Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496718/Gau-73202.inp" -scrdir="/scratch/9496718/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 73207. 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-r004-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M004 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -3.12283 -1.44303 0.44564 6 -3.06758 -0.4482 -0.00712 1 -3.44159 -0.5102 -1.03481 1 -3.73756 0.21831 0.54957 6 -1.62515 0.08054 0.03106 6 -0.6922 -0.92656 -0.67112 1 -1.09232 -1.09923 -1.6775 1 -0.77844 -1.88043 -0.13495 6 0.79498 -0.55673 -0.81664 1 0.91431 0.39111 -1.35177 1 1.27297 -1.32568 -1.43633 6 1.56361 -0.47576 0.49908 1 1.26317 0.36379 1.12429 1 1.49588 -1.40512 1.07179 6 -1.55147 1.48433 -0.58827 1 -1.80984 1.46047 -1.65277 1 -0.55104 1.91201 -0.4839 1 -2.25942 2.15837 -0.09108 8 -1.17712 0.13125 1.40524 1 -1.75779 0.72407 1.90165 8 2.99796 -0.34059 0.23106 8 3.31308 0.89556 -0.12527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0968 estimate D2E/DX2 ! ! R4 R(2,5) 1.5368 estimate D2E/DX2 ! ! R5 R(5,6) 1.542 estimate D2E/DX2 ! ! R6 R(5,15) 1.5361 estimate D2E/DX2 ! ! R7 R(5,19) 1.4463 estimate D2E/DX2 ! ! R8 R(6,7) 1.0967 estimate D2E/DX2 ! ! R9 R(6,8) 1.0976 estimate D2E/DX2 ! ! R10 R(6,9) 1.5394 estimate D2E/DX2 ! ! R11 R(9,10) 1.095 estimate D2E/DX2 ! ! R12 R(9,11) 1.0972 estimate D2E/DX2 ! ! R13 R(9,12) 1.5259 estimate D2E/DX2 ! ! R14 R(12,13) 1.089 estimate D2E/DX2 ! ! R15 R(12,14) 1.0938 estimate D2E/DX2 ! ! R16 R(12,21) 1.4654 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.093 estimate D2E/DX2 ! ! R19 R(15,18) 1.0967 estimate D2E/DX2 ! ! R20 R(19,20) 0.967 estimate D2E/DX2 ! ! R21 R(21,22) 1.3245 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6291 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1541 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.479 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.5781 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3008 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5891 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3826 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4524 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.0529 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.5968 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.5541 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.6442 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4558 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3136 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.0774 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4252 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.671 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.3213 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.0662 estimate D2E/DX2 ! ! A20 A(6,9,11) 107.8126 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.7005 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.4491 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.6967 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.7424 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.3876 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.0375 estimate D2E/DX2 ! ! A27 A(9,12,21) 109.891 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.715 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.6932 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.5771 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1306 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.2837 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3607 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4895 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5553 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.883 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8594 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6018 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.2571 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.2754 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.7188 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.514 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.9535 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -179.4899 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.9654 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.5671 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.9895 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 54.7806 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -59.3302 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 176.6773 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -68.4252 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 177.464 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.4715 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 171.9829 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 57.8721 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -66.1203 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.3053 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.6681 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.9268 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.3014 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.7252 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.5336 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.4923 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.4657 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.2756 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -60.1297 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -177.5545 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 60.9216 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -57.1973 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -173.46 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 66.5331 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 64.5898 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -51.673 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -171.6799 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 179.815 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 63.5522 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -56.4547 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -68.8059 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 56.054 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 170.6227 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 56.178 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -178.9621 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -64.3934 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 171.1482 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -63.9919 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 50.5768 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 77.5919 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -46.3613 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -162.549 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 -3.122828 -1.443026 0.445638 2 6 0 -3.067576 -0.448199 -0.007118 3 1 0 -3.441586 -0.510202 -1.034807 4 1 0 -3.737561 0.218312 0.549566 5 6 0 -1.625152 0.080536 0.031058 6 6 0 -0.692202 -0.926555 -0.671116 7 1 0 -1.092319 -1.099230 -1.677499 8 1 0 -0.778442 -1.880425 -0.134947 9 6 0 0.794977 -0.556727 -0.816639 10 1 0 0.914309 0.391111 -1.351769 11 1 0 1.272969 -1.325681 -1.436328 12 6 0 1.563610 -0.475762 0.499075 13 1 0 1.263166 0.363788 1.124290 14 1 0 1.495881 -1.405118 1.071791 15 6 0 -1.551472 1.484332 -0.588269 16 1 0 -1.809836 1.460468 -1.652771 17 1 0 -0.551044 1.912013 -0.483895 18 1 0 -2.259422 2.158374 -0.091080 19 8 0 -1.177118 0.131252 1.405237 20 1 0 -1.757794 0.724074 1.901650 21 8 0 2.997964 -0.340591 0.231059 22 8 0 3.313079 0.895563 -0.125270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094405 0.000000 3 H 1.778619 1.095387 0.000000 4 H 1.774469 1.096820 1.768777 0.000000 5 C 2.176270 1.536751 2.187344 2.179473 0.000000 6 C 2.724303 2.512393 2.804413 3.474910 1.541972 7 H 2.957849 2.667518 2.505806 3.700411 2.143578 8 H 2.454494 2.703284 3.127234 3.691834 2.142392 9 C 4.210471 3.947964 4.242432 4.796989 2.642294 10 H 4.784684 4.285783 4.459445 5.028402 2.908183 11 H 4.783158 4.653273 4.801380 5.606523 3.539742 12 C 4.785515 4.658849 5.235071 5.346653 3.270583 13 H 4.791877 4.549146 5.249786 5.035746 3.101253 14 H 4.661113 4.785904 5.442170 5.504286 3.609867 15 C 3.479590 2.524081 2.783899 2.770643 1.536111 16 H 3.815435 2.816575 2.632115 3.179523 2.184857 17 H 4.328324 3.482937 3.811281 3.753739 2.184764 18 H 3.742141 2.730272 3.067479 2.521738 2.175920 19 O 2.680479 2.429885 3.390146 2.701041 1.446262 20 H 2.946118 2.594831 3.602967 2.450184 1.982637 21 O 6.222982 6.071168 6.564982 6.766174 4.646563 22 O 6.871378 6.521688 6.959090 7.115167 5.007478 6 7 8 9 10 6 C 0.000000 7 H 1.096685 0.000000 8 H 1.097626 1.757342 0.000000 9 C 1.539367 2.144126 2.166224 0.000000 10 H 2.186415 2.520669 3.083170 1.094989 0.000000 11 H 2.146334 2.388311 2.491911 1.097170 1.755894 12 C 2.580940 3.490007 2.803617 1.525928 2.144454 13 H 2.951598 3.941922 3.284864 2.198580 2.500663 14 H 2.838037 3.788264 2.618144 2.185681 3.072183 15 C 2.560778 2.841133 3.482049 3.118316 2.803237 16 H 2.812584 2.658476 3.811710 3.399006 2.941954 17 H 2.848236 3.284091 3.815241 2.831460 2.283333 18 H 3.508476 3.806683 4.301991 4.150610 3.845143 19 O 2.380198 3.320322 2.564752 3.049460 3.470256 20 H 3.237157 4.071560 3.448227 3.942865 4.223237 21 O 3.843774 4.576958 4.094666 2.448987 2.717048 22 O 4.433998 5.078991 4.944365 2.987972 2.740961 11 12 13 14 15 11 H 0.000000 12 C 2.133687 0.000000 13 H 3.067762 1.089038 0.000000 14 H 2.519258 1.093752 1.784920 0.000000 15 C 4.073431 3.837710 3.480038 4.515648 0.000000 16 H 4.160909 4.445173 4.284637 5.153890 1.095667 17 H 3.836250 3.337583 2.876563 4.196834 1.093006 18 H 5.140634 4.680014 4.135975 5.305944 1.096687 19 O 4.024931 2.949777 2.467385 3.101055 2.438244 20 H 4.952688 3.799809 3.140110 3.975994 2.611562 21 O 2.593490 1.465427 2.074496 2.023932 4.969810 22 O 3.288593 2.308892 2.458928 3.166749 4.921877 16 17 18 19 20 16 H 0.000000 17 H 1.776154 0.000000 18 H 1.768638 1.770184 0.000000 19 O 3.393900 2.670561 2.742183 0.000000 20 H 3.630275 2.925452 2.505957 0.966979 0.000000 21 O 5.468781 4.263900 5.829983 4.362641 5.151856 22 O 5.375559 4.011637 5.713898 4.805049 5.463659 21 22 21 O 0.000000 22 O 1.324517 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 -3.122828 -1.443026 0.445638 2 6 0 -3.067576 -0.448199 -0.007118 3 1 0 -3.441586 -0.510202 -1.034807 4 1 0 -3.737561 0.218312 0.549566 5 6 0 -1.625152 0.080536 0.031058 6 6 0 -0.692202 -0.926555 -0.671116 7 1 0 -1.092319 -1.099230 -1.677499 8 1 0 -0.778442 -1.880425 -0.134947 9 6 0 0.794977 -0.556727 -0.816639 10 1 0 0.914309 0.391111 -1.351769 11 1 0 1.272969 -1.325681 -1.436328 12 6 0 1.563610 -0.475762 0.499075 13 1 0 1.263166 0.363788 1.124290 14 1 0 1.495881 -1.405118 1.071791 15 6 0 -1.551472 1.484332 -0.588269 16 1 0 -1.809836 1.460468 -1.652771 17 1 0 -0.551044 1.912013 -0.483895 18 1 0 -2.259422 2.158374 -0.091080 19 8 0 -1.177118 0.131252 1.405237 20 1 0 -1.757794 0.724074 1.901650 21 8 0 2.997964 -0.340591 0.231059 22 8 0 3.313079 0.895563 -0.125270 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2924593 0.7401318 0.7270674 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 487.4149464166 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 = 487.4000405551 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-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) = -462.044656662 A.U. after 19 cycles NFock= 19 Conv=0.45D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36293 -19.31494 -19.26037 -10.35979 -10.34136 Alpha occ. eigenvalues -- -10.29717 -10.29683 -10.28643 -10.28575 -1.28193 Alpha occ. eigenvalues -- -1.13101 -0.97632 -0.91258 -0.86103 -0.80042 Alpha occ. eigenvalues -- -0.77813 -0.71588 -0.66496 -0.60602 -0.59788 Alpha occ. eigenvalues -- -0.58340 -0.57565 -0.56034 -0.53541 -0.51706 Alpha occ. eigenvalues -- -0.50339 -0.49905 -0.48979 -0.45920 -0.45241 Alpha occ. eigenvalues -- -0.44759 -0.44479 -0.42747 -0.40351 -0.37115 Alpha occ. eigenvalues -- -0.36117 -0.35749 Alpha virt. eigenvalues -- 0.02430 0.03333 0.03695 0.04037 0.05226 Alpha virt. eigenvalues -- 0.05397 0.05632 0.05686 0.06299 0.07697 Alpha virt. eigenvalues -- 0.07827 0.07938 0.08629 0.09887 0.10579 Alpha virt. eigenvalues -- 0.10980 0.11366 0.11541 0.12054 0.12383 Alpha virt. eigenvalues -- 0.13146 0.13342 0.13825 0.14173 0.14238 Alpha virt. eigenvalues -- 0.14647 0.15079 0.15240 0.15622 0.15790 Alpha virt. eigenvalues -- 0.16658 0.16991 0.18093 0.18746 0.18915 Alpha virt. eigenvalues -- 0.19230 0.19837 0.20809 0.21726 0.22019 Alpha virt. eigenvalues -- 0.22405 0.22574 0.23009 0.23129 0.23417 Alpha virt. eigenvalues -- 0.24164 0.24554 0.25175 0.25504 0.25679 Alpha virt. eigenvalues -- 0.26200 0.26830 0.27100 0.27860 0.28264 Alpha virt. eigenvalues -- 0.28696 0.28960 0.29459 0.29717 0.30592 Alpha virt. eigenvalues -- 0.31087 0.31752 0.32001 0.32287 0.33282 Alpha virt. eigenvalues -- 0.33669 0.34448 0.35036 0.35229 0.35818 Alpha virt. eigenvalues -- 0.36119 0.36636 0.36833 0.37357 0.37671 Alpha virt. eigenvalues -- 0.38170 0.38661 0.38787 0.39054 0.39515 Alpha virt. eigenvalues -- 0.39895 0.40539 0.40654 0.40937 0.41549 Alpha virt. eigenvalues -- 0.41748 0.42573 0.43274 0.43627 0.44392 Alpha virt. eigenvalues -- 0.44950 0.45161 0.45571 0.45821 0.46294 Alpha virt. eigenvalues -- 0.46518 0.47000 0.47279 0.47791 0.48082 Alpha virt. eigenvalues -- 0.49174 0.49516 0.49864 0.50472 0.51004 Alpha virt. eigenvalues -- 0.51888 0.52616 0.53144 0.53435 0.53833 Alpha virt. eigenvalues -- 0.54002 0.54639 0.55020 0.55816 0.56014 Alpha virt. eigenvalues -- 0.56652 0.56925 0.57527 0.57993 0.59016 Alpha virt. eigenvalues -- 0.59594 0.59681 0.60912 0.61643 0.61766 Alpha virt. eigenvalues -- 0.62414 0.62555 0.63047 0.64248 0.65137 Alpha virt. eigenvalues -- 0.65275 0.65507 0.66688 0.67140 0.68085 Alpha virt. eigenvalues -- 0.68526 0.69180 0.69896 0.70318 0.71525 Alpha virt. eigenvalues -- 0.71759 0.73012 0.73377 0.73558 0.74992 Alpha virt. eigenvalues -- 0.75763 0.75808 0.76412 0.76953 0.77165 Alpha virt. eigenvalues -- 0.77973 0.78578 0.79918 0.80544 0.81226 Alpha virt. eigenvalues -- 0.81665 0.81924 0.82878 0.83393 0.83503 Alpha virt. eigenvalues -- 0.84237 0.84755 0.85181 0.85873 0.86398 Alpha virt. eigenvalues -- 0.86785 0.87162 0.87667 0.87858 0.88791 Alpha virt. eigenvalues -- 0.89358 0.89980 0.90714 0.91302 0.91722 Alpha virt. eigenvalues -- 0.92097 0.92748 0.93720 0.93979 0.94628 Alpha virt. eigenvalues -- 0.95165 0.95397 0.95958 0.96393 0.97454 Alpha virt. eigenvalues -- 0.97881 0.98478 0.99130 0.99751 1.00231 Alpha virt. eigenvalues -- 1.00896 1.01429 1.02072 1.02834 1.03306 Alpha virt. eigenvalues -- 1.04066 1.04514 1.05142 1.06289 1.07097 Alpha virt. eigenvalues -- 1.07724 1.08255 1.08359 1.08968 1.09902 Alpha virt. eigenvalues -- 1.11087 1.11330 1.12030 1.12720 1.12991 Alpha virt. eigenvalues -- 1.13585 1.14514 1.15306 1.15537 1.16247 Alpha virt. eigenvalues -- 1.17606 1.18256 1.18844 1.19328 1.20057 Alpha virt. eigenvalues -- 1.20760 1.21889 1.22548 1.22679 1.23180 Alpha virt. eigenvalues -- 1.25196 1.25704 1.26572 1.26953 1.27502 Alpha virt. eigenvalues -- 1.27931 1.28873 1.29886 1.30431 1.30509 Alpha virt. eigenvalues -- 1.32234 1.32753 1.33354 1.34050 1.34541 Alpha virt. eigenvalues -- 1.34979 1.35882 1.36842 1.37397 1.38891 Alpha virt. eigenvalues -- 1.39748 1.39902 1.41279 1.41997 1.42861 Alpha virt. eigenvalues -- 1.43266 1.44062 1.45203 1.46425 1.46905 Alpha virt. eigenvalues -- 1.47419 1.47831 1.48299 1.48796 1.49582 Alpha virt. eigenvalues -- 1.50636 1.50945 1.51548 1.53137 1.53425 Alpha virt. eigenvalues -- 1.53734 1.54969 1.55572 1.55829 1.56332 Alpha virt. eigenvalues -- 1.56786 1.57063 1.58567 1.58798 1.59925 Alpha virt. eigenvalues -- 1.60341 1.60747 1.60872 1.61810 1.62470 Alpha virt. eigenvalues -- 1.63579 1.63733 1.64497 1.65557 1.65985 Alpha virt. eigenvalues -- 1.66414 1.66963 1.67732 1.68376 1.69442 Alpha virt. eigenvalues -- 1.70589 1.71011 1.71270 1.71956 1.72421 Alpha virt. eigenvalues -- 1.73722 1.74324 1.75470 1.75674 1.76467 Alpha virt. eigenvalues -- 1.77130 1.77395 1.77796 1.78842 1.79171 Alpha virt. eigenvalues -- 1.80063 1.80675 1.81803 1.82915 1.84334 Alpha virt. eigenvalues -- 1.85357 1.86326 1.86771 1.87246 1.88234 Alpha virt. eigenvalues -- 1.88475 1.89893 1.90621 1.91076 1.92468 Alpha virt. eigenvalues -- 1.93152 1.93894 1.94629 1.95250 1.96594 Alpha virt. eigenvalues -- 1.97527 1.98335 1.99100 1.99775 2.00674 Alpha virt. eigenvalues -- 2.01377 2.02455 2.03147 2.04188 2.04938 Alpha virt. eigenvalues -- 2.05990 2.06437 2.07734 2.09376 2.10264 Alpha virt. eigenvalues -- 2.10782 2.11642 2.12600 2.13493 2.13773 Alpha virt. eigenvalues -- 2.14787 2.15738 2.17017 2.17064 2.17770 Alpha virt. eigenvalues -- 2.19063 2.20076 2.21919 2.22190 2.22791 Alpha virt. eigenvalues -- 2.23167 2.24677 2.25827 2.27473 2.27697 Alpha virt. eigenvalues -- 2.28992 2.30266 2.31177 2.31713 2.32429 Alpha virt. eigenvalues -- 2.33736 2.33867 2.35300 2.35746 2.36627 Alpha virt. eigenvalues -- 2.39782 2.40800 2.42608 2.43761 2.45351 Alpha virt. eigenvalues -- 2.47779 2.48329 2.48996 2.49558 2.51751 Alpha virt. eigenvalues -- 2.53833 2.55982 2.57140 2.57569 2.59292 Alpha virt. eigenvalues -- 2.61734 2.63085 2.65899 2.67300 2.71140 Alpha virt. eigenvalues -- 2.71726 2.73180 2.75768 2.76913 2.78387 Alpha virt. eigenvalues -- 2.80641 2.82344 2.83131 2.85442 2.89043 Alpha virt. eigenvalues -- 2.90126 2.91545 2.92341 2.96439 2.98143 Alpha virt. eigenvalues -- 2.99733 3.01195 3.03485 3.03819 3.07029 Alpha virt. eigenvalues -- 3.10472 3.11706 3.13332 3.16844 3.19395 Alpha virt. eigenvalues -- 3.20532 3.22374 3.24161 3.27178 3.28722 Alpha virt. eigenvalues -- 3.29574 3.31354 3.33214 3.34273 3.34755 Alpha virt. eigenvalues -- 3.34998 3.35976 3.36842 3.39586 3.40690 Alpha virt. eigenvalues -- 3.42829 3.42971 3.45772 3.47020 3.47885 Alpha virt. eigenvalues -- 3.48577 3.49623 3.51264 3.52477 3.52644 Alpha virt. eigenvalues -- 3.53852 3.54722 3.55977 3.56973 3.58096 Alpha virt. eigenvalues -- 3.59836 3.60703 3.62196 3.63144 3.64000 Alpha virt. eigenvalues -- 3.64589 3.65813 3.67215 3.67501 3.69351 Alpha virt. eigenvalues -- 3.69670 3.70913 3.72229 3.73048 3.73707 Alpha virt. eigenvalues -- 3.74975 3.76280 3.77333 3.77818 3.79352 Alpha virt. eigenvalues -- 3.79936 3.80916 3.81850 3.83479 3.83849 Alpha virt. eigenvalues -- 3.84729 3.85693 3.87149 3.88540 3.90415 Alpha virt. eigenvalues -- 3.91362 3.91621 3.94617 3.95251 3.96191 Alpha virt. eigenvalues -- 3.96562 3.97658 3.98501 4.00328 4.01441 Alpha virt. eigenvalues -- 4.02067 4.03693 4.05247 4.05444 4.07648 Alpha virt. eigenvalues -- 4.08757 4.10079 4.10675 4.12099 4.13257 Alpha virt. eigenvalues -- 4.13528 4.14166 4.14864 4.17019 4.17998 Alpha virt. eigenvalues -- 4.19276 4.21593 4.21981 4.22985 4.25658 Alpha virt. eigenvalues -- 4.26262 4.27609 4.30478 4.31418 4.33652 Alpha virt. eigenvalues -- 4.34053 4.34950 4.36848 4.38958 4.39523 Alpha virt. eigenvalues -- 4.41079 4.42271 4.43332 4.45054 4.45959 Alpha virt. eigenvalues -- 4.48486 4.48522 4.48903 4.51071 4.52271 Alpha virt. eigenvalues -- 4.54382 4.55596 4.56313 4.57223 4.58752 Alpha virt. eigenvalues -- 4.60693 4.60866 4.63053 4.64574 4.66313 Alpha virt. eigenvalues -- 4.66641 4.67855 4.68940 4.71274 4.71674 Alpha virt. eigenvalues -- 4.72256 4.73528 4.75635 4.76285 4.77436 Alpha virt. eigenvalues -- 4.79988 4.82011 4.83452 4.84179 4.85962 Alpha virt. eigenvalues -- 4.86676 4.89090 4.89780 4.93460 4.94395 Alpha virt. eigenvalues -- 4.96260 4.99127 4.99810 5.00852 5.02852 Alpha virt. eigenvalues -- 5.03656 5.04935 5.07593 5.08711 5.09103 Alpha virt. eigenvalues -- 5.11152 5.12019 5.13444 5.14734 5.15704 Alpha virt. eigenvalues -- 5.16707 5.17484 5.19899 5.21852 5.22159 Alpha virt. eigenvalues -- 5.22894 5.24405 5.25183 5.26320 5.27433 Alpha virt. eigenvalues -- 5.28986 5.30814 5.31639 5.34267 5.35625 Alpha virt. eigenvalues -- 5.36307 5.39036 5.41606 5.42492 5.43156 Alpha virt. eigenvalues -- 5.43788 5.48729 5.49569 5.50280 5.52966 Alpha virt. eigenvalues -- 5.54349 5.56736 5.59344 5.60130 5.62737 Alpha virt. eigenvalues -- 5.64032 5.64943 5.68612 5.75322 5.77533 Alpha virt. eigenvalues -- 5.79397 5.81211 5.83055 5.84665 5.87077 Alpha virt. eigenvalues -- 5.89652 5.91711 5.92461 5.95882 5.97262 Alpha virt. eigenvalues -- 5.98512 6.00807 6.02539 6.05753 6.06536 Alpha virt. eigenvalues -- 6.09857 6.13733 6.18721 6.20767 6.21109 Alpha virt. eigenvalues -- 6.26898 6.34646 6.38382 6.44673 6.46739 Alpha virt. eigenvalues -- 6.49842 6.52937 6.54865 6.57674 6.60770 Alpha virt. eigenvalues -- 6.61446 6.64581 6.65844 6.68576 6.71579 Alpha virt. eigenvalues -- 6.72821 6.74842 6.75499 6.77081 6.77326 Alpha virt. eigenvalues -- 6.81332 6.87130 6.91265 6.94650 7.02470 Alpha virt. eigenvalues -- 7.07478 7.08164 7.14211 7.16477 7.18863 Alpha virt. eigenvalues -- 7.21500 7.27044 7.31300 7.36277 7.42105 Alpha virt. eigenvalues -- 7.53519 7.64758 7.76008 7.88507 7.94625 Alpha virt. eigenvalues -- 8.23255 8.34670 13.16168 14.56200 16.48988 Alpha virt. eigenvalues -- 17.13501 17.32430 17.61530 17.64937 18.41964 Alpha virt. eigenvalues -- 19.24809 Beta occ. eigenvalues -- -19.35407 -19.29804 -19.26037 -10.35979 -10.34169 Beta occ. eigenvalues -- -10.29716 -10.29656 -10.28643 -10.28575 -1.25328 Beta occ. eigenvalues -- -1.13101 -0.94676 -0.90883 -0.85514 -0.80036 Beta occ. eigenvalues -- -0.77181 -0.71150 -0.66320 -0.59790 -0.59117 Beta occ. eigenvalues -- -0.57485 -0.55631 -0.54800 -0.52146 -0.51527 Beta occ. eigenvalues -- -0.49849 -0.48849 -0.48055 -0.45798 -0.45055 Beta occ. eigenvalues -- -0.44590 -0.42663 -0.42154 -0.40241 -0.37014 Beta occ. eigenvalues -- -0.34240 Beta virt. eigenvalues -- -0.02600 0.02437 0.03342 0.03709 0.04057 Beta virt. eigenvalues -- 0.05234 0.05419 0.05648 0.05723 0.06362 Beta virt. eigenvalues -- 0.07720 0.07839 0.08069 0.08702 0.09908 Beta virt. eigenvalues -- 0.10602 0.11000 0.11384 0.11542 0.12075 Beta virt. eigenvalues -- 0.12423 0.13168 0.13438 0.13836 0.14210 Beta virt. eigenvalues -- 0.14345 0.14746 0.15066 0.15278 0.15799 Beta virt. eigenvalues -- 0.15881 0.16703 0.17067 0.18129 0.18872 Beta virt. eigenvalues -- 0.19015 0.19279 0.20003 0.20854 0.21803 Beta virt. eigenvalues -- 0.22046 0.22407 0.22614 0.23107 0.23436 Beta virt. eigenvalues -- 0.23690 0.24367 0.24618 0.25290 0.25631 Beta virt. eigenvalues -- 0.25877 0.26396 0.26958 0.27184 0.27887 Beta virt. eigenvalues -- 0.28299 0.28808 0.29022 0.29527 0.29837 Beta virt. eigenvalues -- 0.30624 0.31124 0.31778 0.32153 0.32351 Beta virt. eigenvalues -- 0.33309 0.33695 0.34493 0.35056 0.35259 Beta virt. eigenvalues -- 0.35884 0.36140 0.36648 0.36866 0.37384 Beta virt. eigenvalues -- 0.37685 0.38194 0.38721 0.38797 0.39069 Beta virt. eigenvalues -- 0.39553 0.39920 0.40578 0.40657 0.40953 Beta virt. eigenvalues -- 0.41591 0.41758 0.42631 0.43279 0.43675 Beta virt. eigenvalues -- 0.44409 0.44982 0.45229 0.45586 0.45847 Beta virt. eigenvalues -- 0.46294 0.46532 0.47039 0.47340 0.47809 Beta virt. eigenvalues -- 0.48120 0.49199 0.49530 0.49893 0.50504 Beta virt. eigenvalues -- 0.51013 0.51953 0.52629 0.53162 0.53486 Beta virt. eigenvalues -- 0.53854 0.54019 0.54670 0.55034 0.55838 Beta virt. eigenvalues -- 0.56043 0.56654 0.56936 0.57564 0.57995 Beta virt. eigenvalues -- 0.59078 0.59650 0.59749 0.60957 0.61685 Beta virt. eigenvalues -- 0.61788 0.62450 0.62591 0.63072 0.64350 Beta virt. eigenvalues -- 0.65173 0.65303 0.65534 0.66797 0.67182 Beta virt. eigenvalues -- 0.68157 0.68577 0.69206 0.69947 0.70345 Beta virt. eigenvalues -- 0.71568 0.71802 0.73049 0.73413 0.73604 Beta virt. eigenvalues -- 0.75049 0.75826 0.75968 0.76498 0.76992 Beta virt. eigenvalues -- 0.77214 0.78132 0.78802 0.80053 0.80640 Beta virt. eigenvalues -- 0.81307 0.81838 0.82126 0.83022 0.83430 Beta virt. eigenvalues -- 0.83625 0.84359 0.84850 0.85204 0.85973 Beta virt. eigenvalues -- 0.86412 0.86844 0.87336 0.87718 0.87911 Beta virt. eigenvalues -- 0.88871 0.89457 0.90141 0.90778 0.91358 Beta virt. eigenvalues -- 0.91765 0.92196 0.92828 0.93781 0.94037 Beta virt. eigenvalues -- 0.94677 0.95199 0.95490 0.96115 0.96417 Beta virt. eigenvalues -- 0.97516 0.97907 0.98530 0.99170 0.99835 Beta virt. eigenvalues -- 1.00271 1.01038 1.01520 1.02173 1.02901 Beta virt. eigenvalues -- 1.03392 1.04096 1.04567 1.05168 1.06401 Beta virt. eigenvalues -- 1.07257 1.07828 1.08359 1.08398 1.09076 Beta virt. eigenvalues -- 1.09943 1.11104 1.11466 1.12032 1.12778 Beta virt. eigenvalues -- 1.13145 1.13814 1.14547 1.15383 1.15581 Beta virt. eigenvalues -- 1.16334 1.17624 1.18314 1.18899 1.19339 Beta virt. eigenvalues -- 1.20088 1.20784 1.21947 1.22616 1.22727 Beta virt. eigenvalues -- 1.23201 1.25211 1.25776 1.26606 1.27012 Beta virt. eigenvalues -- 1.27576 1.27980 1.28928 1.29922 1.30479 Beta virt. eigenvalues -- 1.30559 1.32282 1.32913 1.33428 1.34099 Beta virt. eigenvalues -- 1.34571 1.35114 1.35903 1.36920 1.37644 Beta virt. eigenvalues -- 1.38934 1.39787 1.39971 1.41341 1.42030 Beta virt. eigenvalues -- 1.42876 1.43327 1.44099 1.45254 1.46434 Beta virt. eigenvalues -- 1.46953 1.47513 1.47879 1.48444 1.48836 Beta virt. eigenvalues -- 1.49638 1.50656 1.51093 1.51618 1.53171 Beta virt. eigenvalues -- 1.53444 1.53799 1.54989 1.55644 1.55977 Beta virt. eigenvalues -- 1.56379 1.56839 1.57163 1.58596 1.58890 Beta virt. eigenvalues -- 1.59971 1.60424 1.60762 1.60908 1.61921 Beta virt. eigenvalues -- 1.62522 1.63653 1.63787 1.64527 1.65593 Beta virt. eigenvalues -- 1.66010 1.66477 1.67010 1.67762 1.68427 Beta virt. eigenvalues -- 1.69497 1.70637 1.71091 1.71302 1.72044 Beta virt. eigenvalues -- 1.72472 1.73868 1.74380 1.75519 1.75748 Beta virt. eigenvalues -- 1.76563 1.77209 1.77463 1.77828 1.78867 Beta virt. eigenvalues -- 1.79288 1.80089 1.80698 1.81854 1.82969 Beta virt. eigenvalues -- 1.84447 1.85430 1.86389 1.86815 1.87324 Beta virt. eigenvalues -- 1.88338 1.88508 1.89983 1.90777 1.91227 Beta virt. eigenvalues -- 1.92545 1.93414 1.93936 1.94779 1.95474 Beta virt. eigenvalues -- 1.96778 1.97671 1.98477 1.99304 1.99939 Beta virt. eigenvalues -- 2.00821 2.01472 2.02621 2.03467 2.04376 Beta virt. eigenvalues -- 2.05044 2.06167 2.06584 2.07982 2.09438 Beta virt. eigenvalues -- 2.10450 2.11102 2.12547 2.13110 2.13779 Beta virt. eigenvalues -- 2.14058 2.14953 2.15957 2.17128 2.17241 Beta virt. eigenvalues -- 2.18288 2.19458 2.20396 2.22123 2.22286 Beta virt. eigenvalues -- 2.23012 2.23953 2.24930 2.26611 2.27617 Beta virt. eigenvalues -- 2.27956 2.29378 2.30450 2.31355 2.31806 Beta virt. eigenvalues -- 2.32559 2.34042 2.34423 2.35582 2.36095 Beta virt. eigenvalues -- 2.36907 2.39986 2.40942 2.42962 2.43864 Beta virt. eigenvalues -- 2.45551 2.48155 2.48449 2.49178 2.49660 Beta virt. eigenvalues -- 2.51960 2.53998 2.56172 2.57318 2.57831 Beta virt. eigenvalues -- 2.59525 2.62161 2.63170 2.65993 2.67568 Beta virt. eigenvalues -- 2.71362 2.71924 2.73461 2.76038 2.77333 Beta virt. eigenvalues -- 2.78480 2.80940 2.82519 2.83301 2.85553 Beta virt. eigenvalues -- 2.89430 2.90323 2.91785 2.92878 2.96744 Beta virt. eigenvalues -- 2.98263 2.99991 3.01621 3.03693 3.03911 Beta virt. eigenvalues -- 3.07133 3.10597 3.11865 3.13369 3.18172 Beta virt. eigenvalues -- 3.19614 3.20867 3.22986 3.24241 3.27423 Beta virt. eigenvalues -- 3.28915 3.29695 3.31386 3.33327 3.34368 Beta virt. eigenvalues -- 3.34925 3.35088 3.36230 3.36961 3.39638 Beta virt. eigenvalues -- 3.40803 3.42980 3.43065 3.45892 3.47094 Beta virt. eigenvalues -- 3.47907 3.48621 3.49705 3.51367 3.52500 Beta virt. eigenvalues -- 3.52683 3.53865 3.54750 3.55999 3.57040 Beta virt. eigenvalues -- 3.58102 3.59874 3.60748 3.62244 3.63165 Beta virt. eigenvalues -- 3.64014 3.64595 3.65831 3.67258 3.67530 Beta virt. eigenvalues -- 3.69377 3.69743 3.71000 3.72269 3.73065 Beta virt. eigenvalues -- 3.73748 3.74989 3.76330 3.77365 3.77922 Beta virt. eigenvalues -- 3.79429 3.79967 3.80955 3.81886 3.83518 Beta virt. eigenvalues -- 3.83895 3.84750 3.85713 3.87189 3.88594 Beta virt. eigenvalues -- 3.90479 3.91396 3.91653 3.94639 3.95301 Beta virt. eigenvalues -- 3.96211 3.96623 3.97908 3.98579 4.00405 Beta virt. eigenvalues -- 4.01454 4.02147 4.03767 4.05302 4.05476 Beta virt. eigenvalues -- 4.07787 4.08766 4.10237 4.10745 4.12157 Beta virt. eigenvalues -- 4.13303 4.13600 4.14298 4.14896 4.17122 Beta virt. eigenvalues -- 4.18049 4.19382 4.21760 4.22017 4.23227 Beta virt. eigenvalues -- 4.25771 4.26353 4.27748 4.31044 4.32795 Beta virt. eigenvalues -- 4.33853 4.34418 4.35304 4.36942 4.39627 Beta virt. eigenvalues -- 4.39993 4.41124 4.42407 4.43864 4.45547 Beta virt. eigenvalues -- 4.46166 4.48556 4.48878 4.49164 4.51203 Beta virt. eigenvalues -- 4.52560 4.54542 4.55828 4.56612 4.57253 Beta virt. eigenvalues -- 4.58888 4.60838 4.61285 4.63343 4.64664 Beta virt. eigenvalues -- 4.66385 4.66855 4.67874 4.69126 4.71315 Beta virt. eigenvalues -- 4.71990 4.72381 4.73616 4.75670 4.76312 Beta virt. eigenvalues -- 4.77496 4.80322 4.82594 4.83510 4.84228 Beta virt. eigenvalues -- 4.86060 4.86727 4.89151 4.89823 4.93494 Beta virt. eigenvalues -- 4.94428 4.96338 4.99163 4.99853 5.00964 Beta virt. eigenvalues -- 5.02904 5.03705 5.04999 5.07652 5.08749 Beta virt. eigenvalues -- 5.09137 5.11217 5.12067 5.13458 5.14768 Beta virt. eigenvalues -- 5.15773 5.16818 5.17512 5.19922 5.21937 Beta virt. eigenvalues -- 5.22228 5.22940 5.24425 5.25213 5.26361 Beta virt. eigenvalues -- 5.27456 5.29049 5.30834 5.31696 5.34306 Beta virt. eigenvalues -- 5.35667 5.36339 5.39053 5.41704 5.42511 Beta virt. eigenvalues -- 5.43182 5.43823 5.48747 5.49606 5.50321 Beta virt. eigenvalues -- 5.53009 5.54390 5.56770 5.59514 5.60194 Beta virt. eigenvalues -- 5.62901 5.64098 5.65010 5.69115 5.75371 Beta virt. eigenvalues -- 5.77820 5.79408 5.81234 5.83162 5.84824 Beta virt. eigenvalues -- 5.87807 5.89942 5.92485 5.93603 5.96096 Beta virt. eigenvalues -- 5.97505 5.98803 6.01161 6.02590 6.06280 Beta virt. eigenvalues -- 6.06760 6.10240 6.14150 6.20042 6.23209 Beta virt. eigenvalues -- 6.24542 6.30043 6.35240 6.38901 6.46757 Beta virt. eigenvalues -- 6.48460 6.50619 6.53563 6.54986 6.59662 Beta virt. eigenvalues -- 6.61056 6.63157 6.64629 6.66989 6.69164 Beta virt. eigenvalues -- 6.71816 6.73269 6.74998 6.77082 6.81252 Beta virt. eigenvalues -- 6.81999 6.82541 6.88642 6.94743 6.97646 Beta virt. eigenvalues -- 7.02512 7.08384 7.11695 7.15482 7.16917 Beta virt. eigenvalues -- 7.20031 7.24425 7.27071 7.32716 7.36402 Beta virt. eigenvalues -- 7.45129 7.53536 7.64777 7.77018 7.89768 Beta virt. eigenvalues -- 7.94642 8.24260 8.34676 13.19146 14.57624 Beta virt. eigenvalues -- 16.48991 17.13517 17.32436 17.61531 17.64938 Beta virt. eigenvalues -- 18.41963 19.24812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409289 0.486025 0.013136 -0.013447 -0.030171 -0.041307 2 C 0.486025 6.992570 0.481304 0.414015 -0.354643 -0.103204 3 H 0.013136 0.481304 0.355830 0.011505 -0.039576 -0.023654 4 H -0.013447 0.414015 0.011505 0.366124 -0.047622 0.009579 5 C -0.030171 -0.354643 -0.039576 -0.047622 5.764058 -0.522042 6 C -0.041307 -0.103204 -0.023654 0.009579 -0.522042 6.607665 7 H -0.022905 -0.041215 -0.009532 0.002953 -0.036834 0.420270 8 H -0.033301 -0.152300 -0.018515 -0.001862 -0.166126 0.515093 9 C 0.009137 0.024901 0.007280 -0.000187 0.223016 -0.154343 10 H -0.000045 -0.007102 -0.000096 -0.000524 0.008940 0.000361 11 H 0.001399 0.017617 0.002423 0.000496 -0.009488 -0.210141 12 C -0.000286 -0.006149 0.000516 -0.000727 -0.033446 0.065948 13 H -0.001042 -0.000110 0.000512 0.000192 0.002862 -0.021875 14 H -0.000163 -0.002856 -0.000248 -0.000385 -0.009633 0.007876 15 C -0.005733 -0.112029 -0.022320 -0.021274 -0.340870 0.046459 16 H -0.001906 -0.042872 -0.010581 -0.000819 -0.008909 0.026722 17 H 0.001798 0.016855 0.002653 -0.003359 -0.048724 -0.086477 18 H -0.002848 -0.042969 -0.004974 -0.005929 -0.079463 0.022696 19 O 0.014222 0.046816 -0.000778 0.001035 -0.517097 0.112071 20 H 0.007716 -0.016074 -0.001983 -0.005444 0.032775 -0.026054 21 O 0.000098 0.001347 0.000104 0.000072 0.004297 0.004421 22 O -0.000137 -0.001437 -0.000054 -0.000087 -0.004794 0.007961 7 8 9 10 11 12 1 H -0.022905 -0.033301 0.009137 -0.000045 0.001399 -0.000286 2 C -0.041215 -0.152300 0.024901 -0.007102 0.017617 -0.006149 3 H -0.009532 -0.018515 0.007280 -0.000096 0.002423 0.000516 4 H 0.002953 -0.001862 -0.000187 -0.000524 0.000496 -0.000727 5 C -0.036834 -0.166126 0.223016 0.008940 -0.009488 -0.033446 6 C 0.420270 0.515093 -0.154343 0.000361 -0.210141 0.065948 7 H 0.636040 0.025111 -0.170948 0.014202 -0.085337 0.013066 8 H 0.025111 0.617804 -0.136175 -0.003264 -0.048900 -0.020074 9 C -0.170948 -0.136175 5.884997 0.377576 0.462455 -0.071690 10 H 0.014202 -0.003264 0.377576 0.510696 -0.085186 0.060863 11 H -0.085337 -0.048900 0.462455 -0.085186 0.821758 -0.078886 12 C 0.013066 -0.020074 -0.071690 0.060863 -0.078886 5.825994 13 H 0.003815 0.002018 0.041039 -0.031813 0.014156 0.253777 14 H 0.002911 -0.018225 -0.008041 0.028261 -0.048625 0.332686 15 C -0.019678 0.064223 -0.066907 0.004699 0.006464 -0.013292 16 H -0.000753 0.011153 -0.006388 -0.004257 -0.002013 -0.004683 17 H -0.006952 -0.003487 0.001639 0.002115 0.004027 0.012561 18 H 0.001882 0.004477 -0.000150 0.005635 -0.000660 0.001293 19 O 0.010479 0.022359 -0.058354 -0.004935 0.000648 -0.016913 20 H -0.001030 -0.002803 0.004828 0.000864 0.000494 0.000023 21 O -0.000851 0.002118 0.008611 -0.003212 -0.009025 -0.068067 22 O 0.002497 -0.001062 0.025669 -0.006029 -0.022060 -0.083554 13 14 15 16 17 18 1 H -0.001042 -0.000163 -0.005733 -0.001906 0.001798 -0.002848 2 C -0.000110 -0.002856 -0.112029 -0.042872 0.016855 -0.042969 3 H 0.000512 -0.000248 -0.022320 -0.010581 0.002653 -0.004974 4 H 0.000192 -0.000385 -0.021274 -0.000819 -0.003359 -0.005929 5 C 0.002862 -0.009633 -0.340870 -0.008909 -0.048724 -0.079463 6 C -0.021875 0.007876 0.046459 0.026722 -0.086477 0.022696 7 H 0.003815 0.002911 -0.019678 -0.000753 -0.006952 0.001882 8 H 0.002018 -0.018225 0.064223 0.011153 -0.003487 0.004477 9 C 0.041039 -0.008041 -0.066907 -0.006388 0.001639 -0.000150 10 H -0.031813 0.028261 0.004699 -0.004257 0.002115 0.005635 11 H 0.014156 -0.048625 0.006464 -0.002013 0.004027 -0.000660 12 C 0.253777 0.332686 -0.013292 -0.004683 0.012561 0.001293 13 H 0.481496 -0.092684 0.005367 -0.001188 0.000004 -0.001408 14 H -0.092684 0.524342 -0.002213 0.000353 -0.000299 0.000361 15 C 0.005367 -0.002213 6.485719 0.391821 0.375462 0.473791 16 H -0.001188 0.000353 0.391821 0.360231 -0.038729 0.016050 17 H 0.000004 -0.000299 0.375462 -0.038729 0.463161 -0.021429 18 H -0.001408 0.000361 0.473791 0.016050 -0.021429 0.392764 19 O 0.022773 -0.004496 0.098630 0.001636 0.014430 -0.000339 20 H 0.000050 0.000834 0.010664 -0.001660 0.014964 -0.001474 21 O -0.043030 0.060712 -0.001342 0.000090 -0.001754 -0.000181 22 O 0.017706 0.004072 -0.000324 0.000798 -0.001712 0.000109 19 20 21 22 1 H 0.014222 0.007716 0.000098 -0.000137 2 C 0.046816 -0.016074 0.001347 -0.001437 3 H -0.000778 -0.001983 0.000104 -0.000054 4 H 0.001035 -0.005444 0.000072 -0.000087 5 C -0.517097 0.032775 0.004297 -0.004794 6 C 0.112071 -0.026054 0.004421 0.007961 7 H 0.010479 -0.001030 -0.000851 0.002497 8 H 0.022359 -0.002803 0.002118 -0.001062 9 C -0.058354 0.004828 0.008611 0.025669 10 H -0.004935 0.000864 -0.003212 -0.006029 11 H 0.000648 0.000494 -0.009025 -0.022060 12 C -0.016913 0.000023 -0.068067 -0.083554 13 H 0.022773 0.000050 -0.043030 0.017706 14 H -0.004496 0.000834 0.060712 0.004072 15 C 0.098630 0.010664 -0.001342 -0.000324 16 H 0.001636 -0.001660 0.000090 0.000798 17 H 0.014430 0.014964 -0.001754 -0.001712 18 H -0.000339 -0.001474 -0.000181 0.000109 19 O 8.815738 0.165027 0.002444 0.000255 20 H 0.165027 0.749261 -0.000555 0.000187 21 O 0.002444 -0.000555 8.497153 -0.222922 22 O 0.000255 0.000187 -0.222922 8.634016 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003091 0.006073 0.002616 -0.001528 -0.006778 -0.001494 2 C 0.006073 0.026409 0.008968 -0.004663 -0.022375 -0.003281 3 H 0.002616 0.008968 0.005016 -0.002104 -0.008602 -0.001662 4 H -0.001528 -0.004663 -0.002104 0.001997 0.003877 0.001864 5 C -0.006778 -0.022375 -0.008602 0.003877 0.020426 0.008905 6 C -0.001494 -0.003281 -0.001662 0.001864 0.008905 0.054770 7 H -0.003816 -0.017733 -0.005928 0.000972 0.022270 0.018054 8 H -0.002616 -0.014051 -0.003079 0.000398 0.015103 0.011706 9 C 0.002320 0.009151 0.002273 -0.000152 -0.028933 0.015318 10 H 0.000323 0.002900 0.000727 -0.000087 -0.004217 -0.002778 11 H 0.000520 0.005520 0.001074 -0.000033 -0.001698 -0.078166 12 C 0.000280 0.002758 0.000386 -0.000069 -0.000245 -0.006240 13 H -0.000189 -0.001426 -0.000252 0.000042 0.001648 0.003953 14 H 0.000174 0.001504 0.000203 0.000001 -0.001658 -0.007850 15 C 0.000181 -0.001937 -0.000037 -0.000159 0.004737 -0.008749 16 H -0.000213 -0.002382 -0.000813 0.000196 0.000487 -0.000261 17 H 0.000219 0.002241 0.000536 -0.000154 0.001237 -0.000636 18 H 0.000149 0.001514 0.000389 0.000026 -0.000768 -0.000292 19 O -0.000001 -0.002573 -0.000442 0.000123 0.002076 -0.001187 20 H 0.000642 0.003445 0.000674 -0.000449 -0.003170 -0.001520 21 O 0.000002 0.000003 0.000029 -0.000004 0.000729 -0.008330 22 O -0.000007 -0.000028 -0.000057 0.000017 -0.001966 0.009502 7 8 9 10 11 12 1 H -0.003816 -0.002616 0.002320 0.000323 0.000520 0.000280 2 C -0.017733 -0.014051 0.009151 0.002900 0.005520 0.002758 3 H -0.005928 -0.003079 0.002273 0.000727 0.001074 0.000386 4 H 0.000972 0.000398 -0.000152 -0.000087 -0.000033 -0.000069 5 C 0.022270 0.015103 -0.028933 -0.004217 -0.001698 -0.000245 6 C 0.018054 0.011706 0.015318 -0.002778 -0.078166 -0.006240 7 H 0.048564 0.022364 -0.043215 -0.009431 -0.026221 -0.004290 8 H 0.022364 0.029850 -0.027825 -0.002795 -0.022592 -0.004643 9 C -0.043215 -0.027825 0.083867 0.003428 -0.003713 -0.007308 10 H -0.009431 -0.002795 0.003428 0.001563 0.009241 -0.001655 11 H -0.026221 -0.022592 -0.003713 0.009241 0.096495 0.013796 12 C -0.004290 -0.004643 -0.007308 -0.001655 0.013796 -0.032826 13 H 0.002302 0.002523 -0.001575 0.001988 -0.009277 0.010527 14 H -0.002280 -0.003945 0.001429 -0.000272 0.008415 0.009635 15 C 0.000809 -0.000081 0.008569 0.001310 -0.000392 0.001703 16 H 0.001701 0.000856 0.001080 -0.000517 -0.000650 -0.000003 17 H -0.002524 -0.001511 -0.000734 0.001136 0.001786 -0.000149 18 H -0.000520 -0.000205 -0.000175 0.000065 0.000120 -0.000051 19 O 0.001224 0.001306 0.002881 0.000543 -0.001293 0.001373 20 H -0.001098 -0.000978 0.000090 0.000296 0.000473 0.000967 21 O -0.001446 -0.000828 -0.014903 -0.001028 0.029186 -0.013470 22 O 0.001178 0.000528 0.001997 0.000678 -0.015072 0.017043 13 14 15 16 17 18 1 H -0.000189 0.000174 0.000181 -0.000213 0.000219 0.000149 2 C -0.001426 0.001504 -0.001937 -0.002382 0.002241 0.001514 3 H -0.000252 0.000203 -0.000037 -0.000813 0.000536 0.000389 4 H 0.000042 0.000001 -0.000159 0.000196 -0.000154 0.000026 5 C 0.001648 -0.001658 0.004737 0.000487 0.001237 -0.000768 6 C 0.003953 -0.007850 -0.008749 -0.000261 -0.000636 -0.000292 7 H 0.002302 -0.002280 0.000809 0.001701 -0.002524 -0.000520 8 H 0.002523 -0.003945 -0.000081 0.000856 -0.001511 -0.000205 9 C -0.001575 0.001429 0.008569 0.001080 -0.000734 -0.000175 10 H 0.001988 -0.000272 0.001310 -0.000517 0.001136 0.000065 11 H -0.009277 0.008415 -0.000392 -0.000650 0.001786 0.000120 12 C 0.010527 0.009635 0.001703 -0.000003 -0.000149 -0.000051 13 H -0.004515 0.000063 -0.001051 0.000107 -0.000426 -0.000039 14 H 0.000063 0.001027 0.000075 -0.000073 0.000364 -0.000017 15 C -0.001051 0.000075 -0.002519 0.000333 -0.001738 0.000052 16 H 0.000107 -0.000073 0.000333 0.001166 -0.000884 -0.000220 17 H -0.000426 0.000364 -0.001738 -0.000884 0.000742 0.000415 18 H -0.000039 -0.000017 0.000052 -0.000220 0.000415 -0.000930 19 O -0.001256 0.000011 -0.001020 0.000238 -0.000625 0.000224 20 H -0.000372 0.000254 -0.000677 -0.000235 0.000508 0.000278 21 O 0.003409 -0.005029 -0.000029 0.000003 0.000005 0.000003 22 O -0.009912 0.002192 0.000519 0.000080 0.000265 -0.000025 19 20 21 22 1 H -0.000001 0.000642 0.000002 -0.000007 2 C -0.002573 0.003445 0.000003 -0.000028 3 H -0.000442 0.000674 0.000029 -0.000057 4 H 0.000123 -0.000449 -0.000004 0.000017 5 C 0.002076 -0.003170 0.000729 -0.001966 6 C -0.001187 -0.001520 -0.008330 0.009502 7 H 0.001224 -0.001098 -0.001446 0.001178 8 H 0.001306 -0.000978 -0.000828 0.000528 9 C 0.002881 0.000090 -0.014903 0.001997 10 H 0.000543 0.000296 -0.001028 0.000678 11 H -0.001293 0.000473 0.029186 -0.015072 12 C 0.001373 0.000967 -0.013470 0.017043 13 H -0.001256 -0.000372 0.003409 -0.009912 14 H 0.000011 0.000254 -0.005029 0.002192 15 C -0.001020 -0.000677 -0.000029 0.000519 16 H 0.000238 -0.000235 0.000003 0.000080 17 H -0.000625 0.000508 0.000005 0.000265 18 H 0.000224 0.000278 0.000003 -0.000025 19 O -0.000666 -0.000945 -0.000040 -0.000086 20 H -0.000945 0.002145 -0.000131 0.000065 21 O -0.000040 -0.000131 0.450451 -0.147948 22 O -0.000086 0.000065 -0.147948 0.846355 Mulliken charges and spin densities: 1 2 1 H 0.210469 -0.000051 2 C -1.598490 0.000038 3 H 0.257049 -0.000086 4 H 0.295696 0.000110 5 C 2.213491 0.001088 6 C -0.658024 0.001627 7 H 0.262811 0.000935 8 H 0.341737 -0.000517 9 C -0.397966 0.003871 10 H 0.132253 0.001419 11 H 0.268383 0.007518 12 C -0.168961 -0.012483 13 H 0.347381 -0.003728 14 H 0.225459 0.004223 15 C -1.357318 -0.000099 16 H 0.315905 -0.000004 17 H 0.303251 0.000072 18 H 0.242765 -0.000007 19 O -0.725653 -0.000133 20 H 0.069391 0.000261 21 O -0.230530 0.290632 22 O -0.349097 0.705315 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.835277 0.000011 5 C 2.213491 0.001088 6 C -0.053476 0.002045 9 C 0.002670 0.012808 12 C 0.403879 -0.011989 15 C -0.495398 -0.000038 19 O -0.656262 0.000129 21 O -0.230530 0.290632 22 O -0.349097 0.705315 Electronic spatial extent (au): = 1667.7511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2584 Y= -0.4584 Z= -0.2510 Tot= 4.2903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2770 YY= -55.0321 ZZ= -54.2343 XY= -4.8287 XZ= 0.0763 YZ= 1.9975 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0959 YY= 3.1490 ZZ= 3.9469 XY= -4.8287 XZ= 0.0763 YZ= 1.9975 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.8901 YYY= -0.5819 ZZZ= 7.4738 XYY= 2.3416 XXY= -3.1560 XXZ= 9.1900 XZZ= 2.8907 YZZ= 4.5632 YYZ= 4.9185 XYZ= -3.7780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1729.1591 YYYY= -302.6632 ZZZZ= -235.8823 XXXY= -31.5515 XXXZ= -11.1214 YYYX= 0.1539 YYYZ= 0.4098 ZZZX= -10.4977 ZZZY= 11.5865 XXYY= -313.4915 XXZZ= -281.6550 YYZZ= -87.9560 XXYZ= 12.2588 YYXZ= -6.7034 ZZXY= -7.8416 N-N= 4.874000405551D+02 E-N=-2.054849585504D+03 KE= 4.590193141157D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00403 -0.00144 -0.00134 2 C(13) -0.00005 -0.06012 -0.02145 -0.02006 3 H(1) 0.00001 0.05555 0.01982 0.01853 4 H(1) 0.00001 0.04843 0.01728 0.01616 5 C(13) 0.00001 0.00799 0.00285 0.00267 6 C(13) -0.00055 -0.61898 -0.22087 -0.20647 7 H(1) 0.00027 1.21318 0.43289 0.40467 8 H(1) 0.00013 0.56047 0.19999 0.18695 9 C(13) 0.00687 7.72843 2.75770 2.57793 10 H(1) -0.00003 -0.13253 -0.04729 -0.04421 11 H(1) -0.00020 -0.87516 -0.31228 -0.29192 12 C(13) -0.01028 -11.55364 -4.12263 -3.85388 13 H(1) 0.00274 12.24687 4.36999 4.08512 14 H(1) 0.00042 1.87418 0.66875 0.62516 15 C(13) 0.00000 0.00558 0.00199 0.00186 16 H(1) 0.00000 0.00132 0.00047 0.00044 17 H(1) 0.00000 0.01330 0.00474 0.00444 18 H(1) 0.00000 0.00193 0.00069 0.00065 19 O(17) 0.00040 -0.24210 -0.08639 -0.08076 20 H(1) 0.00000 -0.00157 -0.00056 -0.00052 21 O(17) 0.04151 -25.16049 -8.97789 -8.39263 22 O(17) 0.03801 -23.03924 -8.22097 -7.68506 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000896 -0.000397 -0.000499 2 Atom 0.001103 -0.000567 -0.000536 3 Atom 0.000898 -0.000453 -0.000445 4 Atom 0.000850 -0.000423 -0.000427 5 Atom 0.002457 -0.001285 -0.001172 6 Atom 0.003665 -0.001666 -0.001999 7 Atom 0.001779 -0.001005 -0.000775 8 Atom 0.001971 -0.000419 -0.001552 9 Atom 0.006132 -0.012940 0.006808 10 Atom 0.008113 -0.004928 -0.003185 11 Atom 0.001022 -0.000821 -0.000202 12 Atom 0.014248 -0.006556 -0.007693 13 Atom 0.012386 -0.008140 -0.004245 14 Atom 0.003830 -0.000066 -0.003764 15 Atom 0.002167 -0.000996 -0.001170 16 Atom 0.001502 -0.000791 -0.000711 17 Atom 0.003243 -0.001228 -0.002015 18 Atom 0.001319 -0.000548 -0.000770 19 Atom 0.002558 -0.001437 -0.001120 20 Atom 0.001510 -0.000925 -0.000585 21 Atom -0.702334 -0.732734 1.435068 22 Atom -1.361215 -1.297663 2.658878 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000400 -0.000115 -0.000034 2 Atom 0.000219 -0.000053 -0.000003 3 Atom 0.000181 0.000202 0.000028 4 Atom 0.000030 -0.000113 0.000000 5 Atom 0.000191 -0.000159 0.000054 6 Atom 0.001768 0.001310 0.000321 7 Atom 0.001069 0.001157 0.000409 8 Atom 0.002039 0.000030 -0.000005 9 Atom -0.000360 0.019201 -0.005833 10 Atom 0.001780 0.008094 -0.000696 11 Atom 0.005079 0.004988 0.005262 12 Atom 0.007119 -0.003359 -0.003564 13 Atom 0.000100 -0.011441 -0.000955 14 Atom 0.010022 -0.006698 -0.004643 15 Atom -0.000758 0.000377 -0.000066 16 Atom -0.000503 0.000772 -0.000167 17 Atom -0.001933 0.000584 -0.000206 18 Atom -0.000640 0.000018 -0.000004 19 Atom 0.000263 -0.001419 -0.000066 20 Atom -0.000151 -0.000943 0.000068 21 Atom 0.098201 0.374387 0.541025 22 Atom 0.164354 0.760796 0.975690 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.273 -0.097 -0.091 -0.2159 0.8802 0.4227 1 H(1) Bbb -0.0005 -0.271 -0.097 -0.090 0.1845 -0.3883 0.9029 Bcc 0.0010 0.544 0.194 0.181 0.9588 0.2730 -0.0786 Baa -0.0006 -0.080 -0.029 -0.027 -0.1294 0.9894 -0.0662 2 C(13) Bbb -0.0005 -0.072 -0.026 -0.024 0.0229 0.0697 0.9973 Bcc 0.0011 0.152 0.054 0.051 0.9913 0.1275 -0.0317 Baa -0.0005 -0.255 -0.091 -0.085 -0.0207 0.8117 -0.5837 3 H(1) Bbb -0.0005 -0.253 -0.090 -0.084 -0.1928 0.5696 0.7990 Bcc 0.0010 0.508 0.181 0.169 0.9810 0.1291 0.1447 Baa -0.0004 -0.233 -0.083 -0.078 0.0900 -0.1956 0.9765 4 H(1) Bbb -0.0004 -0.226 -0.081 -0.075 -0.0059 0.9804 0.1969 Bcc 0.0009 0.459 0.164 0.153 0.9959 0.0235 -0.0871 Baa -0.0013 -0.177 -0.063 -0.059 -0.0629 0.9148 -0.3989 5 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.0192 0.4007 0.9160 Bcc 0.0025 0.332 0.118 0.111 0.9978 0.0500 -0.0428 Baa -0.0023 -0.311 -0.111 -0.104 -0.3124 0.4293 0.8474 6 C(13) Bbb -0.0022 -0.290 -0.103 -0.097 -0.1503 0.8585 -0.4903 Bcc 0.0045 0.601 0.214 0.200 0.9380 0.2805 0.2036 Baa -0.0014 -0.731 -0.261 -0.244 -0.2901 0.9527 -0.0910 7 H(1) Bbb -0.0012 -0.652 -0.233 -0.217 -0.3541 -0.0185 0.9350 Bcc 0.0026 1.382 0.493 0.461 0.8891 0.3035 0.3427 Baa -0.0016 -0.851 -0.304 -0.284 -0.4579 0.7951 0.3976 8 H(1) Bbb -0.0015 -0.824 -0.294 -0.275 0.1937 -0.3473 0.9175 Bcc 0.0031 1.675 0.598 0.559 0.8676 0.4972 0.0050 Baa -0.0169 -2.269 -0.810 -0.757 -0.4274 0.7348 0.5267 9 C(13) Bbb -0.0093 -1.243 -0.444 -0.415 0.5861 0.6687 -0.4575 Bcc 0.0262 3.513 1.253 1.172 0.6884 -0.1132 0.7165 Baa -0.0081 -4.312 -1.538 -1.438 -0.4418 0.4239 0.7906 10 H(1) Bbb -0.0043 -2.318 -0.827 -0.773 0.1361 0.9028 -0.4080 Bcc 0.0124 6.630 2.366 2.211 0.8868 0.0726 0.4565 Baa -0.0058 -3.104 -1.108 -1.035 -0.1313 0.7790 -0.6131 11 H(1) Bbb -0.0044 -2.363 -0.843 -0.788 0.7808 -0.2998 -0.5481 Bcc 0.0102 5.468 1.951 1.824 0.6108 0.5507 0.5689 Baa -0.0110 -1.473 -0.526 -0.491 -0.1164 0.7301 0.6733 12 C(13) Bbb -0.0062 -0.833 -0.297 -0.278 0.3306 -0.6108 0.7195 Bcc 0.0172 2.306 0.823 0.769 0.9366 0.3064 -0.1703 Baa -0.0104 -5.531 -1.974 -1.845 0.4210 0.3416 0.8403 13 H(1) Bbb -0.0079 -4.193 -1.496 -1.399 -0.1718 0.9396 -0.2959 Bcc 0.0182 9.724 3.470 3.243 0.8906 0.0198 -0.4543 Baa -0.0086 -4.591 -1.638 -1.532 0.6957 -0.6125 0.3752 14 H(1) Bbb -0.0069 -3.687 -1.316 -1.230 0.0213 0.5397 0.8416 Bcc 0.0155 8.279 2.954 2.761 0.7180 0.5776 -0.3885 Baa -0.0012 -0.164 -0.058 -0.055 -0.1772 -0.3299 0.9272 15 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.1684 0.9181 0.3588 Bcc 0.0024 0.319 0.114 0.107 0.9697 -0.2197 0.1071 Baa -0.0010 -0.510 -0.182 -0.170 -0.2718 0.1348 0.9529 16 H(1) Bbb -0.0009 -0.478 -0.171 -0.160 0.2272 0.9711 -0.0726 Bcc 0.0019 0.988 0.352 0.330 0.9351 -0.1967 0.2946 Baa -0.0021 -1.109 -0.396 -0.370 -0.1235 -0.0403 0.9915 17 H(1) Bbb -0.0019 -1.039 -0.371 -0.347 0.3399 0.9370 0.0804 Bcc 0.0040 2.148 0.767 0.717 0.9323 -0.3470 0.1020 Baa -0.0008 -0.411 -0.147 -0.137 -0.0313 -0.0741 0.9968 18 H(1) Bbb -0.0007 -0.398 -0.142 -0.133 0.2945 0.9523 0.0800 Bcc 0.0015 0.809 0.289 0.270 0.9551 -0.2960 0.0080 Baa -0.0016 0.116 0.041 0.039 0.3272 -0.1419 0.9342 19 O(17) Bbb -0.0015 0.105 0.037 0.035 -0.0105 0.9881 0.1537 Bcc 0.0031 -0.221 -0.079 -0.074 0.9449 0.0601 -0.3218 Baa -0.0010 -0.508 -0.181 -0.169 0.2886 -0.4773 0.8300 20 H(1) Bbb -0.0009 -0.496 -0.177 -0.166 0.2196 0.8768 0.4278 Bcc 0.0019 1.004 0.358 0.335 0.9319 -0.0588 -0.3578 Baa -0.8612 62.318 22.236 20.787 -0.0993 0.9720 -0.2128 21 O(17) Bbb -0.7656 55.402 19.769 18.480 0.9815 0.0604 -0.1818 Bcc 1.6269 -117.719 -42.005 -39.267 0.1639 0.2269 0.9600 Baa -1.5303 110.728 39.511 36.935 0.3694 0.8880 -0.2739 22 O(17) Bbb -1.4942 108.123 38.581 36.066 0.9127 -0.4021 -0.0727 Bcc 3.0245 -218.851 -78.091 -73.001 0.1747 0.2231 0.9590 --------------------------------------------------------------------------------- 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 0.000671165 0.002783551 -0.001284237 2 6 0.001431117 0.000586501 -0.000196993 3 1 0.001657855 0.000286325 0.002736895 4 1 0.002413883 -0.001482809 -0.001441823 5 6 0.002065906 0.000402633 0.004555665 6 6 0.000000552 0.001314066 0.000316155 7 1 0.001063506 0.000783133 0.002938337 8 1 0.000341240 0.002816218 -0.001207476 9 6 -0.000656046 -0.000083027 0.001397487 10 1 -0.000684409 -0.002351029 0.001669171 11 1 -0.001594464 0.002321124 0.002130136 12 6 0.005247266 0.000958009 -0.002890707 13 1 0.000325348 -0.001918137 -0.001975661 14 1 -0.000485842 0.002568226 -0.001751681 15 6 -0.000153841 -0.001678208 0.000384121 16 1 0.000815097 -0.000636962 0.003065915 17 1 -0.002205259 -0.001695790 0.000108428 18 1 0.001869226 -0.002404765 -0.001008177 19 8 -0.007514291 0.004420757 -0.003678761 20 1 0.004797183 -0.005131417 -0.005403379 21 8 -0.002920435 0.017415382 -0.003987120 22 8 -0.006484758 -0.019273781 0.005523704 ------------------------------------------------------------------- Cartesian Forces: Max 0.019273781 RMS 0.004135914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021017478 RMS 0.003171295 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 0.00245 0.00280 0.00288 0.00423 Eigenvalues --- 0.00826 0.01080 0.02960 0.03304 0.04269 Eigenvalues --- 0.04642 0.04781 0.04979 0.05391 0.05414 Eigenvalues --- 0.05458 0.05550 0.05554 0.05858 0.06542 Eigenvalues --- 0.08662 0.09168 0.11614 0.12451 0.12797 Eigenvalues --- 0.13712 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16550 Eigenvalues --- 0.21951 0.22023 0.22025 0.25000 0.28345 Eigenvalues --- 0.28575 0.28809 0.28866 0.29803 0.33946 Eigenvalues --- 0.33997 0.34036 0.34051 0.34051 0.34166 Eigenvalues --- 0.34197 0.34242 0.34309 0.34383 0.34468 Eigenvalues --- 0.34924 0.36293 0.38739 0.53999 0.60820 RFO step: Lambda=-3.00599581D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06712927 RMS(Int)= 0.00097886 Iteration 2 RMS(Cart)= 0.00136179 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06813 -0.00310 0.00000 -0.00895 -0.00895 2.05918 R2 2.06998 -0.00315 0.00000 -0.00913 -0.00913 2.06085 R3 2.07269 -0.00311 0.00000 -0.00905 -0.00905 2.06364 R4 2.90404 -0.00654 0.00000 -0.02246 -0.02246 2.88158 R5 2.91390 -0.00750 0.00000 -0.02617 -0.02617 2.88774 R6 2.90283 -0.00688 0.00000 -0.02357 -0.02357 2.87926 R7 2.73304 -0.00950 0.00000 -0.02433 -0.02433 2.70871 R8 2.07243 -0.00321 0.00000 -0.00934 -0.00934 2.06310 R9 2.07421 -0.00306 0.00000 -0.00895 -0.00895 2.06526 R10 2.90898 -0.00711 0.00000 -0.02461 -0.02461 2.88437 R11 2.06923 -0.00293 0.00000 -0.00847 -0.00847 2.06076 R12 2.07335 -0.00352 0.00000 -0.01028 -0.01028 2.06307 R13 2.88359 -0.00657 0.00000 -0.02181 -0.02181 2.86177 R14 2.05798 -0.00270 0.00000 -0.00767 -0.00767 2.05031 R15 2.06689 -0.00307 0.00000 -0.00885 -0.00885 2.05804 R16 2.76925 -0.00966 0.00000 -0.02639 -0.02639 2.74286 R17 2.07051 -0.00316 0.00000 -0.00916 -0.00916 2.06135 R18 2.06548 -0.00267 0.00000 -0.00768 -0.00768 2.05780 R19 2.07244 -0.00314 0.00000 -0.00915 -0.00915 2.06329 R20 1.82733 -0.00880 0.00000 -0.01621 -0.01621 1.81112 R21 2.50297 -0.02102 0.00000 -0.03439 -0.03439 2.46859 A1 1.89594 0.00052 0.00000 0.00277 0.00276 1.89870 A2 1.88765 0.00063 0.00000 0.00433 0.00432 1.89197 A3 1.92822 -0.00043 0.00000 -0.00268 -0.00268 1.92554 A4 1.87759 0.00070 0.00000 0.00431 0.00430 1.88189 A5 1.94257 -0.00065 0.00000 -0.00420 -0.00420 1.93836 A6 1.93014 -0.00069 0.00000 -0.00401 -0.00402 1.92613 A7 1.90909 0.00002 0.00000 -0.00046 -0.00047 1.90862 A8 1.92776 0.00049 0.00000 0.00172 0.00171 1.92947 A9 1.90333 -0.00016 0.00000 0.00187 0.00186 1.90520 A10 1.96518 -0.00078 0.00000 -0.00712 -0.00712 1.95807 A11 1.84227 0.00049 0.00000 0.00421 0.00420 1.84647 A12 1.91365 -0.00005 0.00000 0.00010 0.00010 1.91375 A13 1.87546 0.00110 0.00000 0.00368 0.00365 1.87911 A14 1.87298 0.00072 0.00000 0.00143 0.00143 1.87441 A15 2.06084 -0.00329 0.00000 -0.01665 -0.01666 2.04418 A16 1.85747 -0.00030 0.00000 0.00566 0.00563 1.86310 A17 1.87921 0.00073 0.00000 0.00153 0.00150 1.88071 A18 1.90802 0.00127 0.00000 0.00640 0.00638 1.91440 A19 1.93847 0.00035 0.00000 -0.00283 -0.00289 1.93558 A20 1.88169 0.00047 0.00000 0.00460 0.00463 1.88631 A21 2.00190 -0.00174 0.00000 -0.00933 -0.00936 1.99254 A22 1.85789 -0.00008 0.00000 0.00481 0.00482 1.86271 A23 1.89712 0.00037 0.00000 -0.00276 -0.00282 1.89430 A24 1.88046 0.00075 0.00000 0.00699 0.00701 1.88746 A25 1.97899 -0.00054 0.00000 -0.00664 -0.00665 1.97234 A26 1.95542 -0.00008 0.00000 -0.00023 -0.00022 1.95520 A27 1.91796 -0.00081 0.00000 -0.00347 -0.00348 1.91448 A28 1.91489 0.00022 0.00000 0.00176 0.00174 1.91663 A29 1.87960 0.00057 0.00000 0.00187 0.00185 1.88145 A30 1.80776 0.00077 0.00000 0.00808 0.00808 1.81584 A31 1.93960 -0.00065 0.00000 -0.00392 -0.00393 1.93567 A32 1.94227 -0.00085 0.00000 -0.00569 -0.00570 1.93657 A33 1.92616 -0.00058 0.00000 -0.00315 -0.00316 1.92300 A34 1.89350 0.00073 0.00000 0.00372 0.00371 1.89721 A35 1.87719 0.00074 0.00000 0.00544 0.00544 1.88263 A36 1.88291 0.00073 0.00000 0.00430 0.00429 1.88721 A37 1.89996 -0.00190 0.00000 -0.01165 -0.01165 1.88831 A38 1.94782 -0.00376 0.00000 -0.01487 -0.01487 1.93294 D1 0.98187 0.00035 0.00000 0.00463 0.00464 0.98651 D2 -3.12895 -0.00030 0.00000 -0.00353 -0.00353 -3.13248 D3 -1.02484 -0.00016 0.00000 -0.00115 -0.00115 -1.02599 D4 -1.12598 0.00041 0.00000 0.00574 0.00574 -1.12024 D5 1.04639 -0.00024 0.00000 -0.00242 -0.00243 1.04396 D6 -3.13269 -0.00010 0.00000 -0.00004 -0.00004 -3.13273 D7 3.07117 0.00041 0.00000 0.00572 0.00572 3.07690 D8 -1.03964 -0.00024 0.00000 -0.00244 -0.00245 -1.04209 D9 1.06447 -0.00010 0.00000 -0.00007 -0.00007 1.06440 D10 0.95610 0.00005 0.00000 -0.04960 -0.04960 0.90650 D11 -1.03551 -0.00048 0.00000 -0.05860 -0.05859 -1.09410 D12 3.08360 -0.00039 0.00000 -0.05622 -0.05623 3.02737 D13 -1.19424 -0.00005 0.00000 -0.04655 -0.04655 -1.24080 D14 3.09733 -0.00058 0.00000 -0.05554 -0.05554 3.04179 D15 0.93325 -0.00048 0.00000 -0.05317 -0.05318 0.88007 D16 3.00167 0.00013 0.00000 -0.04538 -0.04538 2.95629 D17 1.01006 -0.00040 0.00000 -0.05438 -0.05437 0.95569 D18 -1.15402 -0.00031 0.00000 -0.05200 -0.05201 -1.20602 D19 -1.12234 -0.00002 0.00000 -0.00344 -0.00344 -1.12578 D20 3.04853 0.00008 0.00000 -0.00159 -0.00160 3.04694 D21 0.95865 0.00011 0.00000 -0.00121 -0.00121 0.95744 D22 1.01755 -0.00020 0.00000 -0.00783 -0.00782 1.00973 D23 -1.09476 -0.00009 0.00000 -0.00598 -0.00598 -1.10074 D24 3.09855 -0.00007 0.00000 -0.00560 -0.00560 3.09294 D25 3.06292 -0.00010 0.00000 -0.00690 -0.00690 3.05602 D26 0.95061 0.00001 0.00000 -0.00505 -0.00505 0.94555 D27 -1.13927 0.00003 0.00000 -0.00467 -0.00467 -1.14395 D28 -1.04946 -0.00015 0.00000 -0.00479 -0.00479 -1.05425 D29 -3.09891 -0.00035 0.00000 -0.00742 -0.00742 -3.10633 D30 1.06328 0.00032 0.00000 -0.00145 -0.00146 1.06183 D31 -0.99828 0.00004 0.00000 -0.03144 -0.03146 -1.02974 D32 -3.02745 -0.00033 0.00000 -0.03839 -0.03840 -3.06585 D33 1.16122 -0.00052 0.00000 -0.04462 -0.04462 1.11660 D34 1.12730 -0.00022 0.00000 -0.03700 -0.03701 1.09029 D35 -0.90186 -0.00059 0.00000 -0.04395 -0.04395 -0.94582 D36 -2.99638 -0.00078 0.00000 -0.05019 -0.05017 -3.04655 D37 3.13836 0.00048 0.00000 -0.02620 -0.02619 3.11217 D38 1.10920 0.00011 0.00000 -0.03315 -0.03313 1.07606 D39 -0.98532 -0.00008 0.00000 -0.03938 -0.03936 -1.02468 D40 -1.20089 0.00015 0.00000 0.00200 0.00199 -1.19890 D41 0.97833 -0.00004 0.00000 -0.00109 -0.00110 0.97723 D42 2.97793 0.00037 0.00000 0.00657 0.00655 2.98447 D43 0.98049 -0.00036 0.00000 -0.01081 -0.01079 0.96970 D44 -3.12348 -0.00056 0.00000 -0.01389 -0.01388 -3.13736 D45 -1.12388 -0.00015 0.00000 -0.00623 -0.00623 -1.13011 D46 2.98710 0.00012 0.00000 -0.00292 -0.00291 2.98419 D47 -1.11687 -0.00008 0.00000 -0.00601 -0.00600 -1.12287 D48 0.88273 0.00033 0.00000 0.00165 0.00165 0.88438 D49 1.35423 -0.00046 0.00000 -0.02288 -0.02288 1.33135 D50 -0.80916 0.00034 0.00000 -0.01372 -0.01370 -0.82286 D51 -2.83702 -0.00052 0.00000 -0.02034 -0.02035 -2.85737 Item Value Threshold Converged? Maximum Force 0.021017 0.000450 NO RMS Force 0.003171 0.000300 NO Maximum Displacement 0.206741 0.001800 NO RMS Displacement 0.067105 0.001200 NO Predicted change in Energy=-1.575440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.141974 -1.425233 0.397149 2 6 0 -3.051696 -0.427702 -0.031995 3 1 0 -3.400341 -0.456853 -1.064908 4 1 0 -3.706905 0.246953 0.523047 5 6 0 -1.606758 0.053345 0.045244 6 6 0 -0.699163 -0.954286 -0.659109 7 1 0 -1.109944 -1.130448 -1.655166 8 1 0 -0.775868 -1.899104 -0.115192 9 6 0 0.769670 -0.572615 -0.822146 10 1 0 0.870364 0.353549 -1.388968 11 1 0 1.259756 -1.353606 -1.406737 12 6 0 1.519554 -0.421109 0.484789 13 1 0 1.196426 0.438991 1.061845 14 1 0 1.459392 -1.319979 1.096743 15 6 0 -1.477016 1.453302 -0.541919 16 1 0 -1.708649 1.451322 -1.607860 17 1 0 -0.468941 1.841449 -0.404384 18 1 0 -2.173542 2.134505 -0.049025 19 8 0 -1.187350 0.064736 1.415854 20 1 0 -1.757665 0.665169 1.898301 21 8 0 2.938577 -0.269877 0.219769 22 8 0 3.203676 0.935799 -0.207477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089671 0.000000 3 H 1.772604 1.090557 0.000000 4 H 1.769521 1.092030 1.763782 0.000000 5 C 2.160305 1.524866 2.170179 2.162497 0.000000 6 C 2.702740 2.490979 2.776414 3.447750 1.528124 7 H 2.903109 2.626582 2.459278 3.658695 2.130630 8 H 2.466882 2.711334 3.141640 3.688344 2.127951 9 C 4.185045 3.904891 4.178675 4.745625 2.606071 10 H 4.738475 4.223066 4.358978 4.961709 2.878059 11 H 4.757559 4.619072 4.757889 5.563593 3.507800 12 C 4.769255 4.600373 5.158314 5.269122 3.192513 13 H 4.768529 4.471485 5.143528 4.936581 3.006666 14 H 4.655436 4.734988 5.388388 5.429090 3.520362 15 C 3.455416 2.505557 2.760686 2.749879 1.523638 16 H 3.788014 2.796043 2.607249 3.159793 2.167365 17 H 4.296368 3.458084 3.783066 3.726521 2.166589 18 H 3.716002 2.708570 3.041742 2.498263 2.159017 19 O 2.660512 2.411337 3.365050 2.679265 1.433389 20 H 2.922251 2.568058 3.569023 2.421933 1.957274 21 O 6.191883 5.997638 6.470490 6.672445 4.560154 22 O 6.797597 6.404655 6.803507 6.983144 4.897231 6 7 8 9 10 6 C 0.000000 7 H 1.091744 0.000000 8 H 1.092891 1.753270 0.000000 9 C 1.526343 2.130271 2.155933 0.000000 10 H 2.169456 2.488922 3.067089 1.090508 0.000000 11 H 2.134424 2.393114 2.471724 1.091731 1.751091 12 C 2.552545 3.463644 2.795248 1.514384 2.128969 13 H 2.914817 3.894179 3.277507 2.180571 2.473884 14 H 2.806440 3.769670 2.607788 2.171728 3.053917 15 C 2.532838 2.837221 3.451424 3.038168 2.727112 16 H 2.775994 2.650703 3.784639 3.294805 2.811464 17 H 2.816739 3.287478 3.764249 2.745248 2.230917 18 H 3.476583 3.790890 4.269411 4.072924 3.772614 19 O 2.362669 3.296304 2.523903 3.040524 3.490649 20 H 3.206775 4.033721 3.404934 3.914124 4.220164 21 O 3.804470 4.543841 4.069851 2.425158 2.693362 22 O 4.359879 4.997250 4.886918 2.928740 2.679418 11 12 13 14 15 11 H 0.000000 12 C 2.124833 0.000000 13 H 3.051444 1.084978 0.000000 14 H 2.511652 1.089070 1.778860 0.000000 15 C 4.014543 3.680622 3.278441 4.358760 0.000000 16 H 4.088948 4.278607 4.073279 5.003146 1.090819 17 H 3.768485 3.140686 2.624912 3.995807 1.088940 18 H 5.079156 4.522729 3.932617 5.142417 1.091848 19 O 3.995878 2.903490 2.438806 3.004082 2.417622 20 H 4.909537 3.730708 3.078550 3.864293 2.579649 21 O 2.576515 1.451459 2.060747 2.014891 4.800727 22 O 3.233949 2.270837 2.426325 3.135610 4.721074 16 17 18 19 20 16 H 0.000000 17 H 1.771279 0.000000 18 H 1.764321 1.765737 0.000000 19 O 3.367079 2.643121 2.720733 0.000000 20 H 3.593550 2.889083 2.474667 0.958402 0.000000 21 O 5.281995 4.056900 5.655711 4.308812 5.074098 22 O 5.133983 3.787755 5.511486 4.761834 5.396522 21 22 21 O 0.000000 22 O 1.306320 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 -3.156898 -1.363125 0.393667 2 6 0 -3.043503 -0.376370 -0.054484 3 1 0 -3.380298 -0.420472 -1.090793 4 1 0 -3.692972 0.321096 0.478678 5 6 0 -1.591129 0.080323 0.030704 6 6 0 -0.693574 -0.957557 -0.641875 7 1 0 -1.095587 -1.146752 -1.639119 8 1 0 -0.793813 -1.889507 -0.079887 9 6 0 0.783755 -0.605555 -0.794586 10 1 0 0.907912 0.306851 -1.378801 11 1 0 1.266568 -1.406980 -1.357158 12 6 0 1.520644 -0.440679 0.518109 13 1 0 1.206268 0.436695 1.073591 14 1 0 1.436965 -1.325598 1.147386 15 6 0 -1.429125 1.465412 -0.583100 16 1 0 -1.648051 1.445709 -1.651543 17 1 0 -0.415907 1.838264 -0.441109 18 1 0 -2.119042 2.168887 -0.112708 19 8 0 -1.187928 0.112333 1.405844 20 1 0 -1.753000 0.732603 1.868978 21 8 0 2.945222 -0.320234 0.267506 22 8 0 3.237137 0.871512 -0.180824 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3408565 0.7675805 0.7548845 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 493.4209937527 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 = 493.4057938636 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.009598 0.003038 0.004533 Ang= 1.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046131529 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000096104 -0.000055044 -0.000045220 2 6 -0.000691875 0.000155191 -0.000160976 3 1 -0.000135051 -0.000014782 0.000145190 4 1 -0.000262182 -0.000143632 0.000042685 5 6 0.000677294 -0.000524349 0.001897659 6 6 0.000345601 -0.000346277 -0.001351159 7 1 -0.000157845 -0.000253760 0.000161736 8 1 0.000069201 -0.000053260 -0.000144897 9 6 -0.000427613 -0.000622699 -0.000170342 10 1 0.000029666 -0.000424840 -0.000421364 11 1 0.000312606 0.000099487 0.000131540 12 6 0.003507240 -0.001533797 -0.000478853 13 1 0.000142337 -0.000204400 0.000402690 14 1 -0.000870235 0.000132511 0.000278134 15 6 -0.000164977 0.000843743 -0.000235030 16 1 0.000149746 0.000228648 0.000017403 17 1 -0.000267407 0.000357468 -0.000050824 18 1 0.000022402 0.000184881 -0.000161518 19 8 -0.001824382 0.000439512 -0.000529570 20 1 0.000489321 -0.000165774 0.000570256 21 8 -0.001706705 0.005580970 -0.000837896 22 8 0.000858961 -0.003679797 0.000940355 ------------------------------------------------------------------- Cartesian Forces: Max 0.005580970 RMS 0.001098975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004052468 RMS 0.000783335 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= -1.47D-03 DEPred=-1.58D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5937D-01 Trust test= 9.36D-01 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00245 0.00280 0.00288 0.00423 Eigenvalues --- 0.00825 0.01080 0.03050 0.03379 0.04303 Eigenvalues --- 0.04695 0.04818 0.05029 0.05378 0.05469 Eigenvalues --- 0.05499 0.05586 0.05591 0.05863 0.06518 Eigenvalues --- 0.08565 0.08998 0.11567 0.12378 0.12678 Eigenvalues --- 0.13696 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16211 0.16483 Eigenvalues --- 0.21956 0.22029 0.22414 0.24961 0.28379 Eigenvalues --- 0.28674 0.28833 0.29574 0.32090 0.33956 Eigenvalues --- 0.34009 0.34040 0.34051 0.34122 0.34182 Eigenvalues --- 0.34226 0.34277 0.34355 0.34448 0.34849 Eigenvalues --- 0.35403 0.36635 0.38772 0.53274 0.56613 RFO step: Lambda=-4.43880801D-04 EMin= 2.26777092D-03 Quartic linear search produced a step of -0.03414. Iteration 1 RMS(Cart)= 0.07106720 RMS(Int)= 0.00143751 Iteration 2 RMS(Cart)= 0.00204876 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00004 0.00031 -0.00108 -0.00077 2.05841 R2 2.06085 -0.00009 0.00031 -0.00148 -0.00116 2.05969 R3 2.06364 0.00009 0.00031 -0.00095 -0.00064 2.06300 R4 2.88158 0.00114 0.00077 0.00080 0.00157 2.88315 R5 2.88774 0.00279 0.00089 0.00594 0.00684 2.89457 R6 2.87926 0.00163 0.00080 0.00226 0.00306 2.88232 R7 2.70871 -0.00035 0.00083 -0.00411 -0.00328 2.70544 R8 2.06310 -0.00005 0.00032 -0.00138 -0.00106 2.06204 R9 2.06526 -0.00003 0.00031 -0.00128 -0.00097 2.06429 R10 2.88437 0.00163 0.00084 0.00218 0.00302 2.88739 R11 2.06076 -0.00014 0.00029 -0.00152 -0.00123 2.05953 R12 2.06307 0.00000 0.00035 -0.00137 -0.00102 2.06205 R13 2.86177 0.00125 0.00074 0.00112 0.00187 2.86364 R14 2.05031 0.00001 0.00026 -0.00099 -0.00073 2.04958 R15 2.05804 0.00010 0.00030 -0.00091 -0.00061 2.05743 R16 2.74286 -0.00065 0.00090 -0.00523 -0.00433 2.73853 R17 2.06135 -0.00005 0.00031 -0.00135 -0.00104 2.06031 R18 2.05780 -0.00013 0.00026 -0.00137 -0.00111 2.05669 R19 2.06329 0.00003 0.00031 -0.00114 -0.00083 2.06246 R20 1.81112 -0.00011 0.00055 -0.00234 -0.00179 1.80933 R21 2.46859 -0.00353 0.00117 -0.01013 -0.00896 2.45963 A1 1.89870 -0.00014 -0.00009 -0.00078 -0.00087 1.89783 A2 1.89197 -0.00020 -0.00015 -0.00069 -0.00083 1.89114 A3 1.92554 0.00003 0.00009 -0.00034 -0.00025 1.92529 A4 1.88189 -0.00023 -0.00015 -0.00040 -0.00055 1.88134 A5 1.93836 0.00016 0.00014 0.00042 0.00057 1.93893 A6 1.92613 0.00035 0.00014 0.00173 0.00186 1.92799 A7 1.90862 -0.00025 0.00002 -0.00252 -0.00249 1.90612 A8 1.92947 -0.00019 -0.00006 -0.00338 -0.00344 1.92603 A9 1.90520 -0.00022 -0.00006 -0.00394 -0.00400 1.90120 A10 1.95807 0.00035 0.00024 0.00306 0.00329 1.96136 A11 1.84647 0.00031 -0.00014 0.00574 0.00559 1.85206 A12 1.91375 0.00000 0.00000 0.00122 0.00119 1.91495 A13 1.87911 -0.00071 -0.00012 -0.00182 -0.00195 1.87716 A14 1.87441 -0.00086 -0.00005 -0.00252 -0.00259 1.87182 A15 2.04418 0.00264 0.00057 0.01074 0.01130 2.05548 A16 1.86310 0.00026 -0.00019 -0.00362 -0.00383 1.85927 A17 1.88071 -0.00080 -0.00005 -0.00306 -0.00312 1.87759 A18 1.91440 -0.00068 -0.00022 -0.00091 -0.00114 1.91326 A19 1.93558 -0.00063 0.00010 -0.00182 -0.00173 1.93385 A20 1.88631 -0.00028 -0.00016 -0.00026 -0.00041 1.88590 A21 1.99254 0.00177 0.00032 0.00786 0.00817 2.00071 A22 1.86271 0.00011 -0.00016 -0.00369 -0.00386 1.85885 A23 1.89430 -0.00032 0.00010 0.00071 0.00080 1.89510 A24 1.88746 -0.00076 -0.00024 -0.00364 -0.00388 1.88358 A25 1.97234 0.00015 0.00023 -0.00105 -0.00083 1.97151 A26 1.95520 -0.00050 0.00001 -0.00265 -0.00266 1.95253 A27 1.91448 0.00085 0.00012 0.00482 0.00493 1.91941 A28 1.91663 -0.00023 -0.00006 -0.00537 -0.00543 1.91120 A29 1.88145 -0.00060 -0.00006 -0.00284 -0.00290 1.87855 A30 1.81584 0.00033 -0.00028 0.00787 0.00759 1.82343 A31 1.93567 0.00022 0.00013 0.00092 0.00105 1.93672 A32 1.93657 0.00046 0.00019 0.00209 0.00228 1.93885 A33 1.92300 0.00019 0.00011 0.00050 0.00061 1.92361 A34 1.89721 -0.00032 -0.00013 -0.00105 -0.00118 1.89603 A35 1.88263 -0.00023 -0.00019 -0.00085 -0.00104 1.88159 A36 1.88721 -0.00036 -0.00015 -0.00177 -0.00191 1.88529 A37 1.88831 0.00137 0.00040 0.00663 0.00703 1.89534 A38 1.93294 0.00405 0.00051 0.01353 0.01403 1.94698 D1 0.98651 -0.00006 -0.00016 -0.00928 -0.00944 0.97707 D2 -3.13248 0.00009 0.00012 -0.00944 -0.00932 3.14139 D3 -1.02599 -0.00017 0.00004 -0.01257 -0.01253 -1.03852 D4 -1.12024 -0.00001 -0.00020 -0.00836 -0.00855 -1.12879 D5 1.04396 0.00013 0.00008 -0.00851 -0.00843 1.03553 D6 -3.13273 -0.00013 0.00000 -0.01165 -0.01164 3.13881 D7 3.07690 -0.00006 -0.00020 -0.00925 -0.00945 3.06745 D8 -1.04209 0.00008 0.00008 -0.00941 -0.00932 -1.05142 D9 1.06440 -0.00018 0.00000 -0.01254 -0.01254 1.05186 D10 0.90650 -0.00040 0.00169 -0.08029 -0.07860 0.82790 D11 -1.09410 0.00007 0.00200 -0.07395 -0.07196 -1.16605 D12 3.02737 -0.00021 0.00192 -0.07840 -0.07648 2.95090 D13 -1.24080 -0.00022 0.00159 -0.07626 -0.07467 -1.31546 D14 3.04179 0.00025 0.00190 -0.06992 -0.06802 2.97376 D15 0.88007 -0.00003 0.00182 -0.07437 -0.07254 0.80753 D16 2.95629 -0.00061 0.00155 -0.08306 -0.08152 2.87477 D17 0.95569 -0.00014 0.00186 -0.07672 -0.07488 0.88081 D18 -1.20602 -0.00042 0.00178 -0.08117 -0.07940 -1.28542 D19 -1.12578 -0.00010 0.00012 -0.02145 -0.02134 -1.14711 D20 3.04694 -0.00016 0.00005 -0.02215 -0.02209 3.02484 D21 0.95744 -0.00013 0.00004 -0.02161 -0.02157 0.93587 D22 1.00973 -0.00031 0.00027 -0.02499 -0.02472 0.98501 D23 -1.10074 -0.00037 0.00020 -0.02568 -0.02548 -1.12622 D24 3.09294 -0.00034 0.00019 -0.02514 -0.02495 3.06799 D25 3.05602 0.00029 0.00024 -0.01521 -0.01497 3.04105 D26 0.94555 0.00024 0.00017 -0.01590 -0.01573 0.92982 D27 -1.14395 0.00026 0.00016 -0.01536 -0.01520 -1.15915 D28 -1.05425 0.00000 0.00016 -0.00271 -0.00255 -1.05679 D29 -3.10633 0.00024 0.00025 -0.00088 -0.00062 -3.10695 D30 1.06183 -0.00036 0.00005 -0.00858 -0.00853 1.05329 D31 -1.02974 -0.00036 0.00107 -0.04413 -0.04305 -1.07279 D32 -3.06585 0.00002 0.00131 -0.03851 -0.03719 -3.10304 D33 1.11660 0.00005 0.00152 -0.03874 -0.03722 1.07938 D34 1.09029 -0.00012 0.00126 -0.04157 -0.04031 1.04998 D35 -0.94582 0.00026 0.00150 -0.03595 -0.03445 -0.98027 D36 -3.04655 0.00029 0.00171 -0.03619 -0.03448 -3.08104 D37 3.11217 -0.00061 0.00089 -0.04805 -0.04716 3.06501 D38 1.07606 -0.00023 0.00113 -0.04243 -0.04130 1.03476 D39 -1.02468 -0.00020 0.00134 -0.04266 -0.04133 -1.06600 D40 -1.19890 0.00019 -0.00007 0.00166 0.00158 -1.19732 D41 0.97723 -0.00040 0.00004 -0.00847 -0.00843 0.96879 D42 2.98447 0.00025 -0.00022 0.00259 0.00236 2.98684 D43 0.96970 0.00038 0.00037 0.00542 0.00579 0.97549 D44 -3.13736 -0.00020 0.00047 -0.00470 -0.00422 -3.14158 D45 -1.13011 0.00044 0.00021 0.00636 0.00657 -1.12354 D46 2.98419 -0.00005 0.00010 -0.00047 -0.00037 2.98382 D47 -1.12287 -0.00063 0.00020 -0.01060 -0.01038 -1.13325 D48 0.88438 0.00001 -0.00006 0.00046 0.00041 0.88479 D49 1.33135 0.00002 0.00078 -0.01278 -0.01202 1.31933 D50 -0.82286 -0.00031 0.00047 -0.01266 -0.01219 -0.83506 D51 -2.85737 0.00005 0.00069 -0.00911 -0.00839 -2.86576 Item Value Threshold Converged? Maximum Force 0.004052 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.248011 0.001800 NO RMS Displacement 0.071240 0.001200 NO Predicted change in Energy=-2.348291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.193924 -1.419847 0.310898 2 6 0 -3.066952 -0.410867 -0.079394 3 1 0 -3.376896 -0.398054 -1.124259 4 1 0 -3.729859 0.257509 0.473429 5 6 0 -1.615446 0.035318 0.068254 6 6 0 -0.702976 -0.979148 -0.627798 7 1 0 -1.125664 -1.179889 -1.613556 8 1 0 -0.768770 -1.913283 -0.065347 9 6 0 0.764256 -0.600196 -0.823309 10 1 0 0.854621 0.287931 -1.448491 11 1 0 1.253820 -1.411412 -1.364561 12 6 0 1.532829 -0.366445 0.461606 13 1 0 1.211911 0.524444 0.990443 14 1 0 1.477899 -1.224915 1.128976 15 6 0 -1.436494 1.448015 -0.478258 16 1 0 -1.604776 1.473920 -1.555150 17 1 0 -0.435571 1.823199 -0.273565 18 1 0 -2.153206 2.126339 -0.012026 19 8 0 -1.258904 0.004897 1.454469 20 1 0 -1.831781 0.606628 1.930338 21 8 0 2.945694 -0.221131 0.173877 22 8 0 3.211790 0.945295 -0.338719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089261 0.000000 3 H 1.771219 1.089941 0.000000 4 H 1.768380 1.091690 1.762655 0.000000 5 C 2.160549 1.525697 2.170853 2.164319 0.000000 6 C 2.698183 2.492404 2.781006 3.450225 1.531742 7 H 2.835279 2.591071 2.432844 3.633656 2.131925 8 H 2.503280 2.745741 3.196801 3.710885 2.128792 9 C 4.198267 3.907354 4.156991 4.755446 2.619494 10 H 4.733146 4.212064 4.299004 4.971133 2.909564 11 H 4.752858 4.617556 4.746386 5.567816 3.518335 12 C 4.845056 4.631700 5.159590 5.299561 3.198090 13 H 4.863479 4.508662 5.136158 4.975907 3.013905 14 H 4.746913 4.772684 5.415700 5.454180 3.504583 15 C 3.454846 2.504582 2.755077 2.753641 1.525259 16 H 3.792284 2.805038 2.613497 3.179743 2.169131 17 H 4.297378 3.457300 3.782729 3.723133 2.169209 18 H 3.709826 2.697571 3.017787 2.492795 2.160556 19 O 2.661194 2.407205 3.361264 2.670557 1.431656 20 H 2.929952 2.569040 3.567538 2.418092 1.959732 21 O 6.257044 6.020969 6.456904 6.699391 4.569565 22 O 6.859232 6.428766 6.769966 7.022758 4.929087 6 7 8 9 10 6 C 0.000000 7 H 1.091184 0.000000 8 H 1.092376 1.749911 0.000000 9 C 1.527939 2.128927 2.156124 0.000000 10 H 2.169132 2.470479 3.064935 1.089857 0.000000 11 H 2.135116 2.403653 2.455749 1.091191 1.747618 12 C 2.561451 3.469233 2.822720 1.515371 2.129940 13 H 2.923403 3.892277 3.313654 2.180575 2.476287 14 H 2.811204 3.781805 2.635864 2.170478 3.052951 15 C 2.539987 2.879479 3.451764 3.026141 2.745242 16 H 2.773224 2.697344 3.793621 3.232625 2.732504 17 H 2.837276 3.360111 3.757083 2.759465 2.324241 18 H 3.482298 3.814694 4.270603 4.074772 3.806600 19 O 2.369227 3.291543 2.495894 3.106057 3.601982 20 H 3.214490 4.031058 3.385661 3.972204 4.328372 21 O 3.811832 4.548636 4.088747 2.428321 2.695146 22 O 4.371777 4.995510 4.908264 2.934926 2.687000 11 12 13 14 15 11 H 0.000000 12 C 2.122425 0.000000 13 H 3.048826 1.084592 0.000000 14 H 2.510521 1.088747 1.774879 0.000000 15 C 4.024878 3.604509 3.166088 4.268658 0.000000 16 H 4.066084 4.159184 3.913473 4.898073 1.090268 17 H 3.808809 3.034735 2.449220 3.862575 1.088351 18 H 5.094396 4.474948 3.859408 5.071264 1.091409 19 O 4.033193 2.986209 2.567133 3.018025 2.418587 20 H 4.944672 3.797979 3.186568 3.866615 2.581767 21 O 2.577983 1.449169 2.056372 2.018469 4.734437 22 O 3.231109 2.275981 2.437889 3.141705 4.677471 16 17 18 19 20 16 H 0.000000 17 H 1.769603 0.000000 18 H 1.762855 1.763680 0.000000 19 O 3.366818 2.640114 2.729634 0.000000 20 H 3.598937 2.878651 2.487089 0.957454 0.000000 21 O 5.154562 3.976486 5.616401 4.401096 5.156996 22 O 4.995843 3.752093 5.503161 4.907848 5.540841 21 22 21 O 0.000000 22 O 1.301580 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 -3.224102 -1.318753 0.274202 2 6 0 -3.054964 -0.330402 -0.151290 3 1 0 -3.329591 -0.351530 -1.205854 4 1 0 -3.716112 0.378045 0.351475 5 6 0 -1.596787 0.080998 0.028210 6 6 0 -0.691636 -0.985868 -0.595275 7 1 0 -1.087069 -1.214759 -1.586196 8 1 0 -0.803188 -1.894155 0.001262 9 6 0 0.791673 -0.656020 -0.755251 10 1 0 0.928513 0.203081 -1.411763 11 1 0 1.275109 -1.501855 -1.246731 12 6 0 1.523696 -0.391576 0.544965 13 1 0 1.211472 0.528653 1.026666 14 1 0 1.421721 -1.220322 1.243643 15 6 0 -1.358794 1.464778 -0.567548 16 1 0 -1.490455 1.451494 -1.649755 17 1 0 -0.354719 1.820080 -0.343715 18 1 0 -2.070536 2.181129 -0.153495 19 8 0 -1.287436 0.097140 1.425951 20 1 0 -1.858029 0.733393 1.857604 21 8 0 2.948953 -0.297329 0.300318 22 8 0 3.265715 0.839443 -0.248794 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3454508 0.7601363 0.7485740 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 492.5715674122 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 = 492.5562718648 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.010171 0.005685 0.003069 Ang= 1.38 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) = -462.046170517 A.U. after 16 cycles NFock= 16 Conv=0.42D-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 -0.000083043 -0.000383533 0.000084836 2 6 -0.000409431 -0.000164358 -0.000383023 3 1 -0.000250794 0.000022565 -0.000283987 4 1 -0.000148884 0.000085578 0.000229936 5 6 -0.000139772 0.000223331 0.000886570 6 6 0.000462547 0.000034190 -0.000107511 7 1 0.000069817 -0.000031271 -0.000288353 8 1 -0.000198925 -0.000103207 0.000273513 9 6 -0.000326896 -0.000111918 0.000033571 10 1 -0.000102763 0.000477614 -0.000293257 11 1 0.000127889 -0.000381541 -0.000177984 12 6 0.000389927 -0.000737984 -0.000676297 13 1 -0.000560157 0.000702921 0.001014262 14 1 0.000125717 0.000010104 0.000224601 15 6 -0.000114066 0.000092898 -0.000172472 16 1 0.000041019 0.000128582 -0.000319995 17 1 0.000360467 0.000165078 -0.000268266 18 1 -0.000226200 0.000199314 0.000092435 19 8 0.001760195 -0.000772003 -0.000667962 20 1 -0.000224539 0.000591316 0.000389538 21 8 -0.000423604 -0.000128354 0.000433224 22 8 -0.000128504 0.000080678 -0.000023379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760195 RMS 0.000414160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404895 RMS 0.000525078 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= -3.90D-05 DEPred=-2.35D-04 R= 1.66D-01 Trust test= 1.66D-01 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00229 0.00276 0.00286 0.00381 0.00512 Eigenvalues --- 0.00818 0.01078 0.03051 0.03335 0.04331 Eigenvalues --- 0.04690 0.04857 0.05002 0.05176 0.05452 Eigenvalues --- 0.05494 0.05575 0.05582 0.06304 0.06515 Eigenvalues --- 0.08653 0.09112 0.11604 0.12370 0.12755 Eigenvalues --- 0.13633 0.15900 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16079 0.16641 Eigenvalues --- 0.21657 0.21989 0.23122 0.25803 0.28218 Eigenvalues --- 0.28829 0.29302 0.29964 0.31260 0.33958 Eigenvalues --- 0.34010 0.34035 0.34051 0.34115 0.34181 Eigenvalues --- 0.34233 0.34270 0.34359 0.34437 0.34895 Eigenvalues --- 0.35539 0.35993 0.38237 0.50758 0.55106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.05692500D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54785 0.45215 Iteration 1 RMS(Cart)= 0.04248586 RMS(Int)= 0.00042250 Iteration 2 RMS(Cart)= 0.00078205 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00039 0.00035 -0.00021 0.00014 2.05855 R2 2.05969 0.00034 0.00053 -0.00056 -0.00003 2.05966 R3 2.06300 0.00026 0.00029 -0.00031 -0.00002 2.06297 R4 2.88315 0.00101 -0.00071 0.00223 0.00152 2.88467 R5 2.89457 -0.00039 -0.00309 0.00328 0.00019 2.89476 R6 2.88232 0.00079 -0.00139 0.00285 0.00146 2.88378 R7 2.70544 0.00012 0.00148 -0.00281 -0.00133 2.70411 R8 2.06204 0.00024 0.00048 -0.00064 -0.00016 2.06187 R9 2.06429 0.00024 0.00044 -0.00057 -0.00013 2.06416 R10 2.88739 -0.00096 -0.00136 -0.00033 -0.00169 2.88570 R11 2.05953 0.00055 0.00056 -0.00028 0.00028 2.05981 R12 2.06205 0.00043 0.00046 -0.00036 0.00011 2.06216 R13 2.86364 0.00051 -0.00084 0.00154 0.00069 2.86433 R14 2.04958 0.00124 0.00033 0.00108 0.00141 2.05099 R15 2.05743 0.00012 0.00028 -0.00049 -0.00022 2.05722 R16 2.73853 -0.00062 0.00196 -0.00463 -0.00268 2.73586 R17 2.06031 0.00031 0.00047 -0.00052 -0.00005 2.06026 R18 2.05669 0.00034 0.00050 -0.00049 0.00001 2.05670 R19 2.06246 0.00031 0.00037 -0.00037 0.00001 2.06247 R20 1.80933 0.00070 0.00081 -0.00104 -0.00023 1.80909 R21 2.45963 0.00005 0.00405 -0.00714 -0.00309 2.45654 A1 1.89783 -0.00010 0.00039 -0.00070 -0.00030 1.89752 A2 1.89114 -0.00004 0.00038 -0.00085 -0.00047 1.89067 A3 1.92529 0.00003 0.00011 -0.00022 -0.00011 1.92518 A4 1.88134 -0.00006 0.00025 -0.00035 -0.00010 1.88124 A5 1.93893 0.00022 -0.00026 0.00109 0.00084 1.93977 A6 1.92799 -0.00005 -0.00084 0.00095 0.00010 1.92810 A7 1.90612 0.00037 0.00113 -0.00029 0.00083 1.90695 A8 1.92603 -0.00038 0.00155 -0.00158 -0.00002 1.92601 A9 1.90120 0.00062 0.00181 0.00100 0.00281 1.90400 A10 1.96136 0.00013 -0.00149 0.00133 -0.00015 1.96120 A11 1.85206 -0.00095 -0.00253 -0.00157 -0.00409 1.84797 A12 1.91495 0.00021 -0.00054 0.00114 0.00061 1.91556 A13 1.87716 0.00082 0.00088 0.00300 0.00389 1.88105 A14 1.87182 0.00059 0.00117 -0.00359 -0.00244 1.86939 A15 2.05548 -0.00240 -0.00511 0.00114 -0.00398 2.05150 A16 1.85927 -0.00030 0.00173 -0.00097 0.00078 1.86005 A17 1.87759 0.00097 0.00141 0.00293 0.00435 1.88195 A18 1.91326 0.00048 0.00051 -0.00261 -0.00211 1.91115 A19 1.93385 0.00046 0.00078 -0.00171 -0.00092 1.93293 A20 1.88590 0.00079 0.00019 0.00229 0.00247 1.88837 A21 2.00071 -0.00235 -0.00370 -0.00073 -0.00442 1.99629 A22 1.85885 -0.00030 0.00175 -0.00098 0.00077 1.85962 A23 1.89510 0.00087 -0.00036 0.00168 0.00132 1.89642 A24 1.88358 0.00065 0.00175 -0.00058 0.00118 1.88476 A25 1.97151 0.00005 0.00038 -0.00040 -0.00003 1.97148 A26 1.95253 0.00006 0.00120 -0.00165 -0.00044 1.95209 A27 1.91941 0.00042 -0.00223 0.00470 0.00247 1.92188 A28 1.91120 -0.00023 0.00246 -0.00565 -0.00319 1.90800 A29 1.87855 -0.00013 0.00131 -0.00172 -0.00042 1.87813 A30 1.82343 -0.00019 -0.00343 0.00517 0.00174 1.82518 A31 1.93672 0.00011 -0.00047 0.00070 0.00022 1.93694 A32 1.93885 0.00023 -0.00103 0.00217 0.00114 1.93999 A33 1.92361 0.00000 -0.00028 0.00054 0.00027 1.92387 A34 1.89603 -0.00026 0.00053 -0.00196 -0.00143 1.89460 A35 1.88159 -0.00007 0.00047 -0.00085 -0.00038 1.88121 A36 1.88529 -0.00001 0.00087 -0.00075 0.00011 1.88540 A37 1.89534 0.00016 -0.00318 0.00507 0.00189 1.89723 A38 1.94698 -0.00035 -0.00635 0.00859 0.00224 1.94922 D1 0.97707 -0.00027 0.00427 -0.01773 -0.01346 0.96361 D2 3.14139 -0.00010 0.00421 -0.01731 -0.01310 3.12829 D3 -1.03852 0.00032 0.00567 -0.01625 -0.01058 -1.04910 D4 -1.12879 -0.00030 0.00387 -0.01742 -0.01355 -1.14235 D5 1.03553 -0.00014 0.00381 -0.01701 -0.01320 1.02233 D6 3.13881 0.00028 0.00526 -0.01594 -0.01068 3.12813 D7 3.06745 -0.00033 0.00427 -0.01832 -0.01404 3.05340 D8 -1.05142 -0.00017 0.00422 -0.01790 -0.01369 -1.06510 D9 1.05186 0.00025 0.00567 -0.01684 -0.01117 1.04070 D10 0.82790 0.00021 0.03554 0.01740 0.05294 0.88084 D11 -1.16605 -0.00012 0.03254 0.01881 0.05135 -1.11470 D12 2.95090 0.00048 0.03458 0.02453 0.05910 3.01000 D13 -1.31546 0.00034 0.03376 0.01872 0.05248 -1.26299 D14 2.97376 0.00001 0.03076 0.02013 0.05090 3.02466 D15 0.80753 0.00061 0.03280 0.02585 0.05865 0.86618 D16 2.87477 0.00061 0.03686 0.01758 0.05444 2.92921 D17 0.88081 0.00028 0.03386 0.01899 0.05285 0.93367 D18 -1.28542 0.00089 0.03590 0.02471 0.06060 -1.22482 D19 -1.14711 0.00013 0.00965 -0.00880 0.00085 -1.14626 D20 3.02484 0.00024 0.00999 -0.00825 0.00174 3.02658 D21 0.93587 0.00011 0.00975 -0.00906 0.00069 0.93656 D22 0.98501 0.00043 0.01118 -0.00938 0.00180 0.98680 D23 -1.12622 0.00054 0.01152 -0.00884 0.00268 -1.12354 D24 3.06799 0.00041 0.01128 -0.00965 0.00163 3.06963 D25 3.04105 -0.00053 0.00677 -0.00977 -0.00300 3.03805 D26 0.92982 -0.00042 0.00711 -0.00923 -0.00211 0.92771 D27 -1.15915 -0.00055 0.00687 -0.01004 -0.00316 -1.16231 D28 -1.05679 -0.00007 0.00115 -0.00926 -0.00811 -1.06490 D29 -3.10695 -0.00031 0.00028 -0.00858 -0.00829 -3.11525 D30 1.05329 -0.00002 0.00386 -0.00987 -0.00601 1.04729 D31 -1.07279 -0.00003 0.01947 -0.02923 -0.00976 -1.08256 D32 -3.10304 -0.00039 0.01682 -0.02845 -0.01163 -3.11468 D33 1.07938 -0.00028 0.01683 -0.02889 -0.01206 1.06732 D34 1.04998 0.00016 0.01823 -0.02206 -0.00383 1.04615 D35 -0.98027 -0.00019 0.01558 -0.02128 -0.00570 -0.98597 D36 -3.08104 -0.00008 0.01559 -0.02173 -0.00613 -3.08717 D37 3.06501 0.00058 0.02132 -0.02296 -0.00164 3.06337 D38 1.03476 0.00023 0.01867 -0.02218 -0.00351 1.03125 D39 -1.06600 0.00034 0.01869 -0.02262 -0.00394 -1.06994 D40 -1.19732 0.00039 -0.00072 0.01992 0.01921 -1.17811 D41 0.96879 0.00016 0.00381 0.01079 0.01460 0.98339 D42 2.98684 0.00023 -0.00107 0.01909 0.01802 3.00486 D43 0.97549 -0.00002 -0.00262 0.01847 0.01585 0.99135 D44 -3.14158 -0.00024 0.00191 0.00934 0.01124 -3.13034 D45 -1.12354 -0.00018 -0.00297 0.01764 0.01466 -1.10887 D46 2.98382 0.00041 0.00017 0.01789 0.01806 3.00188 D47 -1.13325 0.00019 0.00470 0.00876 0.01345 -1.11981 D48 0.88479 0.00026 -0.00019 0.01706 0.01687 0.90166 D49 1.31933 0.00001 0.00543 -0.00968 -0.00424 1.31510 D50 -0.83506 -0.00022 0.00551 -0.01099 -0.00547 -0.84053 D51 -2.86576 0.00019 0.00379 -0.00627 -0.00249 -2.86825 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.141525 0.001800 NO RMS Displacement 0.042494 0.001200 NO Predicted change in Energy=-1.412772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.157936 -1.430474 0.344926 2 6 0 -3.056873 -0.419266 -0.047376 3 1 0 -3.402218 -0.408954 -1.081092 4 1 0 -3.709547 0.239312 0.528863 5 6 0 -1.606286 0.045395 0.053122 6 6 0 -0.701427 -0.965616 -0.657952 7 1 0 -1.116914 -1.143771 -1.650990 8 1 0 -0.782419 -1.908555 -0.112565 9 6 0 0.771358 -0.598958 -0.826268 10 1 0 0.878733 0.297969 -1.436271 11 1 0 1.263363 -1.406242 -1.371284 12 6 0 1.517281 -0.391302 0.476782 13 1 0 1.181398 0.485093 1.021828 14 1 0 1.453118 -1.264383 1.123879 15 6 0 -1.459981 1.454770 -0.513473 16 1 0 -1.660650 1.467456 -1.585015 17 1 0 -0.457810 1.844039 -0.344212 18 1 0 -2.170205 2.130178 -0.033279 19 8 0 -1.204675 0.032176 1.426496 20 1 0 -1.763427 0.636410 1.915556 21 8 0 2.933080 -0.231396 0.220009 22 8 0 3.203640 0.944424 -0.263827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089337 0.000000 3 H 1.771075 1.089925 0.000000 4 H 1.768133 1.091678 1.762570 0.000000 5 C 2.161240 1.526504 2.172152 2.165096 0.000000 6 C 2.693751 2.493878 2.789838 3.450966 1.531842 7 H 2.869086 2.619146 2.467257 3.658747 2.134853 8 H 2.465957 2.719444 3.170204 3.686847 2.127000 9 C 4.183595 3.910795 4.185663 4.755795 2.615666 10 H 4.738658 4.234673 4.353440 4.991744 2.908161 11 H 4.742768 4.625072 4.779795 5.572095 3.517253 12 C 4.791129 4.604173 5.160306 5.264990 3.182273 13 H 4.791389 4.463632 5.121633 4.921866 2.983774 14 H 4.679334 4.735618 5.400735 5.410014 3.495996 15 C 3.456087 2.505858 2.750990 2.761223 1.526032 16 H 3.790057 2.805974 2.609197 3.189795 2.169954 17 H 4.299771 3.459161 3.780015 3.729772 2.170712 18 H 3.714417 2.699268 3.010475 2.502190 2.161433 19 O 2.669151 2.409718 3.363301 2.668901 1.430952 20 H 2.946785 2.576929 3.571879 2.422393 1.960269 21 O 6.209176 5.998860 6.469961 6.666442 4.550857 22 O 6.817652 6.410970 6.792417 6.994119 4.903478 6 7 8 9 10 6 C 0.000000 7 H 1.091097 0.000000 8 H 1.092309 1.750295 0.000000 9 C 1.527045 2.131328 2.153750 0.000000 10 H 2.167795 2.471300 3.062738 1.090005 0.000000 11 H 2.136210 2.410984 2.453959 1.091247 1.748285 12 C 2.557366 3.468804 2.817446 1.515738 2.131340 13 H 2.910541 3.883219 3.297419 2.181458 2.483721 14 H 2.811805 3.784112 2.634649 2.170405 3.053723 15 C 2.540581 2.857281 3.454240 3.048691 2.767549 16 H 2.774778 2.668053 3.786402 3.280309 2.799695 17 H 2.837595 3.327025 3.773724 2.776953 2.317169 18 H 3.483026 3.800678 4.271253 4.090209 3.823794 19 O 2.365115 3.295675 2.512657 3.062349 3.550587 20 H 3.212052 4.038227 3.398897 3.933048 4.281389 21 O 3.810451 4.553626 4.090036 2.429576 2.691436 22 O 4.364990 4.995194 4.904185 2.935024 2.682857 11 12 13 14 15 11 H 0.000000 12 C 2.123659 0.000000 13 H 3.051369 1.085339 0.000000 14 H 2.506386 1.088633 1.773391 0.000000 15 C 4.042009 3.640422 3.205355 4.308231 0.000000 16 H 4.105322 4.219625 3.979686 4.949403 1.090243 17 H 3.818592 3.093827 2.529783 3.933093 1.088359 18 H 5.107437 4.496174 3.879793 5.098091 1.091412 19 O 3.998479 2.913818 2.462160 2.972626 2.419181 20 H 4.912963 3.726836 3.081175 3.819152 2.581080 21 O 2.588519 1.447753 2.055397 2.018497 4.762366 22 O 3.242957 2.275187 2.439950 3.141478 4.698099 16 17 18 19 20 16 H 0.000000 17 H 1.768681 0.000000 18 H 1.762592 1.763761 0.000000 19 O 3.367067 2.641224 2.732180 0.000000 20 H 3.599333 2.875683 2.488930 0.957331 0.000000 21 O 5.219824 4.015459 5.628917 4.318112 5.068051 22 O 5.067585 3.771205 5.507938 4.808600 5.432894 21 22 21 O 0.000000 22 O 1.299944 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 -3.182255 -1.340814 0.354949 2 6 0 -3.048649 -0.351169 -0.080261 3 1 0 -3.373749 -0.379557 -1.120185 4 1 0 -3.695720 0.348310 0.452456 5 6 0 -1.589180 0.082771 0.028645 6 6 0 -0.696200 -0.980827 -0.617795 7 1 0 -1.096860 -1.193910 -1.610045 8 1 0 -0.810987 -1.895821 -0.032348 9 6 0 0.788180 -0.657498 -0.772523 10 1 0 0.929436 0.207980 -1.419906 11 1 0 1.270376 -1.500229 -1.270632 12 6 0 1.513903 -0.408774 0.534735 13 1 0 1.189464 0.499246 1.032933 14 1 0 1.415717 -1.249786 1.218972 15 6 0 -1.397139 1.461063 -0.597618 16 1 0 -1.576851 1.429869 -1.672495 17 1 0 -0.389054 1.833550 -0.425735 18 1 0 -2.099475 2.174363 -0.162752 19 8 0 -1.214424 0.122335 1.409086 20 1 0 -1.767297 0.761337 1.859076 21 8 0 2.937893 -0.294580 0.299792 22 8 0 3.246751 0.851253 -0.230800 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3327679 0.7668641 0.7545585 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 493.2788680291 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 = 493.2636058415 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002306 -0.003720 -0.001348 Ang= 0.52 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) = -462.046268376 A.U. after 15 cycles NFock= 15 Conv=0.48D-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 -0.000128083 -0.000281390 0.000151961 2 6 0.000017491 -0.000137377 -0.000191718 3 1 -0.000098635 -0.000022380 -0.000338905 4 1 -0.000087804 0.000189114 0.000150298 5 6 -0.000004791 0.000191514 0.000008827 6 6 0.000005073 -0.000151799 0.000410013 7 1 -0.000167329 0.000046887 -0.000256733 8 1 -0.000105621 -0.000340517 0.000219082 9 6 -0.000131514 0.000434545 -0.000035819 10 1 0.000068352 0.000472194 -0.000151445 11 1 0.000041897 -0.000327708 -0.000250335 12 6 0.000007603 0.000761797 -0.000133424 13 1 -0.000168031 0.000094164 0.000189140 14 1 0.000326464 -0.000159474 0.000171308 15 6 0.000041123 -0.000122571 -0.000124901 16 1 -0.000065038 0.000007903 -0.000308612 17 1 0.000496142 0.000029949 -0.000056708 18 1 -0.000217149 0.000208503 0.000150792 19 8 0.000339609 -0.000790379 -0.000020657 20 1 -0.000479621 0.000575726 0.000383118 21 8 0.000367842 -0.002114192 0.000580846 22 8 -0.000057979 0.001435493 -0.000546128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114192 RMS 0.000418803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001489373 RMS 0.000286485 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= -9.79D-05 DEPred=-1.41D-04 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.4853D-01 5.3514D-01 Trust test= 6.93D-01 RLast= 1.78D-01 DXMaxT set to 5.35D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00269 0.00270 0.00317 0.00379 0.00564 Eigenvalues --- 0.00813 0.01060 0.03275 0.03484 0.04319 Eigenvalues --- 0.04694 0.04862 0.04996 0.05334 0.05478 Eigenvalues --- 0.05512 0.05574 0.05576 0.06224 0.06535 Eigenvalues --- 0.08608 0.09066 0.11578 0.12388 0.12726 Eigenvalues --- 0.13813 0.15785 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16014 0.16363 0.16756 Eigenvalues --- 0.21801 0.22279 0.25881 0.26106 0.28740 Eigenvalues --- 0.28851 0.28980 0.29768 0.31178 0.33967 Eigenvalues --- 0.34013 0.34039 0.34051 0.34111 0.34182 Eigenvalues --- 0.34236 0.34290 0.34373 0.34455 0.34891 Eigenvalues --- 0.35265 0.36248 0.38388 0.53278 0.54654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.82757248D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57397 0.24451 0.18153 Iteration 1 RMS(Cart)= 0.01191678 RMS(Int)= 0.00005761 Iteration 2 RMS(Cart)= 0.00010567 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 0.00033 0.00008 0.00070 0.00078 2.05933 R2 2.05966 0.00035 0.00022 0.00061 0.00083 2.06049 R3 2.06297 0.00025 0.00013 0.00050 0.00063 2.06360 R4 2.88467 0.00037 -0.00093 0.00220 0.00127 2.88594 R5 2.89476 -0.00008 -0.00132 0.00121 -0.00011 2.89465 R6 2.88378 0.00026 -0.00118 0.00214 0.00096 2.88474 R7 2.70411 0.00031 0.00116 -0.00015 0.00101 2.70512 R8 2.06187 0.00029 0.00026 0.00045 0.00071 2.06259 R9 2.06416 0.00041 0.00023 0.00066 0.00090 2.06506 R10 2.88570 0.00060 0.00017 0.00099 0.00117 2.88686 R11 2.05981 0.00048 0.00010 0.00096 0.00107 2.06088 R12 2.06216 0.00039 0.00014 0.00078 0.00092 2.06308 R13 2.86433 0.00046 -0.00063 0.00188 0.00125 2.86558 R14 2.05099 0.00022 -0.00047 0.00124 0.00077 2.05176 R15 2.05722 0.00021 0.00020 0.00033 0.00053 2.05775 R16 2.73586 0.00022 0.00193 -0.00109 0.00084 2.73670 R17 2.06026 0.00032 0.00021 0.00055 0.00076 2.06102 R18 2.05670 0.00046 0.00020 0.00077 0.00097 2.05767 R19 2.06247 0.00034 0.00015 0.00064 0.00079 2.06326 R20 1.80909 0.00084 0.00042 0.00086 0.00128 1.81038 R21 2.45654 0.00149 0.00294 -0.00064 0.00230 2.45884 A1 1.89752 -0.00004 0.00029 -0.00027 0.00002 1.89754 A2 1.89067 -0.00002 0.00035 -0.00060 -0.00025 1.89041 A3 1.92518 0.00015 0.00009 0.00053 0.00062 1.92580 A4 1.88124 0.00005 0.00014 -0.00013 0.00001 1.88125 A5 1.93977 0.00000 -0.00046 0.00065 0.00019 1.93996 A6 1.92810 -0.00014 -0.00038 -0.00022 -0.00060 1.92749 A7 1.90695 0.00007 0.00010 -0.00009 0.00001 1.90697 A8 1.92601 0.00018 0.00063 -0.00011 0.00052 1.92653 A9 1.90400 -0.00016 -0.00047 0.00130 0.00083 1.90483 A10 1.96120 -0.00042 -0.00053 -0.00159 -0.00212 1.95908 A11 1.84797 0.00017 0.00073 -0.00101 -0.00028 1.84769 A12 1.91556 0.00015 -0.00048 0.00155 0.00108 1.91663 A13 1.88105 -0.00020 -0.00130 -0.00072 -0.00202 1.87903 A14 1.86939 0.00001 0.00151 0.00013 0.00164 1.87103 A15 2.05150 0.00013 -0.00036 -0.00043 -0.00078 2.05072 A16 1.86005 0.00004 0.00036 0.00003 0.00039 1.86044 A17 1.88195 -0.00015 -0.00129 -0.00015 -0.00143 1.88051 A18 1.91115 0.00016 0.00110 0.00114 0.00225 1.91340 A19 1.93293 -0.00018 0.00071 -0.00046 0.00025 1.93318 A20 1.88837 -0.00038 -0.00098 -0.00035 -0.00133 1.88704 A21 1.99629 0.00088 0.00040 0.00081 0.00121 1.99750 A22 1.85962 0.00016 0.00037 -0.00015 0.00023 1.85984 A23 1.89642 -0.00030 -0.00071 0.00072 0.00001 1.89643 A24 1.88476 -0.00021 0.00020 -0.00065 -0.00045 1.88431 A25 1.97148 0.00004 0.00016 0.00079 0.00095 1.97243 A26 1.95209 0.00025 0.00067 -0.00005 0.00063 1.95273 A27 1.92188 -0.00022 -0.00195 0.00136 -0.00059 1.92130 A28 1.90800 -0.00008 0.00235 -0.00244 -0.00009 1.90791 A29 1.87813 0.00025 0.00070 0.00087 0.00157 1.87971 A30 1.82518 -0.00026 -0.00212 -0.00060 -0.00272 1.82246 A31 1.93694 0.00000 -0.00028 0.00018 -0.00011 1.93683 A32 1.93999 -0.00011 -0.00090 0.00058 -0.00032 1.93967 A33 1.92387 0.00004 -0.00022 0.00061 0.00038 1.92426 A34 1.89460 -0.00001 0.00082 -0.00139 -0.00056 1.89403 A35 1.88121 0.00000 0.00035 -0.00037 -0.00001 1.88120 A36 1.88540 0.00009 0.00030 0.00034 0.00064 1.88604 A37 1.89723 -0.00008 -0.00208 0.00178 -0.00030 1.89692 A38 1.94922 -0.00093 -0.00350 0.00105 -0.00246 1.94676 D1 0.96361 0.00021 0.00745 -0.00381 0.00363 0.96724 D2 3.12829 -0.00015 0.00727 -0.00596 0.00132 3.12960 D3 -1.04910 0.00006 0.00678 -0.00328 0.00350 -1.04560 D4 -1.14235 0.00016 0.00733 -0.00426 0.00307 -1.13927 D5 1.02233 -0.00019 0.00715 -0.00640 0.00075 1.02309 D6 3.12813 0.00001 0.00666 -0.00372 0.00294 3.13107 D7 3.05340 0.00019 0.00770 -0.00437 0.00333 3.05674 D8 -1.06510 -0.00017 0.00752 -0.00651 0.00101 -1.06409 D9 1.04070 0.00004 0.00703 -0.00384 0.00320 1.04389 D10 0.88084 -0.00003 -0.00829 -0.00383 -0.01212 0.86872 D11 -1.11470 0.00002 -0.00882 -0.00358 -0.01240 -1.12710 D12 3.01000 -0.00029 -0.01130 -0.00492 -0.01621 2.99379 D13 -1.26299 -0.00002 -0.00880 -0.00254 -0.01135 -1.27433 D14 3.02466 0.00003 -0.00933 -0.00229 -0.01163 3.01303 D15 0.86618 -0.00029 -0.01182 -0.00363 -0.01544 0.85073 D16 2.92921 -0.00008 -0.00839 -0.00290 -0.01129 2.91792 D17 0.93367 -0.00003 -0.00892 -0.00265 -0.01157 0.92210 D18 -1.22482 -0.00035 -0.01141 -0.00398 -0.01538 -1.24020 D19 -1.14626 0.00004 0.00351 0.00668 0.01019 -1.13607 D20 3.02658 0.00012 0.00327 0.00793 0.01120 3.03778 D21 0.93656 0.00006 0.00362 0.00673 0.01035 0.94691 D22 0.98680 -0.00004 0.00372 0.00538 0.00910 0.99590 D23 -1.12354 0.00005 0.00348 0.00663 0.01011 -1.11343 D24 3.06963 -0.00002 0.00383 0.00543 0.00926 3.07889 D25 3.03805 0.00002 0.00400 0.00415 0.00815 3.04620 D26 0.92771 0.00010 0.00376 0.00540 0.00915 0.93686 D27 -1.16231 0.00004 0.00411 0.00420 0.00831 -1.15401 D28 -1.06490 -0.00007 0.00392 -0.00650 -0.00258 -1.06748 D29 -3.11525 -0.00016 0.00365 -0.00651 -0.00286 -3.11811 D30 1.04729 0.00015 0.00411 -0.00486 -0.00075 1.04654 D31 -1.08256 0.00018 0.01197 0.00960 0.02157 -1.06098 D32 -3.11468 0.00031 0.01171 0.01023 0.02194 -3.09273 D33 1.06732 0.00029 0.01189 0.01079 0.02269 1.09001 D34 1.04615 -0.00011 0.00895 0.00822 0.01717 1.06332 D35 -0.98597 0.00001 0.00868 0.00886 0.01754 -0.96843 D36 -3.08717 0.00000 0.00887 0.00942 0.01829 -3.06888 D37 3.06337 -0.00007 0.00926 0.00878 0.01804 3.08141 D38 1.03125 0.00006 0.00899 0.00941 0.01840 1.04966 D39 -1.06994 0.00004 0.00918 0.00997 0.01915 -1.05079 D40 -1.17811 -0.00008 -0.00847 0.00742 -0.00105 -1.17916 D41 0.98339 0.00004 -0.00469 0.00474 0.00005 0.98345 D42 3.00486 -0.00027 -0.00811 0.00482 -0.00329 3.00157 D43 0.99135 0.00008 -0.00781 0.00796 0.00015 0.99150 D44 -3.13034 0.00020 -0.00402 0.00528 0.00125 -3.12908 D45 -1.10887 -0.00011 -0.00744 0.00536 -0.00208 -1.11096 D46 3.00188 0.00000 -0.00763 0.00781 0.00019 3.00207 D47 -1.11981 0.00012 -0.00384 0.00514 0.00129 -1.11851 D48 0.90166 -0.00019 -0.00726 0.00521 -0.00205 0.89961 D49 1.31510 0.00001 0.00399 -0.00283 0.00116 1.31626 D50 -0.84053 -0.00007 0.00454 -0.00521 -0.00066 -0.84119 D51 -2.86825 0.00004 0.00258 -0.00253 0.00005 -2.86820 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.037710 0.001800 NO RMS Displacement 0.011933 0.001200 NO Predicted change in Energy=-2.937020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.167950 -1.427945 0.342019 2 6 0 -3.061391 -0.418328 -0.054058 3 1 0 -3.398519 -0.411793 -1.090977 4 1 0 -3.717548 0.244220 0.514246 5 6 0 -1.610374 0.044897 0.056559 6 6 0 -0.701597 -0.967969 -0.646707 7 1 0 -1.118756 -1.154846 -1.637854 8 1 0 -0.776733 -1.907779 -0.094180 9 6 0 0.768669 -0.592728 -0.823523 10 1 0 0.867253 0.311309 -1.425470 11 1 0 1.258616 -1.393059 -1.381472 12 6 0 1.526705 -0.395981 0.474991 13 1 0 1.193634 0.473591 1.033337 14 1 0 1.473073 -1.276314 1.113640 15 6 0 -1.456755 1.452623 -0.513557 16 1 0 -1.658733 1.463934 -1.585280 17 1 0 -0.451346 1.836102 -0.347017 18 1 0 -2.162596 2.133709 -0.033969 19 8 0 -1.217653 0.033310 1.433073 20 1 0 -1.777933 0.641153 1.917220 21 8 0 2.940090 -0.231416 0.205663 22 8 0 3.201448 0.951618 -0.268828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089752 0.000000 3 H 1.771780 1.090367 0.000000 4 H 1.768575 1.092009 1.763201 0.000000 5 C 2.162590 1.527175 2.173216 2.165500 0.000000 6 C 2.696675 2.494387 2.789283 3.451548 1.531783 7 H 2.862460 2.612413 2.459374 3.652759 2.133567 8 H 2.477586 2.727588 3.178890 3.694548 2.128526 9 C 4.189635 3.910480 4.179680 4.755655 2.615522 10 H 4.736232 4.224617 4.339536 4.978695 2.899315 11 H 4.750381 4.623266 4.768246 5.571054 3.516639 12 C 4.808578 4.618551 5.168205 5.283331 3.195422 13 H 4.808032 4.481427 5.136583 4.943862 3.000056 14 H 4.707174 4.760359 5.416654 5.441860 3.517195 15 C 3.458016 2.507281 2.753164 2.761848 1.526541 16 H 3.788823 2.802677 2.605675 3.183462 2.170631 17 H 4.302175 3.461302 3.780521 3.734158 2.171321 18 H 3.719877 2.705758 3.020654 2.507705 2.162470 19 O 2.670080 2.411412 3.365282 2.671741 1.431487 20 H 2.948657 2.579865 3.575507 2.426520 1.961035 21 O 6.225626 6.010005 6.472385 6.681736 4.561283 22 O 6.826762 6.414517 6.789284 6.999008 4.907305 6 7 8 9 10 6 C 0.000000 7 H 1.091475 0.000000 8 H 1.092783 1.751234 0.000000 9 C 1.527662 2.131076 2.156285 0.000000 10 H 2.168944 2.477690 3.065840 1.090570 0.000000 11 H 2.136121 2.402992 2.462662 1.091734 1.749277 12 C 2.559435 3.469647 2.813417 1.516399 2.132343 13 H 2.914197 3.890272 3.290071 2.183017 2.485678 14 H 2.814797 3.781937 2.630438 2.171652 3.055265 15 C 2.539146 2.859577 3.454072 3.038429 2.745031 16 H 2.776902 2.674387 3.790746 3.271455 2.781132 17 H 2.831122 3.325276 3.766490 2.759476 2.286211 18 H 3.482868 3.804818 4.272922 4.080339 3.799658 19 O 2.365240 3.294251 2.508932 3.070770 3.548998 20 H 3.212709 4.037162 3.397821 3.939456 4.275440 21 O 3.811945 4.552527 4.088382 2.429987 2.692916 22 O 4.365932 4.997557 4.902303 2.934468 2.682588 11 12 13 14 15 11 H 0.000000 12 C 2.124262 0.000000 13 H 3.052852 1.085745 0.000000 14 H 2.507031 1.088915 1.773894 0.000000 15 C 4.027955 3.646313 3.221171 4.321893 0.000000 16 H 4.088382 4.225046 3.996740 4.959973 1.090647 17 H 3.797571 3.093635 2.543181 3.940055 1.088870 18 H 5.094952 4.502145 3.893508 5.115011 1.091830 19 O 4.010998 2.938318 2.483534 3.009511 2.420948 20 H 4.923415 3.751840 3.104760 3.858945 2.582697 21 O 2.587617 1.448197 2.057228 2.017021 4.762930 22 O 3.241925 2.274654 2.440381 3.140410 4.691455 16 17 18 19 20 16 H 0.000000 17 H 1.769064 0.000000 18 H 1.763247 1.764920 0.000000 19 O 3.369227 2.646886 2.730715 0.000000 20 H 3.599817 2.883489 2.486530 0.958010 0.000000 21 O 5.218320 4.010227 5.629266 4.343206 5.094167 22 O 5.061311 3.759166 5.497768 4.823713 5.446965 21 22 21 O 0.000000 22 O 1.301161 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 -3.192697 -1.342407 0.326599 2 6 0 -3.052334 -0.348269 -0.097131 3 1 0 -3.367388 -0.365029 -1.140855 4 1 0 -3.703269 0.347284 0.436697 5 6 0 -1.592690 0.082168 0.031037 6 6 0 -0.695313 -0.973780 -0.621685 7 1 0 -1.096211 -1.180433 -1.615613 8 1 0 -0.805781 -1.894171 -0.043021 9 6 0 0.787364 -0.640496 -0.777701 10 1 0 0.921397 0.242064 -1.404172 11 1 0 1.268473 -1.469307 -1.300663 12 6 0 1.522764 -0.423021 0.530487 13 1 0 1.200191 0.471120 1.055178 14 1 0 1.433490 -1.281886 1.193901 15 6 0 -1.391565 1.467643 -0.577515 16 1 0 -1.570693 1.451259 -1.653227 17 1 0 -0.380480 1.831094 -0.400748 18 1 0 -2.089829 2.180239 -0.133976 19 8 0 -1.229317 0.102860 1.415481 20 1 0 -1.784047 0.738818 1.868930 21 8 0 2.945195 -0.301668 0.287097 22 8 0 3.246308 0.859544 -0.216826 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3320138 0.7648059 0.7523356 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 492.9015457573 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 = 492.8862992991 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007359 0.000425 0.000032 Ang= -0.84 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) = -462.046295953 A.U. after 14 cycles NFock= 14 Conv=0.56D-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 -0.000011575 -0.000041076 0.000046118 2 6 0.000039495 0.000027089 -0.000006653 3 1 0.000030010 -0.000000717 -0.000047368 4 1 -0.000007274 0.000036714 0.000047159 5 6 0.000067385 0.000105231 0.000078301 6 6 0.000088657 -0.000014602 -0.000000250 7 1 0.000002290 -0.000012406 -0.000070175 8 1 -0.000027514 -0.000032220 0.000039196 9 6 0.000006369 0.000002468 0.000001293 10 1 0.000033595 0.000011157 0.000021329 11 1 0.000020343 -0.000065138 -0.000035305 12 6 -0.000033567 0.000215246 -0.000127655 13 1 -0.000096713 0.000031276 0.000022594 14 1 0.000039877 -0.000100887 0.000024651 15 6 -0.000060337 -0.000026388 0.000104058 16 1 -0.000013563 -0.000039908 -0.000055104 17 1 0.000053949 0.000014746 0.000036842 18 1 -0.000056409 0.000019318 0.000022710 19 8 0.000008971 -0.000190061 -0.000161703 20 1 -0.000054426 0.000172202 0.000043085 21 8 -0.000067887 -0.000595005 0.000223013 22 8 0.000038326 0.000482961 -0.000206135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595005 RMS 0.000120408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521868 RMS 0.000069191 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.76D-05 DEPred=-2.94D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.9999D-01 2.3229D-01 Trust test= 9.39D-01 RLast= 7.74D-02 DXMaxT set to 5.35D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00271 0.00276 0.00356 0.00369 0.00565 Eigenvalues --- 0.00810 0.01032 0.03263 0.03550 0.04437 Eigenvalues --- 0.04696 0.04889 0.04936 0.05333 0.05475 Eigenvalues --- 0.05495 0.05570 0.05575 0.06309 0.06555 Eigenvalues --- 0.08630 0.09065 0.11646 0.12398 0.12723 Eigenvalues --- 0.13723 0.15887 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16089 0.16360 0.16757 Eigenvalues --- 0.21905 0.22410 0.25247 0.26219 0.28789 Eigenvalues --- 0.28890 0.29109 0.29991 0.31483 0.33578 Eigenvalues --- 0.33971 0.34024 0.34041 0.34053 0.34140 Eigenvalues --- 0.34193 0.34259 0.34308 0.34408 0.34538 Eigenvalues --- 0.35151 0.37122 0.39244 0.52607 0.55227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.03848174D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86919 0.06119 0.03668 0.03293 Iteration 1 RMS(Cart)= 0.00341006 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 0.00006 -0.00009 0.00033 0.00025 2.05958 R2 2.06049 0.00004 -0.00007 0.00027 0.00020 2.06069 R3 2.06360 0.00005 -0.00006 0.00027 0.00021 2.06381 R4 2.88594 -0.00006 -0.00032 0.00036 0.00003 2.88597 R5 2.89465 0.00010 -0.00022 0.00059 0.00037 2.89502 R6 2.88474 -0.00008 -0.00033 0.00027 -0.00006 2.88468 R7 2.70512 -0.00013 0.00007 -0.00023 -0.00016 2.70496 R8 2.06259 0.00006 -0.00005 0.00031 0.00026 2.06285 R9 2.06506 0.00005 -0.00008 0.00031 0.00024 2.06530 R10 2.88686 -0.00005 -0.00013 0.00013 -0.00001 2.88686 R11 2.06088 0.00000 -0.00012 0.00025 0.00013 2.06101 R12 2.06308 0.00007 -0.00009 0.00041 0.00031 2.06339 R13 2.86558 -0.00010 -0.00027 0.00015 -0.00012 2.86546 R14 2.05176 0.00007 -0.00017 0.00046 0.00029 2.05205 R15 2.05775 0.00009 -0.00003 0.00035 0.00031 2.05806 R16 2.73670 -0.00005 0.00022 -0.00023 -0.00001 2.73669 R17 2.06102 0.00006 -0.00006 0.00031 0.00024 2.06127 R18 2.05767 0.00006 -0.00009 0.00036 0.00027 2.05794 R19 2.06326 0.00006 -0.00008 0.00033 0.00025 2.06351 R20 1.81038 0.00016 -0.00009 0.00052 0.00043 1.81081 R21 2.45884 0.00052 0.00021 0.00081 0.00102 2.45985 A1 1.89754 0.00002 0.00005 0.00012 0.00016 1.89770 A2 1.89041 0.00000 0.00009 -0.00020 -0.00011 1.89031 A3 1.92580 0.00001 -0.00007 0.00021 0.00014 1.92594 A4 1.88125 0.00004 0.00002 0.00023 0.00025 1.88150 A5 1.93996 -0.00005 -0.00010 -0.00010 -0.00020 1.93976 A6 1.92749 -0.00003 0.00001 -0.00025 -0.00024 1.92725 A7 1.90697 -0.00001 0.00002 0.00005 0.00008 1.90704 A8 1.92653 -0.00004 0.00005 -0.00029 -0.00024 1.92628 A9 1.90483 0.00001 -0.00017 0.00006 -0.00011 1.90473 A10 1.95908 0.00006 0.00018 0.00018 0.00036 1.95944 A11 1.84769 -0.00001 0.00014 -0.00014 0.00000 1.84769 A12 1.91663 -0.00002 -0.00022 0.00013 -0.00009 1.91655 A13 1.87903 0.00006 0.00006 0.00031 0.00036 1.87940 A14 1.87103 -0.00003 0.00004 -0.00034 -0.00030 1.87073 A15 2.05072 -0.00006 0.00001 -0.00035 -0.00034 2.05038 A16 1.86044 0.00000 0.00002 0.00012 0.00014 1.86058 A17 1.88051 -0.00002 -0.00001 -0.00009 -0.00010 1.88042 A18 1.91340 0.00005 -0.00011 0.00039 0.00028 1.91368 A19 1.93318 0.00007 0.00009 0.00004 0.00013 1.93331 A20 1.88704 0.00003 0.00002 0.00023 0.00025 1.88729 A21 1.99750 -0.00015 -0.00012 -0.00047 -0.00059 1.99691 A22 1.85984 -0.00002 0.00004 0.00018 0.00023 1.86007 A23 1.89643 0.00000 -0.00012 -0.00034 -0.00046 1.89596 A24 1.88431 0.00007 0.00010 0.00041 0.00052 1.88483 A25 1.97243 -0.00006 -0.00010 -0.00005 -0.00015 1.97228 A26 1.95273 0.00001 0.00004 -0.00008 -0.00004 1.95269 A27 1.92130 -0.00001 -0.00026 0.00020 -0.00006 1.92124 A28 1.90791 0.00002 0.00041 -0.00034 0.00007 1.90799 A29 1.87971 0.00007 -0.00008 0.00090 0.00082 1.88053 A30 1.82246 -0.00003 -0.00002 -0.00063 -0.00064 1.82181 A31 1.93683 -0.00005 -0.00004 -0.00027 -0.00030 1.93653 A32 1.93967 -0.00001 -0.00011 0.00010 -0.00002 1.93966 A33 1.92426 -0.00001 -0.00009 0.00005 -0.00004 1.92422 A34 1.89403 0.00004 0.00021 -0.00008 0.00013 1.89416 A35 1.88120 0.00003 0.00006 0.00000 0.00006 1.88125 A36 1.88604 0.00002 -0.00003 0.00021 0.00018 1.88623 A37 1.89692 -0.00005 -0.00032 0.00006 -0.00026 1.89666 A38 1.94676 -0.00016 -0.00030 -0.00044 -0.00073 1.94603 D1 0.96724 -0.00001 0.00077 0.00120 0.00198 0.96922 D2 3.12960 0.00004 0.00105 0.00128 0.00233 3.13193 D3 -1.04560 0.00000 0.00069 0.00131 0.00200 -1.04360 D4 -1.13927 -0.00001 0.00082 0.00098 0.00181 -1.13747 D5 1.02309 0.00004 0.00110 0.00106 0.00216 1.02524 D6 3.13107 -0.00001 0.00074 0.00108 0.00183 3.13290 D7 3.05674 -0.00002 0.00085 0.00093 0.00178 3.05852 D8 -1.06409 0.00003 0.00113 0.00100 0.00213 -1.06196 D9 1.04389 -0.00001 0.00077 0.00103 0.00180 1.04570 D10 0.86872 0.00000 0.00049 -0.00220 -0.00171 0.86701 D11 -1.12710 -0.00001 0.00042 -0.00232 -0.00190 -1.12900 D12 2.99379 -0.00001 0.00052 -0.00231 -0.00178 2.99201 D13 -1.27433 0.00001 0.00029 -0.00199 -0.00170 -1.27604 D14 3.01303 0.00000 0.00022 -0.00211 -0.00189 3.01114 D15 0.85073 0.00000 0.00033 -0.00210 -0.00177 0.84896 D16 2.91792 0.00000 0.00037 -0.00217 -0.00180 2.91612 D17 0.92210 -0.00001 0.00030 -0.00229 -0.00199 0.92011 D18 -1.24020 -0.00001 0.00041 -0.00228 -0.00187 -1.24207 D19 -1.13607 -0.00002 -0.00069 -0.00156 -0.00225 -1.13832 D20 3.03778 -0.00002 -0.00086 -0.00134 -0.00220 3.03558 D21 0.94691 -0.00003 -0.00069 -0.00170 -0.00239 0.94452 D22 0.99590 -0.00001 -0.00050 -0.00157 -0.00207 0.99383 D23 -1.11343 -0.00001 -0.00067 -0.00135 -0.00202 -1.11545 D24 3.07889 -0.00002 -0.00050 -0.00171 -0.00221 3.07668 D25 3.04620 0.00001 -0.00036 -0.00154 -0.00191 3.04429 D26 0.93686 0.00001 -0.00053 -0.00132 -0.00185 0.93501 D27 -1.15401 0.00000 -0.00037 -0.00168 -0.00205 -1.15605 D28 -1.06748 -0.00003 0.00099 -0.00509 -0.00410 -1.07158 D29 -3.11811 -0.00002 0.00097 -0.00511 -0.00413 -3.12224 D30 1.04654 -0.00009 0.00080 -0.00532 -0.00452 1.04202 D31 -1.06098 -0.00001 -0.00072 -0.00273 -0.00345 -1.06444 D32 -3.09273 -0.00004 -0.00084 -0.00311 -0.00395 -3.09668 D33 1.09001 -0.00007 -0.00090 -0.00350 -0.00441 1.08560 D34 1.06332 0.00002 -0.00065 -0.00264 -0.00329 1.06003 D35 -0.96843 -0.00001 -0.00076 -0.00302 -0.00378 -0.97221 D36 -3.06888 -0.00004 -0.00083 -0.00341 -0.00424 -3.07312 D37 3.08141 0.00003 -0.00069 -0.00233 -0.00303 3.07838 D38 1.04966 0.00000 -0.00080 -0.00272 -0.00352 1.04614 D39 -1.05079 -0.00003 -0.00087 -0.00311 -0.00398 -1.05477 D40 -1.17916 0.00003 -0.00125 0.00377 0.00252 -1.17664 D41 0.98345 0.00003 -0.00075 0.00321 0.00247 0.98591 D42 3.00157 -0.00001 -0.00090 0.00251 0.00161 3.00318 D43 0.99150 0.00001 -0.00131 0.00322 0.00190 0.99340 D44 -3.12908 0.00001 -0.00081 0.00266 0.00185 -3.12723 D45 -1.11096 -0.00003 -0.00096 0.00196 0.00100 -1.10996 D46 3.00207 0.00003 -0.00127 0.00347 0.00220 3.00427 D47 -1.11851 0.00002 -0.00076 0.00292 0.00215 -1.11636 D48 0.89961 -0.00001 -0.00092 0.00222 0.00130 0.90091 D49 1.31626 -0.00002 0.00054 -0.00186 -0.00132 1.31494 D50 -0.84119 0.00001 0.00087 -0.00251 -0.00164 -0.84283 D51 -2.86820 -0.00003 0.00044 -0.00222 -0.00177 -2.86997 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.011517 0.001800 NO RMS Displacement 0.003412 0.001200 NO Predicted change in Energy=-1.768554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.170284 -1.426717 0.341210 2 6 0 -3.061398 -0.417330 -0.055178 3 1 0 -3.397123 -0.410444 -1.092661 4 1 0 -3.716993 0.246647 0.512326 5 6 0 -1.609737 0.043541 0.057038 6 6 0 -0.701834 -0.969743 -0.647181 7 1 0 -1.119322 -1.156180 -1.638423 8 1 0 -0.777410 -1.909662 -0.094649 9 6 0 0.768489 -0.594902 -0.824343 10 1 0 0.867453 0.307474 -1.428841 11 1 0 1.259188 -1.397004 -1.379403 12 6 0 1.524779 -0.393322 0.474374 13 1 0 1.188983 0.476938 1.030305 14 1 0 1.472513 -1.272404 1.115140 15 6 0 -1.454083 1.452031 -0.510552 16 1 0 -1.653445 1.464723 -1.582881 17 1 0 -0.448780 1.834837 -0.340922 18 1 0 -2.161035 2.132719 -0.031735 19 8 0 -1.218068 0.029286 1.433740 20 1 0 -1.775610 0.640199 1.917634 21 8 0 2.938177 -0.227315 0.206028 22 8 0 3.197141 0.954939 -0.273170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089882 0.000000 3 H 1.772077 1.090472 0.000000 4 H 1.768706 1.092122 1.763539 0.000000 5 C 2.162804 1.527192 2.173168 2.165426 0.000000 6 C 2.697960 2.494629 2.788521 3.451847 1.531978 7 H 2.863317 2.612322 2.458120 3.652607 2.134110 8 H 2.479729 2.728592 3.179085 3.695840 2.128563 9 C 4.190986 3.910394 4.178318 4.755464 2.615416 10 H 4.737491 4.224709 4.337630 4.978853 2.900684 11 H 4.752012 4.623938 4.768307 5.571589 3.516996 12 C 4.809289 4.616712 5.165367 5.280831 3.192211 13 H 4.806450 4.477022 5.130965 4.938617 2.994647 14 H 4.709388 4.759952 5.415784 5.440760 3.514477 15 C 3.458039 2.507058 2.753737 2.760433 1.526510 16 H 3.789901 2.803271 2.607101 3.183054 2.170484 17 H 4.302282 3.461168 3.781418 3.732506 2.171390 18 H 3.718503 2.704433 3.020126 2.504851 2.162516 19 O 2.669216 2.411267 3.365167 2.672241 1.431404 20 H 2.949978 2.581396 3.577014 2.428732 1.960951 21 O 6.226566 6.008264 6.469633 6.679052 4.558407 22 O 6.825969 6.410925 6.783815 6.994564 4.903647 6 7 8 9 10 6 C 0.000000 7 H 1.091612 0.000000 8 H 1.092909 1.751536 0.000000 9 C 1.527659 2.131100 2.156583 0.000000 10 H 2.169087 2.476587 3.066159 1.090639 0.000000 11 H 2.136424 2.404661 2.461939 1.091900 1.749613 12 C 2.558897 3.469458 2.814809 1.516336 2.131999 13 H 2.912393 3.888117 3.290605 2.182974 2.485860 14 H 2.815166 3.783282 2.632838 2.171693 3.055151 15 C 2.539594 2.861279 3.454250 3.037800 2.746415 16 H 2.776279 2.675351 3.790613 3.268517 2.778108 17 H 2.832578 3.328561 3.766951 2.760267 2.291042 18 H 3.483291 3.805715 4.273081 4.080473 3.801995 19 O 2.365331 3.294430 2.507922 3.071638 3.552627 20 H 3.212971 4.037726 3.398158 3.939080 4.277310 21 O 3.811672 4.552810 4.089778 2.429882 2.691968 22 O 4.364206 4.995257 4.902536 2.933283 2.679968 11 12 13 14 15 11 H 0.000000 12 C 2.124714 0.000000 13 H 3.053405 1.085897 0.000000 14 H 2.506747 1.089081 1.774200 0.000000 15 C 4.029112 3.639922 3.211050 4.316293 0.000000 16 H 4.088315 4.217314 3.985456 4.954068 1.090777 17 H 3.800052 3.086153 2.531091 3.932738 1.089013 18 H 5.096380 4.496917 3.884863 5.110074 1.091964 19 O 4.010596 2.936358 2.481340 3.005849 2.420781 20 H 4.922464 3.747497 3.098842 3.853875 2.580415 21 O 2.588584 1.448192 2.057932 2.016648 4.756641 22 O 3.242075 2.274516 2.441359 3.140511 4.683731 16 17 18 19 20 16 H 0.000000 17 H 1.769368 0.000000 18 H 1.763497 1.765262 0.000000 19 O 3.368981 2.645987 2.731526 0.000000 20 H 3.598384 2.879013 2.485198 0.958238 0.000000 21 O 5.210199 4.002887 5.623900 4.341370 5.089397 22 O 5.050090 3.751206 5.491403 4.823324 5.443063 21 22 21 O 0.000000 22 O 1.301698 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 -3.195901 -1.337210 0.328400 2 6 0 -3.052007 -0.344869 -0.098677 3 1 0 -3.365035 -0.364372 -1.143073 4 1 0 -3.701972 0.354399 0.431701 5 6 0 -1.591478 0.082262 0.030669 6 6 0 -0.695595 -0.977057 -0.619093 7 1 0 -1.096419 -1.186062 -1.612710 8 1 0 -0.807732 -1.895582 -0.037553 9 6 0 0.787548 -0.646109 -0.775626 10 1 0 0.923190 0.232557 -1.407323 11 1 0 1.268812 -1.478744 -1.292684 12 6 0 1.520761 -0.420274 0.532301 13 1 0 1.196084 0.476528 1.051438 14 1 0 1.431622 -1.275637 1.200511 15 6 0 -1.386663 1.466384 -0.579651 16 1 0 -1.562506 1.448021 -1.656004 17 1 0 -0.375523 1.828865 -0.400340 18 1 0 -2.085608 2.180672 -0.139591 19 8 0 -1.230030 0.104405 1.415509 20 1 0 -1.781595 0.745332 1.866296 21 8 0 2.943482 -0.299590 0.290302 22 8 0 3.243696 0.858836 -0.221887 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3302984 0.7656590 0.7531460 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 492.9745172997 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 = 492.9592590696 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001507 0.000149 0.000200 Ang= 0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046297624 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.000015857 0.000030362 -0.000008981 2 6 -0.000011749 0.000002563 0.000000822 3 1 0.000019867 0.000001290 0.000028301 4 1 0.000021719 -0.000021145 -0.000000259 5 6 0.000020908 0.000041366 0.000011247 6 6 0.000012610 -0.000003154 -0.000022387 7 1 0.000011397 0.000000032 0.000029736 8 1 -0.000004323 0.000040055 -0.000013125 9 6 0.000007837 -0.000010531 0.000002610 10 1 -0.000002326 -0.000032249 0.000018690 11 1 -0.000019641 0.000029698 0.000027875 12 6 0.000067050 -0.000028944 -0.000035127 13 1 0.000026512 -0.000049373 -0.000025606 14 1 -0.000019563 0.000006995 -0.000004935 15 6 -0.000024788 0.000001121 0.000015705 16 1 0.000003183 -0.000002462 0.000029842 17 1 -0.000029962 -0.000005739 -0.000014286 18 1 0.000012682 -0.000023549 -0.000014078 19 8 -0.000125741 -0.000031265 0.000010635 20 1 0.000072865 0.000007628 -0.000049293 21 8 -0.000087028 -0.000012344 0.000051308 22 8 0.000032636 0.000059644 -0.000038696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125741 RMS 0.000032264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074671 RMS 0.000023189 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= -1.67D-06 DEPred=-1.77D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.9999D-01 5.4911D-02 Trust test= 9.45D-01 RLast= 1.83D-02 DXMaxT set to 5.35D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00271 0.00280 0.00325 0.00395 0.00587 Eigenvalues --- 0.00733 0.00889 0.03284 0.03551 0.04446 Eigenvalues --- 0.04698 0.04902 0.05006 0.05400 0.05477 Eigenvalues --- 0.05534 0.05571 0.05577 0.06269 0.06546 Eigenvalues --- 0.08621 0.09060 0.11649 0.12459 0.12757 Eigenvalues --- 0.13921 0.15866 0.15941 0.16000 0.16000 Eigenvalues --- 0.16010 0.16011 0.16112 0.16362 0.16752 Eigenvalues --- 0.21973 0.22340 0.25929 0.26934 0.28813 Eigenvalues --- 0.28884 0.29049 0.29891 0.31921 0.33969 Eigenvalues --- 0.34019 0.34040 0.34052 0.34128 0.34187 Eigenvalues --- 0.34248 0.34308 0.34361 0.34453 0.34906 Eigenvalues --- 0.36714 0.37600 0.38960 0.51637 0.55046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55230316D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09280 -0.06031 -0.01318 -0.00889 -0.01042 Iteration 1 RMS(Cart)= 0.00156645 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00003 0.00004 -0.00006 -0.00002 2.05956 R2 2.06069 -0.00003 0.00003 -0.00007 -0.00004 2.06066 R3 2.06381 -0.00003 0.00003 -0.00005 -0.00002 2.06379 R4 2.88597 -0.00005 0.00009 -0.00021 -0.00012 2.88585 R5 2.89502 0.00002 0.00011 0.00007 0.00018 2.89519 R6 2.88468 -0.00004 0.00009 -0.00020 -0.00012 2.88457 R7 2.70496 -0.00005 -0.00004 -0.00024 -0.00028 2.70468 R8 2.06285 -0.00003 0.00003 -0.00006 -0.00002 2.06282 R9 2.06530 -0.00004 0.00004 -0.00009 -0.00005 2.06525 R10 2.88686 0.00000 0.00004 -0.00006 -0.00002 2.88683 R11 2.06101 -0.00004 0.00004 -0.00009 -0.00005 2.06096 R12 2.06339 -0.00005 0.00005 -0.00009 -0.00004 2.06336 R13 2.86546 -0.00003 0.00006 -0.00019 -0.00012 2.86534 R14 2.05205 -0.00006 0.00007 -0.00013 -0.00006 2.05199 R15 2.05806 -0.00001 0.00004 0.00003 0.00007 2.05813 R16 2.73669 -0.00005 -0.00007 -0.00022 -0.00029 2.73639 R17 2.06127 -0.00003 0.00004 -0.00005 -0.00002 2.06125 R18 2.05794 -0.00003 0.00005 -0.00004 0.00000 2.05794 R19 2.06351 -0.00003 0.00004 -0.00005 -0.00001 2.06350 R20 1.81081 -0.00006 0.00006 -0.00005 0.00001 1.81081 R21 2.45985 0.00007 0.00002 0.00030 0.00031 2.46016 A1 1.89770 0.00001 0.00000 0.00009 0.00009 1.89780 A2 1.89031 0.00001 -0.00004 -0.00002 -0.00006 1.89025 A3 1.92594 -0.00002 0.00003 -0.00012 -0.00009 1.92586 A4 1.88150 0.00001 0.00002 0.00022 0.00024 1.88174 A5 1.93976 -0.00001 0.00001 -0.00010 -0.00009 1.93967 A6 1.92725 0.00000 -0.00002 -0.00007 -0.00009 1.92716 A7 1.90704 0.00000 0.00000 -0.00009 -0.00010 1.90695 A8 1.92628 -0.00001 -0.00004 -0.00022 -0.00026 1.92602 A9 1.90473 -0.00001 0.00003 -0.00028 -0.00025 1.90447 A10 1.95944 0.00002 0.00000 0.00025 0.00025 1.95969 A11 1.84769 0.00000 -0.00003 0.00016 0.00013 1.84782 A12 1.91655 0.00001 0.00005 0.00018 0.00023 1.91678 A13 1.87940 -0.00002 0.00002 -0.00005 -0.00003 1.87937 A14 1.87073 -0.00003 -0.00005 -0.00017 -0.00022 1.87051 A15 2.05038 0.00007 -0.00002 0.00024 0.00022 2.05060 A16 1.86058 0.00001 0.00000 -0.00002 -0.00002 1.86057 A17 1.88042 -0.00002 0.00000 -0.00011 -0.00011 1.88031 A18 1.91368 -0.00002 0.00005 0.00008 0.00013 1.91381 A19 1.93331 -0.00002 -0.00002 -0.00003 -0.00005 1.93326 A20 1.88729 0.00000 0.00002 0.00002 0.00004 1.88733 A21 1.99691 0.00004 -0.00002 0.00009 0.00007 1.99698 A22 1.86007 0.00001 0.00000 0.00005 0.00005 1.86012 A23 1.89596 -0.00001 -0.00001 -0.00006 -0.00007 1.89589 A24 1.88483 -0.00002 0.00002 -0.00006 -0.00005 1.88479 A25 1.97228 0.00000 0.00001 -0.00014 -0.00013 1.97215 A26 1.95269 -0.00001 -0.00002 0.00000 -0.00002 1.95267 A27 1.92124 0.00003 0.00007 0.00013 0.00020 1.92144 A28 1.90799 0.00000 -0.00011 -0.00008 -0.00019 1.90779 A29 1.88053 -0.00003 0.00009 -0.00006 0.00003 1.88056 A30 1.82181 0.00001 -0.00004 0.00017 0.00013 1.82194 A31 1.93653 -0.00001 -0.00002 -0.00016 -0.00017 1.93636 A32 1.93966 0.00002 0.00003 0.00012 0.00016 1.93981 A33 1.92422 -0.00001 0.00002 -0.00007 -0.00005 1.92417 A34 1.89416 0.00000 -0.00005 0.00000 -0.00005 1.89411 A35 1.88125 0.00000 -0.00001 -0.00002 -0.00003 1.88122 A36 1.88623 0.00000 0.00002 0.00013 0.00015 1.88638 A37 1.89666 -0.00002 0.00008 -0.00020 -0.00013 1.89654 A38 1.94603 0.00005 0.00004 -0.00003 0.00001 1.94604 D1 0.96922 -0.00001 -0.00006 -0.00051 -0.00057 0.96865 D2 3.13193 0.00000 -0.00009 -0.00040 -0.00050 3.13143 D3 -1.04360 0.00000 -0.00004 -0.00050 -0.00053 -1.04413 D4 -1.13747 0.00000 -0.00008 -0.00049 -0.00057 -1.13804 D5 1.02524 0.00001 -0.00012 -0.00038 -0.00050 1.02475 D6 3.13290 0.00000 -0.00006 -0.00047 -0.00053 3.13237 D7 3.05852 -0.00001 -0.00010 -0.00065 -0.00075 3.05777 D8 -1.06196 0.00000 -0.00013 -0.00055 -0.00068 -1.06264 D9 1.04570 -0.00001 -0.00008 -0.00064 -0.00071 1.04498 D10 0.86701 0.00000 -0.00035 -0.00022 -0.00057 0.86644 D11 -1.12900 0.00001 -0.00034 -0.00010 -0.00043 -1.12943 D12 2.99201 0.00000 -0.00035 -0.00024 -0.00059 2.99142 D13 -1.27604 0.00001 -0.00029 -0.00005 -0.00034 -1.27638 D14 3.01114 0.00002 -0.00028 0.00008 -0.00020 3.01094 D15 0.84896 0.00001 -0.00029 -0.00006 -0.00035 0.84861 D16 2.91612 -0.00002 -0.00033 -0.00052 -0.00085 2.91527 D17 0.92011 -0.00001 -0.00032 -0.00039 -0.00071 0.91940 D18 -1.24207 -0.00001 -0.00033 -0.00053 -0.00086 -1.24293 D19 -1.13832 0.00000 -0.00008 -0.00032 -0.00040 -1.13872 D20 3.03558 0.00000 -0.00004 -0.00029 -0.00032 3.03526 D21 0.94452 -0.00001 -0.00010 -0.00049 -0.00058 0.94394 D22 0.99383 -0.00001 -0.00012 -0.00042 -0.00054 0.99330 D23 -1.11545 -0.00001 -0.00007 -0.00039 -0.00046 -1.11591 D24 3.07668 -0.00001 -0.00013 -0.00059 -0.00072 3.07596 D25 3.04429 0.00002 -0.00013 0.00006 -0.00007 3.04422 D26 0.93501 0.00002 -0.00008 0.00009 0.00001 0.93501 D27 -1.15605 0.00001 -0.00014 -0.00011 -0.00025 -1.15631 D28 -1.07158 -0.00003 -0.00065 -0.00453 -0.00518 -1.07676 D29 -3.12224 -0.00002 -0.00064 -0.00437 -0.00501 -3.12725 D30 1.04202 -0.00005 -0.00065 -0.00487 -0.00552 1.03650 D31 -1.06444 0.00000 -0.00026 0.00167 0.00141 -1.06302 D32 -3.09668 0.00000 -0.00027 0.00162 0.00136 -3.09532 D33 1.08560 0.00001 -0.00029 0.00163 0.00134 1.08694 D34 1.06003 0.00000 -0.00024 0.00169 0.00144 1.06148 D35 -0.97221 0.00001 -0.00025 0.00164 0.00139 -0.97083 D36 -3.07312 0.00001 -0.00028 0.00164 0.00137 -3.07175 D37 3.07838 0.00000 -0.00022 0.00165 0.00143 3.07981 D38 1.04614 0.00000 -0.00023 0.00160 0.00137 1.04751 D39 -1.05477 0.00001 -0.00025 0.00161 0.00136 -1.05341 D40 -1.17664 0.00000 0.00059 0.00187 0.00246 -1.17418 D41 0.98591 -0.00001 0.00042 0.00166 0.00209 0.98800 D42 3.00318 0.00002 0.00042 0.00195 0.00236 3.00555 D43 0.99340 0.00001 0.00055 0.00184 0.00239 0.99579 D44 -3.12723 0.00000 0.00039 0.00163 0.00202 -3.12521 D45 -1.10996 0.00002 0.00038 0.00192 0.00230 -1.10766 D46 3.00427 0.00000 0.00056 0.00184 0.00239 3.00666 D47 -1.11636 -0.00001 0.00039 0.00162 0.00202 -1.11434 D48 0.90091 0.00002 0.00038 0.00191 0.00230 0.90321 D49 1.31494 -0.00001 -0.00029 -0.00144 -0.00173 1.31321 D50 -0.84283 -0.00001 -0.00041 -0.00131 -0.00172 -0.84455 D51 -2.86997 0.00000 -0.00030 -0.00128 -0.00157 -2.87154 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006883 0.001800 NO RMS Displacement 0.001566 0.001200 NO Predicted change in Energy=-4.744154D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.170343 -1.426646 0.340355 2 6 0 -3.061418 -0.417103 -0.055601 3 1 0 -3.396771 -0.409744 -1.093181 4 1 0 -3.717043 0.246594 0.512175 5 6 0 -1.609835 0.043661 0.057192 6 6 0 -0.701755 -0.969915 -0.646579 7 1 0 -1.119228 -1.156846 -1.637721 8 1 0 -0.777496 -1.909497 -0.093548 9 6 0 0.768569 -0.595290 -0.824072 10 1 0 0.867434 0.307544 -1.427851 11 1 0 1.258874 -1.397040 -1.379951 12 6 0 1.525509 -0.394857 0.474368 13 1 0 1.188453 0.473682 1.032165 14 1 0 1.475084 -1.275196 1.113614 15 6 0 -1.454251 1.452062 -0.510475 16 1 0 -1.652914 1.464347 -1.582929 17 1 0 -0.449207 1.835333 -0.340357 18 1 0 -2.161893 2.132509 -0.032344 19 8 0 -1.219129 0.029387 1.434012 20 1 0 -1.773921 0.643841 1.916588 21 8 0 2.938291 -0.225795 0.205528 22 8 0 3.194593 0.957277 -0.273531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089872 0.000000 3 H 1.772114 1.090454 0.000000 4 H 1.768654 1.092112 1.763667 0.000000 5 C 2.162677 1.527128 2.173033 2.165299 0.000000 6 C 2.697512 2.494567 2.788612 3.451749 1.532071 7 H 2.862280 2.611977 2.458024 3.652443 2.134161 8 H 2.479341 2.728549 3.179485 3.695480 2.128459 9 C 4.190713 3.910384 4.178146 4.755528 2.615663 10 H 4.736836 4.224223 4.337044 4.978439 2.900319 11 H 4.751662 4.623754 4.767811 5.571484 3.517171 12 C 4.809737 4.617495 5.165875 5.281784 3.193230 13 H 4.805096 4.476398 5.130479 4.938204 2.994312 14 H 4.711778 4.762692 5.417926 5.443874 3.517405 15 C 3.457722 2.506726 2.753043 2.760289 1.526448 16 H 3.789387 2.802940 2.606359 3.183239 2.170300 17 H 4.302146 3.460954 3.780905 3.732246 2.171449 18 H 3.717991 2.703739 3.018831 2.504330 2.162422 19 O 2.668961 2.410877 3.364768 2.671430 1.431254 20 H 2.953206 2.583173 3.578044 2.430208 1.960739 21 O 6.227008 6.008435 6.469427 6.679121 4.558515 22 O 6.824393 6.408906 6.781345 6.992361 4.901693 6 7 8 9 10 6 C 0.000000 7 H 1.091599 0.000000 8 H 1.092884 1.751495 0.000000 9 C 1.527646 2.130997 2.156647 0.000000 10 H 2.169019 2.476956 3.066176 1.090611 0.000000 11 H 2.136430 2.404061 2.462569 1.091881 1.749608 12 C 2.558890 3.469320 2.814338 1.516271 2.131869 13 H 2.911192 3.887455 3.288119 2.182801 2.486430 14 H 2.816044 3.783425 2.633191 2.171650 3.055053 15 C 2.539832 2.861699 3.454259 3.038243 2.746219 16 H 2.776165 2.675533 3.790441 3.268264 2.777480 17 H 2.833191 3.329447 3.767286 2.761320 2.291359 18 H 3.483436 3.805816 4.272952 4.081094 3.801941 19 O 2.365406 3.294340 2.507540 3.072477 3.552658 20 H 3.213033 4.037847 3.398978 3.938391 4.274942 21 O 3.811789 4.552789 4.090400 2.429875 2.690878 22 O 4.362884 4.993954 4.901864 2.932430 2.677736 11 12 13 14 15 11 H 0.000000 12 C 2.124609 0.000000 13 H 3.053336 1.085865 0.000000 14 H 2.505885 1.089117 1.774081 0.000000 15 C 4.029195 3.641428 3.212608 4.319329 0.000000 16 H 4.087450 4.217996 3.986666 4.955887 1.090769 17 H 3.800859 3.088208 2.533741 3.936028 1.089014 18 H 5.096607 4.499030 3.887121 5.114027 1.091959 19 O 4.011681 2.938357 2.480994 3.010544 2.420809 20 H 4.922419 3.747684 3.096259 3.857914 2.577992 21 O 2.589594 1.448036 2.057797 2.016640 4.756289 22 O 3.242526 2.274524 2.441987 3.140831 4.681100 16 17 18 19 20 16 H 0.000000 17 H 1.769329 0.000000 18 H 1.763466 1.765355 0.000000 19 O 3.368860 2.646244 2.731689 0.000000 20 H 3.596456 2.875469 2.482940 0.958242 0.000000 21 O 5.209062 4.002672 5.624061 4.342630 5.088117 22 O 5.046777 3.748696 5.489197 4.822616 5.438841 21 22 21 O 0.000000 22 O 1.301863 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 -3.195842 -1.337270 0.326404 2 6 0 -3.051763 -0.344465 -0.099508 3 1 0 -3.364349 -0.362700 -1.144040 4 1 0 -3.701713 0.354226 0.431626 5 6 0 -1.591281 0.082300 0.030813 6 6 0 -0.695336 -0.976937 -0.619217 7 1 0 -1.096130 -1.185651 -1.612893 8 1 0 -0.807789 -1.895517 -0.037874 9 6 0 0.787861 -0.646288 -0.775746 10 1 0 0.923547 0.233309 -1.406088 11 1 0 1.268682 -1.478269 -1.294227 12 6 0 1.521653 -0.422679 0.532163 13 1 0 1.195716 0.472155 1.053833 14 1 0 1.434207 -1.279876 1.198302 15 6 0 -1.386327 1.466754 -0.578553 16 1 0 -1.561420 1.448777 -1.655026 17 1 0 -0.375408 1.829463 -0.398452 18 1 0 -2.085888 2.180561 -0.138703 19 8 0 -1.230873 0.103389 1.415786 20 1 0 -1.779512 0.747478 1.865643 21 8 0 2.943879 -0.298946 0.289728 22 8 0 3.241626 0.860708 -0.221541 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3286761 0.7658532 0.7532233 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 492.9746309939 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 = 492.9593737184 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 0.000007 -0.000052 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046298264 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.000004835 0.000024555 -0.000010653 2 6 -0.000034829 -0.000023805 -0.000007823 3 1 -0.000006159 -0.000003733 0.000020245 4 1 0.000016096 -0.000021088 -0.000012245 5 6 0.000008825 0.000005741 -0.000044783 6 6 -0.000008742 0.000030283 -0.000003552 7 1 0.000000315 -0.000000725 0.000027331 8 1 0.000004763 0.000016674 -0.000012777 9 6 -0.000000401 -0.000018103 -0.000002022 10 1 -0.000004186 -0.000017350 0.000008841 11 1 -0.000018197 0.000022198 0.000009360 12 6 -0.000012087 -0.000009134 0.000016483 13 1 0.000012398 -0.000018055 -0.000018682 14 1 -0.000000147 0.000015910 -0.000020393 15 6 0.000018544 -0.000004193 -0.000009123 16 1 0.000001360 0.000008871 0.000027197 17 1 -0.000021955 -0.000005032 -0.000007256 18 1 0.000015146 -0.000011709 -0.000011053 19 8 -0.000049340 0.000006492 0.000075472 20 1 0.000066171 -0.000012667 -0.000031674 21 8 0.000013905 0.000089528 -0.000021766 22 8 -0.000006314 -0.000074658 0.000028872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089528 RMS 0.000025533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079983 RMS 0.000016172 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= -6.40D-07 DEPred=-4.74D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.28D-02 DXMaxT set to 5.35D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00280 0.00293 0.00400 0.00563 Eigenvalues --- 0.00601 0.00850 0.03283 0.03554 0.04452 Eigenvalues --- 0.04698 0.04912 0.05029 0.05396 0.05479 Eigenvalues --- 0.05532 0.05554 0.05579 0.06410 0.06793 Eigenvalues --- 0.08642 0.09061 0.11650 0.12468 0.12806 Eigenvalues --- 0.13918 0.15905 0.15996 0.16000 0.16004 Eigenvalues --- 0.16007 0.16058 0.16331 0.16401 0.16961 Eigenvalues --- 0.22010 0.22350 0.26125 0.26823 0.28807 Eigenvalues --- 0.28996 0.29359 0.30390 0.32435 0.33973 Eigenvalues --- 0.34029 0.34046 0.34053 0.34128 0.34192 Eigenvalues --- 0.34246 0.34308 0.34389 0.34588 0.35315 Eigenvalues --- 0.36020 0.37733 0.39654 0.54752 0.58740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.35599342D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42042 -0.37056 -0.04370 -0.00112 -0.00504 Iteration 1 RMS(Cart)= 0.00138033 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 -0.00003 0.00001 -0.00007 -0.00006 2.05950 R2 2.06066 -0.00002 0.00000 -0.00003 -0.00003 2.06062 R3 2.06379 -0.00003 0.00001 -0.00009 -0.00008 2.06371 R4 2.88585 0.00003 -0.00003 0.00018 0.00015 2.88600 R5 2.89519 -0.00004 0.00009 -0.00014 -0.00005 2.89515 R6 2.88457 -0.00001 -0.00004 0.00000 -0.00004 2.88453 R7 2.70468 0.00005 -0.00013 0.00010 -0.00002 2.70466 R8 2.06282 -0.00002 0.00001 -0.00007 -0.00006 2.06276 R9 2.06525 -0.00002 0.00000 -0.00004 -0.00005 2.06520 R10 2.88683 -0.00002 -0.00001 -0.00006 -0.00007 2.88676 R11 2.06096 -0.00002 -0.00001 -0.00005 -0.00006 2.06090 R12 2.06336 -0.00003 0.00001 -0.00007 -0.00006 2.06329 R13 2.86534 0.00000 -0.00005 0.00001 -0.00004 2.86530 R14 2.05199 -0.00003 0.00000 -0.00005 -0.00004 2.05194 R15 2.05813 -0.00002 0.00005 -0.00006 -0.00001 2.05812 R16 2.73639 0.00001 -0.00013 -0.00004 -0.00017 2.73622 R17 2.06125 -0.00003 0.00001 -0.00007 -0.00006 2.06119 R18 2.05794 -0.00002 0.00002 -0.00005 -0.00003 2.05791 R19 2.06350 -0.00002 0.00001 -0.00005 -0.00004 2.06347 R20 1.81081 -0.00006 0.00003 -0.00010 -0.00007 1.81074 R21 2.46016 -0.00008 0.00018 -0.00015 0.00003 2.46019 A1 1.89780 -0.00001 0.00005 -0.00005 0.00000 1.89780 A2 1.89025 0.00000 -0.00003 -0.00007 -0.00010 1.89015 A3 1.92586 -0.00001 -0.00003 -0.00004 -0.00007 1.92579 A4 1.88174 -0.00001 0.00011 0.00000 0.00011 1.88185 A5 1.93967 0.00002 -0.00004 0.00016 0.00012 1.93979 A6 1.92716 0.00000 -0.00005 -0.00001 -0.00006 1.92710 A7 1.90695 0.00000 -0.00003 -0.00005 -0.00008 1.90686 A8 1.92602 0.00001 -0.00012 0.00016 0.00004 1.92607 A9 1.90447 0.00000 -0.00009 0.00012 0.00003 1.90450 A10 1.95969 -0.00001 0.00011 -0.00017 -0.00006 1.95964 A11 1.84782 0.00000 0.00003 -0.00010 -0.00007 1.84775 A12 1.91678 0.00000 0.00010 0.00003 0.00013 1.91691 A13 1.87937 0.00000 0.00001 0.00001 0.00002 1.87939 A14 1.87051 0.00001 -0.00011 -0.00002 -0.00013 1.87038 A15 2.05060 -0.00001 0.00005 -0.00005 0.00000 2.05060 A16 1.86057 0.00000 0.00001 -0.00005 -0.00004 1.86053 A17 1.88031 0.00001 -0.00004 0.00011 0.00007 1.88037 A18 1.91381 0.00000 0.00007 0.00000 0.00008 1.91389 A19 1.93326 0.00000 -0.00002 -0.00006 -0.00007 1.93319 A20 1.88733 0.00000 0.00003 0.00002 0.00006 1.88739 A21 1.99698 -0.00001 -0.00001 -0.00005 -0.00006 1.99692 A22 1.86012 0.00000 0.00004 -0.00001 0.00003 1.86015 A23 1.89589 0.00000 -0.00005 -0.00004 -0.00009 1.89580 A24 1.88479 0.00001 0.00001 0.00014 0.00015 1.88494 A25 1.97215 -0.00001 -0.00006 -0.00005 -0.00011 1.97204 A26 1.95267 -0.00001 -0.00001 -0.00011 -0.00011 1.95255 A27 1.92144 0.00003 0.00009 0.00023 0.00033 1.92177 A28 1.90779 0.00001 -0.00009 -0.00003 -0.00012 1.90767 A29 1.88056 -0.00002 0.00006 0.00002 0.00008 1.88063 A30 1.82194 -0.00001 0.00002 -0.00006 -0.00005 1.82189 A31 1.93636 0.00001 -0.00009 0.00006 -0.00003 1.93633 A32 1.93981 0.00000 0.00007 0.00006 0.00012 1.93994 A33 1.92417 0.00000 -0.00002 0.00001 -0.00001 1.92416 A34 1.89411 -0.00001 -0.00003 -0.00005 -0.00007 1.89404 A35 1.88122 -0.00001 -0.00001 -0.00008 -0.00009 1.88113 A36 1.88638 0.00000 0.00008 0.00000 0.00007 1.88645 A37 1.89654 0.00001 -0.00006 0.00015 0.00009 1.89662 A38 1.94604 0.00002 -0.00004 0.00010 0.00006 1.94610 D1 0.96865 0.00000 -0.00019 -0.00032 -0.00050 0.96815 D2 3.13143 -0.00001 -0.00015 -0.00045 -0.00060 3.13083 D3 -1.04413 0.00000 -0.00016 -0.00023 -0.00039 -1.04452 D4 -1.13804 0.00000 -0.00020 -0.00034 -0.00053 -1.13857 D5 1.02475 0.00000 -0.00016 -0.00047 -0.00063 1.02411 D6 3.13237 0.00000 -0.00017 -0.00025 -0.00042 3.13194 D7 3.05777 0.00000 -0.00028 -0.00043 -0.00071 3.05705 D8 -1.06264 -0.00001 -0.00024 -0.00057 -0.00081 -1.06345 D9 1.04498 0.00000 -0.00025 -0.00035 -0.00060 1.04438 D10 0.86644 0.00000 -0.00013 -0.00105 -0.00118 0.86526 D11 -1.12943 0.00000 -0.00009 -0.00099 -0.00108 -1.13052 D12 2.99142 0.00001 -0.00014 -0.00093 -0.00107 2.99035 D13 -1.27638 -0.00001 -0.00003 -0.00110 -0.00114 -1.27751 D14 3.01094 -0.00001 0.00001 -0.00104 -0.00104 3.00990 D15 0.84861 0.00000 -0.00004 -0.00099 -0.00103 0.84758 D16 2.91527 0.00000 -0.00024 -0.00098 -0.00122 2.91405 D17 0.91940 0.00000 -0.00020 -0.00092 -0.00112 0.91827 D18 -1.24293 0.00001 -0.00024 -0.00087 -0.00111 -1.24405 D19 -1.13872 0.00001 -0.00021 0.00050 0.00029 -1.13843 D20 3.03526 0.00000 -0.00017 0.00048 0.00031 3.03557 D21 0.94394 0.00000 -0.00030 0.00045 0.00015 0.94409 D22 0.99330 0.00000 -0.00026 0.00044 0.00017 0.99347 D23 -1.11591 0.00000 -0.00022 0.00042 0.00020 -1.11571 D24 3.07596 0.00000 -0.00035 0.00038 0.00003 3.07599 D25 3.04422 0.00000 -0.00009 0.00022 0.00014 3.04436 D26 0.93501 -0.00001 -0.00004 0.00021 0.00016 0.93517 D27 -1.15631 -0.00001 -0.00017 0.00017 0.00000 -1.15631 D28 -1.07676 -0.00003 -0.00244 -0.00344 -0.00588 -1.08264 D29 -3.12725 -0.00003 -0.00237 -0.00339 -0.00576 -3.13301 D30 1.03650 -0.00001 -0.00258 -0.00314 -0.00572 1.03078 D31 -1.06302 0.00000 0.00051 -0.00042 0.00009 -1.06294 D32 -3.09532 0.00000 0.00045 -0.00039 0.00006 -3.09526 D33 1.08694 0.00000 0.00042 -0.00056 -0.00014 1.08680 D34 1.06148 0.00000 0.00053 -0.00036 0.00017 1.06165 D35 -0.97083 0.00000 0.00047 -0.00033 0.00015 -0.97068 D36 -3.07175 0.00000 0.00044 -0.00049 -0.00005 -3.07180 D37 3.07981 0.00000 0.00055 -0.00035 0.00020 3.08002 D38 1.04751 0.00000 0.00050 -0.00032 0.00018 1.04769 D39 -1.05341 0.00000 0.00047 -0.00049 -0.00002 -1.05343 D40 -1.17418 0.00000 0.00125 0.00071 0.00196 -1.17222 D41 0.98800 0.00000 0.00107 0.00055 0.00163 0.98962 D42 3.00555 0.00000 0.00114 0.00056 0.00170 3.00725 D43 0.99579 0.00000 0.00118 0.00057 0.00175 0.99754 D44 -3.12521 0.00000 0.00101 0.00041 0.00142 -3.12379 D45 -1.10766 0.00000 0.00108 0.00042 0.00149 -1.10617 D46 3.00666 0.00000 0.00121 0.00061 0.00182 3.00848 D47 -1.11434 0.00000 0.00103 0.00045 0.00148 -1.11286 D48 0.90321 0.00000 0.00110 0.00046 0.00156 0.90477 D49 1.31321 0.00000 -0.00081 -0.00001 -0.00082 1.31239 D50 -0.84455 0.00000 -0.00084 -0.00010 -0.00094 -0.84548 D51 -2.87154 0.00000 -0.00076 -0.00005 -0.00081 -2.87235 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005338 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-2.360943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.171055 -1.426721 0.338739 2 6 0 -3.061678 -0.416922 -0.056352 3 1 0 -3.396724 -0.408604 -1.094005 4 1 0 -3.717188 0.246439 0.511867 5 6 0 -1.609899 0.043244 0.057415 6 6 0 -0.701948 -0.970512 -0.646211 7 1 0 -1.119637 -1.157848 -1.637150 8 1 0 -0.777648 -1.909842 -0.092796 9 6 0 0.768298 -0.595918 -0.824092 10 1 0 0.866943 0.306763 -1.428082 11 1 0 1.258537 -1.397743 -1.379856 12 6 0 1.525346 -0.394917 0.474172 13 1 0 1.186929 0.472735 1.032479 14 1 0 1.476311 -1.275630 1.112999 15 6 0 -1.453342 1.451698 -0.509793 16 1 0 -1.651633 1.464365 -1.582279 17 1 0 -0.448182 1.834464 -0.339312 18 1 0 -2.160858 2.132352 -0.031815 19 8 0 -1.219885 0.028216 1.434412 20 1 0 -1.771096 0.646534 1.916080 21 8 0 2.937781 -0.223592 0.205429 22 8 0 3.192230 0.959747 -0.273994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089842 0.000000 3 H 1.772074 1.090436 0.000000 4 H 1.768530 1.092069 1.763691 0.000000 5 C 2.162672 1.527206 2.173173 2.165291 0.000000 6 C 2.697174 2.494538 2.788921 3.451636 1.532046 7 H 2.860900 2.611401 2.457946 3.652064 2.134135 8 H 2.479522 2.728906 3.180518 3.695411 2.128321 9 C 4.190574 3.910266 4.177960 4.755412 2.615608 10 H 4.736249 4.223674 4.336152 4.978082 2.900153 11 H 4.751389 4.623628 4.767763 5.571337 3.517118 12 C 4.810317 4.617654 5.165863 5.281754 3.193029 13 H 4.804294 4.475232 5.129188 4.936863 2.992901 14 H 4.713844 4.764253 5.419324 5.445226 3.518292 15 C 3.457722 2.506809 2.752955 2.760696 1.526426 16 H 3.789108 2.802842 2.606102 3.183601 2.170236 17 H 4.302223 3.461093 3.780848 3.732657 2.171508 18 H 3.718173 2.703863 3.018621 2.504880 2.162380 19 O 2.669158 2.410959 3.364867 2.671186 1.431243 20 H 2.957411 2.585929 3.580028 2.432933 1.960760 21 O 6.227614 6.008279 6.469058 6.678582 4.557906 22 O 6.823641 6.407335 6.779315 6.990454 4.900026 6 7 8 9 10 6 C 0.000000 7 H 1.091568 0.000000 8 H 1.092858 1.751422 0.000000 9 C 1.527607 2.130992 2.156649 0.000000 10 H 2.168910 2.476953 3.066106 1.090582 0.000000 11 H 2.136414 2.404052 2.462685 1.091848 1.749576 12 C 2.558790 3.469248 2.814290 1.516250 2.131764 13 H 2.910123 3.886639 3.286712 2.182688 2.486824 14 H 2.816510 3.783667 2.633723 2.171546 3.054895 15 C 2.539744 2.862171 3.454040 3.037630 2.745515 16 H 2.776103 2.676197 3.790472 3.267366 2.776156 17 H 2.833103 3.330040 3.766848 2.760723 2.291035 18 H 3.483341 3.806134 4.272741 4.080578 3.801304 19 O 2.365313 3.294129 2.506791 3.072988 3.553352 20 H 3.212982 4.038024 3.399644 3.937100 4.272951 21 O 3.811929 4.553084 4.091062 2.430062 2.690354 22 O 4.362231 4.993456 4.901765 2.932260 2.676801 11 12 13 14 15 11 H 0.000000 12 C 2.124681 0.000000 13 H 3.053388 1.085842 0.000000 14 H 2.505327 1.089109 1.773980 0.000000 15 C 4.028724 3.640159 3.210607 4.319101 0.000000 16 H 4.086775 4.216529 3.984685 4.955414 1.090736 17 H 3.800367 3.086537 2.531739 3.935170 1.088999 18 H 5.096180 4.497912 3.885193 5.114092 1.091940 19 O 4.011987 2.938945 2.480303 3.012108 2.420895 20 H 4.921478 3.745698 3.092066 3.858148 2.575678 21 O 2.590679 1.447946 2.057758 2.016521 4.753956 22 O 3.243433 2.274504 2.442393 3.140865 4.677494 16 17 18 19 20 16 H 0.000000 17 H 1.769246 0.000000 18 H 1.763365 1.765375 0.000000 19 O 3.368880 2.646536 2.731783 0.000000 20 H 3.594668 2.871946 2.480698 0.958204 0.000000 21 O 5.206517 3.999636 5.621644 4.342809 5.084975 22 O 5.042743 3.744596 5.485363 4.822153 5.434072 21 22 21 O 0.000000 22 O 1.301877 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 -3.196822 -1.335813 0.325765 2 6 0 -3.051810 -0.343183 -0.100161 3 1 0 -3.364000 -0.361262 -1.144796 4 1 0 -3.701374 0.355962 0.430760 5 6 0 -1.590979 0.082447 0.030875 6 6 0 -0.695621 -0.977961 -0.617996 7 1 0 -1.096677 -1.187771 -1.611301 8 1 0 -0.808503 -1.895703 -0.035462 9 6 0 0.787669 -0.648188 -0.775108 10 1 0 0.923590 0.230626 -1.406440 11 1 0 1.268067 -1.480926 -1.292695 12 6 0 1.521605 -0.423190 0.532457 13 1 0 1.194654 0.471431 1.053811 14 1 0 1.435102 -1.280173 1.198983 15 6 0 -1.384374 1.466301 -0.579238 16 1 0 -1.559019 1.447812 -1.655743 17 1 0 -0.373204 1.828204 -0.399011 18 1 0 -2.083496 2.181027 -0.140232 19 8 0 -1.231371 0.103879 1.416039 20 1 0 -1.776039 0.752364 1.864326 21 8 0 2.943616 -0.298065 0.290023 22 8 0 3.240103 0.861295 -0.222679 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3275462 0.7661612 0.7534605 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 492.9984223120 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 = 492.9831622516 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000406 0.000017 0.000074 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046298510 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.000004847 0.000006767 -0.000002846 2 6 -0.000001469 0.000000998 0.000021276 3 1 -0.000001131 -0.000000259 0.000005417 4 1 0.000003616 -0.000005666 -0.000006090 5 6 -0.000007879 -0.000007224 -0.000077924 6 6 -0.000012880 0.000017744 0.000013894 7 1 -0.000000551 -0.000002243 0.000008202 8 1 0.000007946 -0.000003701 -0.000008572 9 6 0.000018661 -0.000003525 -0.000005382 10 1 -0.000002213 -0.000002684 -0.000006416 11 1 -0.000003724 0.000009625 0.000000862 12 6 -0.000052241 -0.000029747 0.000045038 13 1 0.000017140 0.000001852 -0.000014901 14 1 0.000001526 0.000012078 -0.000009949 15 6 0.000005089 -0.000007411 0.000004409 16 1 -0.000002184 0.000005348 0.000010577 17 1 -0.000011643 -0.000001774 -0.000000635 18 1 0.000003024 0.000003608 -0.000002357 19 8 -0.000019445 0.000004364 0.000055215 20 1 0.000021760 -0.000003886 -0.000012121 21 8 0.000048671 0.000087540 -0.000054770 22 8 -0.000016919 -0.000081804 0.000037075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087540 RMS 0.000024792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091617 RMS 0.000011869 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= -2.46D-07 DEPred=-2.36D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.19D-02 DXMaxT set to 5.35D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00225 0.00278 0.00293 0.00407 0.00485 Eigenvalues --- 0.00608 0.00848 0.03291 0.03587 0.04505 Eigenvalues --- 0.04700 0.04914 0.05061 0.05425 0.05479 Eigenvalues --- 0.05527 0.05562 0.05581 0.06425 0.06833 Eigenvalues --- 0.08638 0.09093 0.11650 0.12483 0.12842 Eigenvalues --- 0.13906 0.15918 0.15994 0.16001 0.16002 Eigenvalues --- 0.16025 0.16060 0.16313 0.16386 0.16945 Eigenvalues --- 0.22188 0.22474 0.26032 0.26773 0.28819 Eigenvalues --- 0.28998 0.29461 0.30504 0.32583 0.33974 Eigenvalues --- 0.34029 0.34046 0.34050 0.34132 0.34191 Eigenvalues --- 0.34245 0.34308 0.34410 0.34591 0.34717 Eigenvalues --- 0.35971 0.37736 0.40395 0.54159 0.58333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.72598363D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07112 0.01382 -0.13964 0.05060 0.00410 Iteration 1 RMS(Cart)= 0.00049626 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 -0.00001 -0.00002 -0.00001 -0.00003 2.05947 R2 2.06062 0.00000 -0.00002 0.00001 -0.00001 2.06061 R3 2.06371 -0.00001 -0.00002 -0.00002 -0.00004 2.06367 R4 2.88600 -0.00001 -0.00001 -0.00002 -0.00002 2.88598 R5 2.89515 -0.00001 -0.00001 -0.00002 -0.00003 2.89512 R6 2.88453 0.00000 -0.00001 -0.00003 -0.00005 2.88448 R7 2.70466 0.00004 -0.00002 0.00010 0.00008 2.70474 R8 2.06276 -0.00001 -0.00002 0.00000 -0.00002 2.06274 R9 2.06520 0.00000 -0.00002 0.00002 -0.00001 2.06519 R10 2.88676 0.00001 -0.00001 0.00002 0.00001 2.88677 R11 2.06090 0.00000 -0.00002 0.00001 -0.00001 2.06089 R12 2.06329 -0.00001 -0.00003 0.00000 -0.00003 2.06326 R13 2.86530 0.00000 -0.00001 0.00000 -0.00001 2.86528 R14 2.05194 -0.00001 -0.00003 -0.00001 -0.00003 2.05191 R15 2.05812 -0.00002 -0.00001 -0.00002 -0.00004 2.05808 R16 2.73622 0.00003 -0.00004 0.00010 0.00006 2.73628 R17 2.06119 -0.00001 -0.00002 -0.00001 -0.00003 2.06116 R18 2.05791 -0.00001 -0.00002 -0.00001 -0.00003 2.05788 R19 2.06347 0.00000 -0.00002 0.00002 0.00000 2.06346 R20 1.81074 -0.00002 -0.00003 -0.00001 -0.00004 1.81070 R21 2.46019 -0.00009 -0.00004 -0.00007 -0.00011 2.46008 A1 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A2 1.89015 0.00000 -0.00001 0.00001 0.00000 1.89016 A3 1.92579 -0.00001 -0.00002 -0.00003 -0.00005 1.92574 A4 1.88185 0.00000 0.00001 0.00001 0.00002 1.88187 A5 1.93979 0.00000 0.00001 0.00000 0.00001 1.93980 A6 1.92710 0.00000 0.00000 0.00001 0.00002 1.92712 A7 1.90686 0.00000 -0.00002 0.00003 0.00002 1.90688 A8 1.92607 0.00000 -0.00001 0.00003 0.00003 1.92609 A9 1.90450 -0.00001 -0.00002 -0.00010 -0.00012 1.90439 A10 1.95964 0.00000 0.00001 0.00008 0.00009 1.95972 A11 1.84775 0.00000 0.00001 0.00001 0.00001 1.84776 A12 1.91691 0.00000 0.00003 -0.00006 -0.00003 1.91688 A13 1.87939 -0.00001 -0.00001 -0.00002 -0.00003 1.87936 A14 1.87038 0.00000 -0.00002 0.00006 0.00004 1.87042 A15 2.05060 0.00002 0.00004 0.00008 0.00012 2.05072 A16 1.86053 0.00000 -0.00001 -0.00006 -0.00007 1.86045 A17 1.88037 0.00000 0.00001 -0.00001 0.00000 1.88037 A18 1.91389 -0.00002 -0.00001 -0.00007 -0.00008 1.91381 A19 1.93319 0.00000 -0.00002 0.00005 0.00004 1.93323 A20 1.88739 0.00000 0.00000 -0.00005 -0.00005 1.88734 A21 1.99692 0.00000 0.00003 -0.00003 0.00000 1.99692 A22 1.86015 0.00000 -0.00001 -0.00003 -0.00004 1.86011 A23 1.89580 0.00000 0.00001 0.00004 0.00006 1.89586 A24 1.88494 0.00000 -0.00002 0.00001 -0.00001 1.88493 A25 1.97204 0.00001 -0.00001 0.00002 0.00000 1.97205 A26 1.95255 0.00000 -0.00001 0.00004 0.00003 1.95258 A27 1.92177 -0.00001 0.00005 -0.00010 -0.00006 1.92171 A28 1.90767 0.00000 -0.00003 0.00012 0.00009 1.90776 A29 1.88063 0.00000 -0.00004 -0.00002 -0.00006 1.88057 A30 1.82189 0.00001 0.00005 -0.00006 -0.00001 1.82189 A31 1.93633 0.00001 0.00000 0.00002 0.00002 1.93634 A32 1.93994 0.00000 0.00002 0.00000 0.00002 1.93996 A33 1.92416 0.00001 0.00000 0.00002 0.00002 1.92418 A34 1.89404 0.00000 -0.00001 0.00002 0.00001 1.89405 A35 1.88113 -0.00001 -0.00001 -0.00004 -0.00005 1.88108 A36 1.88645 0.00000 0.00001 -0.00002 -0.00001 1.88644 A37 1.89662 0.00000 0.00001 -0.00002 -0.00001 1.89661 A38 1.94610 0.00000 0.00006 -0.00009 -0.00003 1.94606 D1 0.96815 0.00000 -0.00021 0.00018 -0.00003 0.96812 D2 3.13083 0.00000 -0.00022 0.00033 0.00011 3.13094 D3 -1.04452 0.00000 -0.00020 0.00021 0.00001 -1.04451 D4 -1.13857 0.00000 -0.00020 0.00020 0.00000 -1.13857 D5 1.02411 0.00000 -0.00021 0.00035 0.00014 1.02425 D6 3.13194 0.00000 -0.00019 0.00023 0.00004 3.13198 D7 3.05705 0.00000 -0.00023 0.00018 -0.00004 3.05701 D8 -1.06345 0.00000 -0.00024 0.00033 0.00010 -1.06335 D9 1.04438 0.00000 -0.00021 0.00021 0.00000 1.04438 D10 0.86526 0.00000 0.00001 0.00021 0.00022 0.86548 D11 -1.13052 0.00001 0.00004 0.00026 0.00030 -1.13021 D12 2.99035 0.00001 0.00004 0.00024 0.00028 2.99063 D13 -1.27751 0.00000 0.00003 0.00009 0.00012 -1.27740 D14 3.00990 0.00000 0.00006 0.00014 0.00020 3.01009 D15 0.84758 0.00000 0.00006 0.00012 0.00018 0.84775 D16 2.91405 0.00000 -0.00001 0.00012 0.00010 2.91415 D17 0.91827 0.00000 0.00002 0.00016 0.00018 0.91845 D18 -1.24405 0.00000 0.00001 0.00015 0.00016 -1.24389 D19 -1.13843 0.00000 0.00007 -0.00004 0.00003 -1.13840 D20 3.03557 0.00000 0.00007 -0.00007 0.00000 3.03557 D21 0.94409 0.00000 0.00005 -0.00006 -0.00001 0.94407 D22 0.99347 0.00000 0.00004 0.00009 0.00013 0.99360 D23 -1.11571 0.00000 0.00004 0.00005 0.00010 -1.11562 D24 3.07599 0.00000 0.00002 0.00006 0.00009 3.07608 D25 3.04436 0.00001 0.00007 0.00010 0.00018 3.04454 D26 0.93517 0.00000 0.00008 0.00007 0.00014 0.93532 D27 -1.15631 0.00000 0.00006 0.00008 0.00014 -1.15617 D28 -1.08264 -0.00001 -0.00062 -0.00116 -0.00179 -1.08443 D29 -3.13301 -0.00001 -0.00060 -0.00116 -0.00175 -3.13477 D30 1.03078 -0.00001 -0.00063 -0.00122 -0.00185 1.02893 D31 -1.06294 0.00000 0.00023 0.00005 0.00028 -1.06266 D32 -3.09526 0.00000 0.00025 0.00008 0.00033 -3.09493 D33 1.08680 0.00001 0.00025 0.00013 0.00038 1.08718 D34 1.06165 0.00000 0.00024 0.00008 0.00032 1.06197 D35 -0.97068 0.00000 0.00026 0.00011 0.00037 -0.97031 D36 -3.07180 0.00001 0.00027 0.00015 0.00042 -3.07138 D37 3.08002 -0.00001 0.00023 -0.00004 0.00019 3.08021 D38 1.04769 0.00000 0.00025 0.00000 0.00024 1.04793 D39 -1.05343 0.00000 0.00025 0.00004 0.00030 -1.05314 D40 -1.17222 -0.00001 0.00021 -0.00061 -0.00040 -1.17262 D41 0.98962 0.00000 0.00016 -0.00041 -0.00025 0.98937 D42 3.00725 0.00000 0.00025 -0.00053 -0.00028 3.00697 D43 0.99754 -0.00001 0.00022 -0.00053 -0.00030 0.99724 D44 -3.12379 0.00000 0.00017 -0.00033 -0.00016 -3.12396 D45 -1.10617 0.00000 0.00026 -0.00044 -0.00019 -1.10636 D46 3.00848 -0.00001 0.00021 -0.00053 -0.00032 3.00816 D47 -1.11286 0.00000 0.00015 -0.00033 -0.00018 -1.11304 D48 0.90477 0.00000 0.00024 -0.00045 -0.00021 0.90456 D49 1.31239 0.00000 -0.00014 0.00041 0.00027 1.31267 D50 -0.84548 0.00001 -0.00012 0.00046 0.00034 -0.84514 D51 -2.87235 0.00000 -0.00009 0.00037 0.00027 -2.87208 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002489 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-4.806064D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.170755 -1.426944 0.338924 2 6 0 -3.061695 -0.417174 -0.056289 3 1 0 -3.396843 -0.409069 -1.093904 4 1 0 -3.717301 0.246068 0.511922 5 6 0 -1.610020 0.043324 0.057294 6 6 0 -0.701893 -0.970299 -0.646266 7 1 0 -1.119508 -1.157661 -1.637218 8 1 0 -0.777540 -1.909681 -0.092941 9 6 0 0.768369 -0.595706 -0.824057 10 1 0 0.867079 0.307137 -1.427788 11 1 0 1.258511 -1.397381 -1.380091 12 6 0 1.525463 -0.395236 0.474255 13 1 0 1.187377 0.472428 1.032708 14 1 0 1.476213 -1.276069 1.112866 15 6 0 -1.453823 1.451792 -0.509911 16 1 0 -1.652265 1.464450 -1.582351 17 1 0 -0.448745 1.834780 -0.339553 18 1 0 -2.161424 2.132307 -0.031866 19 8 0 -1.220009 0.028454 1.434338 20 1 0 -1.770279 0.647851 1.915653 21 8 0 2.937964 -0.224256 0.205478 22 8 0 3.192726 0.959193 -0.273349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089827 0.000000 3 H 1.772056 1.090428 0.000000 4 H 1.768505 1.092049 1.763682 0.000000 5 C 2.162614 1.527194 2.173167 2.165277 0.000000 6 C 2.697110 2.494531 2.788927 3.451613 1.532032 7 H 2.860990 2.611465 2.458014 3.652093 2.134089 8 H 2.479319 2.728789 3.180332 3.695309 2.128338 9 C 4.190486 3.910337 4.178114 4.755487 2.615697 10 H 4.736287 4.223850 4.336526 4.978227 2.900187 11 H 4.751240 4.623575 4.767702 5.571296 3.517126 12 C 4.810114 4.617790 5.166082 5.281976 3.193343 13 H 4.804400 4.475703 5.129774 4.937441 2.993491 14 H 4.713392 4.764162 5.419243 5.445238 3.518502 15 C 3.457672 2.506803 2.753031 2.760660 1.526401 16 H 3.789099 2.802833 2.606186 3.183522 2.170213 17 H 4.302152 3.461076 3.780897 3.732623 2.171488 18 H 3.718132 2.703875 3.018738 2.504867 2.162371 19 O 2.668993 2.410884 3.364823 2.671081 1.431285 20 H 2.958409 2.586618 3.580534 2.433678 1.960774 21 O 6.227417 6.008466 6.469338 6.678897 4.558258 22 O 6.823666 6.407752 6.779961 6.990971 4.900460 6 7 8 9 10 6 C 0.000000 7 H 1.091555 0.000000 8 H 1.092854 1.751361 0.000000 9 C 1.527612 2.130986 2.156594 0.000000 10 H 2.168939 2.477100 3.066084 1.090578 0.000000 11 H 2.136371 2.403862 2.462663 1.091831 1.749535 12 C 2.558785 3.469219 2.814086 1.516243 2.131798 13 H 2.910285 3.886825 3.286705 2.182671 2.486755 14 H 2.816414 3.783483 2.633408 2.171545 3.054915 15 C 2.539787 2.862138 3.454088 3.037938 2.745782 16 H 2.776233 2.676249 3.790547 3.267831 2.776753 17 H 2.833130 3.329949 3.766950 2.761045 2.291145 18 H 3.483373 3.806132 4.272767 4.080846 3.801536 19 O 2.365346 3.294149 2.506936 3.073039 3.553219 20 H 3.212987 4.038102 3.400140 3.936645 4.272042 21 O 3.811904 4.553005 4.090805 2.430034 2.690446 22 O 4.362346 4.993653 4.901632 2.932320 2.677039 11 12 13 14 15 11 H 0.000000 12 C 2.124654 0.000000 13 H 3.053333 1.085824 0.000000 14 H 2.505383 1.089089 1.774005 0.000000 15 C 4.028865 3.640912 3.211660 4.319692 0.000000 16 H 4.087004 4.217347 3.985750 4.956008 1.090719 17 H 3.800567 3.087516 2.532982 3.936034 1.088983 18 H 5.096309 4.498641 3.886256 5.114669 1.091938 19 O 4.012116 2.939199 2.480710 3.012430 2.420880 20 H 4.921226 3.745341 3.091616 3.858192 2.574844 21 O 2.590524 1.447976 2.057726 2.016527 4.754862 22 O 3.243378 2.274457 2.442161 3.140765 4.678571 16 17 18 19 20 16 H 0.000000 17 H 1.769224 0.000000 18 H 1.763316 1.765351 0.000000 19 O 3.368879 2.646573 2.731706 0.000000 20 H 3.593995 2.870750 2.479806 0.958183 0.000000 21 O 5.207520 4.000811 5.622587 4.343121 5.084567 22 O 5.044076 3.745844 5.486477 4.822312 5.433238 21 22 21 O 0.000000 22 O 1.301818 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 -3.196344 -1.336294 0.326550 2 6 0 -3.051822 -0.343782 -0.099778 3 1 0 -3.364212 -0.362387 -1.144336 4 1 0 -3.701531 0.355298 0.431011 5 6 0 -1.591127 0.082409 0.030816 6 6 0 -0.695507 -0.977919 -0.617792 7 1 0 -1.096550 -1.188072 -1.611015 8 1 0 -0.808158 -1.895579 -0.035093 9 6 0 0.787738 -0.647983 -0.775035 10 1 0 0.923547 0.230852 -1.406356 11 1 0 1.268115 -1.480649 -1.292722 12 6 0 1.521793 -0.423072 0.532471 13 1 0 1.195096 0.471651 1.053772 14 1 0 1.435253 -1.280012 1.199015 15 6 0 -1.385125 1.466154 -0.579686 16 1 0 -1.560018 1.447354 -1.656128 17 1 0 -0.374061 1.828462 -0.399778 18 1 0 -2.084395 2.180767 -0.140735 19 8 0 -1.231397 0.104415 1.415983 20 1 0 -1.775134 0.753985 1.863782 21 8 0 2.943823 -0.298165 0.289854 22 8 0 3.240409 0.861222 -0.222581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3277275 0.7660575 0.7533580 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 492.9888476358 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 = 492.9735886433 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000018 -0.000033 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046298576 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001115 -0.000000458 0.000000563 2 6 0.000000523 -0.000001328 0.000006008 3 1 -0.000004149 -0.000000585 -0.000001670 4 1 0.000000588 0.000000275 -0.000000420 5 6 -0.000005763 -0.000005682 -0.000031879 6 6 -0.000010250 0.000012497 0.000008553 7 1 -0.000004328 -0.000000946 -0.000001529 8 1 0.000003504 -0.000004428 -0.000001109 9 6 0.000003542 0.000001958 -0.000000457 10 1 -0.000001968 0.000002851 -0.000004033 11 1 0.000001623 0.000000221 -0.000002725 12 6 -0.000034568 -0.000022468 0.000026908 13 1 0.000009539 0.000006058 -0.000005423 14 1 -0.000003892 0.000003220 -0.000002478 15 6 0.000005223 -0.000007940 -0.000000024 16 1 -0.000001798 0.000003560 -0.000000435 17 1 0.000002026 0.000000124 0.000000682 18 1 -0.000000675 0.000002964 0.000001181 19 8 0.000007823 -0.000005889 0.000025813 20 1 0.000004150 0.000004262 -0.000000055 21 8 0.000027037 0.000045639 -0.000032485 22 8 0.000000698 -0.000033907 0.000015015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045639 RMS 0.000012531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036487 RMS 0.000006338 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= -6.54D-08 DEPred=-4.81D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.49D-03 DXMaxT set to 5.35D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00282 0.00287 0.00354 0.00411 Eigenvalues --- 0.00649 0.00794 0.03278 0.03574 0.04443 Eigenvalues --- 0.04705 0.04915 0.04932 0.05428 0.05481 Eigenvalues --- 0.05544 0.05567 0.05581 0.06438 0.07100 Eigenvalues --- 0.08636 0.09078 0.11654 0.12481 0.12721 Eigenvalues --- 0.13893 0.15881 0.15978 0.15998 0.16003 Eigenvalues --- 0.16027 0.16055 0.16280 0.16450 0.16942 Eigenvalues --- 0.22176 0.22972 0.26647 0.26846 0.28649 Eigenvalues --- 0.28836 0.29422 0.30536 0.33061 0.33983 Eigenvalues --- 0.34016 0.34041 0.34074 0.34151 0.34193 Eigenvalues --- 0.34252 0.34309 0.34422 0.34454 0.34928 Eigenvalues --- 0.37246 0.38170 0.39886 0.52377 0.55517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.59928811D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.61095 -0.50898 -0.26498 0.15981 0.00320 Iteration 1 RMS(Cart)= 0.00039912 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00000 -0.00002 0.00001 -0.00001 2.05947 R2 2.06061 0.00000 -0.00001 0.00002 0.00001 2.06062 R3 2.06367 0.00000 -0.00003 0.00001 -0.00002 2.06366 R4 2.88598 0.00000 0.00002 -0.00003 -0.00001 2.88597 R5 2.89512 -0.00002 -0.00005 -0.00004 -0.00009 2.89503 R6 2.88448 0.00000 -0.00001 -0.00002 -0.00004 2.88444 R7 2.70474 0.00003 0.00009 0.00002 0.00011 2.70485 R8 2.06274 0.00000 -0.00002 0.00002 0.00001 2.06275 R9 2.06519 0.00000 0.00000 0.00001 0.00001 2.06520 R10 2.88677 0.00000 0.00000 0.00001 0.00001 2.88678 R11 2.06089 0.00000 0.00000 0.00001 0.00001 2.06090 R12 2.06326 0.00000 -0.00002 0.00002 0.00000 2.06326 R13 2.86528 0.00001 0.00001 0.00000 0.00001 2.86529 R14 2.05191 0.00000 -0.00002 0.00000 -0.00002 2.05189 R15 2.05808 0.00000 -0.00004 0.00002 -0.00002 2.05806 R16 2.73628 0.00003 0.00007 0.00008 0.00014 2.73642 R17 2.06116 0.00000 -0.00002 0.00002 0.00000 2.06116 R18 2.05788 0.00000 -0.00002 0.00002 0.00000 2.05788 R19 2.06346 0.00000 -0.00001 0.00001 0.00001 2.06347 R20 1.81070 0.00000 -0.00003 0.00003 -0.00001 1.81070 R21 2.46008 -0.00004 -0.00012 0.00003 -0.00009 2.45999 A1 1.89780 0.00000 -0.00002 0.00001 -0.00001 1.89779 A2 1.89016 0.00000 0.00000 0.00001 0.00001 1.89017 A3 1.92574 0.00000 -0.00002 -0.00002 -0.00004 1.92569 A4 1.88187 0.00000 -0.00002 0.00002 0.00000 1.88188 A5 1.93980 0.00000 0.00004 -0.00001 0.00003 1.93983 A6 1.92712 0.00000 0.00002 -0.00002 0.00000 1.92712 A7 1.90688 0.00000 0.00002 0.00002 0.00004 1.90692 A8 1.92609 0.00000 0.00006 0.00000 0.00007 1.92616 A9 1.90439 0.00000 -0.00003 -0.00001 -0.00003 1.90436 A10 1.95972 0.00000 0.00001 -0.00002 -0.00001 1.95971 A11 1.84776 0.00000 -0.00002 -0.00002 -0.00004 1.84772 A12 1.91688 0.00000 -0.00004 0.00002 -0.00003 1.91685 A13 1.87936 0.00000 -0.00001 0.00001 0.00000 1.87936 A14 1.87042 0.00001 0.00005 0.00000 0.00005 1.87047 A15 2.05072 -0.00001 0.00004 -0.00004 0.00000 2.05072 A16 1.86045 0.00000 -0.00005 0.00002 -0.00003 1.86042 A17 1.88037 0.00000 0.00002 0.00002 0.00004 1.88041 A18 1.91381 0.00000 -0.00006 0.00000 -0.00007 1.91374 A19 1.93323 0.00000 0.00002 0.00001 0.00004 1.93326 A20 1.88734 0.00000 -0.00003 0.00000 -0.00003 1.88731 A21 1.99692 0.00000 -0.00002 0.00001 -0.00001 1.99691 A22 1.86011 0.00000 -0.00003 0.00001 -0.00002 1.86009 A23 1.89586 0.00000 0.00004 0.00000 0.00004 1.89590 A24 1.88493 0.00000 0.00001 -0.00004 -0.00002 1.88491 A25 1.97205 0.00001 0.00001 0.00002 0.00003 1.97208 A26 1.95258 0.00000 0.00001 0.00002 0.00002 1.95261 A27 1.92171 -0.00001 -0.00003 -0.00007 -0.00011 1.92161 A28 1.90776 0.00000 0.00007 0.00002 0.00009 1.90785 A29 1.88057 0.00000 -0.00004 -0.00009 -0.00013 1.88045 A30 1.82189 0.00001 -0.00003 0.00011 0.00008 1.82197 A31 1.93634 0.00000 0.00004 0.00000 0.00004 1.93638 A32 1.93996 0.00000 0.00000 -0.00001 -0.00001 1.93995 A33 1.92418 0.00000 0.00002 -0.00001 0.00001 1.92419 A34 1.89405 0.00000 0.00001 0.00000 0.00001 1.89406 A35 1.88108 0.00000 -0.00004 0.00000 -0.00004 1.88104 A36 1.88644 0.00000 -0.00003 0.00002 -0.00001 1.88643 A37 1.89661 0.00000 0.00002 -0.00005 -0.00003 1.89658 A38 1.94606 0.00002 -0.00001 0.00011 0.00009 1.94616 D1 0.96812 0.00000 0.00002 0.00004 0.00006 0.96818 D2 3.13094 0.00000 0.00008 0.00003 0.00011 3.13105 D3 -1.04451 0.00000 0.00005 0.00005 0.00010 -1.04441 D4 -1.13857 0.00000 0.00003 0.00004 0.00007 -1.13850 D5 1.02425 0.00000 0.00009 0.00003 0.00013 1.02438 D6 3.13198 0.00000 0.00006 0.00005 0.00012 3.13210 D7 3.05701 0.00000 0.00002 0.00003 0.00005 3.05706 D8 -1.06335 0.00000 0.00008 0.00002 0.00010 -1.06325 D9 1.04438 0.00000 0.00005 0.00004 0.00009 1.04447 D10 0.86548 0.00000 0.00012 0.00000 0.00011 0.86559 D11 -1.13021 0.00000 0.00015 -0.00003 0.00012 -1.13009 D12 2.99063 0.00000 0.00016 0.00000 0.00016 2.99080 D13 -1.27740 0.00000 0.00002 -0.00001 0.00001 -1.27739 D14 3.01009 0.00000 0.00005 -0.00004 0.00002 3.01011 D15 0.84775 0.00000 0.00007 -0.00001 0.00006 0.84782 D16 2.91415 0.00000 0.00008 -0.00001 0.00007 2.91422 D17 0.91845 0.00000 0.00012 -0.00004 0.00008 0.91854 D18 -1.24389 0.00000 0.00013 -0.00001 0.00012 -1.24376 D19 -1.13840 0.00000 0.00012 0.00003 0.00015 -1.13825 D20 3.03557 0.00000 0.00009 0.00003 0.00012 3.03569 D21 0.94407 0.00000 0.00011 0.00002 0.00013 0.94421 D22 0.99360 0.00000 0.00019 0.00004 0.00024 0.99384 D23 -1.11562 0.00000 0.00016 0.00005 0.00021 -1.11541 D24 3.07608 0.00000 0.00018 0.00004 0.00022 3.07629 D25 3.04454 0.00000 0.00014 0.00002 0.00016 3.04470 D26 0.93532 0.00000 0.00011 0.00003 0.00014 0.93546 D27 -1.15617 0.00000 0.00013 0.00002 0.00015 -1.15603 D28 -1.08443 0.00000 -0.00083 -0.00041 -0.00124 -1.08567 D29 -3.13477 -0.00001 -0.00083 -0.00042 -0.00125 -3.13601 D30 1.02893 0.00000 -0.00080 -0.00039 -0.00119 1.02773 D31 -1.06266 0.00000 -0.00004 -0.00008 -0.00012 -1.06278 D32 -3.09493 0.00000 0.00000 -0.00010 -0.00010 -3.09503 D33 1.08718 0.00000 0.00002 -0.00006 -0.00004 1.08714 D34 1.06197 0.00000 -0.00001 -0.00008 -0.00009 1.06188 D35 -0.97031 0.00000 0.00003 -0.00010 -0.00007 -0.97038 D36 -3.07138 0.00000 0.00004 -0.00006 -0.00001 -3.07139 D37 3.08021 0.00000 -0.00009 -0.00006 -0.00014 3.08007 D38 1.04793 0.00000 -0.00005 -0.00007 -0.00012 1.04782 D39 -1.05314 0.00000 -0.00003 -0.00003 -0.00006 -1.05320 D40 -1.17262 -0.00001 -0.00045 -0.00041 -0.00086 -1.17348 D41 0.98937 0.00000 -0.00034 -0.00036 -0.00069 0.98868 D42 3.00697 0.00000 -0.00039 -0.00026 -0.00065 3.00632 D43 0.99724 -0.00001 -0.00040 -0.00038 -0.00078 0.99646 D44 -3.12396 0.00000 -0.00029 -0.00033 -0.00062 -3.12457 D45 -1.10636 0.00000 -0.00034 -0.00023 -0.00057 -1.10693 D46 3.00816 -0.00001 -0.00041 -0.00039 -0.00080 3.00736 D47 -1.11304 0.00000 -0.00029 -0.00034 -0.00063 -1.11367 D48 0.90456 0.00000 -0.00035 -0.00024 -0.00058 0.90398 D49 1.31267 0.00000 0.00037 0.00016 0.00054 1.31320 D50 -0.84514 0.00000 0.00040 0.00025 0.00065 -0.84449 D51 -2.87208 0.00000 0.00035 0.00021 0.00056 -2.87152 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.354913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.092 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5272 -DE/DX = 0.0 ! ! R5 R(5,6) 1.532 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4313 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5276 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5162 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0858 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,21) 1.448 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.089 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0919 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9582 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3018 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7358 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.298 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3365 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8233 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1423 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4157 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2562 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.357 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.1133 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2839 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.8688 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8291 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6794 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1672 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.4978 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5961 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7374 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6533 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.7657 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.1368 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.4149 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5765 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.6249 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.9985 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.9899 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8748 -DE/DX = 0.0 ! ! A27 A(9,12,21) 110.1061 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3066 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.7489 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.3864 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9443 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1515 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2472 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5211 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7778 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0848 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6679 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5013 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.4692 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.3898 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.846 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.2353 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.6854 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.4495 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.1538 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.9255 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.8386 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 49.5885 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -64.7565 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 171.3506 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -73.1894 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 172.4657 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 48.5728 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 166.9685 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 52.6235 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -71.2694 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.2256 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.9252 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.0914 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.9292 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.9201 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.2462 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.4391 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.5898 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.2439 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.1332 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.609 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.9532 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -60.8859 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.3267 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 62.2909 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 60.8464 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -55.5945 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -175.9769 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.4829 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 60.0421 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -60.3404 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -67.1861 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 56.6868 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 172.2866 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 57.1376 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -178.9895 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -63.3897 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 172.3547 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -63.7725 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 51.8274 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 75.2102 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -48.423 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -164.5579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.170755 -1.426944 0.338924 2 6 0 -3.061695 -0.417174 -0.056289 3 1 0 -3.396843 -0.409069 -1.093904 4 1 0 -3.717301 0.246068 0.511922 5 6 0 -1.610020 0.043324 0.057294 6 6 0 -0.701893 -0.970299 -0.646266 7 1 0 -1.119508 -1.157661 -1.637218 8 1 0 -0.777540 -1.909681 -0.092941 9 6 0 0.768369 -0.595706 -0.824057 10 1 0 0.867079 0.307137 -1.427788 11 1 0 1.258511 -1.397381 -1.380091 12 6 0 1.525463 -0.395236 0.474255 13 1 0 1.187377 0.472428 1.032708 14 1 0 1.476213 -1.276069 1.112866 15 6 0 -1.453823 1.451792 -0.509911 16 1 0 -1.652265 1.464450 -1.582351 17 1 0 -0.448745 1.834780 -0.339553 18 1 0 -2.161424 2.132307 -0.031866 19 8 0 -1.220009 0.028454 1.434338 20 1 0 -1.770279 0.647851 1.915653 21 8 0 2.937964 -0.224256 0.205478 22 8 0 3.192726 0.959193 -0.273349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089827 0.000000 3 H 1.772056 1.090428 0.000000 4 H 1.768505 1.092049 1.763682 0.000000 5 C 2.162614 1.527194 2.173167 2.165277 0.000000 6 C 2.697110 2.494531 2.788927 3.451613 1.532032 7 H 2.860990 2.611465 2.458014 3.652093 2.134089 8 H 2.479319 2.728789 3.180332 3.695309 2.128338 9 C 4.190486 3.910337 4.178114 4.755487 2.615697 10 H 4.736287 4.223850 4.336526 4.978227 2.900187 11 H 4.751240 4.623575 4.767702 5.571296 3.517126 12 C 4.810114 4.617790 5.166082 5.281976 3.193343 13 H 4.804400 4.475703 5.129774 4.937441 2.993491 14 H 4.713392 4.764162 5.419243 5.445238 3.518502 15 C 3.457672 2.506803 2.753031 2.760660 1.526401 16 H 3.789099 2.802833 2.606186 3.183522 2.170213 17 H 4.302152 3.461076 3.780897 3.732623 2.171488 18 H 3.718132 2.703875 3.018738 2.504867 2.162371 19 O 2.668993 2.410884 3.364823 2.671081 1.431285 20 H 2.958409 2.586618 3.580534 2.433678 1.960774 21 O 6.227417 6.008466 6.469338 6.678897 4.558258 22 O 6.823666 6.407752 6.779961 6.990971 4.900460 6 7 8 9 10 6 C 0.000000 7 H 1.091555 0.000000 8 H 1.092854 1.751361 0.000000 9 C 1.527612 2.130986 2.156594 0.000000 10 H 2.168939 2.477100 3.066084 1.090578 0.000000 11 H 2.136371 2.403862 2.462663 1.091831 1.749535 12 C 2.558785 3.469219 2.814086 1.516243 2.131798 13 H 2.910285 3.886825 3.286705 2.182671 2.486755 14 H 2.816414 3.783483 2.633408 2.171545 3.054915 15 C 2.539787 2.862138 3.454088 3.037938 2.745782 16 H 2.776233 2.676249 3.790547 3.267831 2.776753 17 H 2.833130 3.329949 3.766950 2.761045 2.291145 18 H 3.483373 3.806132 4.272767 4.080846 3.801536 19 O 2.365346 3.294149 2.506936 3.073039 3.553219 20 H 3.212987 4.038102 3.400140 3.936645 4.272042 21 O 3.811904 4.553005 4.090805 2.430034 2.690446 22 O 4.362346 4.993653 4.901632 2.932320 2.677039 11 12 13 14 15 11 H 0.000000 12 C 2.124654 0.000000 13 H 3.053333 1.085824 0.000000 14 H 2.505383 1.089089 1.774005 0.000000 15 C 4.028865 3.640912 3.211660 4.319692 0.000000 16 H 4.087004 4.217347 3.985750 4.956008 1.090719 17 H 3.800567 3.087516 2.532982 3.936034 1.088983 18 H 5.096309 4.498641 3.886256 5.114669 1.091938 19 O 4.012116 2.939199 2.480710 3.012430 2.420880 20 H 4.921226 3.745341 3.091616 3.858192 2.574844 21 O 2.590524 1.447976 2.057726 2.016527 4.754862 22 O 3.243378 2.274457 2.442161 3.140765 4.678571 16 17 18 19 20 16 H 0.000000 17 H 1.769224 0.000000 18 H 1.763316 1.765351 0.000000 19 O 3.368879 2.646573 2.731706 0.000000 20 H 3.593995 2.870750 2.479806 0.958183 0.000000 21 O 5.207520 4.000811 5.622587 4.343121 5.084567 22 O 5.044076 3.745844 5.486477 4.822312 5.433238 21 22 21 O 0.000000 22 O 1.301818 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 -3.196344 -1.336294 0.326550 2 6 0 -3.051822 -0.343782 -0.099778 3 1 0 -3.364212 -0.362387 -1.144336 4 1 0 -3.701531 0.355298 0.431011 5 6 0 -1.591127 0.082409 0.030816 6 6 0 -0.695507 -0.977919 -0.617792 7 1 0 -1.096550 -1.188072 -1.611015 8 1 0 -0.808158 -1.895579 -0.035093 9 6 0 0.787738 -0.647983 -0.775035 10 1 0 0.923547 0.230852 -1.406356 11 1 0 1.268115 -1.480649 -1.292722 12 6 0 1.521793 -0.423072 0.532471 13 1 0 1.195096 0.471651 1.053772 14 1 0 1.435253 -1.280012 1.199015 15 6 0 -1.385125 1.466154 -0.579686 16 1 0 -1.560018 1.447354 -1.656128 17 1 0 -0.374061 1.828462 -0.399778 18 1 0 -2.084395 2.180767 -0.140735 19 8 0 -1.231397 0.104415 1.415983 20 1 0 -1.775134 0.753985 1.863782 21 8 0 2.943823 -0.298165 0.289854 22 8 0 3.240409 0.861222 -0.222581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3277275 0.7660575 0.7533580 ********************************************************************** 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 -- -19.36506 -19.31266 -19.25956 -10.35535 -10.33884 Alpha occ. eigenvalues -- -10.29343 -10.29308 -10.28309 -10.28289 -1.29910 Alpha occ. eigenvalues -- -1.13769 -0.97920 -0.91643 -0.86280 -0.80249 Alpha occ. eigenvalues -- -0.77915 -0.71842 -0.66666 -0.61179 -0.60369 Alpha occ. eigenvalues -- -0.58886 -0.58082 -0.56463 -0.53832 -0.51954 Alpha occ. eigenvalues -- -0.50531 -0.50009 -0.49078 -0.46059 -0.45300 Alpha occ. eigenvalues -- -0.44724 -0.44555 -0.42814 -0.40317 -0.37097 Alpha occ. eigenvalues -- -0.35892 -0.35419 Alpha virt. eigenvalues -- 0.02464 0.03333 0.03748 0.04022 0.05265 Alpha virt. eigenvalues -- 0.05376 0.05620 0.05723 0.06303 0.07759 Alpha virt. eigenvalues -- 0.07855 0.07960 0.08676 0.09879 0.10660 Alpha virt. eigenvalues -- 0.10955 0.11415 0.11533 0.12065 0.12434 Alpha virt. eigenvalues -- 0.13176 0.13446 0.13846 0.14188 0.14432 Alpha virt. eigenvalues -- 0.14815 0.15039 0.15173 0.15756 0.16023 Alpha virt. eigenvalues -- 0.16650 0.17086 0.18122 0.19054 0.19212 Alpha virt. eigenvalues -- 0.19386 0.20257 0.20943 0.21868 0.22138 Alpha virt. eigenvalues -- 0.22344 0.22761 0.22992 0.23652 0.23854 Alpha virt. eigenvalues -- 0.24435 0.25096 0.25240 0.25556 0.25815 Alpha virt. eigenvalues -- 0.26254 0.26778 0.27299 0.27787 0.28337 Alpha virt. eigenvalues -- 0.28905 0.29071 0.29487 0.29756 0.30826 Alpha virt. eigenvalues -- 0.31393 0.31818 0.32126 0.32619 0.33424 Alpha virt. eigenvalues -- 0.33613 0.34647 0.35157 0.35394 0.36137 Alpha virt. eigenvalues -- 0.36395 0.36839 0.37161 0.37625 0.37963 Alpha virt. eigenvalues -- 0.38411 0.38866 0.38982 0.39246 0.39836 Alpha virt. eigenvalues -- 0.40115 0.40743 0.40800 0.41097 0.41864 Alpha virt. eigenvalues -- 0.42024 0.42839 0.43277 0.43945 0.44810 Alpha virt. eigenvalues -- 0.45246 0.45769 0.45844 0.46159 0.46235 Alpha virt. eigenvalues -- 0.46680 0.47214 0.47769 0.48274 0.48558 Alpha virt. eigenvalues -- 0.49471 0.49910 0.50300 0.51035 0.51464 Alpha virt. eigenvalues -- 0.52158 0.52709 0.53159 0.53357 0.53947 Alpha virt. eigenvalues -- 0.54538 0.54866 0.55501 0.55744 0.56382 Alpha virt. eigenvalues -- 0.56884 0.57024 0.57907 0.58245 0.59410 Alpha virt. eigenvalues -- 0.59994 0.60253 0.61093 0.61457 0.61910 Alpha virt. eigenvalues -- 0.62654 0.62935 0.63170 0.64341 0.65008 Alpha virt. eigenvalues -- 0.65317 0.65971 0.66768 0.67391 0.68463 Alpha virt. eigenvalues -- 0.68800 0.69007 0.70349 0.70925 0.71836 Alpha virt. eigenvalues -- 0.72000 0.73207 0.73633 0.74180 0.74763 Alpha virt. eigenvalues -- 0.76100 0.76605 0.76999 0.77273 0.77475 Alpha virt. eigenvalues -- 0.78457 0.79687 0.80062 0.80587 0.80826 Alpha virt. eigenvalues -- 0.81342 0.82270 0.83083 0.83472 0.83983 Alpha virt. eigenvalues -- 0.84483 0.84957 0.85728 0.86173 0.86855 Alpha virt. eigenvalues -- 0.87384 0.87652 0.87987 0.88639 0.89450 Alpha virt. eigenvalues -- 0.89601 0.90430 0.91234 0.91691 0.92259 Alpha virt. eigenvalues -- 0.92353 0.93358 0.93678 0.94476 0.95181 Alpha virt. eigenvalues -- 0.95447 0.95849 0.95980 0.96684 0.97974 Alpha virt. eigenvalues -- 0.98082 0.98689 0.99632 1.00003 1.00508 Alpha virt. eigenvalues -- 1.01290 1.02015 1.02968 1.03086 1.03569 Alpha virt. eigenvalues -- 1.04657 1.05414 1.05771 1.07076 1.07390 Alpha virt. eigenvalues -- 1.08463 1.08831 1.09305 1.09624 1.11277 Alpha virt. eigenvalues -- 1.11636 1.12356 1.12589 1.13060 1.13667 Alpha virt. eigenvalues -- 1.13949 1.14826 1.15087 1.15775 1.17112 Alpha virt. eigenvalues -- 1.18170 1.18728 1.19521 1.20188 1.20376 Alpha virt. eigenvalues -- 1.21221 1.22118 1.22752 1.23193 1.24022 Alpha virt. eigenvalues -- 1.25612 1.25907 1.26676 1.27307 1.28199 Alpha virt. eigenvalues -- 1.28855 1.29945 1.30317 1.30563 1.32552 Alpha virt. eigenvalues -- 1.32871 1.33973 1.34248 1.34877 1.35402 Alpha virt. eigenvalues -- 1.35800 1.36236 1.37448 1.38011 1.39489 Alpha virt. eigenvalues -- 1.39978 1.40367 1.42583 1.42871 1.43957 Alpha virt. eigenvalues -- 1.44495 1.45027 1.46718 1.47024 1.47607 Alpha virt. eigenvalues -- 1.47845 1.48075 1.49106 1.49960 1.50556 Alpha virt. eigenvalues -- 1.50738 1.52141 1.53121 1.53665 1.54473 Alpha virt. eigenvalues -- 1.54979 1.55089 1.55596 1.56388 1.57260 Alpha virt. eigenvalues -- 1.57755 1.58270 1.59075 1.59487 1.60318 Alpha virt. eigenvalues -- 1.60800 1.61134 1.61799 1.62645 1.63421 Alpha virt. eigenvalues -- 1.63974 1.64478 1.65151 1.65906 1.66681 Alpha virt. eigenvalues -- 1.67352 1.67757 1.68828 1.69636 1.70321 Alpha virt. eigenvalues -- 1.70983 1.71893 1.72824 1.73001 1.73634 Alpha virt. eigenvalues -- 1.74564 1.74664 1.75794 1.76571 1.77159 Alpha virt. eigenvalues -- 1.77950 1.78512 1.79016 1.79543 1.80372 Alpha virt. eigenvalues -- 1.81275 1.81747 1.82804 1.83491 1.85277 Alpha virt. eigenvalues -- 1.85749 1.87395 1.87967 1.88440 1.88942 Alpha virt. eigenvalues -- 1.89335 1.91187 1.91903 1.92241 1.93056 Alpha virt. eigenvalues -- 1.93383 1.94271 1.96082 1.96475 1.97141 Alpha virt. eigenvalues -- 1.99365 1.99570 2.00105 2.00752 2.01470 Alpha virt. eigenvalues -- 2.02070 2.02603 2.04117 2.04650 2.05920 Alpha virt. eigenvalues -- 2.06598 2.07389 2.09435 2.09806 2.11202 Alpha virt. eigenvalues -- 2.11842 2.13036 2.13953 2.15054 2.15979 Alpha virt. eigenvalues -- 2.16180 2.17280 2.17919 2.18391 2.19005 Alpha virt. eigenvalues -- 2.20250 2.21915 2.22490 2.23021 2.23618 Alpha virt. eigenvalues -- 2.24824 2.25705 2.27242 2.27984 2.30034 Alpha virt. eigenvalues -- 2.30319 2.31472 2.32202 2.32684 2.33295 Alpha virt. eigenvalues -- 2.34796 2.35833 2.36938 2.37400 2.38759 Alpha virt. eigenvalues -- 2.41549 2.41726 2.43917 2.45049 2.46496 Alpha virt. eigenvalues -- 2.47621 2.48632 2.50972 2.51987 2.52737 Alpha virt. eigenvalues -- 2.55604 2.56757 2.58475 2.58943 2.61410 Alpha virt. eigenvalues -- 2.62424 2.64473 2.65233 2.68849 2.73161 Alpha virt. eigenvalues -- 2.74287 2.74818 2.77045 2.77770 2.80669 Alpha virt. eigenvalues -- 2.82681 2.83262 2.84958 2.88424 2.88939 Alpha virt. eigenvalues -- 2.90771 2.92511 2.93823 2.97423 2.99884 Alpha virt. eigenvalues -- 3.00339 3.02655 3.04733 3.07090 3.07225 Alpha virt. eigenvalues -- 3.11908 3.13815 3.16183 3.18318 3.20026 Alpha virt. eigenvalues -- 3.22485 3.23276 3.26749 3.29308 3.29990 Alpha virt. eigenvalues -- 3.30928 3.32190 3.34130 3.34927 3.35077 Alpha virt. eigenvalues -- 3.36963 3.37731 3.39499 3.39885 3.42338 Alpha virt. eigenvalues -- 3.43366 3.44096 3.46961 3.48042 3.49572 Alpha virt. eigenvalues -- 3.50430 3.52003 3.52230 3.53311 3.54299 Alpha virt. eigenvalues -- 3.55113 3.55649 3.57376 3.58683 3.58977 Alpha virt. eigenvalues -- 3.60423 3.61783 3.63269 3.63999 3.64626 Alpha virt. eigenvalues -- 3.65086 3.66662 3.68759 3.68976 3.69533 Alpha virt. eigenvalues -- 3.70887 3.72253 3.73441 3.74396 3.74976 Alpha virt. eigenvalues -- 3.76255 3.77619 3.77837 3.79100 3.80224 Alpha virt. eigenvalues -- 3.80932 3.82007 3.83171 3.85153 3.85335 Alpha virt. eigenvalues -- 3.85777 3.87839 3.89620 3.90411 3.91861 Alpha virt. eigenvalues -- 3.92850 3.94454 3.95108 3.96259 3.97650 Alpha virt. eigenvalues -- 3.99081 3.99973 4.00634 4.02208 4.03168 Alpha virt. eigenvalues -- 4.03417 4.03927 4.06185 4.08391 4.09044 Alpha virt. eigenvalues -- 4.09547 4.11485 4.12478 4.14013 4.14079 Alpha virt. eigenvalues -- 4.15410 4.15646 4.17206 4.18928 4.19470 Alpha virt. eigenvalues -- 4.20924 4.22606 4.24458 4.24955 4.26974 Alpha virt. eigenvalues -- 4.27915 4.29739 4.32332 4.33098 4.36204 Alpha virt. eigenvalues -- 4.37138 4.37353 4.39529 4.40682 4.42070 Alpha virt. eigenvalues -- 4.42946 4.44138 4.45279 4.47568 4.47974 Alpha virt. eigenvalues -- 4.49868 4.50765 4.51764 4.52589 4.54904 Alpha virt. eigenvalues -- 4.56670 4.57822 4.58496 4.59812 4.60421 Alpha virt. eigenvalues -- 4.62188 4.64521 4.65274 4.66165 4.67388 Alpha virt. eigenvalues -- 4.68538 4.70069 4.72017 4.72784 4.73616 Alpha virt. eigenvalues -- 4.74295 4.76505 4.77831 4.79032 4.80570 Alpha virt. eigenvalues -- 4.81701 4.84461 4.86734 4.87013 4.87995 Alpha virt. eigenvalues -- 4.88871 4.90595 4.91370 4.95766 4.96908 Alpha virt. eigenvalues -- 4.99142 5.00057 5.02405 5.03738 5.05135 Alpha virt. eigenvalues -- 5.05682 5.08700 5.09471 5.10550 5.12517 Alpha virt. eigenvalues -- 5.13618 5.13875 5.15481 5.16337 5.17194 Alpha virt. eigenvalues -- 5.19527 5.20648 5.21635 5.22972 5.24858 Alpha virt. eigenvalues -- 5.25504 5.26386 5.26942 5.28291 5.30217 Alpha virt. eigenvalues -- 5.31837 5.33370 5.33993 5.37042 5.38383 Alpha virt. eigenvalues -- 5.40220 5.41897 5.44563 5.45313 5.46593 Alpha virt. eigenvalues -- 5.47822 5.50761 5.51193 5.53602 5.56909 Alpha virt. eigenvalues -- 5.57517 5.59130 5.61432 5.63585 5.65784 Alpha virt. eigenvalues -- 5.67003 5.69558 5.72936 5.78897 5.80273 Alpha virt. eigenvalues -- 5.82908 5.83813 5.85509 5.87081 5.89759 Alpha virt. eigenvalues -- 5.92196 5.94276 5.95528 5.99412 5.99995 Alpha virt. eigenvalues -- 6.03130 6.04512 6.05448 6.08419 6.09501 Alpha virt. eigenvalues -- 6.12227 6.16578 6.20723 6.21326 6.21675 Alpha virt. eigenvalues -- 6.28121 6.36078 6.40420 6.46180 6.47545 Alpha virt. eigenvalues -- 6.50152 6.54358 6.55652 6.59976 6.62458 Alpha virt. eigenvalues -- 6.63221 6.65387 6.67005 6.70226 6.71537 Alpha virt. eigenvalues -- 6.73989 6.75615 6.77119 6.79200 6.79592 Alpha virt. eigenvalues -- 6.84124 6.89120 6.92971 6.96003 7.05189 Alpha virt. eigenvalues -- 7.10168 7.11349 7.19203 7.19289 7.24388 Alpha virt. eigenvalues -- 7.25375 7.27627 7.34972 7.37920 7.44529 Alpha virt. eigenvalues -- 7.56049 7.67399 7.78664 7.93567 7.97899 Alpha virt. eigenvalues -- 8.26125 8.39631 13.39080 14.82810 16.85158 Alpha virt. eigenvalues -- 17.39193 17.66416 17.83753 17.94426 18.71958 Alpha virt. eigenvalues -- 19.49738 Beta occ. eigenvalues -- -19.35601 -19.29598 -19.25956 -10.35535 -10.33917 Beta occ. eigenvalues -- -10.29322 -10.29298 -10.28309 -10.28289 -1.27067 Beta occ. eigenvalues -- -1.13769 -0.95131 -0.91242 -0.85688 -0.80239 Beta occ. eigenvalues -- -0.77253 -0.71360 -0.66438 -0.60253 -0.59527 Beta occ. eigenvalues -- -0.58087 -0.55982 -0.55171 -0.52624 -0.51739 Beta occ. eigenvalues -- -0.49932 -0.49012 -0.48337 -0.45972 -0.45033 Beta occ. eigenvalues -- -0.44690 -0.42721 -0.42350 -0.40208 -0.36973 Beta occ. eigenvalues -- -0.34058 Beta virt. eigenvalues -- -0.02303 0.02472 0.03346 0.03762 0.04047 Beta virt. eigenvalues -- 0.05276 0.05395 0.05626 0.05778 0.06391 Beta virt. eigenvalues -- 0.07777 0.07880 0.08097 0.08740 0.09898 Beta virt. eigenvalues -- 0.10683 0.10984 0.11423 0.11546 0.12094 Beta virt. eigenvalues -- 0.12467 0.13190 0.13502 0.13858 0.14214 Beta virt. eigenvalues -- 0.14537 0.14879 0.15029 0.15217 0.15794 Beta virt. eigenvalues -- 0.16214 0.16716 0.17168 0.18155 0.19169 Beta virt. eigenvalues -- 0.19270 0.19495 0.20419 0.20978 0.21937 Beta virt. eigenvalues -- 0.22145 0.22349 0.22838 0.23045 0.23682 Beta virt. eigenvalues -- 0.24167 0.24636 0.25137 0.25381 0.25637 Beta virt. eigenvalues -- 0.26172 0.26481 0.27070 0.27378 0.27826 Beta virt. eigenvalues -- 0.28359 0.28987 0.29225 0.29532 0.29887 Beta virt. eigenvalues -- 0.30866 0.31432 0.31840 0.32200 0.32881 Beta virt. eigenvalues -- 0.33454 0.33648 0.34690 0.35188 0.35438 Beta virt. eigenvalues -- 0.36230 0.36409 0.36847 0.37187 0.37649 Beta virt. eigenvalues -- 0.37975 0.38453 0.38883 0.39052 0.39269 Beta virt. eigenvalues -- 0.39862 0.40154 0.40753 0.40833 0.41113 Beta virt. eigenvalues -- 0.41874 0.42082 0.42905 0.43285 0.44007 Beta virt. eigenvalues -- 0.44828 0.45289 0.45785 0.45849 0.46172 Beta virt. eigenvalues -- 0.46295 0.46707 0.47236 0.47819 0.48314 Beta virt. eigenvalues -- 0.48592 0.49500 0.49922 0.50342 0.51050 Beta virt. eigenvalues -- 0.51492 0.52223 0.52722 0.53216 0.53384 Beta virt. eigenvalues -- 0.53948 0.54560 0.54898 0.55512 0.55781 Beta virt. eigenvalues -- 0.56397 0.56897 0.57035 0.57948 0.58250 Beta virt. eigenvalues -- 0.59441 0.60068 0.60314 0.61159 0.61498 Beta virt. eigenvalues -- 0.61936 0.62667 0.62987 0.63212 0.64423 Beta virt. eigenvalues -- 0.65057 0.65317 0.66057 0.66827 0.67485 Beta virt. eigenvalues -- 0.68540 0.68844 0.69041 0.70408 0.70963 Beta virt. eigenvalues -- 0.71878 0.72029 0.73245 0.73685 0.74198 Beta virt. eigenvalues -- 0.74802 0.76302 0.76680 0.77085 0.77316 Beta virt. eigenvalues -- 0.77511 0.78672 0.79813 0.80219 0.80671 Beta virt. eigenvalues -- 0.80984 0.81506 0.82430 0.83119 0.83498 Beta virt. eigenvalues -- 0.84180 0.84611 0.84975 0.85956 0.86217 Beta virt. eigenvalues -- 0.86888 0.87494 0.87677 0.88021 0.88669 Beta virt. eigenvalues -- 0.89611 0.89670 0.90504 0.91340 0.91745 Beta virt. eigenvalues -- 0.92315 0.92456 0.93475 0.93723 0.94547 Beta virt. eigenvalues -- 0.95233 0.95487 0.95919 0.96217 0.96703 Beta virt. eigenvalues -- 0.97984 0.98134 0.98692 0.99743 1.00093 Beta virt. eigenvalues -- 1.00558 1.01398 1.02083 1.02975 1.03221 Beta virt. eigenvalues -- 1.03603 1.04720 1.05492 1.05923 1.07171 Beta virt. eigenvalues -- 1.07511 1.08567 1.08905 1.09347 1.09744 Beta virt. eigenvalues -- 1.11285 1.11708 1.12420 1.12637 1.13090 Beta virt. eigenvalues -- 1.13749 1.14152 1.14892 1.15212 1.15818 Beta virt. eigenvalues -- 1.17168 1.18178 1.18761 1.19576 1.20212 Beta virt. eigenvalues -- 1.20400 1.21259 1.22128 1.22787 1.23305 Beta virt. eigenvalues -- 1.24037 1.25685 1.25932 1.26818 1.27305 Beta virt. eigenvalues -- 1.28273 1.28897 1.29989 1.30367 1.30615 Beta virt. eigenvalues -- 1.32607 1.32889 1.34033 1.34376 1.34938 Beta virt. eigenvalues -- 1.35490 1.35936 1.36260 1.37528 1.38100 Beta virt. eigenvalues -- 1.39531 1.40018 1.40475 1.42630 1.42938 Beta virt. eigenvalues -- 1.43968 1.44619 1.45087 1.46768 1.47090 Beta virt. eigenvalues -- 1.47675 1.47879 1.48175 1.49173 1.50007 Beta virt. eigenvalues -- 1.50588 1.50755 1.52292 1.53170 1.53747 Beta virt. eigenvalues -- 1.54526 1.55039 1.55135 1.55723 1.56481 Beta virt. eigenvalues -- 1.57363 1.57837 1.58377 1.59141 1.59508 Beta virt. eigenvalues -- 1.60352 1.60826 1.61155 1.61875 1.62706 Beta virt. eigenvalues -- 1.63486 1.64069 1.64508 1.65206 1.65921 Beta virt. eigenvalues -- 1.66702 1.67401 1.67796 1.68888 1.69665 Beta virt. eigenvalues -- 1.70358 1.71028 1.71936 1.72895 1.73073 Beta virt. eigenvalues -- 1.73747 1.74661 1.74722 1.75812 1.76709 Beta virt. eigenvalues -- 1.77244 1.77991 1.78554 1.79137 1.79577 Beta virt. eigenvalues -- 1.80484 1.81306 1.81783 1.82868 1.83560 Beta virt. eigenvalues -- 1.85318 1.85878 1.87460 1.88030 1.88501 Beta virt. eigenvalues -- 1.89017 1.89361 1.91310 1.92046 1.92378 Beta virt. eigenvalues -- 1.93241 1.93579 1.94485 1.96236 1.96645 Beta virt. eigenvalues -- 1.97332 1.99491 1.99654 2.00376 2.00873 Beta virt. eigenvalues -- 2.01564 2.02266 2.02767 2.04307 2.04800 Beta virt. eigenvalues -- 2.06058 2.06776 2.07629 2.09580 2.09942 Beta virt. eigenvalues -- 2.11538 2.12248 2.13363 2.14271 2.15299 Beta virt. eigenvalues -- 2.16275 2.16515 2.17512 2.18078 2.18968 Beta virt. eigenvalues -- 2.19283 2.21057 2.22088 2.22655 2.23110 Beta virt. eigenvalues -- 2.24161 2.25209 2.25981 2.27690 2.28278 Beta virt. eigenvalues -- 2.30158 2.30697 2.31786 2.32333 2.32784 Beta virt. eigenvalues -- 2.33508 2.35181 2.36209 2.37311 2.37825 Beta virt. eigenvalues -- 2.38890 2.41707 2.41812 2.44257 2.45162 Beta virt. eigenvalues -- 2.46697 2.47788 2.48906 2.51075 2.52154 Beta virt. eigenvalues -- 2.53002 2.55822 2.56848 2.58735 2.59266 Beta virt. eigenvalues -- 2.61672 2.62724 2.64624 2.65288 2.69159 Beta virt. eigenvalues -- 2.73455 2.74426 2.75090 2.77365 2.78223 Beta virt. eigenvalues -- 2.80733 2.82846 2.83556 2.85218 2.88761 Beta virt. eigenvalues -- 2.89074 2.91320 2.92759 2.94150 2.97661 Beta virt. eigenvalues -- 3.00045 3.00493 3.03138 3.04899 3.07138 Beta virt. eigenvalues -- 3.07370 3.12019 3.13953 3.16342 3.19882 Beta virt. eigenvalues -- 3.20325 3.22742 3.23391 3.26821 3.29572 Beta virt. eigenvalues -- 3.30166 3.30993 3.32217 3.34238 3.34992 Beta virt. eigenvalues -- 3.35141 3.37191 3.37942 3.39653 3.39927 Beta virt. eigenvalues -- 3.42491 3.43788 3.44159 3.47005 3.48186 Beta virt. eigenvalues -- 3.49619 3.50494 3.52046 3.52356 3.53370 Beta virt. eigenvalues -- 3.54357 3.55145 3.55681 3.57391 3.58702 Beta virt. eigenvalues -- 3.59019 3.60476 3.61829 3.63305 3.64034 Beta virt. eigenvalues -- 3.64647 3.65104 3.66694 3.68790 3.69026 Beta virt. eigenvalues -- 3.69571 3.70938 3.72327 3.73452 3.74439 Beta virt. eigenvalues -- 3.75002 3.76282 3.77672 3.77874 3.79223 Beta virt. eigenvalues -- 3.80271 3.80979 3.82066 3.83238 3.85191 Beta virt. eigenvalues -- 3.85371 3.85816 3.87870 3.89661 3.90485 Beta virt. eigenvalues -- 3.91926 3.92886 3.94494 3.95133 3.96295 Beta virt. eigenvalues -- 3.97661 3.99146 4.00047 4.00849 4.02279 Beta virt. eigenvalues -- 4.03223 4.03480 4.03970 4.06206 4.08460 Beta virt. eigenvalues -- 4.09130 4.09579 4.11602 4.12541 4.14045 Beta virt. eigenvalues -- 4.14132 4.15555 4.15747 4.17274 4.19028 Beta virt. eigenvalues -- 4.19521 4.21055 4.22709 4.24595 4.25094 Beta virt. eigenvalues -- 4.27100 4.28081 4.29824 4.32500 4.34376 Beta virt. eigenvalues -- 4.36816 4.37233 4.37901 4.39751 4.40801 Beta virt. eigenvalues -- 4.42790 4.42982 4.44271 4.45556 4.47818 Beta virt. eigenvalues -- 4.48597 4.49985 4.51109 4.52054 4.52763 Beta virt. eigenvalues -- 4.55137 4.56755 4.58010 4.58607 4.60095 Beta virt. eigenvalues -- 4.60515 4.62354 4.65150 4.65353 4.66290 Beta virt. eigenvalues -- 4.67503 4.68662 4.70391 4.72127 4.72843 Beta virt. eigenvalues -- 4.73689 4.74635 4.76544 4.77889 4.79115 Beta virt. eigenvalues -- 4.80623 4.81998 4.85036 4.86836 4.87111 Beta virt. eigenvalues -- 4.88253 4.88919 4.90656 4.91456 4.95813 Beta virt. eigenvalues -- 4.96939 4.99191 5.00155 5.02478 5.03832 Beta virt. eigenvalues -- 5.05200 5.05706 5.08801 5.09490 5.10578 Beta virt. eigenvalues -- 5.12559 5.13727 5.13943 5.15563 5.16369 Beta virt. eigenvalues -- 5.17241 5.19581 5.20699 5.21655 5.23015 Beta virt. eigenvalues -- 5.24905 5.25587 5.26447 5.26993 5.28315 Beta virt. eigenvalues -- 5.30236 5.31881 5.33404 5.34058 5.37092 Beta virt. eigenvalues -- 5.38407 5.40268 5.41926 5.44592 5.45388 Beta virt. eigenvalues -- 5.46641 5.47849 5.50797 5.51216 5.53657 Beta virt. eigenvalues -- 5.56991 5.57548 5.59158 5.61654 5.63605 Beta virt. eigenvalues -- 5.65868 5.67091 5.69694 5.73417 5.78955 Beta virt. eigenvalues -- 5.80714 5.82922 5.83865 5.85658 5.87183 Beta virt. eigenvalues -- 5.91672 5.92294 5.94934 5.95734 5.99465 Beta virt. eigenvalues -- 6.00405 6.03464 6.04604 6.05738 6.09195 Beta virt. eigenvalues -- 6.09624 6.12598 6.16945 6.22001 6.23456 Beta virt. eigenvalues -- 6.24980 6.31359 6.36583 6.41018 6.48654 Beta virt. eigenvalues -- 6.49075 6.50629 6.54958 6.55788 6.61709 Beta virt. eigenvalues -- 6.63208 6.64473 6.65555 6.67790 6.70895 Beta virt. eigenvalues -- 6.72218 6.74652 6.75829 6.79577 6.83348 Beta virt. eigenvalues -- 6.83881 6.84407 6.90595 6.96129 6.99456 Beta virt. eigenvalues -- 7.05205 7.10346 7.15479 7.19292 7.21059 Beta virt. eigenvalues -- 7.25755 7.27672 7.27972 7.36284 7.37999 Beta virt. eigenvalues -- 7.47599 7.56062 7.67436 7.79633 7.94835 Beta virt. eigenvalues -- 7.97923 8.27170 8.39637 13.42008 14.84245 Beta virt. eigenvalues -- 16.85160 17.39216 17.66423 17.83754 17.94425 Beta virt. eigenvalues -- 18.71956 19.49742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.416506 0.496557 0.010040 -0.011671 -0.028866 -0.043513 2 C 0.496557 7.088614 0.482291 0.420394 -0.457539 -0.106697 3 H 0.010040 0.482291 0.357276 0.013770 -0.047001 -0.020521 4 H -0.011671 0.420394 0.013770 0.365291 -0.052250 0.008153 5 C -0.028866 -0.457539 -0.047001 -0.052250 5.872383 -0.578858 6 C -0.043513 -0.106697 -0.020521 0.008153 -0.578858 6.838910 7 H -0.023101 -0.031536 -0.011049 0.002844 -0.062246 0.412893 8 H -0.037699 -0.153152 -0.016363 -0.001893 -0.145220 0.484146 9 C 0.009199 0.024101 0.004779 -0.000365 0.209530 -0.197441 10 H 0.000245 -0.004739 -0.000154 -0.000585 0.006953 -0.017976 11 H 0.001470 0.014988 0.002270 0.000347 -0.001037 -0.227126 12 C -0.000296 -0.013873 -0.000799 -0.000369 -0.043489 0.077132 13 H -0.001359 -0.002589 0.000625 0.000081 0.011250 -0.037825 14 H -0.000279 -0.001135 -0.000302 -0.000123 -0.022688 0.022788 15 C -0.009506 -0.105171 -0.020652 -0.022851 -0.410464 0.039274 16 H -0.002645 -0.045596 -0.010384 -0.002432 0.005781 0.029238 17 H 0.002499 0.020598 0.002189 -0.002007 -0.037497 -0.098891 18 H -0.003281 -0.046617 -0.006214 -0.007395 -0.094553 0.028329 19 O 0.009291 0.043723 0.002710 0.000060 -0.559421 0.121631 20 H 0.010842 -0.005140 -0.003310 -0.007260 0.024708 -0.018608 21 O 0.000082 0.001404 0.000088 0.000081 0.001421 0.011430 22 O -0.000135 -0.000486 -0.000043 0.000007 -0.003773 0.018359 7 8 9 10 11 12 1 H -0.023101 -0.037699 0.009199 0.000245 0.001470 -0.000296 2 C -0.031536 -0.153152 0.024101 -0.004739 0.014988 -0.013873 3 H -0.011049 -0.016363 0.004779 -0.000154 0.002270 -0.000799 4 H 0.002844 -0.001893 -0.000365 -0.000585 0.000347 -0.000369 5 C -0.062246 -0.145220 0.209530 0.006953 -0.001037 -0.043489 6 C 0.412893 0.484146 -0.197441 -0.017976 -0.227126 0.077132 7 H 0.638100 0.050549 -0.180196 0.008201 -0.073462 0.017201 8 H 0.050549 0.643339 -0.136727 0.003010 -0.068771 -0.013417 9 C -0.180196 -0.136727 5.944060 0.380828 0.468424 -0.107653 10 H 0.008201 0.003010 0.380828 0.521538 -0.071479 0.067289 11 H -0.073462 -0.068771 0.468424 -0.071479 0.828724 -0.105444 12 C 0.017201 -0.013417 -0.107653 0.067289 -0.105444 5.901070 13 H 0.005124 0.009329 0.045691 -0.023643 0.001069 0.264500 14 H 0.000850 -0.022761 -0.025667 0.011151 -0.029085 0.309423 15 C -0.015509 0.060168 -0.060640 0.007119 0.009701 -0.007218 16 H 0.001348 0.010240 -0.004326 -0.006469 -0.002271 -0.006260 17 H -0.006632 -0.002097 0.009527 -0.003135 0.003787 0.018172 18 H 0.003596 0.003873 0.000058 0.006031 -0.000488 0.002065 19 O 0.006360 0.001444 -0.056660 -0.004081 -0.001253 -0.007879 20 H -0.000576 -0.002543 -0.000602 -0.000048 0.000448 -0.001130 21 O -0.000386 0.004047 0.008929 0.007810 -0.010909 -0.099527 22 O 0.002978 -0.000884 0.018562 -0.029833 -0.016350 -0.069163 13 14 15 16 17 18 1 H -0.001359 -0.000279 -0.009506 -0.002645 0.002499 -0.003281 2 C -0.002589 -0.001135 -0.105171 -0.045596 0.020598 -0.046617 3 H 0.000625 -0.000302 -0.020652 -0.010384 0.002189 -0.006214 4 H 0.000081 -0.000123 -0.022851 -0.002432 -0.002007 -0.007395 5 C 0.011250 -0.022688 -0.410464 0.005781 -0.037497 -0.094553 6 C -0.037825 0.022788 0.039274 0.029238 -0.098891 0.028329 7 H 0.005124 0.000850 -0.015509 0.001348 -0.006632 0.003596 8 H 0.009329 -0.022761 0.060168 0.010240 -0.002097 0.003873 9 C 0.045691 -0.025667 -0.060640 -0.004326 0.009527 0.000058 10 H -0.023643 0.011151 0.007119 -0.006469 -0.003135 0.006031 11 H 0.001069 -0.029085 0.009701 -0.002271 0.003787 -0.000488 12 C 0.264500 0.309423 -0.007218 -0.006260 0.018172 0.002065 13 H 0.514643 -0.106985 0.004372 -0.002810 0.004317 -0.002631 14 H -0.106985 0.564512 -0.003288 0.000411 -0.001012 0.000767 15 C 0.004372 -0.003288 6.573300 0.373967 0.359323 0.489059 16 H -0.002810 0.000411 0.373967 0.361132 -0.037867 0.014276 17 H 0.004317 -0.001012 0.359323 -0.037867 0.511048 -0.054965 18 H -0.002631 0.000767 0.489059 0.014276 -0.054965 0.446012 19 O 0.013870 0.008798 0.111490 0.003033 -0.001411 0.002747 20 H 0.003522 -0.000593 -0.002196 -0.002089 0.020074 -0.001891 21 O -0.042848 0.066357 0.000719 0.000291 -0.003959 -0.000380 22 O 0.001600 0.006377 -0.002298 0.001182 0.002871 0.000853 19 20 21 22 1 H 0.009291 0.010842 0.000082 -0.000135 2 C 0.043723 -0.005140 0.001404 -0.000486 3 H 0.002710 -0.003310 0.000088 -0.000043 4 H 0.000060 -0.007260 0.000081 0.000007 5 C -0.559421 0.024708 0.001421 -0.003773 6 C 0.121631 -0.018608 0.011430 0.018359 7 H 0.006360 -0.000576 -0.000386 0.002978 8 H 0.001444 -0.002543 0.004047 -0.000884 9 C -0.056660 -0.000602 0.008929 0.018562 10 H -0.004081 -0.000048 0.007810 -0.029833 11 H -0.001253 0.000448 -0.010909 -0.016350 12 C -0.007879 -0.001130 -0.099527 -0.069163 13 H 0.013870 0.003522 -0.042848 0.001600 14 H 0.008798 -0.000593 0.066357 0.006377 15 C 0.111490 -0.002196 0.000719 -0.002298 16 H 0.003033 -0.002089 0.000291 0.001182 17 H -0.001411 0.020074 -0.003959 0.002871 18 H 0.002747 -0.001891 -0.000380 0.000853 19 O 8.953128 0.108029 0.001361 0.001347 20 H 0.108029 0.840443 -0.000329 0.000038 21 O 0.001361 -0.000329 8.560069 -0.275565 22 O 0.001347 0.000038 -0.275565 8.711509 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005527 0.008107 0.003286 -0.002043 -0.009657 -0.001507 2 C 0.008107 0.025056 0.007936 -0.004580 -0.023928 0.000737 3 H 0.003286 0.007936 0.004401 -0.002115 -0.008692 -0.001180 4 H -0.002043 -0.004580 -0.002115 0.001980 0.004513 0.002060 5 C -0.009657 -0.023928 -0.008692 0.004513 0.027949 -0.000764 6 C -0.001507 0.000737 -0.001180 0.002060 -0.000764 0.056042 7 H -0.005066 -0.017479 -0.005477 0.001019 0.026673 0.013771 8 H -0.004774 -0.016854 -0.003527 0.000612 0.024247 0.012977 9 C 0.002538 0.006021 0.001982 -0.000292 -0.020892 0.019921 10 H 0.000464 0.002895 0.000851 -0.000133 -0.003144 -0.002246 11 H 0.000577 0.005662 0.001179 -0.000056 -0.008830 -0.077926 12 C 0.000405 0.002878 0.000435 -0.000129 -0.000200 -0.005259 13 H -0.000256 -0.001705 -0.000324 0.000062 0.002996 0.005159 14 H 0.000216 0.001830 0.000253 -0.000012 -0.004492 -0.010136 15 C 0.000831 0.000459 0.000339 -0.000399 0.000763 -0.009754 16 H -0.000169 -0.001278 -0.000416 0.000128 -0.000474 0.000661 17 H 0.000085 -0.000164 -0.000066 -0.000143 0.001439 0.000429 18 H 0.000252 0.002190 0.000755 0.000057 -0.001361 -0.000406 19 O 0.000353 -0.000581 -0.000241 0.000043 -0.001228 -0.001154 20 H 0.000750 0.002915 0.000603 -0.000474 -0.003642 -0.000868 21 O 0.000000 -0.000067 0.000026 -0.000004 0.001011 -0.008634 22 O -0.000002 -0.000037 -0.000067 0.000014 -0.001453 0.009135 7 8 9 10 11 12 1 H -0.005066 -0.004774 0.002538 0.000464 0.000577 0.000405 2 C -0.017479 -0.016854 0.006021 0.002895 0.005662 0.002878 3 H -0.005477 -0.003527 0.001982 0.000851 0.001179 0.000435 4 H 0.001019 0.000612 -0.000292 -0.000133 -0.000056 -0.000129 5 C 0.026673 0.024247 -0.020892 -0.003144 -0.008830 -0.000200 6 C 0.013771 0.012977 0.019921 -0.002246 -0.077926 -0.005259 7 H 0.047198 0.028323 -0.041695 -0.011093 -0.027451 -0.004639 8 H 0.028323 0.040842 -0.037567 -0.004777 -0.028956 -0.006563 9 C -0.041695 -0.037567 0.093726 0.004074 -0.011962 -0.006697 10 H -0.011093 -0.004777 0.004074 0.005401 0.007936 -0.004155 11 H -0.027451 -0.028956 -0.011962 0.007936 0.115589 0.015499 12 C -0.004639 -0.006563 -0.006697 -0.004155 0.015499 -0.033576 13 H 0.002985 0.004227 -0.001553 0.003007 -0.012633 0.007773 14 H -0.002907 -0.005531 0.000103 0.000420 0.011787 0.014487 15 C -0.001727 -0.001649 0.008662 0.001994 0.002827 0.001954 16 H 0.000807 0.000697 0.000136 -0.000317 -0.000612 0.000016 17 H -0.000499 -0.000915 0.000269 -0.000202 0.001099 -0.000039 18 H -0.000995 -0.000522 -0.000819 0.000099 0.000365 -0.000059 19 O 0.000537 0.000812 0.002155 0.000560 -0.000691 0.002044 20 H -0.000983 -0.001053 0.000088 0.000301 0.000404 0.000902 21 O -0.001513 -0.001021 -0.017002 -0.001005 0.031443 -0.016375 22 O 0.001311 0.000590 0.003347 0.000402 -0.017293 0.020875 13 14 15 16 17 18 1 H -0.000256 0.000216 0.000831 -0.000169 0.000085 0.000252 2 C -0.001705 0.001830 0.000459 -0.001278 -0.000164 0.002190 3 H -0.000324 0.000253 0.000339 -0.000416 -0.000066 0.000755 4 H 0.000062 -0.000012 -0.000399 0.000128 -0.000143 0.000057 5 C 0.002996 -0.004492 0.000763 -0.000474 0.001439 -0.001361 6 C 0.005159 -0.010136 -0.009754 0.000661 0.000429 -0.000406 7 H 0.002985 -0.002907 -0.001727 0.000807 -0.000499 -0.000995 8 H 0.004227 -0.005531 -0.001649 0.000697 -0.000915 -0.000522 9 C -0.001553 0.000103 0.008662 0.000136 0.000269 -0.000819 10 H 0.003007 0.000420 0.001994 -0.000317 -0.000202 0.000099 11 H -0.012633 0.011787 0.002827 -0.000612 0.001099 0.000365 12 C 0.007773 0.014487 0.001954 0.000016 -0.000039 -0.000059 13 H -0.001586 -0.003208 -0.001710 0.000168 -0.000741 -0.000042 14 H -0.003208 0.003750 0.000683 -0.000099 0.000439 0.000046 15 C -0.001710 0.000683 -0.002552 0.000284 -0.000693 0.000905 16 H 0.000168 -0.000099 0.000284 0.000322 0.000292 -0.000225 17 H -0.000741 0.000439 -0.000693 0.000292 -0.002362 0.001845 18 H -0.000042 0.000046 0.000905 -0.000225 0.001845 -0.003155 19 O -0.001289 0.000019 -0.001072 0.000105 -0.000027 0.000654 20 H -0.000529 0.000335 -0.000373 -0.000074 -0.000187 0.000503 21 O 0.006361 -0.006007 -0.000062 0.000002 -0.000060 -0.000014 22 O -0.011720 0.002415 0.000160 0.000033 0.000587 -0.000085 19 20 21 22 1 H 0.000353 0.000750 0.000000 -0.000002 2 C -0.000581 0.002915 -0.000067 -0.000037 3 H -0.000241 0.000603 0.000026 -0.000067 4 H 0.000043 -0.000474 -0.000004 0.000014 5 C -0.001228 -0.003642 0.001011 -0.001453 6 C -0.001154 -0.000868 -0.008634 0.009135 7 H 0.000537 -0.000983 -0.001513 0.001311 8 H 0.000812 -0.001053 -0.001021 0.000590 9 C 0.002155 0.000088 -0.017002 0.003347 10 H 0.000560 0.000301 -0.001005 0.000402 11 H -0.000691 0.000404 0.031443 -0.017293 12 C 0.002044 0.000902 -0.016375 0.020875 13 H -0.001289 -0.000529 0.006361 -0.011720 14 H 0.000019 0.000335 -0.006007 0.002415 15 C -0.001072 -0.000373 -0.000062 0.000160 16 H 0.000105 -0.000074 0.000002 0.000033 17 H -0.000027 -0.000187 -0.000060 0.000587 18 H 0.000654 0.000503 -0.000014 -0.000085 19 O -0.000539 -0.000125 -0.000096 -0.000147 20 H -0.000125 0.001782 -0.000132 0.000074 21 O -0.000096 -0.000132 0.468389 -0.158481 22 O -0.000147 0.000074 -0.158481 0.847220 Mulliken charges and spin densities: 1 2 1 H 0.205621 -0.000081 2 C -1.618401 0.000011 3 H 0.260753 -0.000060 4 H 0.298175 0.000109 5 C 2.412875 0.000832 6 C -0.744826 0.001060 7 H 0.254650 0.001100 8 H 0.331385 -0.000383 9 C -0.353412 0.004542 10 H 0.141968 0.001333 11 H 0.276446 0.007953 12 C -0.180336 -0.010425 13 H 0.340697 -0.004557 14 H 0.222483 0.004391 15 C -1.368701 -0.000130 16 H 0.322251 -0.000014 17 H 0.295069 0.000385 18 H 0.220747 -0.000012 19 O -0.758317 0.000090 20 H 0.038211 0.000216 21 O -0.230185 0.296759 22 O -0.367152 0.696879 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.853852 -0.000021 5 C 2.412875 0.000832 6 C -0.158791 0.001778 9 C 0.065002 0.013828 12 C 0.382844 -0.010591 15 C -0.530634 0.000229 19 O -0.720106 0.000306 21 O -0.230185 0.296759 22 O -0.367152 0.696879 Electronic spatial extent (au): = 1618.4368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0284 Y= -0.3350 Z= -0.2100 Tot= 4.0478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1340 YY= -54.8254 ZZ= -54.5333 XY= -4.9418 XZ= 0.5788 YZ= 2.3389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9697 YY= 3.3388 ZZ= 3.6309 XY= -4.9418 XZ= 0.5788 YZ= 2.3389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2309 YYY= -0.4297 ZZZ= 6.4797 XYY= 1.9642 XXY= -2.6872 XXZ= 9.2394 XZZ= 3.3072 YZZ= 4.6231 YYZ= 5.2976 XYZ= -3.4498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1658.9232 YYYY= -299.2508 ZZZZ= -235.1759 XXXY= -30.9524 XXXZ= -9.9837 YYYX= -0.1280 YYYZ= 1.3603 ZZZX= -9.3636 ZZZY= 10.2298 XXYY= -301.1280 XXZZ= -274.5781 YYZZ= -86.5127 XXYZ= 13.9182 YYXZ= -6.8971 ZZXY= -8.2417 N-N= 4.929735886433D+02 E-N=-2.066155186064D+03 KE= 4.593203970221D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00519 -0.00185 -0.00173 2 C(13) -0.00006 -0.07083 -0.02528 -0.02363 3 H(1) 0.00001 0.06177 0.02204 0.02061 4 H(1) 0.00001 0.05525 0.01972 0.01843 5 C(13) 0.00000 -0.00150 -0.00054 -0.00050 6 C(13) -0.00060 -0.67927 -0.24238 -0.22658 7 H(1) 0.00034 1.51735 0.54143 0.50613 8 H(1) 0.00014 0.62734 0.22385 0.20926 9 C(13) 0.00698 7.85023 2.80116 2.61855 10 H(1) -0.00003 -0.13091 -0.04671 -0.04367 11 H(1) -0.00023 -1.00670 -0.35922 -0.33580 12 C(13) -0.01082 -12.16253 -4.33989 -4.05698 13 H(1) 0.00327 14.60481 5.21136 4.87164 14 H(1) 0.00035 1.56705 0.55916 0.52271 15 C(13) 0.00002 0.02270 0.00810 0.00757 16 H(1) 0.00000 -0.00065 -0.00023 -0.00022 17 H(1) 0.00001 0.03119 0.01113 0.01040 18 H(1) 0.00000 0.00913 0.00326 0.00305 19 O(17) 0.00049 -0.29583 -0.10556 -0.09868 20 H(1) 0.00000 0.00214 0.00076 0.00071 21 O(17) 0.04161 -25.22417 -9.00061 -8.41388 22 O(17) 0.03931 -23.82948 -8.50295 -7.94866 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000931 -0.000421 -0.000510 2 Atom 0.001162 -0.000599 -0.000562 3 Atom 0.000962 -0.000492 -0.000470 4 Atom 0.000898 -0.000447 -0.000451 5 Atom 0.002635 -0.001353 -0.001282 6 Atom 0.003747 -0.001693 -0.002054 7 Atom 0.001841 -0.001009 -0.000833 8 Atom 0.002004 -0.000419 -0.001585 9 Atom 0.005004 -0.014929 0.009925 10 Atom 0.008182 -0.005309 -0.002873 11 Atom 0.000700 0.000502 -0.001202 12 Atom 0.016019 -0.008094 -0.007925 13 Atom 0.013052 -0.008499 -0.004553 14 Atom 0.004082 -0.001024 -0.003058 15 Atom 0.002486 -0.001136 -0.001350 16 Atom 0.001738 -0.000921 -0.000818 17 Atom 0.003911 -0.001470 -0.002441 18 Atom 0.001450 -0.000587 -0.000863 19 Atom 0.002723 -0.001523 -0.001199 20 Atom 0.001557 -0.000951 -0.000605 21 Atom -0.746129 -0.533396 1.279525 22 Atom -1.388471 -0.923310 2.311781 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000384 -0.000098 -0.000026 2 Atom 0.000192 -0.000035 0.000009 3 Atom 0.000156 0.000239 0.000027 4 Atom 0.000001 -0.000102 0.000002 5 Atom 0.000198 -0.000155 0.000038 6 Atom 0.001894 0.001351 0.000314 7 Atom 0.001180 0.001143 0.000442 8 Atom 0.002111 -0.000087 -0.000067 9 Atom 0.001900 0.020275 -0.003963 10 Atom 0.002963 0.008486 -0.000448 11 Atom 0.005603 0.004498 0.005526 12 Atom 0.007602 -0.004205 -0.003771 13 Atom -0.001127 -0.011365 -0.000579 14 Atom 0.009560 -0.007768 -0.004962 15 Atom -0.000905 0.000430 -0.000084 16 Atom -0.000624 0.000942 -0.000219 17 Atom -0.002357 0.000561 -0.000216 18 Atom -0.000759 0.000030 -0.000010 19 Atom 0.000350 -0.001448 -0.000081 20 Atom -0.000189 -0.000981 0.000083 21 Atom 0.127853 0.292143 0.848917 22 Atom 0.218641 0.595512 1.502698 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.279 -0.099 -0.093 -0.2514 0.9661 0.0584 1 H(1) Bbb -0.0005 -0.276 -0.098 -0.092 0.0783 -0.0398 0.9961 Bcc 0.0010 0.555 0.198 0.185 0.9647 0.2550 -0.0656 Baa -0.0006 -0.084 -0.030 -0.028 -0.1086 0.9733 -0.2024 2 C(13) Bbb -0.0006 -0.075 -0.027 -0.025 -0.0029 0.2033 0.9791 Bcc 0.0012 0.159 0.057 0.053 0.9941 0.1070 -0.0193 Baa -0.0005 -0.272 -0.097 -0.091 -0.0472 -0.6765 0.7349 3 H(1) Bbb -0.0005 -0.270 -0.097 -0.090 -0.1847 0.7290 0.6592 Bcc 0.0010 0.543 0.194 0.181 0.9817 0.1046 0.1594 Baa -0.0005 -0.245 -0.088 -0.082 0.0738 -0.1929 0.9784 4 H(1) Bbb -0.0004 -0.238 -0.085 -0.079 0.0136 0.9812 0.1925 Bcc 0.0009 0.483 0.172 0.161 0.9972 0.0009 -0.0751 Baa -0.0014 -0.186 -0.066 -0.062 -0.0610 0.9012 -0.4290 5 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.0140 0.4305 0.9025 Bcc 0.0027 0.356 0.127 0.119 0.9980 0.0491 -0.0389 Baa -0.0024 -0.325 -0.116 -0.108 -0.3345 0.5371 0.7743 6 C(13) Bbb -0.0022 -0.296 -0.106 -0.099 -0.1159 0.7920 -0.5995 Bcc 0.0046 0.621 0.222 0.207 0.9352 0.2903 0.2027 Baa -0.0014 -0.767 -0.274 -0.256 -0.2919 0.9462 -0.1397 7 H(1) Bbb -0.0013 -0.669 -0.239 -0.223 -0.3557 0.0282 0.9342 Bcc 0.0027 1.437 0.513 0.479 0.8878 0.3224 0.3283 Baa -0.0016 -0.878 -0.313 -0.293 -0.4822 0.8432 0.2376 8 H(1) Bbb -0.0016 -0.845 -0.302 -0.282 0.1381 -0.1947 0.9711 Bcc 0.0032 1.723 0.615 0.575 0.8651 0.5011 -0.0226 Baa -0.0182 -2.436 -0.869 -0.813 -0.4408 0.7881 0.4296 9 C(13) Bbb -0.0098 -1.316 -0.469 -0.439 0.6088 0.6142 -0.5022 Bcc 0.0280 3.751 1.339 1.251 0.6596 -0.0401 0.7505 Baa -0.0086 -4.569 -1.630 -1.524 -0.4580 0.5164 0.7236 10 H(1) Bbb -0.0045 -2.418 -0.863 -0.806 0.1448 0.8464 -0.5124 Bcc 0.0131 6.987 2.493 2.331 0.8771 0.1299 0.4624 Baa -0.0060 -3.184 -1.136 -1.062 0.1119 -0.6997 0.7056 11 H(1) Bbb -0.0045 -2.420 -0.864 -0.807 0.7988 -0.3590 -0.4827 Bcc 0.0105 5.604 2.000 1.869 0.5911 0.6177 0.5188 Baa -0.0121 -1.624 -0.580 -0.542 -0.1269 0.7965 0.5911 12 C(13) Bbb -0.0071 -0.949 -0.339 -0.317 0.3180 -0.5318 0.7849 Bcc 0.0192 2.573 0.918 0.858 0.9396 0.2876 -0.1858 Baa -0.0106 -5.665 -2.021 -1.890 0.4064 0.4356 0.8032 13 H(1) Bbb -0.0080 -4.284 -1.529 -1.429 -0.1689 0.8997 -0.4025 Bcc 0.0186 9.949 3.550 3.319 0.8980 -0.0279 -0.4392 Baa -0.0088 -4.683 -1.671 -1.562 0.6917 -0.5658 0.4487 14 H(1) Bbb -0.0071 -3.791 -1.353 -1.265 0.0064 0.6261 0.7797 Bcc 0.0159 8.474 3.024 2.827 0.7221 0.5365 -0.4367 Baa -0.0014 -0.188 -0.067 -0.063 -0.1682 -0.2724 0.9474 15 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 0.1870 0.9348 0.3020 Bcc 0.0027 0.368 0.131 0.123 0.9679 -0.2279 0.1063 Baa -0.0011 -0.603 -0.215 -0.201 -0.2720 0.1772 0.9458 16 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 0.2509 0.9619 -0.1081 Bcc 0.0022 1.168 0.417 0.389 0.9290 -0.2080 0.3061 Baa -0.0025 -1.329 -0.474 -0.443 -0.0643 0.0624 0.9960 17 H(1) Bbb -0.0024 -1.257 -0.449 -0.419 0.3545 0.9344 -0.0356 Bcc 0.0048 2.586 0.923 0.863 0.9328 -0.3508 0.0822 Baa -0.0009 -0.461 -0.164 -0.154 -0.0155 -0.0080 0.9998 18 H(1) Bbb -0.0008 -0.447 -0.160 -0.149 0.3148 0.9491 0.0125 Bcc 0.0017 0.908 0.324 0.303 0.9490 -0.3149 0.0122 Baa -0.0017 0.122 0.043 0.041 0.3203 -0.2362 0.9174 19 O(17) Bbb -0.0015 0.112 0.040 0.037 0.0046 0.9688 0.2478 Bcc 0.0032 -0.233 -0.083 -0.078 0.9473 0.0751 -0.3114 Baa -0.0010 -0.527 -0.188 -0.176 0.3026 -0.4048 0.8629 20 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.2066 0.9117 0.3552 Bcc 0.0019 1.040 0.371 0.347 0.9304 -0.0708 -0.3596 Baa -0.8704 62.984 22.474 21.009 -0.1370 0.9276 -0.3476 21 O(17) Bbb -0.7868 56.932 20.315 18.990 0.9818 0.0806 -0.1719 Bcc 1.6572 -119.916 -42.789 -40.000 0.1315 0.3649 0.9217 Baa -1.5188 109.896 39.214 36.657 0.3401 0.8563 -0.3888 22 O(17) Bbb -1.4751 106.738 38.087 35.604 0.9294 -0.3690 0.0003 Bcc 2.9939 -216.634 -77.300 -72.261 0.1432 0.3614 0.9213 --------------------------------------------------------------------------------- 1\1\GINC-NODE351\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M004\\0,2\H,-3.1707549 856,-1.4269443573,0.338924003\C,-3.0616954659,-0.4171741849,-0.0562888 14\H,-3.3968427475,-0.4090690598,-1.0939036791\H,-3.717301024,0.246067 6846,0.5119217698\C,-1.6100195029,0.0433238018,0.0572943388\C,-0.70189 32179,-0.9702993575,-0.6462657418\H,-1.1195078192,-1.1576614444,-1.637 2175934\H,-0.77754002,-1.9096813853,-0.0929409731\C,0.7683685291,-0.59 57057157,-0.8240571454\H,0.8670793646,0.3071369255,-1.4277878839\H,1.2 585112718,-1.3973806132,-1.3800905334\C,1.5254631679,-0.3952363454,0.4 74254854\H,1.18737656,0.4724281808,1.0327080282\H,1.476212954,-1.27606 8879,1.1128659605\C,-1.4538227887,1.4517917886,-0.5099105407\H,-1.6522 647828,1.4644500981,-1.5823514355\H,-0.448745155,1.8347801904,-0.33955 2805\H,-2.1614241081,2.1323074737,-0.031865927\O,-1.2200088359,0.02845 37341,1.4343375648\H,-1.770278777,0.6478513858,1.915653214\O,2.9379644 347,-0.2242560921,0.2054781421\O,3.1927259482,0.9591931712,-0.27334880 3\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0462986\S2=0.754638\S2-1 =0.\S2A=0.750014\RMSD=4.106e-09\RMSF=1.253e-05\Dipole=-1.5823865,-0.17 13043,-0.0529076\Quadrupole=-4.9644018,2.1633115,2.8010903,-3.8447716, 0.4280117,1.8185749\PG=C01 [X(C6H13O3)]\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 5 days 15 hours 5 minutes 37.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 01:42:36 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-r004-avtz.chk" ---- M004 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-3.1707549856,-1.4269443573,0.338924003 C,0,-3.0616954659,-0.4171741849,-0.056288814 H,0,-3.3968427475,-0.4090690598,-1.0939036791 H,0,-3.717301024,0.2460676846,0.5119217698 C,0,-1.6100195029,0.0433238018,0.0572943388 C,0,-0.7018932179,-0.9702993575,-0.6462657418 H,0,-1.1195078192,-1.1576614444,-1.6372175934 H,0,-0.77754002,-1.9096813853,-0.0929409731 C,0,0.7683685291,-0.5957057157,-0.8240571454 H,0,0.8670793646,0.3071369255,-1.4277878839 H,0,1.2585112718,-1.3973806132,-1.3800905334 C,0,1.5254631679,-0.3952363454,0.474254854 H,0,1.18737656,0.4724281808,1.0327080282 H,0,1.476212954,-1.276068879,1.1128659605 C,0,-1.4538227887,1.4517917886,-0.5099105407 H,0,-1.6522647828,1.4644500981,-1.5823514355 H,0,-0.448745155,1.8347801904,-0.339552805 H,0,-2.1614241081,2.1323074737,-0.031865927 O,0,-1.2200088359,0.0284537341,1.4343375648 H,0,-1.770278777,0.6478513858,1.915653214 O,0,2.9379644347,-0.2242560921,0.2054781421 O,0,3.1927259482,0.9591931712,-0.273348803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5272 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.532 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5264 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4313 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5276 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5162 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0858 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.448 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.089 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9582 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3018 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7358 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.298 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3365 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.8233 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1423 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4157 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2562 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.357 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.1133 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.2839 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.8688 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8291 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6794 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1672 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.4978 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5961 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.7374 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.6533 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.7657 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.1368 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.4149 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5765 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.6249 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.9985 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.9899 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.8748 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 110.1061 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.3066 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.7489 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 104.3864 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9443 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.1515 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2472 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5211 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7778 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0848 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6679 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5013 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.4692 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.3898 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -59.846 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.2353 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.6854 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 179.4495 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.1538 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.9255 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.8386 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 49.5885 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -64.7565 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 171.3506 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -73.1894 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 172.4657 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 48.5728 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 166.9685 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 52.6235 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -71.2694 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.2256 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.9252 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.0914 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.9292 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.9201 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.2462 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.4391 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.5898 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.2439 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -62.1332 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.609 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 58.9532 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -60.8859 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.3267 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 62.2909 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 60.8464 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -55.5945 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -175.9769 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 176.4829 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 60.0421 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -60.3404 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -67.1861 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 56.6868 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 172.2866 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 57.1376 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -178.9895 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -63.3897 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 172.3547 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -63.7725 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 51.8274 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 75.2102 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -48.423 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -164.5579 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 -3.170755 -1.426944 0.338924 2 6 0 -3.061695 -0.417174 -0.056289 3 1 0 -3.396843 -0.409069 -1.093904 4 1 0 -3.717301 0.246068 0.511922 5 6 0 -1.610020 0.043324 0.057294 6 6 0 -0.701893 -0.970299 -0.646266 7 1 0 -1.119508 -1.157661 -1.637218 8 1 0 -0.777540 -1.909681 -0.092941 9 6 0 0.768369 -0.595706 -0.824057 10 1 0 0.867079 0.307137 -1.427788 11 1 0 1.258511 -1.397381 -1.380091 12 6 0 1.525463 -0.395236 0.474255 13 1 0 1.187377 0.472428 1.032708 14 1 0 1.476213 -1.276069 1.112866 15 6 0 -1.453823 1.451792 -0.509911 16 1 0 -1.652265 1.464450 -1.582351 17 1 0 -0.448745 1.834780 -0.339553 18 1 0 -2.161424 2.132307 -0.031866 19 8 0 -1.220009 0.028454 1.434338 20 1 0 -1.770279 0.647851 1.915653 21 8 0 2.937964 -0.224256 0.205478 22 8 0 3.192726 0.959193 -0.273349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089827 0.000000 3 H 1.772056 1.090428 0.000000 4 H 1.768505 1.092049 1.763682 0.000000 5 C 2.162614 1.527194 2.173167 2.165277 0.000000 6 C 2.697110 2.494531 2.788927 3.451613 1.532032 7 H 2.860990 2.611465 2.458014 3.652093 2.134089 8 H 2.479319 2.728789 3.180332 3.695309 2.128338 9 C 4.190486 3.910337 4.178114 4.755487 2.615697 10 H 4.736287 4.223850 4.336526 4.978227 2.900187 11 H 4.751240 4.623575 4.767702 5.571296 3.517126 12 C 4.810114 4.617790 5.166082 5.281976 3.193343 13 H 4.804400 4.475703 5.129774 4.937441 2.993491 14 H 4.713392 4.764162 5.419243 5.445238 3.518502 15 C 3.457672 2.506803 2.753031 2.760660 1.526401 16 H 3.789099 2.802833 2.606186 3.183522 2.170213 17 H 4.302152 3.461076 3.780897 3.732623 2.171488 18 H 3.718132 2.703875 3.018738 2.504867 2.162371 19 O 2.668993 2.410884 3.364823 2.671081 1.431285 20 H 2.958409 2.586618 3.580534 2.433678 1.960774 21 O 6.227417 6.008466 6.469338 6.678897 4.558258 22 O 6.823666 6.407752 6.779961 6.990971 4.900460 6 7 8 9 10 6 C 0.000000 7 H 1.091555 0.000000 8 H 1.092854 1.751361 0.000000 9 C 1.527612 2.130986 2.156594 0.000000 10 H 2.168939 2.477100 3.066084 1.090578 0.000000 11 H 2.136371 2.403862 2.462663 1.091831 1.749535 12 C 2.558785 3.469219 2.814086 1.516243 2.131798 13 H 2.910285 3.886825 3.286705 2.182671 2.486755 14 H 2.816414 3.783483 2.633408 2.171545 3.054915 15 C 2.539787 2.862138 3.454088 3.037938 2.745782 16 H 2.776233 2.676249 3.790547 3.267831 2.776753 17 H 2.833130 3.329949 3.766950 2.761045 2.291145 18 H 3.483373 3.806132 4.272767 4.080846 3.801536 19 O 2.365346 3.294149 2.506936 3.073039 3.553219 20 H 3.212987 4.038102 3.400140 3.936645 4.272042 21 O 3.811904 4.553005 4.090805 2.430034 2.690446 22 O 4.362346 4.993653 4.901632 2.932320 2.677039 11 12 13 14 15 11 H 0.000000 12 C 2.124654 0.000000 13 H 3.053333 1.085824 0.000000 14 H 2.505383 1.089089 1.774005 0.000000 15 C 4.028865 3.640912 3.211660 4.319692 0.000000 16 H 4.087004 4.217347 3.985750 4.956008 1.090719 17 H 3.800567 3.087516 2.532982 3.936034 1.088983 18 H 5.096309 4.498641 3.886256 5.114669 1.091938 19 O 4.012116 2.939199 2.480710 3.012430 2.420880 20 H 4.921226 3.745341 3.091616 3.858192 2.574844 21 O 2.590524 1.447976 2.057726 2.016527 4.754862 22 O 3.243378 2.274457 2.442161 3.140765 4.678571 16 17 18 19 20 16 H 0.000000 17 H 1.769224 0.000000 18 H 1.763316 1.765351 0.000000 19 O 3.368879 2.646573 2.731706 0.000000 20 H 3.593995 2.870750 2.479806 0.958183 0.000000 21 O 5.207520 4.000811 5.622587 4.343121 5.084567 22 O 5.044076 3.745844 5.486477 4.822312 5.433238 21 22 21 O 0.000000 22 O 1.301818 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 -3.196344 -1.336294 0.326550 2 6 0 -3.051822 -0.343782 -0.099778 3 1 0 -3.364212 -0.362387 -1.144336 4 1 0 -3.701531 0.355298 0.431011 5 6 0 -1.591127 0.082409 0.030816 6 6 0 -0.695507 -0.977919 -0.617792 7 1 0 -1.096550 -1.188072 -1.611015 8 1 0 -0.808158 -1.895579 -0.035093 9 6 0 0.787738 -0.647983 -0.775035 10 1 0 0.923547 0.230852 -1.406356 11 1 0 1.268115 -1.480649 -1.292722 12 6 0 1.521793 -0.423072 0.532471 13 1 0 1.195096 0.471651 1.053772 14 1 0 1.435253 -1.280012 1.199015 15 6 0 -1.385125 1.466154 -0.579686 16 1 0 -1.560018 1.447354 -1.656128 17 1 0 -0.374061 1.828462 -0.399778 18 1 0 -2.084395 2.180767 -0.140735 19 8 0 -1.231397 0.104415 1.415983 20 1 0 -1.775134 0.753985 1.863782 21 8 0 2.943823 -0.298165 0.289854 22 8 0 3.240409 0.861222 -0.222581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3277275 0.7660575 0.7533580 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 492.9888476358 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 = 492.9735886433 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r004-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046298576 A.U. after 1 cycles NFock= 1 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13327516D+03 **** Warning!!: The largest beta MO coefficient is 0.12256193D+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= 6.69D+01 1.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D+01 5.33D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.14D-01 1.30D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-02 1.12D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.45D-04 1.11D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.30D-06 9.06D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-08 1.58D-05. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.47D-10 8.69D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-12 6.60D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.78D-14 8.08D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 5.06D-15 5.12D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 9.28D-15 1.22D-08. 2 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 514 with 69 vectors. Isotropic polarizability for W= 0.000000 88.88 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 -- -19.36506 -19.31266 -19.25956 -10.35535 -10.33884 Alpha occ. eigenvalues -- -10.29343 -10.29308 -10.28309 -10.28289 -1.29910 Alpha occ. eigenvalues -- -1.13769 -0.97920 -0.91643 -0.86280 -0.80249 Alpha occ. eigenvalues -- -0.77915 -0.71842 -0.66666 -0.61179 -0.60369 Alpha occ. eigenvalues -- -0.58886 -0.58082 -0.56463 -0.53832 -0.51954 Alpha occ. eigenvalues -- -0.50531 -0.50009 -0.49078 -0.46059 -0.45300 Alpha occ. eigenvalues -- -0.44724 -0.44555 -0.42814 -0.40317 -0.37097 Alpha occ. eigenvalues -- -0.35892 -0.35419 Alpha virt. eigenvalues -- 0.02464 0.03333 0.03748 0.04022 0.05265 Alpha virt. eigenvalues -- 0.05376 0.05620 0.05723 0.06303 0.07759 Alpha virt. eigenvalues -- 0.07855 0.07960 0.08676 0.09879 0.10660 Alpha virt. eigenvalues -- 0.10955 0.11415 0.11533 0.12065 0.12434 Alpha virt. eigenvalues -- 0.13176 0.13446 0.13846 0.14188 0.14432 Alpha virt. eigenvalues -- 0.14815 0.15039 0.15173 0.15756 0.16023 Alpha virt. eigenvalues -- 0.16650 0.17086 0.18122 0.19054 0.19212 Alpha virt. eigenvalues -- 0.19386 0.20257 0.20943 0.21868 0.22138 Alpha virt. eigenvalues -- 0.22344 0.22761 0.22992 0.23652 0.23854 Alpha virt. eigenvalues -- 0.24435 0.25096 0.25240 0.25556 0.25815 Alpha virt. eigenvalues -- 0.26254 0.26778 0.27299 0.27787 0.28337 Alpha virt. eigenvalues -- 0.28905 0.29071 0.29487 0.29756 0.30826 Alpha virt. eigenvalues -- 0.31393 0.31818 0.32126 0.32619 0.33424 Alpha virt. eigenvalues -- 0.33613 0.34647 0.35157 0.35394 0.36137 Alpha virt. eigenvalues -- 0.36395 0.36839 0.37161 0.37625 0.37963 Alpha virt. eigenvalues -- 0.38411 0.38866 0.38982 0.39246 0.39836 Alpha virt. eigenvalues -- 0.40115 0.40743 0.40800 0.41097 0.41864 Alpha virt. eigenvalues -- 0.42024 0.42839 0.43277 0.43945 0.44810 Alpha virt. eigenvalues -- 0.45246 0.45769 0.45844 0.46159 0.46235 Alpha virt. eigenvalues -- 0.46680 0.47214 0.47769 0.48274 0.48558 Alpha virt. eigenvalues -- 0.49471 0.49910 0.50300 0.51035 0.51464 Alpha virt. eigenvalues -- 0.52158 0.52709 0.53159 0.53357 0.53947 Alpha virt. eigenvalues -- 0.54538 0.54866 0.55501 0.55744 0.56382 Alpha virt. eigenvalues -- 0.56884 0.57024 0.57907 0.58245 0.59410 Alpha virt. eigenvalues -- 0.59994 0.60253 0.61093 0.61457 0.61910 Alpha virt. eigenvalues -- 0.62654 0.62935 0.63170 0.64341 0.65008 Alpha virt. eigenvalues -- 0.65317 0.65971 0.66768 0.67391 0.68463 Alpha virt. eigenvalues -- 0.68800 0.69007 0.70349 0.70925 0.71836 Alpha virt. eigenvalues -- 0.72000 0.73207 0.73633 0.74180 0.74763 Alpha virt. eigenvalues -- 0.76100 0.76605 0.76999 0.77273 0.77475 Alpha virt. eigenvalues -- 0.78457 0.79687 0.80062 0.80587 0.80826 Alpha virt. eigenvalues -- 0.81342 0.82270 0.83083 0.83472 0.83983 Alpha virt. eigenvalues -- 0.84483 0.84957 0.85728 0.86173 0.86855 Alpha virt. eigenvalues -- 0.87384 0.87652 0.87987 0.88639 0.89450 Alpha virt. eigenvalues -- 0.89601 0.90430 0.91234 0.91691 0.92259 Alpha virt. eigenvalues -- 0.92353 0.93358 0.93678 0.94476 0.95181 Alpha virt. eigenvalues -- 0.95447 0.95849 0.95980 0.96684 0.97974 Alpha virt. eigenvalues -- 0.98082 0.98689 0.99632 1.00003 1.00508 Alpha virt. eigenvalues -- 1.01290 1.02015 1.02968 1.03086 1.03569 Alpha virt. eigenvalues -- 1.04657 1.05414 1.05771 1.07076 1.07390 Alpha virt. eigenvalues -- 1.08463 1.08831 1.09305 1.09624 1.11277 Alpha virt. eigenvalues -- 1.11636 1.12356 1.12589 1.13060 1.13667 Alpha virt. eigenvalues -- 1.13949 1.14826 1.15087 1.15775 1.17112 Alpha virt. eigenvalues -- 1.18170 1.18728 1.19521 1.20188 1.20376 Alpha virt. eigenvalues -- 1.21221 1.22118 1.22752 1.23193 1.24022 Alpha virt. eigenvalues -- 1.25612 1.25907 1.26676 1.27307 1.28199 Alpha virt. eigenvalues -- 1.28855 1.29945 1.30317 1.30563 1.32552 Alpha virt. eigenvalues -- 1.32871 1.33973 1.34248 1.34877 1.35402 Alpha virt. eigenvalues -- 1.35800 1.36236 1.37448 1.38011 1.39489 Alpha virt. eigenvalues -- 1.39978 1.40367 1.42583 1.42871 1.43957 Alpha virt. eigenvalues -- 1.44495 1.45027 1.46718 1.47024 1.47607 Alpha virt. eigenvalues -- 1.47845 1.48075 1.49106 1.49960 1.50556 Alpha virt. eigenvalues -- 1.50738 1.52141 1.53121 1.53665 1.54473 Alpha virt. eigenvalues -- 1.54979 1.55089 1.55596 1.56388 1.57260 Alpha virt. eigenvalues -- 1.57755 1.58270 1.59075 1.59487 1.60318 Alpha virt. eigenvalues -- 1.60800 1.61134 1.61799 1.62645 1.63421 Alpha virt. eigenvalues -- 1.63974 1.64478 1.65151 1.65906 1.66681 Alpha virt. eigenvalues -- 1.67352 1.67757 1.68828 1.69636 1.70321 Alpha virt. eigenvalues -- 1.70983 1.71893 1.72824 1.73001 1.73634 Alpha virt. eigenvalues -- 1.74564 1.74664 1.75794 1.76571 1.77159 Alpha virt. eigenvalues -- 1.77950 1.78512 1.79016 1.79543 1.80372 Alpha virt. eigenvalues -- 1.81275 1.81747 1.82804 1.83491 1.85277 Alpha virt. eigenvalues -- 1.85749 1.87395 1.87967 1.88440 1.88942 Alpha virt. eigenvalues -- 1.89335 1.91187 1.91903 1.92241 1.93056 Alpha virt. eigenvalues -- 1.93383 1.94271 1.96082 1.96475 1.97141 Alpha virt. eigenvalues -- 1.99365 1.99570 2.00105 2.00752 2.01470 Alpha virt. eigenvalues -- 2.02070 2.02603 2.04117 2.04650 2.05920 Alpha virt. eigenvalues -- 2.06598 2.07389 2.09435 2.09806 2.11202 Alpha virt. eigenvalues -- 2.11842 2.13036 2.13953 2.15054 2.15979 Alpha virt. eigenvalues -- 2.16180 2.17280 2.17919 2.18391 2.19005 Alpha virt. eigenvalues -- 2.20250 2.21915 2.22490 2.23021 2.23618 Alpha virt. eigenvalues -- 2.24824 2.25705 2.27242 2.27984 2.30034 Alpha virt. eigenvalues -- 2.30319 2.31472 2.32202 2.32684 2.33295 Alpha virt. eigenvalues -- 2.34796 2.35833 2.36938 2.37400 2.38759 Alpha virt. eigenvalues -- 2.41549 2.41726 2.43917 2.45049 2.46496 Alpha virt. eigenvalues -- 2.47621 2.48632 2.50972 2.51987 2.52737 Alpha virt. eigenvalues -- 2.55604 2.56757 2.58475 2.58943 2.61410 Alpha virt. eigenvalues -- 2.62424 2.64473 2.65233 2.68849 2.73161 Alpha virt. eigenvalues -- 2.74287 2.74818 2.77045 2.77770 2.80669 Alpha virt. eigenvalues -- 2.82681 2.83262 2.84958 2.88424 2.88939 Alpha virt. eigenvalues -- 2.90771 2.92511 2.93823 2.97423 2.99884 Alpha virt. eigenvalues -- 3.00339 3.02655 3.04733 3.07090 3.07225 Alpha virt. eigenvalues -- 3.11908 3.13815 3.16183 3.18318 3.20026 Alpha virt. eigenvalues -- 3.22485 3.23276 3.26749 3.29308 3.29990 Alpha virt. eigenvalues -- 3.30928 3.32190 3.34130 3.34927 3.35077 Alpha virt. eigenvalues -- 3.36963 3.37731 3.39499 3.39885 3.42338 Alpha virt. eigenvalues -- 3.43366 3.44096 3.46961 3.48042 3.49572 Alpha virt. eigenvalues -- 3.50430 3.52003 3.52230 3.53311 3.54299 Alpha virt. eigenvalues -- 3.55113 3.55649 3.57376 3.58683 3.58977 Alpha virt. eigenvalues -- 3.60423 3.61783 3.63269 3.63999 3.64626 Alpha virt. eigenvalues -- 3.65086 3.66662 3.68759 3.68976 3.69533 Alpha virt. eigenvalues -- 3.70887 3.72253 3.73441 3.74396 3.74976 Alpha virt. eigenvalues -- 3.76255 3.77619 3.77837 3.79100 3.80224 Alpha virt. eigenvalues -- 3.80932 3.82007 3.83171 3.85153 3.85335 Alpha virt. eigenvalues -- 3.85777 3.87839 3.89620 3.90411 3.91861 Alpha virt. eigenvalues -- 3.92850 3.94454 3.95108 3.96259 3.97650 Alpha virt. eigenvalues -- 3.99081 3.99973 4.00634 4.02208 4.03168 Alpha virt. eigenvalues -- 4.03417 4.03927 4.06185 4.08391 4.09044 Alpha virt. eigenvalues -- 4.09547 4.11485 4.12478 4.14013 4.14079 Alpha virt. eigenvalues -- 4.15410 4.15646 4.17206 4.18928 4.19470 Alpha virt. eigenvalues -- 4.20924 4.22606 4.24458 4.24955 4.26974 Alpha virt. eigenvalues -- 4.27915 4.29739 4.32332 4.33098 4.36204 Alpha virt. eigenvalues -- 4.37138 4.37353 4.39529 4.40682 4.42070 Alpha virt. eigenvalues -- 4.42946 4.44138 4.45279 4.47568 4.47974 Alpha virt. eigenvalues -- 4.49868 4.50765 4.51764 4.52589 4.54904 Alpha virt. eigenvalues -- 4.56670 4.57822 4.58496 4.59812 4.60421 Alpha virt. eigenvalues -- 4.62188 4.64521 4.65274 4.66165 4.67388 Alpha virt. eigenvalues -- 4.68538 4.70069 4.72017 4.72784 4.73616 Alpha virt. eigenvalues -- 4.74295 4.76505 4.77831 4.79032 4.80570 Alpha virt. eigenvalues -- 4.81701 4.84461 4.86734 4.87013 4.87995 Alpha virt. eigenvalues -- 4.88871 4.90595 4.91370 4.95766 4.96908 Alpha virt. eigenvalues -- 4.99142 5.00057 5.02405 5.03738 5.05135 Alpha virt. eigenvalues -- 5.05682 5.08700 5.09471 5.10550 5.12517 Alpha virt. eigenvalues -- 5.13618 5.13875 5.15481 5.16337 5.17194 Alpha virt. eigenvalues -- 5.19527 5.20648 5.21635 5.22972 5.24858 Alpha virt. eigenvalues -- 5.25504 5.26386 5.26942 5.28291 5.30217 Alpha virt. eigenvalues -- 5.31837 5.33370 5.33993 5.37042 5.38383 Alpha virt. eigenvalues -- 5.40220 5.41897 5.44563 5.45313 5.46593 Alpha virt. eigenvalues -- 5.47822 5.50761 5.51193 5.53602 5.56909 Alpha virt. eigenvalues -- 5.57517 5.59130 5.61432 5.63585 5.65784 Alpha virt. eigenvalues -- 5.67003 5.69558 5.72936 5.78897 5.80273 Alpha virt. eigenvalues -- 5.82908 5.83813 5.85509 5.87081 5.89759 Alpha virt. eigenvalues -- 5.92196 5.94276 5.95528 5.99412 5.99995 Alpha virt. eigenvalues -- 6.03130 6.04512 6.05448 6.08419 6.09501 Alpha virt. eigenvalues -- 6.12227 6.16578 6.20723 6.21326 6.21675 Alpha virt. eigenvalues -- 6.28121 6.36078 6.40420 6.46180 6.47545 Alpha virt. eigenvalues -- 6.50152 6.54358 6.55652 6.59976 6.62458 Alpha virt. eigenvalues -- 6.63221 6.65387 6.67005 6.70226 6.71537 Alpha virt. eigenvalues -- 6.73989 6.75615 6.77119 6.79200 6.79592 Alpha virt. eigenvalues -- 6.84124 6.89120 6.92971 6.96003 7.05189 Alpha virt. eigenvalues -- 7.10168 7.11349 7.19203 7.19289 7.24388 Alpha virt. eigenvalues -- 7.25375 7.27627 7.34972 7.37920 7.44529 Alpha virt. eigenvalues -- 7.56049 7.67399 7.78664 7.93567 7.97899 Alpha virt. eigenvalues -- 8.26125 8.39631 13.39080 14.82810 16.85158 Alpha virt. eigenvalues -- 17.39193 17.66416 17.83753 17.94426 18.71958 Alpha virt. eigenvalues -- 19.49738 Beta occ. eigenvalues -- -19.35601 -19.29598 -19.25956 -10.35535 -10.33918 Beta occ. eigenvalues -- -10.29322 -10.29298 -10.28309 -10.28289 -1.27067 Beta occ. eigenvalues -- -1.13769 -0.95131 -0.91242 -0.85688 -0.80239 Beta occ. eigenvalues -- -0.77253 -0.71360 -0.66438 -0.60253 -0.59527 Beta occ. eigenvalues -- -0.58087 -0.55982 -0.55171 -0.52624 -0.51739 Beta occ. eigenvalues -- -0.49932 -0.49012 -0.48337 -0.45972 -0.45033 Beta occ. eigenvalues -- -0.44690 -0.42721 -0.42350 -0.40208 -0.36973 Beta occ. eigenvalues -- -0.34058 Beta virt. eigenvalues -- -0.02303 0.02472 0.03346 0.03762 0.04047 Beta virt. eigenvalues -- 0.05276 0.05395 0.05626 0.05778 0.06391 Beta virt. eigenvalues -- 0.07777 0.07880 0.08097 0.08740 0.09898 Beta virt. eigenvalues -- 0.10683 0.10984 0.11423 0.11546 0.12094 Beta virt. eigenvalues -- 0.12467 0.13190 0.13502 0.13858 0.14214 Beta virt. eigenvalues -- 0.14537 0.14879 0.15029 0.15217 0.15794 Beta virt. eigenvalues -- 0.16214 0.16716 0.17168 0.18155 0.19169 Beta virt. eigenvalues -- 0.19270 0.19495 0.20419 0.20978 0.21937 Beta virt. eigenvalues -- 0.22145 0.22349 0.22838 0.23045 0.23682 Beta virt. eigenvalues -- 0.24167 0.24636 0.25137 0.25381 0.25637 Beta virt. eigenvalues -- 0.26172 0.26481 0.27070 0.27378 0.27826 Beta virt. eigenvalues -- 0.28359 0.28987 0.29225 0.29532 0.29887 Beta virt. eigenvalues -- 0.30866 0.31432 0.31840 0.32200 0.32881 Beta virt. eigenvalues -- 0.33454 0.33648 0.34690 0.35188 0.35438 Beta virt. eigenvalues -- 0.36230 0.36409 0.36847 0.37187 0.37649 Beta virt. eigenvalues -- 0.37975 0.38453 0.38883 0.39052 0.39269 Beta virt. eigenvalues -- 0.39862 0.40154 0.40753 0.40833 0.41113 Beta virt. eigenvalues -- 0.41874 0.42082 0.42905 0.43285 0.44007 Beta virt. eigenvalues -- 0.44828 0.45289 0.45785 0.45849 0.46172 Beta virt. eigenvalues -- 0.46295 0.46707 0.47236 0.47819 0.48314 Beta virt. eigenvalues -- 0.48592 0.49500 0.49922 0.50342 0.51050 Beta virt. eigenvalues -- 0.51492 0.52223 0.52722 0.53216 0.53384 Beta virt. eigenvalues -- 0.53948 0.54560 0.54898 0.55512 0.55781 Beta virt. eigenvalues -- 0.56397 0.56897 0.57035 0.57948 0.58250 Beta virt. eigenvalues -- 0.59441 0.60068 0.60314 0.61159 0.61498 Beta virt. eigenvalues -- 0.61936 0.62667 0.62987 0.63212 0.64423 Beta virt. eigenvalues -- 0.65057 0.65317 0.66057 0.66827 0.67485 Beta virt. eigenvalues -- 0.68540 0.68844 0.69041 0.70408 0.70963 Beta virt. eigenvalues -- 0.71878 0.72029 0.73245 0.73685 0.74198 Beta virt. eigenvalues -- 0.74802 0.76302 0.76680 0.77085 0.77316 Beta virt. eigenvalues -- 0.77511 0.78672 0.79813 0.80219 0.80671 Beta virt. eigenvalues -- 0.80984 0.81506 0.82430 0.83119 0.83498 Beta virt. eigenvalues -- 0.84180 0.84611 0.84975 0.85956 0.86217 Beta virt. eigenvalues -- 0.86888 0.87494 0.87677 0.88021 0.88669 Beta virt. eigenvalues -- 0.89611 0.89670 0.90504 0.91340 0.91745 Beta virt. eigenvalues -- 0.92315 0.92456 0.93475 0.93723 0.94547 Beta virt. eigenvalues -- 0.95233 0.95487 0.95919 0.96217 0.96703 Beta virt. eigenvalues -- 0.97984 0.98134 0.98692 0.99743 1.00093 Beta virt. eigenvalues -- 1.00558 1.01398 1.02083 1.02975 1.03221 Beta virt. eigenvalues -- 1.03603 1.04720 1.05492 1.05923 1.07171 Beta virt. eigenvalues -- 1.07511 1.08567 1.08905 1.09347 1.09744 Beta virt. eigenvalues -- 1.11285 1.11708 1.12420 1.12637 1.13090 Beta virt. eigenvalues -- 1.13749 1.14152 1.14892 1.15212 1.15818 Beta virt. eigenvalues -- 1.17168 1.18178 1.18761 1.19576 1.20212 Beta virt. eigenvalues -- 1.20400 1.21259 1.22128 1.22787 1.23305 Beta virt. eigenvalues -- 1.24037 1.25685 1.25932 1.26818 1.27305 Beta virt. eigenvalues -- 1.28273 1.28897 1.29989 1.30367 1.30615 Beta virt. eigenvalues -- 1.32607 1.32889 1.34033 1.34376 1.34938 Beta virt. eigenvalues -- 1.35490 1.35936 1.36260 1.37528 1.38100 Beta virt. eigenvalues -- 1.39531 1.40018 1.40475 1.42630 1.42938 Beta virt. eigenvalues -- 1.43968 1.44619 1.45087 1.46768 1.47090 Beta virt. eigenvalues -- 1.47675 1.47879 1.48175 1.49173 1.50007 Beta virt. eigenvalues -- 1.50588 1.50755 1.52292 1.53170 1.53747 Beta virt. eigenvalues -- 1.54526 1.55039 1.55135 1.55723 1.56481 Beta virt. eigenvalues -- 1.57363 1.57837 1.58377 1.59141 1.59508 Beta virt. eigenvalues -- 1.60352 1.60826 1.61155 1.61875 1.62706 Beta virt. eigenvalues -- 1.63486 1.64069 1.64508 1.65206 1.65921 Beta virt. eigenvalues -- 1.66702 1.67401 1.67796 1.68888 1.69665 Beta virt. eigenvalues -- 1.70358 1.71028 1.71936 1.72895 1.73073 Beta virt. eigenvalues -- 1.73747 1.74661 1.74722 1.75812 1.76709 Beta virt. eigenvalues -- 1.77244 1.77991 1.78554 1.79137 1.79577 Beta virt. eigenvalues -- 1.80484 1.81306 1.81783 1.82868 1.83560 Beta virt. eigenvalues -- 1.85318 1.85878 1.87460 1.88030 1.88501 Beta virt. eigenvalues -- 1.89017 1.89361 1.91310 1.92046 1.92378 Beta virt. eigenvalues -- 1.93241 1.93579 1.94485 1.96236 1.96645 Beta virt. eigenvalues -- 1.97332 1.99491 1.99654 2.00376 2.00873 Beta virt. eigenvalues -- 2.01564 2.02266 2.02767 2.04307 2.04800 Beta virt. eigenvalues -- 2.06058 2.06776 2.07629 2.09580 2.09942 Beta virt. eigenvalues -- 2.11538 2.12248 2.13363 2.14271 2.15299 Beta virt. eigenvalues -- 2.16275 2.16515 2.17512 2.18078 2.18968 Beta virt. eigenvalues -- 2.19283 2.21057 2.22088 2.22655 2.23110 Beta virt. eigenvalues -- 2.24161 2.25209 2.25981 2.27690 2.28278 Beta virt. eigenvalues -- 2.30158 2.30697 2.31786 2.32333 2.32784 Beta virt. eigenvalues -- 2.33508 2.35181 2.36209 2.37311 2.37825 Beta virt. eigenvalues -- 2.38890 2.41707 2.41812 2.44257 2.45162 Beta virt. eigenvalues -- 2.46697 2.47788 2.48906 2.51075 2.52154 Beta virt. eigenvalues -- 2.53002 2.55822 2.56848 2.58735 2.59266 Beta virt. eigenvalues -- 2.61672 2.62724 2.64624 2.65288 2.69159 Beta virt. eigenvalues -- 2.73455 2.74426 2.75090 2.77365 2.78223 Beta virt. eigenvalues -- 2.80733 2.82846 2.83556 2.85218 2.88761 Beta virt. eigenvalues -- 2.89074 2.91320 2.92759 2.94150 2.97660 Beta virt. eigenvalues -- 3.00045 3.00493 3.03138 3.04899 3.07138 Beta virt. eigenvalues -- 3.07370 3.12019 3.13953 3.16342 3.19882 Beta virt. eigenvalues -- 3.20325 3.22742 3.23391 3.26821 3.29572 Beta virt. eigenvalues -- 3.30166 3.30993 3.32217 3.34238 3.34992 Beta virt. eigenvalues -- 3.35141 3.37191 3.37942 3.39653 3.39927 Beta virt. eigenvalues -- 3.42491 3.43788 3.44159 3.47005 3.48186 Beta virt. eigenvalues -- 3.49619 3.50494 3.52046 3.52356 3.53370 Beta virt. eigenvalues -- 3.54357 3.55145 3.55681 3.57391 3.58702 Beta virt. eigenvalues -- 3.59019 3.60476 3.61829 3.63305 3.64034 Beta virt. eigenvalues -- 3.64647 3.65104 3.66694 3.68790 3.69026 Beta virt. eigenvalues -- 3.69571 3.70938 3.72326 3.73452 3.74439 Beta virt. eigenvalues -- 3.75002 3.76282 3.77672 3.77874 3.79223 Beta virt. eigenvalues -- 3.80271 3.80979 3.82066 3.83238 3.85191 Beta virt. eigenvalues -- 3.85371 3.85816 3.87870 3.89661 3.90485 Beta virt. eigenvalues -- 3.91926 3.92886 3.94494 3.95133 3.96295 Beta virt. eigenvalues -- 3.97661 3.99146 4.00047 4.00849 4.02279 Beta virt. eigenvalues -- 4.03223 4.03480 4.03970 4.06206 4.08460 Beta virt. eigenvalues -- 4.09130 4.09579 4.11602 4.12541 4.14045 Beta virt. eigenvalues -- 4.14132 4.15555 4.15747 4.17274 4.19028 Beta virt. eigenvalues -- 4.19521 4.21055 4.22709 4.24595 4.25094 Beta virt. eigenvalues -- 4.27100 4.28081 4.29824 4.32500 4.34376 Beta virt. eigenvalues -- 4.36816 4.37233 4.37901 4.39751 4.40801 Beta virt. eigenvalues -- 4.42790 4.42982 4.44271 4.45556 4.47818 Beta virt. eigenvalues -- 4.48597 4.49985 4.51109 4.52054 4.52763 Beta virt. eigenvalues -- 4.55137 4.56755 4.58010 4.58607 4.60095 Beta virt. eigenvalues -- 4.60515 4.62354 4.65150 4.65353 4.66290 Beta virt. eigenvalues -- 4.67503 4.68662 4.70391 4.72127 4.72843 Beta virt. eigenvalues -- 4.73689 4.74635 4.76544 4.77889 4.79115 Beta virt. eigenvalues -- 4.80623 4.81998 4.85036 4.86836 4.87111 Beta virt. eigenvalues -- 4.88253 4.88919 4.90656 4.91456 4.95813 Beta virt. eigenvalues -- 4.96939 4.99191 5.00155 5.02478 5.03832 Beta virt. eigenvalues -- 5.05200 5.05706 5.08801 5.09490 5.10578 Beta virt. eigenvalues -- 5.12559 5.13727 5.13943 5.15563 5.16369 Beta virt. eigenvalues -- 5.17241 5.19581 5.20699 5.21655 5.23015 Beta virt. eigenvalues -- 5.24905 5.25587 5.26447 5.26993 5.28315 Beta virt. eigenvalues -- 5.30236 5.31881 5.33404 5.34058 5.37092 Beta virt. eigenvalues -- 5.38407 5.40268 5.41926 5.44592 5.45388 Beta virt. eigenvalues -- 5.46641 5.47849 5.50797 5.51216 5.53657 Beta virt. eigenvalues -- 5.56991 5.57548 5.59158 5.61654 5.63605 Beta virt. eigenvalues -- 5.65868 5.67091 5.69694 5.73417 5.78955 Beta virt. eigenvalues -- 5.80714 5.82922 5.83865 5.85658 5.87183 Beta virt. eigenvalues -- 5.91672 5.92294 5.94934 5.95734 5.99465 Beta virt. eigenvalues -- 6.00405 6.03464 6.04604 6.05738 6.09195 Beta virt. eigenvalues -- 6.09624 6.12598 6.16945 6.22001 6.23456 Beta virt. eigenvalues -- 6.24980 6.31359 6.36583 6.41018 6.48654 Beta virt. eigenvalues -- 6.49075 6.50629 6.54958 6.55788 6.61709 Beta virt. eigenvalues -- 6.63208 6.64473 6.65555 6.67790 6.70895 Beta virt. eigenvalues -- 6.72218 6.74652 6.75829 6.79577 6.83348 Beta virt. eigenvalues -- 6.83881 6.84407 6.90595 6.96129 6.99456 Beta virt. eigenvalues -- 7.05205 7.10346 7.15479 7.19292 7.21059 Beta virt. eigenvalues -- 7.25755 7.27672 7.27972 7.36284 7.37999 Beta virt. eigenvalues -- 7.47599 7.56062 7.67436 7.79633 7.94835 Beta virt. eigenvalues -- 7.97923 8.27170 8.39637 13.42008 14.84245 Beta virt. eigenvalues -- 16.85160 17.39216 17.66423 17.83754 17.94425 Beta virt. eigenvalues -- 18.71956 19.49742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.416506 0.496557 0.010040 -0.011671 -0.028865 -0.043513 2 C 0.496557 7.088614 0.482291 0.420394 -0.457539 -0.106697 3 H 0.010040 0.482291 0.357276 0.013770 -0.047001 -0.020521 4 H -0.011671 0.420394 0.013770 0.365291 -0.052251 0.008153 5 C -0.028865 -0.457539 -0.047001 -0.052251 5.872385 -0.578858 6 C -0.043513 -0.106697 -0.020521 0.008153 -0.578858 6.838909 7 H -0.023101 -0.031536 -0.011048 0.002844 -0.062246 0.412892 8 H -0.037699 -0.153152 -0.016363 -0.001893 -0.145220 0.484146 9 C 0.009199 0.024101 0.004779 -0.000365 0.209531 -0.197441 10 H 0.000245 -0.004739 -0.000154 -0.000585 0.006953 -0.017976 11 H 0.001470 0.014988 0.002270 0.000347 -0.001037 -0.227126 12 C -0.000296 -0.013873 -0.000799 -0.000369 -0.043489 0.077132 13 H -0.001359 -0.002589 0.000625 0.000081 0.011250 -0.037825 14 H -0.000279 -0.001135 -0.000302 -0.000123 -0.022688 0.022788 15 C -0.009506 -0.105171 -0.020652 -0.022851 -0.410464 0.039274 16 H -0.002645 -0.045596 -0.010384 -0.002432 0.005781 0.029238 17 H 0.002499 0.020598 0.002189 -0.002007 -0.037497 -0.098891 18 H -0.003281 -0.046617 -0.006214 -0.007395 -0.094553 0.028329 19 O 0.009291 0.043724 0.002710 0.000060 -0.559422 0.121631 20 H 0.010842 -0.005140 -0.003310 -0.007260 0.024708 -0.018608 21 O 0.000082 0.001404 0.000088 0.000081 0.001421 0.011430 22 O -0.000135 -0.000486 -0.000043 0.000007 -0.003773 0.018359 7 8 9 10 11 12 1 H -0.023101 -0.037699 0.009199 0.000245 0.001470 -0.000296 2 C -0.031536 -0.153152 0.024101 -0.004739 0.014988 -0.013873 3 H -0.011048 -0.016363 0.004779 -0.000154 0.002270 -0.000799 4 H 0.002844 -0.001893 -0.000365 -0.000585 0.000347 -0.000369 5 C -0.062246 -0.145220 0.209531 0.006953 -0.001037 -0.043489 6 C 0.412892 0.484146 -0.197441 -0.017976 -0.227126 0.077132 7 H 0.638099 0.050549 -0.180195 0.008201 -0.073462 0.017201 8 H 0.050549 0.643340 -0.136727 0.003010 -0.068771 -0.013417 9 C -0.180195 -0.136727 5.944060 0.380827 0.468424 -0.107653 10 H 0.008201 0.003010 0.380827 0.521538 -0.071479 0.067289 11 H -0.073462 -0.068771 0.468424 -0.071479 0.828723 -0.105444 12 C 0.017201 -0.013417 -0.107653 0.067289 -0.105444 5.901070 13 H 0.005124 0.009329 0.045691 -0.023643 0.001069 0.264500 14 H 0.000850 -0.022761 -0.025667 0.011151 -0.029084 0.309423 15 C -0.015509 0.060168 -0.060640 0.007119 0.009701 -0.007218 16 H 0.001348 0.010240 -0.004326 -0.006469 -0.002271 -0.006260 17 H -0.006632 -0.002097 0.009527 -0.003135 0.003787 0.018172 18 H 0.003596 0.003873 0.000058 0.006031 -0.000488 0.002065 19 O 0.006360 0.001444 -0.056660 -0.004081 -0.001253 -0.007879 20 H -0.000576 -0.002543 -0.000602 -0.000048 0.000448 -0.001130 21 O -0.000386 0.004047 0.008929 0.007810 -0.010909 -0.099527 22 O 0.002978 -0.000884 0.018563 -0.029833 -0.016350 -0.069163 13 14 15 16 17 18 1 H -0.001359 -0.000279 -0.009506 -0.002645 0.002499 -0.003281 2 C -0.002589 -0.001135 -0.105171 -0.045596 0.020598 -0.046617 3 H 0.000625 -0.000302 -0.020652 -0.010384 0.002189 -0.006214 4 H 0.000081 -0.000123 -0.022851 -0.002432 -0.002007 -0.007395 5 C 0.011250 -0.022688 -0.410464 0.005781 -0.037497 -0.094553 6 C -0.037825 0.022788 0.039274 0.029238 -0.098891 0.028329 7 H 0.005124 0.000850 -0.015509 0.001348 -0.006632 0.003596 8 H 0.009329 -0.022761 0.060168 0.010240 -0.002097 0.003873 9 C 0.045691 -0.025667 -0.060640 -0.004326 0.009527 0.000058 10 H -0.023643 0.011151 0.007119 -0.006469 -0.003135 0.006031 11 H 0.001069 -0.029084 0.009701 -0.002271 0.003787 -0.000488 12 C 0.264500 0.309423 -0.007218 -0.006260 0.018172 0.002065 13 H 0.514643 -0.106985 0.004372 -0.002810 0.004317 -0.002631 14 H -0.106985 0.564512 -0.003288 0.000411 -0.001012 0.000767 15 C 0.004372 -0.003288 6.573300 0.373967 0.359323 0.489060 16 H -0.002810 0.000411 0.373967 0.361132 -0.037867 0.014276 17 H 0.004317 -0.001012 0.359323 -0.037867 0.511047 -0.054965 18 H -0.002631 0.000767 0.489060 0.014276 -0.054965 0.446011 19 O 0.013869 0.008798 0.111490 0.003033 -0.001411 0.002747 20 H 0.003522 -0.000593 -0.002196 -0.002089 0.020074 -0.001891 21 O -0.042848 0.066357 0.000719 0.000291 -0.003959 -0.000380 22 O 0.001600 0.006377 -0.002298 0.001182 0.002871 0.000853 19 20 21 22 1 H 0.009291 0.010842 0.000082 -0.000135 2 C 0.043724 -0.005140 0.001404 -0.000486 3 H 0.002710 -0.003310 0.000088 -0.000043 4 H 0.000060 -0.007260 0.000081 0.000007 5 C -0.559422 0.024708 0.001421 -0.003773 6 C 0.121631 -0.018608 0.011430 0.018359 7 H 0.006360 -0.000576 -0.000386 0.002978 8 H 0.001444 -0.002543 0.004047 -0.000884 9 C -0.056660 -0.000602 0.008929 0.018563 10 H -0.004081 -0.000048 0.007810 -0.029833 11 H -0.001253 0.000448 -0.010909 -0.016350 12 C -0.007879 -0.001130 -0.099527 -0.069163 13 H 0.013869 0.003522 -0.042848 0.001600 14 H 0.008798 -0.000593 0.066357 0.006377 15 C 0.111490 -0.002196 0.000719 -0.002298 16 H 0.003033 -0.002089 0.000291 0.001182 17 H -0.001411 0.020074 -0.003959 0.002871 18 H 0.002747 -0.001891 -0.000380 0.000853 19 O 8.953128 0.108029 0.001361 0.001347 20 H 0.108029 0.840443 -0.000329 0.000038 21 O 0.001361 -0.000329 8.560069 -0.275565 22 O 0.001347 0.000038 -0.275565 8.711509 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005526 0.008107 0.003286 -0.002043 -0.009657 -0.001507 2 C 0.008107 0.025056 0.007936 -0.004580 -0.023928 0.000737 3 H 0.003286 0.007936 0.004401 -0.002115 -0.008692 -0.001180 4 H -0.002043 -0.004580 -0.002115 0.001980 0.004513 0.002060 5 C -0.009657 -0.023928 -0.008692 0.004513 0.027949 -0.000764 6 C -0.001507 0.000737 -0.001180 0.002060 -0.000764 0.056042 7 H -0.005066 -0.017479 -0.005477 0.001019 0.026672 0.013771 8 H -0.004774 -0.016853 -0.003527 0.000612 0.024247 0.012976 9 C 0.002538 0.006020 0.001982 -0.000292 -0.020892 0.019921 10 H 0.000464 0.002895 0.000851 -0.000133 -0.003144 -0.002245 11 H 0.000577 0.005662 0.001179 -0.000056 -0.008830 -0.077926 12 C 0.000404 0.002878 0.000435 -0.000129 -0.000200 -0.005259 13 H -0.000256 -0.001705 -0.000324 0.000062 0.002996 0.005159 14 H 0.000216 0.001830 0.000253 -0.000012 -0.004492 -0.010136 15 C 0.000831 0.000459 0.000339 -0.000399 0.000763 -0.009754 16 H -0.000169 -0.001278 -0.000416 0.000128 -0.000474 0.000661 17 H 0.000085 -0.000164 -0.000066 -0.000143 0.001439 0.000429 18 H 0.000252 0.002190 0.000755 0.000057 -0.001362 -0.000406 19 O 0.000353 -0.000581 -0.000241 0.000043 -0.001228 -0.001154 20 H 0.000750 0.002915 0.000603 -0.000474 -0.003642 -0.000868 21 O 0.000000 -0.000067 0.000026 -0.000004 0.001011 -0.008634 22 O -0.000002 -0.000037 -0.000067 0.000014 -0.001453 0.009135 7 8 9 10 11 12 1 H -0.005066 -0.004774 0.002538 0.000464 0.000577 0.000404 2 C -0.017479 -0.016853 0.006020 0.002895 0.005662 0.002878 3 H -0.005477 -0.003527 0.001982 0.000851 0.001179 0.000435 4 H 0.001019 0.000612 -0.000292 -0.000133 -0.000056 -0.000129 5 C 0.026672 0.024247 -0.020892 -0.003144 -0.008830 -0.000200 6 C 0.013771 0.012976 0.019921 -0.002245 -0.077926 -0.005259 7 H 0.047198 0.028323 -0.041695 -0.011093 -0.027451 -0.004639 8 H 0.028323 0.040842 -0.037567 -0.004777 -0.028956 -0.006563 9 C -0.041695 -0.037567 0.093726 0.004074 -0.011962 -0.006697 10 H -0.011093 -0.004777 0.004074 0.005401 0.007936 -0.004155 11 H -0.027451 -0.028956 -0.011962 0.007936 0.115589 0.015499 12 C -0.004639 -0.006563 -0.006697 -0.004155 0.015499 -0.033576 13 H 0.002985 0.004227 -0.001553 0.003007 -0.012633 0.007773 14 H -0.002907 -0.005531 0.000103 0.000420 0.011787 0.014487 15 C -0.001727 -0.001649 0.008662 0.001994 0.002827 0.001954 16 H 0.000807 0.000697 0.000136 -0.000317 -0.000612 0.000016 17 H -0.000499 -0.000915 0.000269 -0.000202 0.001099 -0.000039 18 H -0.000995 -0.000522 -0.000819 0.000099 0.000365 -0.000059 19 O 0.000537 0.000812 0.002155 0.000560 -0.000691 0.002044 20 H -0.000983 -0.001053 0.000088 0.000301 0.000404 0.000902 21 O -0.001513 -0.001021 -0.017002 -0.001005 0.031443 -0.016375 22 O 0.001311 0.000590 0.003347 0.000402 -0.017293 0.020875 13 14 15 16 17 18 1 H -0.000256 0.000216 0.000831 -0.000169 0.000085 0.000252 2 C -0.001705 0.001830 0.000459 -0.001278 -0.000164 0.002190 3 H -0.000324 0.000253 0.000339 -0.000416 -0.000066 0.000755 4 H 0.000062 -0.000012 -0.000399 0.000128 -0.000143 0.000057 5 C 0.002996 -0.004492 0.000763 -0.000474 0.001439 -0.001362 6 C 0.005159 -0.010136 -0.009754 0.000661 0.000429 -0.000406 7 H 0.002985 -0.002907 -0.001727 0.000807 -0.000499 -0.000995 8 H 0.004227 -0.005531 -0.001649 0.000697 -0.000915 -0.000522 9 C -0.001553 0.000103 0.008662 0.000136 0.000269 -0.000819 10 H 0.003007 0.000420 0.001994 -0.000317 -0.000202 0.000099 11 H -0.012633 0.011787 0.002827 -0.000612 0.001099 0.000365 12 C 0.007773 0.014487 0.001954 0.000016 -0.000039 -0.000059 13 H -0.001586 -0.003208 -0.001710 0.000168 -0.000741 -0.000042 14 H -0.003208 0.003750 0.000683 -0.000099 0.000439 0.000046 15 C -0.001710 0.000683 -0.002552 0.000284 -0.000693 0.000905 16 H 0.000168 -0.000099 0.000284 0.000322 0.000292 -0.000225 17 H -0.000741 0.000439 -0.000693 0.000292 -0.002362 0.001845 18 H -0.000042 0.000046 0.000905 -0.000225 0.001845 -0.003155 19 O -0.001289 0.000019 -0.001072 0.000105 -0.000027 0.000654 20 H -0.000529 0.000335 -0.000373 -0.000074 -0.000187 0.000503 21 O 0.006361 -0.006007 -0.000062 0.000002 -0.000060 -0.000014 22 O -0.011720 0.002415 0.000160 0.000033 0.000587 -0.000085 19 20 21 22 1 H 0.000353 0.000750 0.000000 -0.000002 2 C -0.000581 0.002915 -0.000067 -0.000037 3 H -0.000241 0.000603 0.000026 -0.000067 4 H 0.000043 -0.000474 -0.000004 0.000014 5 C -0.001228 -0.003642 0.001011 -0.001453 6 C -0.001154 -0.000868 -0.008634 0.009135 7 H 0.000537 -0.000983 -0.001513 0.001311 8 H 0.000812 -0.001053 -0.001021 0.000590 9 C 0.002155 0.000088 -0.017002 0.003347 10 H 0.000560 0.000301 -0.001005 0.000402 11 H -0.000691 0.000404 0.031443 -0.017293 12 C 0.002044 0.000902 -0.016375 0.020875 13 H -0.001289 -0.000529 0.006361 -0.011720 14 H 0.000019 0.000335 -0.006007 0.002415 15 C -0.001072 -0.000373 -0.000062 0.000160 16 H 0.000105 -0.000074 0.000002 0.000033 17 H -0.000027 -0.000187 -0.000060 0.000587 18 H 0.000654 0.000503 -0.000014 -0.000085 19 O -0.000539 -0.000125 -0.000096 -0.000147 20 H -0.000125 0.001782 -0.000132 0.000074 21 O -0.000096 -0.000132 0.468389 -0.158481 22 O -0.000147 0.000074 -0.158481 0.847220 Mulliken charges and spin densities: 1 2 1 H 0.205621 -0.000081 2 C -1.618400 0.000011 3 H 0.260753 -0.000060 4 H 0.298174 0.000109 5 C 2.412875 0.000832 6 C -0.744826 0.001060 7 H 0.254650 0.001100 8 H 0.331385 -0.000383 9 C -0.353412 0.004542 10 H 0.141968 0.001333 11 H 0.276446 0.007953 12 C -0.180336 -0.010425 13 H 0.340697 -0.004557 14 H 0.222483 0.004391 15 C -1.368701 -0.000130 16 H 0.322251 -0.000014 17 H 0.295069 0.000385 18 H 0.220747 -0.000012 19 O -0.758317 0.000090 20 H 0.038211 0.000216 21 O -0.230185 0.296759 22 O -0.367152 0.696879 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.853852 -0.000021 5 C 2.412875 0.000832 6 C -0.158791 0.001778 9 C 0.065002 0.013828 12 C 0.382844 -0.010591 15 C -0.530634 0.000229 19 O -0.720106 0.000306 21 O -0.230185 0.296759 22 O -0.367152 0.696879 APT charges: 1 1 H -0.005047 2 C -0.008164 3 H -0.003425 4 H -0.026119 5 C 0.489608 6 C 0.079940 7 H -0.027318 8 H -0.025240 9 C 0.033775 10 H -0.004966 11 H -0.025692 12 C 0.383914 13 H 0.013936 14 H -0.008103 15 C -0.024308 16 H -0.000411 17 H 0.001081 18 H -0.019735 19 O -0.630430 20 H 0.231091 21 O -0.303466 22 O -0.120920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.042755 5 C 0.489608 6 C 0.027382 9 C 0.003117 12 C 0.389748 15 C -0.043373 19 O -0.399340 21 O -0.303466 22 O -0.120920 Electronic spatial extent (au): = 1618.4368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0284 Y= -0.3350 Z= -0.2100 Tot= 4.0478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1340 YY= -54.8254 ZZ= -54.5333 XY= -4.9418 XZ= 0.5788 YZ= 2.3389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9697 YY= 3.3388 ZZ= 3.6309 XY= -4.9418 XZ= 0.5788 YZ= 2.3389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2309 YYY= -0.4297 ZZZ= 6.4797 XYY= 1.9642 XXY= -2.6871 XXZ= 9.2394 XZZ= 3.3072 YZZ= 4.6231 YYZ= 5.2976 XYZ= -3.4498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1658.9232 YYYY= -299.2508 ZZZZ= -235.1759 XXXY= -30.9524 XXXZ= -9.9837 YYYX= -0.1280 YYYZ= 1.3603 ZZZX= -9.3636 ZZZY= 10.2298 XXYY= -301.1280 XXZZ= -274.5781 YYZZ= -86.5127 XXYZ= 13.9182 YYXZ= -6.8971 ZZXY= -8.2417 N-N= 4.929735886433D+02 E-N=-2.066155187155D+03 KE= 4.593203971884D+02 Exact polarizability: 101.020 3.618 85.784 -1.700 -1.522 79.824 Approx polarizability: 93.209 2.766 96.211 -1.826 -2.852 91.107 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00519 -0.00185 -0.00173 2 C(13) -0.00006 -0.07083 -0.02528 -0.02363 3 H(1) 0.00001 0.06177 0.02204 0.02061 4 H(1) 0.00001 0.05525 0.01972 0.01843 5 C(13) 0.00000 -0.00150 -0.00054 -0.00050 6 C(13) -0.00060 -0.67927 -0.24238 -0.22658 7 H(1) 0.00034 1.51735 0.54143 0.50613 8 H(1) 0.00014 0.62733 0.22385 0.20926 9 C(13) 0.00698 7.85022 2.80115 2.61855 10 H(1) -0.00003 -0.13091 -0.04671 -0.04367 11 H(1) -0.00023 -1.00670 -0.35922 -0.33580 12 C(13) -0.01082 -12.16252 -4.33989 -4.05698 13 H(1) 0.00327 14.60482 5.21136 4.87164 14 H(1) 0.00035 1.56704 0.55916 0.52271 15 C(13) 0.00002 0.02270 0.00810 0.00757 16 H(1) 0.00000 -0.00065 -0.00023 -0.00022 17 H(1) 0.00001 0.03119 0.01113 0.01040 18 H(1) 0.00000 0.00913 0.00326 0.00305 19 O(17) 0.00049 -0.29583 -0.10556 -0.09868 20 H(1) 0.00000 0.00214 0.00076 0.00071 21 O(17) 0.04161 -25.22416 -9.00061 -8.41387 22 O(17) 0.03931 -23.82948 -8.50295 -7.94866 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000931 -0.000421 -0.000510 2 Atom 0.001162 -0.000599 -0.000562 3 Atom 0.000962 -0.000492 -0.000470 4 Atom 0.000898 -0.000447 -0.000451 5 Atom 0.002635 -0.001353 -0.001282 6 Atom 0.003747 -0.001693 -0.002054 7 Atom 0.001841 -0.001009 -0.000833 8 Atom 0.002004 -0.000419 -0.001585 9 Atom 0.005004 -0.014929 0.009925 10 Atom 0.008182 -0.005309 -0.002873 11 Atom 0.000700 0.000502 -0.001202 12 Atom 0.016019 -0.008094 -0.007925 13 Atom 0.013052 -0.008499 -0.004553 14 Atom 0.004082 -0.001024 -0.003058 15 Atom 0.002486 -0.001136 -0.001350 16 Atom 0.001738 -0.000921 -0.000818 17 Atom 0.003911 -0.001470 -0.002441 18 Atom 0.001450 -0.000587 -0.000863 19 Atom 0.002723 -0.001523 -0.001199 20 Atom 0.001557 -0.000951 -0.000605 21 Atom -0.746129 -0.533395 1.279525 22 Atom -1.388471 -0.923310 2.311781 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000384 -0.000098 -0.000026 2 Atom 0.000192 -0.000035 0.000009 3 Atom 0.000156 0.000239 0.000027 4 Atom 0.000001 -0.000102 0.000002 5 Atom 0.000198 -0.000155 0.000038 6 Atom 0.001894 0.001351 0.000314 7 Atom 0.001180 0.001143 0.000442 8 Atom 0.002111 -0.000087 -0.000067 9 Atom 0.001900 0.020275 -0.003963 10 Atom 0.002963 0.008486 -0.000448 11 Atom 0.005603 0.004498 0.005526 12 Atom 0.007602 -0.004205 -0.003771 13 Atom -0.001127 -0.011365 -0.000579 14 Atom 0.009560 -0.007768 -0.004962 15 Atom -0.000905 0.000430 -0.000084 16 Atom -0.000624 0.000942 -0.000219 17 Atom -0.002357 0.000561 -0.000216 18 Atom -0.000759 0.000030 -0.000010 19 Atom 0.000350 -0.001448 -0.000081 20 Atom -0.000189 -0.000981 0.000083 21 Atom 0.127853 0.292143 0.848917 22 Atom 0.218641 0.595512 1.502698 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.279 -0.099 -0.093 -0.2514 0.9661 0.0584 1 H(1) Bbb -0.0005 -0.276 -0.098 -0.092 0.0783 -0.0398 0.9961 Bcc 0.0010 0.555 0.198 0.185 0.9647 0.2550 -0.0656 Baa -0.0006 -0.084 -0.030 -0.028 -0.1086 0.9733 -0.2024 2 C(13) Bbb -0.0006 -0.075 -0.027 -0.025 -0.0029 0.2033 0.9791 Bcc 0.0012 0.159 0.057 0.053 0.9941 0.1070 -0.0193 Baa -0.0005 -0.272 -0.097 -0.091 -0.0472 -0.6765 0.7349 3 H(1) Bbb -0.0005 -0.270 -0.097 -0.090 -0.1847 0.7290 0.6592 Bcc 0.0010 0.543 0.194 0.181 0.9817 0.1046 0.1594 Baa -0.0005 -0.245 -0.088 -0.082 0.0738 -0.1929 0.9784 4 H(1) Bbb -0.0004 -0.238 -0.085 -0.079 0.0136 0.9812 0.1925 Bcc 0.0009 0.483 0.172 0.161 0.9972 0.0009 -0.0751 Baa -0.0014 -0.186 -0.066 -0.062 -0.0610 0.9012 -0.4290 5 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.0140 0.4305 0.9025 Bcc 0.0027 0.356 0.127 0.119 0.9980 0.0491 -0.0389 Baa -0.0024 -0.325 -0.116 -0.108 -0.3345 0.5371 0.7743 6 C(13) Bbb -0.0022 -0.296 -0.106 -0.099 -0.1159 0.7920 -0.5995 Bcc 0.0046 0.621 0.222 0.207 0.9352 0.2903 0.2027 Baa -0.0014 -0.767 -0.274 -0.256 -0.2919 0.9462 -0.1397 7 H(1) Bbb -0.0013 -0.669 -0.239 -0.223 -0.3557 0.0282 0.9342 Bcc 0.0027 1.437 0.513 0.479 0.8878 0.3224 0.3283 Baa -0.0016 -0.878 -0.313 -0.293 -0.4822 0.8432 0.2376 8 H(1) Bbb -0.0016 -0.845 -0.302 -0.282 0.1381 -0.1947 0.9711 Bcc 0.0032 1.723 0.615 0.575 0.8651 0.5011 -0.0226 Baa -0.0182 -2.436 -0.869 -0.813 -0.4408 0.7881 0.4296 9 C(13) Bbb -0.0098 -1.316 -0.469 -0.439 0.6088 0.6142 -0.5022 Bcc 0.0280 3.751 1.339 1.251 0.6596 -0.0401 0.7505 Baa -0.0086 -4.569 -1.630 -1.524 -0.4580 0.5164 0.7236 10 H(1) Bbb -0.0045 -2.418 -0.863 -0.806 0.1448 0.8464 -0.5124 Bcc 0.0131 6.987 2.493 2.331 0.8771 0.1299 0.4624 Baa -0.0060 -3.184 -1.136 -1.062 0.1119 -0.6997 0.7056 11 H(1) Bbb -0.0045 -2.420 -0.864 -0.807 0.7988 -0.3590 -0.4827 Bcc 0.0105 5.604 2.000 1.869 0.5911 0.6177 0.5188 Baa -0.0121 -1.624 -0.580 -0.542 -0.1269 0.7965 0.5911 12 C(13) Bbb -0.0071 -0.949 -0.339 -0.317 0.3180 -0.5318 0.7849 Bcc 0.0192 2.573 0.918 0.858 0.9396 0.2876 -0.1858 Baa -0.0106 -5.665 -2.021 -1.890 0.4064 0.4356 0.8032 13 H(1) Bbb -0.0080 -4.284 -1.529 -1.429 -0.1689 0.8997 -0.4025 Bcc 0.0186 9.949 3.550 3.319 0.8980 -0.0279 -0.4392 Baa -0.0088 -4.683 -1.671 -1.562 0.6917 -0.5658 0.4487 14 H(1) Bbb -0.0071 -3.791 -1.353 -1.265 0.0064 0.6261 0.7797 Bcc 0.0159 8.474 3.024 2.827 0.7221 0.5365 -0.4367 Baa -0.0014 -0.188 -0.067 -0.063 -0.1682 -0.2724 0.9474 15 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 0.1870 0.9348 0.3020 Bcc 0.0027 0.368 0.131 0.123 0.9679 -0.2279 0.1063 Baa -0.0011 -0.603 -0.215 -0.201 -0.2720 0.1772 0.9458 16 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 0.2509 0.9619 -0.1081 Bcc 0.0022 1.168 0.417 0.389 0.9290 -0.2080 0.3061 Baa -0.0025 -1.329 -0.474 -0.443 -0.0643 0.0624 0.9960 17 H(1) Bbb -0.0024 -1.257 -0.449 -0.419 0.3545 0.9344 -0.0356 Bcc 0.0048 2.586 0.923 0.863 0.9328 -0.3508 0.0822 Baa -0.0009 -0.461 -0.164 -0.154 -0.0155 -0.0080 0.9998 18 H(1) Bbb -0.0008 -0.447 -0.160 -0.149 0.3148 0.9491 0.0125 Bcc 0.0017 0.908 0.324 0.303 0.9490 -0.3149 0.0122 Baa -0.0017 0.122 0.043 0.041 0.3203 -0.2362 0.9174 19 O(17) Bbb -0.0015 0.112 0.040 0.037 0.0046 0.9688 0.2478 Bcc 0.0032 -0.233 -0.083 -0.078 0.9473 0.0751 -0.3114 Baa -0.0010 -0.527 -0.188 -0.176 0.3026 -0.4048 0.8629 20 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.2066 0.9117 0.3552 Bcc 0.0019 1.040 0.371 0.347 0.9304 -0.0708 -0.3596 Baa -0.8704 62.984 22.474 21.009 -0.1370 0.9276 -0.3476 21 O(17) Bbb -0.7868 56.932 20.315 18.990 0.9818 0.0806 -0.1719 Bcc 1.6572 -119.916 -42.789 -40.000 0.1315 0.3649 0.9217 Baa -1.5188 109.896 39.214 36.657 0.3401 0.8563 -0.3888 22 O(17) Bbb -1.4751 106.738 38.087 35.604 0.9294 -0.3690 0.0003 Bcc 2.9939 -216.634 -77.300 -72.261 0.1432 0.3614 0.9213 --------------------------------------------------------------------------------- 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 --- -11.6592 -5.9142 -0.0008 -0.0005 0.0010 3.5652 Low frequencies --- 46.7611 61.1949 118.7212 Diagonal vibrational polarizability: 46.6077577 38.4062877 12.4833587 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 -- 46.7261 61.1126 118.7072 Red. masses -- 4.4059 4.7148 2.9703 Frc consts -- 0.0057 0.0104 0.0247 IR Inten -- 2.4327 1.9321 1.7772 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.17 -0.10 -0.08 0.00 -0.26 -0.02 0.07 0.12 2 6 0.01 0.16 -0.07 -0.01 0.04 -0.15 0.00 0.06 0.10 3 1 0.07 0.22 -0.09 0.08 0.16 -0.18 -0.08 0.07 0.13 4 1 0.06 0.22 -0.09 -0.03 0.01 -0.14 0.09 0.10 0.15 5 6 0.05 0.00 0.01 0.00 -0.03 0.02 0.04 -0.03 -0.01 6 6 -0.02 -0.10 0.06 0.02 -0.01 0.02 -0.05 -0.05 -0.09 7 1 -0.05 -0.12 0.07 0.05 0.00 0.00 -0.07 0.00 -0.09 8 1 -0.08 -0.06 0.11 0.01 -0.01 0.01 -0.08 -0.07 -0.11 9 6 -0.01 -0.19 0.02 0.02 0.00 0.06 -0.03 -0.10 -0.07 10 1 0.02 -0.22 -0.02 0.03 -0.08 -0.06 0.01 -0.23 -0.25 11 1 -0.05 -0.23 0.05 0.06 -0.06 0.20 -0.01 -0.22 0.13 12 6 0.02 -0.14 0.00 -0.04 0.20 0.06 -0.13 0.17 -0.06 13 1 -0.10 -0.21 0.05 -0.01 0.32 -0.12 -0.11 0.31 -0.30 14 1 0.18 -0.18 -0.04 -0.12 0.33 0.22 -0.25 0.34 0.14 15 6 0.24 -0.02 0.03 0.10 0.02 0.15 0.06 -0.03 -0.01 16 1 0.31 0.01 0.02 0.18 0.12 0.14 -0.09 0.00 0.01 17 1 0.26 -0.12 0.10 0.10 -0.03 0.25 0.11 -0.10 -0.15 18 1 0.28 0.05 -0.01 0.10 0.01 0.16 0.18 0.02 0.10 19 8 -0.03 -0.05 0.03 -0.12 -0.16 0.05 0.15 -0.07 -0.04 20 1 0.03 0.02 0.00 -0.11 -0.16 0.06 0.19 -0.09 0.02 21 8 -0.01 0.10 -0.07 -0.02 0.07 0.11 -0.11 0.03 0.04 22 8 -0.23 0.19 0.00 0.05 -0.12 -0.30 0.05 0.02 0.11 4 5 6 A A A Frequencies -- 121.9684 225.8482 253.4892 Red. masses -- 5.2646 1.4372 1.3735 Frc consts -- 0.0461 0.0432 0.0520 IR Inten -- 1.0378 0.8068 1.3591 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.01 0.14 0.04 -0.08 -0.15 0.05 -0.18 -0.43 2 6 0.07 -0.02 0.10 0.02 0.00 0.03 -0.02 0.02 0.00 3 1 -0.03 -0.06 0.13 -0.05 0.21 0.05 -0.17 0.49 0.04 4 1 0.09 -0.03 0.14 0.05 -0.10 0.21 0.04 -0.24 0.42 5 6 0.07 0.03 -0.04 0.02 -0.02 0.02 -0.02 0.01 -0.02 6 6 0.04 0.07 -0.15 0.01 -0.02 0.02 -0.02 0.01 -0.02 7 1 0.08 0.25 -0.21 -0.05 -0.10 0.06 0.04 0.08 -0.06 8 1 -0.05 -0.01 -0.30 0.12 0.00 0.08 -0.11 0.00 -0.07 9 6 0.06 0.03 0.01 -0.03 0.09 -0.07 0.01 -0.07 0.08 10 1 0.14 0.10 0.13 -0.13 0.17 0.01 0.10 -0.12 0.03 11 1 0.08 0.07 -0.05 0.02 0.18 -0.16 -0.01 -0.13 0.16 12 6 -0.06 -0.13 0.10 -0.05 0.01 -0.05 0.03 0.00 0.06 13 1 -0.21 -0.25 0.22 -0.06 -0.02 0.01 0.07 0.04 0.01 14 1 -0.02 -0.24 -0.04 -0.09 -0.03 -0.11 0.07 0.05 0.13 15 6 -0.04 0.05 -0.03 0.07 -0.05 -0.03 -0.07 0.03 -0.01 16 1 -0.20 0.08 0.00 0.53 -0.19 -0.10 0.08 -0.01 -0.04 17 1 -0.01 0.05 -0.17 -0.04 0.09 0.34 -0.12 0.12 0.12 18 1 0.03 0.03 0.10 -0.20 -0.09 -0.40 -0.19 -0.03 -0.12 19 8 0.20 0.01 -0.07 0.01 0.01 0.02 0.03 -0.02 -0.04 20 1 0.12 -0.11 0.02 0.05 0.06 -0.01 0.10 0.02 -0.01 21 8 -0.05 0.06 0.25 -0.04 0.00 0.04 0.03 -0.01 -0.04 22 8 -0.25 -0.08 -0.18 -0.02 -0.02 0.00 0.00 0.02 0.00 7 8 9 A A A Frequencies -- 262.6518 272.8296 286.0320 Red. masses -- 2.7062 1.0670 1.4243 Frc consts -- 0.1100 0.0468 0.0687 IR Inten -- 4.9445 76.0690 14.8849 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.24 0.28 0.01 -0.06 -0.14 -0.07 -0.04 -0.24 2 6 -0.11 0.12 0.06 0.00 -0.01 -0.03 -0.05 0.07 0.02 3 1 -0.13 -0.06 0.06 -0.01 0.10 -0.03 -0.15 0.38 0.05 4 1 0.02 0.35 -0.09 0.00 -0.08 0.07 0.05 -0.04 0.28 5 6 -0.05 -0.06 -0.04 0.00 -0.01 0.00 -0.02 -0.02 0.01 6 6 -0.03 -0.02 -0.03 0.01 -0.02 0.02 0.00 -0.03 0.03 7 1 0.09 0.04 -0.09 -0.02 -0.09 0.05 -0.03 -0.11 0.06 8 1 -0.03 -0.07 -0.11 0.05 0.01 0.08 0.07 0.00 0.10 9 6 -0.03 0.14 0.14 -0.01 0.02 -0.02 0.00 0.03 -0.05 10 1 -0.10 0.24 0.26 -0.04 0.04 0.00 -0.07 0.07 -0.01 11 1 0.07 0.27 0.02 0.01 0.05 -0.05 -0.01 0.08 -0.13 12 6 0.04 0.03 0.12 -0.01 0.00 -0.01 0.02 -0.03 -0.04 13 1 0.15 0.01 0.22 -0.01 -0.02 0.01 -0.04 -0.10 0.03 14 1 0.09 -0.02 0.07 -0.02 -0.02 -0.04 0.04 -0.09 -0.12 15 6 0.04 -0.09 -0.09 0.00 -0.01 0.02 0.00 -0.05 -0.05 16 1 0.06 -0.16 -0.09 -0.20 0.05 0.05 -0.33 -0.04 0.00 17 1 0.05 -0.13 -0.09 0.05 -0.07 -0.14 0.10 -0.17 -0.36 18 1 0.06 -0.03 -0.16 0.11 0.02 0.17 0.23 0.05 0.16 19 8 0.04 -0.14 -0.06 -0.02 -0.01 0.00 -0.03 0.00 0.01 20 1 0.26 0.02 -0.03 0.61 0.63 -0.18 -0.31 -0.29 0.07 21 8 0.03 -0.01 -0.06 0.00 0.00 0.02 0.04 0.04 0.07 22 8 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.05 0.00 -0.01 10 11 12 A A A Frequencies -- 299.4622 356.2169 406.1698 Red. masses -- 2.6313 2.1702 2.5656 Frc consts -- 0.1390 0.1622 0.2494 IR Inten -- 3.7936 5.8875 6.9075 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.18 -0.30 -0.17 0.14 -0.08 -0.09 0.10 -0.08 2 6 0.09 -0.07 -0.07 0.01 0.10 -0.11 0.07 0.10 -0.04 3 1 0.12 0.13 -0.08 0.18 0.08 -0.16 0.21 0.16 -0.08 4 1 0.01 -0.24 0.07 0.01 0.21 -0.26 0.08 0.16 -0.11 5 6 0.05 0.00 0.00 0.03 -0.01 -0.01 0.07 0.01 0.12 6 6 0.04 -0.01 0.05 0.02 -0.09 0.11 0.07 0.09 -0.02 7 1 0.04 -0.07 0.06 -0.02 -0.37 0.19 0.02 0.29 -0.05 8 1 0.08 0.02 0.10 0.11 0.06 0.37 0.05 -0.02 -0.20 9 6 -0.04 0.11 0.08 -0.02 0.00 -0.01 0.08 -0.01 -0.04 10 1 -0.09 0.16 0.14 -0.13 0.03 0.01 0.17 -0.06 -0.08 11 1 0.07 0.20 0.05 0.01 0.05 -0.06 0.03 -0.08 0.04 12 6 -0.06 0.08 0.08 -0.01 0.00 -0.02 0.00 0.02 -0.02 13 1 0.09 0.14 0.07 -0.02 -0.01 -0.01 0.02 0.08 -0.11 14 1 -0.12 0.10 0.11 -0.02 -0.01 -0.03 -0.09 0.08 0.04 15 6 0.08 -0.01 -0.01 -0.15 0.04 0.03 -0.10 -0.07 -0.11 16 1 -0.23 0.05 0.03 -0.14 0.06 0.03 -0.23 -0.42 -0.08 17 1 0.18 -0.15 -0.28 -0.23 0.25 0.07 -0.13 0.13 -0.36 18 1 0.31 0.07 0.22 -0.32 -0.13 0.05 -0.17 -0.05 -0.26 19 8 0.06 0.05 0.00 0.15 -0.03 -0.04 -0.05 -0.08 0.16 20 1 -0.21 -0.22 0.06 0.06 -0.20 0.09 0.07 0.07 0.11 21 8 -0.11 -0.10 -0.14 -0.01 0.00 0.02 -0.02 -0.04 -0.02 22 8 -0.10 -0.02 0.02 -0.01 -0.01 0.00 -0.07 -0.01 0.01 13 14 15 A A A Frequencies -- 438.6497 465.3878 524.5163 Red. masses -- 2.5637 2.6979 3.2201 Frc consts -- 0.2906 0.3443 0.5220 IR Inten -- 8.4955 5.0581 1.2392 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.10 0.27 0.35 -0.09 0.07 0.20 0.08 0.10 2 6 0.01 0.05 0.12 0.06 -0.07 0.02 0.19 0.06 0.04 3 1 -0.30 -0.01 0.22 0.03 -0.21 0.03 0.05 0.05 0.08 4 1 0.21 0.12 0.28 -0.10 -0.22 0.02 0.29 0.09 0.12 5 6 0.03 0.01 -0.11 -0.01 0.15 -0.01 0.13 -0.02 -0.04 6 6 0.14 -0.03 0.03 -0.07 0.09 0.10 0.00 -0.12 -0.05 7 1 0.12 -0.34 0.10 -0.10 -0.13 0.16 0.01 0.01 -0.09 8 1 0.25 0.12 0.29 -0.07 0.23 0.32 -0.10 -0.15 -0.13 9 6 0.12 0.01 -0.04 -0.07 0.00 0.02 -0.06 -0.04 0.06 10 1 0.14 -0.02 -0.08 -0.04 -0.04 -0.02 -0.17 0.09 0.21 11 1 0.15 -0.02 0.04 -0.17 -0.07 0.03 0.11 0.13 -0.05 12 6 0.02 0.04 -0.01 -0.01 -0.03 -0.01 -0.11 -0.07 0.07 13 1 0.08 0.13 -0.11 -0.04 -0.08 0.06 -0.25 -0.22 0.26 14 1 -0.11 0.11 0.06 0.04 -0.07 -0.06 0.15 -0.20 -0.07 15 6 -0.02 0.08 0.00 0.04 0.13 -0.14 -0.04 0.04 -0.01 16 1 -0.02 0.20 0.00 0.02 -0.08 -0.13 -0.15 0.08 0.01 17 1 -0.05 0.14 0.05 0.08 0.10 -0.26 -0.11 0.27 -0.07 18 1 -0.08 -0.02 0.08 0.09 0.26 -0.27 -0.17 -0.15 0.09 19 8 -0.14 -0.07 -0.07 0.00 -0.20 0.00 -0.11 -0.01 0.02 20 1 -0.11 0.01 -0.14 0.20 -0.15 0.18 -0.12 0.11 -0.16 21 8 0.00 -0.07 -0.03 0.00 0.03 0.02 -0.12 0.08 -0.06 22 8 -0.11 -0.02 0.02 0.04 0.01 -0.01 0.16 0.02 -0.03 16 17 18 A A A Frequencies -- 606.6955 733.6075 814.0329 Red. masses -- 2.5632 2.6144 1.6029 Frc consts -- 0.5559 0.8290 0.6258 IR Inten -- 4.4453 1.2799 4.1869 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.01 0.02 0.13 0.07 0.05 -0.01 -0.02 -0.03 2 6 0.12 0.02 0.01 0.16 0.04 0.01 -0.01 0.00 0.00 3 1 0.09 -0.01 0.02 0.10 0.06 0.03 0.04 0.00 -0.01 4 1 0.10 -0.02 0.03 0.27 0.11 0.04 -0.05 -0.02 -0.03 5 6 0.06 0.00 -0.01 0.02 -0.03 -0.03 0.01 -0.02 -0.01 6 6 -0.12 -0.11 -0.03 -0.06 0.16 0.06 -0.05 -0.09 -0.10 7 1 -0.10 0.12 -0.09 -0.08 0.05 0.09 -0.08 -0.25 -0.05 8 1 -0.27 -0.18 -0.17 0.00 0.20 0.13 0.11 -0.03 0.03 9 6 -0.13 0.00 0.01 -0.10 0.06 0.02 -0.03 0.07 -0.03 10 1 -0.42 0.13 0.13 0.14 -0.19 -0.28 0.10 -0.23 -0.41 11 1 -0.05 0.20 -0.23 -0.33 -0.25 0.30 0.04 -0.18 0.43 12 6 0.10 0.05 -0.04 0.01 0.02 -0.02 0.01 0.07 0.04 13 1 0.26 0.24 -0.26 0.08 -0.07 0.17 0.14 -0.12 0.45 14 1 -0.07 0.25 0.18 -0.01 -0.10 -0.17 0.01 -0.21 -0.32 15 6 0.00 0.04 -0.02 -0.03 -0.19 0.08 0.01 0.06 -0.03 16 1 -0.07 0.06 -0.01 -0.02 -0.14 0.08 0.00 0.08 -0.03 17 1 -0.04 0.16 -0.05 -0.04 -0.20 0.12 0.00 0.09 -0.03 18 1 -0.07 -0.06 0.04 -0.05 -0.24 0.12 -0.02 0.03 -0.02 19 8 -0.05 0.00 0.01 -0.03 0.00 -0.13 0.01 0.01 0.08 20 1 -0.06 0.03 -0.07 -0.05 0.00 -0.15 -0.04 0.03 0.00 21 8 0.16 -0.05 0.07 0.03 -0.01 0.02 0.05 -0.02 0.00 22 8 -0.10 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 847.5411 913.7740 936.7403 Red. masses -- 1.8388 2.3863 1.4881 Frc consts -- 0.7782 1.1740 0.7693 IR Inten -- 1.8452 21.9317 0.0058 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.01 0.02 0.29 -0.02 -0.08 0.35 0.04 0.10 2 6 -0.05 -0.04 -0.01 0.06 0.07 0.06 -0.10 0.04 -0.07 3 1 -0.14 0.01 0.01 0.36 -0.01 -0.03 -0.41 -0.25 0.03 4 1 0.07 0.05 0.03 -0.29 -0.15 -0.07 -0.18 -0.18 0.12 5 6 0.04 -0.05 0.00 -0.09 0.09 0.09 0.08 0.07 -0.02 6 6 0.07 -0.01 0.15 -0.02 -0.11 0.00 -0.01 0.00 -0.01 7 1 0.25 0.51 -0.03 0.05 0.03 -0.06 -0.03 0.00 0.00 8 1 -0.14 -0.27 -0.30 -0.15 -0.14 -0.08 -0.06 0.03 0.03 9 6 -0.02 0.02 0.06 0.10 -0.02 -0.01 0.00 0.00 -0.01 10 1 -0.21 -0.12 -0.17 -0.13 -0.01 -0.05 -0.04 0.00 -0.02 11 1 -0.11 -0.08 0.15 0.30 0.09 -0.01 0.04 0.01 0.00 12 6 0.05 0.05 -0.12 0.12 0.08 -0.03 0.02 0.02 0.00 13 1 0.00 -0.10 0.11 0.02 -0.08 0.19 0.01 -0.01 0.05 14 1 0.04 -0.12 -0.33 0.20 -0.08 -0.23 0.03 -0.02 -0.04 15 6 0.03 0.06 -0.05 -0.05 -0.02 0.07 0.07 -0.06 0.08 16 1 -0.03 0.21 -0.04 0.03 -0.30 0.06 -0.20 -0.37 0.13 17 1 -0.02 0.18 -0.01 0.03 -0.21 -0.01 -0.04 0.37 -0.20 18 1 -0.04 -0.08 0.07 0.07 0.23 -0.16 -0.20 -0.28 0.00 19 8 0.00 -0.01 -0.03 -0.04 0.00 -0.12 0.01 0.01 0.00 20 1 0.01 -0.01 -0.03 0.08 -0.05 0.08 -0.03 -0.01 -0.01 21 8 -0.05 0.00 0.02 -0.10 0.01 0.01 -0.01 0.00 0.00 22 8 -0.02 -0.03 0.01 -0.02 -0.04 0.02 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 951.0754 982.4251 1014.9079 Red. masses -- 3.4775 2.0485 1.3833 Frc consts -- 1.8533 1.1649 0.8395 IR Inten -- 24.3055 14.4289 1.4746 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.06 0.10 -0.45 -0.09 -0.10 -0.24 0.03 0.09 2 6 0.03 0.00 -0.07 -0.04 -0.08 0.06 0.01 -0.07 -0.05 3 1 -0.29 -0.04 0.03 0.22 0.15 -0.02 -0.25 0.06 0.03 4 1 0.26 0.08 0.10 -0.02 0.09 -0.12 0.35 0.17 0.06 5 6 -0.03 -0.01 -0.15 0.09 -0.07 0.10 0.02 0.00 0.00 6 6 -0.05 0.06 -0.07 -0.06 0.04 -0.03 0.05 0.00 -0.04 7 1 0.00 -0.23 -0.04 -0.31 -0.08 0.10 0.13 -0.10 -0.05 8 1 -0.11 0.22 0.18 0.13 0.09 0.08 -0.05 0.08 0.06 9 6 -0.02 -0.03 0.03 -0.02 0.00 -0.06 -0.05 -0.02 0.05 10 1 -0.03 0.03 0.10 0.14 0.03 0.01 -0.17 -0.03 0.01 11 1 -0.10 0.04 -0.16 -0.12 -0.03 -0.10 0.00 0.02 0.03 12 6 0.27 0.05 -0.05 0.13 0.01 0.06 -0.01 0.01 -0.04 13 1 0.08 -0.02 -0.03 0.08 0.03 0.00 0.01 -0.02 0.02 14 1 0.46 0.08 0.01 0.25 0.07 0.16 -0.01 -0.02 -0.08 15 6 -0.04 -0.05 -0.04 0.08 0.06 0.01 -0.04 0.06 0.10 16 1 0.09 0.25 -0.07 -0.10 -0.11 0.04 0.04 -0.48 0.09 17 1 -0.01 -0.25 0.18 0.00 0.38 -0.20 0.08 -0.12 -0.18 18 1 0.05 -0.06 0.11 -0.09 -0.06 -0.04 0.09 0.43 -0.32 19 8 0.04 0.00 0.17 -0.03 0.00 -0.09 0.01 0.01 -0.01 20 1 -0.01 0.03 0.08 -0.12 0.04 -0.26 -0.05 0.02 -0.08 21 8 -0.18 0.03 0.03 -0.08 0.02 0.01 0.01 0.00 0.01 22 8 -0.01 -0.06 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1024.0551 1084.7534 1105.8166 Red. masses -- 1.8495 1.6612 2.3829 Frc consts -- 1.1427 1.1517 1.7168 IR Inten -- 8.4522 12.5370 2.1495 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.05 -0.12 0.27 0.08 0.11 -0.02 -0.05 -0.10 2 6 -0.02 0.06 0.07 0.03 0.04 -0.07 -0.05 0.02 0.06 3 1 0.30 -0.02 -0.03 -0.24 -0.12 0.02 0.18 0.00 -0.02 4 1 -0.35 -0.14 -0.09 0.10 -0.04 0.13 -0.27 -0.07 -0.09 5 6 -0.02 -0.01 0.00 -0.05 -0.03 0.04 0.05 0.05 -0.03 6 6 0.09 -0.01 -0.09 0.05 -0.06 0.04 0.18 0.08 -0.03 7 1 0.39 -0.27 -0.15 -0.05 0.13 0.03 0.20 0.04 -0.03 8 1 0.31 0.01 0.00 0.40 -0.30 -0.26 0.06 0.12 0.02 9 6 -0.10 0.04 0.14 -0.08 0.05 -0.09 -0.14 -0.13 -0.10 10 1 0.12 -0.04 0.07 0.16 -0.05 -0.18 -0.62 -0.08 -0.14 11 1 -0.33 -0.10 0.15 -0.36 -0.15 -0.03 -0.12 0.01 -0.29 12 6 0.02 -0.07 -0.12 0.05 -0.06 0.10 0.00 0.08 0.13 13 1 0.03 0.03 -0.28 0.10 0.06 -0.06 0.00 -0.03 0.32 14 1 0.00 0.08 0.06 0.07 0.09 0.29 0.14 -0.03 0.02 15 6 0.02 0.01 0.01 -0.03 0.04 0.01 -0.03 -0.04 -0.01 16 1 -0.04 -0.07 0.02 0.04 -0.03 0.00 0.05 0.07 -0.02 17 1 0.00 0.11 -0.06 0.02 -0.09 -0.01 0.00 -0.15 0.09 18 1 -0.04 -0.02 -0.03 0.05 0.18 -0.08 0.04 -0.01 0.05 19 8 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.01 20 1 -0.07 0.04 -0.11 0.08 -0.04 0.14 -0.03 0.02 -0.06 21 8 -0.02 0.02 0.02 -0.04 0.01 0.00 0.03 -0.01 -0.01 22 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1163.9965 1195.2529 1206.2147 Red. masses -- 1.4882 1.9498 2.1064 Frc consts -- 1.1880 1.6412 1.8057 IR Inten -- 58.2987 13.9917 23.6412 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.01 -0.06 0.17 0.06 0.09 -0.18 -0.02 -0.02 2 6 -0.03 0.06 0.01 -0.04 0.04 -0.06 -0.04 -0.03 0.01 3 1 0.05 -0.11 -0.01 -0.24 -0.15 0.01 -0.08 0.02 0.01 4 1 -0.25 -0.13 -0.02 -0.08 -0.11 0.10 -0.08 -0.01 -0.05 5 6 0.07 -0.08 -0.06 0.11 -0.02 0.16 0.14 0.12 0.03 6 6 -0.05 0.01 0.07 0.02 0.03 -0.06 0.03 -0.04 -0.03 7 1 -0.03 0.11 0.03 -0.42 0.01 0.14 -0.13 0.05 0.02 8 1 -0.20 -0.01 0.01 0.34 0.03 0.02 -0.20 0.05 0.08 9 6 0.05 0.03 -0.03 -0.05 -0.05 0.07 -0.03 0.05 0.01 10 1 0.06 0.01 -0.05 0.10 0.06 0.27 -0.09 -0.08 -0.18 11 1 -0.07 -0.03 -0.03 0.21 0.08 0.11 0.21 0.03 0.24 12 6 0.00 -0.01 0.02 -0.04 0.05 -0.08 0.06 -0.12 0.00 13 1 -0.02 0.01 -0.03 -0.03 -0.03 0.05 0.53 0.09 -0.08 14 1 -0.08 0.01 0.03 0.25 -0.02 -0.13 -0.47 0.02 0.10 15 6 -0.06 0.03 0.02 -0.07 0.00 -0.06 -0.05 -0.04 -0.02 16 1 0.11 -0.07 -0.01 0.15 0.24 -0.09 0.09 0.06 -0.04 17 1 0.03 -0.20 -0.02 -0.02 -0.21 0.16 -0.01 -0.24 0.16 18 1 0.09 0.27 -0.13 0.15 0.13 0.08 0.08 0.00 0.11 19 8 0.04 -0.03 0.04 -0.01 -0.01 -0.04 -0.02 -0.01 -0.02 20 1 -0.34 0.15 -0.67 -0.05 0.01 -0.12 0.05 -0.03 0.09 21 8 -0.01 0.00 0.00 0.04 0.02 0.00 -0.08 -0.04 0.04 22 8 0.01 0.01 0.00 -0.02 -0.04 0.02 0.04 0.09 -0.05 31 32 33 A A A Frequencies -- 1245.0876 1284.2079 1304.8416 Red. masses -- 3.0957 1.9332 1.5499 Frc consts -- 2.8275 1.8784 1.5548 IR Inten -- 0.8338 11.4548 16.0944 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.07 -0.09 0.13 0.03 0.04 -0.01 0.06 0.10 2 6 -0.03 -0.05 0.04 0.02 0.02 -0.02 0.00 0.00 -0.05 3 1 0.02 0.09 0.01 0.02 -0.03 -0.01 -0.15 -0.05 0.00 4 1 -0.09 0.04 -0.13 0.05 -0.01 0.07 0.04 -0.06 0.11 5 6 0.14 0.17 -0.09 -0.09 -0.08 0.04 0.04 0.00 0.16 6 6 0.00 -0.10 0.03 0.02 0.06 -0.01 -0.04 -0.01 -0.05 7 1 0.02 0.13 -0.03 0.04 -0.01 0.00 0.42 -0.25 -0.18 8 1 -0.19 -0.10 -0.02 -0.12 0.12 0.07 -0.31 0.14 0.15 9 6 -0.01 0.10 -0.03 0.00 0.00 -0.02 0.08 0.05 0.01 10 1 0.28 0.01 -0.11 -0.38 -0.09 -0.21 -0.25 -0.07 -0.24 11 1 -0.14 -0.07 0.14 0.42 0.08 0.22 -0.36 -0.09 -0.15 12 6 -0.06 -0.03 0.00 -0.03 -0.10 0.00 0.02 -0.01 0.05 13 1 -0.16 0.04 -0.18 0.58 0.15 -0.06 -0.33 -0.03 -0.12 14 1 0.51 0.10 0.22 -0.07 0.00 0.13 -0.13 -0.02 0.01 15 6 -0.05 -0.04 0.02 0.03 0.01 -0.01 -0.01 -0.02 -0.04 16 1 0.08 -0.11 0.01 -0.07 0.07 0.00 0.04 0.17 -0.05 17 1 0.01 -0.24 0.08 -0.01 0.14 -0.03 -0.05 0.04 0.09 18 1 0.04 0.00 0.07 -0.02 -0.01 -0.05 0.09 0.02 0.07 19 8 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 -0.03 20 1 0.08 -0.03 0.15 -0.07 0.02 -0.13 -0.01 0.01 -0.04 21 8 0.07 0.15 -0.07 0.00 0.15 -0.04 0.01 0.01 -0.02 22 8 -0.05 -0.17 0.08 -0.02 -0.11 0.05 0.00 -0.02 0.01 34 35 36 A A A Frequencies -- 1333.3731 1350.8141 1371.1937 Red. masses -- 1.1754 1.4468 1.3561 Frc consts -- 1.2313 1.5554 1.5022 IR Inten -- 3.7110 15.1650 15.3835 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.01 0.02 -0.05 0.04 0.11 -0.05 0.00 0.05 2 6 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.01 -0.04 0.00 3 1 -0.03 0.02 0.00 -0.07 0.09 0.00 -0.07 0.15 0.02 4 1 0.01 0.00 0.00 0.09 0.02 0.02 0.05 0.07 -0.09 5 6 0.01 0.03 0.01 -0.04 0.09 0.07 -0.04 0.12 -0.01 6 6 -0.03 -0.01 0.01 -0.03 0.00 0.04 -0.04 0.01 0.00 7 1 0.21 -0.10 -0.07 0.49 -0.10 -0.15 -0.14 -0.01 0.04 8 1 0.06 -0.08 -0.06 0.02 -0.06 -0.04 0.55 -0.19 -0.19 9 6 0.02 -0.06 -0.01 -0.05 0.00 -0.07 0.03 -0.01 0.05 10 1 0.29 0.11 0.28 0.20 0.04 0.03 -0.30 -0.08 -0.11 11 1 -0.32 -0.06 -0.31 0.28 0.06 0.12 0.05 0.02 0.00 12 6 -0.02 0.04 0.00 -0.05 0.00 -0.02 0.05 -0.01 0.02 13 1 0.52 0.09 0.25 0.12 0.01 0.07 -0.25 -0.04 -0.11 14 1 -0.32 -0.11 -0.23 0.47 0.09 0.17 -0.33 -0.04 -0.06 15 6 0.00 0.00 -0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.01 16 1 -0.01 -0.03 0.00 -0.09 0.03 0.00 -0.09 -0.09 0.01 17 1 0.00 -0.04 0.04 -0.03 0.02 0.13 0.01 -0.08 0.12 18 1 0.00 -0.03 0.04 0.00 -0.08 0.07 -0.06 -0.12 0.07 19 8 0.00 0.00 0.00 0.03 -0.03 0.01 0.03 -0.03 0.01 20 1 -0.03 0.01 -0.05 -0.19 0.08 -0.39 -0.17 0.07 -0.35 21 8 0.00 0.06 -0.01 -0.01 -0.05 0.03 0.01 0.03 -0.02 22 8 0.00 -0.03 0.01 0.01 0.04 -0.02 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 1409.5739 1413.2113 1419.1800 Red. masses -- 1.3284 1.6364 1.4702 Frc consts -- 1.5551 1.9256 1.7446 IR Inten -- 18.9920 13.2418 8.4064 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 0.02 -0.17 -0.31 0.07 0.00 -0.04 0.01 0.02 2 6 0.08 0.04 0.01 0.10 0.01 -0.01 0.02 -0.01 0.00 3 1 -0.30 -0.23 0.12 -0.32 -0.02 0.12 -0.09 0.08 0.03 4 1 -0.26 -0.22 -0.06 -0.22 -0.19 -0.10 -0.04 0.01 -0.09 5 6 0.01 -0.05 -0.01 -0.11 0.04 0.04 -0.04 0.04 -0.01 6 6 -0.04 0.03 0.01 0.13 -0.06 -0.03 0.02 -0.04 -0.04 7 1 0.08 -0.06 -0.02 -0.29 0.13 0.10 -0.33 0.11 0.07 8 1 0.10 -0.01 -0.03 -0.42 0.10 0.11 0.05 0.01 0.05 9 6 0.03 0.00 0.01 -0.07 0.01 -0.01 0.12 0.03 0.06 10 1 -0.15 -0.03 -0.07 0.30 0.03 0.10 -0.35 -0.03 -0.11 11 1 0.01 0.00 -0.02 -0.06 0.00 0.01 -0.43 -0.15 -0.15 12 6 -0.03 -0.01 -0.01 0.04 0.01 0.01 -0.09 -0.01 -0.04 13 1 0.08 0.00 0.04 -0.15 -0.02 -0.04 0.36 0.06 0.12 14 1 0.14 0.04 0.07 -0.19 -0.03 -0.08 0.43 0.05 0.10 15 6 0.01 0.10 -0.04 0.04 -0.01 -0.01 0.01 -0.04 0.01 16 1 -0.08 -0.40 -0.01 -0.19 0.06 0.02 -0.07 0.15 0.02 17 1 0.12 -0.33 0.18 -0.02 0.07 0.11 -0.05 0.12 -0.01 18 1 -0.16 -0.24 0.21 -0.03 -0.04 -0.06 0.04 0.08 -0.12 19 8 -0.01 0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.01 20 1 0.06 -0.02 0.12 -0.12 0.05 -0.25 -0.06 0.02 -0.11 21 8 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.02 22 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 40 41 42 A A A Frequencies -- 1430.4490 1477.7406 1484.7949 Red. masses -- 1.2695 1.0787 1.0529 Frc consts -- 1.5305 1.3879 1.3676 IR Inten -- 6.2443 3.2076 0.4791 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.01 0.18 -0.01 -0.04 -0.12 -0.11 0.19 0.40 2 6 -0.08 -0.02 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.03 3 1 0.31 0.15 -0.13 0.06 -0.17 -0.02 0.09 0.27 -0.05 4 1 0.23 0.14 0.13 0.11 0.05 0.09 -0.15 -0.26 0.11 5 6 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.06 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 0.00 0.00 7 1 -0.21 0.01 0.08 0.12 0.52 -0.19 -0.02 -0.01 0.01 8 1 -0.26 0.05 0.04 0.25 0.23 0.46 -0.01 0.00 -0.01 9 6 0.00 0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 10 1 0.04 0.00 -0.01 0.08 -0.07 -0.07 0.09 -0.14 -0.16 11 1 -0.15 -0.03 -0.05 0.02 0.08 -0.11 0.04 0.14 -0.18 12 6 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.02 13 1 0.01 -0.01 0.02 -0.03 -0.13 0.18 0.00 -0.09 0.14 14 1 0.04 0.02 0.02 -0.11 0.13 0.14 -0.03 0.10 0.12 15 6 0.02 0.08 -0.05 0.02 0.01 0.00 -0.01 0.02 0.03 16 1 -0.15 -0.38 -0.01 -0.21 0.10 0.04 0.26 0.17 -0.03 17 1 0.08 -0.26 0.27 0.05 -0.13 0.08 0.15 -0.21 -0.41 18 1 -0.12 -0.24 0.24 -0.13 -0.01 -0.19 -0.27 -0.21 -0.04 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.02 -0.09 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1489.8594 1493.8686 1505.2983 Red. masses -- 1.0917 1.0594 1.0776 Frc consts -- 1.4277 1.3929 1.4386 IR Inten -- 1.3649 4.4083 16.7889 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 -0.10 -0.27 0.07 0.02 -0.16 0.16 0.29 2 6 -0.01 0.01 0.01 -0.02 0.02 -0.02 0.01 0.00 -0.03 3 1 0.01 -0.11 0.00 0.28 -0.30 -0.10 0.15 0.12 -0.06 4 1 0.05 0.03 0.03 0.13 -0.18 0.42 -0.10 -0.25 0.18 5 6 0.01 0.00 0.00 0.02 0.03 -0.01 0.00 -0.01 -0.02 6 6 0.01 0.03 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 7 1 -0.07 -0.30 0.11 -0.05 -0.16 0.06 0.03 0.15 -0.05 8 1 -0.14 -0.13 -0.26 -0.02 -0.09 -0.16 0.09 0.06 0.11 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.06 10 1 0.02 -0.03 -0.04 -0.05 0.04 0.04 -0.24 0.31 0.34 11 1 0.00 0.03 -0.04 -0.02 -0.04 0.05 -0.08 -0.32 0.38 12 6 0.01 0.00 -0.07 0.00 0.00 0.02 0.02 0.00 -0.02 13 1 -0.08 -0.33 0.47 0.01 0.12 -0.18 -0.05 -0.10 0.13 14 1 -0.19 0.37 0.40 0.08 -0.13 -0.14 -0.10 0.10 0.11 15 6 0.01 -0.02 0.00 0.03 -0.01 0.02 -0.01 0.00 -0.01 16 1 -0.17 0.04 0.03 -0.32 0.21 0.06 0.04 -0.12 -0.01 17 1 -0.04 0.05 0.15 0.06 -0.19 0.09 -0.06 0.12 0.06 18 1 0.05 0.10 -0.11 -0.19 0.01 -0.34 0.13 0.06 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.00 0.03 21 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1509.4666 1520.8134 3041.1129 Red. masses -- 1.0825 1.0881 1.0365 Frc consts -- 1.4532 1.4827 5.6479 IR Inten -- 2.5265 4.3703 12.9549 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.00 0.12 -0.06 0.14 0.32 0.05 0.40 -0.17 2 6 0.00 -0.03 0.01 0.01 -0.01 -0.02 -0.04 0.00 0.00 3 1 -0.21 0.38 0.06 0.07 0.25 -0.04 0.12 0.01 0.45 4 1 -0.18 0.09 -0.35 -0.18 -0.21 0.04 0.34 -0.39 -0.29 5 6 0.04 -0.04 0.01 0.03 -0.04 -0.04 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 7 1 0.08 -0.06 -0.02 0.02 0.04 -0.01 -0.02 -0.01 -0.05 8 1 -0.04 0.00 -0.01 0.08 0.00 0.01 0.00 -0.04 0.03 9 6 0.00 0.00 -0.03 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.07 0.13 0.14 0.14 -0.20 -0.22 0.00 -0.01 0.00 11 1 -0.01 -0.12 0.16 0.09 0.21 -0.24 -0.01 0.01 0.01 12 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.02 0.01 -0.03 0.03 0.05 -0.06 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.02 0.04 -0.05 -0.05 0.00 0.00 0.00 15 6 0.03 0.01 0.01 0.01 -0.02 -0.02 0.00 -0.02 0.01 16 1 -0.35 0.19 0.06 -0.28 -0.15 0.04 -0.04 -0.01 -0.27 17 1 0.10 -0.27 0.11 -0.15 0.21 0.40 0.21 0.06 0.04 18 1 -0.23 0.00 -0.37 0.27 0.26 -0.03 -0.22 0.22 0.14 19 8 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.05 -0.02 0.10 0.05 -0.02 0.11 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 -- 3044.6404 3050.4350 3062.3046 Red. masses -- 1.0416 1.0576 1.0625 Frc consts -- 5.6886 5.7980 5.8706 IR Inten -- 24.9259 20.7420 14.7889 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.20 -0.08 0.02 0.12 -0.05 0.00 0.01 -0.01 2 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.06 0.00 0.21 0.03 0.00 0.13 0.01 0.00 0.02 4 1 0.16 -0.18 -0.13 0.12 -0.13 -0.10 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 -0.02 -0.06 -0.01 0.00 -0.02 0.01 7 1 -0.09 -0.04 -0.24 0.18 0.09 0.47 0.01 0.00 0.02 8 1 -0.03 -0.28 0.19 0.06 0.57 -0.37 0.03 0.23 -0.15 9 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.06 10 1 0.00 0.01 -0.01 0.01 0.05 -0.03 -0.06 -0.47 0.32 11 1 -0.03 0.05 0.03 0.11 -0.20 -0.12 -0.33 0.59 0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.05 -0.03 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 15 6 -0.01 0.04 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 16 1 0.07 0.02 0.44 0.03 0.01 0.19 0.01 0.00 0.04 17 1 -0.34 -0.11 -0.06 -0.16 -0.05 -0.03 -0.02 0.00 0.00 18 1 0.36 -0.36 -0.23 0.15 -0.15 -0.10 0.03 -0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3094.3363 3099.3910 3109.9548 Red. masses -- 1.1004 1.0664 1.0966 Frc consts -- 6.2076 6.0358 6.2489 IR Inten -- 13.4589 6.3605 17.5948 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.10 0.05 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 3 1 -0.02 0.00 -0.08 0.00 0.00 -0.01 -0.03 0.00 -0.09 4 1 0.04 -0.04 -0.03 0.00 0.00 0.00 0.08 -0.09 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 -0.08 0.00 0.01 -0.02 0.00 -0.01 0.03 7 1 0.28 0.15 0.68 0.07 0.04 0.17 -0.07 -0.04 -0.18 8 1 -0.05 -0.39 0.24 -0.02 -0.14 0.09 0.03 0.20 -0.12 9 6 0.01 -0.04 0.00 0.00 0.02 0.00 0.01 -0.07 0.02 10 1 0.03 0.19 -0.14 -0.02 -0.15 0.10 0.08 0.54 -0.39 11 1 -0.15 0.26 0.17 0.07 -0.12 -0.08 -0.16 0.28 0.18 12 6 0.00 0.01 -0.01 -0.02 -0.02 0.06 -0.01 0.00 0.02 13 1 -0.01 0.02 0.01 0.13 -0.39 -0.21 0.08 -0.22 -0.12 14 1 -0.01 -0.11 0.09 0.06 0.65 -0.49 0.01 0.15 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 16 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.04 0.00 0.23 17 1 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.14 -0.05 -0.03 18 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.19 0.19 0.12 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 -- 3111.9676 3118.0076 3132.6990 Red. masses -- 1.1000 1.1001 1.1029 Frc consts -- 6.2763 6.3012 6.3768 IR Inten -- 9.3503 48.9092 22.1754 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.19 0.09 0.04 0.29 -0.14 0.10 0.68 -0.29 2 6 -0.01 0.04 0.04 0.01 -0.05 -0.04 0.01 -0.06 0.07 3 1 -0.12 0.00 -0.39 0.11 0.00 0.36 -0.17 -0.02 -0.58 4 1 0.27 -0.30 -0.22 -0.31 0.34 0.25 -0.05 0.04 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.02 0.01 0.05 0.03 0.02 0.09 -0.02 -0.01 -0.06 8 1 -0.01 -0.09 0.06 -0.01 -0.05 0.03 0.00 0.05 -0.03 9 6 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.04 -0.27 0.19 -0.01 -0.07 0.05 0.01 0.04 -0.03 11 1 0.08 -0.14 -0.09 0.02 -0.03 -0.02 -0.01 0.01 0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.10 0.06 -0.01 0.03 0.02 0.01 -0.01 -0.01 14 1 0.00 -0.06 0.05 0.00 -0.02 0.02 0.00 0.01 0.00 15 6 0.03 -0.02 -0.05 0.03 -0.02 -0.05 -0.02 0.00 -0.01 16 1 0.08 0.01 0.44 0.08 0.01 0.43 0.01 0.00 0.06 17 1 -0.11 -0.05 -0.03 -0.18 -0.07 -0.04 0.18 0.06 0.03 18 1 -0.27 0.27 0.17 -0.30 0.30 0.18 0.04 -0.04 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -- 3137.9151 3172.2386 3885.7977 Red. masses -- 1.1020 1.1076 1.0662 Frc consts -- 6.3930 6.5667 9.4854 IR Inten -- 20.4719 8.6554 21.2616 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.05 -0.04 0.01 0.09 -0.07 0.00 0.00 0.00 11 1 -0.01 0.02 0.01 -0.04 0.08 0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.09 -0.01 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 -0.25 0.69 0.40 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.04 0.40 -0.32 0.00 0.00 0.00 15 6 -0.08 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 0.01 0.49 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.77 0.27 0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.56 -0.67 -0.48 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 -- 542.334442355.882162395.59560 X 0.99994 -0.00953 0.00529 Y 0.00922 0.99846 0.05465 Z -0.00581 -0.05460 0.99849 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15971 0.03676 0.03616 Rotational constants (GHZ): 3.32773 0.76606 0.75336 Zero-point vibrational energy 501386.2 (Joules/Mol) 119.83418 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.23 87.93 170.79 175.49 324.94 (Kelvin) 364.71 377.90 392.54 411.54 430.86 512.52 584.39 631.12 669.59 754.66 872.90 1055.50 1171.21 1219.42 1314.72 1347.76 1368.38 1413.49 1460.22 1473.39 1560.72 1591.02 1674.73 1719.70 1735.47 1791.40 1847.69 1877.37 1918.42 1943.52 1972.84 2028.06 2033.29 2041.88 2058.09 2126.14 2136.29 2143.57 2149.34 2165.79 2171.78 2188.11 4375.48 4380.55 4388.89 4405.97 4452.05 4459.33 4474.53 4477.42 4486.11 4507.25 4514.75 4564.14 5590.79 Zero-point correction= 0.190968 (Hartree/Particle) Thermal correction to Energy= 0.201899 Thermal correction to Enthalpy= 0.202843 Thermal correction to Gibbs Free Energy= 0.153756 Sum of electronic and zero-point Energies= -461.855331 Sum of electronic and thermal Energies= -461.844400 Sum of electronic and thermal Enthalpies= -461.843456 Sum of electronic and thermal Free Energies= -461.892542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.693 39.557 103.312 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.505 Vibrational 124.916 33.595 31.859 Vibration 1 0.595 1.979 4.951 Vibration 2 0.597 1.973 4.421 Vibration 3 0.609 1.934 3.121 Vibration 4 0.609 1.931 3.069 Vibration 5 0.650 1.802 1.912 Vibration 6 0.665 1.757 1.706 Vibration 7 0.670 1.741 1.644 Vibration 8 0.676 1.723 1.578 Vibration 9 0.684 1.700 1.497 Vibration 10 0.692 1.675 1.420 Vibration 11 0.732 1.562 1.139 Vibration 12 0.771 1.457 0.940 Vibration 13 0.799 1.386 0.831 Vibration 14 0.823 1.327 0.751 Vibration 15 0.879 1.196 0.600 Vibration 16 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.189304D-70 -70.722840 -162.845357 Total V=0 0.130654D+18 17.116122 39.411328 Vib (Bot) 0.250444D-84 -84.601289 -194.801668 Vib (Bot) 1 0.442550D+01 0.645962 1.487383 Vib (Bot) 2 0.337861D+01 0.528738 1.217465 Vib (Bot) 3 0.172204D+01 0.236043 0.543509 Vib (Bot) 4 0.167473D+01 0.223944 0.515649 Vib (Bot) 5 0.873655D+00 -0.058660 -0.135070 Vib (Bot) 6 0.768661D+00 -0.114265 -0.263106 Vib (Bot) 7 0.738534D+00 -0.131629 -0.303088 Vib (Bot) 8 0.707334D+00 -0.150376 -0.346253 Vib (Bot) 9 0.670012D+00 -0.173917 -0.400460 Vib (Bot) 10 0.635253D+00 -0.197053 -0.453732 Vib (Bot) 11 0.515839D+00 -0.287485 -0.661960 Vib (Bot) 12 0.436832D+00 -0.359686 -0.828207 Vib (Bot) 13 0.394522D+00 -0.403929 -0.930081 Vib (Bot) 14 0.363843D+00 -0.439086 -1.011033 Vib (Bot) 15 0.306462D+00 -0.513623 -1.182661 Vib (Bot) 16 0.244423D+00 -0.611857 -1.408853 Vib (V=0) 0.172851D+04 3.237673 7.455017 Vib (V=0) 1 0.495366D+01 0.694926 1.600126 Vib (V=0) 2 0.391541D+01 0.592777 1.364920 Vib (V=0) 3 0.229316D+01 0.360434 0.829930 Vib (V=0) 4 0.224777D+01 0.351752 0.809939 Vib (V=0) 5 0.150661D+01 0.178002 0.409865 Vib (V=0) 6 0.141697D+01 0.151362 0.348523 Vib (V=0) 7 0.139187D+01 0.143599 0.330648 Vib (V=0) 8 0.136621D+01 0.135518 0.312041 Vib (V=0) 9 0.133601D+01 0.125810 0.289689 Vib (V=0) 10 0.130842D+01 0.116748 0.268822 Vib (V=0) 11 0.121839D+01 0.085788 0.197534 Vib (V=0) 12 0.116394D+01 0.065932 0.151814 Vib (V=0) 13 0.113690D+01 0.055724 0.128309 Vib (V=0) 14 0.111837D+01 0.048586 0.111872 Vib (V=0) 15 0.108645D+01 0.036008 0.082912 Vib (V=0) 16 0.105655D+01 0.023888 0.055005 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.626273D+06 5.796764 13.347541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001120 -0.000000456 0.000000562 2 6 0.000000510 -0.000001316 0.000006013 3 1 -0.000004141 -0.000000584 -0.000001667 4 1 0.000000599 0.000000268 -0.000000428 5 6 -0.000005779 -0.000005688 -0.000031879 6 6 -0.000010230 0.000012519 0.000008550 7 1 -0.000004335 -0.000000950 -0.000001548 8 1 0.000003507 -0.000004454 -0.000001097 9 6 0.000003518 0.000001959 -0.000000429 10 1 -0.000001966 0.000002866 -0.000004051 11 1 0.000001632 0.000000206 -0.000002728 12 6 -0.000034556 -0.000022459 0.000026888 13 1 0.000009537 0.000006063 -0.000005416 14 1 -0.000003893 0.000003202 -0.000002461 15 6 0.000005220 -0.000007944 -0.000000017 16 1 -0.000001800 0.000003560 -0.000000449 17 1 0.000002034 0.000000125 0.000000683 18 1 -0.000000680 0.000002969 0.000001184 19 8 0.000007821 -0.000005877 0.000025830 20 1 0.000004160 0.000004255 -0.000000065 21 8 0.000027042 0.000045643 -0.000032487 22 8 0.000000682 -0.000033912 0.000015015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045643 RMS 0.000012531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036494 RMS 0.000006337 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 --- 0.00186 0.00247 0.00260 0.00331 0.00374 Eigenvalues --- 0.00461 0.00561 0.03241 0.03728 0.03812 Eigenvalues --- 0.04029 0.04358 0.04441 0.04471 0.04495 Eigenvalues --- 0.04544 0.04609 0.05757 0.06598 0.07049 Eigenvalues --- 0.07206 0.07829 0.09612 0.10431 0.11712 Eigenvalues --- 0.12152 0.12497 0.12844 0.13769 0.13997 Eigenvalues --- 0.14352 0.14457 0.16425 0.17948 0.18217 Eigenvalues --- 0.19965 0.22937 0.24431 0.26394 0.27628 Eigenvalues --- 0.27904 0.28961 0.30576 0.33025 0.33297 Eigenvalues --- 0.33402 0.33562 0.33714 0.33879 0.34018 Eigenvalues --- 0.34181 0.34296 0.34506 0.34594 0.34999 Eigenvalues --- 0.35227 0.35934 0.37824 0.53849 0.54345 Angle between quadratic step and forces= 77.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057842 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R2 2.06061 0.00000 0.00000 0.00002 0.00002 2.06063 R3 2.06367 0.00000 0.00000 -0.00001 -0.00001 2.06366 R4 2.88598 0.00000 0.00000 0.00000 0.00000 2.88597 R5 2.89512 -0.00002 0.00000 -0.00008 -0.00008 2.89504 R6 2.88448 0.00000 0.00000 -0.00002 -0.00002 2.88446 R7 2.70474 0.00003 0.00000 0.00010 0.00010 2.70483 R8 2.06274 0.00000 0.00000 0.00001 0.00001 2.06275 R9 2.06519 0.00000 0.00000 0.00001 0.00001 2.06520 R10 2.88677 0.00000 0.00000 0.00001 0.00001 2.88678 R11 2.06089 0.00000 0.00000 0.00001 0.00001 2.06091 R12 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 R13 2.86528 0.00001 0.00000 0.00002 0.00002 2.86531 R14 2.05191 0.00000 0.00000 -0.00001 -0.00001 2.05190 R15 2.05808 0.00000 0.00000 -0.00002 -0.00002 2.05806 R16 2.73628 0.00003 0.00000 0.00015 0.00015 2.73643 R17 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R18 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R19 2.06346 0.00000 0.00000 0.00001 0.00001 2.06348 R20 1.81070 0.00000 0.00000 0.00000 0.00000 1.81071 R21 2.46008 -0.00004 0.00000 -0.00009 -0.00009 2.45999 A1 1.89780 0.00000 0.00000 -0.00001 -0.00001 1.89779 A2 1.89016 0.00000 0.00000 0.00001 0.00001 1.89016 A3 1.92574 0.00000 0.00000 -0.00003 -0.00003 1.92570 A4 1.88187 0.00000 0.00000 0.00000 0.00000 1.88188 A5 1.93980 0.00000 0.00000 0.00003 0.00003 1.93983 A6 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A7 1.90688 0.00000 0.00000 0.00005 0.00005 1.90693 A8 1.92609 0.00000 0.00000 0.00005 0.00005 1.92615 A9 1.90439 0.00000 0.00000 -0.00002 -0.00002 1.90437 A10 1.95972 0.00000 0.00000 -0.00002 -0.00002 1.95970 A11 1.84776 0.00000 0.00000 -0.00005 -0.00005 1.84771 A12 1.91688 0.00000 0.00000 -0.00002 -0.00002 1.91686 A13 1.87936 0.00000 0.00000 0.00002 0.00002 1.87938 A14 1.87042 0.00001 0.00000 0.00005 0.00005 1.87047 A15 2.05072 -0.00001 0.00000 -0.00002 -0.00002 2.05070 A16 1.86045 0.00000 0.00000 -0.00002 -0.00002 1.86044 A17 1.88037 0.00000 0.00000 0.00004 0.00004 1.88042 A18 1.91381 0.00000 0.00000 -0.00007 -0.00007 1.91374 A19 1.93323 0.00000 0.00000 0.00004 0.00004 1.93326 A20 1.88734 0.00000 0.00000 -0.00003 -0.00003 1.88731 A21 1.99692 0.00000 0.00000 0.00004 0.00004 1.99696 A22 1.86011 0.00000 0.00000 -0.00003 -0.00003 1.86008 A23 1.89586 0.00000 0.00000 0.00005 0.00005 1.89591 A24 1.88493 0.00000 0.00000 -0.00007 -0.00007 1.88485 A25 1.97205 0.00001 0.00000 0.00008 0.00008 1.97213 A26 1.95258 0.00000 0.00000 0.00004 0.00004 1.95262 A27 1.92171 -0.00001 0.00000 -0.00015 -0.00015 1.92156 A28 1.90776 0.00000 0.00000 0.00008 0.00008 1.90784 A29 1.88057 0.00000 0.00000 -0.00014 -0.00014 1.88043 A30 1.82189 0.00001 0.00000 0.00008 0.00008 1.82196 A31 1.93634 0.00000 0.00000 0.00003 0.00003 1.93637 A32 1.93996 0.00000 0.00000 0.00000 0.00000 1.93996 A33 1.92418 0.00000 0.00000 0.00002 0.00002 1.92420 A34 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A35 1.88108 0.00000 0.00000 -0.00004 -0.00004 1.88104 A36 1.88644 0.00000 0.00000 -0.00001 -0.00001 1.88643 A37 1.89661 0.00000 0.00000 -0.00001 -0.00001 1.89660 A38 1.94606 0.00002 0.00000 0.00005 0.00005 1.94612 D1 0.96812 0.00000 0.00000 0.00007 0.00007 0.96819 D2 3.13094 0.00000 0.00000 0.00012 0.00012 3.13106 D3 -1.04451 0.00000 0.00000 0.00012 0.00012 -1.04439 D4 -1.13857 0.00000 0.00000 0.00009 0.00009 -1.13848 D5 1.02425 0.00000 0.00000 0.00013 0.00013 1.02438 D6 3.13198 0.00000 0.00000 0.00013 0.00013 3.13212 D7 3.05701 0.00000 0.00000 0.00007 0.00007 3.05708 D8 -1.06335 0.00000 0.00000 0.00011 0.00011 -1.06324 D9 1.04438 0.00000 0.00000 0.00011 0.00011 1.04449 D10 0.86548 0.00000 0.00000 0.00019 0.00019 0.86567 D11 -1.13021 0.00000 0.00000 0.00017 0.00017 -1.13004 D12 2.99063 0.00000 0.00000 0.00024 0.00024 2.99088 D13 -1.27740 0.00000 0.00000 0.00010 0.00010 -1.27730 D14 3.01009 0.00000 0.00000 0.00009 0.00009 3.01018 D15 0.84775 0.00000 0.00000 0.00015 0.00015 0.84791 D16 2.91415 0.00000 0.00000 0.00017 0.00017 2.91432 D17 0.91845 0.00000 0.00000 0.00015 0.00015 0.91861 D18 -1.24389 0.00000 0.00000 0.00022 0.00022 -1.24366 D19 -1.13840 0.00000 0.00000 0.00012 0.00012 -1.13828 D20 3.03557 0.00000 0.00000 0.00011 0.00011 3.03567 D21 0.94407 0.00000 0.00000 0.00010 0.00010 0.94418 D22 0.99360 0.00000 0.00000 0.00021 0.00021 0.99381 D23 -1.11562 0.00000 0.00000 0.00019 0.00019 -1.11543 D24 3.07608 0.00000 0.00000 0.00019 0.00019 3.07626 D25 3.04454 0.00000 0.00000 0.00012 0.00012 3.04465 D26 0.93532 0.00000 0.00000 0.00010 0.00010 0.93542 D27 -1.15617 0.00000 0.00000 0.00010 0.00010 -1.15607 D28 -1.08443 0.00000 0.00000 -0.00119 -0.00119 -1.08562 D29 -3.13477 -0.00001 0.00000 -0.00121 -0.00121 -3.13598 D30 1.02893 0.00000 0.00000 -0.00115 -0.00115 1.02778 D31 -1.06266 0.00000 0.00000 -0.00031 -0.00031 -1.06296 D32 -3.09493 0.00000 0.00000 -0.00027 -0.00027 -3.09521 D33 1.08718 0.00000 0.00000 -0.00018 -0.00018 1.08700 D34 1.06197 0.00000 0.00000 -0.00027 -0.00027 1.06170 D35 -0.97031 0.00000 0.00000 -0.00023 -0.00023 -0.97054 D36 -3.07138 0.00000 0.00000 -0.00014 -0.00014 -3.07152 D37 3.08021 0.00000 0.00000 -0.00030 -0.00030 3.07991 D38 1.04793 0.00000 0.00000 -0.00026 -0.00026 1.04767 D39 -1.05314 0.00000 0.00000 -0.00017 -0.00017 -1.05331 D40 -1.17262 -0.00001 0.00000 -0.00130 -0.00130 -1.17392 D41 0.98937 0.00000 0.00000 -0.00109 -0.00109 0.98828 D42 3.00697 0.00000 0.00000 -0.00107 -0.00107 3.00590 D43 0.99724 -0.00001 0.00000 -0.00118 -0.00118 0.99606 D44 -3.12396 0.00000 0.00000 -0.00098 -0.00098 -3.12493 D45 -1.10636 0.00000 0.00000 -0.00095 -0.00095 -1.10731 D46 3.00816 -0.00001 0.00000 -0.00123 -0.00123 3.00692 D47 -1.11304 0.00000 0.00000 -0.00103 -0.00103 -1.11407 D48 0.90456 0.00000 0.00000 -0.00100 -0.00100 0.90356 D49 1.31267 0.00000 0.00000 0.00079 0.00079 1.31345 D50 -0.84514 0.00000 0.00000 0.00087 0.00087 -0.84427 D51 -2.87208 0.00000 0.00000 0.00080 0.00080 -2.87128 Item Value Threshold Converged? 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73,-0.00000006,0.00001038,-0.00004719,0.00000693,0.00000857,-0.0000218 0,-0.00017565,-0.00029096,0.00016862,-0.00017301,0.00007548,-0.0000145 8,-0.00005367,0.00002503,-0.00031443,-0.00013712,0.00001372,-0.0037482 1,-0.00049412,-0.00023491,0.00006029,-0.00094761,0.00080768,0.00028433 ,0.00012265,0.00038221,0.01135168,0.01872172,-0.01208421,-0.00317204,- 0.00042779,0.00079358,0.00405223,0.00120612,0.00063032,-0.00006654,-0. 00000976,0.00005072,0.00006529,0.00000554,0.00003676,0.00002399,-0.000 04873,-0.00012133,-0.00004127,0.00001772,0.00001461,0.00003063,0.00004 621,0.00021025,-0.00003658,-0.00004267,0.00000652,0.04055648,0.1482583 1,-0.06269290,-0.04913923,-0.16595710,0.07229320\\-0.00000112,0.000000 46,-0.00000056,-0.00000051,0.00000132,-0.00000601,0.00000414,0.0000005 8,0.00000167,-0.00000060,-0.00000027,0.00000043,0.00000578,0.00000569, 0.00003188,0.00001023,-0.00001252,-0.00000855,0.00000433,0.00000095,0. 00000155,-0.00000351,0.00000445,0.00000110,-0.00000352,-0.00000196,0.0 0000043,0.00000197,-0.00000287,0.00000405,-0.00000163,-0.00000021,0.00 000273,0.00003456,0.00002246,-0.00002689,-0.00000954,-0.00000606,0.000 00542,0.00000389,-0.00000320,0.00000246,-0.00000522,0.00000794,0.00000 002,0.00000180,-0.00000356,0.00000045,-0.00000203,-0.00000013,-0.00000 068,0.00000068,-0.00000297,-0.00000118,-0.00000782,0.00000588,-0.00002 583,-0.00000416,-0.00000426,0.00000007,-0.00002704,-0.00004564,0.00003 249,-0.00000068,0.00003391,-0.00001502\\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 6 days 18 hours 10 minutes 35.6 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 18:15:08 2018.