0.000025 -0.001373 0.011242 11 H -0.001508 -0.003054 0.000693 -0.000220 0.001194 -0.002666 12 C -0.000374 -0.000460 0.000143 -0.000021 -0.003294 -0.003398 13 H 0.000111 -0.000031 -0.000153 0.000071 0.001160 0.004684 14 H -0.000059 0.000145 0.000133 -0.000029 -0.001095 -0.006870 15 C 0.001001 0.002215 -0.000841 0.000466 -0.002896 0.000846 16 H 0.000014 -0.000447 -0.000151 -0.000097 0.000595 -0.000473 17 H -0.000100 -0.000157 0.000002 -0.000027 0.001243 -0.000119 18 H 0.000007 0.000233 0.000377 0.000149 -0.000752 0.000437 19 O 0.000095 -0.000174 0.000107 0.000036 -0.001099 0.000707 20 H -0.000371 -0.001002 0.000084 -0.000148 0.000325 0.000033 21 O 0.000086 0.000438 0.000053 0.000028 0.000559 0.010990 22 O -0.000001 -0.000074 -0.000013 -0.000001 -0.000049 -0.002500 7 8 9 10 11 12 1 H 0.000633 -0.000287 -0.004016 -0.000404 -0.001508 -0.000374 2 C 0.001975 -0.001378 -0.003752 -0.001725 -0.003054 -0.000460 3 H -0.000117 0.000024 0.003909 0.000083 0.000693 0.000143 4 H 0.000137 -0.000072 -0.001003 -0.000025 -0.000220 -0.000021 5 C 0.002734 -0.002245 0.003186 -0.001373 0.001194 -0.003294 6 C -0.004946 -0.004043 0.006107 0.011242 -0.002666 -0.003398 7 H -0.006103 -0.001501 0.006459 0.001115 0.002194 -0.000303 8 H -0.001501 0.012155 -0.001196 0.001518 0.003080 0.001127 9 C 0.006459 -0.001196 0.032863 -0.010232 -0.005742 -0.017801 10 H 0.001115 0.001518 -0.010232 0.005452 0.001820 -0.010471 11 H 0.002194 0.003080 -0.005742 0.001820 0.020450 -0.013800 12 C -0.000303 0.001127 -0.017801 -0.010471 -0.013800 0.004270 13 H 0.001325 0.002049 -0.002169 -0.000013 0.003629 -0.009927 14 H -0.002158 -0.001679 -0.008311 0.001777 -0.007449 0.033056 15 C -0.001680 -0.003284 0.000233 0.001275 -0.001056 0.000800 16 H -0.000387 0.000214 0.000220 0.001326 0.000643 -0.000126 17 H -0.000180 -0.000038 0.000196 0.000215 0.000248 -0.000203 18 H 0.000098 0.000148 -0.000723 -0.000577 -0.000261 0.000072 19 O 0.000073 -0.000145 0.000008 -0.000019 -0.000166 0.000003 20 H -0.000102 0.000963 0.000370 0.000072 0.000109 0.000151 21 O 0.000169 -0.006654 0.012021 -0.001548 0.000976 0.001922 22 O 0.001038 0.002120 -0.001765 -0.000312 -0.000421 -0.002761 13 14 15 16 17 18 1 H 0.000111 -0.000059 0.001001 0.000014 -0.000100 0.000007 2 C -0.000031 0.000145 0.002215 -0.000447 -0.000157 0.000233 3 H -0.000153 0.000133 -0.000841 -0.000151 0.000002 0.000377 4 H 0.000071 -0.000029 0.000466 -0.000097 -0.000027 0.000149 5 C 0.001160 -0.001095 -0.002896 0.000595 0.001243 -0.000752 6 C 0.004684 -0.006870 0.000846 -0.000473 -0.000119 0.000437 7 H 0.001325 -0.002158 -0.001680 -0.000387 -0.000180 0.000098 8 H 0.002049 -0.001679 -0.003284 0.000214 -0.000038 0.000148 9 C -0.002169 -0.008311 0.000233 0.000220 0.000196 -0.000723 10 H -0.000013 0.001777 0.001275 0.001326 0.000215 -0.000577 11 H 0.003629 -0.007449 -0.001056 0.000643 0.000248 -0.000261 12 C -0.009927 0.033056 0.000800 -0.000126 -0.000203 0.000072 13 H 0.015603 -0.002947 0.000573 0.000214 -0.000028 -0.000014 14 H -0.002947 0.017237 -0.000402 -0.000281 -0.000016 0.000015 15 C 0.000573 -0.000402 0.004301 -0.002000 -0.000419 0.000360 16 H 0.000214 -0.000281 -0.002000 0.000776 -0.000273 0.000029 17 H -0.000028 -0.000016 -0.000419 -0.000273 -0.000483 0.000052 18 H -0.000014 0.000015 0.000360 0.000029 0.000052 0.000449 19 O 0.000005 0.000003 0.000252 0.000067 -0.000066 0.000097 20 H -0.000034 0.000024 -0.000912 0.000107 0.000164 -0.000208 21 O -0.010664 -0.020282 0.000668 -0.000114 0.000121 0.000007 22 O 0.004781 0.009706 0.000024 0.000060 -0.000018 -0.000001 19 20 21 22 1 H 0.000095 -0.000371 0.000086 -0.000001 2 C -0.000174 -0.001002 0.000438 -0.000074 3 H 0.000107 0.000084 0.000053 -0.000013 4 H 0.000036 -0.000148 0.000028 -0.000001 5 C -0.001099 0.000325 0.000559 -0.000049 6 C 0.000707 0.000033 0.010990 -0.002500 7 H 0.000073 -0.000102 0.000169 0.001038 8 H -0.000145 0.000963 -0.006654 0.002120 9 C 0.000008 0.000370 0.012021 -0.001765 10 H -0.000019 0.000072 -0.001548 -0.000312 11 H -0.000166 0.000109 0.000976 -0.000421 12 C 0.000003 0.000151 0.001922 -0.002761 13 H 0.000005 -0.000034 -0.010664 0.004781 14 H 0.000003 0.000024 -0.020282 0.009706 15 C 0.000252 -0.000912 0.000668 0.000024 16 H 0.000067 0.000107 -0.000114 0.000060 17 H -0.000066 0.000164 0.000121 -0.000018 18 H 0.000097 -0.000208 0.000007 -0.000001 19 O 0.000273 -0.000218 0.000090 -0.000002 20 H -0.000218 0.000868 -0.000181 0.000006 21 O 0.000090 -0.000181 0.453270 -0.157943 22 O -0.000002 0.000006 -0.157943 0.858648 Mulliken charges and spin densities: 1 2 1 H 0.240299 -0.000040 2 C -1.238035 0.000013 3 H 0.370412 0.000034 4 H 0.192022 0.000048 5 C 2.059053 0.001050 6 C -0.589494 -0.000654 7 H 0.263054 0.000471 8 H 0.330357 0.000875 9 C -0.341411 0.008863 10 H 0.243187 -0.000805 11 H 0.205298 -0.001307 12 C -0.332364 -0.021395 13 H 0.226593 0.008226 14 H 0.264093 0.010518 15 C -1.423686 -0.000479 16 H 0.343876 -0.000086 17 H 0.278599 0.000113 18 H 0.201678 -0.000007 19 O -0.926643 -0.000071 20 H 0.145409 0.000098 21 O -0.113799 0.284012 22 O -0.398496 0.710521 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.435302 0.000056 5 C 2.059053 0.001050 6 C 0.003917 0.000692 9 C 0.107074 0.006751 12 C 0.158322 -0.002652 15 C -0.599533 -0.000458 19 O -0.781234 0.000027 21 O -0.113799 0.284012 22 O -0.398496 0.710521 Electronic spatial extent (au): = 1812.0987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1400 Y= 1.6687 Z= 0.9442 Tot= 2.2306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2941 YY= -52.3040 ZZ= -56.7444 XY= 4.7129 XZ= -3.1066 YZ= 0.0754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8466 YY= 8.1435 ZZ= 3.7031 XY= 4.7129 XZ= -3.1066 YZ= 0.0754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.7430 YYY= -14.5357 ZZZ= -2.1411 XYY= 0.5026 XXY= 18.5988 XXZ= 11.8838 XZZ= 11.2737 YZZ= -0.1354 YYZ= -3.5026 XYZ= 2.7712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1947.8515 YYYY= -288.0271 ZZZZ= -244.3883 XXXY= 30.6389 XXXZ= -9.6584 YYYX= 23.6973 YYYZ= 13.7188 ZZZX= 2.9152 ZZZY= 2.2718 XXYY= -338.4107 XXZZ= -334.4272 YYZZ= -89.8776 XXYZ= -1.7985 YYXZ= 7.8577 ZZXY= -2.8956 N-N= 4.822611613332D+02 E-N=-2.044476175478D+03 KE= 4.593165050907D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00157 -0.00056 -0.00053 2 C(13) 0.00003 0.03131 0.01117 0.01044 3 H(1) 0.00000 -0.02004 -0.00715 -0.00668 4 H(1) 0.00001 0.02246 0.00801 0.00749 5 C(13) 0.00001 0.00660 0.00236 0.00220 6 C(13) -0.00010 -0.10994 -0.03923 -0.03667 7 H(1) 0.00004 0.18770 0.06698 0.06261 8 H(1) 0.00020 0.89785 0.32037 0.29949 9 C(13) -0.00094 -1.05212 -0.37542 -0.35095 10 H(1) -0.00012 -0.51491 -0.18373 -0.17176 11 H(1) -0.00039 -1.74512 -0.62270 -0.58211 12 C(13) -0.01078 -12.11970 -4.32461 -4.04270 13 H(1) 0.00461 20.60748 7.35326 6.87391 14 H(1) 0.00552 24.66720 8.80187 8.22809 15 C(13) 0.00000 0.00422 0.00151 0.00141 16 H(1) 0.00000 -0.00018 -0.00007 -0.00006 17 H(1) 0.00000 -0.00514 -0.00183 -0.00171 18 H(1) 0.00000 -0.00767 -0.00274 -0.00256 19 O(17) -0.00001 0.00354 0.00126 0.00118 20 H(1) 0.00000 0.00042 0.00015 0.00014 21 O(17) 0.03912 -23.71142 -8.46082 -7.90928 22 O(17) 0.03948 -23.92979 -8.53874 -7.98212 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000950 -0.000397 -0.000553 2 Atom 0.001152 -0.000444 -0.000708 3 Atom 0.000981 -0.000301 -0.000680 4 Atom 0.000777 -0.000351 -0.000426 5 Atom 0.002403 -0.001213 -0.001190 6 Atom 0.005658 -0.002352 -0.003307 7 Atom 0.003403 -0.002264 -0.001138 8 Atom 0.008489 -0.003991 -0.004498 9 Atom 0.004449 -0.000850 -0.003599 10 Atom 0.004658 -0.002421 -0.002237 11 Atom 0.001833 0.000419 -0.002252 12 Atom 0.001082 0.010491 -0.011573 13 Atom -0.001330 0.004128 -0.002798 14 Atom -0.005930 0.015192 -0.009262 15 Atom 0.001658 -0.000945 -0.000713 16 Atom 0.001473 -0.000971 -0.000502 17 Atom 0.001733 -0.000951 -0.000782 18 Atom 0.000961 -0.000533 -0.000428 19 Atom 0.001326 -0.000703 -0.000623 20 Atom 0.001458 -0.000685 -0.000773 21 Atom -0.545684 -0.404603 0.950287 22 Atom -0.987033 -0.784220 1.771253 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000617 0.000351 -0.000148 2 Atom -0.000671 0.000060 -0.000038 3 Atom -0.000815 -0.000141 0.000071 4 Atom -0.000294 0.000007 -0.000003 5 Atom -0.000328 0.000015 0.000010 6 Atom -0.002251 0.001509 -0.000931 7 Atom -0.001237 0.002515 -0.000626 8 Atom 0.002425 0.001653 0.000447 9 Atom -0.006123 -0.000742 0.000541 10 Atom -0.004187 -0.004287 0.002220 11 Atom -0.003525 -0.000165 0.000270 12 Atom -0.013471 0.000669 -0.004960 13 Atom -0.009671 0.006360 -0.010406 14 Atom -0.007349 -0.001793 0.002729 15 Atom 0.000057 -0.000707 0.000002 16 Atom -0.000301 -0.001083 0.000147 17 Atom 0.000687 -0.000932 -0.000222 18 Atom 0.000056 -0.000385 -0.000012 19 Atom 0.000161 0.000332 0.000005 20 Atom 0.000607 0.000366 0.000107 21 Atom 0.310270 0.738757 0.810528 22 Atom 0.626054 1.339108 1.516189 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.344 -0.123 -0.115 0.1572 0.7632 0.6267 1 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 -0.3790 -0.5394 0.7519 Bcc 0.0013 0.678 0.242 0.226 0.9119 -0.3557 0.2045 Baa -0.0007 -0.096 -0.034 -0.032 0.1334 0.4499 0.8830 2 C(13) Bbb -0.0007 -0.091 -0.033 -0.030 0.3173 0.8247 -0.4681 Bcc 0.0014 0.188 0.067 0.063 0.9389 -0.3426 0.0328 Baa -0.0007 -0.372 -0.133 -0.124 0.3820 0.8500 -0.3628 3 H(1) Bbb -0.0007 -0.369 -0.132 -0.123 0.2228 0.2963 0.9288 Bcc 0.0014 0.741 0.264 0.247 0.8969 -0.4356 -0.0762 Baa -0.0004 -0.228 -0.081 -0.076 0.0603 0.2699 0.9610 4 H(1) Bbb -0.0004 -0.225 -0.080 -0.075 0.2302 0.9330 -0.2765 Bcc 0.0008 0.453 0.162 0.151 0.9713 -0.2379 0.0059 Baa -0.0012 -0.167 -0.060 -0.056 0.0886 0.9760 -0.1988 5 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.0140 0.1984 0.9800 Bcc 0.0024 0.326 0.116 0.109 0.9960 -0.0896 0.0039 Baa -0.0039 -0.520 -0.186 -0.174 -0.0189 0.5001 0.8657 6 C(13) Bbb -0.0027 -0.357 -0.128 -0.119 0.3089 0.8265 -0.4707 Bcc 0.0065 0.878 0.313 0.293 0.9509 -0.2585 0.1702 Baa -0.0026 -1.362 -0.486 -0.454 0.0794 0.9560 0.2824 7 H(1) Bbb -0.0022 -1.195 -0.427 -0.399 -0.4371 -0.2213 0.8718 Bcc 0.0048 2.557 0.912 0.853 0.8959 -0.1926 0.4003 Baa -0.0048 -2.543 -0.907 -0.848 -0.0412 -0.3990 0.9160 8 H(1) Bbb -0.0044 -2.342 -0.836 -0.781 -0.2181 0.8983 0.3815 Bcc 0.0092 4.886 1.743 1.630 0.9751 0.1840 0.1240 Baa -0.0049 -0.654 -0.233 -0.218 0.5466 0.8366 -0.0367 9 C(13) Bbb -0.0037 -0.492 -0.176 -0.164 0.0831 -0.0106 0.9965 Bcc 0.0085 1.146 0.409 0.382 0.8333 -0.5477 -0.0754 Baa -0.0046 -2.430 -0.867 -0.810 0.0467 0.7630 -0.6447 10 H(1) Bbb -0.0042 -2.225 -0.794 -0.742 0.5595 0.5146 0.6497 Bcc 0.0087 4.655 1.661 1.553 0.8275 -0.3911 -0.4029 Baa -0.0025 -1.341 -0.479 -0.447 0.5721 0.7235 -0.3863 11 H(1) Bbb -0.0022 -1.185 -0.423 -0.395 0.2757 0.2740 0.9214 Bcc 0.0047 2.526 0.901 0.843 0.7724 -0.6337 -0.0427 Baa -0.0133 -1.783 -0.636 -0.595 0.2839 0.3473 0.8937 12 C(13) Bbb -0.0074 -0.990 -0.353 -0.330 0.7750 0.4657 -0.4272 Bcc 0.0207 2.773 0.990 0.925 -0.5645 0.8140 -0.1369 Baa -0.0104 -5.541 -1.977 -1.848 0.1642 0.6447 0.7466 13 H(1) Bbb -0.0080 -4.281 -1.528 -1.428 0.8470 0.2958 -0.4417 Bcc 0.0184 9.822 3.505 3.276 -0.5056 0.7049 -0.4975 Baa -0.0101 -5.367 -1.915 -1.790 0.4484 0.0340 0.8932 14 H(1) Bbb -0.0078 -4.164 -1.486 -1.389 0.8416 0.3205 -0.4347 Bcc 0.0179 9.530 3.401 3.179 -0.3011 0.9466 0.1151 Baa -0.0010 -0.128 -0.046 -0.043 -0.1141 0.9314 -0.3458 15 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 0.2404 0.3636 0.9000 Bcc 0.0019 0.249 0.089 0.083 0.9639 0.0195 -0.2654 Baa -0.0010 -0.541 -0.193 -0.180 -0.0532 0.9240 -0.3788 16 H(1) Bbb -0.0010 -0.520 -0.186 -0.174 0.4138 0.3656 0.8337 Bcc 0.0020 1.062 0.379 0.354 0.9088 -0.1124 -0.4018 Baa -0.0011 -0.596 -0.213 -0.199 -0.2566 0.9636 -0.0745 17 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 0.2776 0.1473 0.9493 Bcc 0.0022 1.177 0.420 0.393 0.9258 0.2230 -0.3053 Baa -0.0005 -0.286 -0.102 -0.095 -0.0993 0.9643 -0.2455 18 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 0.2325 0.2624 0.9365 Bcc 0.0011 0.567 0.202 0.189 0.9675 0.0359 -0.2502 Baa -0.0007 0.052 0.019 0.017 -0.1366 0.9042 0.4046 19 O(17) Bbb -0.0007 0.048 0.017 0.016 -0.1161 -0.4202 0.9000 Bcc 0.0014 -0.101 -0.036 -0.034 0.9838 0.0760 0.1624 Baa -0.0008 -0.453 -0.162 -0.151 -0.1479 0.8589 -0.4903 20 H(1) Bbb -0.0008 -0.441 -0.157 -0.147 -0.2559 0.4457 0.8578 Bcc 0.0017 0.895 0.319 0.298 0.9553 0.2523 0.1539 Baa -0.8537 61.775 22.043 20.606 0.8640 0.2202 -0.4527 21 O(17) Bbb -0.7709 55.781 19.904 18.607 -0.3655 0.8927 -0.2635 Bcc 1.6246 -117.556 -41.947 -39.212 0.3462 0.3932 0.8518 Baa -1.5324 110.880 39.565 36.986 0.9362 -0.2054 -0.2852 22 O(17) Bbb -1.4891 107.749 38.447 35.941 0.0618 0.8951 -0.4416 Bcc 3.0214 -218.629 -78.012 -72.927 0.3460 0.3958 0.8507 --------------------------------------------------------------------------------- 1\1\GINC-NODE130\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M036\\0,2\H,-2.2759054 882,1.5564829514,-1.2921654064\C,-2.4243163496,1.2122455928,-0.2685979 593\H,-2.0291521976,1.9618343982,0.4161509167\H,-3.4949391873,1.119141 4731,-0.0910558529\C,-1.7520433365,-0.1365636035,-0.0588395866\C,-0.26 94437055,-0.104324653,-0.4572494221\H,-0.2221689454,0.1386261863,-1.52 17155075\H,0.1329279408,-1.1156549961,-0.3472546164\C,0.6123944665,0.8 671050324,0.3212758267\H,0.564360042,0.6664825338,1.3931144476\H,0.265 8115709,1.8918954548,0.1768043924\C,2.0599210854,0.8241916975,-0.11260 21928\H,2.1742691246,0.9195381141,-1.1926181299\H,2.6625019386,1.58392 33928,0.3841387719\C,-1.9417752655,-0.6173212445,1.3780869481\H,-1.521 2494962,0.0841383583,2.0986471462\H,-1.4582148515,-1.5850400005,1.5291 205774\H,-3.0048230449,-0.7264395911,1.5895709571\O,-2.4289926824,-1.0 259239358,-0.948013757\H,-2.0518801427,-1.9020542315,-0.8524788971\O,2 .6020263054,-0.4645695176,0.2658505597\O,3.8237192191,-0.6161084119,-0 .1524042155\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0452553\S2=0.7 54545\S2-1=0.\S2A=0.750014\RMSD=7.665e-09\RMSF=5.724e-06\Dipole=-0.449 8682,0.6611864,0.36141\Quadrupole=-8.775359,6.0488959,2.7264631,3.4905 655,-2.4126405,0.0388896\PG=C01 [X(C6H13O3)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 5 days 6 hours 6 minutes 27.1 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 23:27:59 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-r036-avtz.chk" ---- M036 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.2759054882,1.5564829514,-1.2921654064 C,0,-2.4243163496,1.2122455928,-0.2685979593 H,0,-2.0291521976,1.9618343982,0.4161509167 H,0,-3.4949391873,1.1191414731,-0.0910558529 C,0,-1.7520433365,-0.1365636035,-0.0588395866 C,0,-0.2694437055,-0.104324653,-0.4572494221 H,0,-0.2221689454,0.1386261863,-1.5217155075 H,0,0.1329279408,-1.1156549961,-0.3472546164 C,0,0.6123944665,0.8671050324,0.3212758267 H,0,0.564360042,0.6664825338,1.3931144476 H,0,0.2658115709,1.8918954548,0.1768043924 C,0,2.0599210854,0.8241916975,-0.1126021928 H,0,2.1742691246,0.9195381141,-1.1926181299 H,0,2.6625019386,1.5839233928,0.3841387719 C,0,-1.9417752655,-0.6173212445,1.3780869481 H,0,-1.5212494962,0.0841383583,2.0986471462 H,0,-1.4582148515,-1.5850400005,1.5291205774 H,0,-3.0048230449,-0.7264395911,1.5895709571 O,0,-2.4289926824,-1.0259239358,-0.948013757 H,0,-2.0518801427,-1.9020542315,-0.8524788971 O,0,2.6020263054,-0.4645695176,0.2658505597 O,0,3.8237192191,-0.6161084119,-0.1524042155 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5216 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5355 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5271 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4282 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.094 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5256 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5118 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4485 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.09 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0923 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9586 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.876 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2928 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4403 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2331 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2851 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6354 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8521 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7261 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 104.8774 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7601 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0097 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.323 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4067 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.0369 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.0444 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7104 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.2987 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9497 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.0167 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.2905 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.8883 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7737 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.5873 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.0211 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.4736 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.2671 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 107.9768 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.4306 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.301 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1163 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.8088 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7338 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6005 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.9352 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2167 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4466 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7001 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.7975 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.9586 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.325 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.8623 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.0878 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.2785 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.0912 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.2083 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.4253 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.3874 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -61.4279 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -176.1991 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 61.1679 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 173.7781 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 59.0069 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -63.6261 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 53.4861 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -61.2851 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 176.0819 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.5276 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.9336 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.4666 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.8906 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.5154 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.1152 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -174.5889 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 65.0052 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.5947 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -179.3681 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 61.2038 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -60.6051 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 56.8517 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -61.2904 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 179.0497 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 178.4467 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 60.3046 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -59.3553 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -65.3001 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 176.5578 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 56.8979 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 50.8136 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 174.7586 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -67.3881 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 174.3651 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.6899 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 56.1634 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.7137 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 53.2314 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 171.0846 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 175.7527 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 54.2869 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -63.1324 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 -2.275905 1.556483 -1.292165 2 6 0 -2.424316 1.212246 -0.268598 3 1 0 -2.029152 1.961834 0.416151 4 1 0 -3.494939 1.119141 -0.091056 5 6 0 -1.752043 -0.136564 -0.058840 6 6 0 -0.269444 -0.104325 -0.457249 7 1 0 -0.222169 0.138626 -1.521716 8 1 0 0.132928 -1.115655 -0.347255 9 6 0 0.612394 0.867105 0.321276 10 1 0 0.564360 0.666483 1.393114 11 1 0 0.265812 1.891895 0.176804 12 6 0 2.059921 0.824192 -0.112602 13 1 0 2.174269 0.919538 -1.192618 14 1 0 2.662502 1.583923 0.384139 15 6 0 -1.941775 -0.617321 1.378087 16 1 0 -1.521249 0.084138 2.098647 17 1 0 -1.458215 -1.585040 1.529121 18 1 0 -3.004823 -0.726440 1.589571 19 8 0 -2.428993 -1.025924 -0.948014 20 1 0 -2.051880 -1.902054 -0.852479 21 8 0 2.602026 -0.464570 0.265851 22 8 0 3.823719 -0.616108 -0.152404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090053 0.000000 3 H 1.773004 1.089458 0.000000 4 H 1.766345 1.089230 1.765197 0.000000 5 C 2.159150 1.521590 2.169258 2.148376 0.000000 6 C 2.735188 2.532276 2.851038 3.469119 1.535536 7 H 2.506161 2.751802 3.216303 3.703947 2.134538 8 H 3.719631 3.459018 3.837749 4.268650 2.143576 9 C 3.379454 3.112665 2.860979 4.135666 2.596614 10 H 4.008733 3.462850 3.059199 4.345753 2.849347 11 H 2.954776 2.810177 2.308471 3.848655 2.870873 12 C 4.552693 4.503699 4.277187 5.562727 3.931541 13 H 4.496628 4.699625 4.619878 5.778685 4.220987 14 H 5.215229 5.141977 4.706959 6.193215 4.758625 15 C 3.459381 2.508332 2.754088 2.754270 1.527051 16 H 3.772919 2.773446 2.571867 3.124337 2.180992 17 H 4.300865 3.462651 3.760982 3.753107 2.169340 18 H 3.747994 2.747413 3.091224 2.543794 2.152828 19 O 2.609732 2.339023 3.308703 2.543998 1.428234 20 H 3.493564 3.190374 4.066887 3.433629 1.958755 21 O 5.505114 5.325548 5.230472 6.309399 4.378463 22 O 6.574544 6.511093 6.420681 7.521809 5.597128 6 7 8 9 10 6 C 0.000000 7 H 1.092862 0.000000 8 H 1.093979 1.754615 0.000000 9 C 1.525587 2.150301 2.146662 0.000000 10 H 2.170995 3.064881 2.528049 1.091510 0.000000 11 H 2.161809 2.489387 3.055758 1.091415 1.752192 12 C 2.531179 2.768309 2.744334 1.511762 2.128088 13 H 2.749690 2.541858 3.003951 2.175793 3.056445 14 H 3.486319 3.747331 3.771128 2.172722 2.502385 15 C 2.535413 3.455048 2.744000 3.137540 2.815864 16 H 2.852217 3.846766 3.187200 2.885225 2.277426 17 H 2.747974 3.715701 2.504564 3.429188 3.029630 18 H 3.472578 4.262817 3.707865 4.151171 3.836391 19 O 2.398718 2.560348 2.632945 3.800617 4.159962 20 H 2.562249 2.821364 2.376355 4.017997 4.299393 21 O 2.982950 3.396368 2.626073 2.394799 2.588839 22 O 4.136283 4.337493 3.729538 3.568880 3.828458 11 12 13 14 15 11 H 0.000000 12 C 2.107742 0.000000 13 H 2.542244 1.090230 0.000000 14 H 2.425275 1.089517 1.779309 0.000000 15 C 3.551435 4.507071 5.090411 5.199306 0.000000 16 H 3.186699 4.273416 5.018683 4.763682 1.089997 17 H 4.109757 4.569128 5.184179 5.322933 1.092301 18 H 4.421384 5.563586 6.105147 6.237741 1.089359 19 O 4.128057 4.926580 5.003466 5.874457 2.411448 20 H 4.563461 4.988662 5.092879 5.992217 2.576448 21 O 3.319451 1.448451 2.055690 2.052796 4.680442 22 O 4.365452 2.277506 2.482124 2.544886 5.965177 16 17 18 19 20 16 H 0.000000 17 H 1.764792 0.000000 18 H 1.765555 1.769985 0.000000 19 O 3.367251 2.718679 2.619276 0.000000 20 H 3.596620 2.474864 2.872939 0.958616 0.000000 21 O 4.545506 4.397370 5.766938 5.205741 4.997586 22 O 5.841769 5.627182 7.048095 6.316435 6.055281 21 22 21 O 0.000000 22 O 1.300167 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 -2.276465 1.569009 -1.267574 2 6 0 -2.419003 1.212783 -0.247279 3 1 0 -2.020828 1.954776 0.443968 4 1 0 -3.488561 1.116566 -0.065037 5 6 0 -1.744350 -0.137699 -0.056818 6 6 0 -0.263963 -0.099374 -0.462846 7 1 0 -0.222688 0.155946 -1.524663 8 1 0 0.139938 -1.111512 -0.366766 9 6 0 0.621181 0.863840 0.322109 10 1 0 0.579147 0.650759 1.391793 11 1 0 0.272868 1.889892 0.191409 12 6 0 2.066373 0.827394 -0.120065 13 1 0 2.174773 0.935367 -1.199506 14 1 0 2.670933 1.581914 0.382184 15 6 0 -1.925840 -0.635269 1.375442 16 1 0 -1.502064 0.058208 2.101802 17 1 0 -1.440569 -1.604193 1.512624 18 1 0 -2.987623 -0.747886 1.591397 19 8 0 -2.425285 -1.017364 -0.952570 20 1 0 -2.046847 -1.894168 -0.869244 21 8 0 2.611719 -0.465129 0.240477 22 8 0 3.831266 -0.610598 -0.186113 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3650290 0.6667081 0.6430565 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 482.2757378176 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 = 482.2611613332 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r036-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 = 0.7545 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) = -462.045255313 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.15577801D+03 **** Warning!!: The largest beta MO coefficient is 0.14055764D+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= 6.97D+01 1.31D+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= 9.31D+00 3.27D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.23D-01 1.94D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.35D-02 1.36D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.83D-04 1.15D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.80D-06 1.49D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.91D-08 1.44D-05. 34 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.81D-10 1.09D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.71D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.95D-14 1.37D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.74D-15 4.88D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.90D-15 6.41D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-15 4.21D-09. 2 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.65D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 514 with 69 vectors. Isotropic polarizability for W= 0.000000 90.15 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 -- -19.37664 -19.32355 -19.25305 -10.35523 -10.35180 Alpha occ. eigenvalues -- -10.30628 -10.29211 -10.28018 -10.27687 -1.31099 Alpha occ. eigenvalues -- -1.13193 -0.99519 -0.91456 -0.86217 -0.79874 Alpha occ. eigenvalues -- -0.79011 -0.72133 -0.66740 -0.62593 -0.62234 Alpha occ. eigenvalues -- -0.59674 -0.57391 -0.55715 -0.55031 -0.52786 Alpha occ. eigenvalues -- -0.51154 -0.48433 -0.48057 -0.46982 -0.46740 Alpha occ. eigenvalues -- -0.44619 -0.43869 -0.43191 -0.40684 -0.37103 Alpha occ. eigenvalues -- -0.36741 -0.36239 Alpha virt. eigenvalues -- 0.02689 0.03305 0.03683 0.03979 0.05144 Alpha virt. eigenvalues -- 0.05384 0.05599 0.05795 0.06263 0.07768 Alpha virt. eigenvalues -- 0.07961 0.08156 0.08512 0.09883 0.10583 Alpha virt. eigenvalues -- 0.11167 0.11281 0.11700 0.11879 0.12145 Alpha virt. eigenvalues -- 0.13045 0.13300 0.13676 0.13899 0.14146 Alpha virt. eigenvalues -- 0.14763 0.14897 0.15046 0.15693 0.16466 Alpha virt. eigenvalues -- 0.17003 0.17377 0.18106 0.18434 0.19043 Alpha virt. eigenvalues -- 0.19148 0.19832 0.20446 0.21095 0.21326 Alpha virt. eigenvalues -- 0.22072 0.22304 0.22867 0.23379 0.23743 Alpha virt. eigenvalues -- 0.24460 0.24600 0.24873 0.25261 0.26343 Alpha virt. eigenvalues -- 0.27016 0.27529 0.27840 0.27894 0.28469 Alpha virt. eigenvalues -- 0.28924 0.29623 0.29807 0.30219 0.30374 Alpha virt. eigenvalues -- 0.31242 0.31331 0.32151 0.32613 0.33018 Alpha virt. eigenvalues -- 0.33797 0.34072 0.34746 0.34854 0.35477 Alpha virt. eigenvalues -- 0.35896 0.36201 0.36746 0.37366 0.37485 Alpha virt. eigenvalues -- 0.37770 0.38209 0.38441 0.39194 0.39528 Alpha virt. eigenvalues -- 0.39849 0.40679 0.41210 0.41419 0.42021 Alpha virt. eigenvalues -- 0.42314 0.42696 0.43243 0.43456 0.43832 Alpha virt. eigenvalues -- 0.44154 0.45200 0.45662 0.46084 0.46644 Alpha virt. eigenvalues -- 0.46908 0.47195 0.47589 0.48194 0.48713 Alpha virt. eigenvalues -- 0.49414 0.49715 0.50309 0.51142 0.51346 Alpha virt. eigenvalues -- 0.52006 0.52116 0.52458 0.53048 0.53175 Alpha virt. eigenvalues -- 0.53396 0.54195 0.54781 0.54961 0.56480 Alpha virt. eigenvalues -- 0.56765 0.57012 0.57540 0.58786 0.59257 Alpha virt. eigenvalues -- 0.59571 0.60093 0.60713 0.60942 0.62029 Alpha virt. eigenvalues -- 0.62095 0.62383 0.62763 0.63624 0.63954 Alpha virt. eigenvalues -- 0.65051 0.66068 0.66557 0.67523 0.67765 Alpha virt. eigenvalues -- 0.68981 0.69742 0.70683 0.71108 0.71213 Alpha virt. eigenvalues -- 0.71971 0.72267 0.73477 0.73658 0.74473 Alpha virt. eigenvalues -- 0.74917 0.75615 0.76598 0.76783 0.77450 Alpha virt. eigenvalues -- 0.78314 0.78981 0.79403 0.80892 0.81152 Alpha virt. eigenvalues -- 0.81446 0.81847 0.82610 0.82737 0.83717 Alpha virt. eigenvalues -- 0.84064 0.84499 0.85255 0.85495 0.86070 Alpha virt. eigenvalues -- 0.86588 0.87517 0.87780 0.88383 0.88639 Alpha virt. eigenvalues -- 0.89560 0.90139 0.90356 0.90911 0.91769 Alpha virt. eigenvalues -- 0.92068 0.92637 0.93568 0.93857 0.94190 Alpha virt. eigenvalues -- 0.95311 0.96021 0.96321 0.96967 0.97757 Alpha virt. eigenvalues -- 0.98818 0.99111 0.99858 1.00244 1.01183 Alpha virt. eigenvalues -- 1.01824 1.02270 1.02564 1.03343 1.04047 Alpha virt. eigenvalues -- 1.04552 1.05362 1.05589 1.06277 1.06654 Alpha virt. eigenvalues -- 1.07551 1.08043 1.08442 1.09429 1.09569 Alpha virt. eigenvalues -- 1.10349 1.10790 1.11313 1.12227 1.13145 Alpha virt. eigenvalues -- 1.13931 1.14185 1.14636 1.15792 1.16534 Alpha virt. eigenvalues -- 1.17020 1.17488 1.17899 1.18476 1.19145 Alpha virt. eigenvalues -- 1.20775 1.21273 1.21774 1.22871 1.23413 Alpha virt. eigenvalues -- 1.23772 1.24825 1.25770 1.26350 1.26598 Alpha virt. eigenvalues -- 1.27587 1.28530 1.28718 1.29670 1.30885 Alpha virt. eigenvalues -- 1.31949 1.32856 1.33919 1.34810 1.34900 Alpha virt. eigenvalues -- 1.36040 1.36184 1.36714 1.37131 1.38881 Alpha virt. eigenvalues -- 1.39418 1.40115 1.41160 1.41478 1.41904 Alpha virt. eigenvalues -- 1.42649 1.43292 1.44381 1.44642 1.45471 Alpha virt. eigenvalues -- 1.46003 1.47140 1.47367 1.48765 1.49078 Alpha virt. eigenvalues -- 1.50080 1.50731 1.51719 1.52385 1.53367 Alpha virt. eigenvalues -- 1.53614 1.54358 1.55246 1.55770 1.56060 Alpha virt. eigenvalues -- 1.56794 1.57682 1.58880 1.59014 1.60323 Alpha virt. eigenvalues -- 1.60603 1.60678 1.61908 1.62734 1.63327 Alpha virt. eigenvalues -- 1.63440 1.63773 1.64380 1.65239 1.66150 Alpha virt. eigenvalues -- 1.66268 1.67219 1.68152 1.68683 1.69165 Alpha virt. eigenvalues -- 1.70272 1.70354 1.70853 1.72215 1.73127 Alpha virt. eigenvalues -- 1.73757 1.74890 1.74994 1.76225 1.76719 Alpha virt. eigenvalues -- 1.77958 1.78686 1.79664 1.79927 1.80799 Alpha virt. eigenvalues -- 1.81004 1.82317 1.82454 1.83254 1.84074 Alpha virt. eigenvalues -- 1.84486 1.84760 1.86063 1.86928 1.88361 Alpha virt. eigenvalues -- 1.90253 1.90715 1.91258 1.92166 1.92823 Alpha virt. eigenvalues -- 1.93522 1.94655 1.96185 1.96678 1.96989 Alpha virt. eigenvalues -- 1.98041 1.99195 1.99702 2.00406 2.01293 Alpha virt. eigenvalues -- 2.02248 2.02651 2.03507 2.04394 2.05930 Alpha virt. eigenvalues -- 2.06357 2.06870 2.08133 2.08643 2.10342 Alpha virt. eigenvalues -- 2.11188 2.11539 2.13039 2.13558 2.14775 Alpha virt. eigenvalues -- 2.15345 2.16023 2.16954 2.17403 2.18460 Alpha virt. eigenvalues -- 2.19435 2.20189 2.20863 2.21473 2.22616 Alpha virt. eigenvalues -- 2.23741 2.24304 2.25432 2.26381 2.26942 Alpha virt. eigenvalues -- 2.30231 2.31283 2.32491 2.33085 2.34035 Alpha virt. eigenvalues -- 2.35405 2.36130 2.36517 2.37674 2.37998 Alpha virt. eigenvalues -- 2.39169 2.41453 2.42660 2.43988 2.45489 Alpha virt. eigenvalues -- 2.46514 2.47624 2.48022 2.48839 2.52054 Alpha virt. eigenvalues -- 2.52895 2.55074 2.57205 2.59103 2.60406 Alpha virt. eigenvalues -- 2.61957 2.63445 2.64800 2.66292 2.67349 Alpha virt. eigenvalues -- 2.69888 2.72391 2.74794 2.76868 2.76978 Alpha virt. eigenvalues -- 2.79463 2.80972 2.82594 2.83441 2.86782 Alpha virt. eigenvalues -- 2.87914 2.91056 2.93188 2.95016 2.96401 Alpha virt. eigenvalues -- 3.00242 3.01012 3.02555 3.04613 3.05819 Alpha virt. eigenvalues -- 3.08681 3.09443 3.13359 3.18761 3.19903 Alpha virt. eigenvalues -- 3.21836 3.23860 3.25828 3.26770 3.28331 Alpha virt. eigenvalues -- 3.29996 3.31765 3.32479 3.32754 3.34883 Alpha virt. eigenvalues -- 3.37111 3.37770 3.39699 3.40850 3.41712 Alpha virt. eigenvalues -- 3.42315 3.45156 3.45569 3.47378 3.48394 Alpha virt. eigenvalues -- 3.49595 3.50098 3.51279 3.52051 3.53703 Alpha virt. eigenvalues -- 3.53996 3.55829 3.56907 3.57607 3.59687 Alpha virt. eigenvalues -- 3.60537 3.61872 3.63101 3.63296 3.63697 Alpha virt. eigenvalues -- 3.63900 3.66211 3.67573 3.68678 3.69244 Alpha virt. eigenvalues -- 3.71049 3.71659 3.72387 3.73180 3.73884 Alpha virt. eigenvalues -- 3.74977 3.75880 3.76892 3.78080 3.79859 Alpha virt. eigenvalues -- 3.81374 3.81797 3.82890 3.83424 3.84693 Alpha virt. eigenvalues -- 3.84942 3.86746 3.88490 3.89492 3.90120 Alpha virt. eigenvalues -- 3.91390 3.92053 3.93399 3.93541 3.94914 Alpha virt. eigenvalues -- 3.96317 3.98516 3.99562 4.00984 4.01742 Alpha virt. eigenvalues -- 4.02780 4.04338 4.06376 4.06809 4.07866 Alpha virt. eigenvalues -- 4.08822 4.09906 4.11242 4.12160 4.13859 Alpha virt. eigenvalues -- 4.15550 4.16888 4.17433 4.17937 4.19678 Alpha virt. eigenvalues -- 4.22262 4.23001 4.23585 4.24492 4.25976 Alpha virt. eigenvalues -- 4.27548 4.27911 4.28761 4.30596 4.32192 Alpha virt. eigenvalues -- 4.34354 4.35388 4.37523 4.38779 4.39718 Alpha virt. eigenvalues -- 4.42087 4.44590 4.45103 4.45989 4.46793 Alpha virt. eigenvalues -- 4.49645 4.51163 4.51935 4.52471 4.55053 Alpha virt. eigenvalues -- 4.55258 4.56001 4.58286 4.59453 4.59941 Alpha virt. eigenvalues -- 4.62198 4.62905 4.64556 4.65510 4.65748 Alpha virt. eigenvalues -- 4.67390 4.68130 4.68624 4.69709 4.71564 Alpha virt. eigenvalues -- 4.72402 4.74017 4.76154 4.78644 4.79091 Alpha virt. eigenvalues -- 4.82225 4.84536 4.84934 4.86000 4.87010 Alpha virt. eigenvalues -- 4.89473 4.90081 4.91279 4.92532 4.93249 Alpha virt. eigenvalues -- 4.97319 4.98454 4.99307 5.00314 5.01527 Alpha virt. eigenvalues -- 5.04447 5.05576 5.06964 5.08689 5.11024 Alpha virt. eigenvalues -- 5.11284 5.11525 5.15298 5.15746 5.16565 Alpha virt. eigenvalues -- 5.18035 5.19082 5.20714 5.21573 5.23807 Alpha virt. eigenvalues -- 5.25110 5.26601 5.28429 5.30072 5.31763 Alpha virt. eigenvalues -- 5.32528 5.33233 5.35614 5.36252 5.37535 Alpha virt. eigenvalues -- 5.39570 5.40906 5.42028 5.43340 5.45256 Alpha virt. eigenvalues -- 5.45661 5.48224 5.49670 5.53186 5.54388 Alpha virt. eigenvalues -- 5.55497 5.59222 5.62413 5.62609 5.63692 Alpha virt. eigenvalues -- 5.65446 5.69592 5.71070 5.73840 5.78064 Alpha virt. eigenvalues -- 5.82838 5.85000 5.85323 5.88269 5.91241 Alpha virt. eigenvalues -- 5.91717 5.93454 5.95579 5.96416 5.97739 Alpha virt. eigenvalues -- 5.98328 6.01536 6.03117 6.08397 6.12452 Alpha virt. eigenvalues -- 6.14118 6.16047 6.17530 6.19465 6.20637 Alpha virt. eigenvalues -- 6.22997 6.34009 6.37958 6.41431 6.45415 Alpha virt. eigenvalues -- 6.48098 6.50505 6.57782 6.59660 6.62145 Alpha virt. eigenvalues -- 6.63898 6.64448 6.66152 6.66480 6.68477 Alpha virt. eigenvalues -- 6.68648 6.72707 6.73238 6.76390 6.78819 Alpha virt. eigenvalues -- 6.79931 6.86845 6.94123 6.96327 7.05954 Alpha virt. eigenvalues -- 7.06688 7.16326 7.16825 7.19102 7.24397 Alpha virt. eigenvalues -- 7.25246 7.26885 7.34004 7.35805 7.43041 Alpha virt. eigenvalues -- 7.55337 7.64824 7.76084 7.94663 7.96236 Alpha virt. eigenvalues -- 8.27858 8.32579 13.15737 14.61790 16.66313 Alpha virt. eigenvalues -- 17.38915 17.63065 17.79188 18.09129 18.35524 Alpha virt. eigenvalues -- 19.55283 Beta occ. eigenvalues -- -19.36779 -19.30673 -19.25305 -10.35559 -10.35180 Beta occ. eigenvalues -- -10.30629 -10.29210 -10.28018 -10.27687 -1.28267 Beta occ. eigenvalues -- -1.13193 -0.96918 -0.90926 -0.85457 -0.79874 Beta occ. eigenvalues -- -0.78448 -0.71779 -0.66661 -0.60909 -0.60758 Beta occ. eigenvalues -- -0.57987 -0.56819 -0.55132 -0.53959 -0.52555 Beta occ. eigenvalues -- -0.48983 -0.48272 -0.47365 -0.46957 -0.45541 Beta occ. eigenvalues -- -0.44546 -0.43479 -0.42821 -0.40661 -0.36326 Beta occ. eigenvalues -- -0.35077 Beta virt. eigenvalues -- -0.03380 0.02718 0.03324 0.03729 0.04015 Beta virt. eigenvalues -- 0.05167 0.05455 0.05635 0.05830 0.06294 Beta virt. eigenvalues -- 0.07779 0.08020 0.08184 0.08544 0.09896 Beta virt. eigenvalues -- 0.10609 0.11212 0.11328 0.11739 0.11908 Beta virt. eigenvalues -- 0.12176 0.13164 0.13355 0.13838 0.13945 Beta virt. eigenvalues -- 0.14157 0.14788 0.14985 0.15080 0.15839 Beta virt. eigenvalues -- 0.16539 0.17088 0.17432 0.18179 0.18490 Beta virt. eigenvalues -- 0.19105 0.19276 0.19915 0.20692 0.21174 Beta virt. eigenvalues -- 0.21394 0.22162 0.22365 0.23014 0.23714 Beta virt. eigenvalues -- 0.24284 0.24629 0.24732 0.24998 0.25400 Beta virt. eigenvalues -- 0.26537 0.27092 0.27646 0.27897 0.27951 Beta virt. eigenvalues -- 0.28614 0.28967 0.29686 0.29874 0.30247 Beta virt. eigenvalues -- 0.30461 0.31269 0.31375 0.32172 0.32668 Beta virt. eigenvalues -- 0.33021 0.33819 0.34070 0.34765 0.34888 Beta virt. eigenvalues -- 0.35565 0.35995 0.36255 0.36797 0.37372 Beta virt. eigenvalues -- 0.37520 0.37815 0.38247 0.38453 0.39221 Beta virt. eigenvalues -- 0.39560 0.39861 0.40694 0.41251 0.41496 Beta virt. eigenvalues -- 0.42080 0.42360 0.42739 0.43310 0.43535 Beta virt. eigenvalues -- 0.43845 0.44154 0.45220 0.45672 0.46138 Beta virt. eigenvalues -- 0.46690 0.46966 0.47220 0.47667 0.48208 Beta virt. eigenvalues -- 0.48765 0.49434 0.49735 0.50342 0.51167 Beta virt. eigenvalues -- 0.51385 0.52069 0.52122 0.52569 0.53064 Beta virt. eigenvalues -- 0.53190 0.53409 0.54217 0.54815 0.55005 Beta virt. eigenvalues -- 0.56496 0.56788 0.57060 0.57560 0.58807 Beta virt. eigenvalues -- 0.59355 0.59592 0.60130 0.60774 0.61010 Beta virt. eigenvalues -- 0.62054 0.62192 0.62405 0.62796 0.63669 Beta virt. eigenvalues -- 0.64040 0.65123 0.66092 0.66631 0.67626 Beta virt. eigenvalues -- 0.67798 0.69013 0.69803 0.70701 0.71160 Beta virt. eigenvalues -- 0.71395 0.72115 0.72292 0.73529 0.73682 Beta virt. eigenvalues -- 0.74730 0.75045 0.75629 0.76667 0.76879 Beta virt. eigenvalues -- 0.77626 0.78519 0.79098 0.79415 0.80995 Beta virt. eigenvalues -- 0.81216 0.81509 0.81861 0.82653 0.82883 Beta virt. eigenvalues -- 0.83823 0.84140 0.84634 0.85334 0.85550 Beta virt. eigenvalues -- 0.86169 0.86616 0.87545 0.87843 0.88506 Beta virt. eigenvalues -- 0.88744 0.89638 0.90246 0.90412 0.90968 Beta virt. eigenvalues -- 0.91921 0.92091 0.92695 0.93588 0.93896 Beta virt. eigenvalues -- 0.94236 0.95358 0.96064 0.96386 0.97014 Beta virt. eigenvalues -- 0.97841 0.98879 0.99141 1.00032 1.00280 Beta virt. eigenvalues -- 1.01221 1.01983 1.02372 1.02583 1.03395 Beta virt. eigenvalues -- 1.04082 1.04656 1.05383 1.05670 1.06383 Beta virt. eigenvalues -- 1.06769 1.07680 1.08070 1.08523 1.09447 Beta virt. eigenvalues -- 1.09764 1.10396 1.10897 1.11330 1.12267 Beta virt. eigenvalues -- 1.13201 1.14033 1.14234 1.14729 1.15819 Beta virt. eigenvalues -- 1.16544 1.17071 1.17562 1.18007 1.18482 Beta virt. eigenvalues -- 1.19270 1.20795 1.21322 1.21843 1.22886 Beta virt. eigenvalues -- 1.23709 1.23792 1.24887 1.25811 1.26398 Beta virt. eigenvalues -- 1.26654 1.27636 1.28581 1.28720 1.29726 Beta virt. eigenvalues -- 1.30905 1.31987 1.32901 1.33986 1.34848 Beta virt. eigenvalues -- 1.34984 1.36082 1.36285 1.37139 1.37247 Beta virt. eigenvalues -- 1.38939 1.39433 1.40214 1.41179 1.41520 Beta virt. eigenvalues -- 1.42046 1.42675 1.43444 1.44438 1.44713 Beta virt. eigenvalues -- 1.45617 1.46018 1.47202 1.47419 1.48842 Beta virt. eigenvalues -- 1.49110 1.50105 1.50774 1.51760 1.52440 Beta virt. eigenvalues -- 1.53448 1.53633 1.54406 1.55289 1.55862 Beta virt. eigenvalues -- 1.56090 1.56894 1.57750 1.58922 1.59094 Beta virt. eigenvalues -- 1.60424 1.60638 1.60756 1.61922 1.62801 Beta virt. eigenvalues -- 1.63383 1.63493 1.63796 1.64417 1.65303 Beta virt. eigenvalues -- 1.66209 1.66367 1.67264 1.68220 1.68733 Beta virt. eigenvalues -- 1.69204 1.70317 1.70403 1.70903 1.72229 Beta virt. eigenvalues -- 1.73174 1.73769 1.74917 1.75048 1.76264 Beta virt. eigenvalues -- 1.76761 1.78107 1.78762 1.79692 1.80003 Beta virt. eigenvalues -- 1.80860 1.81059 1.82355 1.82509 1.83275 Beta virt. eigenvalues -- 1.84103 1.84547 1.84851 1.86188 1.87003 Beta virt. eigenvalues -- 1.88437 1.90328 1.90765 1.91323 1.92242 Beta virt. eigenvalues -- 1.92952 1.93589 1.94712 1.96356 1.96811 Beta virt. eigenvalues -- 1.97317 1.98219 1.99267 1.99834 2.00575 Beta virt. eigenvalues -- 2.01413 2.02374 2.02752 2.03583 2.04697 Beta virt. eigenvalues -- 2.06295 2.06666 2.07101 2.08239 2.08889 Beta virt. eigenvalues -- 2.11089 2.11595 2.11720 2.13583 2.14220 Beta virt. eigenvalues -- 2.15127 2.15562 2.16583 2.17070 2.17794 Beta virt. eigenvalues -- 2.18533 2.19745 2.20573 2.21114 2.21848 Beta virt. eigenvalues -- 2.23002 2.23883 2.24381 2.25957 2.26800 Beta virt. eigenvalues -- 2.27303 2.30343 2.31509 2.32680 2.33199 Beta virt. eigenvalues -- 2.34380 2.35700 2.36336 2.36840 2.37838 Beta virt. eigenvalues -- 2.38126 2.39486 2.41594 2.42831 2.44098 Beta virt. eigenvalues -- 2.45634 2.46711 2.47678 2.48186 2.48923 Beta virt. eigenvalues -- 2.52168 2.53194 2.55289 2.57363 2.59204 Beta virt. eigenvalues -- 2.60634 2.62196 2.63629 2.65004 2.66577 Beta virt. eigenvalues -- 2.67675 2.70095 2.72785 2.74987 2.77133 Beta virt. eigenvalues -- 2.77208 2.79662 2.81125 2.83155 2.83838 Beta virt. eigenvalues -- 2.86839 2.88016 2.91210 2.93226 2.95232 Beta virt. eigenvalues -- 2.96698 3.00365 3.01424 3.02683 3.04802 Beta virt. eigenvalues -- 3.06035 3.08736 3.09513 3.13462 3.19023 Beta virt. eigenvalues -- 3.20411 3.22972 3.23943 3.26260 3.26976 Beta virt. eigenvalues -- 3.28448 3.30032 3.31835 3.32530 3.33139 Beta virt. eigenvalues -- 3.35041 3.37263 3.37850 3.39829 3.40978 Beta virt. eigenvalues -- 3.41769 3.42483 3.45220 3.45661 3.47471 Beta virt. eigenvalues -- 3.48478 3.49635 3.50120 3.51332 3.52096 Beta virt. eigenvalues -- 3.53807 3.54045 3.55883 3.56927 3.57611 Beta virt. eigenvalues -- 3.59716 3.60557 3.61937 3.63148 3.63353 Beta virt. eigenvalues -- 3.63789 3.63960 3.66243 3.67624 3.68713 Beta virt. eigenvalues -- 3.69263 3.71090 3.71676 3.72462 3.73223 Beta virt. eigenvalues -- 3.73895 3.75028 3.75932 3.76921 3.78112 Beta virt. eigenvalues -- 3.79876 3.81425 3.81938 3.82939 3.83477 Beta virt. eigenvalues -- 3.84722 3.84985 3.86796 3.88548 3.89535 Beta virt. eigenvalues -- 3.90151 3.91456 3.92081 3.93416 3.93595 Beta virt. eigenvalues -- 3.94958 3.96365 3.98559 3.99614 4.01085 Beta virt. eigenvalues -- 4.01834 4.02796 4.04439 4.06475 4.07030 Beta virt. eigenvalues -- 4.07972 4.08865 4.09957 4.11434 4.12297 Beta virt. eigenvalues -- 4.14169 4.15723 4.16972 4.17511 4.18312 Beta virt. eigenvalues -- 4.19776 4.22323 4.23341 4.23792 4.25105 Beta virt. eigenvalues -- 4.26269 4.27703 4.27968 4.28800 4.30752 Beta virt. eigenvalues -- 4.32586 4.34558 4.35793 4.37953 4.39233 Beta virt. eigenvalues -- 4.40195 4.42462 4.44637 4.45285 4.46055 Beta virt. eigenvalues -- 4.47263 4.49907 4.51323 4.52093 4.52781 Beta virt. eigenvalues -- 4.55183 4.55304 4.57415 4.58474 4.59524 Beta virt. eigenvalues -- 4.60044 4.62470 4.63120 4.65012 4.65589 Beta virt. eigenvalues -- 4.66021 4.67606 4.68174 4.68691 4.69796 Beta virt. eigenvalues -- 4.71641 4.72454 4.74102 4.76209 4.78771 Beta virt. eigenvalues -- 4.79220 4.82271 4.84621 4.85041 4.86106 Beta virt. eigenvalues -- 4.87065 4.89527 4.90227 4.91323 4.92597 Beta virt. eigenvalues -- 4.93379 4.97384 4.98543 4.99416 5.00407 Beta virt. eigenvalues -- 5.01554 5.04482 5.05659 5.07105 5.08711 Beta virt. eigenvalues -- 5.11057 5.11337 5.11601 5.15353 5.15801 Beta virt. eigenvalues -- 5.16598 5.18066 5.19145 5.20776 5.21635 Beta virt. eigenvalues -- 5.23893 5.25180 5.26641 5.28560 5.30104 Beta virt. eigenvalues -- 5.31788 5.32558 5.33291 5.35641 5.36263 Beta virt. eigenvalues -- 5.37586 5.39626 5.40964 5.42053 5.43400 Beta virt. eigenvalues -- 5.45282 5.45687 5.48275 5.49693 5.53206 Beta virt. eigenvalues -- 5.54420 5.55523 5.59280 5.62444 5.62629 Beta virt. eigenvalues -- 5.63731 5.65539 5.69652 5.72119 5.73942 Beta virt. eigenvalues -- 5.78443 5.82848 5.85221 5.85380 5.88327 Beta virt. eigenvalues -- 5.91398 5.91807 5.93583 5.95918 5.96909 Beta virt. eigenvalues -- 5.97796 5.99412 6.02128 6.04201 6.08432 Beta virt. eigenvalues -- 6.12801 6.14705 6.16934 6.20869 6.21737 Beta virt. eigenvalues -- 6.23619 6.23852 6.35014 6.38997 6.43490 Beta virt. eigenvalues -- 6.46869 6.48390 6.51661 6.58694 6.60442 Beta virt. eigenvalues -- 6.62906 6.64264 6.65758 6.66529 6.67772 Beta virt. eigenvalues -- 6.68638 6.68886 6.72815 6.78522 6.79146 Beta virt. eigenvalues -- 6.79918 6.81776 6.88547 6.98045 6.99653 Beta virt. eigenvalues -- 7.05975 7.06704 7.18156 7.18640 7.20913 Beta virt. eigenvalues -- 7.25142 7.26048 7.29250 7.35069 7.36109 Beta virt. eigenvalues -- 7.46175 7.55344 7.64827 7.77116 7.95649 Beta virt. eigenvalues -- 7.96456 8.28885 8.32591 13.18703 14.63212 Beta virt. eigenvalues -- 16.66323 17.38916 17.63069 17.79183 18.09128 Beta virt. eigenvalues -- 18.35517 19.55283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.407306 0.435840 -0.014618 0.006182 -0.056602 -0.043504 2 C 0.435840 6.633027 0.354181 0.515013 -0.564894 -0.056725 3 H -0.014618 0.354181 0.371758 0.002807 -0.049228 0.018818 4 H 0.006182 0.515013 0.002807 0.393251 -0.098643 0.004672 5 C -0.056602 -0.564894 -0.049228 -0.098643 6.082116 -0.027174 6 C -0.043504 -0.056725 0.018818 0.004672 -0.027174 6.016545 7 H -0.026174 -0.056473 0.005776 -0.003136 -0.193132 0.426823 8 H 0.001430 0.026496 0.007277 0.000365 -0.236135 0.394425 9 C 0.004748 -0.003847 -0.010685 0.003988 0.151450 -0.016747 10 H 0.003470 0.000637 -0.009604 0.000790 -0.056574 -0.076631 11 H -0.000100 -0.002348 -0.013207 0.000669 0.027291 -0.015225 12 C 0.001542 -0.023899 -0.004280 -0.001855 -0.023932 -0.002932 13 H 0.000505 -0.004002 -0.001004 -0.000305 0.004597 -0.046085 14 H 0.000169 0.001563 -0.000032 -0.000031 0.001665 0.051189 15 C 0.020824 0.017922 -0.029518 -0.024365 -0.204296 -0.074213 16 H -0.002235 -0.014577 0.005927 -0.004149 -0.014557 -0.016022 17 H 0.001728 0.014756 -0.003787 0.000113 -0.065068 -0.036875 18 H -0.001219 -0.035243 -0.004732 -0.006489 -0.056929 0.000805 19 O 0.029234 0.049510 0.004199 0.022903 -0.747938 0.135339 20 H -0.008960 -0.048618 -0.000643 -0.003717 0.059038 -0.015813 21 O 0.000038 -0.000111 0.000071 -0.000019 0.013833 -0.024865 22 O 0.000097 -0.000172 0.000111 -0.000066 -0.003938 -0.006310 7 8 9 10 11 12 1 H -0.026174 0.001430 0.004748 0.003470 -0.000100 0.001542 2 C -0.056473 0.026496 -0.003847 0.000637 -0.002348 -0.023899 3 H 0.005776 0.007277 -0.010685 -0.009604 -0.013207 -0.004280 4 H -0.003136 0.000365 0.003988 0.000790 0.000669 -0.001855 5 C -0.193132 -0.236135 0.151450 -0.056574 0.027291 -0.023932 6 C 0.426823 0.394425 -0.016747 -0.076631 -0.015225 -0.002932 7 H 0.591834 0.080681 -0.050871 -0.030733 -0.012014 -0.002834 8 H 0.080681 0.576143 -0.048481 -0.019248 -0.004146 -0.034221 9 C -0.050871 -0.048481 5.915802 0.401664 0.464605 -0.294862 10 H -0.030733 -0.019248 0.401664 0.656002 0.018837 -0.069204 11 H -0.012014 -0.004146 0.464605 0.018837 0.433137 -0.093379 12 C -0.002834 -0.034221 -0.294862 -0.069204 -0.093379 6.233157 13 H -0.051153 -0.024135 0.035765 0.074003 0.011870 0.308723 14 H 0.021643 0.009912 -0.131753 -0.124101 -0.019547 0.396074 15 C 0.001480 -0.040637 -0.019911 -0.011273 0.000317 0.007399 16 H 0.010398 0.013036 -0.016369 -0.000991 -0.004079 0.007269 17 H -0.002941 -0.022230 0.004279 -0.003912 0.001682 -0.002257 18 H -0.000646 -0.008608 0.003045 0.001000 0.000236 0.000784 19 O 0.040150 0.057977 -0.015018 0.003743 -0.001399 0.001301 20 H 0.013840 -0.025140 0.000157 0.001589 0.000418 0.002351 21 O -0.026208 -0.042084 -0.025492 0.002831 0.004993 0.053500 22 O 0.000638 0.006968 -0.010056 -0.005482 -0.003911 -0.126082 13 14 15 16 17 18 1 H 0.000505 0.000169 0.020824 -0.002235 0.001728 -0.001219 2 C -0.004002 0.001563 0.017922 -0.014577 0.014756 -0.035243 3 H -0.001004 -0.000032 -0.029518 0.005927 -0.003787 -0.004732 4 H -0.000305 -0.000031 -0.024365 -0.004149 0.000113 -0.006489 5 C 0.004597 0.001665 -0.204296 -0.014557 -0.065068 -0.056929 6 C -0.046085 0.051189 -0.074213 -0.016022 -0.036875 0.000805 7 H -0.051153 0.021643 0.001480 0.010398 -0.002941 -0.000646 8 H -0.024135 0.009912 -0.040637 0.013036 -0.022230 -0.008608 9 C 0.035765 -0.131753 -0.019911 -0.016369 0.004279 0.003045 10 H 0.074003 -0.124101 -0.011273 -0.000991 -0.003912 0.001000 11 H 0.011870 -0.019547 0.000317 -0.004079 0.001682 0.000236 12 C 0.308723 0.396074 0.007399 0.007269 -0.002257 0.000784 13 H 0.653872 -0.243133 0.000679 -0.001401 0.000742 0.000084 14 H -0.243133 0.713122 0.003018 0.001897 -0.000567 0.000143 15 C 0.000679 0.003018 6.470894 0.341063 0.434561 0.482792 16 H -0.001401 0.001897 0.341063 0.386166 -0.007091 -0.022311 17 H 0.000742 -0.000567 0.434561 -0.007091 0.384601 0.008733 18 H 0.000084 0.000143 0.482792 -0.022311 0.008733 0.414545 19 O -0.000994 0.000233 0.033512 -0.003072 0.008229 0.008823 20 H 0.000230 -0.000129 0.017568 -0.001903 0.007954 0.013406 21 O 0.015168 0.015850 -0.004512 -0.001120 -0.001586 0.000113 22 O 0.039383 0.038722 0.000382 0.000245 0.000336 -0.000012 19 20 21 22 1 H 0.029234 -0.008960 0.000038 0.000097 2 C 0.049510 -0.048618 -0.000111 -0.000172 3 H 0.004199 -0.000643 0.000071 0.000111 4 H 0.022903 -0.003717 -0.000019 -0.000066 5 C -0.747938 0.059038 0.013833 -0.003938 6 C 0.135339 -0.015813 -0.024865 -0.006310 7 H 0.040150 0.013840 -0.026208 0.000638 8 H 0.057977 -0.025140 -0.042084 0.006968 9 C -0.015018 0.000157 -0.025492 -0.010056 10 H 0.003743 0.001589 0.002831 -0.005482 11 H -0.001399 0.000418 0.004993 -0.003911 12 C 0.001301 0.002351 0.053500 -0.126082 13 H -0.000994 0.000230 0.015168 0.039383 14 H 0.000233 -0.000129 0.015850 0.038722 15 C 0.033512 0.017568 -0.004512 0.000382 16 H -0.003072 -0.001903 -0.001120 0.000245 17 H 0.008229 0.007954 -0.001586 0.000336 18 H 0.008823 0.013406 0.000113 -0.000012 19 O 9.155196 0.145021 -0.000375 0.000068 20 H 0.145021 0.698137 -0.000128 -0.000068 21 O -0.000375 -0.000128 8.427481 -0.293577 22 O 0.000068 -0.000068 -0.293577 8.761219 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004109 0.002723 -0.002130 0.001335 -0.002767 0.001865 2 C 0.002723 0.006163 -0.001230 0.001125 -0.000958 -0.000563 3 H -0.002130 -0.001230 0.002797 -0.001133 0.000104 -0.002707 4 H 0.001335 0.001125 -0.001133 0.000381 -0.001367 0.000463 5 C -0.002767 -0.000958 0.000104 -0.001367 0.014506 -0.006660 6 C 0.001865 -0.000563 -0.002707 0.000463 -0.006660 -0.003083 7 H 0.000633 0.001975 -0.000117 0.000137 0.002734 -0.004946 8 H -0.000287 -0.001378 0.000024 -0.000072 -0.002245 -0.004043 9 C -0.004016 -0.003752 0.003909 -0.001003 0.003186 0.006107 10 H -0.000404 -0.001725 0.000083 -0.000025 -0.001373 0.011242 11 H -0.001508 -0.003054 0.000693 -0.000220 0.001194 -0.002666 12 C -0.000374 -0.000460 0.000143 -0.000021 -0.003294 -0.003398 13 H 0.000111 -0.000031 -0.000153 0.000071 0.001160 0.004684 14 H -0.000059 0.000145 0.000133 -0.000029 -0.001095 -0.006870 15 C 0.001001 0.002215 -0.000841 0.000466 -0.002896 0.000846 16 H 0.000014 -0.000447 -0.000151 -0.000097 0.000595 -0.000473 17 H -0.000100 -0.000157 0.000002 -0.000027 0.001243 -0.000119 18 H 0.000007 0.000233 0.000377 0.000149 -0.000752 0.000437 19 O 0.000095 -0.000174 0.000107 0.000036 -0.001099 0.000707 20 H -0.000371 -0.001002 0.000084 -0.000148 0.000325 0.000032 21 O 0.000086 0.000438 0.000053 0.000028 0.000559 0.010990 22 O -0.000001 -0.000074 -0.000013 -0.000001 -0.000049 -0.002500 7 8 9 10 11 12 1 H 0.000633 -0.000287 -0.004016 -0.000404 -0.001508 -0.000374 2 C 0.001975 -0.001378 -0.003752 -0.001725 -0.003054 -0.000460 3 H -0.000117 0.000024 0.003909 0.000083 0.000693 0.000143 4 H 0.000137 -0.000072 -0.001003 -0.000025 -0.000220 -0.000021 5 C 0.002734 -0.002245 0.003186 -0.001373 0.001194 -0.003294 6 C -0.004946 -0.004043 0.006107 0.011242 -0.002666 -0.003398 7 H -0.006103 -0.001501 0.006459 0.001115 0.002194 -0.000303 8 H -0.001501 0.012155 -0.001196 0.001518 0.003080 0.001127 9 C 0.006459 -0.001196 0.032863 -0.010232 -0.005742 -0.017801 10 H 0.001115 0.001518 -0.010232 0.005452 0.001820 -0.010471 11 H 0.002194 0.003080 -0.005742 0.001820 0.020450 -0.013800 12 C -0.000303 0.001127 -0.017801 -0.010471 -0.013800 0.004270 13 H 0.001325 0.002049 -0.002169 -0.000013 0.003629 -0.009927 14 H -0.002158 -0.001679 -0.008311 0.001777 -0.007449 0.033056 15 C -0.001680 -0.003284 0.000233 0.001275 -0.001056 0.000800 16 H -0.000387 0.000214 0.000220 0.001326 0.000643 -0.000126 17 H -0.000180 -0.000038 0.000196 0.000215 0.000248 -0.000203 18 H 0.000098 0.000148 -0.000723 -0.000577 -0.000261 0.000072 19 O 0.000073 -0.000145 0.000008 -0.000019 -0.000166 0.000003 20 H -0.000102 0.000963 0.000370 0.000072 0.000109 0.000151 21 O 0.000169 -0.006654 0.012021 -0.001548 0.000976 0.001922 22 O 0.001038 0.002120 -0.001765 -0.000312 -0.000421 -0.002761 13 14 15 16 17 18 1 H 0.000111 -0.000059 0.001001 0.000014 -0.000100 0.000007 2 C -0.000031 0.000145 0.002215 -0.000447 -0.000157 0.000233 3 H -0.000153 0.000133 -0.000841 -0.000151 0.000002 0.000377 4 H 0.000071 -0.000029 0.000466 -0.000097 -0.000027 0.000149 5 C 0.001160 -0.001095 -0.002896 0.000595 0.001243 -0.000752 6 C 0.004684 -0.006870 0.000846 -0.000473 -0.000119 0.000437 7 H 0.001325 -0.002158 -0.001680 -0.000387 -0.000180 0.000098 8 H 0.002049 -0.001679 -0.003284 0.000214 -0.000038 0.000148 9 C -0.002169 -0.008311 0.000233 0.000220 0.000196 -0.000723 10 H -0.000013 0.001777 0.001275 0.001326 0.000215 -0.000577 11 H 0.003629 -0.007449 -0.001056 0.000643 0.000248 -0.000261 12 C -0.009927 0.033056 0.000800 -0.000126 -0.000203 0.000072 13 H 0.015603 -0.002947 0.000573 0.000214 -0.000028 -0.000014 14 H -0.002947 0.017237 -0.000402 -0.000281 -0.000016 0.000015 15 C 0.000573 -0.000402 0.004301 -0.002000 -0.000419 0.000360 16 H 0.000214 -0.000281 -0.002000 0.000776 -0.000273 0.000029 17 H -0.000028 -0.000016 -0.000419 -0.000273 -0.000483 0.000052 18 H -0.000014 0.000015 0.000360 0.000029 0.000052 0.000449 19 O 0.000005 0.000003 0.000252 0.000067 -0.000066 0.000097 20 H -0.000034 0.000024 -0.000912 0.000107 0.000164 -0.000208 21 O -0.010664 -0.020282 0.000668 -0.000114 0.000121 0.000007 22 O 0.004781 0.009706 0.000024 0.000060 -0.000018 -0.000001 19 20 21 22 1 H 0.000095 -0.000371 0.000086 -0.000001 2 C -0.000174 -0.001002 0.000438 -0.000074 3 H 0.000107 0.000084 0.000053 -0.000013 4 H 0.000036 -0.000148 0.000028 -0.000001 5 C -0.001099 0.000325 0.000559 -0.000049 6 C 0.000707 0.000032 0.010990 -0.002500 7 H 0.000073 -0.000102 0.000169 0.001038 8 H -0.000145 0.000963 -0.006654 0.002120 9 C 0.000008 0.000370 0.012021 -0.001765 10 H -0.000019 0.000072 -0.001548 -0.000312 11 H -0.000166 0.000109 0.000976 -0.000421 12 C 0.000003 0.000151 0.001922 -0.002761 13 H 0.000005 -0.000034 -0.010664 0.004781 14 H 0.000003 0.000024 -0.020282 0.009706 15 C 0.000252 -0.000912 0.000668 0.000024 16 H 0.000067 0.000107 -0.000114 0.000060 17 H -0.000066 0.000164 0.000121 -0.000018 18 H 0.000097 -0.000208 0.000007 -0.000001 19 O 0.000273 -0.000218 0.000090 -0.000002 20 H -0.000218 0.000868 -0.000181 0.000006 21 O 0.000090 -0.000181 0.453270 -0.157943 22 O -0.000002 0.000006 -0.157943 0.858648 Mulliken charges and spin densities: 1 2 1 H 0.240299 -0.000040 2 C -1.238036 0.000013 3 H 0.370412 0.000034 4 H 0.192022 0.000048 5 C 2.059053 0.001050 6 C -0.589493 -0.000654 7 H 0.263054 0.000471 8 H 0.330357 0.000875 9 C -0.341411 0.008863 10 H 0.243187 -0.000805 11 H 0.205298 -0.001307 12 C -0.332364 -0.021395 13 H 0.226593 0.008226 14 H 0.264093 0.010518 15 C -1.423686 -0.000479 16 H 0.343876 -0.000086 17 H 0.278599 0.000113 18 H 0.201678 -0.000007 19 O -0.926643 -0.000071 20 H 0.145409 0.000098 21 O -0.113799 0.284012 22 O -0.398496 0.710521 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.435303 0.000056 5 C 2.059053 0.001050 6 C 0.003917 0.000692 9 C 0.107074 0.006751 12 C 0.158322 -0.002652 15 C -0.599534 -0.000458 19 O -0.781234 0.000027 21 O -0.113799 0.284012 22 O -0.398496 0.710521 APT charges: 1 1 H -0.006321 2 C -0.006085 3 H 0.000848 4 H -0.003342 5 C 0.533969 6 C 0.009725 7 H -0.026802 8 H -0.025075 9 C 0.043155 10 H -0.007605 11 H -0.008187 12 C 0.424223 13 H -0.016650 14 H -0.032738 15 C -0.028306 16 H -0.001145 17 H -0.017085 18 H -0.005530 19 O -0.644345 20 H 0.237624 21 O -0.329252 22 O -0.091076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.014900 5 C 0.533969 6 C -0.042152 9 C 0.027363 12 C 0.374835 15 C -0.052066 19 O -0.406720 21 O -0.329252 22 O -0.091076 Electronic spatial extent (au): = 1812.0987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1400 Y= 1.6687 Z= 0.9442 Tot= 2.2306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2941 YY= -52.3040 ZZ= -56.7444 XY= 4.7129 XZ= -3.1066 YZ= 0.0754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8466 YY= 8.1435 ZZ= 3.7031 XY= 4.7129 XZ= -3.1066 YZ= 0.0754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.7430 YYY= -14.5357 ZZZ= -2.1411 XYY= 0.5026 XXY= 18.5988 XXZ= 11.8838 XZZ= 11.2737 YZZ= -0.1354 YYZ= -3.5026 XYZ= 2.7712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1947.8514 YYYY= -288.0271 ZZZZ= -244.3883 XXXY= 30.6389 XXXZ= -9.6584 YYYX= 23.6973 YYYZ= 13.7188 ZZZX= 2.9152 ZZZY= 2.2718 XXYY= -338.4107 XXZZ= -334.4272 YYZZ= -89.8776 XXYZ= -1.7985 YYXZ= 7.8577 ZZXY= -2.8956 N-N= 4.822611613332D+02 E-N=-2.044476176243D+03 KE= 4.593165054754D+02 Exact polarizability: 106.120 -3.071 84.619 -2.632 -0.181 79.724 Approx polarizability: 98.922 -3.072 92.590 -2.157 0.731 89.041 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00157 -0.00056 -0.00052 2 C(13) 0.00003 0.03130 0.01117 0.01044 3 H(1) 0.00000 -0.02004 -0.00715 -0.00668 4 H(1) 0.00001 0.02246 0.00801 0.00749 5 C(13) 0.00001 0.00660 0.00236 0.00220 6 C(13) -0.00010 -0.10994 -0.03923 -0.03667 7 H(1) 0.00004 0.18770 0.06698 0.06261 8 H(1) 0.00020 0.89785 0.32037 0.29949 9 C(13) -0.00094 -1.05212 -0.37542 -0.35095 10 H(1) -0.00012 -0.51491 -0.18373 -0.17176 11 H(1) -0.00039 -1.74511 -0.62270 -0.58211 12 C(13) -0.01078 -12.11969 -4.32461 -4.04269 13 H(1) 0.00461 20.60750 7.35327 6.87392 14 H(1) 0.00552 24.66713 8.80184 8.22807 15 C(13) 0.00000 0.00422 0.00151 0.00141 16 H(1) 0.00000 -0.00018 -0.00006 -0.00006 17 H(1) 0.00000 -0.00514 -0.00183 -0.00171 18 H(1) 0.00000 -0.00767 -0.00274 -0.00256 19 O(17) -0.00001 0.00354 0.00126 0.00118 20 H(1) 0.00000 0.00042 0.00015 0.00014 21 O(17) 0.03912 -23.71140 -8.46082 -7.90927 22 O(17) 0.03948 -23.92979 -8.53874 -7.98212 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000950 -0.000397 -0.000553 2 Atom 0.001152 -0.000444 -0.000708 3 Atom 0.000981 -0.000301 -0.000680 4 Atom 0.000777 -0.000351 -0.000426 5 Atom 0.002403 -0.001213 -0.001190 6 Atom 0.005658 -0.002352 -0.003307 7 Atom 0.003403 -0.002264 -0.001138 8 Atom 0.008489 -0.003991 -0.004498 9 Atom 0.004449 -0.000850 -0.003599 10 Atom 0.004658 -0.002421 -0.002237 11 Atom 0.001833 0.000419 -0.002252 12 Atom 0.001082 0.010491 -0.011573 13 Atom -0.001330 0.004128 -0.002798 14 Atom -0.005930 0.015192 -0.009262 15 Atom 0.001658 -0.000945 -0.000713 16 Atom 0.001473 -0.000971 -0.000502 17 Atom 0.001733 -0.000951 -0.000782 18 Atom 0.000961 -0.000533 -0.000428 19 Atom 0.001326 -0.000703 -0.000623 20 Atom 0.001458 -0.000685 -0.000773 21 Atom -0.545685 -0.404603 0.950288 22 Atom -0.987033 -0.784219 1.771252 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000617 0.000351 -0.000148 2 Atom -0.000671 0.000060 -0.000038 3 Atom -0.000815 -0.000141 0.000071 4 Atom -0.000294 0.000007 -0.000003 5 Atom -0.000328 0.000015 0.000010 6 Atom -0.002251 0.001509 -0.000931 7 Atom -0.001237 0.002515 -0.000626 8 Atom 0.002425 0.001653 0.000447 9 Atom -0.006123 -0.000742 0.000541 10 Atom -0.004187 -0.004287 0.002220 11 Atom -0.003525 -0.000165 0.000270 12 Atom -0.013471 0.000669 -0.004960 13 Atom -0.009671 0.006360 -0.010406 14 Atom -0.007349 -0.001793 0.002729 15 Atom 0.000057 -0.000707 0.000002 16 Atom -0.000301 -0.001083 0.000147 17 Atom 0.000687 -0.000932 -0.000222 18 Atom 0.000056 -0.000385 -0.000012 19 Atom 0.000161 0.000332 0.000005 20 Atom 0.000607 0.000366 0.000107 21 Atom 0.310269 0.738756 0.810528 22 Atom 0.626054 1.339109 1.516189 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.344 -0.123 -0.115 0.1572 0.7632 0.6267 1 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 -0.3790 -0.5394 0.7519 Bcc 0.0013 0.678 0.242 0.226 0.9119 -0.3557 0.2045 Baa -0.0007 -0.096 -0.034 -0.032 0.1334 0.4499 0.8830 2 C(13) Bbb -0.0007 -0.091 -0.033 -0.030 0.3173 0.8247 -0.4681 Bcc 0.0014 0.188 0.067 0.063 0.9389 -0.3426 0.0328 Baa -0.0007 -0.372 -0.133 -0.124 0.3820 0.8500 -0.3628 3 H(1) Bbb -0.0007 -0.369 -0.132 -0.123 0.2228 0.2963 0.9288 Bcc 0.0014 0.741 0.264 0.247 0.8969 -0.4356 -0.0762 Baa -0.0004 -0.228 -0.081 -0.076 0.0603 0.2699 0.9610 4 H(1) Bbb -0.0004 -0.225 -0.080 -0.075 0.2302 0.9330 -0.2765 Bcc 0.0008 0.453 0.162 0.151 0.9713 -0.2379 0.0059 Baa -0.0012 -0.167 -0.060 -0.056 0.0886 0.9760 -0.1988 5 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.0140 0.1984 0.9800 Bcc 0.0024 0.326 0.116 0.109 0.9960 -0.0896 0.0039 Baa -0.0039 -0.520 -0.186 -0.174 -0.0189 0.5001 0.8657 6 C(13) Bbb -0.0027 -0.357 -0.128 -0.119 0.3089 0.8265 -0.4707 Bcc 0.0065 0.878 0.313 0.293 0.9509 -0.2585 0.1702 Baa -0.0026 -1.362 -0.486 -0.454 0.0794 0.9560 0.2824 7 H(1) Bbb -0.0022 -1.195 -0.427 -0.399 -0.4371 -0.2213 0.8718 Bcc 0.0048 2.557 0.912 0.853 0.8959 -0.1926 0.4003 Baa -0.0048 -2.543 -0.907 -0.848 -0.0412 -0.3990 0.9160 8 H(1) Bbb -0.0044 -2.342 -0.836 -0.781 -0.2181 0.8983 0.3815 Bcc 0.0092 4.886 1.743 1.630 0.9751 0.1840 0.1240 Baa -0.0049 -0.654 -0.233 -0.218 0.5466 0.8366 -0.0367 9 C(13) Bbb -0.0037 -0.492 -0.176 -0.164 0.0831 -0.0106 0.9965 Bcc 0.0085 1.146 0.409 0.382 0.8333 -0.5477 -0.0754 Baa -0.0046 -2.430 -0.867 -0.810 0.0467 0.7630 -0.6447 10 H(1) Bbb -0.0042 -2.225 -0.794 -0.742 0.5595 0.5146 0.6497 Bcc 0.0087 4.655 1.661 1.553 0.8275 -0.3911 -0.4029 Baa -0.0025 -1.341 -0.479 -0.447 0.5721 0.7235 -0.3863 11 H(1) Bbb -0.0022 -1.185 -0.423 -0.395 0.2757 0.2740 0.9214 Bcc 0.0047 2.526 0.901 0.843 0.7724 -0.6337 -0.0427 Baa -0.0133 -1.783 -0.636 -0.595 0.2839 0.3473 0.8937 12 C(13) Bbb -0.0074 -0.990 -0.353 -0.330 0.7750 0.4657 -0.4272 Bcc 0.0207 2.773 0.990 0.925 -0.5645 0.8140 -0.1369 Baa -0.0104 -5.541 -1.977 -1.848 0.1642 0.6447 0.7466 13 H(1) Bbb -0.0080 -4.281 -1.528 -1.428 0.8470 0.2958 -0.4417 Bcc 0.0184 9.822 3.505 3.276 -0.5056 0.7049 -0.4975 Baa -0.0101 -5.367 -1.915 -1.790 0.4484 0.0340 0.8932 14 H(1) Bbb -0.0078 -4.164 -1.486 -1.389 0.8416 0.3205 -0.4347 Bcc 0.0179 9.530 3.401 3.179 -0.3011 0.9466 0.1151 Baa -0.0010 -0.128 -0.046 -0.043 -0.1141 0.9313 -0.3458 15 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 0.2404 0.3636 0.9000 Bcc 0.0019 0.249 0.089 0.083 0.9639 0.0195 -0.2654 Baa -0.0010 -0.541 -0.193 -0.180 -0.0532 0.9240 -0.3788 16 H(1) Bbb -0.0010 -0.520 -0.186 -0.174 0.4138 0.3656 0.8337 Bcc 0.0020 1.062 0.379 0.354 0.9088 -0.1124 -0.4018 Baa -0.0011 -0.596 -0.213 -0.199 -0.2566 0.9636 -0.0745 17 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 0.2776 0.1473 0.9493 Bcc 0.0022 1.177 0.420 0.393 0.9258 0.2230 -0.3053 Baa -0.0005 -0.286 -0.102 -0.095 -0.0993 0.9643 -0.2455 18 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 0.2325 0.2624 0.9365 Bcc 0.0011 0.567 0.202 0.189 0.9675 0.0359 -0.2502 Baa -0.0007 0.052 0.019 0.017 -0.1366 0.9042 0.4046 19 O(17) Bbb -0.0007 0.048 0.017 0.016 -0.1161 -0.4202 0.9000 Bcc 0.0014 -0.101 -0.036 -0.034 0.9838 0.0760 0.1624 Baa -0.0008 -0.453 -0.162 -0.151 -0.1479 0.8589 -0.4903 20 H(1) Bbb -0.0008 -0.441 -0.157 -0.147 -0.2559 0.4457 0.8578 Bcc 0.0017 0.895 0.319 0.298 0.9553 0.2523 0.1539 Baa -0.8537 61.775 22.043 20.606 0.8640 0.2202 -0.4527 21 O(17) Bbb -0.7709 55.781 19.904 18.607 -0.3655 0.8927 -0.2635 Bcc 1.6246 -117.556 -41.947 -39.212 0.3462 0.3932 0.8518 Baa -1.5324 110.880 39.565 36.986 0.9362 -0.2054 -0.2852 22 O(17) Bbb -1.4891 107.749 38.447 35.941 0.0618 0.8951 -0.4416 Bcc 3.0214 -218.629 -78.012 -72.927 0.3460 0.3958 0.8507 --------------------------------------------------------------------------------- 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 --- -8.2388 -3.9029 -0.0011 -0.0009 0.0005 3.1698 Low frequencies --- 31.7042 56.0943 83.5296 Diagonal vibrational polarizability: 37.7264516 18.8378997 119.3359715 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 -- 31.4823 56.0926 83.4989 Red. masses -- 3.6197 8.7274 2.9937 Frc consts -- 0.0021 0.0162 0.0123 IR Inten -- 3.7381 2.2307 1.2974 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.10 -0.20 0.08 0.08 0.04 -0.32 -0.13 -0.09 2 6 0.02 0.00 -0.17 0.05 0.07 0.04 -0.12 -0.04 -0.03 3 1 -0.01 0.06 -0.22 0.10 0.03 0.05 -0.06 0.05 -0.17 4 1 0.01 0.04 -0.23 0.04 0.16 0.03 -0.09 -0.10 0.16 5 6 -0.01 0.01 0.00 -0.07 0.01 0.02 0.02 0.03 -0.02 6 6 0.02 -0.04 0.11 -0.07 -0.12 -0.01 -0.01 0.15 -0.09 7 1 0.11 -0.03 0.12 -0.07 -0.12 -0.01 -0.05 0.32 -0.05 8 1 -0.03 -0.06 0.12 -0.16 -0.16 -0.02 0.02 0.15 -0.26 9 6 0.00 -0.10 0.20 0.01 -0.19 -0.02 0.01 0.03 0.04 10 1 0.04 -0.24 0.18 0.10 -0.27 -0.03 -0.01 -0.10 0.01 11 1 -0.04 -0.10 0.34 -0.01 -0.18 0.08 0.06 0.06 0.17 12 6 -0.01 0.01 0.15 -0.03 -0.12 -0.13 0.02 0.01 0.07 13 1 -0.05 0.20 0.17 -0.12 -0.02 -0.13 0.06 0.20 0.09 14 1 -0.02 -0.06 0.26 -0.02 -0.13 -0.12 0.07 -0.14 0.23 15 6 -0.14 0.13 0.02 -0.09 0.02 0.02 0.13 0.06 0.01 16 1 -0.21 0.21 0.00 0.00 -0.03 0.01 -0.03 0.19 -0.02 17 1 -0.14 0.15 0.15 -0.20 -0.03 0.00 0.35 0.17 0.06 18 1 -0.16 0.14 -0.07 -0.10 0.14 0.04 0.16 -0.16 0.01 19 8 0.05 -0.05 0.01 -0.18 0.08 0.02 0.06 -0.07 0.04 20 1 0.03 -0.05 0.11 -0.26 0.04 0.01 0.14 -0.03 0.07 21 8 0.04 -0.03 -0.10 0.06 -0.12 -0.28 -0.11 -0.11 -0.16 22 8 0.02 0.07 -0.19 0.32 0.31 0.32 -0.01 -0.03 0.11 4 5 6 A A A Frequencies -- 130.1773 192.7218 237.2814 Red. masses -- 3.0480 3.0050 1.1222 Frc consts -- 0.0304 0.0658 0.0372 IR Inten -- 0.7179 0.3577 14.5039 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.09 0.08 0.19 0.02 -0.03 -0.35 -0.24 -0.12 2 6 0.10 -0.01 0.01 0.17 0.03 -0.02 0.03 0.00 0.01 3 1 -0.04 -0.08 0.17 0.24 0.00 -0.03 0.38 0.12 -0.31 4 1 0.06 -0.02 -0.23 0.16 0.13 -0.01 0.09 0.15 0.47 5 6 0.05 -0.03 0.04 0.05 -0.03 -0.04 0.00 -0.01 0.01 6 6 0.07 -0.06 0.13 0.03 -0.11 -0.12 0.01 -0.02 0.04 7 1 0.11 -0.26 0.08 0.03 -0.13 -0.13 0.03 -0.09 0.02 8 1 0.10 -0.02 0.35 0.03 -0.11 -0.09 0.01 -0.02 0.10 9 6 -0.01 0.14 -0.03 -0.08 -0.06 -0.07 0.00 0.03 -0.01 10 1 -0.03 0.35 0.01 -0.22 -0.03 -0.07 -0.01 0.10 0.01 11 1 -0.03 0.10 -0.25 -0.13 -0.08 -0.14 0.02 0.02 -0.09 12 6 0.00 0.07 -0.01 -0.02 0.07 0.17 0.01 0.01 0.00 13 1 0.00 0.20 0.00 0.18 0.29 0.21 0.01 0.02 0.00 14 1 0.07 -0.06 0.09 -0.14 -0.02 0.44 0.01 0.00 0.00 15 6 -0.07 -0.05 0.02 0.15 0.02 -0.01 -0.04 -0.04 -0.01 16 1 0.05 -0.15 0.05 0.22 0.02 -0.05 -0.22 0.03 0.02 17 1 -0.24 -0.14 -0.02 0.14 0.01 -0.02 0.11 0.04 0.04 18 1 -0.09 0.13 0.00 0.17 0.05 0.08 -0.04 -0.20 -0.11 19 8 0.10 0.00 -0.02 -0.14 0.00 0.07 0.01 0.02 -0.03 20 1 0.12 0.00 -0.05 -0.23 -0.04 0.07 -0.27 -0.07 0.24 21 8 -0.16 -0.04 -0.19 -0.06 0.01 0.00 -0.01 0.00 -0.01 22 8 -0.07 -0.02 0.07 -0.06 0.05 -0.02 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 253.2319 266.8211 289.9757 Red. masses -- 1.8331 1.2255 1.0335 Frc consts -- 0.0693 0.0514 0.0512 IR Inten -- 2.8380 8.1502 74.0446 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.04 0.01 -0.08 -0.10 -0.08 -0.22 -0.16 -0.09 2 6 0.11 0.03 -0.01 0.02 0.00 -0.03 0.00 0.00 -0.01 3 1 0.10 -0.01 0.03 0.12 0.05 -0.14 0.18 0.07 -0.20 4 1 0.10 0.08 -0.07 0.04 0.04 0.09 0.04 0.06 0.25 5 6 0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 6 6 0.02 -0.03 0.01 0.01 0.03 0.00 0.00 -0.02 0.01 7 1 0.04 0.05 0.03 0.01 0.12 0.02 0.02 -0.04 0.01 8 1 0.02 -0.03 -0.05 0.02 0.03 -0.09 0.00 -0.02 0.05 9 6 -0.02 -0.08 0.08 0.01 -0.03 0.07 -0.01 -0.01 0.00 10 1 0.13 -0.26 0.05 0.12 -0.17 0.04 -0.01 0.00 0.00 11 1 -0.11 -0.08 0.28 -0.03 -0.02 0.24 -0.01 -0.01 -0.01 12 6 -0.09 0.00 -0.11 -0.03 0.02 -0.05 -0.01 0.00 0.00 13 1 -0.25 -0.14 -0.14 -0.11 -0.04 -0.06 -0.01 0.00 0.00 14 1 -0.03 0.07 -0.29 0.01 0.04 -0.13 -0.02 0.00 0.00 15 6 0.06 0.01 0.01 0.03 -0.01 -0.02 0.01 0.01 0.01 16 1 -0.26 0.20 0.01 0.44 -0.25 -0.03 0.14 -0.05 0.00 17 1 0.38 0.18 0.12 -0.33 -0.22 -0.17 -0.12 -0.06 -0.02 18 1 0.07 -0.34 -0.11 0.03 0.39 0.16 0.01 0.15 0.07 19 8 0.03 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.01 20 1 0.13 0.05 -0.14 -0.23 -0.09 0.28 0.54 0.19 -0.61 21 8 -0.08 0.05 0.00 -0.03 0.03 0.00 -0.01 0.00 0.00 22 8 -0.07 0.00 0.04 -0.03 -0.01 0.02 -0.01 0.01 0.00 10 11 12 A A A Frequencies -- 343.7869 354.6119 359.6688 Red. masses -- 3.0251 2.9595 2.5337 Frc consts -- 0.2107 0.2193 0.1931 IR Inten -- 7.2275 1.7024 4.1961 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.02 0.05 0.07 0.16 0.16 -0.29 0.13 0.19 2 6 0.06 -0.01 0.04 0.12 0.04 0.12 -0.10 -0.05 0.15 3 1 0.13 -0.06 0.06 0.30 -0.10 0.17 -0.12 -0.10 0.22 4 1 0.06 0.07 0.07 0.13 0.18 0.24 -0.06 -0.23 0.28 5 6 0.00 -0.04 0.02 0.03 -0.02 -0.01 0.03 -0.01 -0.05 6 6 0.00 0.03 -0.10 -0.04 0.07 -0.12 0.04 -0.13 -0.01 7 1 -0.13 0.19 -0.07 -0.17 0.24 -0.08 0.11 -0.25 -0.03 8 1 0.04 0.02 -0.30 0.03 0.08 -0.32 -0.04 -0.15 0.12 9 6 0.06 -0.05 -0.04 -0.06 0.00 -0.06 0.00 -0.10 -0.03 10 1 0.15 -0.29 -0.08 -0.17 0.02 -0.06 0.04 -0.15 -0.04 11 1 -0.04 -0.05 0.23 0.04 0.03 -0.11 -0.12 -0.13 0.02 12 6 0.10 0.17 -0.02 -0.07 -0.11 0.02 0.00 0.05 0.00 13 1 0.19 0.31 0.00 -0.04 -0.16 0.02 0.05 0.12 0.01 14 1 0.00 0.15 0.14 -0.06 -0.10 -0.01 -0.07 0.05 0.08 15 6 -0.18 -0.02 0.01 -0.11 0.07 0.01 0.02 0.17 0.01 16 1 -0.32 0.00 0.08 -0.10 0.06 0.01 0.10 0.29 -0.15 17 1 -0.23 -0.02 0.11 -0.27 0.00 0.12 -0.05 0.16 0.21 18 1 -0.23 -0.01 -0.22 -0.15 0.24 -0.11 0.02 0.33 0.09 19 8 -0.05 -0.07 0.08 0.15 -0.11 0.00 0.08 0.03 -0.13 20 1 0.13 -0.01 -0.10 0.19 -0.08 0.16 -0.11 -0.03 0.04 21 8 0.02 0.13 -0.06 -0.02 -0.08 0.05 -0.02 0.05 -0.02 22 8 0.02 -0.15 0.06 -0.03 0.11 -0.04 -0.02 -0.03 0.02 13 14 15 A A A Frequencies -- 462.2440 471.6363 493.2788 Red. masses -- 3.1030 2.5506 3.0894 Frc consts -- 0.3906 0.3343 0.4429 IR Inten -- 3.9738 9.9215 9.4883 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.14 -0.14 -0.14 0.35 0.09 -0.24 0.00 0.02 2 6 -0.07 0.07 -0.07 -0.05 0.17 0.04 -0.05 -0.07 0.02 3 1 -0.22 0.27 -0.20 0.06 0.03 0.13 -0.25 0.02 0.03 4 1 -0.07 -0.05 -0.16 -0.04 0.22 0.16 -0.01 -0.42 0.07 5 6 0.04 0.12 0.12 -0.05 0.11 -0.09 0.16 0.04 -0.04 6 6 -0.05 -0.07 -0.06 -0.01 -0.05 0.05 0.18 -0.03 -0.06 7 1 -0.18 -0.12 -0.08 0.20 -0.28 0.00 0.25 -0.04 -0.06 8 1 -0.17 -0.13 -0.08 -0.14 -0.07 0.33 0.17 -0.03 0.00 9 6 -0.03 -0.15 -0.13 -0.01 -0.03 0.02 0.10 0.00 0.01 10 1 -0.05 -0.22 -0.14 0.01 -0.02 0.02 0.09 -0.07 0.00 11 1 -0.10 -0.17 -0.06 -0.03 -0.04 0.02 0.05 -0.02 0.04 12 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.04 -0.05 -0.01 13 1 0.15 0.11 0.03 -0.03 0.03 0.00 0.00 -0.16 -0.03 14 1 -0.15 0.01 0.17 -0.03 0.03 0.00 0.14 -0.07 -0.11 15 6 -0.02 -0.09 0.07 0.03 -0.01 -0.17 -0.07 0.01 -0.11 16 1 -0.06 -0.28 0.27 0.04 -0.14 -0.05 -0.24 -0.08 0.08 17 1 -0.03 -0.13 -0.14 0.09 -0.01 -0.39 -0.19 -0.05 -0.07 18 1 -0.03 -0.16 -0.02 0.05 -0.13 -0.15 -0.14 0.05 -0.46 19 8 0.20 0.12 0.06 0.03 -0.15 0.10 -0.08 0.06 0.15 20 1 0.15 0.11 0.20 0.29 -0.03 0.21 -0.06 0.06 0.00 21 8 -0.02 0.02 0.01 0.01 0.02 -0.01 -0.08 -0.04 0.04 22 8 -0.03 0.01 0.00 0.01 -0.03 0.01 -0.09 0.11 -0.02 16 17 18 A A A Frequencies -- 576.6471 752.5241 775.5905 Red. masses -- 3.3324 1.4303 2.7659 Frc consts -- 0.6529 0.4772 0.9803 IR Inten -- 9.3789 0.9138 0.9763 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.06 0.01 0.06 -0.10 0.01 -0.12 0.22 -0.02 2 6 -0.02 0.05 -0.01 0.04 -0.07 0.01 -0.07 0.16 -0.03 3 1 0.11 -0.04 0.02 0.05 -0.08 0.00 -0.09 0.17 -0.02 4 1 -0.05 0.27 -0.04 0.04 -0.06 0.00 -0.07 0.15 0.00 5 6 -0.13 -0.02 0.01 0.01 0.00 0.00 0.02 0.00 -0.03 6 6 -0.03 0.00 0.04 -0.06 0.07 0.00 0.16 -0.02 -0.14 7 1 -0.08 -0.08 0.02 0.00 -0.37 -0.10 0.29 -0.25 -0.19 8 1 -0.11 -0.03 0.07 -0.01 0.13 0.45 0.25 0.05 0.18 9 6 0.22 -0.05 -0.07 -0.06 0.07 -0.06 -0.04 0.08 0.01 10 1 0.41 -0.21 -0.09 0.12 -0.44 -0.15 -0.09 -0.25 -0.06 11 1 0.21 -0.02 0.18 -0.05 0.14 0.50 -0.11 0.08 0.27 12 6 0.20 -0.02 -0.03 -0.02 0.01 -0.03 -0.03 0.03 0.01 13 1 0.45 0.00 0.00 0.19 0.05 0.00 -0.14 -0.10 -0.01 14 1 0.18 -0.11 0.14 -0.08 -0.05 0.13 0.12 0.01 -0.14 15 6 0.00 -0.02 0.05 0.01 0.01 -0.03 -0.02 -0.08 0.21 16 1 0.09 0.05 -0.07 -0.02 0.01 -0.02 -0.06 -0.10 0.27 17 1 0.12 0.03 0.02 -0.01 0.01 -0.02 -0.08 -0.10 0.27 18 1 0.05 -0.10 0.27 0.00 0.03 -0.08 -0.04 -0.04 0.15 19 8 -0.02 -0.07 -0.08 0.01 0.03 0.02 -0.04 -0.07 -0.07 20 1 0.02 -0.05 -0.03 -0.01 0.02 0.01 -0.04 -0.07 -0.04 21 8 -0.11 -0.02 0.06 0.02 -0.05 0.03 0.01 -0.05 0.01 22 8 -0.14 0.14 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 894.3696 909.2548 945.1345 Red. masses -- 1.8532 2.1733 1.5071 Frc consts -- 0.8734 1.0586 0.7932 IR Inten -- 4.6106 5.0054 0.6748 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.05 -0.03 0.08 -0.10 0.00 -0.19 0.36 0.04 2 6 -0.01 0.09 0.00 -0.02 -0.02 0.02 0.05 -0.08 -0.08 3 1 -0.17 0.21 -0.04 0.05 -0.02 -0.02 0.14 -0.39 0.19 4 1 0.01 -0.08 0.01 -0.04 0.13 -0.03 0.11 -0.19 0.22 5 6 0.04 -0.03 0.03 -0.08 -0.04 0.02 -0.03 0.06 -0.07 6 6 0.04 -0.05 0.11 -0.02 -0.12 -0.08 0.00 -0.01 0.01 7 1 -0.14 0.35 0.20 -0.20 -0.05 -0.07 0.05 0.10 0.04 8 1 0.21 -0.02 -0.33 -0.02 -0.13 -0.19 -0.04 -0.03 -0.09 9 6 -0.05 0.04 -0.04 -0.03 0.08 0.04 -0.01 0.00 0.00 10 1 0.33 0.03 -0.02 -0.09 -0.05 0.01 0.07 0.05 0.02 11 1 -0.32 -0.05 0.08 -0.33 -0.02 0.11 -0.10 -0.03 -0.02 12 6 -0.06 0.08 -0.10 0.10 0.15 0.04 -0.01 0.04 -0.03 13 1 0.35 0.16 -0.04 -0.19 -0.24 -0.03 0.07 0.03 -0.02 14 1 -0.19 -0.05 0.24 0.50 0.10 -0.38 -0.01 0.00 0.03 15 6 0.00 -0.01 -0.04 -0.03 0.00 -0.07 -0.05 0.05 0.09 16 1 0.03 0.07 -0.12 0.09 0.10 -0.24 0.05 -0.24 0.32 17 1 0.03 0.02 0.03 0.09 0.07 -0.08 0.10 0.05 -0.37 18 1 0.01 0.02 0.00 0.02 -0.03 0.17 0.01 -0.26 0.22 19 8 -0.02 -0.03 -0.01 0.06 0.06 0.05 0.00 0.02 0.00 20 1 -0.03 -0.04 -0.05 0.07 0.07 0.06 0.02 0.03 0.04 21 8 0.02 -0.11 0.06 0.00 -0.10 0.02 0.00 -0.04 0.02 22 8 0.02 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 949.5693 1003.9737 1007.6652 Red. masses -- 2.1452 1.4829 2.1082 Frc consts -- 1.1397 0.8806 1.2612 IR Inten -- 19.6415 7.8695 19.1667 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.10 0.04 -0.11 -0.12 -0.04 -0.38 0.49 -0.01 2 6 -0.08 -0.02 -0.03 0.07 0.02 0.04 0.03 0.08 -0.10 3 1 0.24 -0.26 0.04 -0.23 0.24 -0.03 -0.12 -0.04 0.12 4 1 -0.12 0.40 -0.01 0.10 -0.35 -0.01 0.11 -0.30 0.19 5 6 -0.09 -0.09 -0.06 -0.02 0.02 0.05 0.05 -0.09 -0.08 6 6 0.14 0.03 -0.01 0.06 -0.01 -0.01 -0.11 -0.04 0.03 7 1 0.26 0.06 -0.01 -0.14 -0.04 -0.02 -0.26 -0.02 0.03 8 1 0.23 0.07 0.00 0.25 0.07 -0.02 0.04 0.02 -0.02 9 6 0.02 -0.02 -0.03 0.00 0.02 -0.03 -0.06 0.05 0.02 10 1 0.06 -0.01 -0.03 -0.08 -0.15 -0.07 -0.04 -0.06 0.00 11 1 0.09 0.00 -0.04 0.10 0.07 0.10 0.04 0.09 0.15 12 6 -0.09 -0.04 -0.02 -0.01 -0.07 0.04 0.09 -0.09 0.01 13 1 0.04 0.12 0.01 -0.10 -0.05 0.04 0.11 -0.07 0.01 14 1 -0.25 -0.04 0.17 -0.03 -0.01 -0.02 0.12 -0.09 -0.01 15 6 -0.07 -0.06 -0.03 -0.11 0.02 -0.04 0.00 -0.08 0.01 16 1 0.12 0.18 -0.36 0.20 0.02 -0.21 0.01 0.15 -0.21 17 1 0.10 0.05 0.15 0.23 0.15 -0.30 -0.03 -0.05 0.35 18 1 0.01 -0.02 0.35 0.03 -0.20 0.48 0.00 0.10 0.06 19 8 0.06 0.10 0.11 -0.02 -0.03 -0.02 0.04 0.05 0.06 20 1 0.01 0.07 0.02 0.09 0.02 0.07 -0.07 -0.01 -0.07 21 8 0.01 0.02 0.00 0.00 0.05 -0.02 -0.01 0.07 -0.03 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1055.0606 1075.2712 1100.0950 Red. masses -- 1.8932 1.8512 2.3642 Frc consts -- 1.2417 1.2610 1.6858 IR Inten -- 13.5093 4.4023 1.5925 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.02 -0.03 -0.09 0.28 0.02 -0.02 0.08 0.01 2 6 0.08 0.01 0.00 -0.04 0.03 -0.06 0.00 -0.01 -0.02 3 1 -0.16 0.13 0.00 0.06 -0.14 0.08 0.03 -0.06 0.03 4 1 0.12 -0.38 0.01 -0.02 0.09 0.09 0.02 0.01 0.05 5 6 0.00 0.05 -0.07 0.04 -0.06 0.07 0.02 0.02 0.00 6 6 -0.06 0.07 -0.04 -0.01 0.00 0.05 0.07 0.16 0.14 7 1 0.17 -0.10 -0.07 -0.43 -0.10 0.01 0.14 0.17 0.15 8 1 -0.31 -0.02 0.15 0.12 0.04 -0.02 0.04 0.15 0.15 9 6 0.10 -0.06 0.01 0.13 -0.01 -0.10 -0.11 -0.15 -0.12 10 1 0.09 0.17 0.05 0.05 -0.13 -0.12 -0.37 -0.22 -0.15 11 1 0.15 -0.06 -0.18 0.32 0.07 0.05 -0.40 -0.25 -0.15 12 6 -0.07 0.13 -0.01 -0.11 0.07 0.10 0.11 0.05 0.05 13 1 -0.18 0.08 -0.02 -0.43 -0.09 0.06 0.01 -0.32 0.00 14 1 -0.08 0.14 -0.03 -0.11 0.23 -0.14 0.15 0.22 -0.26 15 6 -0.03 -0.10 0.02 0.02 0.03 -0.03 0.00 -0.03 -0.01 16 1 0.04 0.18 -0.28 -0.01 -0.03 0.04 0.01 0.06 -0.10 17 1 0.02 -0.02 0.37 0.00 0.01 -0.11 0.01 0.00 0.11 18 1 -0.01 0.08 0.23 0.00 0.00 -0.13 0.00 0.05 0.07 19 8 -0.01 0.00 0.01 0.01 0.00 0.00 -0.03 -0.02 -0.01 20 1 0.16 0.09 0.18 -0.22 -0.12 -0.24 -0.04 -0.03 -0.03 21 8 0.01 -0.08 0.03 0.00 -0.04 0.00 -0.01 -0.02 -0.02 22 8 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1163.6115 1203.3505 1222.8505 Red. masses -- 1.7038 1.7279 1.5334 Frc consts -- 1.3592 1.4742 1.3510 IR Inten -- 38.1648 38.3293 5.4068 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 0.01 0.03 0.21 0.04 -0.11 -0.04 -0.03 2 6 0.00 -0.05 -0.01 -0.03 -0.04 -0.07 0.04 0.02 0.01 3 1 0.08 -0.12 0.02 0.15 -0.27 0.08 -0.10 0.08 0.01 4 1 0.01 -0.01 0.02 0.00 0.11 0.15 0.04 -0.15 -0.03 5 6 -0.06 0.10 -0.04 0.06 0.12 0.13 -0.13 -0.08 -0.04 6 6 0.03 -0.08 0.06 0.05 0.00 -0.01 0.01 0.00 0.03 7 1 -0.05 0.17 0.11 -0.37 -0.13 -0.05 -0.12 -0.02 0.02 8 1 0.07 -0.08 -0.22 -0.01 -0.02 0.01 0.50 0.19 0.04 9 6 0.02 0.07 -0.08 0.00 0.00 0.04 -0.01 -0.06 0.00 10 1 0.23 -0.12 -0.10 -0.30 -0.07 0.01 -0.33 -0.08 -0.02 11 1 -0.06 0.07 0.18 -0.05 -0.03 -0.06 0.27 0.04 -0.06 12 6 -0.03 -0.04 0.09 0.00 -0.01 -0.07 0.02 0.04 -0.05 13 1 -0.05 -0.24 0.07 -0.15 0.39 -0.05 -0.16 0.28 -0.05 14 1 -0.09 0.11 -0.08 0.22 -0.33 0.13 0.14 -0.12 0.03 15 6 0.05 -0.05 0.01 -0.01 -0.05 -0.04 0.06 0.03 0.01 16 1 -0.10 0.06 0.01 0.01 0.12 -0.21 -0.11 -0.05 0.18 17 1 -0.10 -0.08 0.28 0.05 0.01 0.16 -0.13 -0.07 -0.03 18 1 0.00 0.13 -0.15 0.00 0.13 0.07 0.01 0.01 -0.22 19 8 -0.04 0.01 -0.03 -0.05 -0.03 -0.04 0.00 0.03 0.00 20 1 0.42 0.25 0.46 0.14 0.06 0.14 0.22 0.15 0.26 21 8 -0.01 0.03 -0.03 0.02 0.00 0.03 0.03 -0.03 0.02 22 8 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 0.01 31 32 33 A A A Frequencies -- 1260.3655 1276.5686 1279.9055 Red. masses -- 1.3542 4.9128 2.8790 Frc consts -- 1.2674 4.7170 2.7787 IR Inten -- 27.4830 1.9551 53.6674 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.12 0.01 0.25 -0.18 0.05 -0.20 0.13 -0.04 2 6 -0.01 -0.01 -0.04 -0.08 -0.02 0.07 0.07 0.01 -0.06 3 1 0.03 -0.10 0.05 0.19 0.07 -0.18 -0.17 -0.06 0.16 4 1 0.01 0.01 0.08 -0.12 0.20 -0.18 0.11 -0.17 0.16 5 6 0.00 0.01 0.10 0.19 0.06 -0.19 -0.16 -0.03 0.16 6 6 0.00 -0.01 -0.06 -0.05 -0.05 0.07 0.04 0.03 -0.06 7 1 -0.06 -0.10 -0.08 -0.27 0.05 0.09 0.36 0.04 -0.05 8 1 0.30 0.12 0.10 0.04 -0.02 -0.11 -0.19 -0.05 0.05 9 6 -0.04 -0.04 0.08 -0.03 0.01 -0.02 0.03 0.03 -0.03 10 1 0.00 0.18 0.13 -0.16 -0.06 -0.04 0.30 0.06 -0.01 11 1 0.25 0.06 -0.02 0.33 0.15 0.12 -0.42 -0.13 -0.03 12 6 0.03 0.03 -0.01 -0.01 0.04 0.00 -0.06 -0.03 0.05 13 1 0.45 -0.37 -0.01 0.06 -0.08 0.00 0.00 -0.10 0.05 14 1 -0.37 0.40 -0.06 0.02 0.04 -0.03 0.16 -0.20 0.02 15 6 0.00 0.00 -0.02 -0.06 -0.01 0.03 0.05 0.00 -0.02 16 1 0.00 0.04 -0.07 0.09 -0.11 0.05 -0.07 0.11 -0.07 17 1 0.02 0.01 -0.01 0.10 0.07 0.09 -0.08 -0.06 -0.06 18 1 0.00 0.05 -0.04 0.01 -0.10 0.32 -0.01 0.09 -0.26 19 8 -0.02 0.00 -0.02 -0.02 0.00 0.01 0.02 0.00 -0.01 20 1 0.11 0.07 0.13 0.04 0.03 0.04 -0.11 -0.07 -0.12 21 8 0.01 -0.03 -0.03 0.29 -0.05 -0.10 0.18 0.01 -0.07 22 8 -0.02 0.01 0.01 -0.27 0.03 0.10 -0.16 0.01 0.06 34 35 36 A A A Frequencies -- 1329.6513 1343.1846 1386.2357 Red. masses -- 1.2628 1.3541 1.3226 Frc consts -- 1.3155 1.4394 1.4974 IR Inten -- 0.3015 16.4963 26.4051 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 -0.01 0.05 0.08 0.03 0.13 -0.28 -0.08 2 6 0.00 0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.05 0.01 3 1 0.06 -0.09 0.06 0.04 -0.01 -0.04 0.21 -0.18 0.11 4 1 0.02 -0.11 0.05 -0.03 0.10 0.02 0.02 -0.32 -0.01 5 6 -0.02 0.06 0.06 0.08 -0.02 0.03 -0.06 0.09 -0.04 6 6 -0.02 -0.07 0.01 -0.10 0.00 -0.03 0.03 0.00 0.00 7 1 0.53 0.30 0.12 0.25 0.05 0.00 -0.29 -0.08 -0.04 8 1 -0.05 -0.09 -0.11 0.41 0.22 0.14 0.23 0.09 0.05 9 6 -0.07 0.00 -0.04 -0.05 -0.06 -0.04 -0.03 -0.04 0.01 10 1 -0.15 -0.12 -0.07 0.54 0.20 0.04 0.22 0.10 0.05 11 1 0.54 0.25 0.16 0.01 -0.04 -0.05 0.08 -0.02 -0.07 12 6 0.02 0.03 -0.01 0.00 0.01 0.04 -0.06 0.03 0.02 13 1 -0.05 0.11 -0.02 -0.18 0.05 0.03 0.20 -0.20 0.02 14 1 0.08 0.01 -0.05 0.34 -0.22 -0.04 0.28 -0.23 0.00 15 6 0.00 -0.02 -0.01 -0.03 0.00 0.02 0.02 -0.02 -0.02 16 1 -0.02 0.07 -0.08 0.13 0.00 -0.08 -0.16 -0.03 0.10 17 1 0.02 0.00 0.01 0.09 0.05 -0.08 -0.08 -0.04 0.18 18 1 -0.01 0.08 0.00 -0.03 -0.04 -0.06 0.04 0.05 0.15 19 8 0.02 -0.02 0.00 -0.02 0.01 -0.02 0.03 -0.02 0.02 20 1 -0.15 -0.10 -0.17 0.14 0.08 0.16 -0.23 -0.14 -0.26 21 8 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 37 38 39 A A A Frequencies -- 1401.2615 1417.2637 1423.6306 Red. masses -- 1.2831 1.5244 1.4695 Frc consts -- 1.4844 1.8040 1.7547 IR Inten -- 16.8188 24.1735 5.1504 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.21 0.06 -0.13 0.09 0.05 0.10 -0.10 -0.02 2 6 0.02 -0.04 0.00 0.03 -0.05 0.03 -0.02 0.02 0.00 3 1 -0.16 0.17 -0.10 -0.06 0.12 -0.11 0.12 -0.07 0.02 4 1 -0.02 0.22 -0.05 -0.01 0.11 -0.14 0.00 -0.12 0.01 5 6 0.01 -0.05 0.00 -0.05 0.07 -0.06 0.02 0.03 -0.02 6 6 0.04 0.02 0.02 0.07 0.01 0.01 -0.09 -0.03 0.01 7 1 -0.05 0.01 0.02 -0.31 -0.10 -0.04 0.18 0.02 0.03 8 1 -0.27 -0.11 -0.03 -0.03 -0.03 -0.02 0.30 0.12 -0.03 9 6 -0.01 -0.03 0.00 -0.08 -0.02 0.00 0.13 0.03 0.02 10 1 -0.12 -0.04 -0.01 0.27 0.09 0.04 -0.44 -0.14 -0.04 11 1 0.30 0.08 0.01 0.14 0.06 0.00 -0.26 -0.12 -0.04 12 6 -0.11 0.06 0.01 0.05 -0.01 0.00 -0.07 0.01 -0.01 13 1 0.43 -0.31 0.02 -0.15 0.08 -0.01 0.25 -0.15 0.01 14 1 0.41 -0.33 -0.03 -0.05 0.07 0.01 0.04 -0.09 0.02 15 6 0.00 0.01 0.01 0.00 -0.06 0.11 -0.02 -0.04 0.08 16 1 0.04 0.01 -0.02 0.07 0.33 -0.31 0.09 0.22 -0.24 17 1 0.00 0.00 -0.06 0.11 -0.05 -0.38 0.17 0.01 -0.33 18 1 -0.01 -0.03 -0.05 -0.12 0.18 -0.38 -0.10 0.18 -0.27 19 8 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.01 0.00 0.00 20 1 0.10 0.06 0.11 -0.14 -0.08 -0.15 -0.04 -0.03 -0.03 21 8 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 22 8 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1436.1889 1481.6537 1485.1422 Red. masses -- 1.4236 1.0786 1.0468 Frc consts -- 1.7301 1.3951 1.3604 IR Inten -- 15.5987 1.8892 0.1630 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.30 -0.12 0.01 -0.06 -0.02 -0.37 -0.29 -0.16 2 6 -0.05 0.11 -0.02 0.01 0.00 -0.01 0.04 0.02 0.00 3 1 0.25 -0.26 0.20 -0.11 -0.01 0.07 -0.15 -0.21 0.33 4 1 0.01 -0.37 0.09 0.01 0.07 0.08 -0.03 0.25 -0.18 5 6 0.03 -0.10 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 6 6 0.05 0.04 0.02 0.00 0.02 0.03 0.00 -0.01 0.00 7 1 -0.06 -0.13 -0.03 0.08 -0.30 -0.06 -0.04 0.07 0.02 8 1 -0.36 -0.14 -0.12 0.03 -0.01 -0.31 0.01 0.01 0.08 9 6 -0.05 0.00 0.00 0.01 -0.05 -0.05 0.00 0.01 0.01 10 1 0.08 -0.01 0.00 -0.18 0.54 0.07 0.05 -0.16 -0.02 11 1 0.13 0.06 0.00 -0.06 0.02 0.56 0.04 0.00 -0.17 12 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.02 0.01 0.00 14 1 0.03 -0.01 -0.01 0.01 -0.04 0.04 0.00 0.01 -0.02 15 6 -0.02 0.02 0.05 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 16 1 0.24 0.04 -0.15 0.02 -0.12 0.08 0.20 -0.26 0.11 17 1 0.03 0.01 -0.15 0.20 0.11 0.06 0.36 0.21 0.17 18 1 -0.06 -0.13 -0.27 -0.03 0.18 -0.03 -0.08 0.23 -0.15 19 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.19 0.12 0.20 -0.01 -0.01 -0.02 0.00 0.00 -0.01 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 43 44 45 A A A Frequencies -- 1496.4764 1499.2291 1502.7469 Red. masses -- 1.0820 1.0696 1.0894 Frc consts -- 1.4277 1.4165 1.4494 IR Inten -- 5.8525 0.5758 6.8901 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.10 -0.05 -0.21 0.22 0.07 0.05 -0.01 0.00 2 6 0.01 0.00 0.00 -0.01 0.01 0.04 0.00 0.00 -0.01 3 1 -0.05 -0.06 0.10 0.48 -0.01 -0.24 -0.07 0.02 0.02 4 1 0.00 0.06 -0.01 -0.07 -0.28 -0.47 0.01 0.03 0.08 5 6 0.00 0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.00 6 6 0.02 -0.04 -0.04 0.01 -0.01 -0.02 -0.01 0.00 0.01 7 1 -0.19 0.44 0.08 -0.02 0.17 0.03 0.05 -0.05 -0.01 8 1 -0.03 0.01 0.47 -0.10 -0.03 0.18 0.01 0.00 -0.07 9 6 0.02 -0.02 -0.03 0.01 0.00 -0.01 -0.01 0.01 0.01 10 1 -0.17 0.28 0.03 -0.04 0.11 0.01 0.01 -0.11 -0.01 11 1 -0.06 0.00 0.31 -0.05 0.00 0.12 0.04 0.02 -0.10 12 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.05 0.06 -0.04 13 1 -0.05 -0.08 -0.02 -0.07 -0.07 -0.02 -0.38 -0.57 -0.12 14 1 -0.03 -0.05 0.09 -0.03 -0.04 0.09 -0.15 -0.25 0.62 15 6 0.00 0.02 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 16 1 0.25 0.03 -0.15 -0.11 -0.08 0.12 0.00 -0.01 0.01 17 1 -0.19 -0.07 0.11 0.21 0.09 -0.05 0.01 0.01 0.01 18 1 0.00 -0.34 -0.15 -0.02 0.27 0.05 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.03 -0.02 -0.02 0.05 0.03 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1511.7654 1519.6375 3036.7388 Red. masses -- 1.0774 1.0691 1.0589 Frc consts -- 1.4507 1.4546 5.7533 IR Inten -- 6.4727 9.4865 16.9711 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.24 0.13 0.39 -0.02 0.03 0.00 0.01 -0.03 2 6 -0.01 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 3 1 0.08 0.19 -0.27 -0.20 0.11 -0.02 0.01 0.01 0.01 4 1 0.03 -0.19 0.12 0.07 -0.03 0.43 -0.03 0.00 0.01 5 6 -0.06 0.03 0.00 -0.01 -0.04 -0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 -0.02 -0.03 0.02 -0.05 -0.04 7 1 -0.01 -0.04 -0.01 -0.16 0.29 0.05 -0.01 -0.15 0.56 8 1 0.05 0.01 -0.04 -0.10 -0.03 0.33 -0.28 0.70 -0.08 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.00 -0.09 -0.01 0.03 0.02 0.00 0.00 0.02 -0.09 11 1 0.00 -0.01 -0.09 0.02 0.01 0.01 0.03 -0.10 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 14 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 0.01 15 6 -0.03 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.01 16 1 0.47 -0.31 0.01 -0.19 -0.05 0.15 0.04 0.07 0.07 17 1 0.18 0.16 0.38 0.30 0.11 -0.15 0.08 -0.16 0.02 18 1 -0.07 -0.11 -0.34 -0.04 0.41 0.06 -0.11 -0.01 0.02 19 8 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.07 -0.04 -0.08 0.03 0.02 0.04 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 -- 3043.7639 3056.8404 3063.1160 Red. masses -- 1.0385 1.0365 1.0595 Frc consts -- 5.6687 5.7065 5.8569 IR Inten -- 20.4962 7.5514 15.4162 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 -0.11 -0.08 -0.19 0.57 0.02 0.04 -0.11 2 6 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.00 -0.01 0.00 3 1 0.04 0.07 0.07 -0.20 -0.36 -0.35 0.02 0.04 0.04 4 1 -0.10 -0.01 0.02 0.51 0.06 -0.09 -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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 -0.04 0.13 0.00 -0.02 0.06 0.00 -0.01 0.05 8 1 -0.06 0.16 -0.02 -0.03 0.08 -0.01 -0.04 0.10 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.05 10 1 0.00 -0.01 0.04 0.00 -0.02 0.09 -0.03 -0.15 0.67 11 1 0.00 -0.01 0.00 -0.04 0.11 -0.02 -0.22 0.62 -0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.06 14 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.10 -0.13 -0.09 15 6 0.00 -0.03 0.04 0.00 -0.01 0.01 0.00 0.01 0.00 16 1 -0.19 -0.31 -0.31 -0.03 -0.05 -0.05 0.00 0.00 -0.01 17 1 -0.31 0.61 -0.08 -0.05 0.10 -0.01 0.04 -0.08 0.01 18 1 0.45 0.04 -0.08 0.08 0.01 -0.01 -0.04 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 -- 3071.9254 3079.6842 3110.2151 Red. masses -- 1.0607 1.0996 1.1025 Frc consts -- 5.8974 6.1447 6.2836 IR Inten -- 14.9259 4.8802 35.5921 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.01 0.01 -0.04 0.01 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 -0.01 0.06 -0.06 0.01 -0.02 0.02 7 1 0.00 -0.03 0.14 -0.03 -0.17 0.70 0.01 0.06 -0.27 8 1 0.04 -0.09 0.01 0.20 -0.50 0.04 -0.08 0.22 -0.02 9 6 0.00 -0.01 0.02 0.01 -0.02 0.02 0.02 -0.06 0.05 10 1 0.01 0.05 -0.25 0.01 0.03 -0.17 0.03 0.11 -0.57 11 1 -0.01 0.04 0.00 -0.10 0.26 -0.03 -0.22 0.61 -0.07 12 6 0.04 0.04 -0.04 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 13 1 -0.06 -0.06 0.72 0.01 0.01 -0.17 0.00 0.00 0.01 14 1 -0.33 -0.41 -0.30 0.09 0.12 0.08 0.12 0.15 0.10 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 16 1 0.00 0.01 0.01 0.01 0.02 0.02 0.06 0.10 0.11 17 1 -0.01 0.02 0.00 -0.02 0.03 0.00 -0.06 0.11 -0.02 18 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 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 55 56 57 A A A Frequencies -- 3117.8264 3132.0502 3134.4687 Red. masses -- 1.0995 1.1092 1.1031 Frc consts -- 6.2972 6.4110 6.3852 IR Inten -- 20.0517 12.9021 8.8628 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 -0.05 0.01 0.02 -0.06 0.00 -0.02 0.07 2 6 0.00 0.00 0.01 -0.01 -0.01 0.00 0.04 0.02 0.00 3 1 -0.02 -0.03 -0.02 0.02 0.03 0.03 -0.10 -0.18 -0.18 4 1 0.02 0.00 0.00 0.12 0.01 -0.02 -0.36 -0.03 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 0.04 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 9 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 10 1 -0.01 -0.03 0.15 -0.01 -0.03 0.16 -0.01 -0.03 0.14 11 1 0.04 -0.10 0.01 0.01 -0.04 0.00 0.03 -0.08 0.01 12 6 0.00 0.00 0.01 -0.03 -0.03 -0.08 -0.01 -0.01 -0.02 13 1 0.00 0.00 -0.04 -0.07 -0.06 0.62 -0.02 -0.02 0.19 14 1 -0.04 -0.05 -0.03 0.39 0.47 0.32 0.11 0.13 0.09 15 6 0.04 -0.07 -0.03 0.02 0.01 0.00 -0.07 -0.03 -0.02 16 1 0.24 0.37 0.39 -0.05 -0.09 -0.09 0.20 0.33 0.34 17 1 -0.29 0.58 -0.08 -0.02 0.04 0.00 0.02 -0.07 0.00 18 1 -0.41 -0.06 0.07 -0.22 -0.02 0.04 0.62 0.06 -0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.7748 3140.3803 3879.7726 Red. masses -- 1.1025 1.1018 1.0661 Frc consts -- 6.3833 6.4022 9.4551 IR Inten -- 24.8028 42.3526 18.6104 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.25 0.71 -0.02 -0.02 0.02 0.00 0.00 0.00 2 6 0.03 0.00 -0.09 -0.07 -0.04 -0.03 0.00 0.00 0.00 3 1 0.18 0.31 0.28 0.23 0.43 0.40 0.00 0.00 0.00 4 1 -0.42 -0.04 0.05 0.60 0.05 -0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.02 0.04 -0.01 -0.01 0.04 0.00 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 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.02 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 15 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 16 1 -0.01 -0.02 -0.01 0.12 0.20 0.21 0.00 0.00 0.00 17 1 -0.03 0.06 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 -0.12 -0.01 0.02 0.34 0.03 -0.07 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.92 0.08 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 -- 536.322632706.943472806.50490 X 0.99993 0.00494 -0.01084 Y -0.00573 0.99724 -0.07404 Z 0.01044 0.07410 0.99720 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16150 0.03200 0.03086 Rotational constants (GHZ): 3.36503 0.66671 0.64306 Zero-point vibrational energy 500720.6 (Joules/Mol) 119.67509 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.30 80.70 120.14 187.30 277.28 (Kelvin) 341.39 364.34 383.90 417.21 494.63 510.21 517.48 665.07 678.58 709.72 829.67 1082.71 1115.90 1286.80 1308.21 1359.84 1366.22 1444.49 1449.80 1517.99 1547.07 1582.79 1674.18 1731.35 1759.41 1813.38 1836.70 1841.50 1913.07 1932.54 1994.48 2016.10 2039.12 2048.28 2066.35 2131.77 2136.79 2153.09 2157.05 2162.11 2175.09 2186.42 4369.18 4379.29 4398.11 4407.14 4419.81 4430.97 4474.90 4485.85 4506.32 4509.80 4510.24 4518.30 5582.12 Zero-point correction= 0.190714 (Hartree/Particle) Thermal correction to Energy= 0.201829 Thermal correction to Enthalpy= 0.202773 Thermal correction to Gibbs Free Energy= 0.152616 Sum of electronic and zero-point Energies= -461.854541 Sum of electronic and thermal Energies= -461.843426 Sum of electronic and thermal Enthalpies= -461.842482 Sum of electronic and thermal Free Energies= -461.892640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.650 39.671 105.566 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.789 Vibrational 124.872 33.709 33.829 Vibration 1 0.594 1.983 5.734 Vibration 2 0.596 1.975 4.590 Vibration 3 0.600 1.961 3.807 Vibration 4 0.612 1.923 2.943 Vibration 5 0.635 1.850 2.201 Vibration 6 0.656 1.784 1.823 Vibration 7 0.664 1.757 1.708 Vibration 8 0.672 1.734 1.617 Vibration 9 0.686 1.692 1.474 Vibration 10 0.723 1.588 1.195 Vibration 11 0.730 1.566 1.146 Vibration 12 0.734 1.555 1.124 Vibration 13 0.820 1.334 0.760 Vibration 14 0.829 1.313 0.733 Vibration 15 0.849 1.265 0.675 Vibration 16 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.633703D-70 -70.198114 -161.637131 Total V=0 0.334372D+18 17.524229 40.351029 Vib (Bot) 0.726637D-84 -84.138682 -193.736475 Vib (Bot) 1 0.657595D+01 0.817958 1.883418 Vib (Bot) 2 0.368308D+01 0.566212 1.303750 Vib (Bot) 3 0.246506D+01 0.391827 0.902215 Vib (Bot) 4 0.156599D+01 0.194789 0.448518 Vib (Bot) 5 0.103746D+01 0.015971 0.036775 Vib (Bot) 6 0.827383D+00 -0.082293 -0.189488 Vib (Bot) 7 0.769537D+00 -0.113771 -0.261966 Vib (Bot) 8 0.725479D+00 -0.139375 -0.320923 Vib (Bot) 9 0.659489D+00 -0.180792 -0.416289 Vib (Bot) 10 0.538819D+00 -0.268557 -0.618375 Vib (Bot) 11 0.518722D+00 -0.285066 -0.656388 Vib (Bot) 12 0.509722D+00 -0.292667 -0.673890 Vib (Bot) 13 0.367278D+00 -0.435005 -1.001636 Vib (Bot) 14 0.357143D+00 -0.447158 -1.029619 Vib (Bot) 15 0.335167D+00 -0.474738 -1.093125 Vib (Bot) 16 0.265142D+00 -0.576521 -1.327489 Vib (V=0) 0.383408D+04 3.583661 8.251685 Vib (V=0) 1 0.709493D+01 0.850948 1.959380 Vib (V=0) 2 0.421687D+01 0.624990 1.439093 Vib (V=0) 3 0.301525D+01 0.479324 1.103684 Vib (V=0) 4 0.214387D+01 0.331199 0.762615 Vib (V=0) 5 0.165166D+01 0.217921 0.501781 Vib (V=0) 6 0.146673D+01 0.166350 0.383034 Vib (V=0) 7 0.141771D+01 0.151587 0.349041 Vib (V=0) 8 0.138109D+01 0.140222 0.322873 Vib (V=0) 9 0.132760D+01 0.123068 0.283375 Vib (V=0) 10 0.123507D+01 0.091691 0.211127 Vib (V=0) 11 0.122047D+01 0.086526 0.199233 Vib (V=0) 12 0.121401D+01 0.084224 0.193932 Vib (V=0) 13 0.112040D+01 0.049372 0.113684 Vib (V=0) 14 0.111445D+01 0.047061 0.108363 Vib (V=0) 15 0.110194D+01 0.042160 0.097076 Vib (V=0) 16 0.106595D+01 0.027737 0.063867 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.722573D+06 5.858882 13.490574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000105 -0.000000020 -0.000002676 2 6 0.000000302 -0.000002972 -0.000001978 3 1 0.000000048 0.000002878 0.000002391 4 1 -0.000003356 -0.000000480 0.000000835 5 6 0.000004067 0.000000652 0.000001481 6 6 -0.000005414 -0.000000643 -0.000000074 7 1 0.000002227 -0.000000112 -0.000003839 8 1 0.000002370 -0.000002245 0.000000429 9 6 0.000007821 -0.000003365 -0.000000177 10 1 -0.000000534 -0.000001282 0.000002562 11 1 -0.000000658 0.000003972 0.000000762 12 6 -0.000011851 0.000011130 -0.000001419 13 1 0.000003214 0.000001780 -0.000003554 14 1 0.000003433 0.000003889 0.000003003 15 6 0.000000436 -0.000002032 -0.000001811 16 1 -0.000001009 0.000001138 0.000002784 17 1 0.000001812 -0.000003014 0.000000413 18 1 -0.000003511 -0.000001495 -0.000000293 19 8 -0.000005745 0.000006615 -0.000004287 20 1 0.000005340 -0.000008054 0.000000125 21 8 0.000024624 -0.000011866 -0.000001870 22 8 -0.000023513 0.000005525 0.000007192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024624 RMS 0.000005735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024934 RMS 0.000003211 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 --- 0.00105 0.00169 0.00197 0.00267 0.00299 Eigenvalues --- 0.00346 0.00486 0.03344 0.03710 0.03808 Eigenvalues --- 0.03855 0.04441 0.04479 0.04531 0.04574 Eigenvalues --- 0.04585 0.04774 0.06010 0.06678 0.06759 Eigenvalues --- 0.07186 0.07706 0.09240 0.10187 0.12092 Eigenvalues --- 0.12348 0.12551 0.13033 0.13238 0.13537 Eigenvalues --- 0.14416 0.14769 0.16337 0.18212 0.19200 Eigenvalues --- 0.19788 0.21112 0.23221 0.26875 0.27578 Eigenvalues --- 0.28183 0.29133 0.29854 0.31440 0.32983 Eigenvalues --- 0.33529 0.33610 0.33643 0.33813 0.33936 Eigenvalues --- 0.34150 0.34226 0.34377 0.34643 0.34702 Eigenvalues --- 0.34881 0.34920 0.37609 0.53913 0.54192 Angle between quadratic step and forces= 82.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039686 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00000 0.00000 0.00001 0.00001 2.05991 R2 2.05878 0.00000 0.00000 0.00001 0.00001 2.05879 R3 2.05835 0.00000 0.00000 0.00001 0.00001 2.05836 R4 2.87539 0.00000 0.00000 0.00001 0.00001 2.87540 R5 2.90174 0.00000 0.00000 0.00000 0.00000 2.90174 R6 2.88571 0.00000 0.00000 0.00001 0.00001 2.88572 R7 2.69897 0.00000 0.00000 0.00001 0.00001 2.69898 R8 2.06521 0.00000 0.00000 0.00001 0.00001 2.06522 R9 2.06732 0.00000 0.00000 0.00001 0.00001 2.06733 R10 2.88294 0.00001 0.00000 0.00002 0.00002 2.88296 R11 2.06266 0.00000 0.00000 0.00001 0.00001 2.06266 R12 2.06248 0.00000 0.00000 0.00001 0.00001 2.06249 R13 2.85682 0.00000 0.00000 -0.00002 -0.00002 2.85680 R14 2.06024 0.00000 0.00000 0.00001 0.00001 2.06024 R15 2.05889 0.00001 0.00000 0.00002 0.00002 2.05891 R16 2.73718 0.00001 0.00000 0.00005 0.00005 2.73723 R17 2.05980 0.00000 0.00000 0.00001 0.00001 2.05981 R18 2.06415 0.00000 0.00000 0.00001 0.00001 2.06416 R19 2.05859 0.00000 0.00000 0.00001 0.00001 2.05860 R20 1.81152 0.00001 0.00000 0.00002 0.00002 1.81154 R21 2.45696 -0.00002 0.00000 -0.00005 -0.00005 2.45691 A1 1.90025 0.00000 0.00000 0.00000 0.00000 1.90025 A2 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A3 1.92755 0.00000 0.00000 -0.00002 -0.00002 1.92753 A4 1.88902 0.00000 0.00000 -0.00002 -0.00002 1.88901 A5 1.94229 0.00000 0.00000 0.00002 0.00002 1.94231 A6 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A7 1.95219 0.00000 0.00000 0.00001 0.00001 1.95220 A8 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A9 1.83046 0.00000 0.00000 -0.00002 -0.00002 1.83044 A10 1.95058 0.00000 0.00000 0.00002 0.00002 1.95060 A11 1.88513 0.00000 0.00000 -0.00001 -0.00001 1.88512 A12 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A13 1.87460 0.00000 0.00000 0.00002 0.00002 1.87462 A14 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A15 2.02536 0.00000 0.00000 0.00000 0.00000 2.02536 A16 1.86245 0.00000 0.00000 -0.00002 -0.00002 1.86243 A17 1.90762 0.00000 0.00000 0.00002 0.00002 1.90764 A18 1.90153 0.00000 0.00000 -0.00003 -0.00003 1.90150 A19 1.93761 0.00000 0.00000 -0.00003 -0.00003 1.93758 A20 1.92493 0.00000 0.00000 0.00002 0.00002 1.92496 A21 1.97027 0.00000 0.00000 0.00001 0.00001 1.97028 A22 1.86355 0.00000 0.00000 0.00000 0.00000 1.86355 A23 1.89521 0.00000 0.00000 0.00001 0.00001 1.89521 A24 1.86787 0.00000 0.00000 -0.00001 -0.00001 1.86786 A25 1.96303 0.00000 0.00000 0.00004 0.00004 1.96308 A26 1.95943 0.00000 0.00000 0.00002 0.00002 1.95945 A27 1.88455 0.00000 0.00000 -0.00002 -0.00002 1.88453 A28 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A29 1.87276 0.00000 0.00000 -0.00002 -0.00002 1.87274 A30 1.86953 0.00000 0.00000 -0.00002 -0.00002 1.86951 A31 1.95143 0.00000 0.00000 0.00000 0.00000 1.95144 A32 1.93267 0.00000 0.00000 0.00002 0.00002 1.93269 A33 1.91289 0.00000 0.00000 -0.00002 -0.00002 1.91287 A34 1.88383 0.00000 0.00000 0.00001 0.00001 1.88383 A35 1.88874 0.00000 0.00000 -0.00001 -0.00001 1.88873 A36 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A37 1.89717 0.00000 0.00000 -0.00001 -0.00001 1.89716 A38 1.95123 0.00000 0.00000 0.00000 0.00000 1.95123 D1 0.94176 0.00000 0.00000 0.00017 0.00017 0.94192 D2 3.12981 0.00000 0.00000 0.00020 0.00020 3.13001 D3 -1.09715 0.00000 0.00000 0.00019 0.00019 -1.09697 D4 -1.17090 0.00000 0.00000 0.00016 0.00016 -1.17074 D5 1.01715 0.00000 0.00000 0.00019 0.00019 1.01734 D6 3.07337 0.00000 0.00000 0.00018 0.00018 3.07355 D7 3.02306 0.00000 0.00000 0.00017 0.00017 3.02322 D8 -1.07207 0.00000 0.00000 0.00019 0.00019 -1.07188 D9 0.98415 0.00000 0.00000 0.00018 0.00018 0.98433 D10 -1.07212 0.00000 0.00000 0.00025 0.00025 -1.07187 D11 -3.07525 0.00000 0.00000 0.00026 0.00026 -3.07500 D12 1.06758 0.00000 0.00000 0.00030 0.00030 1.06788 D13 3.03300 0.00000 0.00000 0.00023 0.00023 3.03323 D14 1.02986 0.00000 0.00000 0.00024 0.00024 1.03010 D15 -1.11049 0.00000 0.00000 0.00028 0.00028 -1.11021 D16 0.93351 0.00000 0.00000 0.00023 0.00023 0.93374 D17 -1.06963 0.00000 0.00000 0.00023 0.00023 -1.06939 D18 3.07321 0.00000 0.00000 0.00027 0.00027 3.07348 D19 -1.03895 0.00000 0.00000 0.00024 0.00024 -1.03872 D20 -3.14043 0.00000 0.00000 0.00021 0.00021 -3.14022 D21 1.05534 0.00000 0.00000 0.00021 0.00021 1.05555 D22 1.15001 0.00000 0.00000 0.00026 0.00026 1.15027 D23 -0.95147 0.00000 0.00000 0.00024 0.00024 -0.95123 D24 -3.03888 0.00000 0.00000 0.00024 0.00024 -3.03865 D25 -3.04715 0.00000 0.00000 0.00026 0.00026 -3.04689 D26 1.13455 0.00000 0.00000 0.00024 0.00024 1.13479 D27 -0.95286 0.00000 0.00000 0.00024 0.00024 -0.95262 D28 -3.13056 0.00000 0.00000 -0.00011 -0.00011 -3.13067 D29 1.06821 0.00000 0.00000 -0.00010 -0.00010 1.06811 D30 -1.05776 0.00000 0.00000 -0.00012 -0.00012 -1.05788 D31 0.99225 0.00000 0.00000 0.00039 0.00039 0.99264 D32 -1.06972 0.00000 0.00000 0.00039 0.00039 -1.06933 D33 3.12501 0.00000 0.00000 0.00038 0.00038 3.12539 D34 3.11448 0.00000 0.00000 0.00043 0.00043 3.11492 D35 1.05251 0.00000 0.00000 0.00044 0.00044 1.05295 D36 -1.03595 0.00000 0.00000 0.00043 0.00043 -1.03552 D37 -1.13970 0.00000 0.00000 0.00041 0.00041 -1.13929 D38 3.08152 0.00000 0.00000 0.00041 0.00041 3.08193 D39 0.99306 0.00000 0.00000 0.00040 0.00040 0.99346 D40 0.88686 0.00000 0.00000 0.00006 0.00006 0.88693 D41 3.05011 0.00000 0.00000 0.00010 0.00010 3.05022 D42 -1.17614 0.00000 0.00000 0.00008 0.00008 -1.17607 D43 3.04325 0.00000 0.00000 0.00004 0.00004 3.04328 D44 -1.07669 0.00000 0.00000 0.00008 0.00008 -1.07661 D45 0.98024 0.00000 0.00000 0.00005 0.00005 0.98029 D46 -1.23419 0.00000 0.00000 0.00004 0.00004 -1.23415 D47 0.92906 0.00000 0.00000 0.00008 0.00008 0.92914 D48 2.98599 0.00000 0.00000 0.00005 0.00005 2.98604 D49 3.06746 0.00000 0.00000 -0.00038 -0.00038 3.06708 D50 0.94748 0.00000 0.00000 -0.00041 -0.00041 0.94707 D51 -1.10187 0.00000 0.00000 -0.00039 -0.00039 -1.10225 Item Value Threshold Converged? 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Job cpu time: 6 days 23 hours 14 minutes 11.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 17:16:25 2018.