Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9427583/Gau-29532.inp" -scrdir="/scratch/9427583/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29544. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Mar-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=42-mha-r13-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; ---- M013 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.15243 0.26283 -2.02571 6 2.45735 -0.16382 -1.06595 1 2.69224 -1.22505 -1.20312 1 3.34787 0.35859 -0.70683 6 1.3016 -0.05137 -0.01483 6 0.04133 -0.75178 -0.58082 1 0.25625 -1.81717 -0.73691 1 -0.18011 -0.32411 -1.56581 6 -1.20955 -0.63716 0.30645 1 -1.04378 -1.16746 1.25388 6 -2.46291 -1.19151 -0.37061 1 -2.32124 -2.24729 -0.63177 1 -2.68799 -0.63353 -1.28453 1 -3.32158 -1.11311 0.30408 6 1.77776 -0.63325 1.33232 1 1.94654 -1.71371 1.25 1 1.03316 -0.4526 2.11308 1 2.71172 -0.15212 1.63853 8 1.11479 1.31576 0.10079 8 -1.40946 0.70064 0.78989 8 -1.61983 1.5921 -0.34143 1 -0.70298 1.93003 -0.43814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0931 estimate D2E/DX2 ! ! R4 R(2,5) 1.5663 estimate D2E/DX2 ! ! R5 R(5,6) 1.5489 estimate D2E/DX2 ! ! R6 R(5,15) 1.5428 estimate D2E/DX2 ! ! R7 R(5,19) 1.3847 estimate D2E/DX2 ! ! R8 R(6,7) 1.098 estimate D2E/DX2 ! ! R9 R(6,8) 1.0964 estimate D2E/DX2 ! ! R10 R(6,9) 1.5379 estimate D2E/DX2 ! ! R11 R(9,10) 1.0983 estimate D2E/DX2 ! ! R12 R(9,11) 1.5286 estimate D2E/DX2 ! ! R13 R(9,20) 1.4364 estimate D2E/DX2 ! ! R14 R(11,12) 1.0968 estimate D2E/DX2 ! ! R15 R(11,13) 1.0942 estimate D2E/DX2 ! ! R16 R(11,14) 1.0948 estimate D2E/DX2 ! ! R17 R(15,16) 1.0967 estimate D2E/DX2 ! ! R18 R(15,17) 1.0939 estimate D2E/DX2 ! ! R19 R(15,18) 1.0943 estimate D2E/DX2 ! ! R20 R(20,21) 1.4556 estimate D2E/DX2 ! ! R21 R(21,22) 0.9819 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.1347 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.2082 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8049 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.2327 estimate D2E/DX2 ! ! A5 A(3,2,5) 108.1659 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2641 estimate D2E/DX2 ! ! A7 A(2,5,6) 108.8259 estimate D2E/DX2 ! ! A8 A(2,5,15) 109.3405 estimate D2E/DX2 ! ! A9 A(2,5,19) 103.0891 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.5561 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.5431 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.9446 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.3568 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.4342 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.6626 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8754 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.2729 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9629 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.8114 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.6035 estimate D2E/DX2 ! ! A21 A(6,9,20) 112.1347 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.3131 estimate D2E/DX2 ! ! A23 A(10,9,20) 100.3904 estimate D2E/DX2 ! ! A24 A(11,9,20) 111.8823 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.405 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7131 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.1301 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.5755 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.4797 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.474 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7043 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.5403 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9946 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7251 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.8338 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.9756 estimate D2E/DX2 ! ! A37 A(9,20,21) 109.2025 estimate D2E/DX2 ! ! A38 A(20,21,22) 98.764 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.7037 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.7444 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.8233 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.8819 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.67 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 178.5911 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.7314 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.7167 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 59.2044 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 62.2029 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -53.9919 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -175.9946 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -59.826 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -176.0208 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 61.9765 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 175.2712 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 59.0765 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -62.9263 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.5139 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.9483 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.8023 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 55.2288 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -65.309 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 175.545 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.0143 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.4479 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -58.6981 estimate D2E/DX2 ! ! D28 D(5,6,9,10) -65.0172 estimate D2E/DX2 ! ! D29 D(5,6,9,11) 172.9255 estimate D2E/DX2 ! ! D30 D(5,6,9,20) 45.6836 estimate D2E/DX2 ! ! D31 D(7,6,9,10) 57.3742 estimate D2E/DX2 ! ! D32 D(7,6,9,11) -64.6832 estimate D2E/DX2 ! ! D33 D(7,6,9,20) 168.0749 estimate D2E/DX2 ! ! D34 D(8,6,9,10) 173.2681 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 51.2107 estimate D2E/DX2 ! ! D36 D(8,6,9,20) -76.0311 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 58.8028 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -61.4642 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 178.5745 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -63.5358 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 176.1971 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 56.2359 estimate D2E/DX2 ! ! D43 D(20,9,11,12) -173.8215 estimate D2E/DX2 ! ! D44 D(20,9,11,13) 65.9114 estimate D2E/DX2 ! ! D45 D(20,9,11,14) -54.0498 estimate D2E/DX2 ! ! D46 D(6,9,20,21) 62.1147 estimate D2E/DX2 ! ! D47 D(10,9,20,21) 178.639 estimate D2E/DX2 ! ! D48 D(11,9,20,21) -65.5124 estimate D2E/DX2 ! ! D49 D(9,20,21,22) -96.6021 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.152429 0.262828 -2.025707 2 6 0 2.457346 -0.163815 -1.065952 3 1 0 2.692236 -1.225053 -1.203116 4 1 0 3.347869 0.358592 -0.706826 5 6 0 1.301600 -0.051374 -0.014833 6 6 0 0.041333 -0.751784 -0.580820 7 1 0 0.256246 -1.817171 -0.736912 8 1 0 -0.180108 -0.324114 -1.565813 9 6 0 -1.209549 -0.637158 0.306446 10 1 0 -1.043778 -1.167457 1.253882 11 6 0 -2.462908 -1.191505 -0.370606 12 1 0 -2.321244 -2.247292 -0.631772 13 1 0 -2.687988 -0.633532 -1.284533 14 1 0 -3.321579 -1.113108 0.304084 15 6 0 1.777761 -0.633246 1.332319 16 1 0 1.946537 -1.713713 1.250000 17 1 0 1.033160 -0.452600 2.113080 18 1 0 2.711723 -0.152117 1.638531 19 8 0 1.114789 1.315756 0.100786 20 8 0 -1.409460 0.700642 0.789887 21 8 0 -1.619832 1.592101 -0.341433 22 1 0 -0.702977 1.930032 -0.438140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093676 0.000000 3 H 1.783771 1.095542 0.000000 4 H 1.782609 1.093120 1.784402 0.000000 5 C 2.205957 1.566283 2.173340 2.198669 0.000000 6 C 2.752065 2.533413 2.763788 3.490271 1.548931 7 H 3.095626 2.772489 2.549901 3.780606 2.175363 8 H 2.448823 2.689186 3.032095 3.694667 2.162264 9 C 4.189488 3.943811 4.224728 4.773709 2.598506 10 H 4.797620 4.318194 4.471908 5.045767 2.890688 11 C 5.114272 5.074303 5.222041 6.023369 3.949430 12 H 5.315779 5.231091 5.148436 6.239800 4.281083 13 H 4.978196 5.171351 5.413256 6.144072 4.227039 14 H 6.106217 6.014493 6.200819 6.904301 4.754237 15 C 3.495664 2.536514 2.759516 2.758096 1.542765 16 H 3.831366 2.833151 2.610102 3.176058 2.186119 17 H 4.346741 3.495418 3.787661 3.737349 2.181984 18 H 3.729830 2.716445 3.037520 2.483184 2.175364 19 O 2.589851 2.313626 3.262547 2.560282 1.384670 20 O 4.561393 4.375341 4.950179 4.998933 2.926252 21 O 4.339781 4.497949 5.222335 5.131580 3.367854 22 H 3.667872 3.842653 4.697576 4.353271 2.850173 6 7 8 9 10 6 C 0.000000 7 H 1.097999 0.000000 8 H 1.096426 1.762584 0.000000 9 C 1.537884 2.151646 2.159421 0.000000 10 H 2.171723 2.464843 3.067219 1.098331 0.000000 11 C 2.551229 2.814149 2.718835 1.528597 2.157190 12 H 2.796589 2.615246 3.025807 2.169942 2.520646 13 H 2.821062 3.220156 2.542503 2.171868 3.071165 14 H 3.496110 3.792125 3.740036 2.164995 2.468491 15 C 2.586375 2.828145 3.511123 3.158552 2.872737 16 H 2.811941 2.610672 3.792414 3.465565 3.039802 17 H 2.886231 3.253937 3.875923 2.885781 2.358583 18 H 3.523649 3.800592 4.319733 4.169663 3.909304 19 O 2.427265 3.354708 2.672730 3.042814 3.486458 20 O 2.468437 3.383057 2.847938 1.436450 1.959288 21 O 2.882806 3.911420 2.691429 2.357472 3.239140 22 H 2.786843 3.879549 2.574143 2.720568 3.545916 11 12 13 14 15 11 C 0.000000 12 H 1.096796 0.000000 13 H 1.094193 1.778994 0.000000 14 H 1.094837 1.778446 1.776270 0.000000 15 C 4.603790 4.823343 5.175986 5.224060 0.000000 16 H 4.726761 4.694649 5.391611 5.385957 1.096663 17 H 4.351686 4.691179 5.042167 4.761564 1.093916 18 H 5.647456 5.905488 6.158973 6.253398 1.094320 19 O 4.394142 5.003826 4.492209 5.061825 2.398919 20 O 2.456973 3.397467 2.778106 2.679905 3.497409 21 O 2.908623 3.913721 2.642695 3.260489 4.392864 22 H 3.584119 4.484007 3.350897 4.082729 3.982334 16 17 18 19 20 16 H 0.000000 17 H 1.780329 0.000000 18 H 1.781866 1.770045 0.000000 19 O 3.345173 2.680126 2.658855 0.000000 20 O 4.159751 3.007856 4.293197 2.687947 0.000000 21 O 5.116645 4.152566 5.071974 2.783896 1.455624 22 H 4.811093 3.898696 4.506449 1.993000 1.875785 21 22 21 O 0.000000 22 H 0.981923 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.152429 0.262828 -2.025707 2 6 0 2.457346 -0.163815 -1.065952 3 1 0 2.692236 -1.225053 -1.203116 4 1 0 3.347869 0.358592 -0.706826 5 6 0 1.301600 -0.051374 -0.014833 6 6 0 0.041333 -0.751784 -0.580820 7 1 0 0.256246 -1.817171 -0.736912 8 1 0 -0.180108 -0.324114 -1.565813 9 6 0 -1.209549 -0.637158 0.306446 10 1 0 -1.043778 -1.167457 1.253882 11 6 0 -2.462908 -1.191505 -0.370606 12 1 0 -2.321244 -2.247292 -0.631772 13 1 0 -2.687988 -0.633532 -1.284533 14 1 0 -3.321579 -1.113108 0.304084 15 6 0 1.777761 -0.633246 1.332319 16 1 0 1.946537 -1.713713 1.250000 17 1 0 1.033160 -0.452600 2.113080 18 1 0 2.711723 -0.152117 1.638531 19 8 0 1.114789 1.315756 0.100786 20 8 0 -1.409460 0.700642 0.789887 21 8 0 -1.619832 1.592101 -0.341433 22 1 0 -0.702977 1.930032 -0.438140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4636749 1.1197944 1.0000117 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4477026417 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4329635564 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.18D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.016323285 A.U. after 23 cycles NFock= 23 Conv=0.71D-08 -V/T= 2.0066 = 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 ********************************************************************** 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 -- -19.30603 -19.30433 -19.29214 -10.36767 -10.34859 Alpha occ. eigenvalues -- -10.30704 -10.29748 -10.29009 -10.27872 -1.20991 Alpha occ. eigenvalues -- -1.14289 -1.00634 -0.90109 -0.85738 -0.80832 Alpha occ. eigenvalues -- -0.79617 -0.69797 -0.65225 -0.60391 -0.58817 Alpha occ. eigenvalues -- -0.57189 -0.55776 -0.55519 -0.52921 -0.50751 Alpha occ. eigenvalues -- -0.49186 -0.48814 -0.48039 -0.46910 -0.46810 Alpha occ. eigenvalues -- -0.46596 -0.44850 -0.42766 -0.40173 -0.38172 Alpha occ. eigenvalues -- -0.36693 -0.35276 Alpha virt. eigenvalues -- 0.02529 0.03369 0.03550 0.04264 0.05161 Alpha virt. eigenvalues -- 0.05210 0.05802 0.05893 0.06312 0.07483 Alpha virt. eigenvalues -- 0.07638 0.07852 0.09137 0.09739 0.10393 Alpha virt. eigenvalues -- 0.10969 0.11237 0.11413 0.11708 0.12655 Alpha virt. eigenvalues -- 0.12676 0.13043 0.13456 0.13995 0.14119 Alpha virt. eigenvalues -- 0.14835 0.14937 0.15240 0.15617 0.15824 Alpha virt. eigenvalues -- 0.16631 0.17012 0.17893 0.18217 0.19156 Alpha virt. eigenvalues -- 0.19623 0.20055 0.20800 0.21238 0.22074 Alpha virt. eigenvalues -- 0.22307 0.22715 0.23280 0.23578 0.24276 Alpha virt. eigenvalues -- 0.24381 0.24530 0.24869 0.25204 0.25555 Alpha virt. eigenvalues -- 0.26762 0.27597 0.27684 0.28161 0.28540 Alpha virt. eigenvalues -- 0.29029 0.29547 0.30059 0.30483 0.31358 Alpha virt. eigenvalues -- 0.31695 0.31965 0.32493 0.33199 0.33421 Alpha virt. eigenvalues -- 0.33960 0.34414 0.35152 0.35269 0.35656 Alpha virt. eigenvalues -- 0.36128 0.36791 0.37327 0.37451 0.38053 Alpha virt. eigenvalues -- 0.38287 0.38595 0.39229 0.39528 0.40036 Alpha virt. eigenvalues -- 0.40049 0.40465 0.41047 0.41427 0.41971 Alpha virt. eigenvalues -- 0.42258 0.43103 0.43292 0.43490 0.43866 Alpha virt. eigenvalues -- 0.44486 0.44763 0.45168 0.45510 0.46364 Alpha virt. eigenvalues -- 0.46621 0.46965 0.47562 0.47849 0.48695 Alpha virt. eigenvalues -- 0.49062 0.49813 0.50079 0.50500 0.50699 Alpha virt. eigenvalues -- 0.50977 0.51689 0.52449 0.52946 0.53266 Alpha virt. eigenvalues -- 0.53447 0.54346 0.54982 0.55549 0.55824 Alpha virt. eigenvalues -- 0.56583 0.57004 0.57138 0.57962 0.58506 Alpha virt. eigenvalues -- 0.59243 0.59473 0.59996 0.61281 0.61814 Alpha virt. eigenvalues -- 0.62062 0.62476 0.63049 0.63681 0.63956 Alpha virt. eigenvalues -- 0.65205 0.65762 0.66001 0.66684 0.67055 Alpha virt. eigenvalues -- 0.67792 0.69344 0.69621 0.69701 0.70924 Alpha virt. eigenvalues -- 0.71471 0.72653 0.73193 0.73994 0.74604 Alpha virt. eigenvalues -- 0.75130 0.75552 0.76066 0.76669 0.77956 Alpha virt. eigenvalues -- 0.78601 0.78788 0.79128 0.80283 0.80365 Alpha virt. eigenvalues -- 0.80784 0.81825 0.82055 0.82929 0.83676 Alpha virt. eigenvalues -- 0.84445 0.85098 0.85451 0.86851 0.87197 Alpha virt. eigenvalues -- 0.87511 0.88492 0.88614 0.88922 0.89725 Alpha virt. eigenvalues -- 0.90399 0.90599 0.91524 0.92030 0.92562 Alpha virt. eigenvalues -- 0.93022 0.93377 0.94184 0.94540 0.95206 Alpha virt. eigenvalues -- 0.96351 0.96765 0.97009 0.97392 0.98206 Alpha virt. eigenvalues -- 0.98907 0.99351 0.99866 1.00723 1.01332 Alpha virt. eigenvalues -- 1.02270 1.02460 1.02811 1.03754 1.04571 Alpha virt. eigenvalues -- 1.05178 1.05593 1.06759 1.07343 1.08055 Alpha virt. eigenvalues -- 1.08240 1.09381 1.09500 1.09903 1.11278 Alpha virt. eigenvalues -- 1.11870 1.11920 1.12326 1.13119 1.13705 Alpha virt. eigenvalues -- 1.14424 1.15362 1.15631 1.16570 1.17319 Alpha virt. eigenvalues -- 1.17631 1.17796 1.18516 1.19203 1.20256 Alpha virt. eigenvalues -- 1.20421 1.21195 1.22416 1.23186 1.23595 Alpha virt. eigenvalues -- 1.24245 1.24856 1.26034 1.27033 1.27906 Alpha virt. eigenvalues -- 1.28624 1.28838 1.29920 1.30407 1.31306 Alpha virt. eigenvalues -- 1.31907 1.32510 1.32912 1.33402 1.34698 Alpha virt. eigenvalues -- 1.35129 1.36056 1.36912 1.37196 1.38202 Alpha virt. eigenvalues -- 1.39099 1.40053 1.40436 1.40938 1.41527 Alpha virt. eigenvalues -- 1.41752 1.42452 1.43683 1.44749 1.45283 Alpha virt. eigenvalues -- 1.45373 1.46778 1.47009 1.47670 1.49082 Alpha virt. eigenvalues -- 1.49714 1.50514 1.51825 1.52491 1.53479 Alpha virt. eigenvalues -- 1.53593 1.54223 1.54720 1.55245 1.55960 Alpha virt. eigenvalues -- 1.56743 1.57384 1.58254 1.58988 1.59502 Alpha virt. eigenvalues -- 1.59590 1.60381 1.61051 1.61769 1.62114 Alpha virt. eigenvalues -- 1.62524 1.63049 1.63633 1.63926 1.64452 Alpha virt. eigenvalues -- 1.65572 1.66163 1.66983 1.67293 1.69166 Alpha virt. eigenvalues -- 1.69857 1.70177 1.71026 1.71238 1.72185 Alpha virt. eigenvalues -- 1.74150 1.74708 1.75220 1.75726 1.77195 Alpha virt. eigenvalues -- 1.77379 1.77688 1.77893 1.78624 1.78827 Alpha virt. eigenvalues -- 1.80271 1.81306 1.81459 1.83400 1.84050 Alpha virt. eigenvalues -- 1.85572 1.86228 1.86738 1.87217 1.87992 Alpha virt. eigenvalues -- 1.88635 1.89365 1.90165 1.91254 1.92255 Alpha virt. eigenvalues -- 1.93296 1.94003 1.94522 1.95152 1.95689 Alpha virt. eigenvalues -- 1.96686 1.97647 1.99326 2.00422 2.01165 Alpha virt. eigenvalues -- 2.01507 2.02048 2.02631 2.04073 2.05343 Alpha virt. eigenvalues -- 2.05993 2.06902 2.07091 2.09228 2.09992 Alpha virt. eigenvalues -- 2.10471 2.10914 2.12922 2.13346 2.14536 Alpha virt. eigenvalues -- 2.15397 2.17425 2.18277 2.19316 2.19826 Alpha virt. eigenvalues -- 2.20071 2.21902 2.23231 2.24093 2.24460 Alpha virt. eigenvalues -- 2.24618 2.26361 2.27565 2.28683 2.29641 Alpha virt. eigenvalues -- 2.30256 2.31458 2.33477 2.34743 2.36031 Alpha virt. eigenvalues -- 2.36539 2.37382 2.38854 2.39524 2.41707 Alpha virt. eigenvalues -- 2.44421 2.45165 2.46071 2.47061 2.48799 Alpha virt. eigenvalues -- 2.51217 2.52143 2.54845 2.55561 2.58585 Alpha virt. eigenvalues -- 2.59212 2.59800 2.61291 2.63329 2.65008 Alpha virt. eigenvalues -- 2.67910 2.68527 2.70828 2.71298 2.74272 Alpha virt. eigenvalues -- 2.75191 2.75401 2.76964 2.79028 2.80620 Alpha virt. eigenvalues -- 2.84795 2.86486 2.88679 2.89997 2.91734 Alpha virt. eigenvalues -- 2.93531 2.94305 2.96430 2.97958 3.00833 Alpha virt. eigenvalues -- 3.01896 3.04189 3.06146 3.06254 3.07217 Alpha virt. eigenvalues -- 3.10196 3.14090 3.17059 3.18043 3.19159 Alpha virt. eigenvalues -- 3.21801 3.23465 3.24702 3.27663 3.27946 Alpha virt. eigenvalues -- 3.28671 3.30055 3.32252 3.33147 3.34134 Alpha virt. eigenvalues -- 3.35813 3.38156 3.39434 3.39736 3.41376 Alpha virt. eigenvalues -- 3.42628 3.44062 3.45182 3.46127 3.47973 Alpha virt. eigenvalues -- 3.48286 3.48951 3.50305 3.51080 3.52728 Alpha virt. eigenvalues -- 3.53227 3.54262 3.54770 3.56047 3.56861 Alpha virt. eigenvalues -- 3.57650 3.59159 3.59904 3.60345 3.62464 Alpha virt. eigenvalues -- 3.63312 3.65867 3.66256 3.67198 3.67999 Alpha virt. eigenvalues -- 3.69145 3.69737 3.69880 3.73318 3.73442 Alpha virt. eigenvalues -- 3.74494 3.74862 3.76328 3.77272 3.77456 Alpha virt. eigenvalues -- 3.78726 3.80508 3.81013 3.83125 3.83724 Alpha virt. eigenvalues -- 3.85450 3.86739 3.87832 3.89544 3.89948 Alpha virt. eigenvalues -- 3.90885 3.92390 3.92959 3.95778 3.96240 Alpha virt. eigenvalues -- 3.97668 3.98161 3.99395 4.00372 4.01194 Alpha virt. eigenvalues -- 4.01946 4.02590 4.03628 4.04726 4.05296 Alpha virt. eigenvalues -- 4.06498 4.07290 4.09659 4.10241 4.11868 Alpha virt. eigenvalues -- 4.12649 4.13561 4.15075 4.16192 4.17744 Alpha virt. eigenvalues -- 4.18494 4.18701 4.21852 4.22140 4.23197 Alpha virt. eigenvalues -- 4.24595 4.26067 4.27392 4.27570 4.31822 Alpha virt. eigenvalues -- 4.32845 4.35599 4.36992 4.38292 4.39666 Alpha virt. eigenvalues -- 4.40028 4.42049 4.43085 4.44266 4.45566 Alpha virt. eigenvalues -- 4.45938 4.46948 4.49358 4.51823 4.52579 Alpha virt. eigenvalues -- 4.52974 4.53627 4.54482 4.55734 4.58222 Alpha virt. eigenvalues -- 4.58788 4.60226 4.61317 4.61960 4.63189 Alpha virt. eigenvalues -- 4.63594 4.66183 4.67341 4.68000 4.70650 Alpha virt. eigenvalues -- 4.70869 4.73162 4.74434 4.76666 4.78246 Alpha virt. eigenvalues -- 4.79162 4.80091 4.82711 4.83906 4.85766 Alpha virt. eigenvalues -- 4.87703 4.89194 4.90364 4.92348 4.94842 Alpha virt. eigenvalues -- 4.95433 4.96070 4.96997 4.98757 5.01071 Alpha virt. eigenvalues -- 5.03450 5.04519 5.05394 5.06156 5.07232 Alpha virt. eigenvalues -- 5.07878 5.09268 5.11491 5.13205 5.14876 Alpha virt. eigenvalues -- 5.15196 5.15967 5.17407 5.18537 5.19811 Alpha virt. eigenvalues -- 5.20884 5.21834 5.23157 5.24649 5.26148 Alpha virt. eigenvalues -- 5.27053 5.27807 5.29552 5.30874 5.32114 Alpha virt. eigenvalues -- 5.34692 5.36320 5.36524 5.38905 5.41699 Alpha virt. eigenvalues -- 5.42896 5.44571 5.45533 5.50237 5.52175 Alpha virt. eigenvalues -- 5.54096 5.55144 5.55468 5.57485 5.58779 Alpha virt. eigenvalues -- 5.62584 5.63453 5.64921 5.67098 5.76014 Alpha virt. eigenvalues -- 5.81395 5.81957 5.82806 5.84183 5.86333 Alpha virt. eigenvalues -- 5.86762 5.90995 5.91197 5.94087 5.95616 Alpha virt. eigenvalues -- 5.96717 6.01150 6.03455 6.06855 6.08146 Alpha virt. eigenvalues -- 6.11057 6.19058 6.30532 6.36508 6.38823 Alpha virt. eigenvalues -- 6.42849 6.48360 6.52709 6.53004 6.55151 Alpha virt. eigenvalues -- 6.55753 6.58144 6.60154 6.61363 6.64159 Alpha virt. eigenvalues -- 6.66038 6.68353 6.72255 6.73739 6.77711 Alpha virt. eigenvalues -- 6.79069 6.79472 6.81622 6.86107 6.87132 Alpha virt. eigenvalues -- 6.94071 6.95986 7.01172 7.01824 7.06278 Alpha virt. eigenvalues -- 7.09514 7.11357 7.13624 7.16278 7.20608 Alpha virt. eigenvalues -- 7.22853 7.29294 7.44383 7.48362 7.52698 Alpha virt. eigenvalues -- 7.54646 7.59314 7.66957 7.69559 7.80730 Alpha virt. eigenvalues -- 8.19877 8.37588 15.18661 15.36158 15.45900 Alpha virt. eigenvalues -- 17.12586 17.33742 17.59983 17.68740 18.37665 Alpha virt. eigenvalues -- 19.30601 Beta occ. eigenvalues -- -19.30534 -19.29222 -19.28465 -10.36811 -10.34860 Beta occ. eigenvalues -- -10.30504 -10.29725 -10.28965 -10.27865 -1.20881 Beta occ. eigenvalues -- -1.09168 -1.00572 -0.89007 -0.85307 -0.80363 Beta occ. eigenvalues -- -0.79504 -0.69649 -0.64267 -0.59864 -0.58637 Beta occ. eigenvalues -- -0.56006 -0.55214 -0.54358 -0.52064 -0.49671 Beta occ. eigenvalues -- -0.48976 -0.48492 -0.47686 -0.46625 -0.45916 Beta occ. eigenvalues -- -0.45209 -0.44109 -0.41653 -0.37464 -0.35672 Beta occ. eigenvalues -- -0.35419 Beta virt. eigenvalues -- -0.07126 0.02584 0.03442 0.03574 0.04286 Beta virt. eigenvalues -- 0.05201 0.05233 0.05806 0.05936 0.06320 Beta virt. eigenvalues -- 0.07505 0.07669 0.07880 0.09161 0.09795 Beta virt. eigenvalues -- 0.10460 0.11015 0.11281 0.11439 0.11733 Beta virt. eigenvalues -- 0.12698 0.12727 0.13116 0.13509 0.14056 Beta virt. eigenvalues -- 0.14216 0.14854 0.14982 0.15259 0.15637 Beta virt. eigenvalues -- 0.15880 0.16682 0.17056 0.17926 0.18307 Beta virt. eigenvalues -- 0.19193 0.19651 0.20086 0.20851 0.21276 Beta virt. eigenvalues -- 0.22151 0.22372 0.22743 0.23529 0.23654 Beta virt. eigenvalues -- 0.24279 0.24447 0.24572 0.24932 0.25286 Beta virt. eigenvalues -- 0.25724 0.26886 0.27708 0.27723 0.28214 Beta virt. eigenvalues -- 0.28672 0.29102 0.29641 0.30187 0.30550 Beta virt. eigenvalues -- 0.31426 0.31715 0.32184 0.32713 0.33271 Beta virt. eigenvalues -- 0.33437 0.34005 0.34472 0.35232 0.35294 Beta virt. eigenvalues -- 0.35709 0.36276 0.36833 0.37365 0.37563 Beta virt. eigenvalues -- 0.38119 0.38357 0.38695 0.39276 0.39657 Beta virt. eigenvalues -- 0.40090 0.40183 0.40548 0.41170 0.41481 Beta virt. eigenvalues -- 0.41996 0.42308 0.43154 0.43382 0.43586 Beta virt. eigenvalues -- 0.43892 0.44592 0.44838 0.45205 0.45522 Beta virt. eigenvalues -- 0.46413 0.46663 0.47014 0.47609 0.47991 Beta virt. eigenvalues -- 0.48744 0.49078 0.49860 0.50138 0.50554 Beta virt. eigenvalues -- 0.50751 0.51105 0.51729 0.52484 0.53048 Beta virt. eigenvalues -- 0.53314 0.53504 0.54406 0.55017 0.55619 Beta virt. eigenvalues -- 0.55834 0.56623 0.57083 0.57183 0.58015 Beta virt. eigenvalues -- 0.58673 0.59306 0.59514 0.60089 0.61313 Beta virt. eigenvalues -- 0.61871 0.62098 0.62615 0.63140 0.63760 Beta virt. eigenvalues -- 0.63997 0.65411 0.65847 0.66094 0.66902 Beta virt. eigenvalues -- 0.67124 0.67908 0.69377 0.69788 0.69913 Beta virt. eigenvalues -- 0.71154 0.71549 0.72729 0.73372 0.74044 Beta virt. eigenvalues -- 0.74662 0.75219 0.75652 0.76182 0.76731 Beta virt. eigenvalues -- 0.78007 0.78640 0.78855 0.79226 0.80331 Beta virt. eigenvalues -- 0.80418 0.80809 0.81874 0.82078 0.82979 Beta virt. eigenvalues -- 0.83745 0.84480 0.85113 0.85497 0.86909 Beta virt. eigenvalues -- 0.87235 0.87521 0.88527 0.88670 0.88953 Beta virt. eigenvalues -- 0.89755 0.90486 0.90607 0.91543 0.92057 Beta virt. eigenvalues -- 0.92659 0.93071 0.93468 0.94197 0.94601 Beta virt. eigenvalues -- 0.95290 0.96481 0.96861 0.97150 0.97421 Beta virt. eigenvalues -- 0.98253 0.98927 0.99451 0.99950 1.00788 Beta virt. eigenvalues -- 1.01358 1.02392 1.02559 1.02893 1.03780 Beta virt. eigenvalues -- 1.04623 1.05216 1.05652 1.06778 1.07467 Beta virt. eigenvalues -- 1.08121 1.08272 1.09423 1.09549 1.09981 Beta virt. eigenvalues -- 1.11326 1.11902 1.12119 1.12377 1.13159 Beta virt. eigenvalues -- 1.13762 1.14437 1.15442 1.15695 1.16654 Beta virt. eigenvalues -- 1.17322 1.17729 1.17844 1.18575 1.19276 Beta virt. eigenvalues -- 1.20299 1.20458 1.21199 1.22601 1.23210 Beta virt. eigenvalues -- 1.23699 1.24317 1.24914 1.26229 1.27091 Beta virt. eigenvalues -- 1.27989 1.28646 1.28874 1.29960 1.30474 Beta virt. eigenvalues -- 1.31403 1.32101 1.32534 1.32992 1.33496 Beta virt. eigenvalues -- 1.34807 1.35260 1.36092 1.37044 1.37253 Beta virt. eigenvalues -- 1.38243 1.39293 1.40162 1.40573 1.41100 Beta virt. eigenvalues -- 1.41614 1.42012 1.42493 1.43778 1.44811 Beta virt. eigenvalues -- 1.45374 1.45506 1.46905 1.47221 1.47760 Beta virt. eigenvalues -- 1.49156 1.49862 1.50784 1.51880 1.52697 Beta virt. eigenvalues -- 1.53517 1.53705 1.54320 1.54876 1.55315 Beta virt. eigenvalues -- 1.56017 1.56848 1.57420 1.58334 1.59025 Beta virt. eigenvalues -- 1.59584 1.59652 1.60437 1.61093 1.61807 Beta virt. eigenvalues -- 1.62182 1.62611 1.63149 1.63692 1.63989 Beta virt. eigenvalues -- 1.64554 1.65746 1.66212 1.67009 1.67393 Beta virt. eigenvalues -- 1.69239 1.69917 1.70209 1.71116 1.71324 Beta virt. eigenvalues -- 1.72276 1.74234 1.74857 1.75273 1.75784 Beta virt. eigenvalues -- 1.77256 1.77412 1.77733 1.78002 1.78749 Beta virt. eigenvalues -- 1.78941 1.80394 1.81362 1.81543 1.83545 Beta virt. eigenvalues -- 1.84153 1.85625 1.86279 1.86788 1.87326 Beta virt. eigenvalues -- 1.88085 1.88696 1.89496 1.90241 1.91368 Beta virt. eigenvalues -- 1.92331 1.93373 1.94211 1.94631 1.95331 Beta virt. eigenvalues -- 1.95856 1.96774 1.97873 1.99502 2.00564 Beta virt. eigenvalues -- 2.01357 2.01573 2.02149 2.02705 2.04158 Beta virt. eigenvalues -- 2.05506 2.06073 2.06970 2.07251 2.09403 Beta virt. eigenvalues -- 2.10101 2.10581 2.11147 2.13110 2.13638 Beta virt. eigenvalues -- 2.14682 2.15621 2.17529 2.18528 2.19369 Beta virt. eigenvalues -- 2.20020 2.20337 2.21934 2.23324 2.24297 Beta virt. eigenvalues -- 2.24641 2.25008 2.26513 2.27806 2.28864 Beta virt. eigenvalues -- 2.29772 2.30532 2.31544 2.33628 2.34911 Beta virt. eigenvalues -- 2.36116 2.36697 2.37576 2.39176 2.39645 Beta virt. eigenvalues -- 2.41893 2.44639 2.45307 2.46456 2.47323 Beta virt. eigenvalues -- 2.49109 2.51304 2.52626 2.55202 2.56152 Beta virt. eigenvalues -- 2.58839 2.59632 2.60256 2.61761 2.63641 Beta virt. eigenvalues -- 2.66005 2.68117 2.69195 2.71339 2.71720 Beta virt. eigenvalues -- 2.74485 2.75365 2.75899 2.77436 2.79135 Beta virt. eigenvalues -- 2.81011 2.85392 2.86699 2.89115 2.90352 Beta virt. eigenvalues -- 2.92080 2.94128 2.94726 2.96672 2.98528 Beta virt. eigenvalues -- 3.01331 3.02152 3.04573 3.06434 3.06643 Beta virt. eigenvalues -- 3.07685 3.10473 3.14350 3.17296 3.18285 Beta virt. eigenvalues -- 3.19270 3.21891 3.23675 3.24823 3.27841 Beta virt. eigenvalues -- 3.28032 3.28853 3.30199 3.32400 3.33323 Beta virt. eigenvalues -- 3.34388 3.36048 3.38290 3.39530 3.39803 Beta virt. eigenvalues -- 3.41500 3.42726 3.44220 3.45274 3.46219 Beta virt. eigenvalues -- 3.48122 3.48375 3.49056 3.50393 3.51212 Beta virt. eigenvalues -- 3.52825 3.53322 3.54368 3.54874 3.56172 Beta virt. eigenvalues -- 3.56945 3.57740 3.59336 3.59981 3.60455 Beta virt. eigenvalues -- 3.62597 3.63396 3.65979 3.66463 3.67330 Beta virt. eigenvalues -- 3.68141 3.69252 3.69866 3.70072 3.73384 Beta virt. eigenvalues -- 3.73527 3.74612 3.74971 3.76514 3.77426 Beta virt. eigenvalues -- 3.77638 3.78895 3.80629 3.81059 3.83272 Beta virt. eigenvalues -- 3.83851 3.85562 3.86857 3.88017 3.89676 Beta virt. eigenvalues -- 3.90035 3.90973 3.92571 3.93093 3.95871 Beta virt. eigenvalues -- 3.96392 3.97820 3.98243 3.99554 4.00503 Beta virt. eigenvalues -- 4.01400 4.02085 4.02672 4.03698 4.04853 Beta virt. eigenvalues -- 4.05401 4.06635 4.07396 4.09752 4.10305 Beta virt. eigenvalues -- 4.11948 4.12878 4.13661 4.15165 4.16293 Beta virt. eigenvalues -- 4.18032 4.18607 4.18749 4.21919 4.22315 Beta virt. eigenvalues -- 4.23283 4.24834 4.26354 4.27680 4.27758 Beta virt. eigenvalues -- 4.32100 4.32970 4.35737 4.37201 4.38576 Beta virt. eigenvalues -- 4.39874 4.40190 4.42276 4.43231 4.44426 Beta virt. eigenvalues -- 4.45918 4.46064 4.47024 4.49514 4.51957 Beta virt. eigenvalues -- 4.52667 4.53108 4.53789 4.54579 4.55848 Beta virt. eigenvalues -- 4.58322 4.58975 4.60298 4.61430 4.61990 Beta virt. eigenvalues -- 4.63329 4.63784 4.66276 4.67454 4.68140 Beta virt. eigenvalues -- 4.70743 4.70927 4.73292 4.74536 4.76718 Beta virt. eigenvalues -- 4.78455 4.79242 4.80176 4.82772 4.84084 Beta virt. eigenvalues -- 4.85878 4.87896 4.89429 4.90417 4.92529 Beta virt. eigenvalues -- 4.95207 4.95558 4.96635 4.97640 4.99418 Beta virt. eigenvalues -- 5.01520 5.03551 5.04813 5.05475 5.06402 Beta virt. eigenvalues -- 5.07371 5.07942 5.09377 5.11542 5.13317 Beta virt. eigenvalues -- 5.15101 5.15340 5.16118 5.17659 5.18642 Beta virt. eigenvalues -- 5.19928 5.20976 5.21979 5.23322 5.24759 Beta virt. eigenvalues -- 5.26598 5.27211 5.28465 5.29766 5.31006 Beta virt. eigenvalues -- 5.32268 5.34776 5.36491 5.36808 5.39167 Beta virt. eigenvalues -- 5.41832 5.42988 5.44821 5.45700 5.50668 Beta virt. eigenvalues -- 5.52376 5.54309 5.55292 5.55585 5.57556 Beta virt. eigenvalues -- 5.58836 5.62695 5.63502 5.64970 5.67150 Beta virt. eigenvalues -- 5.76124 5.81520 5.82071 5.82966 5.84248 Beta virt. eigenvalues -- 5.86420 5.86803 5.91186 5.91260 5.94163 Beta virt. eigenvalues -- 5.95774 5.96907 6.01212 6.03835 6.07110 Beta virt. eigenvalues -- 6.09107 6.12367 6.19417 6.30725 6.37153 Beta virt. eigenvalues -- 6.39558 6.43435 6.50358 6.52749 6.54497 Beta virt. eigenvalues -- 6.55618 6.56513 6.58860 6.61151 6.62692 Beta virt. eigenvalues -- 6.65145 6.67059 6.69254 6.72933 6.75121 Beta virt. eigenvalues -- 6.78657 6.81360 6.82200 6.83160 6.87090 Beta virt. eigenvalues -- 6.89398 6.94616 6.96461 7.01402 7.02124 Beta virt. eigenvalues -- 7.06672 7.09925 7.12404 7.19629 7.19846 Beta virt. eigenvalues -- 7.22814 7.25407 7.30464 7.44596 7.48539 Beta virt. eigenvalues -- 7.56353 7.59761 7.61732 7.67192 7.69709 Beta virt. eigenvalues -- 7.80815 8.19919 8.37636 15.19182 15.37764 Beta virt. eigenvalues -- 15.46916 17.12678 17.33873 17.60095 17.68828 Beta virt. eigenvalues -- 18.37733 19.30681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389659 0.494280 0.006378 -0.008346 -0.097496 -0.014168 2 C 0.494280 6.745228 0.429954 0.407706 -0.535584 0.039485 3 H 0.006378 0.429954 0.357295 -0.004194 -0.031487 -0.010728 4 H -0.008346 0.407706 -0.004194 0.407259 -0.031112 0.000788 5 C -0.097496 -0.535584 -0.031487 -0.031112 6.456603 -0.357577 6 C -0.014168 0.039485 -0.010728 0.000788 -0.357577 6.516763 7 H 0.002619 0.025373 0.003144 -0.005443 -0.019476 0.111236 8 H -0.029757 -0.137217 -0.010072 -0.003607 -0.182401 0.495654 9 C 0.006689 -0.026316 -0.000208 -0.004213 0.049317 -0.106753 10 H 0.000748 0.001224 0.000627 -0.000893 0.037404 -0.150431 11 C -0.002404 -0.011502 -0.000292 0.000965 -0.030388 0.162450 12 H -0.000273 -0.001941 -0.000191 0.000042 0.003092 -0.008460 13 H 0.000080 0.000166 0.000111 0.000055 0.006437 -0.018324 14 H -0.000006 0.001522 0.000175 0.000052 -0.007161 0.004571 15 C -0.002599 -0.090435 -0.017533 -0.020465 -0.344627 -0.132230 16 H -0.002860 -0.029363 -0.003603 0.001176 0.025691 0.016456 17 H 0.001255 0.011901 0.000279 -0.001241 -0.110891 -0.042930 18 H -0.001676 -0.040640 -0.003549 -0.014046 -0.072958 0.006125 19 O 0.027875 0.076282 -0.003731 0.004726 -0.824313 0.160108 20 O 0.000988 0.009948 -0.000046 0.001510 -0.008789 0.005082 21 O 0.000034 0.002362 0.000615 -0.000665 0.032861 -0.077206 22 H -0.001425 0.001571 0.000649 -0.000729 -0.033226 0.029919 7 8 9 10 11 12 1 H 0.002619 -0.029757 0.006689 0.000748 -0.002404 -0.000273 2 C 0.025373 -0.137217 -0.026316 0.001224 -0.011502 -0.001941 3 H 0.003144 -0.010072 -0.000208 0.000627 -0.000292 -0.000191 4 H -0.005443 -0.003607 -0.004213 -0.000893 0.000965 0.000042 5 C -0.019476 -0.182401 0.049317 0.037404 -0.030388 0.003092 6 C 0.111236 0.495654 -0.106753 -0.150431 0.162450 -0.008460 7 H 0.520091 -0.057909 -0.046505 0.049955 -0.055024 -0.009153 8 H -0.057909 0.649164 -0.036080 -0.007222 -0.016400 -0.000057 9 C -0.046505 -0.036080 6.018164 0.261358 -0.401519 -0.005154 10 H 0.049955 -0.007222 0.261358 0.603902 -0.117519 -0.010283 11 C -0.055024 -0.016400 -0.401519 -0.117519 6.499823 0.404363 12 H -0.009153 -0.000057 -0.005154 -0.010283 0.404363 0.378783 13 H 0.001187 -0.015391 -0.040566 0.010420 0.412242 -0.005592 14 H -0.004986 0.002320 -0.006127 -0.010749 0.407092 -0.015996 15 C -0.016199 0.053858 0.005565 -0.013803 -0.015841 0.003290 16 H -0.013463 0.010060 -0.006269 -0.004839 0.002027 0.000472 17 H 0.004718 -0.001640 0.009405 -0.039589 -0.002774 0.000774 18 H 0.000825 0.005214 0.010811 0.007442 -0.001605 -0.000068 19 O -0.001741 0.016472 -0.004351 0.001787 0.005524 -0.000143 20 O -0.000829 -0.011416 -0.241439 0.029173 0.003053 -0.008938 21 O 0.013385 -0.024419 -0.044452 0.005410 0.012285 0.002564 22 H 0.004790 0.006900 0.013367 0.002390 -0.001609 -0.001454 13 14 15 16 17 18 1 H 0.000080 -0.000006 -0.002599 -0.002860 0.001255 -0.001676 2 C 0.000166 0.001522 -0.090435 -0.029363 0.011901 -0.040640 3 H 0.000111 0.000175 -0.017533 -0.003603 0.000279 -0.003549 4 H 0.000055 0.000052 -0.020465 0.001176 -0.001241 -0.014046 5 C 0.006437 -0.007161 -0.344627 0.025691 -0.110891 -0.072958 6 C -0.018324 0.004571 -0.132230 0.016456 -0.042930 0.006125 7 H 0.001187 -0.004986 -0.016199 -0.013463 0.004718 0.000825 8 H -0.015391 0.002320 0.053858 0.010060 -0.001640 0.005214 9 C -0.040566 -0.006127 0.005565 -0.006269 0.009405 0.010811 10 H 0.010420 -0.010749 -0.013803 -0.004839 -0.039589 0.007442 11 C 0.412242 0.407092 -0.015841 0.002027 -0.002774 -0.001605 12 H -0.005592 -0.015996 0.003290 0.000472 0.000774 -0.000068 13 H 0.373882 -0.007583 -0.004088 -0.000616 -0.000900 -0.000075 14 H -0.007583 0.396481 -0.001402 0.000012 -0.000268 -0.000163 15 C -0.004088 -0.001402 6.534525 0.352988 0.451469 0.481632 16 H -0.000616 0.000012 0.352988 0.386938 -0.024776 -0.003355 17 H -0.000900 -0.000268 0.451469 -0.024776 0.415345 -0.006581 18 H -0.000075 -0.000163 0.481632 -0.003355 -0.006581 0.398120 19 O -0.000840 0.001172 0.108063 -0.009427 0.033297 0.002927 20 O 0.013713 -0.017517 0.029698 0.002409 0.013321 -0.001681 21 O 0.011672 0.002675 -0.004212 -0.000655 -0.001387 0.000489 22 H -0.000856 0.000575 -0.011791 -0.000172 -0.001192 -0.000526 19 20 21 22 1 H 0.027875 0.000988 0.000034 -0.001425 2 C 0.076282 0.009948 0.002362 0.001571 3 H -0.003731 -0.000046 0.000615 0.000649 4 H 0.004726 0.001510 -0.000665 -0.000729 5 C -0.824313 -0.008789 0.032861 -0.033226 6 C 0.160108 0.005082 -0.077206 0.029919 7 H -0.001741 -0.000829 0.013385 0.004790 8 H 0.016472 -0.011416 -0.024419 0.006900 9 C -0.004351 -0.241439 -0.044452 0.013367 10 H 0.001787 0.029173 0.005410 0.002390 11 C 0.005524 0.003053 0.012285 -0.001609 12 H -0.000143 -0.008938 0.002564 -0.001454 13 H -0.000840 0.013713 0.011672 -0.000856 14 H 0.001172 -0.017517 0.002675 0.000575 15 C 0.108063 0.029698 -0.004212 -0.011791 16 H -0.009427 0.002409 -0.000655 -0.000172 17 H 0.033297 0.013321 -0.001387 -0.001192 18 H 0.002927 -0.001681 0.000489 -0.000526 19 O 9.299165 -0.009834 -0.005654 0.029182 20 O -0.009834 8.827696 -0.158828 0.020728 21 O -0.005654 -0.158828 8.513901 0.174447 22 H 0.029182 0.020728 0.174447 0.517139 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005729 0.019467 -0.005024 0.003379 -0.027299 0.007219 2 C 0.019467 0.149538 -0.011192 0.012215 -0.071027 0.018413 3 H -0.005024 -0.011192 0.011231 -0.001475 0.024900 -0.011148 4 H 0.003379 0.012215 -0.001475 -0.002650 -0.009735 0.003366 5 C -0.027299 -0.071027 0.024900 -0.009735 0.157012 0.001057 6 C 0.007219 0.018413 -0.011148 0.003366 0.001057 0.003670 7 H 0.000036 0.001337 0.000410 0.000028 -0.000853 -0.000978 8 H -0.002649 -0.005453 -0.000393 -0.000577 -0.006203 -0.001931 9 C -0.001936 -0.006804 0.002978 -0.001043 -0.000542 -0.015301 10 H -0.000140 -0.000468 0.000117 -0.000049 -0.002394 0.003911 11 C -0.000074 -0.000472 0.000111 -0.000030 -0.001515 -0.000575 12 H -0.000002 -0.000007 0.000022 -0.000002 0.000448 -0.000304 13 H -0.000043 -0.000104 0.000060 -0.000012 -0.000069 -0.000053 14 H 0.000012 -0.000007 -0.000013 0.000001 0.000548 -0.000401 15 C -0.002751 0.000337 0.009082 -0.004034 0.002926 -0.001718 16 H 0.000834 0.002477 -0.003596 0.000882 0.011508 0.006057 17 H -0.000390 0.000264 0.001713 -0.000691 -0.010696 -0.005736 18 H -0.000954 -0.005352 0.001144 -0.001345 -0.011052 -0.001425 19 O 0.011325 0.027892 -0.010496 0.003700 -0.214499 0.019918 20 O 0.000237 0.001209 -0.000291 0.000134 0.005673 0.005887 21 O -0.000099 -0.000212 0.000074 -0.000035 -0.001336 0.000434 22 H -0.000058 -0.000457 0.000109 -0.000037 0.003685 -0.004908 7 8 9 10 11 12 1 H 0.000036 -0.002649 -0.001936 -0.000140 -0.000074 -0.000002 2 C 0.001337 -0.005453 -0.006804 -0.000468 -0.000472 -0.000007 3 H 0.000410 -0.000393 0.002978 0.000117 0.000111 0.000022 4 H 0.000028 -0.000577 -0.001043 -0.000049 -0.000030 -0.000002 5 C -0.000853 -0.006203 -0.000542 -0.002394 -0.001515 0.000448 6 C -0.000978 -0.001931 -0.015301 0.003911 -0.000575 -0.000304 7 H 0.001064 -0.001940 0.002599 -0.001184 0.000326 -0.000086 8 H -0.001940 0.016522 -0.003729 0.001720 -0.001195 0.000067 9 C 0.002599 -0.003729 0.017555 -0.000745 -0.000344 0.000394 10 H -0.001184 0.001720 -0.000745 0.001186 -0.001424 0.000018 11 C 0.000326 -0.001195 -0.000344 -0.001424 0.008530 -0.000781 12 H -0.000086 0.000067 0.000394 0.000018 -0.000781 0.001099 13 H 0.000042 -0.000396 -0.000927 -0.000406 0.001301 -0.000426 14 H 0.000110 -0.000210 0.001440 0.000901 -0.001166 -0.000605 15 C -0.000826 0.000696 0.006498 -0.001367 0.001237 0.000004 16 H -0.000750 0.000352 -0.002841 0.000013 -0.000170 -0.000030 17 H 0.000125 -0.000202 0.003983 -0.000691 0.000347 0.000009 18 H 0.000082 0.000483 0.001378 0.000169 0.000098 0.000011 19 O -0.001051 0.005272 0.008530 0.002082 0.001003 -0.000093 20 O 0.000080 0.000231 -0.010471 -0.000704 0.000252 -0.000153 21 O -0.000128 0.000236 -0.000201 0.000088 0.000127 -0.000028 22 H 0.000061 -0.000256 0.002013 0.000303 -0.000215 -0.000011 13 14 15 16 17 18 1 H -0.000043 0.000012 -0.002751 0.000834 -0.000390 -0.000954 2 C -0.000104 -0.000007 0.000337 0.002477 0.000264 -0.005352 3 H 0.000060 -0.000013 0.009082 -0.003596 0.001713 0.001144 4 H -0.000012 0.000001 -0.004034 0.000882 -0.000691 -0.001345 5 C -0.000069 0.000548 0.002926 0.011508 -0.010696 -0.011052 6 C -0.000053 -0.000401 -0.001718 0.006057 -0.005736 -0.001425 7 H 0.000042 0.000110 -0.000826 -0.000750 0.000125 0.000082 8 H -0.000396 -0.000210 0.000696 0.000352 -0.000202 0.000483 9 C -0.000927 0.001440 0.006498 -0.002841 0.003983 0.001378 10 H -0.000406 0.000901 -0.001367 0.000013 -0.000691 0.000169 11 C 0.001301 -0.001166 0.001237 -0.000170 0.000347 0.000098 12 H -0.000426 -0.000605 0.000004 -0.000030 0.000009 0.000011 13 H 0.000991 0.000164 0.000063 -0.000034 0.000030 0.000008 14 H 0.000164 -0.000748 -0.000017 -0.000007 0.000000 0.000005 15 C 0.000063 -0.000017 0.020833 -0.013757 0.009483 0.007440 16 H -0.000034 -0.000007 -0.013757 0.009501 -0.007770 -0.002065 17 H 0.000030 0.000000 0.009483 -0.007770 0.011353 0.001828 18 H 0.000008 0.000005 0.007440 -0.002065 0.001828 0.005185 19 O 0.000070 -0.000136 -0.003289 -0.001620 0.002755 0.005004 20 O 0.000321 0.000016 -0.002403 0.000575 -0.001301 -0.000296 21 O 0.000001 -0.000096 0.000054 -0.000034 -0.000037 0.000049 22 H -0.000003 0.000004 0.000869 -0.000089 0.000208 0.000029 19 20 21 22 1 H 0.011325 0.000237 -0.000099 -0.000058 2 C 0.027892 0.001209 -0.000212 -0.000457 3 H -0.010496 -0.000291 0.000074 0.000109 4 H 0.003700 0.000134 -0.000035 -0.000037 5 C -0.214499 0.005673 -0.001336 0.003685 6 C 0.019918 0.005887 0.000434 -0.004908 7 H -0.001051 0.000080 -0.000128 0.000061 8 H 0.005272 0.000231 0.000236 -0.000256 9 C 0.008530 -0.010471 -0.000201 0.002013 10 H 0.002082 -0.000704 0.000088 0.000303 11 C 0.001003 0.000252 0.000127 -0.000215 12 H -0.000093 -0.000153 -0.000028 -0.000011 13 H 0.000070 0.000321 0.000001 -0.000003 14 H -0.000136 0.000016 -0.000096 0.000004 15 C -0.003289 -0.002403 0.000054 0.000869 16 H -0.001620 0.000575 -0.000034 -0.000089 17 H 0.002755 -0.001301 -0.000037 0.000208 18 H 0.005004 -0.000296 0.000049 0.000029 19 O 1.079251 -0.014874 0.001541 -0.002618 20 O -0.014874 0.033863 0.000922 -0.000789 21 O 0.001541 0.000922 -0.003576 -0.000399 22 H -0.002618 -0.000789 -0.000399 0.001251 Mulliken charges and spin densities: 1 2 1 H 0.230404 0.006821 2 C -1.374006 0.131593 3 H 0.286407 0.008323 4 H 0.270675 0.001990 5 C 2.076081 -0.149463 6 C -0.629830 0.025455 7 H 0.493405 -0.001494 8 H 0.293949 0.000443 9 C 0.595275 0.002484 10 H 0.343489 0.000937 11 C -1.252946 0.005371 12 H 0.274323 -0.000457 13 H 0.264866 0.000578 14 H 0.255310 -0.000208 15 C -1.345861 0.029361 16 H 0.301169 -0.000564 17 H 0.292404 0.004583 18 H 0.233337 0.000424 19 O -0.906546 0.919667 20 O -0.498002 0.018118 21 O -0.455222 -0.002655 22 H 0.251321 -0.001307 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.586521 0.148727 5 C 2.076081 -0.149463 6 C 0.157523 0.024405 9 C 0.938764 0.003420 11 C -0.458447 0.005284 15 C -0.518951 0.033804 19 O -0.906546 0.919667 20 O -0.498002 0.018118 21 O -0.203900 -0.003963 Electronic spatial extent (au): = 1345.7573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3172 Y= -3.2303 Z= -1.0239 Tot= 4.1052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6313 YY= -57.4081 ZZ= -55.3845 XY= 2.3907 XZ= -0.4608 YZ= -2.0704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1566 YY= -0.9335 ZZ= 1.0901 XY= 2.3907 XZ= -0.4608 YZ= -2.0704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3510 YYY= 8.4684 ZZZ= 0.7239 XYY= 0.4144 XXY= -6.8671 XXZ= -0.7170 XZZ= 0.2439 YZZ= 4.0460 YYZ= -2.4306 XYZ= 0.9251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.2038 YYYY= -375.5892 ZZZZ= -281.9031 XXXY= 12.3106 XXXZ= -6.8399 YYYX= -9.7991 YYYZ= -3.7943 ZZZX= -2.7969 ZZZY= -5.3994 XXYY= -261.5299 XXZZ= -228.4962 YYZZ= -113.1249 XXYZ= -1.5371 YYXZ= -3.3116 ZZXY= 0.3199 N-N= 5.104329635564D+02 E-N=-2.101057607010D+03 KE= 4.589841455710D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00164 -7.34355 -2.62036 -2.44954 2 C(13) 0.07404 83.23264 29.69948 27.76342 3 H(1) 0.00704 31.48928 11.23616 10.50369 4 H(1) -0.00161 -7.17797 -2.56128 -2.39431 5 C(13) -0.02880 -32.38196 -11.55469 -10.80146 6 C(13) 0.00140 1.56977 0.56013 0.52362 7 H(1) -0.00051 -2.26897 -0.80963 -0.75685 8 H(1) -0.00023 -1.01275 -0.36137 -0.33782 9 C(13) -0.00117 -1.31134 -0.46792 -0.43742 10 H(1) 0.00005 0.20291 0.07240 0.06768 11 C(13) 0.00321 3.60446 1.28616 1.20232 12 H(1) -0.00005 -0.21777 -0.07770 -0.07264 13 H(1) -0.00006 -0.24812 -0.08853 -0.08276 14 H(1) 0.00003 0.12099 0.04317 0.04036 15 C(13) 0.01385 15.56513 5.55403 5.19197 16 H(1) 0.00058 2.59437 0.92574 0.86539 17 H(1) -0.00050 -2.24794 -0.80212 -0.74983 18 H(1) -0.00032 -1.44969 -0.51729 -0.48357 19 O(17) 0.03548 -21.50555 -7.67371 -7.17348 20 O(17) 0.00882 -5.34374 -1.90678 -1.78248 21 O(17) 0.00086 -0.52094 -0.18588 -0.17377 22 H(1) 0.00042 1.86027 0.66379 0.62052 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010034 -0.008013 0.018047 2 Atom 0.038620 -0.049637 0.011017 3 Atom -0.005965 0.013174 -0.007210 4 Atom 0.019331 -0.007599 -0.011732 5 Atom -0.010611 0.017820 -0.007209 6 Atom 0.012687 0.003645 -0.016333 7 Atom -0.001992 0.006264 -0.004272 8 Atom -0.000486 -0.001028 0.001514 9 Atom 0.006616 -0.000194 -0.006422 10 Atom 0.000518 0.001803 -0.002322 11 Atom 0.004063 -0.001376 -0.002686 12 Atom 0.000514 0.000783 -0.001297 13 Atom 0.001770 -0.001024 -0.000746 14 Atom 0.001785 -0.000536 -0.001248 15 Atom -0.017094 0.004038 0.013056 16 Atom -0.004747 0.006562 -0.001815 17 Atom -0.006880 0.000779 0.006101 18 Atom 0.001576 -0.002649 0.001073 19 Atom 0.638349 -1.668773 1.030424 20 Atom 0.108160 -0.049777 -0.058383 21 Atom 0.004225 -0.001216 -0.003009 22 Atom 0.018235 -0.009993 -0.008242 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005025 -0.007404 0.002158 2 Atom -0.055060 -0.099740 0.048083 3 Atom -0.005050 -0.004499 0.002947 4 Atom -0.001190 -0.005124 0.004321 5 Atom -0.000267 -0.036338 -0.002528 6 Atom 0.022015 0.009686 0.009146 7 Atom 0.003016 0.000598 0.003090 8 Atom 0.005624 0.006654 0.006337 9 Atom 0.006368 -0.001859 0.000297 10 Atom 0.004080 -0.002177 -0.002406 11 Atom 0.004340 0.002817 0.001492 12 Atom 0.001777 0.000408 0.000626 13 Atom 0.001516 0.001572 0.000549 14 Atom 0.001542 -0.000215 0.000097 15 Atom -0.014619 0.017314 -0.030483 16 Atom -0.002907 0.000876 -0.003384 17 Atom -0.001040 -0.001440 -0.009831 18 Atom -0.005173 0.008421 -0.005575 19 Atom 0.384289 -2.568824 -0.418193 20 Atom 0.044940 0.007265 0.000111 21 Atom -0.002272 0.003978 0.003010 22 Atom -0.013355 0.012944 -0.005757 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0148 -7.898 -2.818 -2.634 0.8168 0.5577 0.1475 1 H(1) Bbb -0.0055 -2.919 -1.042 -0.974 -0.5179 0.8216 -0.2384 Bcc 0.0203 10.817 3.860 3.608 -0.2541 0.1184 0.9599 Baa -0.0762 -10.220 -3.647 -3.409 0.0655 0.9036 -0.4234 2 C(13) Bbb -0.0758 -10.178 -3.632 -3.395 0.7024 0.2596 0.6628 Bcc 0.1520 20.398 7.279 6.804 0.7088 -0.3408 -0.6176 Baa -0.0112 -5.969 -2.130 -1.991 0.6806 0.0527 0.7308 3 H(1) Bbb -0.0040 -2.109 -0.753 -0.704 0.6832 0.3148 -0.6589 Bcc 0.0151 8.078 2.882 2.694 -0.2648 0.9477 0.1782 Baa -0.0149 -7.935 -2.832 -2.647 0.1120 -0.4939 0.8623 4 H(1) Bbb -0.0054 -2.885 -1.030 -0.962 0.1408 0.8669 0.4783 Bcc 0.0203 10.821 3.861 3.609 0.9837 -0.0678 -0.1666 Baa -0.0453 -6.085 -2.171 -2.030 0.7226 0.0307 0.6906 5 C(13) Bbb 0.0176 2.362 0.843 0.788 -0.1355 0.9859 0.0979 Bcc 0.0277 3.723 1.328 1.242 -0.6778 -0.1643 0.7166 Baa -0.0200 -2.682 -0.957 -0.895 -0.0914 -0.2842 0.9544 6 C(13) Bbb -0.0142 -1.900 -0.678 -0.634 -0.6594 0.7354 0.1559 Bcc 0.0341 4.581 1.635 1.528 0.7462 0.6151 0.2547 Baa -0.0051 -2.737 -0.977 -0.913 0.0897 -0.2827 0.9550 7 H(1) Bbb -0.0029 -1.553 -0.554 -0.518 0.9521 -0.2572 -0.1655 Bcc 0.0080 4.290 1.531 1.431 0.2924 0.9241 0.2461 Baa -0.0064 -3.408 -1.216 -1.137 -0.6934 0.7206 0.0059 8 H(1) Bbb -0.0061 -3.280 -1.170 -1.094 -0.4583 -0.4473 0.7680 Bcc 0.0125 6.688 2.386 2.231 0.5561 0.5298 0.6404 Baa -0.0070 -0.943 -0.336 -0.315 0.2564 -0.2792 0.9254 9 C(13) Bbb -0.0035 -0.473 -0.169 -0.158 -0.4445 0.8161 0.3694 Bcc 0.0106 1.416 0.505 0.472 0.8583 0.5061 -0.0851 Baa -0.0035 -1.883 -0.672 -0.628 0.3366 0.1611 0.9278 10 H(1) Bbb -0.0030 -1.578 -0.563 -0.526 0.7154 -0.6844 -0.1407 Bcc 0.0065 3.461 1.235 1.154 0.6123 0.7111 -0.3456 Baa -0.0038 -0.511 -0.182 -0.170 -0.5487 0.7284 0.4104 11 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 -0.0292 -0.5072 0.8613 Bcc 0.0075 1.002 0.357 0.334 0.8355 0.4606 0.2995 Baa -0.0015 -0.791 -0.282 -0.264 0.1281 -0.3564 0.9255 12 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 0.7375 -0.5897 -0.3292 Bcc 0.0026 1.372 0.489 0.458 0.6631 0.7247 0.1873 Baa -0.0017 -0.927 -0.331 -0.309 -0.5009 0.7880 0.3578 13 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 -0.1809 -0.4996 0.8471 Bcc 0.0031 1.677 0.599 0.560 0.8464 0.3596 0.3929 Baa -0.0015 -0.781 -0.279 -0.261 -0.3589 0.6648 -0.6552 14 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 -0.2652 0.6004 0.7545 Bcc 0.0026 1.366 0.487 0.456 0.8949 0.4445 -0.0392 Baa -0.0251 -3.366 -1.201 -1.123 0.9403 0.1544 -0.3035 15 C(13) Bbb -0.0222 -2.986 -1.065 -0.996 0.0764 0.7729 0.6299 Bcc 0.0473 6.351 2.266 2.119 0.3318 -0.6154 0.7149 Baa -0.0055 -2.909 -1.038 -0.970 0.9731 0.2296 -0.0206 16 H(1) Bbb -0.0030 -1.602 -0.572 -0.535 -0.0550 0.3181 0.9464 Bcc 0.0085 4.511 1.610 1.505 -0.2239 0.9198 -0.3222 Baa -0.0085 -4.547 -1.622 -1.517 0.7220 0.5391 0.4336 17 H(1) Bbb -0.0051 -2.730 -0.974 -0.911 0.6914 -0.5850 -0.4239 Bcc 0.0136 7.277 2.596 2.427 -0.0251 -0.6059 0.7951 Baa -0.0072 -3.859 -1.377 -1.287 -0.5530 0.3144 0.7716 18 H(1) Bbb -0.0061 -3.266 -1.165 -1.089 0.5306 0.8469 0.0352 Bcc 0.0134 7.126 2.543 2.377 0.6424 -0.4289 0.6351 Baa -1.7424 126.079 44.988 42.056 0.7016 0.2083 0.6814 19 O(17) Bbb -1.7310 125.254 44.694 41.780 -0.2267 0.9719 -0.0637 Bcc 3.4734 -251.333 -89.682 -83.836 -0.6755 -0.1098 0.7291 Baa -0.0625 4.520 1.613 1.508 -0.2481 0.8744 0.4169 20 O(17) Bbb -0.0579 4.187 1.494 1.396 0.0719 -0.4126 0.9081 Bcc 0.1203 -8.707 -3.107 -2.904 0.9661 0.2552 0.0394 Baa -0.0071 0.513 0.183 0.171 -0.3739 -0.5336 0.7586 21 O(17) Bbb 0.0010 -0.071 -0.025 -0.024 -0.0843 0.8341 0.5452 Bcc 0.0061 -0.442 -0.158 -0.147 0.9236 -0.1399 0.3569 Baa -0.0155 -8.249 -2.944 -2.752 0.2683 0.9279 0.2588 22 H(1) Bbb -0.0135 -7.193 -2.567 -2.399 -0.4207 -0.1288 0.8980 Bcc 0.0289 15.442 5.510 5.151 0.8666 -0.3499 0.3558 --------------------------------------------------------------------------------- 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 0.000480559 -0.001443740 0.003397811 2 6 -0.001720561 0.000494756 0.001460751 3 1 -0.001314816 0.003716678 0.000911505 4 1 -0.003076565 -0.001758478 -0.000816509 5 6 0.000334256 0.002668490 -0.000129900 6 6 -0.000364489 0.000626340 0.001318575 7 1 -0.000482136 0.003637798 0.000980397 8 1 0.000563067 -0.000730657 0.003187362 9 6 -0.000266092 0.005242779 0.000882142 10 1 -0.000175838 0.001144767 -0.003242914 11 6 0.001104005 0.000146593 0.000598382 12 1 -0.000023934 0.003927466 0.000990299 13 1 0.001404731 -0.001511379 0.003041285 14 1 0.003434817 -0.000127684 -0.002260054 15 6 -0.000925146 0.000355961 -0.001301414 16 1 -0.000919059 0.003891474 -0.000284424 17 1 0.001878288 -0.000455043 -0.002899481 18 1 -0.003143408 -0.001441759 -0.001511801 19 8 0.002354409 -0.008603327 -0.001545114 20 8 -0.001691915 0.001649227 -0.015137050 21 8 0.012791086 -0.006954863 0.011719349 22 1 -0.010241260 -0.004475400 0.000640803 ------------------------------------------------------------------- Cartesian Forces: Max 0.015137050 RMS 0.003909616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016974046 RMS 0.003115963 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00265 0.00388 Eigenvalues --- 0.00559 0.01210 0.03274 0.03753 0.04211 Eigenvalues --- 0.04577 0.04720 0.05489 0.05525 0.05591 Eigenvalues --- 0.05614 0.05675 0.05798 0.05912 0.07672 Eigenvalues --- 0.07690 0.08593 0.12403 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17464 0.17651 Eigenvalues --- 0.18148 0.20419 0.21966 0.25000 0.26312 Eigenvalues --- 0.27742 0.28275 0.28707 0.29553 0.33867 Eigenvalues --- 0.33904 0.34039 0.34054 0.34081 0.34180 Eigenvalues --- 0.34260 0.34318 0.34333 0.34364 0.34391 Eigenvalues --- 0.34455 0.37518 0.40076 0.48258 0.51013 RFO step: Lambda=-3.41998671D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05187166 RMS(Int)= 0.00239606 Iteration 2 RMS(Cart)= 0.00222902 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00001026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06675 -0.00368 0.00000 -0.01059 -0.01059 2.05616 R2 2.07028 -0.00400 0.00000 -0.01157 -0.01157 2.05870 R3 2.06570 -0.00361 0.00000 -0.01039 -0.01039 2.05531 R4 2.95985 -0.00755 0.00000 -0.02833 -0.02833 2.93151 R5 2.92706 -0.00708 0.00000 -0.02522 -0.02522 2.90184 R6 2.91540 -0.00708 0.00000 -0.02475 -0.02475 2.89066 R7 2.61665 -0.00894 0.00000 -0.01840 -0.01840 2.59825 R8 2.07492 -0.00376 0.00000 -0.01099 -0.01099 2.06393 R9 2.07194 -0.00326 0.00000 -0.00948 -0.00948 2.06247 R10 2.90618 -0.00682 0.00000 -0.02349 -0.02349 2.88269 R11 2.07555 -0.00338 0.00000 -0.00987 -0.00987 2.06567 R12 2.88863 -0.00679 0.00000 -0.02270 -0.02270 2.86593 R13 2.71450 -0.01016 0.00000 -0.02514 -0.02514 2.68935 R14 2.07265 -0.00402 0.00000 -0.01169 -0.01169 2.06095 R15 2.06772 -0.00360 0.00000 -0.01038 -0.01038 2.05734 R16 2.06894 -0.00410 0.00000 -0.01184 -0.01184 2.05711 R17 2.07239 -0.00395 0.00000 -0.01150 -0.01150 2.06090 R18 2.06720 -0.00342 0.00000 -0.00986 -0.00986 2.05734 R19 2.06796 -0.00374 0.00000 -0.01079 -0.01079 2.05717 R20 2.75073 -0.01697 0.00000 -0.04483 -0.04483 2.70590 R21 1.85557 -0.01117 0.00000 -0.02174 -0.02174 1.83382 A1 1.90476 0.00057 0.00000 0.00252 0.00251 1.90727 A2 1.90604 0.00056 0.00000 0.00464 0.00464 1.91068 A3 1.93391 -0.00057 0.00000 -0.00331 -0.00332 1.93059 A4 1.90647 0.00047 0.00000 0.00258 0.00258 1.90905 A5 1.88785 -0.00079 0.00000 -0.00547 -0.00548 1.88238 A6 1.92447 -0.00023 0.00000 -0.00094 -0.00094 1.92353 A7 1.89937 0.00008 0.00000 -0.00113 -0.00113 1.89824 A8 1.90835 0.00109 0.00000 0.00401 0.00399 1.91234 A9 1.79924 -0.00091 0.00000 -0.00557 -0.00557 1.79368 A10 1.98193 -0.00144 0.00000 -0.00814 -0.00813 1.97380 A11 1.94679 0.00096 0.00000 0.00770 0.00771 1.95450 A12 1.91890 0.00030 0.00000 0.00338 0.00339 1.92229 A13 1.90864 -0.00016 0.00000 -0.00581 -0.00585 1.90279 A14 1.89253 0.00003 0.00000 0.00318 0.00318 1.89571 A15 2.00124 -0.00021 0.00000 -0.00223 -0.00226 1.99898 A16 1.86533 0.00026 0.00000 0.00566 0.00568 1.87101 A17 1.88972 -0.00023 0.00000 -0.00605 -0.00609 1.88363 A18 1.90176 0.00034 0.00000 0.00589 0.00590 1.90766 A19 1.91657 0.00007 0.00000 -0.00032 -0.00031 1.91626 A20 1.96530 -0.00115 0.00000 -0.00888 -0.00890 1.95641 A21 1.95712 0.00042 0.00000 -0.00022 -0.00025 1.95687 A22 1.90787 0.00049 0.00000 0.00386 0.00385 1.91173 A23 1.75214 0.00020 0.00000 0.00913 0.00913 1.76127 A24 1.95271 0.00016 0.00000 -0.00134 -0.00137 1.95134 A25 1.92693 -0.00045 0.00000 -0.00288 -0.00289 1.92404 A26 1.93231 -0.00090 0.00000 -0.00608 -0.00609 1.92621 A27 1.92213 -0.00023 0.00000 -0.00069 -0.00069 1.92144 A28 1.89500 0.00054 0.00000 0.00197 0.00195 1.89695 A29 1.89333 0.00048 0.00000 0.00404 0.00404 1.89736 A30 1.89323 0.00061 0.00000 0.00400 0.00400 1.89723 A31 1.93216 -0.00073 0.00000 -0.00501 -0.00503 1.92713 A32 1.92929 -0.00065 0.00000 -0.00410 -0.00411 1.92519 A33 1.91977 -0.00038 0.00000 -0.00166 -0.00166 1.91811 A34 1.89761 0.00057 0.00000 0.00218 0.00216 1.89977 A35 1.89951 0.00060 0.00000 0.00388 0.00387 1.90338 A36 1.88453 0.00065 0.00000 0.00512 0.00512 1.88965 A37 1.90594 -0.00388 0.00000 -0.01529 -0.01529 1.89065 A38 1.72376 -0.00011 0.00000 -0.00066 -0.00066 1.72310 D1 0.98967 0.00047 0.00000 0.00333 0.00334 0.99300 D2 -3.11968 -0.00056 0.00000 -0.00493 -0.00492 -3.12460 D3 -1.07902 -0.00021 0.00000 -0.00214 -0.00214 -1.08116 D4 -1.09750 0.00060 0.00000 0.00562 0.00562 -1.09188 D5 1.07634 -0.00043 0.00000 -0.00264 -0.00264 1.07370 D6 3.11700 -0.00007 0.00000 0.00015 0.00014 3.11714 D7 3.10200 0.00064 0.00000 0.00635 0.00635 3.10835 D8 -1.00735 -0.00039 0.00000 -0.00191 -0.00191 -1.00926 D9 1.03331 -0.00003 0.00000 0.00088 0.00088 1.03419 D10 1.08564 0.00028 0.00000 -0.05018 -0.05018 1.03547 D11 -0.94234 0.00004 0.00000 -0.05552 -0.05551 -0.99785 D12 -3.07169 -0.00028 0.00000 -0.06402 -0.06400 -3.13569 D13 -1.04416 -0.00020 0.00000 -0.04900 -0.04902 -1.09318 D14 -3.07214 -0.00045 0.00000 -0.05435 -0.05436 -3.12650 D15 1.08169 -0.00077 0.00000 -0.06284 -0.06285 1.01885 D16 3.05906 -0.00025 0.00000 -0.05337 -0.05338 3.00568 D17 1.03108 -0.00050 0.00000 -0.05872 -0.05872 0.97236 D18 -1.09827 -0.00081 0.00000 -0.06721 -0.06720 -1.16547 D19 -1.16089 -0.00017 0.00000 -0.00267 -0.00267 -1.16355 D20 3.01852 0.00002 0.00000 0.00059 0.00059 3.01911 D21 0.93903 -0.00014 0.00000 -0.00214 -0.00213 0.93690 D22 0.96392 -0.00025 0.00000 -0.00676 -0.00675 0.95717 D23 -1.13986 -0.00006 0.00000 -0.00349 -0.00350 -1.14335 D24 3.06384 -0.00022 0.00000 -0.00622 -0.00622 3.05762 D25 -3.12439 0.00017 0.00000 -0.00001 -0.00001 -3.12439 D26 1.05501 0.00036 0.00000 0.00326 0.00325 1.05826 D27 -1.02448 0.00020 0.00000 0.00053 0.00053 -1.02395 D28 -1.13476 0.00006 0.00000 0.00938 0.00938 -1.12538 D29 3.01812 0.00017 0.00000 0.01075 0.01074 3.02886 D30 0.79733 0.00056 0.00000 0.02010 0.02009 0.81742 D31 1.00137 -0.00046 0.00000 -0.00421 -0.00420 0.99717 D32 -1.12894 -0.00035 0.00000 -0.00285 -0.00284 -1.13177 D33 2.93346 0.00004 0.00000 0.00650 0.00651 2.93997 D34 3.02410 -0.00010 0.00000 0.00236 0.00236 3.02646 D35 0.89380 0.00002 0.00000 0.00372 0.00372 0.89751 D36 -1.32699 0.00041 0.00000 0.01307 0.01306 -1.31393 D37 1.02630 -0.00016 0.00000 -0.00052 -0.00053 1.02577 D38 -1.07275 0.00004 0.00000 0.00286 0.00285 -1.06991 D39 3.11671 0.00001 0.00000 0.00222 0.00221 3.11892 D40 -1.10891 0.00019 0.00000 0.00314 0.00315 -1.10576 D41 3.07522 0.00039 0.00000 0.00653 0.00653 3.08175 D42 0.98150 0.00035 0.00000 0.00588 0.00589 0.98739 D43 -3.03376 -0.00040 0.00000 -0.00924 -0.00923 -3.04299 D44 1.15037 -0.00020 0.00000 -0.00586 -0.00586 1.14451 D45 -0.94335 -0.00024 0.00000 -0.00650 -0.00650 -0.94984 D46 1.08411 -0.00033 0.00000 0.00353 0.00352 1.08763 D47 3.11784 0.00002 0.00000 0.00806 0.00807 3.12591 D48 -1.14341 0.00075 0.00000 0.01685 0.01686 -1.12655 D49 -1.68602 0.00147 0.00000 0.16310 0.16310 -1.52293 Item Value Threshold Converged? Maximum Force 0.016974 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.271722 0.001800 NO RMS Displacement 0.052096 0.001200 NO Predicted change in Energy=-1.824589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.163310 0.237243 -2.016514 2 6 0 2.450341 -0.183665 -1.055085 3 1 0 2.655700 -1.246834 -1.174787 4 1 0 3.344472 0.317994 -0.692052 5 6 0 1.297691 -0.034684 -0.027612 6 6 0 0.041091 -0.712070 -0.593414 7 1 0 0.257562 -1.766585 -0.777812 8 1 0 -0.195583 -0.257842 -1.557177 9 6 0 -1.182691 -0.635737 0.314077 10 1 0 -0.994369 -1.190504 1.236927 11 6 0 -2.427443 -1.180196 -0.359857 12 1 0 -2.273851 -2.219367 -0.653049 13 1 0 -2.662194 -0.597862 -1.249265 14 1 0 -3.273967 -1.131424 0.322793 15 6 0 1.734885 -0.611405 1.320031 16 1 0 1.870990 -1.690905 1.245731 17 1 0 0.985027 -0.403004 2.081308 18 1 0 2.673116 -0.155475 1.631350 19 8 0 1.149091 1.328931 0.066821 20 8 0 -1.389455 0.676062 0.825712 21 8 0 -1.634396 1.555998 -0.277034 22 1 0 -0.715721 1.786243 -0.488539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088071 0.000000 3 H 1.775792 1.089418 0.000000 4 H 1.776476 1.087623 1.776549 0.000000 5 C 2.186086 1.551289 2.151629 2.180636 0.000000 6 C 2.725843 2.509350 2.731327 3.461659 1.535586 7 H 3.030113 2.718602 2.485718 3.725833 2.155029 8 H 2.453666 2.694163 3.042063 3.689446 2.149241 9 C 4.170069 3.908695 4.162140 4.734670 2.574940 10 H 4.753344 4.258295 4.375219 4.982175 2.861559 11 C 5.082190 5.026848 5.148485 5.972431 3.911421 12 H 5.251892 5.159817 5.051585 6.164842 4.233193 13 H 4.956971 5.132961 5.357865 6.101583 4.182141 14 H 6.075326 5.963598 6.116945 6.850872 4.714412 15 C 3.469335 2.517144 2.734189 2.739166 1.529669 16 H 3.800717 2.810903 2.582998 3.156236 2.166366 17 H 4.311660 3.468748 3.755710 3.711919 2.163553 18 H 3.704193 2.695804 3.010943 2.464364 2.158366 19 O 2.561388 2.289076 3.232032 2.533294 1.374934 20 O 4.570881 4.361257 4.905386 4.984163 2.907589 21 O 4.380351 4.507424 5.202572 5.147234 3.345088 22 H 3.608729 3.771666 4.586608 4.322307 2.753554 6 7 8 9 10 6 C 0.000000 7 H 1.092184 0.000000 8 H 1.091411 1.757571 0.000000 9 C 1.525454 2.131987 2.149134 0.000000 10 H 2.156670 2.440978 3.052037 1.093108 0.000000 11 C 2.523362 2.779891 2.695461 1.516585 2.145583 12 H 2.763053 2.574613 2.997370 2.152637 2.503525 13 H 2.784051 3.180120 2.508903 2.152766 3.051887 14 H 3.464809 3.753193 3.711317 2.149236 2.456766 15 C 2.557409 2.813870 3.482820 3.086225 2.791252 16 H 2.772923 2.589132 3.765725 3.362489 2.908739 17 H 2.853186 3.250096 3.827986 2.806470 2.291538 18 H 3.490978 3.772883 4.290294 4.102818 3.831098 19 O 2.414385 3.330232 2.638819 3.059128 3.508721 20 O 2.446894 3.354174 2.824122 1.423144 1.951733 21 O 2.837514 3.856144 2.645555 2.314552 3.200779 22 H 2.612533 3.695071 2.364490 2.593885 3.451942 11 12 13 14 15 11 C 0.000000 12 H 1.090609 0.000000 13 H 1.088700 1.770751 0.000000 14 H 1.088573 1.770909 1.769271 0.000000 15 C 4.524436 4.748531 5.092717 5.133566 0.000000 16 H 4.616846 4.589591 5.288621 5.256940 1.090580 17 H 4.267114 4.625599 4.942965 4.664976 1.088697 18 H 5.570518 5.826716 6.079408 6.167058 1.088610 19 O 4.389689 4.982485 4.468838 5.067771 2.382980 20 O 2.434890 3.369332 2.747414 2.659195 3.415175 21 O 2.850007 3.847554 2.576959 3.204718 4.312807 22 H 3.427289 4.301133 3.170398 3.964298 3.876224 16 17 18 19 20 16 H 0.000000 17 H 1.772515 0.000000 18 H 1.774727 1.764477 0.000000 19 O 3.321201 2.661704 2.640807 0.000000 20 O 4.050858 2.894661 4.224333 2.728803 0.000000 21 O 5.014870 4.032473 5.012557 2.813822 1.431899 22 H 4.667904 3.780140 4.443919 1.998770 1.847614 21 22 21 O 0.000000 22 H 0.970418 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.185822 0.163352 -2.000570 2 6 0 2.458492 -0.228076 -1.022647 3 1 0 2.660355 -1.295382 -1.105946 4 1 0 3.350242 0.280991 -0.664100 5 6 0 1.293455 -0.041612 -0.015464 6 6 0 0.041046 -0.731187 -0.575805 7 1 0 0.254891 -1.791944 -0.723892 8 1 0 -0.181085 -0.306747 -1.556461 9 6 0 -1.193919 -0.620834 0.312842 10 1 0 -1.020085 -1.146851 1.255165 11 6 0 -2.432466 -1.181032 -0.359623 12 1 0 -2.280023 -2.229633 -0.617742 13 1 0 -2.653024 -0.626202 -1.269998 14 1 0 -3.287449 -1.106982 0.310088 15 6 0 1.710577 -0.577168 1.355329 16 1 0 1.842533 -1.659058 1.317024 17 1 0 0.951994 -0.341493 2.099822 18 1 0 2.646873 -0.115635 1.664215 19 8 0 1.150087 1.324940 0.033804 20 8 0 -1.401048 0.707415 0.779954 21 8 0 -1.627651 1.552971 -0.353192 22 1 0 -0.705260 1.772431 -0.559932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5225660 1.1358410 1.0190002 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 515.1636868709 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 = 515.1487897822 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013814 0.003636 0.001296 Ang= 1.64 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) = -462.017372736 A.U. after 18 cycles NFock= 18 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000195773 -0.000110094 -0.000154169 2 6 0.000632061 0.000125882 -0.000095661 3 1 0.000186163 0.000021494 -0.000201582 4 1 0.000094398 -0.000048875 -0.000288520 5 6 -0.000005578 0.001294046 -0.000170953 6 6 0.000670154 -0.001495230 0.000990902 7 1 -0.000168735 0.000160408 -0.000587394 8 1 0.000119203 -0.000431913 -0.000350273 9 6 -0.001292831 0.000647666 0.002434806 10 1 0.000146167 -0.000809766 -0.000598217 11 6 -0.000493858 -0.001078917 -0.000087026 12 1 -0.000208644 0.000035534 -0.000037904 13 1 -0.000108520 -0.000219980 0.000126546 14 1 -0.000204387 -0.000116730 -0.000204085 15 6 0.000285206 0.000225782 0.000912866 16 1 -0.000023852 -0.000009665 0.000031756 17 1 0.000409162 0.000044210 -0.000008026 18 1 0.000019244 -0.000227037 0.000164934 19 8 -0.001110761 -0.001411146 -0.000822203 20 8 -0.001889260 0.001252932 -0.004571899 21 8 0.003921667 -0.002576295 0.003890044 22 1 -0.001172773 0.004727694 -0.000373943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727694 RMS 0.001288794 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 0.011052980 RMS 0.001518769 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-03 DEPred=-1.82D-03 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 5.0454D-01 7.7720D-01 Trust test= 5.75D-01 RLast= 2.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00230 0.00230 0.00269 0.00388 Eigenvalues --- 0.00905 0.01258 0.03336 0.03888 0.04273 Eigenvalues --- 0.04591 0.04768 0.05541 0.05545 0.05616 Eigenvalues --- 0.05665 0.05691 0.05843 0.05882 0.07598 Eigenvalues --- 0.07683 0.08558 0.12346 0.14933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.17269 0.17824 Eigenvalues --- 0.18065 0.19870 0.21766 0.22353 0.26710 Eigenvalues --- 0.27918 0.28487 0.29217 0.31176 0.33876 Eigenvalues --- 0.33917 0.34041 0.34063 0.34125 0.34212 Eigenvalues --- 0.34261 0.34300 0.34342 0.34358 0.34437 Eigenvalues --- 0.34601 0.35836 0.41556 0.47396 0.50631 RFO step: Lambda=-3.08536399D-03 EMin= 2.22143512D-03 Quartic linear search produced a step of -0.28071. Iteration 1 RMS(Cart)= 0.08612221 RMS(Int)= 0.02128875 Iteration 2 RMS(Cart)= 0.03309764 RMS(Int)= 0.00373379 Iteration 3 RMS(Cart)= 0.00412873 RMS(Int)= 0.00003903 Iteration 4 RMS(Cart)= 0.00005262 RMS(Int)= 0.00001835 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 0.00004 0.00297 -0.01337 -0.01039 2.04576 R2 2.05870 0.00004 0.00325 -0.01462 -0.01137 2.04733 R3 2.05531 -0.00004 0.00292 -0.01328 -0.01036 2.04494 R4 2.93151 0.00131 0.00795 -0.03231 -0.02436 2.90715 R5 2.90184 0.00028 0.00708 -0.03126 -0.02418 2.87766 R6 2.89066 0.00116 0.00695 -0.02843 -0.02148 2.86918 R7 2.59825 -0.00134 0.00516 -0.02541 -0.02025 2.57800 R8 2.06393 -0.00009 0.00308 -0.01415 -0.01106 2.05287 R9 2.06247 0.00010 0.00266 -0.01181 -0.00915 2.05331 R10 2.88269 0.00148 0.00659 -0.02606 -0.01947 2.86322 R11 2.06567 -0.00007 0.00277 -0.01268 -0.00991 2.05576 R12 2.86593 0.00142 0.00637 -0.02532 -0.01895 2.84698 R13 2.68935 0.00264 0.00706 -0.02717 -0.02012 2.66924 R14 2.06095 -0.00005 0.00328 -0.01496 -0.01168 2.04927 R15 2.05734 -0.00020 0.00291 -0.01360 -0.01068 2.04666 R16 2.05711 0.00003 0.00332 -0.01498 -0.01166 2.04545 R17 2.06090 0.00001 0.00323 -0.01459 -0.01136 2.04954 R18 2.05734 -0.00028 0.00277 -0.01311 -0.01034 2.04700 R19 2.05717 -0.00003 0.00303 -0.01377 -0.01074 2.04643 R20 2.70590 -0.00186 0.01259 -0.06055 -0.04797 2.65793 R21 1.83382 0.00009 0.00610 -0.02752 -0.02142 1.81241 A1 1.90727 -0.00030 -0.00070 0.00162 0.00091 1.90818 A2 1.91068 -0.00029 -0.00130 0.00453 0.00323 1.91391 A3 1.93059 0.00024 0.00093 -0.00321 -0.00228 1.92831 A4 1.90905 -0.00026 -0.00072 0.00227 0.00155 1.91059 A5 1.88238 0.00028 0.00154 -0.00568 -0.00414 1.87823 A6 1.92353 0.00033 0.00026 0.00040 0.00066 1.92420 A7 1.89824 0.00013 0.00032 -0.00013 0.00018 1.89842 A8 1.91234 -0.00065 -0.00112 0.00562 0.00450 1.91684 A9 1.79368 0.00037 0.00156 -0.00687 -0.00532 1.78836 A10 1.97380 0.00099 0.00228 -0.00488 -0.00260 1.97120 A11 1.95450 -0.00122 -0.00216 0.00055 -0.00161 1.95289 A12 1.92229 0.00031 -0.00095 0.00571 0.00476 1.92705 A13 1.90279 0.00037 0.00164 -0.00003 0.00162 1.90441 A14 1.89571 -0.00097 -0.00089 -0.00385 -0.00475 1.89096 A15 1.99898 0.00125 0.00063 0.00261 0.00325 2.00223 A16 1.87101 -0.00013 -0.00159 0.00193 0.00034 1.87134 A17 1.88363 -0.00048 0.00171 -0.00516 -0.00344 1.88019 A18 1.90766 -0.00012 -0.00166 0.00452 0.00287 1.91053 A19 1.91626 -0.00010 0.00009 -0.00634 -0.00634 1.90992 A20 1.95641 -0.00127 0.00250 -0.01317 -0.01073 1.94568 A21 1.95687 0.00171 0.00007 0.01203 0.01214 1.96901 A22 1.91173 0.00004 -0.00108 -0.00256 -0.00374 1.90799 A23 1.76127 -0.00062 -0.00256 0.00728 0.00475 1.76601 A24 1.95134 0.00031 0.00039 0.00434 0.00477 1.95611 A25 1.92404 0.00019 0.00081 -0.00284 -0.00203 1.92201 A26 1.92621 0.00016 0.00171 -0.00700 -0.00529 1.92092 A27 1.92144 0.00036 0.00019 0.00079 0.00098 1.92243 A28 1.89695 -0.00020 -0.00055 0.00152 0.00096 1.89791 A29 1.89736 -0.00027 -0.00113 0.00388 0.00275 1.90011 A30 1.89723 -0.00026 -0.00112 0.00391 0.00279 1.90002 A31 1.92713 -0.00007 0.00141 -0.00665 -0.00524 1.92189 A32 1.92519 0.00024 0.00115 -0.00398 -0.00283 1.92236 A33 1.91811 0.00032 0.00047 -0.00081 -0.00034 1.91777 A34 1.89977 -0.00006 -0.00061 0.00268 0.00206 1.90183 A35 1.90338 -0.00017 -0.00109 0.00391 0.00282 1.90620 A36 1.88965 -0.00028 -0.00144 0.00520 0.00376 1.89341 A37 1.89065 0.01105 0.00429 0.01261 0.01690 1.90755 A38 1.72310 0.00627 0.00018 0.02734 0.02752 1.75062 D1 0.99300 -0.00072 -0.00094 -0.00513 -0.00606 0.98694 D2 -3.12460 0.00017 0.00138 -0.00764 -0.00625 -3.13085 D3 -1.08116 0.00043 0.00060 -0.00218 -0.00158 -1.08274 D4 -1.09188 -0.00067 -0.00158 -0.00174 -0.00332 -1.09520 D5 1.07370 0.00022 0.00074 -0.00425 -0.00351 1.07019 D6 3.11714 0.00048 -0.00004 0.00121 0.00116 3.11830 D7 3.10835 -0.00071 -0.00178 -0.00129 -0.00308 3.10528 D8 -1.00926 0.00018 0.00054 -0.00381 -0.00327 -1.01252 D9 1.03419 0.00044 -0.00025 0.00166 0.00140 1.03559 D10 1.03547 -0.00042 0.01409 -0.05792 -0.04383 0.99163 D11 -0.99785 0.00007 0.01558 -0.05807 -0.04249 -1.04034 D12 -3.13569 0.00009 0.01797 -0.06283 -0.04487 3.10263 D13 -1.09318 -0.00034 0.01376 -0.06173 -0.04796 -1.14114 D14 -3.12650 0.00015 0.01526 -0.06188 -0.04662 3.11006 D15 1.01885 0.00017 0.01764 -0.06664 -0.04900 0.96985 D16 3.00568 -0.00056 0.01498 -0.06598 -0.05100 2.95468 D17 0.97236 -0.00007 0.01648 -0.06614 -0.04966 0.92270 D18 -1.16547 -0.00005 0.01886 -0.07090 -0.05203 -1.21751 D19 -1.16355 -0.00009 0.00075 -0.01403 -0.01328 -1.17683 D20 3.01911 -0.00012 -0.00017 -0.01050 -0.01066 3.00845 D21 0.93690 -0.00013 0.00060 -0.01393 -0.01333 0.92357 D22 0.95717 0.00028 0.00190 -0.01349 -0.01159 0.94558 D23 -1.14335 0.00024 0.00098 -0.00995 -0.00897 -1.15232 D24 3.05762 0.00024 0.00175 -0.01338 -0.01164 3.04598 D25 -3.12439 -0.00034 0.00000 -0.01194 -0.01195 -3.13634 D26 1.05826 -0.00038 -0.00091 -0.00841 -0.00933 1.04894 D27 -1.02395 -0.00038 -0.00015 -0.01184 -0.01199 -1.03594 D28 -1.12538 -0.00130 -0.00263 -0.06498 -0.06758 -1.19296 D29 3.02886 -0.00042 -0.00302 -0.04833 -0.05138 2.97748 D30 0.81742 -0.00118 -0.00564 -0.05327 -0.05890 0.75852 D31 0.99717 -0.00034 0.00118 -0.06708 -0.06588 0.93129 D32 -1.13177 0.00054 0.00080 -0.05044 -0.04968 -1.18145 D33 2.93997 -0.00022 -0.00183 -0.05538 -0.05720 2.88277 D34 3.02646 -0.00082 -0.00066 -0.06521 -0.06585 2.96061 D35 0.89751 0.00006 -0.00104 -0.04857 -0.04965 0.84787 D36 -1.31393 -0.00070 -0.00367 -0.05351 -0.05717 -1.37110 D37 1.02577 -0.00083 0.00015 -0.01120 -0.01103 1.01475 D38 -1.06991 -0.00081 -0.00080 -0.00678 -0.00756 -1.07747 D39 3.11892 -0.00082 -0.00062 -0.00768 -0.00828 3.11064 D40 -1.10576 0.00013 -0.00089 0.00753 0.00664 -1.09912 D41 3.08175 0.00015 -0.00183 0.01195 0.01010 3.09185 D42 0.98739 0.00014 -0.00165 0.01105 0.00938 0.99677 D43 -3.04299 0.00069 0.00259 -0.00209 0.00050 -3.04249 D44 1.14451 0.00072 0.00164 0.00233 0.00397 1.14848 D45 -0.94984 0.00070 0.00182 0.00143 0.00325 -0.94660 D46 1.08763 -0.00124 -0.00099 -0.04570 -0.04667 1.04095 D47 3.12591 -0.00098 -0.00226 -0.04395 -0.04620 3.07971 D48 -1.12655 -0.00115 -0.00473 -0.04117 -0.04593 -1.17248 D49 -1.52293 -0.00632 -0.04578 -0.36762 -0.41341 -1.93633 Item Value Threshold Converged? Maximum Force 0.011053 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.718554 0.001800 NO RMS Displacement 0.109211 0.001200 NO Predicted change in Energy=-2.107277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160428 0.116135 -2.049076 2 6 0 2.439016 -0.242457 -1.066346 3 1 0 2.645396 -1.304792 -1.117435 4 1 0 3.322679 0.280618 -0.724944 5 6 0 1.282959 -0.040103 -0.071731 6 6 0 0.044926 -0.745209 -0.609315 7 1 0 0.275850 -1.793986 -0.773194 8 1 0 -0.200795 -0.315016 -1.576364 9 6 0 -1.167383 -0.675879 0.296874 10 1 0 -0.983857 -1.265365 1.192568 11 6 0 -2.402956 -1.190973 -0.394323 12 1 0 -2.249721 -2.214297 -0.718838 13 1 0 -2.625551 -0.580707 -1.260936 14 1 0 -3.248060 -1.160832 0.281318 15 6 0 1.694707 -0.533668 1.303805 16 1 0 1.817138 -1.611243 1.292230 17 1 0 0.939388 -0.272982 2.035179 18 1 0 2.629571 -0.071834 1.596152 19 8 0 1.133683 1.315911 -0.065659 20 8 0 -1.365010 0.608698 0.850010 21 8 0 -1.540812 1.540135 -0.189126 22 1 0 -0.727992 2.042761 -0.108297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082570 0.000000 3 H 1.766971 1.083401 0.000000 4 H 1.769522 1.082138 1.768131 0.000000 5 C 2.168930 1.538400 2.132879 2.165643 0.000000 6 C 2.700032 2.488635 2.708092 3.436474 1.522793 7 H 2.971207 2.678146 2.443882 3.686391 2.140660 8 H 2.446369 2.689607 3.048127 3.673495 2.130968 9 C 4.147903 3.879735 4.114983 4.703154 2.558175 10 H 4.722640 4.226712 4.302226 4.961167 2.870222 11 C 5.027048 4.979557 5.101147 5.920961 3.874859 12 H 5.162351 5.098350 4.994823 6.105431 4.198297 13 H 4.900239 5.079578 5.322384 6.034120 4.121033 14 H 6.026038 5.916287 6.058883 6.801835 4.680899 15 C 3.446876 2.501283 2.713087 2.725652 1.518303 16 H 3.777037 2.796996 2.566400 3.148775 2.148073 17 H 4.280595 3.445181 3.730157 3.688472 2.147404 18 H 3.680097 2.674756 2.980602 2.447878 2.143876 19 O 2.535273 2.265785 3.203060 2.509620 1.364219 20 O 4.590864 4.343674 4.859593 4.956061 2.877896 21 O 4.380224 4.448166 5.145843 5.052428 3.237995 22 H 3.977622 4.021196 4.858417 4.460194 2.895441 6 7 8 9 10 6 C 0.000000 7 H 1.086330 0.000000 8 H 1.086567 1.749177 0.000000 9 C 1.515150 2.116160 2.138583 0.000000 10 H 2.139098 2.393851 3.030401 1.087862 0.000000 11 C 2.497409 2.771853 2.648402 1.506557 2.130164 12 H 2.726833 2.560884 2.922450 2.137722 2.481200 13 H 2.753746 3.182462 2.459578 2.135903 3.030445 14 H 3.436529 3.732402 3.667726 2.136501 2.442932 15 C 2.535066 2.813447 3.454868 3.037383 2.778932 16 H 2.739822 2.583591 3.739129 3.282226 2.824029 17 H 2.831327 3.262008 3.787483 2.760891 2.322432 18 H 3.463800 3.757607 4.258517 4.058307 3.826782 19 O 2.393569 3.302717 2.592872 3.064892 3.567927 20 O 2.439388 3.331681 2.845335 1.412499 1.942868 21 O 2.813169 3.841582 2.676127 2.299209 3.176493 22 H 2.936188 4.021245 2.827060 2.783564 3.563904 11 12 13 14 15 11 C 0.000000 12 H 1.084428 0.000000 13 H 1.083047 1.761742 0.000000 14 H 1.082405 1.762606 1.761423 0.000000 15 C 4.484031 4.740687 5.024414 5.086233 0.000000 16 H 4.564021 4.576834 5.226676 5.184694 1.084569 17 H 4.232783 4.639368 4.864963 4.625909 1.083223 18 H 5.526372 5.810062 6.003183 6.120560 1.082925 19 O 4.347448 4.933197 4.376950 5.045228 2.368781 20 O 2.421675 3.348626 2.731252 2.645850 3.297393 21 O 2.871297 3.857318 2.612165 3.229742 4.122874 22 H 3.652991 4.561903 3.436843 4.094576 3.808082 16 17 18 19 20 16 H 0.000000 17 H 1.764471 0.000000 18 H 1.766973 1.757818 0.000000 19 O 3.298364 2.641184 2.631565 0.000000 20 O 3.905095 2.737196 4.120259 2.753556 0.000000 21 O 4.837502 3.792931 4.814328 2.686716 1.406515 22 H 4.668073 3.568937 4.318552 1.998990 1.838662 21 22 21 O 0.000000 22 H 0.959084 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.215644 -0.172032 -1.966327 2 6 0 2.454974 -0.402027 -0.935899 3 1 0 2.642559 -1.464737 -0.839899 4 1 0 3.336821 0.148475 -0.635371 5 6 0 1.271033 -0.053441 -0.017507 6 6 0 0.038017 -0.805029 -0.500916 7 1 0 0.254082 -1.869525 -0.517582 8 1 0 -0.167614 -0.502481 -1.524053 9 6 0 -1.201784 -0.599121 0.345356 10 1 0 -1.059013 -1.068048 1.316523 11 6 0 -2.423674 -1.182655 -0.315091 12 1 0 -2.279492 -2.241956 -0.496961 13 1 0 -2.606041 -0.688727 -1.261541 14 1 0 -3.289730 -1.051355 0.320762 15 6 0 1.627976 -0.367400 1.424459 16 1 0 1.730085 -1.438778 1.558669 17 1 0 0.854224 -0.001561 2.088419 18 1 0 2.561422 0.115186 1.686214 19 8 0 1.147604 1.293586 -0.194644 20 8 0 -1.392819 0.749905 0.717896 21 8 0 -1.516631 1.538746 -0.439984 22 1 0 -0.697430 2.035676 -0.397410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5365619 1.1695837 1.0439063 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 519.6287908768 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 = 519.6139252705 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.93D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998648 0.051158 0.006459 0.006557 Ang= 5.96 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) = -462.014059706 A.U. after 19 cycles NFock= 19 Conv=0.99D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 -0.000337885 0.001083742 -0.003562919 2 6 0.002698828 -0.000419084 -0.001980946 3 1 0.001518017 -0.003931408 -0.000667785 4 1 0.003373374 0.001659112 0.000521852 5 6 -0.001380707 0.001587845 0.000079720 6 6 -0.000453796 -0.000906530 -0.002886258 7 1 0.000744558 -0.003911777 -0.001066572 8 1 -0.000784824 0.001410646 -0.002539598 9 6 0.001192628 -0.001470070 0.000578785 10 1 0.000294908 -0.001823345 0.003040042 11 6 -0.002161922 -0.000257377 -0.000218773 12 1 -0.000043508 -0.003741946 -0.001518474 13 1 -0.001547969 0.001820947 -0.003455225 14 1 -0.003853938 -0.000252623 0.002101375 15 6 0.001245767 -0.000432208 0.002472962 16 1 0.000794015 -0.004145366 0.000755107 17 1 -0.001870061 0.000711993 0.002714154 18 1 0.003420524 0.001128740 0.001720721 19 8 0.003553731 0.006323980 0.003122601 20 8 0.000616534 -0.002925130 0.012029079 21 8 -0.013063355 0.007359016 -0.006775880 22 1 0.006045081 0.001130843 -0.004463970 ------------------------------------------------------------------- Cartesian Forces: Max 0.013063355 RMS 0.003416741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014802149 RMS 0.003811834 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.31D-03 DEPred=-2.11D-03 R=-1.57D+00 Trust test=-1.57D+00 RLast= 4.89D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78043. Iteration 1 RMS(Cart)= 0.06867990 RMS(Int)= 0.01326971 Iteration 2 RMS(Cart)= 0.02306821 RMS(Int)= 0.00157647 Iteration 3 RMS(Cart)= 0.00154559 RMS(Int)= 0.00000382 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000311 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04576 0.00368 0.00811 0.00000 0.00811 2.05387 R2 2.04733 0.00417 0.00887 0.00000 0.00887 2.05620 R3 2.04494 0.00372 0.00809 0.00000 0.00809 2.05303 R4 2.90715 0.00934 0.01901 0.00000 0.01901 2.92616 R5 2.87766 0.01406 0.01887 0.00000 0.01887 2.89653 R6 2.86918 0.00880 0.01676 0.00000 0.01676 2.88594 R7 2.57800 0.00591 0.01580 0.00000 0.01580 2.59380 R8 2.05287 0.00410 0.00863 0.00000 0.00863 2.06150 R9 2.05331 0.00300 0.00714 0.00000 0.00714 2.06046 R10 2.86322 0.01080 0.01520 0.00000 0.01520 2.87841 R11 2.05576 0.00354 0.00774 0.00000 0.00774 2.06350 R12 2.84698 0.00849 0.01479 0.00000 0.01479 2.86177 R13 2.66924 0.00627 0.01570 0.00000 0.01570 2.68494 R14 2.04927 0.00398 0.00912 0.00000 0.00912 2.05839 R15 2.04666 0.00411 0.00834 0.00000 0.00834 2.05500 R16 2.04545 0.00431 0.00910 0.00000 0.00910 2.05455 R17 2.04954 0.00420 0.00887 0.00000 0.00887 2.05840 R18 2.04700 0.00331 0.00807 0.00000 0.00807 2.05507 R19 2.04643 0.00390 0.00838 0.00000 0.00838 2.05482 R20 2.65793 0.01480 0.03744 0.00000 0.03744 2.69536 R21 1.81241 0.00534 0.01671 0.00000 0.01671 1.82912 A1 1.90818 -0.00072 -0.00071 0.00000 -0.00071 1.90747 A2 1.91391 -0.00078 -0.00252 0.00000 -0.00252 1.91139 A3 1.92831 0.00060 0.00178 0.00000 0.00178 1.93009 A4 1.91059 -0.00081 -0.00121 0.00000 -0.00121 1.90939 A5 1.87823 0.00101 0.00323 0.00000 0.00323 1.88147 A6 1.92420 0.00071 -0.00052 0.00000 -0.00052 1.92368 A7 1.89842 -0.00104 -0.00014 0.00000 -0.00014 1.89828 A8 1.91684 0.00032 -0.00351 0.00000 -0.00351 1.91333 A9 1.78836 -0.00042 0.00415 0.00000 0.00415 1.79251 A10 1.97120 -0.00035 0.00203 0.00000 0.00203 1.97323 A11 1.95289 0.00336 0.00126 0.00000 0.00126 1.95415 A12 1.92705 -0.00189 -0.00371 0.00000 -0.00371 1.92333 A13 1.90441 -0.00454 -0.00127 0.00000 -0.00127 1.90315 A14 1.89096 0.00067 0.00371 0.00000 0.00371 1.89467 A15 2.00223 0.00663 -0.00254 0.00000 -0.00254 1.99969 A16 1.87134 0.00091 -0.00026 0.00000 -0.00026 1.87108 A17 1.88019 -0.00129 0.00268 0.00000 0.00268 1.88288 A18 1.91053 -0.00271 -0.00224 0.00000 -0.00224 1.90829 A19 1.90992 -0.00310 0.00495 0.00000 0.00497 1.91488 A20 1.94568 0.00383 0.00837 0.00000 0.00838 1.95406 A21 1.96901 0.00211 -0.00948 0.00000 -0.00948 1.95953 A22 1.90799 -0.00011 0.00292 0.00000 0.00293 1.91092 A23 1.76601 0.00203 -0.00370 0.00000 -0.00371 1.76231 A24 1.95611 -0.00511 -0.00372 0.00000 -0.00373 1.95238 A25 1.92201 0.00059 0.00158 0.00000 0.00158 1.92360 A26 1.92092 0.00093 0.00413 0.00000 0.00413 1.92505 A27 1.92243 0.00089 -0.00077 0.00000 -0.00077 1.92166 A28 1.89791 -0.00081 -0.00075 0.00000 -0.00075 1.89717 A29 1.90011 -0.00078 -0.00214 0.00000 -0.00214 1.89797 A30 1.90002 -0.00087 -0.00218 0.00000 -0.00218 1.89784 A31 1.92189 0.00092 0.00409 0.00000 0.00409 1.92598 A32 1.92236 0.00054 0.00221 0.00000 0.00221 1.92457 A33 1.91777 0.00086 0.00027 0.00000 0.00027 1.91803 A34 1.90183 -0.00067 -0.00161 0.00000 -0.00161 1.90023 A35 1.90620 -0.00095 -0.00220 0.00000 -0.00220 1.90400 A36 1.89341 -0.00076 -0.00293 0.00000 -0.00293 1.89048 A37 1.90755 -0.00467 -0.01319 0.00000 -0.01319 1.89436 A38 1.75062 0.00430 -0.02148 0.00000 -0.02148 1.72914 D1 0.98694 0.00138 0.00473 0.00000 0.00473 0.99167 D2 -3.13085 0.00046 0.00488 0.00000 0.00488 -3.12598 D3 -1.08274 -0.00179 0.00123 0.00000 0.00124 -1.08151 D4 -1.09520 0.00130 0.00259 0.00000 0.00259 -1.09261 D5 1.07019 0.00038 0.00274 0.00000 0.00274 1.07293 D6 3.11830 -0.00187 -0.00091 0.00000 -0.00090 3.11740 D7 3.10528 0.00127 0.00240 0.00000 0.00240 3.10768 D8 -1.01252 0.00035 0.00255 0.00000 0.00255 -1.00997 D9 1.03559 -0.00190 -0.00110 0.00000 -0.00110 1.03450 D10 0.99163 -0.00021 0.03421 0.00000 0.03421 1.02584 D11 -1.04034 0.00080 0.03316 0.00000 0.03316 -1.00718 D12 3.10263 -0.00075 0.03501 0.00000 0.03501 3.13764 D13 -1.14114 0.00035 0.03743 0.00000 0.03743 -1.10371 D14 3.11006 0.00137 0.03639 0.00000 0.03639 -3.13674 D15 0.96985 -0.00018 0.03824 0.00000 0.03824 1.00809 D16 2.95468 0.00048 0.03980 0.00000 0.03980 2.99448 D17 0.92270 0.00149 0.03876 0.00000 0.03876 0.96146 D18 -1.21751 -0.00005 0.04061 0.00000 0.04061 -1.17690 D19 -1.17683 -0.00001 0.01036 0.00000 0.01036 -1.16647 D20 3.00845 -0.00011 0.00832 0.00000 0.00832 3.01677 D21 0.92357 -0.00005 0.01040 0.00000 0.01040 0.93397 D22 0.94558 -0.00135 0.00904 0.00000 0.00904 0.95463 D23 -1.15232 -0.00145 0.00700 0.00000 0.00700 -1.14532 D24 3.04598 -0.00139 0.00908 0.00000 0.00908 3.05506 D25 -3.13634 0.00134 0.00932 0.00000 0.00932 -3.12702 D26 1.04894 0.00124 0.00728 0.00000 0.00728 1.05622 D27 -1.03594 0.00130 0.00936 0.00000 0.00936 -1.02658 D28 -1.19296 0.00373 0.05274 0.00000 0.05273 -1.14022 D29 2.97748 0.00346 0.04010 0.00000 0.04010 3.01758 D30 0.75852 0.00551 0.04597 0.00000 0.04597 0.80448 D31 0.93129 0.00133 0.05142 0.00000 0.05141 0.98270 D32 -1.18145 0.00106 0.03877 0.00000 0.03878 -1.14268 D33 2.88277 0.00311 0.04464 0.00000 0.04464 2.92741 D34 2.96061 0.00026 0.05139 0.00000 0.05139 3.01199 D35 0.84787 -0.00001 0.03875 0.00000 0.03875 0.88662 D36 -1.37110 0.00204 0.04462 0.00000 0.04462 -1.32648 D37 1.01475 -0.00114 0.00861 0.00000 0.00860 1.02335 D38 -1.07747 -0.00109 0.00590 0.00000 0.00590 -1.07157 D39 3.11064 -0.00117 0.00646 0.00000 0.00646 3.11710 D40 -1.09912 0.00033 -0.00518 0.00000 -0.00518 -1.10430 D41 3.09185 0.00038 -0.00789 0.00000 -0.00788 3.08397 D42 0.99677 0.00031 -0.00732 0.00000 -0.00732 0.98945 D43 -3.04249 0.00069 -0.00039 0.00000 -0.00039 -3.04288 D44 1.14848 0.00074 -0.00310 0.00000 -0.00310 1.14539 D45 -0.94660 0.00066 -0.00253 0.00000 -0.00253 -0.94913 D46 1.04095 0.00789 0.03643 0.00000 0.03642 1.07738 D47 3.07971 0.00635 0.03605 0.00000 0.03605 3.11576 D48 -1.17248 0.00519 0.03585 0.00000 0.03585 -1.13663 D49 -1.93633 0.00866 0.32264 0.00000 0.32264 -1.61370 Item Value Threshold Converged? Maximum Force 0.014802 0.000450 NO RMS Force 0.003812 0.000300 NO Maximum Displacement 0.560232 0.001800 NO RMS Displacement 0.084908 0.001200 NO Predicted change in Energy=-3.167784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.161238 0.211991 -2.024398 2 6 0 2.446874 -0.195872 -1.058308 3 1 0 2.652715 -1.259114 -1.163661 4 1 0 3.338707 0.310569 -0.699899 5 6 0 1.293769 -0.035856 -0.037295 6 6 0 0.041217 -0.719389 -0.597030 7 1 0 0.261089 -1.772524 -0.777646 8 1 0 -0.197855 -0.269863 -1.561202 9 6 0 -1.179834 -0.645519 0.310543 10 1 0 -0.992136 -1.208570 1.227119 11 6 0 -2.422624 -1.183456 -0.367286 12 1 0 -2.268920 -2.218988 -0.668150 13 1 0 -2.655113 -0.594383 -1.251315 14 1 0 -3.268657 -1.139495 0.314140 15 6 0 1.725996 -0.595187 1.316436 16 1 0 1.859352 -1.674520 1.255239 17 1 0 0.975121 -0.375746 2.071867 18 1 0 2.663495 -0.137849 1.623508 19 8 0 1.144663 1.326493 0.038559 20 8 0 -1.384787 0.660021 0.832322 21 8 0 -1.614914 1.552488 -0.256231 22 1 0 -0.705792 1.849679 -0.404759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086863 0.000000 3 H 1.773857 1.088096 0.000000 4 H 1.774951 1.086418 1.774701 0.000000 5 C 2.182318 1.548459 2.147510 2.177344 0.000000 6 C 2.720172 2.504802 2.726224 3.456130 1.532777 7 H 3.017160 2.709661 2.476383 3.717130 2.151875 8 H 2.451949 2.693134 3.043421 3.685921 2.145226 9 C 4.165337 3.902429 4.151893 4.727823 2.571262 10 H 4.747012 4.251532 4.359280 4.977688 2.863452 11 C 5.070018 5.016458 5.137996 5.961181 3.903518 12 H 5.232147 5.146255 5.038788 6.151841 4.225730 13 H 4.944202 5.121166 5.350009 6.086779 4.168869 14 H 6.064571 5.953262 6.104167 6.840191 4.707149 15 C 3.464411 2.513668 2.729558 2.736208 1.527173 16 H 3.795534 2.807861 2.579354 3.154621 2.162348 17 H 4.304846 3.463584 3.750108 3.706785 2.160006 18 H 3.698901 2.691176 3.004274 2.460733 2.155184 19 O 2.555647 2.283959 3.225666 2.528092 1.372582 20 O 4.575573 4.357598 4.895758 4.978073 2.900885 21 O 4.379803 4.494242 5.190491 5.126165 3.321326 22 H 3.677651 3.814539 4.638976 4.337504 2.772817 6 7 8 9 10 6 C 0.000000 7 H 1.090898 0.000000 8 H 1.090347 1.755728 0.000000 9 C 1.523192 2.128510 2.146819 0.000000 10 H 2.152821 2.430576 3.047423 1.091956 0.000000 11 C 2.517669 2.778077 2.685086 1.514383 2.142208 12 H 2.755103 2.571432 2.980930 2.149361 2.498633 13 H 2.777393 3.180662 2.497891 2.149062 3.047188 14 H 3.458611 3.748577 3.701755 2.146440 2.453742 15 C 2.552500 2.813762 3.476757 3.075419 2.787913 16 H 2.765645 2.587793 3.759987 3.344838 2.889443 17 H 2.848382 3.252777 3.819198 2.796224 2.297236 18 H 3.485013 3.769517 4.283355 4.093016 3.829779 19 O 2.409813 3.324275 2.628677 3.060407 3.522091 20 O 2.445262 3.349355 2.828859 1.420807 1.949787 21 O 2.832020 3.853176 2.651786 2.311225 3.195562 22 H 2.682368 3.767527 2.467350 2.638633 3.478204 11 12 13 14 15 11 C 0.000000 12 H 1.089252 0.000000 13 H 1.087458 1.768775 0.000000 14 H 1.087219 1.769088 1.767549 0.000000 15 C 4.515753 4.747069 5.078136 5.123224 0.000000 16 H 4.605328 4.586775 5.275406 5.241030 1.089260 17 H 4.259875 4.629151 4.926453 4.656454 1.087495 18 H 5.561040 5.823363 6.063054 6.156961 1.087362 19 O 4.380650 4.972165 4.448803 5.063046 2.379868 20 O 2.431989 3.364788 2.743866 2.656263 3.389231 21 O 2.854841 3.849861 2.584813 3.210445 4.271706 22 H 3.485517 4.366554 3.238820 4.002531 3.854020 16 17 18 19 20 16 H 0.000000 17 H 1.770751 0.000000 18 H 1.773027 1.763017 0.000000 19 O 3.316198 2.657198 2.638789 0.000000 20 O 4.019126 2.859799 4.201328 2.733562 0.000000 21 O 4.976811 3.980755 4.969451 2.784465 1.426325 22 H 4.664283 3.729834 4.406385 1.973433 1.845722 21 22 21 O 0.000000 22 H 0.967929 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.192363 0.089788 -1.997682 2 6 0 2.457688 -0.267600 -1.006144 3 1 0 2.656530 -1.336449 -1.050600 4 1 0 3.347283 0.250839 -0.659522 5 6 0 1.288280 -0.044450 -0.015984 6 6 0 0.040086 -0.747906 -0.560564 7 1 0 0.254355 -1.810815 -0.680454 8 1 0 -0.178372 -0.349154 -1.551589 9 6 0 -1.195985 -0.616380 0.319743 10 1 0 -1.029000 -1.130673 1.268419 11 6 0 -2.431151 -1.180878 -0.350378 12 1 0 -2.280790 -2.232193 -0.592452 13 1 0 -2.643272 -0.638523 -1.268758 14 1 0 -3.288569 -1.094129 0.312459 15 6 0 1.692141 -0.533307 1.373323 16 1 0 1.817607 -1.615317 1.372519 17 1 0 0.930021 -0.268053 2.102336 18 1 0 2.627885 -0.066995 1.672142 19 8 0 1.149155 1.321062 -0.016012 20 8 0 -1.399210 0.716802 0.766975 21 8 0 -1.602885 1.551086 -0.371836 22 1 0 -0.688877 1.833189 -0.519803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5255091 1.1432587 1.0245347 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 516.1598039507 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 = 516.1449029669 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010966 0.001391 0.001626 Ang= 1.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999167 -0.040194 -0.005069 -0.004925 Ang= -4.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.017776735 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000069225 0.000165393 -0.000878611 2 6 0.001218568 -0.000037054 -0.000439439 3 1 0.000444077 -0.000823616 -0.000380371 4 1 0.000801638 0.000322277 -0.000096842 5 6 -0.000852909 0.001084144 -0.000933199 6 6 0.000492798 -0.001387690 0.000250121 7 1 0.000013973 -0.000758074 -0.000693583 8 1 -0.000132637 0.000095825 -0.000703287 9 6 -0.000749244 0.000168259 0.001946127 10 1 0.000164200 -0.001050517 0.000214729 11 6 -0.000820401 -0.000873060 -0.000098518 12 1 -0.000176509 -0.000799016 -0.000342480 13 1 -0.000405134 0.000218354 -0.000654964 14 1 -0.000996835 -0.000145721 0.000307055 15 6 0.000646811 0.000426419 0.001439915 16 1 0.000113616 -0.000839639 -0.000003551 17 1 -0.000091325 0.000167829 0.000576966 18 1 0.000765147 0.000044874 0.000541058 19 8 -0.000200955 0.000554684 0.000853096 20 8 -0.001191027 0.000679531 -0.001400218 21 8 -0.000087451 -0.000057882 0.002288280 22 1 0.000974375 0.002844679 -0.001792284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844679 RMS 0.000847780 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 0.006364701 RMS 0.001157091 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00250 0.00283 0.00388 Eigenvalues --- 0.01070 0.03048 0.03532 0.04104 0.04437 Eigenvalues --- 0.04688 0.04949 0.05547 0.05551 0.05618 Eigenvalues --- 0.05673 0.05691 0.05849 0.05890 0.07571 Eigenvalues --- 0.08253 0.08566 0.12530 0.15065 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16085 0.17318 0.17838 Eigenvalues --- 0.18157 0.20797 0.21822 0.26509 0.27414 Eigenvalues --- 0.28479 0.28978 0.29176 0.30803 0.33878 Eigenvalues --- 0.33937 0.34045 0.34059 0.34104 0.34207 Eigenvalues --- 0.34236 0.34292 0.34334 0.34366 0.34435 Eigenvalues --- 0.34545 0.35681 0.41166 0.47693 0.51113 RFO step: Lambda=-6.81064252D-04 EMin= 2.29499882D-03 Quartic linear search produced a step of 0.05702. Iteration 1 RMS(Cart)= 0.05178567 RMS(Int)= 0.00123251 Iteration 2 RMS(Cart)= 0.00146291 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05387 0.00082 -0.00013 0.00117 0.00104 2.05491 R2 2.05620 0.00093 -0.00014 0.00137 0.00123 2.05743 R3 2.05303 0.00078 -0.00013 0.00107 0.00094 2.05398 R4 2.92616 0.00311 -0.00030 0.00788 0.00758 2.93374 R5 2.89653 0.00310 -0.00030 0.00827 0.00796 2.90449 R6 2.88594 0.00275 -0.00027 0.00638 0.00612 2.89205 R7 2.59380 0.00062 -0.00025 -0.00061 -0.00086 2.59294 R8 2.06150 0.00085 -0.00014 0.00126 0.00112 2.06262 R9 2.06046 0.00069 -0.00011 0.00092 0.00080 2.06126 R10 2.87841 0.00296 -0.00024 0.00727 0.00703 2.88544 R11 2.06350 0.00075 -0.00012 0.00109 0.00096 2.06446 R12 2.86177 0.00289 -0.00024 0.00660 0.00636 2.86813 R13 2.68494 0.00290 -0.00025 0.00372 0.00347 2.68840 R14 2.05839 0.00083 -0.00015 0.00111 0.00096 2.05935 R15 2.05500 0.00074 -0.00013 0.00103 0.00090 2.05590 R16 2.05455 0.00096 -0.00015 0.00144 0.00129 2.05584 R17 2.05840 0.00085 -0.00014 0.00120 0.00106 2.05946 R18 2.05507 0.00050 -0.00013 0.00042 0.00029 2.05536 R19 2.05482 0.00083 -0.00013 0.00119 0.00105 2.05587 R20 2.69536 0.00122 -0.00060 -0.00104 -0.00164 2.69373 R21 1.82912 0.00206 -0.00027 0.00126 0.00099 1.83011 A1 1.90747 -0.00041 0.00001 -0.00223 -0.00222 1.90525 A2 1.91139 -0.00039 0.00004 -0.00178 -0.00174 1.90964 A3 1.93009 0.00031 -0.00003 0.00120 0.00117 1.93127 A4 1.90939 -0.00036 0.00002 -0.00143 -0.00141 1.90797 A5 1.88147 0.00044 -0.00005 0.00195 0.00189 1.88336 A6 1.92368 0.00041 0.00001 0.00228 0.00229 1.92596 A7 1.89828 -0.00012 0.00000 0.00069 0.00069 1.89897 A8 1.91333 -0.00051 0.00006 -0.00229 -0.00224 1.91110 A9 1.79251 0.00043 -0.00007 0.00081 0.00073 1.79324 A10 1.97323 0.00083 -0.00003 0.00330 0.00327 1.97650 A11 1.95415 -0.00015 -0.00002 0.00211 0.00209 1.95624 A12 1.92333 -0.00052 0.00006 -0.00491 -0.00485 1.91848 A13 1.90315 -0.00036 0.00002 -0.00106 -0.00105 1.90209 A14 1.89467 -0.00044 -0.00006 -0.00110 -0.00116 1.89351 A15 1.99969 0.00158 0.00004 0.00833 0.00836 2.00806 A16 1.87108 0.00002 0.00000 -0.00420 -0.00420 1.86688 A17 1.88288 -0.00026 -0.00004 0.00048 0.00042 1.88330 A18 1.90829 -0.00064 0.00004 -0.00323 -0.00319 1.90510 A19 1.91488 -0.00048 -0.00008 -0.00797 -0.00806 1.90682 A20 1.95406 0.00031 -0.00013 0.00167 0.00150 1.95556 A21 1.95953 0.00042 0.00015 0.00637 0.00651 1.96604 A22 1.91092 -0.00030 -0.00005 -0.00637 -0.00643 1.90449 A23 1.76231 0.00020 0.00006 0.00407 0.00415 1.76646 A24 1.95238 -0.00021 0.00006 0.00165 0.00168 1.95407 A25 1.92360 0.00029 -0.00003 0.00121 0.00119 1.92478 A26 1.92505 0.00028 -0.00007 0.00094 0.00087 1.92592 A27 1.92166 0.00049 0.00001 0.00277 0.00278 1.92443 A28 1.89717 -0.00032 0.00001 -0.00183 -0.00182 1.89535 A29 1.89797 -0.00039 0.00003 -0.00168 -0.00165 1.89632 A30 1.89784 -0.00038 0.00003 -0.00154 -0.00151 1.89634 A31 1.92598 -0.00010 -0.00007 -0.00099 -0.00106 1.92492 A32 1.92457 0.00030 -0.00004 0.00140 0.00137 1.92593 A33 1.91803 0.00053 0.00000 0.00271 0.00271 1.92074 A34 1.90023 -0.00010 0.00003 -0.00029 -0.00027 1.89996 A35 1.90400 -0.00027 0.00004 -0.00150 -0.00147 1.90253 A36 1.89048 -0.00039 0.00005 -0.00139 -0.00135 1.88913 A37 1.89436 0.00636 0.00021 0.01886 0.01907 1.91344 A38 1.72914 0.00494 0.00034 0.02666 0.02700 1.75614 D1 0.99167 -0.00024 -0.00008 -0.00685 -0.00693 0.98474 D2 -3.12598 0.00037 -0.00008 -0.00378 -0.00386 -3.12983 D3 -1.08151 -0.00023 -0.00002 -0.00999 -0.01001 -1.09152 D4 -1.09261 -0.00020 -0.00004 -0.00603 -0.00607 -1.09868 D5 1.07293 0.00042 -0.00004 -0.00296 -0.00300 1.06993 D6 3.11740 -0.00019 0.00001 -0.00917 -0.00915 3.10824 D7 3.10768 -0.00026 -0.00004 -0.00679 -0.00683 3.10085 D8 -1.00997 0.00036 -0.00004 -0.00371 -0.00375 -1.01373 D9 1.03450 -0.00025 0.00002 -0.00992 -0.00991 1.02459 D10 1.02584 -0.00038 -0.00055 0.01325 0.01270 1.03855 D11 -1.00718 0.00003 -0.00053 0.01945 0.01892 -0.98826 D12 3.13764 0.00010 -0.00056 0.01873 0.01817 -3.12737 D13 -1.10371 -0.00019 -0.00060 0.01348 0.01288 -1.09084 D14 -3.13674 0.00023 -0.00058 0.01967 0.01909 -3.11765 D15 1.00809 0.00029 -0.00061 0.01895 0.01834 1.02643 D16 2.99448 -0.00001 -0.00064 0.01576 0.01512 3.00960 D17 0.96146 0.00040 -0.00062 0.02196 0.02133 0.98279 D18 -1.17690 0.00046 -0.00065 0.02124 0.02058 -1.15632 D19 -1.16647 -0.00008 -0.00017 -0.02074 -0.02090 -1.18737 D20 3.01677 -0.00009 -0.00013 -0.02064 -0.02076 2.99600 D21 0.93397 -0.00013 -0.00017 -0.02149 -0.02166 0.91231 D22 0.95463 -0.00004 -0.00015 -0.01926 -0.01940 0.93523 D23 -1.14532 -0.00006 -0.00011 -0.01916 -0.01927 -1.16459 D24 3.05506 -0.00009 -0.00015 -0.02001 -0.02016 3.03490 D25 -3.12702 -0.00003 -0.00015 -0.01782 -0.01798 3.13819 D26 1.05622 -0.00004 -0.00012 -0.01772 -0.01784 1.03838 D27 -1.02658 -0.00008 -0.00015 -0.01858 -0.01874 -1.04532 D28 -1.14022 -0.00029 -0.00085 0.04319 0.04235 -1.09788 D29 3.01758 0.00022 -0.00064 0.05570 0.05506 3.07264 D30 0.80448 -0.00010 -0.00074 0.04696 0.04621 0.85069 D31 0.98270 0.00010 -0.00083 0.04768 0.04687 1.02957 D32 -1.14268 0.00061 -0.00062 0.06020 0.05958 -1.08309 D33 2.92741 0.00030 -0.00072 0.05146 0.05073 2.97814 D34 3.01199 -0.00035 -0.00082 0.04124 0.04043 3.05243 D35 0.88662 0.00016 -0.00062 0.05376 0.05314 0.93976 D36 -1.32648 -0.00015 -0.00072 0.04502 0.04429 -1.28219 D37 1.02335 -0.00044 -0.00014 -0.00951 -0.00965 1.01370 D38 -1.07157 -0.00041 -0.00009 -0.00862 -0.00871 -1.08028 D39 3.11710 -0.00043 -0.00010 -0.00907 -0.00917 3.10793 D40 -1.10430 0.00018 0.00008 0.00390 0.00398 -1.10031 D41 3.08397 0.00021 0.00013 0.00480 0.00493 3.08890 D42 0.98945 0.00019 0.00012 0.00435 0.00446 0.99392 D43 -3.04288 0.00021 0.00001 0.00174 0.00175 -3.04113 D44 1.14539 0.00024 0.00005 0.00264 0.00269 1.14807 D45 -0.94913 0.00022 0.00004 0.00219 0.00223 -0.94690 D46 1.07738 0.00054 -0.00058 0.04309 0.04250 1.11988 D47 3.11576 0.00028 -0.00058 0.03881 0.03824 -3.12919 D48 -1.13663 -0.00004 -0.00057 0.03435 0.03377 -1.10286 D49 -1.61370 -0.00152 -0.00518 -0.08232 -0.08750 -1.70119 Item Value Threshold Converged? Maximum Force 0.006365 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.253913 0.001800 NO RMS Displacement 0.052052 0.001200 NO Predicted change in Energy=-3.561802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.177549 0.223272 -2.014660 2 6 0 2.463746 -0.200431 -1.054956 3 1 0 2.661371 -1.263941 -1.178487 4 1 0 3.363133 0.293103 -0.695904 5 6 0 1.314203 -0.045179 -0.023158 6 6 0 0.046636 -0.703381 -0.590948 7 1 0 0.249158 -1.759069 -0.780329 8 1 0 -0.179320 -0.244822 -1.554509 9 6 0 -1.185248 -0.615415 0.306928 10 1 0 -0.991715 -1.153524 1.237769 11 6 0 -2.417881 -1.200046 -0.358191 12 1 0 -2.243596 -2.241440 -0.627821 13 1 0 -2.660250 -0.643772 -1.261195 14 1 0 -3.268779 -1.153469 0.318073 15 6 0 1.750638 -0.634140 1.320271 16 1 0 1.851913 -1.716515 1.243372 17 1 0 1.017963 -0.403398 2.090286 18 1 0 2.705978 -0.209365 1.621039 19 8 0 1.184876 1.316682 0.083312 20 8 0 -1.416648 0.701835 0.791919 21 8 0 -1.709964 1.569656 -0.300227 22 1 0 -0.840157 1.968272 -0.450032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087412 0.000000 3 H 1.773435 1.088746 0.000000 4 H 1.774712 1.086918 1.774751 0.000000 5 C 2.187124 1.552469 2.152911 2.182919 0.000000 6 C 2.725148 2.512107 2.737931 3.464556 1.536991 7 H 3.028521 2.721979 2.494484 3.730331 2.155237 8 H 2.446565 2.690227 3.041303 3.684500 2.148373 9 C 4.171519 3.916899 4.174149 4.745403 2.584837 10 H 4.745323 4.255019 4.381269 4.979610 2.852301 11 C 5.087995 5.031400 5.145460 5.980272 3.921022 12 H 5.248299 5.148517 5.031644 6.153369 4.224585 13 H 4.972300 5.147273 5.358274 6.121963 4.205631 14 H 6.082725 5.971208 6.117072 6.863160 4.727417 15 C 3.469751 2.517604 2.733107 2.743151 1.530409 16 H 3.805730 2.820490 2.593346 3.175396 2.164854 17 H 4.311373 3.467569 3.758484 3.707801 2.163960 18 H 3.699286 2.686951 2.991900 2.460193 2.160411 19 O 2.565625 2.287530 3.229827 2.529762 1.372124 20 O 4.585211 4.391183 4.937308 5.022647 2.946172 21 O 4.456992 4.595941 5.282914 5.246185 3.439483 22 H 3.820946 3.998122 4.820637 4.531478 2.979509 6 7 8 9 10 6 C 0.000000 7 H 1.091493 0.000000 8 H 1.090772 1.753822 0.000000 9 C 1.526911 2.132509 2.148064 0.000000 10 H 2.150583 2.445234 3.046726 1.092466 0.000000 11 C 2.524816 2.757499 2.711970 1.517748 2.140841 12 H 2.759012 2.543573 3.017692 2.153558 2.496236 13 H 2.789268 3.152741 2.529863 2.153008 3.047733 14 H 3.467113 3.734852 3.725178 2.151912 2.455781 15 C 2.561479 2.816457 3.484347 3.105905 2.792323 16 H 2.765898 2.581860 3.757649 3.363584 2.898829 17 H 2.867487 3.266395 3.839683 2.842439 2.308307 18 H 3.494143 3.768834 4.290724 4.127155 3.835527 19 O 2.414719 3.328916 2.642306 3.066022 3.488873 20 O 2.455230 3.361982 2.816534 1.422642 1.954919 21 O 2.887362 3.892180 2.684850 2.327767 3.208897 22 H 2.818509 3.897278 2.560148 2.714317 3.552078 11 12 13 14 15 11 C 0.000000 12 H 1.089760 0.000000 13 H 1.087934 1.768419 0.000000 14 H 1.087902 1.769010 1.767536 0.000000 15 C 4.529242 4.725715 5.110773 5.144770 0.000000 16 H 4.589432 4.533222 5.270982 5.233993 1.089819 17 H 4.293566 4.626475 4.981913 4.698883 1.087648 18 H 5.581463 5.803876 6.106749 6.187630 1.087919 19 O 4.416865 4.992029 4.520627 5.098215 2.378205 20 O 2.437698 3.370812 2.751814 2.664033 3.477886 21 O 2.859328 3.862193 2.593408 3.198063 4.411179 22 H 3.540606 4.441050 3.285347 4.029077 4.076609 16 17 18 19 20 16 H 0.000000 17 H 1.771162 0.000000 18 H 1.773008 1.762735 0.000000 19 O 3.315261 2.648486 2.647107 0.000000 20 O 4.090931 2.972310 4.302763 2.765517 0.000000 21 O 5.086117 4.129053 5.133880 2.931074 1.425458 22 H 4.867496 3.940894 4.648281 2.193122 1.865114 21 22 21 O 0.000000 22 H 0.968453 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.187180 0.208839 -2.005659 2 6 0 2.471638 -0.191525 -1.035475 3 1 0 2.683209 -1.254801 -1.135725 4 1 0 3.362277 0.320409 -0.680403 5 6 0 1.312864 -0.029483 -0.015109 6 6 0 0.057612 -0.714894 -0.578044 7 1 0 0.274458 -1.771638 -0.744255 8 1 0 -0.167012 -0.279014 -1.552382 9 6 0 -1.181703 -0.623887 0.309242 10 1 0 -0.988285 -1.140367 1.252279 11 6 0 -2.402227 -1.237307 -0.352269 12 1 0 -2.213213 -2.281756 -0.599201 13 1 0 -2.644900 -0.702704 -1.268188 14 1 0 -3.258487 -1.187476 0.316959 15 6 0 1.746810 -0.585329 1.343154 16 1 0 1.861936 -1.667708 1.289242 17 1 0 1.005820 -0.347995 2.103144 18 1 0 2.694661 -0.142631 1.641758 19 8 0 1.166039 1.332558 0.062421 20 8 0 -1.432770 0.700041 0.765413 21 8 0 -1.728851 1.541593 -0.346368 22 1 0 -0.862953 1.947847 -0.498287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5056712 1.1159689 0.9978029 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 512.5646566963 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 = 512.5498143549 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.08D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.015163 -0.003045 -0.009863 Ang= -2.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.017566920 A.U. after 17 cycles NFock= 17 Conv=0.87D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000114710 0.000203781 -0.000419242 2 6 -0.000277273 -0.000239092 -0.000142692 3 1 0.000247559 -0.000552434 -0.000080581 4 1 0.000336828 0.000198694 0.000155089 5 6 0.000044285 0.001788796 0.000809666 6 6 -0.000093698 0.000442798 0.000176899 7 1 -0.000005057 -0.000510929 -0.000182830 8 1 -0.000164878 0.000474346 -0.000512017 9 6 0.000574630 -0.000170058 -0.000596860 10 1 -0.000176591 0.000473852 0.000653809 11 6 0.000009250 0.000022610 -0.000264354 12 1 0.000043902 -0.000371156 -0.000067335 13 1 -0.000275792 0.000096501 -0.000514713 14 1 -0.000414843 0.000091555 0.000262483 15 6 -0.000147340 -0.000864853 -0.000242840 16 1 0.000127022 -0.000719375 0.000422336 17 1 -0.000321963 0.000068453 0.000461649 18 1 0.000330594 0.000166063 0.000110316 19 8 -0.002337080 0.000802186 -0.001412657 20 8 0.000104704 0.000453505 0.000441674 21 8 0.002339223 -0.000709098 0.000234589 22 1 0.000171225 -0.001146144 0.000707611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339223 RMS 0.000633023 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 0.003364943 RMS 0.001071530 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.10D-04 DEPred=-3.56D-04 R=-5.89D-01 Trust test=-5.89D-01 RLast= 2.06D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64336. Iteration 1 RMS(Cart)= 0.03345417 RMS(Int)= 0.00050400 Iteration 2 RMS(Cart)= 0.00059258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00048 -0.00067 0.00000 -0.00067 2.05424 R2 2.05743 0.00059 -0.00079 0.00000 -0.00079 2.05664 R3 2.05398 0.00042 -0.00061 0.00000 -0.00061 2.05337 R4 2.93374 0.00050 -0.00487 0.00000 -0.00487 2.92887 R5 2.90449 -0.00150 -0.00512 0.00000 -0.00512 2.89937 R6 2.89205 0.00118 -0.00393 0.00000 -0.00393 2.88812 R7 2.59294 0.00091 0.00056 0.00000 0.00056 2.59350 R8 2.06262 0.00052 -0.00072 0.00000 -0.00072 2.06190 R9 2.06126 0.00069 -0.00052 0.00000 -0.00052 2.06074 R10 2.88544 -0.00149 -0.00452 0.00000 -0.00452 2.88092 R11 2.06446 0.00029 -0.00062 0.00000 -0.00062 2.06384 R12 2.86813 0.00084 -0.00409 0.00000 -0.00409 2.86404 R13 2.68840 -0.00125 -0.00223 0.00000 -0.00223 2.68617 R14 2.05935 0.00038 -0.00062 0.00000 -0.00062 2.05873 R15 2.05590 0.00054 -0.00058 0.00000 -0.00058 2.05532 R16 2.05584 0.00049 -0.00083 0.00000 -0.00083 2.05501 R17 2.05946 0.00070 -0.00068 0.00000 -0.00068 2.05878 R18 2.05536 0.00056 -0.00019 0.00000 -0.00019 2.05517 R19 2.05587 0.00038 -0.00068 0.00000 -0.00068 2.05519 R20 2.69373 -0.00237 0.00105 0.00000 0.00105 2.69478 R21 1.83011 -0.00043 -0.00064 0.00000 -0.00064 1.82947 A1 1.90525 -0.00003 0.00143 0.00000 0.00143 1.90668 A2 1.90964 0.00001 0.00112 0.00000 0.00112 1.91077 A3 1.93127 0.00000 -0.00076 0.00000 -0.00076 1.93051 A4 1.90797 -0.00007 0.00091 0.00000 0.00091 1.90888 A5 1.88336 0.00018 -0.00122 0.00000 -0.00122 1.88214 A6 1.92596 -0.00008 -0.00147 0.00000 -0.00147 1.92449 A7 1.89897 0.00035 -0.00044 0.00000 -0.00044 1.89853 A8 1.91110 -0.00041 0.00144 0.00000 0.00144 1.91254 A9 1.79324 0.00040 -0.00047 0.00000 -0.00047 1.79278 A10 1.97650 0.00027 -0.00210 0.00000 -0.00211 1.97439 A11 1.95624 -0.00169 -0.00135 0.00000 -0.00135 1.95489 A12 1.91848 0.00110 0.00312 0.00000 0.00312 1.92160 A13 1.90209 0.00216 0.00068 0.00000 0.00068 1.90277 A14 1.89351 -0.00012 0.00075 0.00000 0.00075 1.89426 A15 2.00806 -0.00336 -0.00538 0.00000 -0.00538 2.00268 A16 1.86688 -0.00046 0.00270 0.00000 0.00271 1.86958 A17 1.88330 0.00084 -0.00027 0.00000 -0.00027 1.88303 A18 1.90510 0.00111 0.00205 0.00000 0.00205 1.90715 A19 1.90682 0.00160 0.00519 0.00000 0.00519 1.91201 A20 1.95556 -0.00004 -0.00096 0.00000 -0.00096 1.95460 A21 1.96604 -0.00332 -0.00419 0.00000 -0.00419 1.96185 A22 1.90449 -0.00052 0.00414 0.00000 0.00414 1.90863 A23 1.76646 -0.00061 -0.00267 0.00000 -0.00268 1.76378 A24 1.95407 0.00289 -0.00108 0.00000 -0.00108 1.95299 A25 1.92478 -0.00005 -0.00076 0.00000 -0.00076 1.92402 A26 1.92592 0.00035 -0.00056 0.00000 -0.00056 1.92536 A27 1.92443 -0.00003 -0.00179 0.00000 -0.00179 1.92265 A28 1.89535 -0.00014 0.00117 0.00000 0.00117 1.89652 A29 1.89632 0.00001 0.00106 0.00000 0.00106 1.89738 A30 1.89634 -0.00014 0.00097 0.00000 0.00097 1.89730 A31 1.92492 0.00069 0.00068 0.00000 0.00068 1.92560 A32 1.92593 0.00002 -0.00088 0.00000 -0.00088 1.92506 A33 1.92074 -0.00014 -0.00174 0.00000 -0.00174 1.91900 A34 1.89996 -0.00032 0.00017 0.00000 0.00017 1.90013 A35 1.90253 -0.00022 0.00094 0.00000 0.00094 1.90348 A36 1.88913 -0.00004 0.00087 0.00000 0.00087 1.89000 A37 1.91344 -0.00274 -0.01227 0.00000 -0.01227 1.90116 A38 1.75614 -0.00223 -0.01737 0.00000 -0.01737 1.73877 D1 0.98474 -0.00060 0.00446 0.00000 0.00446 0.98920 D2 -3.12983 -0.00030 0.00248 0.00000 0.00248 -3.12735 D3 -1.09152 0.00098 0.00644 0.00000 0.00644 -1.08508 D4 -1.09868 -0.00067 0.00391 0.00000 0.00391 -1.09477 D5 1.06993 -0.00037 0.00193 0.00000 0.00193 1.07186 D6 3.10824 0.00091 0.00589 0.00000 0.00589 3.11413 D7 3.10085 -0.00065 0.00439 0.00000 0.00439 3.10524 D8 -1.01373 -0.00035 0.00241 0.00000 0.00241 -1.01131 D9 1.02459 0.00093 0.00637 0.00000 0.00637 1.03096 D10 1.03855 -0.00001 -0.00817 0.00000 -0.00817 1.03037 D11 -0.98826 -0.00057 -0.01217 0.00000 -0.01217 -1.00043 D12 -3.12737 0.00041 -0.01169 0.00000 -0.01169 -3.13906 D13 -1.09084 0.00008 -0.00828 0.00000 -0.00829 -1.09912 D14 -3.11765 -0.00048 -0.01228 0.00000 -0.01228 -3.12993 D15 1.02643 0.00050 -0.01180 0.00000 -0.01180 1.01463 D16 3.00960 -0.00024 -0.00973 0.00000 -0.00973 2.99988 D17 0.98279 -0.00080 -0.01372 0.00000 -0.01372 0.96907 D18 -1.15632 0.00018 -0.01324 0.00000 -0.01324 -1.16956 D19 -1.18737 0.00015 0.01344 0.00000 0.01344 -1.17392 D20 2.99600 0.00009 0.01336 0.00000 0.01336 3.00936 D21 0.91231 0.00022 0.01393 0.00000 0.01393 0.92624 D22 0.93523 0.00049 0.01248 0.00000 0.01248 0.94771 D23 -1.16459 0.00043 0.01239 0.00000 0.01239 -1.15219 D24 3.03490 0.00056 0.01297 0.00000 0.01297 3.04787 D25 3.13819 -0.00069 0.01156 0.00000 0.01157 -3.13343 D26 1.03838 -0.00074 0.01148 0.00000 0.01148 1.04986 D27 -1.04532 -0.00061 0.01205 0.00000 0.01206 -1.03326 D28 -1.09788 -0.00113 -0.02725 0.00000 -0.02725 -1.12512 D29 3.07264 -0.00155 -0.03542 0.00000 -0.03542 3.03722 D30 0.85069 -0.00272 -0.02973 0.00000 -0.02972 0.82097 D31 1.02957 0.00004 -0.03016 0.00000 -0.03016 0.99941 D32 -1.08309 -0.00038 -0.03833 0.00000 -0.03833 -1.12143 D33 2.97814 -0.00155 -0.03264 0.00000 -0.03264 2.94551 D34 3.05243 0.00053 -0.02601 0.00000 -0.02602 3.02641 D35 0.93976 0.00011 -0.03419 0.00000 -0.03419 0.90557 D36 -1.28219 -0.00106 -0.02850 0.00000 -0.02849 -1.31068 D37 1.01370 0.00132 0.00621 0.00000 0.00621 1.01991 D38 -1.08028 0.00130 0.00560 0.00000 0.00560 -1.07468 D39 3.10793 0.00128 0.00590 0.00000 0.00590 3.11383 D40 -1.10031 -0.00032 -0.00256 0.00000 -0.00256 -1.10288 D41 3.08890 -0.00034 -0.00317 0.00000 -0.00317 3.08573 D42 0.99392 -0.00036 -0.00287 0.00000 -0.00287 0.99104 D43 -3.04113 -0.00083 -0.00112 0.00000 -0.00112 -3.04226 D44 1.14807 -0.00085 -0.00173 0.00000 -0.00173 1.14634 D45 -0.94690 -0.00087 -0.00143 0.00000 -0.00143 -0.94834 D46 1.11988 -0.00244 -0.02734 0.00000 -0.02734 1.09253 D47 -3.12919 -0.00234 -0.02460 0.00000 -0.02460 3.12939 D48 -1.10286 -0.00206 -0.02172 0.00000 -0.02172 -1.12458 D49 -1.70119 0.00076 0.05629 0.00000 0.05629 -1.64490 Item Value Threshold Converged? Maximum Force 0.003365 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.165193 0.001800 NO RMS Displacement 0.033479 0.001200 NO Predicted change in Energy=-7.069015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.166912 0.215923 -2.021015 2 6 0 2.452828 -0.197558 -1.057178 3 1 0 2.655743 -1.260940 -1.168986 4 1 0 3.347393 0.304300 -0.698592 5 6 0 1.301056 -0.039173 -0.032242 6 6 0 0.043087 -0.713744 -0.594809 7 1 0 0.256773 -1.767835 -0.778527 8 1 0 -0.191357 -0.260987 -1.558778 9 6 0 -1.181838 -0.634889 0.309347 10 1 0 -0.992013 -1.189109 1.231069 11 6 0 -2.421037 -1.189606 -0.364201 12 1 0 -2.259906 -2.227357 -0.653983 13 1 0 -2.657133 -0.612122 -1.255103 14 1 0 -3.268841 -1.144760 0.315352 15 6 0 1.734912 -0.609023 1.317878 16 1 0 1.856838 -1.689575 1.251071 17 1 0 0.990487 -0.385421 2.078534 18 1 0 2.678911 -0.163254 1.622743 19 8 0 1.158989 1.323114 0.054501 20 8 0 -1.396322 0.674968 0.818095 21 8 0 -1.649136 1.558944 -0.271947 22 1 0 -0.752740 1.893014 -0.420678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087059 0.000000 3 H 1.773707 1.088328 0.000000 4 H 1.774866 1.086597 1.774720 0.000000 5 C 2.184032 1.549889 2.149436 2.179332 0.000000 6 C 2.721944 2.507406 2.730398 3.459137 1.534280 7 H 3.021209 2.714051 2.482832 3.721836 2.153077 8 H 2.450008 2.692089 3.042667 3.685407 2.146348 9 C 4.167564 3.907614 4.159859 4.734126 2.576106 10 H 4.746470 4.252785 4.367098 4.978384 2.859454 11 C 5.076398 5.021846 5.140667 5.968112 3.909945 12 H 5.237854 5.147088 5.036148 6.152486 4.225537 13 H 4.954159 5.130569 5.353039 6.099498 4.182215 14 H 6.071036 5.959742 6.108801 6.848534 4.714563 15 C 3.466319 2.515074 2.730827 2.738687 1.528327 16 H 3.799160 2.812354 2.584308 3.162037 2.163242 17 H 4.307191 3.465029 3.753132 3.707176 2.161416 18 H 3.699039 2.689659 2.999867 2.460502 2.157048 19 O 2.559208 2.285234 3.227155 2.528684 1.372418 20 O 4.579072 4.369657 4.910749 4.994053 2.917005 21 O 4.407399 4.530783 5.223830 5.169281 3.363788 22 H 3.728013 3.879599 4.703738 4.405944 2.846455 6 7 8 9 10 6 C 0.000000 7 H 1.091110 0.000000 8 H 1.090499 1.755050 0.000000 9 C 1.524518 2.129938 2.147264 0.000000 10 H 2.152030 2.435747 3.047245 1.092138 0.000000 11 C 2.520224 2.770682 2.694590 1.515583 2.141727 12 H 2.756501 2.561317 2.994020 2.150858 2.497785 13 H 2.781636 3.170748 2.509096 2.150469 3.047390 14 H 3.461652 3.743627 3.710030 2.148392 2.454475 15 C 2.555701 2.814720 3.479481 3.086297 2.789293 16 H 2.765721 2.585652 3.759151 3.351530 2.892545 17 H 2.855194 3.257638 3.826523 2.812695 2.300961 18 H 3.488287 3.769287 4.286032 4.105220 3.831641 19 O 2.411562 3.325942 2.633530 3.062383 3.510325 20 O 2.448819 3.353984 2.824443 1.421461 1.951613 21 O 2.851835 3.867372 2.663306 2.317147 3.200416 22 H 2.731089 3.814313 2.500029 2.665962 3.504997 11 12 13 14 15 11 C 0.000000 12 H 1.089433 0.000000 13 H 1.087628 1.768648 0.000000 14 H 1.087462 1.769061 1.767545 0.000000 15 C 4.520882 4.739810 5.090215 5.131239 0.000000 16 H 4.599922 4.567933 5.274253 5.238795 1.089459 17 H 4.272255 4.628654 4.946682 4.671968 1.087550 18 H 5.568735 5.816865 6.079214 6.168337 1.087561 19 O 4.393820 4.979622 4.474705 5.075837 2.379277 20 O 2.434029 3.366939 2.746706 2.659039 3.420970 21 O 2.856373 3.854227 2.587698 3.205991 4.321967 22 H 3.505559 4.393567 3.255562 4.012552 3.933342 16 17 18 19 20 16 H 0.000000 17 H 1.770898 0.000000 18 H 1.773020 1.762917 0.000000 19 O 3.315881 2.654090 2.641749 0.000000 20 O 4.044945 2.899998 4.237640 2.744591 0.000000 21 O 5.016404 4.033972 5.028698 2.836856 1.426016 22 H 4.737044 3.804756 4.492220 2.050680 1.852672 21 22 21 O 0.000000 22 H 0.968116 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.190587 0.132982 -2.001186 2 6 0 2.462784 -0.240264 -1.017167 3 1 0 2.666280 -1.307433 -1.081969 4 1 0 3.352752 0.275751 -0.667342 5 6 0 1.297094 -0.039150 -0.015730 6 6 0 0.046423 -0.736074 -0.567214 7 1 0 0.261692 -1.796944 -0.704092 8 1 0 -0.174270 -0.323608 -1.552279 9 6 0 -1.190814 -0.619407 0.315844 10 1 0 -1.014243 -1.134987 1.262292 11 6 0 -2.421075 -1.201188 -0.351224 12 1 0 -2.256876 -2.250114 -0.595471 13 1 0 -2.644319 -0.661072 -1.268487 14 1 0 -3.278153 -1.127934 0.314078 15 6 0 1.711736 -0.552659 1.362735 16 1 0 1.833613 -1.635090 1.342481 17 1 0 0.957066 -0.297470 2.103084 18 1 0 2.651826 -0.094927 1.661901 19 8 0 1.155051 1.325607 0.012482 20 8 0 -1.411147 0.710487 0.766828 21 8 0 -1.648081 1.548579 -0.362325 22 1 0 -0.749419 1.875912 -0.512349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5179053 1.1334855 1.0148730 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 514.8495617557 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 = 514.8346769009 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005607 -0.001117 -0.003536 Ang= -0.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.009556 0.001927 0.006327 Ang= 1.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.017894768 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002737 0.000180792 -0.000715414 2 6 0.000665864 -0.000111139 -0.000326005 3 1 0.000375475 -0.000726894 -0.000275720 4 1 0.000636017 0.000277189 -0.000007548 5 6 -0.000548735 0.001381008 -0.000300326 6 6 0.000284250 -0.000712941 0.000248807 7 1 -0.000003103 -0.000674859 -0.000512559 8 1 -0.000144515 0.000239739 -0.000630804 9 6 -0.000233125 0.000058358 0.001011487 10 1 0.000053915 -0.000500962 0.000382752 11 6 -0.000515301 -0.000551112 -0.000147711 12 1 -0.000095081 -0.000647106 -0.000241134 13 1 -0.000359827 0.000170336 -0.000607052 14 1 -0.000788983 -0.000064928 0.000292424 15 6 0.000363853 -0.000038302 0.000821673 16 1 0.000112843 -0.000797223 0.000155857 17 1 -0.000180893 0.000124936 0.000538238 18 1 0.000608078 0.000085767 0.000384809 19 8 -0.001180562 0.000688809 0.000011415 20 8 -0.000757393 0.000566703 -0.000810092 21 8 0.001122632 -0.000287079 0.001608712 22 1 0.000581853 0.001338908 -0.000881812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608712 RMS 0.000588763 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 0.002900633 RMS 0.000719693 Search for a local minimum. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00230 0.00245 0.00387 0.00439 Eigenvalues --- 0.01750 0.02845 0.03977 0.04164 0.04482 Eigenvalues --- 0.04827 0.05269 0.05542 0.05551 0.05618 Eigenvalues --- 0.05667 0.05684 0.05842 0.05921 0.07559 Eigenvalues --- 0.08596 0.09077 0.12766 0.13092 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16047 0.17750 0.18076 Eigenvalues --- 0.19584 0.20756 0.24973 0.26270 0.27211 Eigenvalues --- 0.28432 0.28939 0.30230 0.31057 0.33879 Eigenvalues --- 0.33937 0.34051 0.34076 0.34118 0.34211 Eigenvalues --- 0.34282 0.34325 0.34346 0.34379 0.34438 Eigenvalues --- 0.34944 0.38024 0.42059 0.47847 0.50912 RFO step: Lambda=-3.70516017D-04 EMin= 2.23280863D-03 Quartic linear search produced a step of -0.00653. Iteration 1 RMS(Cart)= 0.02580708 RMS(Int)= 0.00025978 Iteration 2 RMS(Cart)= 0.00043146 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05424 0.00070 0.00000 0.00118 0.00117 2.05542 R2 2.05664 0.00081 0.00000 0.00147 0.00147 2.05811 R3 2.05337 0.00065 0.00000 0.00104 0.00104 2.05441 R4 2.92887 0.00216 -0.00002 0.00839 0.00837 2.93724 R5 2.89937 0.00127 -0.00002 0.00691 0.00689 2.90626 R6 2.88812 0.00217 -0.00001 0.00730 0.00729 2.89541 R7 2.59350 0.00081 0.00000 -0.00102 -0.00102 2.59248 R8 2.06190 0.00074 0.00000 0.00136 0.00136 2.06326 R9 2.06074 0.00069 0.00000 0.00106 0.00105 2.06180 R10 2.88092 0.00116 -0.00002 0.00533 0.00531 2.88623 R11 2.06384 0.00059 0.00000 0.00102 0.00102 2.06486 R12 2.86404 0.00215 -0.00001 0.00734 0.00732 2.87136 R13 2.68617 0.00132 -0.00001 0.00157 0.00156 2.68773 R14 2.05873 0.00066 0.00000 0.00097 0.00097 2.05970 R15 2.05532 0.00067 0.00000 0.00112 0.00111 2.05643 R16 2.05501 0.00080 0.00000 0.00146 0.00146 2.05647 R17 2.05878 0.00080 0.00000 0.00132 0.00132 2.06010 R18 2.05517 0.00053 0.00000 0.00041 0.00041 2.05558 R19 2.05519 0.00067 0.00000 0.00114 0.00113 2.05633 R20 2.69478 -0.00021 0.00000 -0.00581 -0.00581 2.68897 R21 1.82947 0.00114 0.00000 0.00009 0.00009 1.82957 A1 1.90668 -0.00027 0.00001 -0.00250 -0.00249 1.90418 A2 1.91077 -0.00025 0.00000 -0.00192 -0.00192 1.90885 A3 1.93051 0.00020 0.00000 0.00123 0.00122 1.93174 A4 1.90888 -0.00026 0.00000 -0.00172 -0.00172 1.90717 A5 1.88214 0.00035 0.00000 0.00236 0.00235 1.88449 A6 1.92449 0.00024 -0.00001 0.00253 0.00252 1.92701 A7 1.89853 0.00009 0.00000 0.00133 0.00132 1.89985 A8 1.91254 -0.00052 0.00001 -0.00146 -0.00146 1.91108 A9 1.79278 0.00047 0.00000 0.00241 0.00241 1.79518 A10 1.97439 0.00066 -0.00001 0.00353 0.00352 1.97792 A11 1.95489 -0.00085 0.00000 -0.00207 -0.00208 1.95282 A12 1.92160 0.00010 0.00001 -0.00382 -0.00381 1.91780 A13 1.90277 0.00078 0.00000 0.00652 0.00648 1.90925 A14 1.89426 -0.00031 0.00000 -0.00630 -0.00630 1.88796 A15 2.00268 -0.00061 -0.00002 0.00336 0.00330 2.00598 A16 1.86958 -0.00021 0.00001 -0.00297 -0.00294 1.86664 A17 1.88303 0.00026 0.00000 0.00543 0.00538 1.88841 A18 1.90715 0.00011 0.00001 -0.00635 -0.00635 1.90081 A19 1.91201 0.00040 0.00002 -0.00358 -0.00356 1.90845 A20 1.95460 0.00022 0.00000 0.00216 0.00216 1.95676 A21 1.96185 -0.00129 -0.00002 -0.00286 -0.00289 1.95896 A22 1.90863 -0.00045 0.00001 -0.00445 -0.00444 1.90419 A23 1.76378 -0.00010 -0.00001 0.00298 0.00297 1.76675 A24 1.95299 0.00118 0.00000 0.00537 0.00537 1.95836 A25 1.92402 0.00017 0.00000 0.00119 0.00118 1.92520 A26 1.92536 0.00031 0.00000 0.00132 0.00132 1.92668 A27 1.92265 0.00030 -0.00001 0.00325 0.00324 1.92589 A28 1.89652 -0.00025 0.00000 -0.00230 -0.00230 1.89422 A29 1.89738 -0.00025 0.00000 -0.00184 -0.00184 1.89554 A30 1.89730 -0.00029 0.00000 -0.00178 -0.00178 1.89552 A31 1.92560 0.00019 0.00000 -0.00044 -0.00044 1.92517 A32 1.92506 0.00020 0.00000 0.00134 0.00134 1.92639 A33 1.91900 0.00029 -0.00001 0.00302 0.00301 1.92201 A34 1.90013 -0.00018 0.00000 -0.00068 -0.00068 1.89946 A35 1.90348 -0.00025 0.00000 -0.00174 -0.00174 1.90174 A36 1.89000 -0.00026 0.00000 -0.00159 -0.00159 1.88840 A37 1.90116 0.00290 -0.00004 0.01580 0.01576 1.91692 A38 1.73877 0.00225 -0.00006 0.02639 0.02633 1.76510 D1 0.98920 -0.00043 0.00002 -0.01130 -0.01128 0.97792 D2 -3.12735 0.00012 0.00001 -0.00698 -0.00697 -3.13432 D3 -1.08508 0.00026 0.00002 -0.01075 -0.01073 -1.09581 D4 -1.09477 -0.00042 0.00001 -0.01042 -0.01041 -1.10518 D5 1.07186 0.00013 0.00001 -0.00610 -0.00609 1.06577 D6 3.11413 0.00027 0.00002 -0.00988 -0.00986 3.10428 D7 3.10524 -0.00045 0.00002 -0.01123 -0.01121 3.09403 D8 -1.01131 0.00010 0.00001 -0.00690 -0.00689 -1.01820 D9 1.03096 0.00024 0.00002 -0.01068 -0.01066 1.02031 D10 1.03037 -0.00023 -0.00003 0.01155 0.01151 1.04188 D11 -1.00043 -0.00024 -0.00004 0.01501 0.01497 -0.98546 D12 -3.13906 0.00028 -0.00004 0.02574 0.02571 -3.11336 D13 -1.09912 -0.00008 -0.00003 0.01010 0.01006 -1.08906 D14 -3.12993 -0.00009 -0.00004 0.01356 0.01352 -3.11641 D15 1.01463 0.00043 -0.00004 0.02429 0.02425 1.03888 D16 2.99988 -0.00007 -0.00004 0.01411 0.01406 3.01394 D17 0.96907 -0.00007 -0.00005 0.01757 0.01753 0.98659 D18 -1.16956 0.00044 -0.00005 0.02830 0.02826 -1.14130 D19 -1.17392 0.00001 0.00005 -0.02611 -0.02606 -1.19998 D20 3.00936 -0.00002 0.00005 -0.02584 -0.02579 2.98357 D21 0.92624 0.00001 0.00005 -0.02661 -0.02656 0.89968 D22 0.94771 0.00020 0.00005 -0.02305 -0.02301 0.92470 D23 -1.15219 0.00018 0.00004 -0.02279 -0.02275 -1.17494 D24 3.04787 0.00020 0.00005 -0.02356 -0.02351 3.02436 D25 -3.13343 -0.00033 0.00004 -0.02615 -0.02611 3.12365 D26 1.04986 -0.00035 0.00004 -0.02589 -0.02585 1.02401 D27 -1.03326 -0.00033 0.00004 -0.02666 -0.02662 -1.05988 D28 -1.12512 -0.00072 -0.00010 -0.03849 -0.03860 -1.16372 D29 3.03722 -0.00058 -0.00013 -0.03182 -0.03195 3.00527 D30 0.82097 -0.00131 -0.00011 -0.03853 -0.03864 0.78233 D31 0.99941 0.00007 -0.00011 -0.02385 -0.02395 0.97547 D32 -1.12143 0.00022 -0.00014 -0.01717 -0.01730 -1.13873 D33 2.94551 -0.00051 -0.00012 -0.02389 -0.02399 2.92152 D34 3.02641 0.00002 -0.00009 -0.02777 -0.02787 2.99854 D35 0.90557 0.00017 -0.00012 -0.02109 -0.02122 0.88434 D36 -1.31068 -0.00056 -0.00010 -0.02781 -0.02791 -1.33860 D37 1.01991 0.00033 0.00002 -0.00236 -0.00234 1.01756 D38 -1.07468 0.00034 0.00002 -0.00111 -0.00109 -1.07577 D39 3.11383 0.00032 0.00002 -0.00182 -0.00180 3.11203 D40 -1.10288 -0.00002 -0.00001 0.00381 0.00379 -1.09908 D41 3.08573 0.00000 -0.00001 0.00506 0.00505 3.09077 D42 0.99104 -0.00003 -0.00001 0.00435 0.00434 0.99539 D43 -3.04226 -0.00028 0.00000 -0.00010 -0.00010 -3.04236 D44 1.14634 -0.00026 -0.00001 0.00115 0.00115 1.14750 D45 -0.94834 -0.00029 -0.00001 0.00044 0.00045 -0.94789 D46 1.09253 -0.00079 -0.00010 -0.00701 -0.00711 1.08543 D47 3.12939 -0.00092 -0.00009 -0.01072 -0.01082 3.11857 D48 -1.12458 -0.00100 -0.00008 -0.01201 -0.01208 -1.13666 D49 -1.64490 -0.00060 0.00020 0.03236 0.03256 -1.61234 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.087822 0.001800 NO RMS Displacement 0.025778 0.001200 NO Predicted change in Energy=-1.890110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.148580 0.210966 -2.029629 2 6 0 2.447972 -0.185580 -1.062074 3 1 0 2.675817 -1.245471 -1.166315 4 1 0 3.334599 0.339681 -0.715834 5 6 0 1.295115 -0.042118 -0.029480 6 6 0 0.041143 -0.738179 -0.584707 7 1 0 0.259366 -1.793791 -0.758345 8 1 0 -0.190993 -0.297481 -1.555430 9 6 0 -1.194509 -0.647170 0.308388 10 1 0 -1.020006 -1.213278 1.226544 11 6 0 -2.438025 -1.185594 -0.379013 12 1 0 -2.287943 -2.224367 -0.672966 13 1 0 -2.660941 -0.602643 -1.270469 14 1 0 -3.293280 -1.134708 0.291961 15 6 0 1.748771 -0.598603 1.324073 16 1 0 1.864795 -1.681135 1.268333 17 1 0 1.017948 -0.363027 2.094551 18 1 0 2.700174 -0.155348 1.611216 19 8 0 1.129794 1.317041 0.056601 20 8 0 -1.390469 0.663680 0.824305 21 8 0 -1.608035 1.576073 -0.245726 22 1 0 -0.706267 1.885964 -0.413432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087679 0.000000 3 H 1.773273 1.089104 0.000000 4 H 1.774618 1.087147 1.774721 0.000000 5 C 2.189303 1.554321 2.155642 2.185486 0.000000 6 C 2.725796 2.515168 2.745382 3.467828 1.537928 7 H 3.033866 2.732872 2.511241 3.743070 2.161568 8 H 2.440693 2.687017 3.044453 3.679769 2.145285 9 C 4.168808 3.919043 4.184750 4.747181 2.584273 10 H 4.761414 4.280282 4.402944 5.014689 2.882533 11 C 5.070686 5.033843 5.174438 5.980226 3.919955 12 H 5.239667 5.170778 5.083359 6.179738 4.244359 13 H 4.936575 5.130143 5.376343 6.094432 4.183852 14 H 6.067491 5.974632 6.145645 6.864274 4.727625 15 C 3.473120 2.520549 2.734937 2.748899 1.532183 16 H 3.812758 2.829766 2.602896 3.190758 2.166848 17 H 4.314702 3.469977 3.763041 3.709304 2.165943 18 H 3.700566 2.685331 2.983896 2.462257 2.163075 19 O 2.571708 2.290611 3.232983 2.532401 1.371879 20 O 4.568890 4.360425 4.913462 4.980289 2.905075 21 O 4.376983 4.496782 5.211524 5.116572 3.330703 22 H 3.683457 3.829002 4.670247 4.337170 2.805432 6 7 8 9 10 6 C 0.000000 7 H 1.091828 0.000000 8 H 1.091056 1.754170 0.000000 9 C 1.527330 2.136916 2.145494 0.000000 10 H 2.152298 2.431783 3.043900 1.092676 0.000000 11 C 2.527601 2.791006 2.687351 1.519458 2.142278 12 H 2.764269 2.584853 2.981414 2.155505 2.497619 13 H 2.791039 3.195199 2.504989 2.155271 3.049691 14 H 3.470469 3.762821 3.706479 2.154716 2.459144 15 C 2.564940 2.825467 3.484953 3.113980 2.837863 16 H 2.765616 2.587956 3.756913 3.368964 2.922793 17 H 2.876336 3.280479 3.845542 2.857636 2.372683 18 H 3.497458 3.775825 4.290302 4.136158 3.886763 19 O 2.412543 3.331525 2.636248 3.053507 3.520358 20 O 2.449497 3.356471 2.832969 1.422287 1.954996 21 O 2.861898 3.886638 2.689524 2.328274 3.208401 22 H 2.733877 3.819949 2.517359 2.678838 3.520406 11 12 13 14 15 11 C 0.000000 12 H 1.089946 0.000000 13 H 1.088217 1.768085 0.000000 14 H 1.088235 1.768939 1.767521 0.000000 15 C 4.557886 4.788145 5.116368 5.174451 0.000000 16 H 4.633959 4.616165 5.300089 5.278032 1.090157 17 H 4.328844 4.696025 4.991493 4.736192 1.087766 18 H 5.605668 5.863415 6.102928 6.214585 1.088161 19 O 4.379758 4.975416 4.451514 5.062613 2.378930 20 O 2.442368 3.374625 2.757853 2.671756 3.420227 21 O 2.886773 3.884348 2.627835 3.236895 4.296700 22 H 3.526279 4.411788 3.278480 4.039143 3.901181 16 17 18 19 20 16 H 0.000000 17 H 1.771212 0.000000 18 H 1.772978 1.762562 0.000000 19 O 3.316259 2.643554 2.655344 0.000000 20 O 4.036342 2.910005 4.245397 2.714402 0.000000 21 O 4.996231 4.016565 5.000672 2.766624 1.422942 22 H 4.707748 3.784292 4.457577 1.978819 1.869253 21 22 21 O 0.000000 22 H 0.968165 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.172113 0.077929 -2.016261 2 6 0 2.456277 -0.261347 -1.022687 3 1 0 2.678318 -1.326927 -1.059896 4 1 0 3.341858 0.278558 -0.696901 5 6 0 1.291134 -0.049068 -0.016062 6 6 0 0.039804 -0.769876 -0.545054 7 1 0 0.253153 -1.835311 -0.651913 8 1 0 -0.176771 -0.387120 -1.543551 9 6 0 -1.206669 -0.617872 0.324391 10 1 0 -1.047883 -1.128634 1.277201 11 6 0 -2.444773 -1.189361 -0.345872 12 1 0 -2.297887 -2.244835 -0.574741 13 1 0 -2.652200 -0.659889 -1.273693 14 1 0 -3.308283 -1.093050 0.309360 15 6 0 1.723471 -0.525639 1.374459 16 1 0 1.832923 -1.610232 1.385531 17 1 0 0.984333 -0.239719 2.119549 18 1 0 2.674035 -0.071536 1.647060 19 8 0 1.133859 1.313765 -0.014158 20 8 0 -1.400472 0.722831 0.757813 21 8 0 -1.598021 1.570346 -0.368001 22 1 0 -0.692093 1.864208 -0.542020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5043174 1.1369510 1.0164321 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 514.6745477407 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 = 514.6596976882 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007616 -0.000698 0.003324 Ang= 0.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.017897489 A.U. after 18 cycles NFock= 18 Conv=0.31D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000174145 0.000163160 -0.000225934 2 6 -0.000315569 -0.000267661 0.000009620 3 1 -0.000029861 -0.000335589 0.000093250 4 1 0.000084677 0.000176445 0.000279373 5 6 -0.000041241 -0.000103237 0.000451951 6 6 0.000076783 0.000370566 -0.000713604 7 1 0.000128395 -0.000129780 0.000032165 8 1 0.000011008 0.000175011 -0.000589881 9 6 0.000271637 -0.000106523 -0.000043081 10 1 0.000010364 0.000447580 0.000629268 11 6 0.000468680 0.000529017 -0.000136642 12 1 0.000193459 -0.000341993 -0.000046790 13 1 -0.000124787 0.000287117 -0.000331339 14 1 -0.000059939 0.000115127 0.000298499 15 6 -0.000057293 -0.000420067 -0.000311412 16 1 0.000089911 -0.000350887 0.000022699 17 1 -0.000606666 0.000075579 0.000075245 18 1 0.000234154 0.000180886 -0.000008105 19 8 0.000681139 0.000439324 -0.000298161 20 8 0.001176455 0.000827717 0.000800163 21 8 -0.004000476 -0.001130630 -0.001617026 22 1 0.001983317 -0.000601161 0.001629742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004000476 RMS 0.000724575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004062825 RMS 0.000637730 Search for a local minimum. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -2.72D-06 DEPred=-1.89D-04 R= 1.44D-02 Trust test= 1.44D-02 RLast= 1.42D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00221 0.00230 0.00266 0.00387 0.00469 Eigenvalues --- 0.01911 0.02919 0.03905 0.04122 0.04570 Eigenvalues --- 0.04752 0.05264 0.05522 0.05546 0.05593 Eigenvalues --- 0.05653 0.05662 0.05821 0.05924 0.07589 Eigenvalues --- 0.08590 0.08661 0.12633 0.15662 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16051 0.16836 0.17990 0.18132 Eigenvalues --- 0.20242 0.21512 0.24746 0.25545 0.26710 Eigenvalues --- 0.28313 0.28815 0.30327 0.31672 0.33886 Eigenvalues --- 0.33937 0.34050 0.34080 0.34136 0.34215 Eigenvalues --- 0.34283 0.34324 0.34344 0.34380 0.34444 Eigenvalues --- 0.35249 0.36977 0.41660 0.47950 0.51160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.21499886D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49655 0.50345 Iteration 1 RMS(Cart)= 0.02281196 RMS(Int)= 0.00017448 Iteration 2 RMS(Cart)= 0.00030850 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05542 0.00031 -0.00059 0.00144 0.00085 2.05627 R2 2.05811 0.00031 -0.00074 0.00164 0.00091 2.05902 R3 2.05441 0.00024 -0.00052 0.00129 0.00076 2.05518 R4 2.93724 -0.00040 -0.00422 0.00400 -0.00022 2.93702 R5 2.90626 -0.00028 -0.00347 0.00280 -0.00067 2.90559 R6 2.89541 -0.00011 -0.00367 0.00413 0.00046 2.89587 R7 2.59248 0.00033 0.00051 0.00095 0.00146 2.59394 R8 2.06326 0.00015 -0.00068 0.00136 0.00068 2.06393 R9 2.06180 0.00059 -0.00053 0.00176 0.00123 2.06303 R10 2.88623 0.00075 -0.00267 0.00357 0.00090 2.88713 R11 2.06486 0.00030 -0.00051 0.00130 0.00078 2.06564 R12 2.87136 -0.00050 -0.00369 0.00336 -0.00032 2.87104 R13 2.68773 -0.00042 -0.00079 0.00082 0.00003 2.68776 R14 2.05970 0.00036 -0.00049 0.00146 0.00097 2.06067 R15 2.05643 0.00045 -0.00056 0.00162 0.00106 2.05749 R16 2.05647 0.00024 -0.00073 0.00153 0.00079 2.05726 R17 2.06010 0.00036 -0.00066 0.00167 0.00101 2.06111 R18 2.05558 0.00048 -0.00021 0.00136 0.00116 2.05673 R19 2.05633 0.00028 -0.00057 0.00137 0.00080 2.05713 R20 2.68897 -0.00081 0.00292 -0.00180 0.00112 2.69009 R21 1.82957 0.00137 -0.00005 0.00201 0.00196 1.83153 A1 1.90418 0.00015 0.00125 -0.00047 0.00078 1.90497 A2 1.90885 0.00018 0.00097 -0.00052 0.00044 1.90929 A3 1.93174 -0.00006 -0.00062 0.00052 -0.00010 1.93164 A4 1.90717 0.00019 0.00086 -0.00045 0.00041 1.90758 A5 1.88449 -0.00015 -0.00118 0.00088 -0.00030 1.88419 A6 1.92701 -0.00030 -0.00127 0.00005 -0.00122 1.92579 A7 1.89985 -0.00004 -0.00067 -0.00036 -0.00103 1.89882 A8 1.91108 0.00045 0.00073 -0.00045 0.00028 1.91136 A9 1.79518 -0.00034 -0.00121 0.00131 0.00009 1.79528 A10 1.97792 -0.00077 -0.00177 -0.00070 -0.00248 1.97544 A11 1.95282 0.00061 0.00105 -0.00019 0.00086 1.95367 A12 1.91780 0.00015 0.00192 0.00056 0.00248 1.92028 A13 1.90925 -0.00046 -0.00326 0.00087 -0.00238 1.90687 A14 1.88796 0.00024 0.00317 -0.00055 0.00262 1.89058 A15 2.00598 0.00016 -0.00166 -0.00027 -0.00192 2.00406 A16 1.86664 0.00001 0.00148 -0.00106 0.00041 1.86706 A17 1.88841 -0.00024 -0.00271 0.00033 -0.00236 1.88605 A18 1.90081 0.00029 0.00319 0.00061 0.00380 1.90461 A19 1.90845 -0.00013 0.00179 0.00089 0.00269 1.91114 A20 1.95676 -0.00079 -0.00109 -0.00019 -0.00127 1.95549 A21 1.95896 0.00173 0.00145 -0.00002 0.00144 1.96040 A22 1.90419 0.00065 0.00224 0.00028 0.00252 1.90671 A23 1.76675 -0.00032 -0.00149 -0.00131 -0.00281 1.76394 A24 1.95836 -0.00108 -0.00270 0.00030 -0.00241 1.95595 A25 1.92520 -0.00016 -0.00060 0.00015 -0.00044 1.92476 A26 1.92668 0.00008 -0.00066 0.00128 0.00062 1.92730 A27 1.92589 -0.00030 -0.00163 0.00034 -0.00129 1.92460 A28 1.89422 0.00009 0.00116 -0.00059 0.00056 1.89479 A29 1.89554 0.00020 0.00092 -0.00048 0.00044 1.89598 A30 1.89552 0.00009 0.00090 -0.00075 0.00014 1.89567 A31 1.92517 0.00017 0.00022 0.00098 0.00120 1.92637 A32 1.92639 -0.00048 -0.00067 -0.00076 -0.00143 1.92496 A33 1.92201 -0.00006 -0.00152 0.00110 -0.00042 1.92159 A34 1.89946 0.00010 0.00034 -0.00055 -0.00021 1.89925 A35 1.90174 0.00001 0.00088 -0.00063 0.00025 1.90198 A36 1.88840 0.00028 0.00080 -0.00018 0.00062 1.88902 A37 1.91692 -0.00267 -0.00793 0.00035 -0.00759 1.90934 A38 1.76510 -0.00406 -0.01325 -0.00243 -0.01568 1.74942 D1 0.97792 0.00043 0.00568 -0.00389 0.00179 0.97971 D2 -3.13432 -0.00027 0.00351 -0.00530 -0.00179 -3.13611 D3 -1.09581 -0.00008 0.00540 -0.00418 0.00122 -1.09458 D4 -1.10518 0.00037 0.00524 -0.00415 0.00109 -1.10410 D5 1.06577 -0.00033 0.00307 -0.00557 -0.00250 1.06327 D6 3.10428 -0.00013 0.00496 -0.00445 0.00052 3.10479 D7 3.09403 0.00041 0.00564 -0.00417 0.00147 3.09551 D8 -1.01820 -0.00029 0.00347 -0.00558 -0.00211 -1.02031 D9 1.02031 -0.00009 0.00537 -0.00446 0.00091 1.02121 D10 1.04188 0.00001 -0.00580 -0.02638 -0.03217 1.00972 D11 -0.98546 0.00011 -0.00754 -0.02528 -0.03282 -1.01828 D12 -3.11336 -0.00054 -0.01294 -0.02547 -0.03841 3.13142 D13 -1.08906 -0.00001 -0.00506 -0.02506 -0.03012 -1.11919 D14 -3.11641 0.00009 -0.00681 -0.02397 -0.03078 3.13600 D15 1.03888 -0.00056 -0.01221 -0.02416 -0.03637 1.00251 D16 3.01394 -0.00009 -0.00708 -0.02511 -0.03219 2.98175 D17 0.98659 0.00001 -0.00882 -0.02402 -0.03284 0.95375 D18 -1.14130 -0.00065 -0.01423 -0.02421 -0.03844 -1.17974 D19 -1.19998 0.00006 0.01312 -0.00125 0.01187 -1.18811 D20 2.98357 0.00014 0.01299 -0.00070 0.01228 2.99585 D21 0.89968 0.00014 0.01337 -0.00069 0.01268 0.91236 D22 0.92470 -0.00020 0.01158 -0.00252 0.00907 0.93377 D23 -1.17494 -0.00011 0.01145 -0.00198 0.00948 -1.16546 D24 3.02436 -0.00012 0.01184 -0.00196 0.00987 3.03423 D25 3.12365 0.00014 0.01315 -0.00286 0.01029 3.13394 D26 1.02401 0.00023 0.01301 -0.00231 0.01070 1.03471 D27 -1.05988 0.00023 0.01340 -0.00230 0.01110 -1.04878 D28 -1.16372 0.00063 0.01943 0.00046 0.01990 -1.14382 D29 3.00527 0.00041 0.01609 -0.00038 0.01571 3.02097 D30 0.78233 0.00109 0.01945 -0.00062 0.01884 0.80116 D31 0.97547 -0.00005 0.01206 0.00166 0.01371 0.98918 D32 -1.13873 -0.00026 0.00871 0.00081 0.00951 -1.12921 D33 2.92152 0.00042 0.01208 0.00057 0.01265 2.93416 D34 2.99854 -0.00001 0.01403 0.00090 0.01494 3.01348 D35 0.88434 -0.00022 0.01069 0.00006 0.01074 0.89509 D36 -1.33860 0.00046 0.01405 -0.00018 0.01388 -1.32472 D37 1.01756 -0.00033 0.00118 0.00054 0.00172 1.01928 D38 -1.07577 -0.00039 0.00055 0.00035 0.00090 -1.07486 D39 3.11203 -0.00037 0.00091 0.00025 0.00116 3.11319 D40 -1.09908 -0.00010 -0.00191 -0.00066 -0.00257 -1.10165 D41 3.09077 -0.00016 -0.00254 -0.00085 -0.00339 3.08739 D42 0.99539 -0.00014 -0.00219 -0.00095 -0.00313 0.99225 D43 -3.04236 0.00049 0.00005 0.00060 0.00065 -3.04171 D44 1.14750 0.00043 -0.00058 0.00042 -0.00017 1.14733 D45 -0.94789 0.00045 -0.00022 0.00031 0.00009 -0.94780 D46 1.08543 0.00026 0.00358 -0.00335 0.00022 1.08565 D47 3.11857 0.00067 0.00545 -0.00306 0.00239 3.12097 D48 -1.13666 0.00079 0.00608 -0.00333 0.00275 -1.13391 D49 -1.61234 -0.00066 -0.01639 -0.01738 -0.03377 -1.64611 Item Value Threshold Converged? Maximum Force 0.004063 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.065670 0.001800 NO RMS Displacement 0.022852 0.001200 NO Predicted change in Energy=-1.261351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.173099 0.187619 -2.035308 2 6 0 2.458699 -0.205186 -1.061572 3 1 0 2.671787 -1.269712 -1.154152 4 1 0 3.349811 0.310572 -0.711311 5 6 0 1.299712 -0.035600 -0.040032 6 6 0 0.041847 -0.720088 -0.599839 7 1 0 0.259802 -1.773018 -0.791422 8 1 0 -0.197541 -0.263908 -1.562344 9 6 0 -1.185299 -0.647811 0.307399 10 1 0 -0.996923 -1.216112 1.221946 11 6 0 -2.430092 -1.191856 -0.372849 12 1 0 -2.273185 -2.227562 -0.675828 13 1 0 -2.667114 -0.603879 -1.258028 14 1 0 -3.279096 -1.153305 0.307502 15 6 0 1.732508 -0.589419 1.321698 16 1 0 1.843416 -1.673359 1.272903 17 1 0 0.991574 -0.346135 2.080905 18 1 0 2.682592 -0.149443 1.619656 19 8 0 1.152867 1.327273 0.031995 20 8 0 -1.391403 0.657076 0.834408 21 8 0 -1.630500 1.566323 -0.234495 22 1 0 -0.732955 1.902442 -0.378681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088129 0.000000 3 H 1.774525 1.089584 0.000000 4 H 1.775595 1.087552 1.775703 0.000000 5 C 2.189465 1.554206 2.155663 2.184802 0.000000 6 C 2.725205 2.513861 2.743343 3.466600 1.537573 7 H 3.008664 2.714080 2.490494 3.727724 2.159773 8 H 2.459168 2.703670 3.067785 3.692965 2.147399 9 C 4.179121 3.917744 4.171331 4.745892 2.582786 10 H 4.757016 4.263537 4.371286 4.996233 2.874148 11 C 5.084889 5.034694 5.161944 5.981566 3.919073 12 H 5.239345 5.160381 5.059547 6.169398 4.239638 13 H 4.965712 5.145048 5.381262 6.110525 4.188336 14 H 6.083853 5.974578 6.128865 6.864643 4.726047 15 C 3.473816 2.520906 2.734022 2.749324 1.532429 16 H 3.810012 2.825575 2.596098 3.184700 2.168332 17 H 4.315565 3.470949 3.760546 3.713357 2.165584 18 H 3.705666 2.691137 2.991510 2.467834 2.163304 19 O 2.571658 2.291183 3.233944 2.532341 1.372653 20 O 4.600145 4.377387 4.916949 4.998842 2.913167 21 O 4.428444 4.532533 5.234361 5.158272 3.345163 22 H 3.759013 3.885241 4.717646 4.394733 2.828856 6 7 8 9 10 6 C 0.000000 7 H 1.092186 0.000000 8 H 1.091707 1.755248 0.000000 9 C 1.527806 2.135840 2.149183 0.000000 10 H 2.154990 2.437858 3.049258 1.093091 0.000000 11 C 2.526772 2.783610 2.694489 1.519287 2.144279 12 H 2.763626 2.576043 2.991680 2.155423 2.500685 13 H 2.790195 3.186133 2.511370 2.155984 3.051989 14 H 3.469814 3.757057 3.712591 2.153953 2.459363 15 C 2.562755 2.834616 3.485505 3.089629 2.802229 16 H 2.767947 2.603690 3.767052 3.340218 2.877359 17 H 2.868485 3.289642 3.833278 2.824023 2.334264 18 H 3.496474 3.784073 4.293413 4.114726 3.851595 19 O 2.413559 3.329773 2.626286 3.073080 3.536437 20 O 2.451092 3.357850 2.831597 1.422303 1.953108 21 O 2.856204 3.877449 2.676995 2.322551 3.203839 22 H 2.743519 3.829482 2.526025 2.679387 3.515262 11 12 13 14 15 11 C 0.000000 12 H 1.090461 0.000000 13 H 1.088778 1.769317 0.000000 14 H 1.088655 1.769978 1.768410 0.000000 15 C 4.534496 4.766467 5.100183 5.144194 0.000000 16 H 4.604695 4.588148 5.281503 5.238567 1.090691 17 H 4.294642 4.668833 4.959930 4.694156 1.088377 18 H 5.585360 5.843592 6.091546 6.186373 1.088586 19 O 4.398580 4.987555 4.470544 5.086400 2.381811 20 O 2.440265 3.373350 2.756036 2.668051 3.398531 21 O 2.875073 3.873163 2.613803 3.226144 4.287048 22 H 3.529163 4.417867 3.285707 4.036245 3.896045 16 17 18 19 20 16 H 0.000000 17 H 1.772011 0.000000 18 H 1.773915 1.763798 0.000000 19 O 3.319714 2.650348 2.653567 0.000000 20 O 4.010891 2.870325 4.226644 2.750698 0.000000 21 O 4.983561 3.986709 4.998450 2.806296 1.423535 22 H 4.706567 3.752288 4.457527 2.013902 1.859053 21 22 21 O 0.000000 22 H 0.969202 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.207212 0.033652 -2.005901 2 6 0 2.471819 -0.290364 -1.001401 3 1 0 2.679637 -1.359872 -1.014011 4 1 0 3.359527 0.244370 -0.671546 5 6 0 1.294909 -0.042520 -0.017017 6 6 0 0.043369 -0.758557 -0.550934 7 1 0 0.257996 -1.823566 -0.663009 8 1 0 -0.174833 -0.370768 -1.547845 9 6 0 -1.200168 -0.615550 0.325055 10 1 0 -1.032798 -1.118321 1.281119 11 6 0 -2.435449 -1.200138 -0.338700 12 1 0 -2.279643 -2.255575 -0.564269 13 1 0 -2.651879 -0.675400 -1.267810 14 1 0 -3.296861 -1.108877 0.320702 15 6 0 1.698312 -0.500302 1.388699 16 1 0 1.803018 -1.585528 1.419164 17 1 0 0.944803 -0.199780 2.114285 18 1 0 2.645471 -0.045184 1.672913 19 8 0 1.155663 1.322769 -0.044817 20 8 0 -1.407622 0.724574 0.753980 21 8 0 -1.620559 1.556706 -0.381216 22 1 0 -0.718272 1.877050 -0.531584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5069198 1.1333542 1.0142804 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 514.3488767852 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 = 514.3340018790 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005991 0.002053 -0.000750 Ang= 0.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018000362 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000065957 0.000017152 0.000022911 2 6 0.000047069 -0.000119359 0.000054401 3 1 -0.000068327 0.000036112 0.000062419 4 1 -0.000051386 0.000052927 0.000054327 5 6 -0.000292796 0.000083374 -0.000493547 6 6 -0.000022076 -0.000130532 0.000077818 7 1 -0.000055642 -0.000007670 0.000062604 8 1 0.000081568 0.000056392 0.000028182 9 6 -0.000007690 -0.000174707 -0.000143524 10 1 -0.000013546 0.000033979 -0.000038942 11 6 0.000149833 0.000141254 0.000001728 12 1 0.000048941 -0.000009578 0.000013544 13 1 0.000021252 0.000028306 0.000005002 14 1 0.000038987 0.000026464 0.000040945 15 6 0.000186627 0.000186854 0.000137145 16 1 -0.000036808 0.000035196 -0.000156663 17 1 -0.000061947 0.000045320 -0.000084532 18 1 0.000025945 -0.000001855 -0.000072345 19 8 -0.000048261 -0.000272076 0.000531388 20 8 0.000135742 -0.000179071 0.000452739 21 8 -0.000163798 0.000181446 -0.000322265 22 1 0.000152272 -0.000029926 -0.000233334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531388 RMS 0.000151540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748385 RMS 0.000166376 Search for a local minimum. Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.03D-04 DEPred=-1.26D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.0607D-01 3.6759D-01 Trust test= 8.16D-01 RLast= 1.23D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00227 0.00231 0.00387 0.00400 0.00467 Eigenvalues --- 0.01849 0.03037 0.03944 0.04278 0.04576 Eigenvalues --- 0.04850 0.05273 0.05528 0.05541 0.05604 Eigenvalues --- 0.05653 0.05668 0.05826 0.05878 0.07615 Eigenvalues --- 0.08614 0.09022 0.12750 0.15705 0.15981 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16106 0.16716 0.17971 0.18225 Eigenvalues --- 0.20386 0.21395 0.25550 0.26458 0.27507 Eigenvalues --- 0.28309 0.28982 0.30115 0.32433 0.33896 Eigenvalues --- 0.33935 0.34058 0.34074 0.34136 0.34221 Eigenvalues --- 0.34279 0.34320 0.34343 0.34381 0.34446 Eigenvalues --- 0.35294 0.35649 0.41628 0.48222 0.51274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.37942830D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57504 0.21017 0.21478 Iteration 1 RMS(Cart)= 0.01534268 RMS(Int)= 0.00006450 Iteration 2 RMS(Cart)= 0.00010078 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05627 0.00000 -0.00061 0.00070 0.00009 2.05635 R2 2.05902 -0.00005 -0.00070 0.00069 -0.00001 2.05900 R3 2.05518 0.00000 -0.00055 0.00061 0.00006 2.05523 R4 2.93702 -0.00023 -0.00171 0.00092 -0.00078 2.93624 R5 2.90559 -0.00026 -0.00120 0.00020 -0.00100 2.90459 R6 2.89587 -0.00022 -0.00176 0.00116 -0.00060 2.89527 R7 2.59394 -0.00024 -0.00040 0.00029 -0.00011 2.59383 R8 2.06393 -0.00001 -0.00058 0.00058 0.00000 2.06393 R9 2.06303 -0.00002 -0.00075 0.00088 0.00013 2.06316 R10 2.88713 -0.00042 -0.00152 0.00071 -0.00081 2.88633 R11 2.06564 -0.00005 -0.00055 0.00053 -0.00002 2.06562 R12 2.87104 -0.00031 -0.00144 0.00058 -0.00086 2.87018 R13 2.68776 -0.00008 -0.00035 0.00028 -0.00006 2.68770 R14 2.06067 0.00001 -0.00062 0.00074 0.00012 2.06079 R15 2.05749 0.00001 -0.00069 0.00080 0.00011 2.05760 R16 2.05726 0.00000 -0.00065 0.00070 0.00005 2.05731 R17 2.06111 -0.00003 -0.00071 0.00075 0.00004 2.06115 R18 2.05673 -0.00001 -0.00058 0.00070 0.00012 2.05686 R19 2.05713 0.00000 -0.00058 0.00065 0.00007 2.05720 R20 2.69009 0.00051 0.00077 0.00003 0.00081 2.69090 R21 1.83153 0.00017 -0.00085 0.00137 0.00052 1.83205 A1 1.90497 0.00008 0.00020 0.00025 0.00045 1.90542 A2 1.90929 0.00007 0.00022 0.00011 0.00033 1.90962 A3 1.93164 -0.00007 -0.00022 -0.00009 -0.00031 1.93133 A4 1.90758 0.00009 0.00019 0.00029 0.00049 1.90807 A5 1.88419 -0.00008 -0.00038 -0.00001 -0.00038 1.88381 A6 1.92579 -0.00009 -0.00002 -0.00054 -0.00057 1.92523 A7 1.89882 -0.00003 0.00015 0.00010 0.00025 1.89907 A8 1.91136 -0.00011 0.00019 -0.00046 -0.00026 1.91110 A9 1.79528 0.00019 -0.00056 0.00159 0.00103 1.79631 A10 1.97544 0.00015 0.00030 -0.00044 -0.00015 1.97529 A11 1.95367 0.00003 0.00008 0.00006 0.00015 1.95382 A12 1.92028 -0.00023 -0.00024 -0.00067 -0.00090 1.91937 A13 1.90687 0.00016 -0.00038 0.00113 0.00076 1.90763 A14 1.89058 0.00012 0.00024 -0.00048 -0.00024 1.89034 A15 2.00406 -0.00051 0.00011 -0.00200 -0.00189 2.00217 A16 1.86706 -0.00005 0.00046 0.00012 0.00058 1.86763 A17 1.88605 0.00024 -0.00015 0.00107 0.00093 1.88697 A18 1.90461 0.00007 -0.00025 0.00029 0.00004 1.90464 A19 1.91114 0.00005 -0.00038 0.00159 0.00121 1.91235 A20 1.95549 0.00019 0.00008 -0.00045 -0.00038 1.95511 A21 1.96040 -0.00042 0.00001 -0.00137 -0.00136 1.95904 A22 1.90671 -0.00007 -0.00012 0.00119 0.00107 1.90778 A23 1.76394 0.00014 0.00056 -0.00029 0.00027 1.76421 A24 1.95595 0.00010 -0.00013 -0.00047 -0.00060 1.95535 A25 1.92476 -0.00005 -0.00007 -0.00019 -0.00026 1.92451 A26 1.92730 -0.00002 -0.00054 0.00054 -0.00001 1.92729 A27 1.92460 -0.00008 -0.00015 -0.00043 -0.00058 1.92402 A28 1.89479 0.00005 0.00025 0.00010 0.00036 1.89514 A29 1.89598 0.00006 0.00021 0.00010 0.00030 1.89629 A30 1.89567 0.00005 0.00032 -0.00012 0.00021 1.89587 A31 1.92637 -0.00021 -0.00042 -0.00026 -0.00068 1.92569 A32 1.92496 -0.00011 0.00032 -0.00093 -0.00061 1.92435 A33 1.92159 -0.00002 -0.00047 0.00032 -0.00014 1.92145 A34 1.89925 0.00014 0.00023 0.00018 0.00042 1.89967 A35 1.90198 0.00010 0.00027 0.00007 0.00034 1.90232 A36 1.88902 0.00010 0.00008 0.00063 0.00071 1.88973 A37 1.90934 -0.00075 -0.00016 -0.00220 -0.00236 1.90698 A38 1.74942 0.00019 0.00101 -0.00312 -0.00212 1.74730 D1 0.97971 0.00000 0.00166 -0.00305 -0.00139 0.97832 D2 -3.13611 0.00010 0.00226 -0.00384 -0.00158 -3.13769 D3 -1.09458 -0.00012 0.00178 -0.00398 -0.00220 -1.09678 D4 -1.10410 0.00000 0.00177 -0.00330 -0.00152 -1.10562 D5 1.06327 0.00010 0.00237 -0.00408 -0.00171 1.06155 D6 3.10479 -0.00012 0.00190 -0.00423 -0.00234 3.10246 D7 3.09551 -0.00001 0.00178 -0.00333 -0.00155 3.09396 D8 -1.02031 0.00009 0.00238 -0.00412 -0.00174 -1.02206 D9 1.02121 -0.00013 0.00190 -0.00427 -0.00236 1.01885 D10 1.00972 0.00003 0.01120 0.00932 0.02052 1.03024 D11 -1.01828 -0.00006 0.01073 0.00883 0.01956 -0.99872 D12 3.13142 0.00011 0.01080 0.01018 0.02098 -3.13079 D13 -1.11919 0.00009 0.01064 0.01013 0.02078 -1.09841 D14 3.13600 0.00000 0.01018 0.00964 0.01982 -3.12737 D15 1.00251 0.00017 0.01025 0.01099 0.02124 1.02375 D16 2.98175 0.00026 0.01066 0.01133 0.02199 3.00375 D17 0.95375 0.00016 0.01019 0.01084 0.02103 0.97478 D18 -1.17974 0.00033 0.01026 0.01219 0.02246 -1.15728 D19 -1.18811 0.00001 0.00055 0.00006 0.00061 -1.18750 D20 2.99585 0.00003 0.00032 0.00060 0.00092 2.99677 D21 0.91236 -0.00001 0.00032 0.00019 0.00051 0.91287 D22 0.93377 0.00000 0.00109 -0.00045 0.00064 0.93441 D23 -1.16546 0.00002 0.00086 0.00009 0.00095 -1.16452 D24 3.03423 -0.00003 0.00085 -0.00031 0.00054 3.03477 D25 3.13394 -0.00003 0.00124 -0.00123 0.00001 3.13394 D26 1.03471 -0.00001 0.00101 -0.00069 0.00031 1.03502 D27 -1.04878 -0.00005 0.00100 -0.00110 -0.00009 -1.04888 D28 -1.14382 0.00001 -0.00017 0.00370 0.00354 -1.14028 D29 3.02097 -0.00007 0.00019 0.00141 0.00160 3.02257 D30 0.80116 -0.00002 0.00029 0.00354 0.00383 0.80500 D31 0.98918 0.00005 -0.00068 0.00461 0.00393 0.99311 D32 -1.12921 -0.00003 -0.00033 0.00232 0.00199 -1.12723 D33 2.93416 0.00002 -0.00022 0.00445 0.00423 2.93839 D34 3.01348 0.00016 -0.00036 0.00550 0.00514 3.01862 D35 0.89509 0.00008 -0.00001 0.00320 0.00320 0.89828 D36 -1.32472 0.00013 0.00010 0.00533 0.00543 -1.31929 D37 1.01928 0.00016 -0.00023 0.00155 0.00132 1.02060 D38 -1.07486 0.00015 -0.00015 0.00120 0.00105 -1.07381 D39 3.11319 0.00016 -0.00011 0.00127 0.00117 3.11436 D40 -1.10165 0.00002 0.00028 -0.00098 -0.00070 -1.10235 D41 3.08739 0.00001 0.00036 -0.00133 -0.00097 3.08641 D42 0.99225 0.00001 0.00040 -0.00125 -0.00085 0.99140 D43 -3.04171 -0.00017 -0.00025 -0.00106 -0.00131 -3.04303 D44 1.14733 -0.00018 -0.00018 -0.00141 -0.00159 1.14574 D45 -0.94780 -0.00018 -0.00013 -0.00134 -0.00147 -0.94927 D46 1.08565 0.00006 0.00143 -0.00341 -0.00198 1.08367 D47 3.12097 0.00002 0.00131 -0.00230 -0.00099 3.11997 D48 -1.13391 0.00007 0.00142 -0.00128 0.00014 -1.13377 D49 -1.64611 0.00036 0.00736 -0.01133 -0.00397 -1.65008 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.054576 0.001800 NO RMS Displacement 0.015339 0.001200 NO Predicted change in Energy=-1.681663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160176 0.206744 -2.029583 2 6 0 2.452990 -0.192484 -1.060562 3 1 0 2.672420 -1.254835 -1.162719 4 1 0 3.341932 0.326480 -0.709426 5 6 0 1.297790 -0.039212 -0.032803 6 6 0 0.041634 -0.725147 -0.593221 7 1 0 0.257647 -1.779985 -0.776319 8 1 0 -0.192774 -0.274732 -1.559739 9 6 0 -1.187865 -0.641829 0.309150 10 1 0 -1.003979 -1.199789 1.230937 11 6 0 -2.430925 -1.189821 -0.370086 12 1 0 -2.275110 -2.229089 -0.661430 13 1 0 -2.663153 -0.610422 -1.262234 14 1 0 -3.282135 -1.141935 0.306945 15 6 0 1.739739 -0.603685 1.321235 16 1 0 1.856867 -1.686388 1.260507 17 1 0 1.000049 -0.372434 2.085492 18 1 0 2.688475 -0.160815 1.619332 19 8 0 1.143271 1.321857 0.054555 20 8 0 -1.393102 0.669660 0.819761 21 8 0 -1.624831 1.564525 -0.263376 22 1 0 -0.725509 1.898249 -0.403862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088175 0.000000 3 H 1.774841 1.089576 0.000000 4 H 1.775865 1.087583 1.776029 0.000000 5 C 2.188911 1.553792 2.155008 2.184048 0.000000 6 C 2.723927 2.513321 2.743344 3.465746 1.537044 7 H 3.022810 2.724057 2.501243 3.735570 2.159862 8 H 2.447233 2.693698 3.054106 3.684920 2.146807 9 C 4.171226 3.915846 4.176599 4.742803 2.580418 10 H 4.756176 4.268053 4.387315 4.998145 2.870909 11 C 5.077650 5.032302 5.164941 5.978310 3.916755 12 H 5.241840 5.163526 5.067397 6.171256 4.237493 13 H 4.951877 5.137146 5.375268 6.102821 4.186508 14 H 6.074294 5.971867 6.134280 6.860577 4.723043 15 C 3.472973 2.520074 2.732017 2.748784 1.532112 16 H 3.807970 2.823911 2.592950 3.183974 2.167581 17 H 4.314531 3.470026 3.758501 3.712743 2.164916 18 H 3.705237 2.690407 2.989473 2.467302 2.162948 19 O 2.573169 2.291741 3.234099 2.531512 1.372595 20 O 4.578082 4.367074 4.915525 4.987658 2.910372 21 O 4.391963 4.511232 5.217660 5.138137 3.341683 22 H 3.719050 3.860735 4.697204 4.371259 2.825805 6 7 8 9 10 6 C 0.000000 7 H 1.092186 0.000000 8 H 1.091777 1.755680 0.000000 9 C 1.527377 2.136153 2.148886 0.000000 10 H 2.155492 2.440780 3.049862 1.093081 0.000000 11 C 2.525719 2.782397 2.694806 1.518832 2.144655 12 H 2.762932 2.574830 2.993759 2.154883 2.501257 13 H 2.788657 3.183561 2.510770 2.155622 3.052231 14 H 3.468638 3.756411 3.712237 2.153155 2.459085 15 C 2.561924 2.824892 3.484656 3.097844 2.809179 16 H 2.766832 2.591317 3.761327 3.356572 2.902084 17 H 2.866787 3.274496 3.836676 2.831066 2.330431 18 H 3.495659 3.777537 4.291977 4.119948 3.855456 19 O 2.413182 3.331082 2.634399 3.058608 3.514720 20 O 2.449586 3.357560 2.827487 1.422269 1.953285 21 O 2.851053 3.872026 2.667248 2.320932 3.203102 22 H 2.739812 3.825536 2.518274 2.678461 3.513965 11 12 13 14 15 11 C 0.000000 12 H 1.090522 0.000000 13 H 1.088835 1.769640 0.000000 14 H 1.088680 1.770242 1.768607 0.000000 15 C 4.538563 4.763603 5.104881 5.151477 0.000000 16 H 4.614170 4.589291 5.287013 5.255002 1.090712 17 H 4.297623 4.660409 4.968195 4.700262 1.088443 18 H 5.587924 5.840960 6.094711 6.191377 1.088621 19 O 4.389046 4.980681 4.467270 5.071311 2.380749 20 O 2.439360 3.372627 2.754331 2.667077 3.418710 21 O 2.871863 3.869473 2.608875 3.224415 4.304934 22 H 3.527854 4.416166 3.284006 4.035381 3.913193 16 17 18 19 20 16 H 0.000000 17 H 1.772347 0.000000 18 H 1.774176 1.764333 0.000000 19 O 3.318596 2.648743 2.652263 0.000000 20 O 4.038257 2.900898 4.241259 2.728387 0.000000 21 O 5.001287 4.019824 5.012584 2.796848 1.423962 22 H 4.721060 3.785556 4.470833 2.008660 1.858054 21 22 21 O 0.000000 22 H 0.969478 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.184685 0.098290 -2.010710 2 6 0 2.462129 -0.253252 -1.018961 3 1 0 2.677718 -1.320299 -1.064884 4 1 0 3.348682 0.278849 -0.681723 5 6 0 1.293620 -0.043936 -0.016442 6 6 0 0.041959 -0.751706 -0.559499 7 1 0 0.255287 -1.815278 -0.686678 8 1 0 -0.176866 -0.349163 -1.550484 9 6 0 -1.199453 -0.618207 0.320249 10 1 0 -1.031055 -1.130180 1.271223 11 6 0 -2.435699 -1.194199 -0.348167 12 1 0 -2.280993 -2.247376 -0.585068 13 1 0 -2.652738 -0.659128 -1.271290 14 1 0 -3.295928 -1.108946 0.313621 15 6 0 1.714056 -0.541906 1.370147 16 1 0 1.826682 -1.626776 1.365177 17 1 0 0.965034 -0.269632 2.111457 18 1 0 2.660755 -0.088706 1.659054 19 8 0 1.144610 1.320438 0.000706 20 8 0 -1.405263 0.718014 0.761843 21 8 0 -1.617613 1.558609 -0.367747 22 1 0 -0.714807 1.881093 -0.512081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5092226 1.1351757 1.0157453 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 514.6111543038 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 = 514.5962904637 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009949 -0.001394 -0.000440 Ang= -1.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.018011593 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007898 0.000005412 0.000036615 2 6 -0.000008330 -0.000009707 0.000010588 3 1 -0.000023959 0.000043542 0.000023675 4 1 -0.000007138 -0.000016604 -0.000004039 5 6 0.000021799 0.000102750 0.000022238 6 6 0.000055594 -0.000050378 -0.000105914 7 1 0.000030319 0.000055040 0.000017525 8 1 -0.000068881 -0.000058346 0.000088931 9 6 0.000033406 -0.000040738 -0.000019227 10 1 -0.000008432 -0.000047979 -0.000090738 11 6 -0.000038003 -0.000041804 0.000019991 12 1 -0.000010820 0.000023678 0.000011469 13 1 0.000034304 -0.000027359 0.000053805 14 1 0.000003023 -0.000013801 -0.000020262 15 6 0.000034579 -0.000063460 0.000043511 16 1 -0.000006430 0.000038379 0.000016932 17 1 0.000048317 -0.000002603 0.000002426 18 1 -0.000044346 -0.000003574 -0.000009762 19 8 0.000081476 -0.000075821 -0.000081537 20 8 -0.000082422 -0.000088369 0.000049675 21 8 -0.000003410 0.000309425 0.000036264 22 1 -0.000048543 -0.000037682 -0.000102166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309425 RMS 0.000060061 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 0.000418660 RMS 0.000066057 Search for a local minimum. Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.12D-05 DEPred=-1.68D-05 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 1.7838D-01 1.9398D-01 Trust test= 6.68D-01 RLast= 6.47D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00226 0.00233 0.00387 0.00437 0.00561 Eigenvalues --- 0.02011 0.03190 0.03956 0.04329 0.04601 Eigenvalues --- 0.04828 0.05368 0.05534 0.05546 0.05611 Eigenvalues --- 0.05656 0.05673 0.05830 0.06027 0.07618 Eigenvalues --- 0.08606 0.08932 0.12725 0.15565 0.15960 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16107 0.16746 0.17960 0.18212 Eigenvalues --- 0.20230 0.21468 0.25456 0.26231 0.27770 Eigenvalues --- 0.28274 0.29034 0.30792 0.32780 0.33891 Eigenvalues --- 0.33944 0.34063 0.34083 0.34137 0.34219 Eigenvalues --- 0.34285 0.34326 0.34363 0.34386 0.34446 Eigenvalues --- 0.35863 0.37210 0.43153 0.48362 0.50937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.07048263D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62803 0.22334 0.08329 0.06533 Iteration 1 RMS(Cart)= 0.00375206 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05635 -0.00003 -0.00023 0.00015 -0.00008 2.05627 R2 2.05900 -0.00005 -0.00023 0.00010 -0.00012 2.05888 R3 2.05523 -0.00002 -0.00020 0.00016 -0.00005 2.05519 R4 2.93624 -0.00007 -0.00022 -0.00002 -0.00025 2.93600 R5 2.90459 0.00011 0.00002 0.00012 0.00014 2.90473 R6 2.89527 0.00007 -0.00032 0.00038 0.00006 2.89533 R7 2.59383 -0.00009 -0.00011 -0.00004 -0.00015 2.59368 R8 2.06393 -0.00005 -0.00019 0.00007 -0.00012 2.06381 R9 2.06316 -0.00009 -0.00030 0.00011 -0.00019 2.06297 R10 2.88633 0.00006 -0.00018 0.00023 0.00005 2.88637 R11 2.06562 -0.00005 -0.00018 0.00005 -0.00013 2.06550 R12 2.87018 0.00000 -0.00011 0.00003 -0.00008 2.87010 R13 2.68770 0.00018 -0.00008 0.00045 0.00036 2.68806 R14 2.06079 -0.00003 -0.00025 0.00018 -0.00007 2.06072 R15 2.05760 -0.00006 -0.00027 0.00012 -0.00015 2.05745 R16 2.05731 -0.00002 -0.00023 0.00018 -0.00005 2.05725 R17 2.06115 -0.00004 -0.00025 0.00015 -0.00010 2.06104 R18 2.05686 -0.00003 -0.00024 0.00016 -0.00008 2.05677 R19 2.05720 -0.00004 -0.00022 0.00012 -0.00010 2.05710 R20 2.69090 0.00023 -0.00009 0.00060 0.00051 2.69141 R21 1.83205 -0.00004 -0.00049 0.00048 -0.00001 1.83203 A1 1.90542 0.00002 -0.00012 0.00024 0.00012 1.90553 A2 1.90962 0.00000 -0.00006 0.00010 0.00003 1.90966 A3 1.93133 0.00000 0.00005 -0.00007 -0.00002 1.93131 A4 1.90807 0.00001 -0.00013 0.00015 0.00002 1.90809 A5 1.88381 -0.00004 0.00003 -0.00021 -0.00018 1.88363 A6 1.92523 0.00001 0.00023 -0.00020 0.00002 1.92525 A7 1.89907 0.00000 -0.00003 -0.00004 -0.00006 1.89901 A8 1.91110 -0.00002 0.00015 -0.00040 -0.00025 1.91084 A9 1.79631 -0.00003 -0.00056 0.00033 -0.00022 1.79609 A10 1.97529 0.00001 0.00019 0.00003 0.00022 1.97552 A11 1.95382 0.00002 -0.00005 0.00023 0.00018 1.95400 A12 1.91937 0.00002 0.00022 -0.00014 0.00007 1.91945 A13 1.90763 -0.00008 -0.00035 0.00003 -0.00032 1.90731 A14 1.89034 0.00004 0.00011 0.00029 0.00040 1.89074 A15 2.00217 0.00012 0.00077 -0.00048 0.00029 2.00246 A16 1.86763 0.00002 -0.00008 0.00006 -0.00002 1.86761 A17 1.88697 -0.00003 -0.00034 0.00018 -0.00017 1.88681 A18 1.90464 -0.00008 -0.00016 -0.00005 -0.00021 1.90444 A19 1.91235 -0.00007 -0.00062 -0.00007 -0.00069 1.91166 A20 1.95511 0.00004 0.00019 0.00002 0.00021 1.95532 A21 1.95904 0.00008 0.00048 0.00017 0.00065 1.95969 A22 1.90778 -0.00002 -0.00048 -0.00008 -0.00056 1.90722 A23 1.76421 0.00001 0.00012 -0.00005 0.00007 1.76428 A24 1.95535 -0.00005 0.00023 0.00000 0.00023 1.95558 A25 1.92451 0.00001 0.00008 -0.00006 0.00002 1.92453 A26 1.92729 -0.00004 -0.00018 -0.00001 -0.00018 1.92711 A27 1.92402 0.00003 0.00019 -0.00008 0.00011 1.92414 A28 1.89514 0.00001 -0.00007 0.00009 0.00003 1.89517 A29 1.89629 -0.00002 -0.00006 0.00003 -0.00002 1.89626 A30 1.89587 0.00000 0.00002 0.00003 0.00005 1.89592 A31 1.92569 0.00002 0.00010 -0.00010 0.00000 1.92570 A32 1.92435 0.00004 0.00035 -0.00019 0.00016 1.92452 A33 1.92145 -0.00002 -0.00008 -0.00004 -0.00012 1.92133 A34 1.89967 -0.00002 -0.00008 0.00012 0.00004 1.89970 A35 1.90232 0.00000 -0.00005 0.00009 0.00004 1.90236 A36 1.88973 -0.00002 -0.00025 0.00013 -0.00012 1.88961 A37 1.90698 0.00042 0.00097 0.00036 0.00134 1.90832 A38 1.74730 0.00013 0.00140 -0.00059 0.00080 1.74811 D1 0.97832 0.00001 0.00099 0.00040 0.00138 0.97971 D2 -3.13769 0.00001 0.00131 0.00015 0.00146 -3.13623 D3 -1.09678 0.00000 0.00134 -0.00002 0.00132 -1.09547 D4 -1.10562 0.00001 0.00108 0.00028 0.00136 -1.10425 D5 1.06155 0.00000 0.00141 0.00003 0.00144 1.06299 D6 3.10246 0.00000 0.00144 -0.00014 0.00130 3.10376 D7 3.09396 0.00001 0.00109 0.00034 0.00143 3.09538 D8 -1.02206 0.00001 0.00141 0.00009 0.00150 -1.02056 D9 1.01885 0.00000 0.00144 -0.00008 0.00136 1.02021 D10 1.03024 -0.00002 -0.00360 -0.00054 -0.00415 1.02609 D11 -0.99872 -0.00002 -0.00338 -0.00079 -0.00417 -1.00289 D12 -3.13079 -0.00003 -0.00378 -0.00063 -0.00440 -3.13519 D13 -1.09841 0.00001 -0.00391 -0.00002 -0.00393 -1.10234 D14 -3.12737 0.00000 -0.00368 -0.00027 -0.00395 -3.13132 D15 1.02375 -0.00001 -0.00408 -0.00010 -0.00418 1.01957 D16 3.00375 -0.00004 -0.00432 -0.00004 -0.00435 2.99939 D17 0.97478 -0.00005 -0.00409 -0.00029 -0.00437 0.97041 D18 -1.15728 -0.00006 -0.00449 -0.00012 -0.00461 -1.16189 D19 -1.18750 -0.00001 -0.00029 -0.00059 -0.00088 -1.18837 D20 2.99677 -0.00002 -0.00048 -0.00055 -0.00103 2.99574 D21 0.91287 -0.00001 -0.00034 -0.00056 -0.00090 0.91197 D22 0.93441 -0.00002 -0.00008 -0.00090 -0.00099 0.93342 D23 -1.16452 -0.00003 -0.00028 -0.00086 -0.00114 -1.16565 D24 3.03477 -0.00002 -0.00013 -0.00088 -0.00102 3.03376 D25 3.13394 0.00003 0.00017 -0.00069 -0.00052 3.13343 D26 1.03502 0.00002 -0.00002 -0.00065 -0.00067 1.03435 D27 -1.04888 0.00003 0.00012 -0.00067 -0.00054 -1.04942 D28 -1.14028 0.00001 -0.00175 -0.00082 -0.00257 -1.14285 D29 3.02257 0.00006 -0.00084 -0.00068 -0.00152 3.02105 D30 0.80500 0.00003 -0.00170 -0.00083 -0.00253 0.80247 D31 0.99311 -0.00003 -0.00194 -0.00097 -0.00291 0.99020 D32 -1.12723 0.00002 -0.00102 -0.00083 -0.00186 -1.12908 D33 2.93839 -0.00001 -0.00188 -0.00098 -0.00287 2.93552 D34 3.01862 -0.00006 -0.00231 -0.00083 -0.00314 3.01548 D35 0.89828 -0.00001 -0.00140 -0.00069 -0.00209 0.89620 D36 -1.31929 -0.00004 -0.00226 -0.00084 -0.00310 -1.32239 D37 1.02060 -0.00006 -0.00059 0.00002 -0.00058 1.02003 D38 -1.07381 -0.00005 -0.00045 -0.00006 -0.00051 -1.07432 D39 3.11436 -0.00005 -0.00049 -0.00003 -0.00052 3.11383 D40 -1.10235 0.00002 0.00039 0.00015 0.00054 -1.10181 D41 3.08641 0.00002 0.00054 0.00007 0.00061 3.08702 D42 0.99140 0.00002 0.00050 0.00010 0.00060 0.99200 D43 -3.04303 0.00004 0.00040 0.00026 0.00066 -3.04237 D44 1.14574 0.00004 0.00054 0.00019 0.00073 1.14647 D45 -0.94927 0.00004 0.00050 0.00021 0.00071 -0.94856 D46 1.08367 0.00009 0.00117 0.00099 0.00216 1.08584 D47 3.11997 0.00005 0.00072 0.00096 0.00168 3.12165 D48 -1.13377 0.00002 0.00033 0.00083 0.00116 -1.13261 D49 -1.65008 0.00015 0.00437 0.00258 0.00695 -1.64314 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016867 0.001800 NO RMS Displacement 0.003754 0.001200 NO Predicted change in Energy=-2.064479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.163175 0.203135 -2.030430 2 6 0 2.454107 -0.195252 -1.060546 3 1 0 2.671573 -1.258123 -1.160794 4 1 0 3.343584 0.322521 -0.709085 5 6 0 1.298058 -0.038429 -0.034474 6 6 0 0.041855 -0.724635 -0.594657 7 1 0 0.258702 -1.779053 -0.778812 8 1 0 -0.193883 -0.273723 -1.560507 9 6 0 -1.187192 -0.643488 0.308568 10 1 0 -1.002584 -1.204775 1.228109 11 6 0 -2.430767 -1.189652 -0.371100 12 1 0 -2.275112 -2.228013 -0.665605 13 1 0 -2.663674 -0.607662 -1.261286 14 1 0 -3.281425 -1.143845 0.306725 15 6 0 1.738445 -0.600013 1.321309 16 1 0 1.853888 -1.683002 1.263523 17 1 0 0.998941 -0.365524 2.084695 18 1 0 2.687700 -0.157821 1.618568 19 8 0 1.144991 1.322953 0.049263 20 8 0 -1.392116 0.666328 0.824112 21 8 0 -1.627146 1.566274 -0.254450 22 1 0 -0.727517 1.896712 -0.400574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088132 0.000000 3 H 1.774827 1.089512 0.000000 4 H 1.775830 1.087558 1.775971 0.000000 5 C 2.188749 1.553662 2.154715 2.183932 0.000000 6 C 2.724371 2.513217 2.742360 3.465695 1.537118 7 H 3.020369 2.721691 2.497844 3.733359 2.159646 8 H 2.450294 2.695918 3.056085 3.687017 2.147098 9 C 4.172845 3.915922 4.174550 4.743070 2.580744 10 H 4.756292 4.266824 4.382823 4.997452 2.871834 11 C 5.079127 5.032511 5.163544 5.978631 3.916985 12 H 5.241337 5.162713 5.065135 6.170645 4.237942 13 H 4.954538 5.138294 5.375692 6.103877 4.186218 14 H 6.076209 5.972067 6.132280 6.860965 4.723349 15 C 3.472693 2.519769 2.732156 2.747733 1.532144 16 H 3.808320 2.823997 2.593539 3.183158 2.167571 17 H 4.314287 3.469732 3.758674 3.711599 2.165026 18 H 3.704134 2.689539 2.989278 2.465539 2.162847 19 O 2.572122 2.291377 3.233674 2.531752 1.372517 20 O 4.582908 4.368946 4.914970 4.989564 2.910479 21 O 4.402133 4.517675 5.222802 5.144100 3.343692 22 H 3.725685 3.864532 4.699440 4.375742 2.825200 6 7 8 9 10 6 C 0.000000 7 H 1.092123 0.000000 8 H 1.091678 1.755534 0.000000 9 C 1.527402 2.136004 2.148681 0.000000 10 H 2.154963 2.438928 3.049136 1.093014 0.000000 11 C 2.525882 2.783319 2.693931 1.518790 2.144156 12 H 2.762882 2.575771 2.991925 2.154833 2.500500 13 H 2.788901 3.185157 2.510163 2.155395 3.051697 14 H 3.468777 3.756911 3.711681 2.153178 2.458817 15 C 2.562201 2.826709 3.484999 3.096270 2.808498 16 H 2.766724 2.593256 3.762257 3.352714 2.896443 17 H 2.867735 3.278062 3.836503 2.830382 2.333277 18 H 3.495732 3.778341 4.292257 4.119073 3.855744 19 O 2.413330 3.330715 2.633119 3.061569 3.520109 20 O 2.450297 3.357745 2.829463 1.422461 1.953452 21 O 2.854745 3.875898 2.673128 2.322411 3.204180 22 H 2.738807 3.824518 2.518133 2.677087 3.513900 11 12 13 14 15 11 C 0.000000 12 H 1.090484 0.000000 13 H 1.088756 1.769563 0.000000 14 H 1.088652 1.770172 1.768549 0.000000 15 C 4.538089 4.765171 5.103774 5.150168 0.000000 16 H 4.612337 4.589903 5.285772 5.251437 1.090657 17 H 4.298024 4.663951 4.966787 4.699839 1.088398 18 H 5.587679 5.842315 6.093696 6.190608 1.088569 19 O 4.390437 4.981717 4.466626 5.073908 2.380774 20 O 2.439670 3.372855 2.754777 2.667191 3.413391 21 O 2.873072 3.871114 2.610385 3.224330 4.301513 22 H 3.525276 4.413462 3.280460 4.033324 3.908898 16 17 18 19 20 16 H 0.000000 17 H 1.772288 0.000000 18 H 1.774113 1.764178 0.000000 19 O 3.318543 2.648636 2.652426 0.000000 20 O 4.031001 2.893258 4.237367 2.732848 0.000000 21 O 4.997963 4.012452 5.009850 2.799320 1.424232 22 H 4.716696 3.778218 4.467858 2.009438 1.858868 21 22 21 O 0.000000 22 H 0.969470 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.190056 0.082271 -2.009619 2 6 0 2.464356 -0.262394 -1.014634 3 1 0 2.677916 -1.330118 -1.051935 4 1 0 3.351061 0.270495 -0.679127 5 6 0 1.293824 -0.043475 -0.016737 6 6 0 0.042722 -0.754675 -0.556802 7 1 0 0.256967 -1.818656 -0.678351 8 1 0 -0.176185 -0.357574 -1.549853 9 6 0 -1.199335 -0.617884 0.321572 10 1 0 -1.031415 -1.127563 1.273785 11 6 0 -2.435305 -1.196008 -0.345416 12 1 0 -2.280504 -2.249881 -0.578964 13 1 0 -2.651855 -0.663812 -1.270220 14 1 0 -3.295812 -1.108723 0.315698 15 6 0 1.710933 -0.530096 1.374911 16 1 0 1.821742 -1.615099 1.379566 17 1 0 0.961235 -0.250104 2.112589 18 1 0 2.657841 -0.075957 1.661450 19 8 0 1.146416 1.321094 -0.011633 20 8 0 -1.405345 0.719602 0.759848 21 8 0 -1.619575 1.558711 -0.370833 22 1 0 -0.716189 1.876649 -0.521439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5084958 1.1347748 1.0153296 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 514.5438658824 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 = 514.5289975066 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002733 0.000277 -0.000011 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.018013627 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005142 -0.000000296 0.000000762 2 6 0.000032462 -0.000014398 -0.000013793 3 1 -0.000000965 0.000008280 0.000002067 4 1 -0.000002108 0.000001506 -0.000007061 5 6 -0.000040094 0.000097765 -0.000048598 6 6 0.000014303 0.000008041 -0.000003059 7 1 -0.000004486 0.000006180 0.000002744 8 1 -0.000001297 0.000007269 -0.000000933 9 6 -0.000024162 -0.000003964 0.000004221 10 1 -0.000000053 0.000010892 0.000003287 11 6 -0.000010959 0.000003252 0.000003068 12 1 0.000001554 0.000002437 0.000001775 13 1 -0.000002000 -0.000004511 0.000002250 14 1 -0.000002735 -0.000003980 -0.000005569 15 6 0.000016808 -0.000018428 0.000063240 16 1 -0.000000799 0.000004143 -0.000003857 17 1 0.000004151 0.000001357 -0.000004804 18 1 -0.000007610 0.000000032 -0.000005541 19 8 -0.000004985 -0.000063632 0.000008289 20 8 -0.000000967 -0.000015179 0.000011114 21 8 0.000039485 -0.000033897 0.000000739 22 1 -0.000010684 0.000007132 -0.000010341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097765 RMS 0.000020882 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 0.000076690 RMS 0.000014477 Search for a local minimum. Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -2.03D-06 DEPred=-2.06D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 3.0000D-01 5.2912D-02 Trust test= 9.85D-01 RLast= 1.76D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00226 0.00233 0.00387 0.00435 0.00555 Eigenvalues --- 0.02010 0.03332 0.03953 0.04322 0.04596 Eigenvalues --- 0.04855 0.05401 0.05534 0.05544 0.05610 Eigenvalues --- 0.05656 0.05673 0.05830 0.06102 0.07615 Eigenvalues --- 0.08604 0.08897 0.12795 0.15713 0.15923 Eigenvalues --- 0.15994 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16036 0.16068 0.16745 0.17940 0.18200 Eigenvalues --- 0.20351 0.21359 0.25564 0.26585 0.27760 Eigenvalues --- 0.28326 0.28987 0.30913 0.32832 0.33892 Eigenvalues --- 0.33940 0.34064 0.34084 0.34144 0.34218 Eigenvalues --- 0.34287 0.34325 0.34365 0.34388 0.34446 Eigenvalues --- 0.35818 0.37118 0.44323 0.47792 0.50958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.21639954D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87676 0.09044 0.02460 0.00770 0.00051 Iteration 1 RMS(Cart)= 0.00027955 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05627 0.00000 0.00000 -0.00001 -0.00001 2.05626 R2 2.05888 -0.00001 0.00001 -0.00003 -0.00002 2.05886 R3 2.05519 0.00000 0.00000 -0.00001 -0.00001 2.05518 R4 2.93600 0.00004 0.00005 0.00008 0.00013 2.93613 R5 2.90473 0.00000 0.00002 0.00002 0.00004 2.90477 R6 2.89533 0.00005 0.00000 0.00018 0.00018 2.89551 R7 2.59368 -0.00006 0.00001 -0.00015 -0.00014 2.59354 R8 2.06381 -0.00001 0.00001 -0.00003 -0.00002 2.06379 R9 2.06297 0.00000 0.00001 0.00000 0.00001 2.06298 R10 2.88637 0.00001 0.00001 0.00006 0.00007 2.88644 R11 2.06550 0.00000 0.00001 -0.00002 -0.00001 2.06549 R12 2.87010 0.00001 0.00004 0.00000 0.00004 2.87014 R13 2.68806 -0.00004 -0.00004 -0.00003 -0.00008 2.68799 R14 2.06072 0.00000 0.00000 -0.00001 -0.00001 2.06071 R15 2.05745 0.00000 0.00001 -0.00002 -0.00001 2.05744 R16 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R17 2.06104 0.00000 0.00000 -0.00001 -0.00001 2.06103 R18 2.05677 -0.00001 0.00000 -0.00001 -0.00002 2.05676 R19 2.05710 -0.00001 0.00000 -0.00003 -0.00002 2.05707 R20 2.69141 -0.00001 -0.00010 0.00004 -0.00005 2.69135 R21 1.83203 0.00000 -0.00003 0.00003 0.00000 1.83203 A1 1.90553 0.00000 -0.00003 0.00003 0.00000 1.90553 A2 1.90966 -0.00001 -0.00002 -0.00002 -0.00004 1.90962 A3 1.93131 0.00001 0.00001 0.00002 0.00003 1.93134 A4 1.90809 0.00000 -0.00002 0.00002 0.00000 1.90809 A5 1.88363 0.00000 0.00004 -0.00006 -0.00002 1.88361 A6 1.92525 0.00001 0.00002 0.00001 0.00003 1.92528 A7 1.89901 0.00001 0.00001 0.00007 0.00007 1.89908 A8 1.91084 -0.00001 0.00004 -0.00009 -0.00006 1.91079 A9 1.79609 0.00001 -0.00001 0.00011 0.00010 1.79619 A10 1.97552 0.00000 0.00000 -0.00004 -0.00005 1.97547 A11 1.95400 -0.00001 -0.00003 0.00006 0.00003 1.95403 A12 1.91945 0.00000 0.00000 -0.00009 -0.00008 1.91936 A13 1.90731 0.00001 0.00003 -0.00001 0.00002 1.90733 A14 1.89074 0.00000 -0.00006 0.00005 -0.00001 1.89073 A15 2.00246 -0.00001 0.00004 -0.00003 0.00001 2.00247 A16 1.86761 0.00000 -0.00002 0.00004 0.00002 1.86764 A17 1.88681 0.00000 0.00001 -0.00002 -0.00001 1.88679 A18 1.90444 0.00000 0.00000 -0.00002 -0.00003 1.90441 A19 1.91166 0.00001 0.00002 0.00004 0.00007 1.91173 A20 1.95532 0.00002 0.00000 0.00006 0.00006 1.95538 A21 1.95969 -0.00004 -0.00005 -0.00013 -0.00018 1.95951 A22 1.90722 -0.00001 0.00002 0.00003 0.00004 1.90726 A23 1.76428 0.00000 0.00000 0.00000 0.00000 1.76428 A24 1.95558 0.00002 0.00001 -0.00001 0.00000 1.95558 A25 1.92453 0.00000 0.00001 -0.00004 -0.00003 1.92450 A26 1.92711 0.00000 0.00002 -0.00001 0.00001 1.92712 A27 1.92414 0.00001 0.00001 0.00005 0.00007 1.92420 A28 1.89517 0.00000 -0.00002 0.00000 -0.00001 1.89516 A29 1.89626 0.00000 -0.00001 -0.00001 -0.00002 1.89625 A30 1.89592 -0.00001 -0.00001 -0.00001 -0.00002 1.89590 A31 1.92570 -0.00001 0.00001 -0.00005 -0.00004 1.92566 A32 1.92452 0.00000 0.00001 -0.00001 0.00000 1.92451 A33 1.92133 0.00000 0.00002 -0.00004 -0.00002 1.92131 A34 1.89970 0.00000 -0.00002 0.00005 0.00003 1.89973 A35 1.90236 0.00000 -0.00002 0.00004 0.00002 1.90238 A36 1.88961 0.00000 -0.00001 0.00003 0.00002 1.88963 A37 1.90832 -0.00008 -0.00003 -0.00015 -0.00018 1.90813 A38 1.74811 0.00003 0.00009 0.00013 0.00021 1.74832 D1 0.97971 0.00000 -0.00013 -0.00008 -0.00021 0.97949 D2 -3.13623 0.00000 -0.00011 -0.00015 -0.00026 -3.13649 D3 -1.09547 0.00000 -0.00009 -0.00023 -0.00033 -1.09580 D4 -1.10425 0.00000 -0.00012 -0.00009 -0.00021 -1.10447 D5 1.06299 0.00000 -0.00010 -0.00016 -0.00026 1.06273 D6 3.10376 0.00000 -0.00008 -0.00025 -0.00033 3.10343 D7 3.09538 0.00000 -0.00013 -0.00009 -0.00022 3.09516 D8 -1.02056 0.00000 -0.00011 -0.00016 -0.00026 -1.02082 D9 1.02021 0.00000 -0.00009 -0.00024 -0.00033 1.01987 D10 1.02609 0.00000 0.00010 -0.00056 -0.00046 1.02563 D11 -1.00289 -0.00001 0.00013 -0.00063 -0.00050 -1.00339 D12 -3.13519 0.00000 0.00016 -0.00062 -0.00046 -3.13565 D13 -1.10234 0.00000 0.00004 -0.00046 -0.00041 -1.10275 D14 -3.13132 0.00000 0.00008 -0.00053 -0.00045 -3.13177 D15 1.01957 0.00000 0.00010 -0.00051 -0.00041 1.01916 D16 2.99939 0.00001 0.00007 -0.00035 -0.00028 2.99911 D17 0.97041 0.00000 0.00011 -0.00043 -0.00032 0.97009 D18 -1.16189 0.00001 0.00013 -0.00041 -0.00028 -1.16217 D19 -1.18837 0.00000 0.00000 -0.00016 -0.00016 -1.18853 D20 2.99574 0.00000 0.00001 -0.00018 -0.00017 2.99557 D21 0.91197 0.00000 0.00000 -0.00018 -0.00017 0.91179 D22 0.93342 0.00001 0.00004 -0.00018 -0.00014 0.93328 D23 -1.16565 0.00000 0.00004 -0.00019 -0.00015 -1.16580 D24 3.03376 0.00000 0.00004 -0.00019 -0.00015 3.03361 D25 3.13343 0.00000 -0.00001 -0.00020 -0.00021 3.13322 D26 1.03435 -0.00001 0.00000 -0.00021 -0.00022 1.03414 D27 -1.04942 -0.00001 -0.00001 -0.00021 -0.00022 -1.04964 D28 -1.14285 0.00000 0.00006 0.00024 0.00029 -1.14256 D29 3.02105 -0.00001 0.00002 0.00013 0.00015 3.02120 D30 0.80247 -0.00001 0.00005 0.00019 0.00024 0.80271 D31 0.99020 0.00001 0.00013 0.00018 0.00031 0.99051 D32 -1.12908 0.00000 0.00009 0.00007 0.00017 -1.12891 D33 2.93552 -0.00001 0.00012 0.00014 0.00026 2.93578 D34 3.01548 0.00001 0.00011 0.00021 0.00032 3.01580 D35 0.89620 0.00000 0.00007 0.00010 0.00018 0.89637 D36 -1.32239 0.00000 0.00010 0.00016 0.00027 -1.32212 D37 1.02003 0.00001 0.00001 0.00006 0.00007 1.02010 D38 -1.07432 0.00002 0.00002 0.00008 0.00010 -1.07422 D39 3.11383 0.00001 0.00002 0.00006 0.00008 3.11391 D40 -1.10181 0.00000 -0.00002 -0.00006 -0.00008 -1.10189 D41 3.08702 0.00000 -0.00002 -0.00004 -0.00005 3.08697 D42 0.99200 0.00000 -0.00002 -0.00006 -0.00008 0.99192 D43 -3.04237 -0.00001 -0.00004 -0.00007 -0.00011 -3.04248 D44 1.14647 -0.00001 -0.00004 -0.00005 -0.00009 1.14638 D45 -0.94856 -0.00001 -0.00004 -0.00007 -0.00011 -0.94867 D46 1.08584 -0.00001 -0.00020 -0.00022 -0.00042 1.08541 D47 3.12165 -0.00001 -0.00019 -0.00023 -0.00042 3.12123 D48 -1.13261 -0.00002 -0.00016 -0.00020 -0.00036 -1.13297 D49 -1.64314 0.00000 -0.00047 0.00036 -0.00011 -1.64324 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.869002D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5537 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5321 -DE/DX = 0.0001 ! ! R7 R(5,19) 1.3725 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5274 -DE/DX = 0.0 ! ! R11 R(9,10) 1.093 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5188 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4225 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0886 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4242 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.1791 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.4153 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6559 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.3256 -DE/DX = 0.0 ! ! A5 A(3,2,5) 107.924 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3087 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.8053 -DE/DX = 0.0 ! ! A8 A(2,5,15) 109.4833 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.9084 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1887 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.956 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.9762 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.2806 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.3316 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7325 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0063 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1061 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1161 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.5303 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.0316 -DE/DX = 0.0 ! ! A21 A(6,9,20) 112.282 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.2754 -DE/DX = 0.0 ! ! A23 A(10,9,20) 101.0858 -DE/DX = 0.0 ! ! A24 A(11,9,20) 112.0466 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2673 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4152 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2449 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5854 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.6479 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6281 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3343 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.2666 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0839 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8449 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.9974 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2669 -DE/DX = 0.0 ! ! A37 A(9,20,21) 109.3386 -DE/DX = -0.0001 ! ! A38 A(20,21,22) 100.1591 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.1332 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.6929 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.7656 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.2691 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9048 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.8321 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.3524 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.4736 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.4536 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.7907 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.4615 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.633 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.1593 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.4116 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 58.417 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 171.8525 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.6003 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.5712 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -68.0886 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.6431 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.2518 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 53.4811 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -66.7871 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.8216 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.5322 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.264 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.1273 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -65.4806 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) 173.0936 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 45.9781 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 56.7343 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -64.6916 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) 168.1929 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 172.7742 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 51.3484 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -75.7671 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 58.4433 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -61.5542 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 178.4095 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -63.1291 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 176.8734 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 56.8372 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -174.3148 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 65.6877 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -54.3485 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) 62.2138 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 178.8574 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) -64.8937 -DE/DX = 0.0 ! ! D49 D(9,20,21,22) -94.1448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.163175 0.203135 -2.030430 2 6 0 2.454107 -0.195252 -1.060546 3 1 0 2.671573 -1.258123 -1.160794 4 1 0 3.343584 0.322521 -0.709085 5 6 0 1.298058 -0.038429 -0.034474 6 6 0 0.041855 -0.724635 -0.594657 7 1 0 0.258702 -1.779053 -0.778812 8 1 0 -0.193883 -0.273723 -1.560507 9 6 0 -1.187192 -0.643488 0.308568 10 1 0 -1.002584 -1.204775 1.228109 11 6 0 -2.430767 -1.189652 -0.371100 12 1 0 -2.275112 -2.228013 -0.665605 13 1 0 -2.663674 -0.607662 -1.261286 14 1 0 -3.281425 -1.143845 0.306725 15 6 0 1.738445 -0.600013 1.321309 16 1 0 1.853888 -1.683002 1.263523 17 1 0 0.998941 -0.365524 2.084695 18 1 0 2.687700 -0.157821 1.618568 19 8 0 1.144991 1.322953 0.049263 20 8 0 -1.392116 0.666328 0.824112 21 8 0 -1.627146 1.566274 -0.254450 22 1 0 -0.727517 1.896712 -0.400574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088132 0.000000 3 H 1.774827 1.089512 0.000000 4 H 1.775830 1.087558 1.775971 0.000000 5 C 2.188749 1.553662 2.154715 2.183932 0.000000 6 C 2.724371 2.513217 2.742360 3.465695 1.537118 7 H 3.020369 2.721691 2.497844 3.733359 2.159646 8 H 2.450294 2.695918 3.056085 3.687017 2.147098 9 C 4.172845 3.915922 4.174550 4.743070 2.580744 10 H 4.756292 4.266824 4.382823 4.997452 2.871834 11 C 5.079127 5.032511 5.163544 5.978631 3.916985 12 H 5.241337 5.162713 5.065135 6.170645 4.237942 13 H 4.954538 5.138294 5.375692 6.103877 4.186218 14 H 6.076209 5.972067 6.132280 6.860965 4.723349 15 C 3.472693 2.519769 2.732156 2.747733 1.532144 16 H 3.808320 2.823997 2.593539 3.183158 2.167571 17 H 4.314287 3.469732 3.758674 3.711599 2.165026 18 H 3.704134 2.689539 2.989278 2.465539 2.162847 19 O 2.572122 2.291377 3.233674 2.531752 1.372517 20 O 4.582908 4.368946 4.914970 4.989564 2.910479 21 O 4.402133 4.517675 5.222802 5.144100 3.343692 22 H 3.725685 3.864532 4.699440 4.375742 2.825200 6 7 8 9 10 6 C 0.000000 7 H 1.092123 0.000000 8 H 1.091678 1.755534 0.000000 9 C 1.527402 2.136004 2.148681 0.000000 10 H 2.154963 2.438928 3.049136 1.093014 0.000000 11 C 2.525882 2.783319 2.693931 1.518790 2.144156 12 H 2.762882 2.575771 2.991925 2.154833 2.500500 13 H 2.788901 3.185157 2.510163 2.155395 3.051697 14 H 3.468777 3.756911 3.711681 2.153178 2.458817 15 C 2.562201 2.826709 3.484999 3.096270 2.808498 16 H 2.766724 2.593256 3.762257 3.352714 2.896443 17 H 2.867735 3.278062 3.836503 2.830382 2.333277 18 H 3.495732 3.778341 4.292257 4.119073 3.855744 19 O 2.413330 3.330715 2.633119 3.061569 3.520109 20 O 2.450297 3.357745 2.829463 1.422461 1.953452 21 O 2.854745 3.875898 2.673128 2.322411 3.204180 22 H 2.738807 3.824518 2.518133 2.677087 3.513900 11 12 13 14 15 11 C 0.000000 12 H 1.090484 0.000000 13 H 1.088756 1.769563 0.000000 14 H 1.088652 1.770172 1.768549 0.000000 15 C 4.538089 4.765171 5.103774 5.150168 0.000000 16 H 4.612337 4.589903 5.285772 5.251437 1.090657 17 H 4.298024 4.663951 4.966787 4.699839 1.088398 18 H 5.587679 5.842315 6.093696 6.190608 1.088569 19 O 4.390437 4.981717 4.466626 5.073908 2.380774 20 O 2.439670 3.372855 2.754777 2.667191 3.413391 21 O 2.873072 3.871114 2.610385 3.224330 4.301513 22 H 3.525276 4.413462 3.280460 4.033324 3.908898 16 17 18 19 20 16 H 0.000000 17 H 1.772288 0.000000 18 H 1.774113 1.764178 0.000000 19 O 3.318543 2.648636 2.652426 0.000000 20 O 4.031001 2.893258 4.237367 2.732848 0.000000 21 O 4.997963 4.012452 5.009850 2.799320 1.424232 22 H 4.716696 3.778218 4.467858 2.009438 1.858868 21 22 21 O 0.000000 22 H 0.969470 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.190056 0.082271 -2.009619 2 6 0 2.464356 -0.262394 -1.014634 3 1 0 2.677916 -1.330118 -1.051935 4 1 0 3.351061 0.270495 -0.679127 5 6 0 1.293824 -0.043475 -0.016737 6 6 0 0.042722 -0.754675 -0.556802 7 1 0 0.256967 -1.818656 -0.678351 8 1 0 -0.176185 -0.357574 -1.549853 9 6 0 -1.199335 -0.617884 0.321572 10 1 0 -1.031415 -1.127563 1.273785 11 6 0 -2.435305 -1.196008 -0.345416 12 1 0 -2.280504 -2.249881 -0.578964 13 1 0 -2.651855 -0.663812 -1.270220 14 1 0 -3.295812 -1.108723 0.315698 15 6 0 1.710933 -0.530096 1.374911 16 1 0 1.821742 -1.615099 1.379566 17 1 0 0.961235 -0.250104 2.112589 18 1 0 2.657841 -0.075957 1.661450 19 8 0 1.146416 1.321094 -0.011633 20 8 0 -1.405345 0.719602 0.759848 21 8 0 -1.619575 1.558711 -0.370833 22 1 0 -0.716189 1.876649 -0.521439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5084958 1.1347748 1.0153296 ********************************************************************** 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 -- -19.30486 -19.30375 -19.29135 -10.36387 -10.34439 Alpha occ. eigenvalues -- -10.30448 -10.29316 -10.28765 -10.27498 -1.22592 Alpha occ. eigenvalues -- -1.14837 -1.00835 -0.90479 -0.86044 -0.81148 Alpha occ. eigenvalues -- -0.79797 -0.70168 -0.65369 -0.60891 -0.59426 Alpha occ. eigenvalues -- -0.57620 -0.56203 -0.55906 -0.53249 -0.50956 Alpha occ. eigenvalues -- -0.49378 -0.48976 -0.48151 -0.47156 -0.46912 Alpha occ. eigenvalues -- -0.46659 -0.44924 -0.42815 -0.40152 -0.38041 Alpha occ. eigenvalues -- -0.36562 -0.35181 Alpha virt. eigenvalues -- 0.02531 0.03375 0.03542 0.04283 0.05156 Alpha virt. eigenvalues -- 0.05222 0.05817 0.05941 0.06314 0.07519 Alpha virt. eigenvalues -- 0.07657 0.07913 0.09182 0.10287 0.10395 Alpha virt. eigenvalues -- 0.10979 0.11347 0.11419 0.11724 0.12717 Alpha virt. eigenvalues -- 0.12753 0.13313 0.13508 0.14064 0.14223 Alpha virt. eigenvalues -- 0.14889 0.15117 0.15282 0.15631 0.15845 Alpha virt. eigenvalues -- 0.16733 0.17195 0.17937 0.18302 0.19389 Alpha virt. eigenvalues -- 0.19814 0.20074 0.20984 0.21303 0.22383 Alpha virt. eigenvalues -- 0.22498 0.22800 0.23491 0.23797 0.24462 Alpha virt. eigenvalues -- 0.24487 0.24770 0.25079 0.25331 0.25728 Alpha virt. eigenvalues -- 0.26870 0.27681 0.27881 0.28206 0.28648 Alpha virt. eigenvalues -- 0.29226 0.29477 0.30334 0.30631 0.31354 Alpha virt. eigenvalues -- 0.31876 0.32037 0.32575 0.33275 0.33526 Alpha virt. eigenvalues -- 0.34091 0.34571 0.35312 0.35498 0.35791 Alpha virt. eigenvalues -- 0.36398 0.36853 0.37532 0.37579 0.38313 Alpha virt. eigenvalues -- 0.38618 0.38748 0.39552 0.39727 0.40077 Alpha virt. eigenvalues -- 0.40291 0.40729 0.41250 0.41751 0.42302 Alpha virt. eigenvalues -- 0.42362 0.43279 0.43585 0.43756 0.44044 Alpha virt. eigenvalues -- 0.44602 0.45033 0.45341 0.45869 0.46568 Alpha virt. eigenvalues -- 0.46827 0.47150 0.47693 0.48320 0.48876 Alpha virt. eigenvalues -- 0.49223 0.50042 0.50407 0.50640 0.51113 Alpha virt. eigenvalues -- 0.51329 0.51820 0.52758 0.53141 0.53374 Alpha virt. eigenvalues -- 0.53668 0.54564 0.55224 0.55399 0.55990 Alpha virt. eigenvalues -- 0.56570 0.57032 0.57469 0.58217 0.58841 Alpha virt. eigenvalues -- 0.59318 0.59725 0.60298 0.61481 0.61895 Alpha virt. eigenvalues -- 0.62264 0.62753 0.62952 0.63937 0.64137 Alpha virt. eigenvalues -- 0.65553 0.66175 0.66381 0.67144 0.67608 Alpha virt. eigenvalues -- 0.68106 0.69401 0.69762 0.70065 0.71217 Alpha virt. eigenvalues -- 0.71501 0.73133 0.73489 0.74087 0.74848 Alpha virt. eigenvalues -- 0.75175 0.75605 0.76337 0.76820 0.78209 Alpha virt. eigenvalues -- 0.78790 0.79127 0.79288 0.80364 0.80767 Alpha virt. eigenvalues -- 0.81115 0.82262 0.82472 0.83015 0.83992 Alpha virt. eigenvalues -- 0.84515 0.85304 0.85922 0.87105 0.87491 Alpha virt. eigenvalues -- 0.88305 0.88637 0.88797 0.89145 0.90231 Alpha virt. eigenvalues -- 0.90734 0.91181 0.92019 0.92203 0.93076 Alpha virt. eigenvalues -- 0.93613 0.93900 0.94411 0.94665 0.95586 Alpha virt. eigenvalues -- 0.96538 0.96752 0.97346 0.97838 0.98002 Alpha virt. eigenvalues -- 0.99382 0.99783 0.99926 1.01133 1.01527 Alpha virt. eigenvalues -- 1.02590 1.02887 1.03029 1.04291 1.04813 Alpha virt. eigenvalues -- 1.05287 1.06254 1.06909 1.07866 1.08076 Alpha virt. eigenvalues -- 1.08850 1.09560 1.09986 1.10632 1.11070 Alpha virt. eigenvalues -- 1.11937 1.12212 1.12817 1.13721 1.14471 Alpha virt. eigenvalues -- 1.14705 1.15920 1.16275 1.16467 1.17260 Alpha virt. eigenvalues -- 1.17899 1.18347 1.18865 1.19631 1.20443 Alpha virt. eigenvalues -- 1.21283 1.21991 1.23142 1.23372 1.24163 Alpha virt. eigenvalues -- 1.24713 1.25312 1.26296 1.27573 1.28452 Alpha virt. eigenvalues -- 1.28929 1.29300 1.29995 1.31163 1.31587 Alpha virt. eigenvalues -- 1.32509 1.33098 1.33316 1.34189 1.34908 Alpha virt. eigenvalues -- 1.36136 1.36601 1.37499 1.37701 1.39000 Alpha virt. eigenvalues -- 1.39289 1.39899 1.41238 1.41592 1.42264 Alpha virt. eigenvalues -- 1.43205 1.43617 1.44127 1.45380 1.46011 Alpha virt. eigenvalues -- 1.46234 1.46998 1.47276 1.48569 1.49849 Alpha virt. eigenvalues -- 1.50494 1.51251 1.52428 1.53000 1.53989 Alpha virt. eigenvalues -- 1.54783 1.55170 1.55457 1.55972 1.56502 Alpha virt. eigenvalues -- 1.57446 1.57945 1.58778 1.59494 1.60081 Alpha virt. eigenvalues -- 1.60505 1.61267 1.61555 1.62294 1.62776 Alpha virt. eigenvalues -- 1.63116 1.63311 1.64025 1.64350 1.64733 Alpha virt. eigenvalues -- 1.66215 1.66748 1.67425 1.67807 1.70023 Alpha virt. eigenvalues -- 1.70362 1.70901 1.71650 1.72017 1.73299 Alpha virt. eigenvalues -- 1.73862 1.75284 1.76057 1.76490 1.77243 Alpha virt. eigenvalues -- 1.77599 1.78675 1.79142 1.79884 1.80003 Alpha virt. eigenvalues -- 1.81047 1.82373 1.82825 1.84423 1.84958 Alpha virt. eigenvalues -- 1.85852 1.87203 1.87811 1.88020 1.88770 Alpha virt. eigenvalues -- 1.89884 1.89955 1.90999 1.91868 1.92442 Alpha virt. eigenvalues -- 1.93981 1.94222 1.95215 1.96177 1.96682 Alpha virt. eigenvalues -- 1.97468 1.99022 2.00048 2.01269 2.01353 Alpha virt. eigenvalues -- 2.02045 2.02717 2.03184 2.05194 2.06597 Alpha virt. eigenvalues -- 2.06764 2.08201 2.08576 2.10173 2.10502 Alpha virt. eigenvalues -- 2.10939 2.11508 2.13845 2.13964 2.14978 Alpha virt. eigenvalues -- 2.15956 2.18458 2.18596 2.20698 2.20905 Alpha virt. eigenvalues -- 2.21554 2.22507 2.24293 2.24408 2.25484 Alpha virt. eigenvalues -- 2.26314 2.27845 2.27949 2.29383 2.29887 Alpha virt. eigenvalues -- 2.31503 2.32212 2.34628 2.36165 2.37064 Alpha virt. eigenvalues -- 2.37410 2.38881 2.40306 2.40470 2.42392 Alpha virt. eigenvalues -- 2.45183 2.46426 2.46876 2.49009 2.49300 Alpha virt. eigenvalues -- 2.52942 2.53460 2.56087 2.57530 2.59208 Alpha virt. eigenvalues -- 2.60444 2.61164 2.62697 2.64990 2.65576 Alpha virt. eigenvalues -- 2.67334 2.69452 2.71312 2.71874 2.74356 Alpha virt. eigenvalues -- 2.74655 2.76829 2.77891 2.81131 2.81411 Alpha virt. eigenvalues -- 2.85687 2.88174 2.90077 2.91171 2.93248 Alpha virt. eigenvalues -- 2.94304 2.95524 2.98859 2.99809 3.02563 Alpha virt. eigenvalues -- 3.03915 3.05899 3.07227 3.07520 3.08627 Alpha virt. eigenvalues -- 3.11742 3.15857 3.17901 3.19455 3.21072 Alpha virt. eigenvalues -- 3.22008 3.24130 3.26040 3.28232 3.28972 Alpha virt. eigenvalues -- 3.29216 3.29863 3.32543 3.33834 3.34416 Alpha virt. eigenvalues -- 3.36238 3.39082 3.40663 3.41033 3.42540 Alpha virt. eigenvalues -- 3.43627 3.45199 3.46646 3.47209 3.48283 Alpha virt. eigenvalues -- 3.49451 3.50237 3.50995 3.52157 3.53087 Alpha virt. eigenvalues -- 3.54301 3.55195 3.55579 3.57316 3.58047 Alpha virt. eigenvalues -- 3.58768 3.60890 3.61259 3.61664 3.63608 Alpha virt. eigenvalues -- 3.64917 3.66954 3.67645 3.68409 3.69069 Alpha virt. eigenvalues -- 3.69652 3.70514 3.71087 3.73796 3.74881 Alpha virt. eigenvalues -- 3.75165 3.75794 3.77278 3.77987 3.78382 Alpha virt. eigenvalues -- 3.79865 3.81111 3.81994 3.84766 3.85242 Alpha virt. eigenvalues -- 3.86111 3.87992 3.89026 3.90771 3.90903 Alpha virt. eigenvalues -- 3.92907 3.93970 3.94505 3.97693 3.97819 Alpha virt. eigenvalues -- 3.98638 3.98922 4.00470 4.01312 4.02426 Alpha virt. eigenvalues -- 4.03295 4.04667 4.04777 4.06155 4.06829 Alpha virt. eigenvalues -- 4.08524 4.09159 4.11056 4.11327 4.13656 Alpha virt. eigenvalues -- 4.14434 4.14637 4.16998 4.18022 4.18499 Alpha virt. eigenvalues -- 4.20065 4.20614 4.22776 4.23660 4.24782 Alpha virt. eigenvalues -- 4.27120 4.27867 4.29030 4.29755 4.34093 Alpha virt. eigenvalues -- 4.34315 4.37570 4.38478 4.40758 4.41650 Alpha virt. eigenvalues -- 4.41997 4.44739 4.45183 4.45731 4.47109 Alpha virt. eigenvalues -- 4.47651 4.48110 4.50727 4.52845 4.53953 Alpha virt. eigenvalues -- 4.54661 4.55462 4.56036 4.58266 4.60434 Alpha virt. eigenvalues -- 4.60976 4.62126 4.63093 4.64227 4.64834 Alpha virt. eigenvalues -- 4.65410 4.67840 4.69247 4.69735 4.72659 Alpha virt. eigenvalues -- 4.73405 4.75227 4.76123 4.79123 4.79808 Alpha virt. eigenvalues -- 4.81107 4.81919 4.85196 4.86201 4.87764 Alpha virt. eigenvalues -- 4.89474 4.91388 4.92688 4.93947 4.96930 Alpha virt. eigenvalues -- 4.97780 4.98191 4.99508 5.01531 5.03656 Alpha virt. eigenvalues -- 5.05386 5.07062 5.07232 5.08424 5.09105 Alpha virt. eigenvalues -- 5.10155 5.11827 5.13801 5.15908 5.16971 Alpha virt. eigenvalues -- 5.17384 5.18213 5.19497 5.20718 5.22146 Alpha virt. eigenvalues -- 5.23062 5.25060 5.25173 5.26917 5.27821 Alpha virt. eigenvalues -- 5.29305 5.30164 5.31182 5.33046 5.35268 Alpha virt. eigenvalues -- 5.36503 5.38657 5.40537 5.41743 5.44492 Alpha virt. eigenvalues -- 5.45836 5.47793 5.48155 5.52671 5.54880 Alpha virt. eigenvalues -- 5.56775 5.58585 5.58774 5.60802 5.62906 Alpha virt. eigenvalues -- 5.65633 5.66841 5.67997 5.71128 5.79130 Alpha virt. eigenvalues -- 5.84894 5.85496 5.86183 5.86441 5.89261 Alpha virt. eigenvalues -- 5.89835 5.93817 5.94596 5.96787 5.98114 Alpha virt. eigenvalues -- 5.99514 6.04156 6.06012 6.10256 6.11670 Alpha virt. eigenvalues -- 6.13446 6.21287 6.31462 6.37996 6.39139 Alpha virt. eigenvalues -- 6.43491 6.49212 6.52440 6.53346 6.55226 Alpha virt. eigenvalues -- 6.56120 6.59444 6.60816 6.61210 6.65715 Alpha virt. eigenvalues -- 6.67229 6.69823 6.73529 6.75234 6.78718 Alpha virt. eigenvalues -- 6.80533 6.81149 6.83148 6.86383 6.88299 Alpha virt. eigenvalues -- 6.98593 7.00302 7.03681 7.06415 7.08611 Alpha virt. eigenvalues -- 7.13392 7.14429 7.15510 7.17733 7.22952 Alpha virt. eigenvalues -- 7.24676 7.33056 7.47554 7.50939 7.54743 Alpha virt. eigenvalues -- 7.56487 7.60568 7.70948 7.74730 7.83173 Alpha virt. eigenvalues -- 8.27477 8.42042 15.51656 15.57716 15.64660 Alpha virt. eigenvalues -- 17.41976 17.60400 17.84030 17.94909 18.59285 Alpha virt. eigenvalues -- 19.55847 Beta occ. eigenvalues -- -19.30432 -19.29141 -19.28417 -10.36427 -10.34439 Beta occ. eigenvalues -- -10.30242 -10.29298 -10.28712 -10.27491 -1.22509 Beta occ. eigenvalues -- -1.09790 -1.00778 -0.89355 -0.85605 -0.80637 Beta occ. eigenvalues -- -0.79690 -0.70034 -0.64394 -0.60421 -0.59235 Beta occ. eigenvalues -- -0.56505 -0.55556 -0.54753 -0.52239 -0.49839 Beta occ. eigenvalues -- -0.49174 -0.48579 -0.47933 -0.46748 -0.46064 Beta occ. eigenvalues -- -0.45325 -0.44246 -0.41748 -0.37277 -0.35579 Beta occ. eigenvalues -- -0.35337 Beta virt. eigenvalues -- -0.07212 0.02588 0.03445 0.03571 0.04307 Beta virt. eigenvalues -- 0.05197 0.05247 0.05820 0.05990 0.06322 Beta virt. eigenvalues -- 0.07543 0.07690 0.07941 0.09208 0.10361 Beta virt. eigenvalues -- 0.10453 0.11017 0.11376 0.11450 0.11752 Beta virt. eigenvalues -- 0.12777 0.12815 0.13398 0.13556 0.14147 Beta virt. eigenvalues -- 0.14274 0.14912 0.15155 0.15308 0.15664 Beta virt. eigenvalues -- 0.15892 0.16791 0.17235 0.17967 0.18401 Beta virt. eigenvalues -- 0.19427 0.19840 0.20102 0.21043 0.21347 Beta virt. eigenvalues -- 0.22439 0.22578 0.22826 0.23693 0.23913 Beta virt. eigenvalues -- 0.24475 0.24519 0.24792 0.25155 0.25411 Beta virt. eigenvalues -- 0.25907 0.26991 0.27797 0.27963 0.28238 Beta virt. eigenvalues -- 0.28761 0.29362 0.29545 0.30446 0.30669 Beta virt. eigenvalues -- 0.31422 0.31893 0.32328 0.32751 0.33317 Beta virt. eigenvalues -- 0.33558 0.34136 0.34637 0.35379 0.35526 Beta virt. eigenvalues -- 0.35863 0.36535 0.36904 0.37613 0.37657 Beta virt. eigenvalues -- 0.38387 0.38675 0.38846 0.39631 0.39813 Beta virt. eigenvalues -- 0.40185 0.40376 0.40826 0.41371 0.41805 Beta virt. eigenvalues -- 0.42341 0.42391 0.43326 0.43710 0.43855 Beta virt. eigenvalues -- 0.44063 0.44704 0.45093 0.45395 0.45881 Beta virt. eigenvalues -- 0.46635 0.46864 0.47193 0.47750 0.48446 Beta virt. eigenvalues -- 0.48936 0.49241 0.50101 0.50522 0.50683 Beta virt. eigenvalues -- 0.51140 0.51483 0.51859 0.52799 0.53228 Beta virt. eigenvalues -- 0.53392 0.53752 0.54603 0.55281 0.55442 Beta virt. eigenvalues -- 0.56012 0.56621 0.57058 0.57544 0.58304 Beta virt. eigenvalues -- 0.59012 0.59378 0.59749 0.60424 0.61510 Beta virt. eigenvalues -- 0.61942 0.62308 0.62884 0.63032 0.63981 Beta virt. eigenvalues -- 0.64201 0.65807 0.66271 0.66443 0.67314 Beta virt. eigenvalues -- 0.67704 0.68197 0.69676 0.69809 0.70170 Beta virt. eigenvalues -- 0.71403 0.71587 0.73196 0.73680 0.74130 Beta virt. eigenvalues -- 0.74908 0.75293 0.75693 0.76431 0.76908 Beta virt. eigenvalues -- 0.78260 0.78837 0.79228 0.79364 0.80433 Beta virt. eigenvalues -- 0.80811 0.81130 0.82287 0.82505 0.83068 Beta virt. eigenvalues -- 0.84051 0.84568 0.85327 0.85954 0.87160 Beta virt. eigenvalues -- 0.87541 0.88319 0.88693 0.88826 0.89181 Beta virt. eigenvalues -- 0.90257 0.90825 0.91188 0.92054 0.92246 Beta virt. eigenvalues -- 0.93188 0.93639 0.94011 0.94440 0.94694 Beta virt. eigenvalues -- 0.95660 0.96648 0.96804 0.97482 0.97921 Beta virt. eigenvalues -- 0.98042 0.99416 0.99919 1.00007 1.01182 Beta virt. eigenvalues -- 1.01571 1.02719 1.02954 1.03118 1.04323 Beta virt. eigenvalues -- 1.04830 1.05337 1.06318 1.06951 1.07963 Beta virt. eigenvalues -- 1.08168 1.08865 1.09602 1.10035 1.10694 Beta virt. eigenvalues -- 1.11105 1.11976 1.12407 1.12899 1.13749 Beta virt. eigenvalues -- 1.14526 1.14736 1.15966 1.16338 1.16567 Beta virt. eigenvalues -- 1.17280 1.17954 1.18402 1.18918 1.19704 Beta virt. eigenvalues -- 1.20494 1.21316 1.22006 1.23157 1.23563 Beta virt. eigenvalues -- 1.24311 1.24777 1.25345 1.26464 1.27657 Beta virt. eigenvalues -- 1.28532 1.29015 1.29325 1.30040 1.31293 Beta virt. eigenvalues -- 1.31632 1.32652 1.33220 1.33360 1.34282 Beta virt. eigenvalues -- 1.34963 1.36315 1.36707 1.37585 1.37769 Beta virt. eigenvalues -- 1.39114 1.39443 1.39969 1.41373 1.41657 Beta virt. eigenvalues -- 1.42558 1.43395 1.43651 1.44178 1.45464 Beta virt. eigenvalues -- 1.46132 1.46404 1.47142 1.47352 1.48684 Beta virt. eigenvalues -- 1.49918 1.50586 1.51645 1.52495 1.53198 Beta virt. eigenvalues -- 1.54040 1.54858 1.55274 1.55503 1.56032 Beta virt. eigenvalues -- 1.56550 1.57565 1.57989 1.58844 1.59541 Beta virt. eigenvalues -- 1.60149 1.60599 1.61321 1.61618 1.62312 Beta virt. eigenvalues -- 1.62808 1.63250 1.63364 1.64091 1.64397 Beta virt. eigenvalues -- 1.64829 1.66407 1.66783 1.67443 1.67919 Beta virt. eigenvalues -- 1.70072 1.70416 1.70948 1.71732 1.72104 Beta virt. eigenvalues -- 1.73396 1.73962 1.75427 1.76086 1.76570 Beta virt. eigenvalues -- 1.77298 1.77630 1.78728 1.79224 1.80005 Beta virt. eigenvalues -- 1.80128 1.81185 1.82437 1.82895 1.84579 Beta virt. eigenvalues -- 1.85038 1.85929 1.87261 1.87907 1.88070 Beta virt. eigenvalues -- 1.88885 1.89937 1.90103 1.91099 1.91919 Beta virt. eigenvalues -- 1.92589 1.94038 1.94313 1.95394 1.96318 Beta virt. eigenvalues -- 1.96830 1.97528 1.99364 2.00107 2.01392 Beta virt. eigenvalues -- 2.01488 2.02228 2.02801 2.03265 2.05281 Beta virt. eigenvalues -- 2.06713 2.06889 2.08396 2.08629 2.10360 Beta virt. eigenvalues -- 2.10648 2.11094 2.11654 2.13988 2.14208 Beta virt. eigenvalues -- 2.15221 2.16169 2.18561 2.18947 2.20841 Beta virt. eigenvalues -- 2.21040 2.21751 2.22538 2.24377 2.24605 Beta virt. eigenvalues -- 2.25815 2.26494 2.28098 2.28130 2.29558 Beta virt. eigenvalues -- 2.30010 2.31713 2.32351 2.34777 2.36270 Beta virt. eigenvalues -- 2.37207 2.37549 2.39032 2.40484 2.40777 Beta virt. eigenvalues -- 2.42574 2.45424 2.46558 2.47311 2.49213 Beta virt. eigenvalues -- 2.49585 2.53069 2.54017 2.56501 2.57965 Beta virt. eigenvalues -- 2.59553 2.60752 2.61586 2.63186 2.65284 Beta virt. eigenvalues -- 2.66581 2.67626 2.70046 2.71763 2.72423 Beta virt. eigenvalues -- 2.74593 2.74965 2.77130 2.78252 2.81304 Beta virt. eigenvalues -- 2.81802 2.86245 2.88399 2.90317 2.91601 Beta virt. eigenvalues -- 2.93889 2.94865 2.95984 2.99023 3.00330 Beta virt. eigenvalues -- 3.03095 3.04083 3.06347 3.07580 3.07949 Beta virt. eigenvalues -- 3.09030 3.11967 3.16099 3.18120 3.19623 Beta virt. eigenvalues -- 3.21181 3.22135 3.24331 3.26158 3.28328 Beta virt. eigenvalues -- 3.29110 3.29437 3.29941 3.32742 3.34078 Beta virt. eigenvalues -- 3.34657 3.36461 3.39248 3.40716 3.41125 Beta virt. eigenvalues -- 3.42664 3.43730 3.45352 3.46739 3.47318 Beta virt. eigenvalues -- 3.48450 3.49559 3.50354 3.51124 3.52283 Beta virt. eigenvalues -- 3.53187 3.54409 3.55326 3.55687 3.57472 Beta virt. eigenvalues -- 3.58118 3.58851 3.61045 3.61331 3.61758 Beta virt. eigenvalues -- 3.63772 3.65028 3.67077 3.67825 3.68514 Beta virt. eigenvalues -- 3.69228 3.69843 3.70665 3.71190 3.73887 Beta virt. eigenvalues -- 3.74984 3.75306 3.75920 3.77447 3.78155 Beta virt. eigenvalues -- 3.78493 3.80003 3.81165 3.82135 3.84966 Beta virt. eigenvalues -- 3.85340 3.86206 3.88102 3.89230 3.90900 Beta virt. eigenvalues -- 3.91019 3.93038 3.94111 3.94649 3.97794 Beta virt. eigenvalues -- 3.97911 3.98801 3.99001 4.00692 4.01516 Beta virt. eigenvalues -- 4.02557 4.03421 4.04737 4.04862 4.06273 Beta virt. eigenvalues -- 4.06961 4.08675 4.09282 4.11131 4.11393 Beta virt. eigenvalues -- 4.13752 4.14548 4.14887 4.17078 4.18156 Beta virt. eigenvalues -- 4.18743 4.20206 4.20676 4.22905 4.23798 Beta virt. eigenvalues -- 4.24952 4.27277 4.28342 4.29127 4.29896 Beta virt. eigenvalues -- 4.34341 4.34504 4.37670 4.38757 4.41078 Beta virt. eigenvalues -- 4.41735 4.42137 4.44982 4.45344 4.45935 Beta virt. eigenvalues -- 4.47201 4.48021 4.48240 4.50868 4.52981 Beta virt. eigenvalues -- 4.54048 4.54846 4.55607 4.56108 4.58405 Beta virt. eigenvalues -- 4.60556 4.61024 4.62304 4.63237 4.64259 Beta virt. eigenvalues -- 4.65020 4.65559 4.67918 4.69356 4.69820 Beta virt. eigenvalues -- 4.72758 4.73475 4.75287 4.76311 4.79165 Beta virt. eigenvalues -- 4.80027 4.81169 4.81980 4.85276 4.86446 Beta virt. eigenvalues -- 4.87855 4.89726 4.91559 4.92784 4.94255 Beta virt. eigenvalues -- 4.97362 4.97872 4.98484 4.99744 5.02364 Beta virt. eigenvalues -- 5.04362 5.05477 5.07127 5.07545 5.08572 Beta virt. eigenvalues -- 5.09264 5.10228 5.11950 5.13850 5.16085 Beta virt. eigenvalues -- 5.17105 5.17590 5.18320 5.19742 5.20827 Beta virt. eigenvalues -- 5.22292 5.23124 5.25193 5.25280 5.27022 Beta virt. eigenvalues -- 5.28250 5.29478 5.30881 5.31396 5.33124 Beta virt. eigenvalues -- 5.35507 5.36621 5.38691 5.41077 5.41862 Beta virt. eigenvalues -- 5.44597 5.45931 5.47952 5.48395 5.53115 Beta virt. eigenvalues -- 5.55151 5.57006 5.58690 5.58970 5.60875 Beta virt. eigenvalues -- 5.62981 5.65751 5.66890 5.68054 5.71188 Beta virt. eigenvalues -- 5.79246 5.84982 5.85631 5.86278 5.86580 Beta virt. eigenvalues -- 5.89356 5.89877 5.93896 5.94774 5.96898 Beta virt. eigenvalues -- 5.98215 5.99740 6.04232 6.06507 6.10560 Beta virt. eigenvalues -- 6.12878 6.14408 6.21573 6.31615 6.38119 Beta virt. eigenvalues -- 6.40259 6.44081 6.50791 6.52720 6.55298 Beta virt. eigenvalues -- 6.55863 6.56961 6.60072 6.61519 6.62965 Beta virt. eigenvalues -- 6.66542 6.68217 6.70861 6.74224 6.76212 Beta virt. eigenvalues -- 6.79658 6.83161 6.83817 6.84769 6.88395 Beta virt. eigenvalues -- 6.89541 6.98856 7.00679 7.03982 7.06558 Beta virt. eigenvalues -- 7.08931 7.13882 7.15135 7.20929 7.22557 Beta virt. eigenvalues -- 7.25204 7.26931 7.33795 7.47786 7.51101 Beta virt. eigenvalues -- 7.57857 7.61753 7.63326 7.71097 7.74815 Beta virt. eigenvalues -- 7.83250 8.27512 8.42082 15.52154 15.58927 Beta virt. eigenvalues -- 15.66007 17.42059 17.60570 17.84147 17.94987 Beta virt. eigenvalues -- 18.59355 19.55929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402597 0.502820 0.004855 -0.008597 -0.107175 -0.014392 2 C 0.502820 6.803200 0.435538 0.420311 -0.569598 0.037328 3 H 0.004855 0.435538 0.359517 -0.003767 -0.032063 -0.009059 4 H -0.008597 0.420311 -0.003767 0.413765 -0.037862 0.000140 5 C -0.107175 -0.569598 -0.032063 -0.037862 6.566353 -0.363595 6 C -0.014392 0.037328 -0.009059 0.000140 -0.363595 6.627843 7 H 0.003428 0.026819 0.002874 -0.005691 -0.030674 0.111948 8 H -0.036096 -0.156283 -0.011398 -0.005377 -0.190222 0.489346 9 C 0.009203 -0.021728 -0.000927 -0.004046 0.028325 -0.157487 10 H 0.000753 0.002010 0.000548 -0.000949 0.028012 -0.141736 11 C -0.002450 -0.009248 0.000062 0.001170 -0.029146 0.171245 12 H -0.000240 -0.002019 -0.000155 0.000034 0.005025 -0.010956 13 H 0.000018 0.000664 0.000095 0.000118 0.005248 -0.018519 14 H -0.000041 0.001455 0.000240 0.000044 -0.006291 0.002719 15 C -0.001257 -0.110447 -0.019365 -0.028718 -0.371789 -0.162206 16 H -0.004435 -0.035773 -0.003556 0.001454 0.043594 0.020734 17 H 0.001602 0.011931 -0.000202 -0.001559 -0.100387 -0.049312 18 H -0.001063 -0.044737 -0.004235 -0.018220 -0.091062 0.004000 19 O 0.028781 0.082884 -0.005085 0.009286 -0.910356 0.156525 20 O 0.001539 0.008987 -0.000180 0.001245 0.006279 -0.005358 21 O 0.000249 0.001600 0.000548 -0.000572 0.025811 -0.072970 22 H -0.001503 0.000771 0.000820 -0.000957 -0.035553 0.029865 7 8 9 10 11 12 1 H 0.003428 -0.036096 0.009203 0.000753 -0.002450 -0.000240 2 C 0.026819 -0.156283 -0.021728 0.002010 -0.009248 -0.002019 3 H 0.002874 -0.011398 -0.000927 0.000548 0.000062 -0.000155 4 H -0.005691 -0.005377 -0.004046 -0.000949 0.001170 0.000034 5 C -0.030674 -0.190222 0.028325 0.028012 -0.029146 0.005025 6 C 0.111948 0.489346 -0.157487 -0.141736 0.171245 -0.010956 7 H 0.528360 -0.059182 -0.042119 0.044159 -0.057323 -0.008924 8 H -0.059182 0.693327 -0.045699 -0.001561 -0.021446 -0.003013 9 C -0.042119 -0.045699 6.100576 0.249678 -0.441624 -0.003838 10 H 0.044159 -0.001561 0.249678 0.630697 -0.132362 -0.011547 11 C -0.057323 -0.021446 -0.441624 -0.132362 6.580427 0.406968 12 H -0.008924 -0.003013 -0.003838 -0.011547 0.406968 0.382074 13 H 0.000361 -0.016004 -0.039827 0.009149 0.409144 -0.003395 14 H -0.005674 0.002957 -0.006331 -0.011623 0.417448 -0.017878 15 C -0.015307 0.055024 0.015792 -0.011334 -0.017890 0.003374 16 H -0.015617 0.011976 -0.011589 -0.004528 0.002510 0.000504 17 H 0.005385 -0.002273 0.012391 -0.048580 -0.002140 0.000790 18 H 0.001306 0.005812 0.012595 0.010360 -0.002293 -0.000100 19 O -0.001628 0.012879 -0.005746 0.003035 0.005815 -0.000148 20 O -0.000538 -0.015963 -0.264189 0.039675 0.001352 -0.010034 21 O 0.011941 -0.024967 -0.045297 0.004361 0.010679 0.003993 22 H 0.005221 0.011280 0.019886 0.004586 -0.003746 -0.001869 13 14 15 16 17 18 1 H 0.000018 -0.000041 -0.001257 -0.004435 0.001602 -0.001063 2 C 0.000664 0.001455 -0.110447 -0.035773 0.011931 -0.044737 3 H 0.000095 0.000240 -0.019365 -0.003556 -0.000202 -0.004235 4 H 0.000118 0.000044 -0.028718 0.001454 -0.001559 -0.018220 5 C 0.005248 -0.006291 -0.371789 0.043594 -0.100387 -0.091062 6 C -0.018519 0.002719 -0.162206 0.020734 -0.049312 0.004000 7 H 0.000361 -0.005674 -0.015307 -0.015617 0.005385 0.001306 8 H -0.016004 0.002957 0.055024 0.011976 -0.002273 0.005812 9 C -0.039827 -0.006331 0.015792 -0.011589 0.012391 0.012595 10 H 0.009149 -0.011623 -0.011334 -0.004528 -0.048580 0.010360 11 C 0.409144 0.417448 -0.017890 0.002510 -0.002140 -0.002293 12 H -0.003395 -0.017878 0.003374 0.000504 0.000790 -0.000100 13 H 0.372258 -0.006996 -0.003741 -0.000578 -0.000796 -0.000123 14 H -0.006996 0.400481 -0.001794 -0.000093 -0.000308 -0.000171 15 C -0.003741 -0.001794 6.599050 0.331665 0.440161 0.515913 16 H -0.000578 -0.000093 0.331665 0.397659 -0.027902 -0.009203 17 H -0.000796 -0.000308 0.440161 -0.027902 0.438802 -0.017418 18 H -0.000123 -0.000171 0.515913 -0.009203 -0.017418 0.431262 19 O -0.000632 0.001013 0.120320 -0.009019 0.032014 0.001753 20 O 0.014053 -0.018456 0.027743 0.002606 0.011309 -0.001533 21 O 0.012893 0.002486 -0.002348 -0.000611 -0.000916 0.000492 22 H -0.001288 0.000617 -0.013015 -0.000170 -0.001885 -0.000385 19 20 21 22 1 H 0.028781 0.001539 0.000249 -0.001503 2 C 0.082884 0.008987 0.001600 0.000771 3 H -0.005085 -0.000180 0.000548 0.000820 4 H 0.009286 0.001245 -0.000572 -0.000957 5 C -0.910356 0.006279 0.025811 -0.035553 6 C 0.156525 -0.005358 -0.072970 0.029865 7 H -0.001628 -0.000538 0.011941 0.005221 8 H 0.012879 -0.015963 -0.024967 0.011280 9 C -0.005746 -0.264189 -0.045297 0.019886 10 H 0.003035 0.039675 0.004361 0.004586 11 C 0.005815 0.001352 0.010679 -0.003746 12 H -0.000148 -0.010034 0.003993 -0.001869 13 H -0.000632 0.014053 0.012893 -0.001288 14 H 0.001013 -0.018456 0.002486 0.000617 15 C 0.120320 0.027743 -0.002348 -0.013015 16 H -0.009019 0.002606 -0.000611 -0.000170 17 H 0.032014 0.011309 -0.000916 -0.001885 18 H 0.001753 -0.001533 0.000492 -0.000385 19 O 9.405422 -0.012482 -0.003198 0.031670 20 O -0.012482 8.903373 -0.209922 0.021278 21 O -0.003198 -0.209922 8.558788 0.168417 22 H 0.031670 0.021278 0.168417 0.542351 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006275 0.020783 -0.004847 0.003634 -0.029868 0.009518 2 C 0.020783 0.155918 -0.012864 0.012843 -0.077595 0.022873 3 H -0.004847 -0.012864 0.012039 -0.001646 0.027620 -0.014460 4 H 0.003634 0.012843 -0.001646 -0.001850 -0.011116 0.004151 5 C -0.029868 -0.077595 0.027620 -0.011116 0.179224 -0.006603 6 C 0.009518 0.022873 -0.014460 0.004151 -0.006603 0.017254 7 H -0.000238 0.000732 0.001018 -0.000069 0.000932 -0.005251 8 H -0.003170 -0.006069 -0.000836 -0.000651 -0.007919 -0.001081 9 C -0.001800 -0.006464 0.003328 -0.001096 0.001586 -0.018041 10 H -0.000127 -0.000206 0.000143 -0.000037 -0.003142 0.004772 11 C -0.000034 -0.000654 0.000072 -0.000028 -0.000003 -0.002163 12 H -0.000010 -0.000055 0.000036 -0.000004 0.000401 -0.000223 13 H -0.000035 -0.000101 0.000062 -0.000011 0.000050 -0.000432 14 H 0.000015 -0.000020 -0.000020 0.000001 0.000623 -0.000193 15 C -0.003378 -0.001062 0.011093 -0.004784 -0.000499 -0.007350 16 H 0.000968 0.003250 -0.004586 0.001133 0.015474 0.008753 17 H -0.000460 -0.000379 0.001906 -0.000813 -0.010994 -0.007793 18 H -0.001116 -0.005676 0.001648 -0.001723 -0.013568 -0.002436 19 O 0.011116 0.029547 -0.010989 0.004678 -0.225518 0.021162 20 O 0.000195 0.001145 -0.000293 0.000134 0.004603 0.006766 21 O -0.000085 -0.000187 0.000073 -0.000030 -0.001336 0.000299 22 H -0.000077 -0.000695 0.000167 -0.000070 0.003812 -0.006046 7 8 9 10 11 12 1 H -0.000238 -0.003170 -0.001800 -0.000127 -0.000034 -0.000010 2 C 0.000732 -0.006069 -0.006464 -0.000206 -0.000654 -0.000055 3 H 0.001018 -0.000836 0.003328 0.000143 0.000072 0.000036 4 H -0.000069 -0.000651 -0.001096 -0.000037 -0.000028 -0.000004 5 C 0.000932 -0.007919 0.001586 -0.003142 -0.000003 0.000401 6 C -0.005251 -0.001081 -0.018041 0.004772 -0.002163 -0.000223 7 H 0.002905 -0.002647 0.003207 -0.001573 0.000721 -0.000087 8 H -0.002647 0.021161 -0.005818 0.002289 -0.001925 0.000067 9 C 0.003207 -0.005818 0.017128 -0.002519 0.001119 -0.000096 10 H -0.001573 0.002289 -0.002519 0.004468 -0.002260 -0.000367 11 C 0.000721 -0.001925 0.001119 -0.002260 0.008549 -0.000173 12 H -0.000087 0.000067 -0.000096 -0.000367 -0.000173 0.001083 13 H 0.000137 -0.000563 -0.000342 -0.000376 0.001117 -0.000355 14 H 0.000069 -0.000155 0.001883 0.001108 -0.001711 -0.000453 15 C 0.000742 0.000212 0.008021 -0.001706 0.001623 0.000079 16 H -0.001546 0.000658 -0.003327 -0.000101 -0.000230 -0.000035 17 H 0.000647 -0.000391 0.004145 -0.001446 0.000459 0.000033 18 H 0.000218 0.000506 0.001619 0.000270 0.000125 0.000014 19 O -0.001495 0.006887 0.006287 0.001851 0.000679 -0.000076 20 O -0.000055 0.000311 -0.008784 -0.000920 -0.000323 -0.000139 21 O -0.000105 0.000338 -0.000127 0.000118 0.000014 -0.000016 22 H 0.000121 -0.000302 0.002273 0.000264 -0.000117 -0.000010 13 14 15 16 17 18 1 H -0.000035 0.000015 -0.003378 0.000968 -0.000460 -0.001116 2 C -0.000101 -0.000020 -0.001062 0.003250 -0.000379 -0.005676 3 H 0.000062 -0.000020 0.011093 -0.004586 0.001906 0.001648 4 H -0.000011 0.000001 -0.004784 0.001133 -0.000813 -0.001723 5 C 0.000050 0.000623 -0.000499 0.015474 -0.010994 -0.013568 6 C -0.000432 -0.000193 -0.007350 0.008753 -0.007793 -0.002436 7 H 0.000137 0.000069 0.000742 -0.001546 0.000647 0.000218 8 H -0.000563 -0.000155 0.000212 0.000658 -0.000391 0.000506 9 C -0.000342 0.001883 0.008021 -0.003327 0.004145 0.001619 10 H -0.000376 0.001108 -0.001706 -0.000101 -0.001446 0.000270 11 C 0.001117 -0.001711 0.001623 -0.000230 0.000459 0.000125 12 H -0.000355 -0.000453 0.000079 -0.000035 0.000033 0.000014 13 H 0.000944 0.000099 0.000077 -0.000051 0.000034 0.000011 14 H 0.000099 -0.001156 -0.000017 -0.000003 -0.000012 0.000007 15 C 0.000077 -0.000017 0.030902 -0.019260 0.012373 0.010042 16 H -0.000051 -0.000003 -0.019260 0.012725 -0.008896 -0.003490 17 H 0.000034 -0.000012 0.012373 -0.008896 0.012749 0.002053 18 H 0.000011 0.000007 0.010042 -0.003490 0.002053 0.006765 19 O 0.000024 -0.000157 0.000625 -0.002653 0.003323 0.005583 20 O 0.000267 -0.000010 -0.002773 0.000751 -0.001108 -0.000414 21 O -0.000089 -0.000137 0.000123 -0.000056 -0.000043 0.000064 22 H 0.000018 -0.000005 0.001365 -0.000158 0.000345 0.000073 19 20 21 22 1 H 0.011116 0.000195 -0.000085 -0.000077 2 C 0.029547 0.001145 -0.000187 -0.000695 3 H -0.010989 -0.000293 0.000073 0.000167 4 H 0.004678 0.000134 -0.000030 -0.000070 5 C -0.225518 0.004603 -0.001336 0.003812 6 C 0.021162 0.006766 0.000299 -0.006046 7 H -0.001495 -0.000055 -0.000105 0.000121 8 H 0.006887 0.000311 0.000338 -0.000302 9 C 0.006287 -0.008784 -0.000127 0.002273 10 H 0.001851 -0.000920 0.000118 0.000264 11 C 0.000679 -0.000323 0.000014 -0.000117 12 H -0.000076 -0.000139 -0.000016 -0.000010 13 H 0.000024 0.000267 -0.000089 0.000018 14 H -0.000157 -0.000010 -0.000137 -0.000005 15 C 0.000625 -0.002773 0.000123 0.001365 16 H -0.002653 0.000751 -0.000056 -0.000158 17 H 0.003323 -0.001108 -0.000043 0.000345 18 H 0.005583 -0.000414 0.000064 0.000073 19 O 1.078819 -0.012402 0.001371 -0.001989 20 O -0.012402 0.026847 0.001061 -0.000774 21 O 0.001371 0.001061 -0.002790 -0.000214 22 H -0.001989 -0.000774 -0.000214 0.000995 Mulliken charges and spin densities: 1 2 1 H 0.221405 0.007257 2 C -1.386485 0.135064 3 H 0.284897 0.008664 4 H 0.268747 0.002643 5 C 2.167127 -0.153835 6 C -0.646100 0.023475 7 H 0.500877 -0.001617 8 H 0.306882 0.000904 9 C 0.642002 0.002180 10 H 0.337197 0.000505 11 C -1.287148 0.004856 12 H 0.271354 -0.000386 13 H 0.267897 0.000482 14 H 0.246197 -0.000245 15 C -1.349832 0.036447 16 H 0.310373 -0.000679 17 H 0.299296 0.005731 18 H 0.207049 0.000575 19 O -0.943103 0.916671 20 O -0.500784 0.014086 21 O -0.441455 -0.001754 22 H 0.223609 -0.001025 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.611436 0.153629 5 C 2.167127 -0.153835 6 C 0.161659 0.022762 9 C 0.979198 0.002685 11 C -0.501700 0.004706 15 C -0.533114 0.042075 19 O -0.943103 0.916671 20 O -0.500784 0.014086 21 O -0.217846 -0.002779 Electronic spatial extent (au): = 1326.7790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2878 Y= -3.2574 Z= -0.8526 Tot= 4.0709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7485 YY= -57.5976 ZZ= -55.1512 XY= 2.0824 XZ= -0.3514 YZ= -1.8728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2494 YY= -1.0985 ZZ= 1.3479 XY= 2.0824 XZ= -0.3514 YZ= -1.8728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5973 YYY= 7.6066 ZZZ= -0.0339 XYY= 0.1670 XXY= -6.8518 XXZ= -0.3383 XZZ= 0.2507 YZZ= 4.4170 YYZ= -2.0920 XYZ= 1.1844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.6564 YYYY= -369.5757 ZZZZ= -278.3757 XXXY= 10.8051 XXXZ= -7.5458 YYYX= -10.6324 YYYZ= -4.9864 ZZZX= -3.2239 ZZZY= -5.4510 XXYY= -257.8680 XXZZ= -225.0451 YYZZ= -111.1332 XXYZ= -1.3115 YYXZ= -2.3477 ZZXY= 0.3898 N-N= 5.145289975066D+02 E-N=-2.109420210541D+03 KE= 4.592979169295D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00169 -7.55156 -2.69458 -2.51893 2 C(13) 0.07602 85.45988 30.49421 28.50635 3 H(1) 0.00736 32.91677 11.74552 10.97985 4 H(1) -0.00159 -7.09629 -2.53213 -2.36707 5 C(13) -0.02874 -32.31093 -11.52934 -10.77777 6 C(13) 0.00036 0.40764 0.14546 0.13597 7 H(1) -0.00057 -2.56171 -0.91408 -0.85449 8 H(1) -0.00019 -0.83692 -0.29863 -0.27917 9 C(13) -0.00074 -0.83601 -0.29831 -0.27886 10 H(1) 0.00004 0.16517 0.05894 0.05509 11 C(13) 0.00289 3.25376 1.16102 1.08534 12 H(1) -0.00005 -0.20650 -0.07368 -0.06888 13 H(1) -0.00005 -0.22495 -0.08027 -0.07503 14 H(1) 0.00004 0.15927 0.05683 0.05313 15 C(13) 0.01691 19.00604 6.78183 6.33973 16 H(1) 0.00090 4.03189 1.43868 1.34489 17 H(1) -0.00060 -2.67529 -0.95461 -0.89238 18 H(1) -0.00036 -1.59667 -0.56973 -0.53259 19 O(17) 0.03560 -21.58038 -7.70041 -7.19844 20 O(17) 0.00700 -4.24304 -1.51402 -1.41533 21 O(17) 0.00081 -0.49315 -0.17597 -0.16450 22 H(1) 0.00033 1.46783 0.52376 0.48962 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010273 -0.007530 0.017803 2 Atom 0.042032 -0.039440 -0.002592 3 Atom -0.006243 0.014197 -0.007954 4 Atom 0.020256 -0.007162 -0.013094 5 Atom -0.011487 0.016800 -0.005313 6 Atom 0.011635 0.004194 -0.015829 7 Atom -0.001875 0.006332 -0.004457 8 Atom -0.000062 -0.000407 0.000468 9 Atom 0.007034 -0.000611 -0.006423 10 Atom 0.000648 0.001339 -0.001986 11 Atom 0.003926 -0.001233 -0.002693 12 Atom 0.000544 0.000791 -0.001334 13 Atom 0.001831 -0.000976 -0.000855 14 Atom 0.001747 -0.000537 -0.001209 15 Atom -0.021613 -0.000268 0.021881 16 Atom -0.005464 0.006784 -0.001320 17 Atom -0.007231 -0.000921 0.008152 18 Atom 0.001257 -0.003485 0.002228 19 Atom 0.546312 -1.722772 1.176460 20 Atom 0.087125 -0.039818 -0.047307 21 Atom 0.005759 -0.002148 -0.003611 22 Atom 0.019660 -0.011094 -0.008567 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005820 -0.007695 0.004363 2 Atom -0.068507 -0.095404 0.054579 3 Atom -0.005203 -0.004168 0.001077 4 Atom -0.002084 -0.004272 0.003980 5 Atom -0.002215 -0.039949 -0.003714 6 Atom 0.020222 0.007962 0.007380 7 Atom 0.003457 0.000529 0.002629 8 Atom 0.006289 0.006647 0.006563 9 Atom 0.006057 -0.002366 -0.000158 10 Atom 0.003914 -0.002335 -0.002503 11 Atom 0.004290 0.002517 0.001341 12 Atom 0.001794 0.000341 0.000529 13 Atom 0.001589 0.001466 0.000521 14 Atom 0.001479 -0.000280 0.000047 15 Atom -0.013229 0.018480 -0.034895 16 Atom -0.002340 0.000887 -0.004068 17 Atom -0.000887 -0.002426 -0.009500 18 Atom -0.004426 0.009046 -0.005576 19 Atom 0.103792 -2.575638 -0.120277 20 Atom 0.036501 0.003691 -0.000060 21 Atom -0.001570 0.004190 0.001889 22 Atom -0.011913 0.012872 -0.004732 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0153 -8.153 -2.909 -2.720 0.8250 0.5525 0.1190 1 H(1) Bbb -0.0056 -3.014 -1.075 -1.005 -0.4967 0.8093 -0.3136 Bcc 0.0209 11.167 3.985 3.725 -0.2696 0.1996 0.9421 Baa -0.0786 -10.550 -3.765 -3.519 0.0169 0.8222 -0.5690 2 C(13) Bbb -0.0782 -10.490 -3.743 -3.499 0.6987 0.3973 0.5950 Bcc 0.1568 21.040 7.508 7.018 0.7153 -0.4076 -0.5677 Baa -0.0116 -6.195 -2.211 -2.067 0.6712 0.1047 0.7339 3 H(1) Bbb -0.0040 -2.140 -0.764 -0.714 0.6992 0.2396 -0.6736 Bcc 0.0156 8.336 2.974 2.780 -0.2464 0.9652 0.0876 Baa -0.0153 -8.182 -2.919 -2.729 0.0840 -0.4189 0.9042 4 H(1) Bbb -0.0057 -3.040 -1.085 -1.014 0.1393 0.9034 0.4056 Bcc 0.0210 11.221 4.004 3.743 0.9867 -0.0919 -0.1342 Baa -0.0487 -6.539 -2.333 -2.181 0.7317 0.0632 0.6787 5 C(13) Bbb 0.0170 2.276 0.812 0.759 -0.1024 0.9946 0.0178 Bcc 0.0318 4.263 1.521 1.422 -0.6739 -0.0825 0.7342 Baa -0.0184 -2.468 -0.881 -0.823 -0.1102 -0.2182 0.9697 6 C(13) Bbb -0.0126 -1.690 -0.603 -0.564 -0.6560 0.7489 0.0940 Bcc 0.0310 4.158 1.484 1.387 0.7467 0.6257 0.2256 Baa -0.0051 -2.718 -0.970 -0.907 0.1176 -0.2564 0.9594 7 H(1) Bbb -0.0031 -1.632 -0.582 -0.544 0.9371 -0.2911 -0.1926 Bcc 0.0082 4.350 1.552 1.451 0.3286 0.9217 0.2060 Baa -0.0066 -3.503 -1.250 -1.168 -0.3235 0.8247 -0.4639 8 H(1) Bbb -0.0064 -3.440 -1.228 -1.148 0.7527 -0.0728 -0.6543 Bcc 0.0130 6.943 2.477 2.316 0.5734 0.5608 0.5972 Baa -0.0070 -0.942 -0.336 -0.314 0.2513 -0.2142 0.9439 9 C(13) Bbb -0.0036 -0.487 -0.174 -0.162 -0.4182 0.8555 0.3055 Bcc 0.0106 1.428 0.510 0.476 0.8729 0.4715 -0.1254 Baa -0.0034 -1.812 -0.647 -0.605 0.3036 0.2368 0.9229 10 H(1) Bbb -0.0029 -1.566 -0.559 -0.522 0.7188 -0.6928 -0.0586 Bcc 0.0063 3.378 1.205 1.127 0.6255 0.6812 -0.3805 Baa -0.0037 -0.495 -0.177 -0.165 -0.5455 0.7574 0.3589 11 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 -0.0411 -0.4519 0.8911 Bcc 0.0072 0.963 0.344 0.321 0.8371 0.4713 0.2776 Baa -0.0015 -0.784 -0.280 -0.261 0.1266 -0.3204 0.9388 12 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 0.7311 -0.6095 -0.3066 Bcc 0.0026 1.368 0.488 0.456 0.6704 0.7251 0.1570 Baa -0.0017 -0.929 -0.332 -0.310 -0.4985 0.7883 0.3606 13 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 -0.1499 -0.4881 0.8598 Bcc 0.0031 1.680 0.599 0.560 0.8538 0.3745 0.3615 Baa -0.0014 -0.752 -0.268 -0.251 0.3652 -0.6544 0.6621 14 H(1) Bbb -0.0011 -0.575 -0.205 -0.192 -0.2489 0.6167 0.7468 Bcc 0.0025 1.327 0.474 0.443 0.8970 0.4376 -0.0623 Baa -0.0284 -3.817 -1.362 -1.273 0.9544 0.0995 -0.2815 15 C(13) Bbb -0.0258 -3.460 -1.235 -1.154 0.0820 0.8191 0.5678 Bcc 0.0542 7.277 2.597 2.427 0.2870 -0.5650 0.7735 Baa -0.0059 -3.148 -1.123 -1.050 0.9848 0.1685 -0.0410 16 H(1) Bbb -0.0030 -1.605 -0.573 -0.535 -0.0262 0.3782 0.9254 Bcc 0.0089 4.753 1.696 1.586 -0.1714 0.9103 -0.3769 Baa -0.0092 -4.898 -1.748 -1.634 0.7419 0.5387 0.3991 17 H(1) Bbb -0.0051 -2.710 -0.967 -0.904 0.6664 -0.6582 -0.3504 Bcc 0.0143 7.609 2.715 2.538 -0.0739 -0.5259 0.8473 Baa -0.0076 -4.054 -1.446 -1.352 -0.5454 0.4067 0.7329 18 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 0.5555 0.8302 -0.0473 Bcc 0.0137 7.324 2.613 2.443 0.6277 -0.3813 0.6787 Baa -1.7341 125.476 44.773 41.854 0.7091 0.2964 0.6398 19 O(17) Bbb -1.7270 124.966 44.591 41.684 -0.2414 0.9546 -0.1746 Bcc 3.4611 -250.442 -89.364 -83.539 -0.6625 -0.0306 0.7485 Baa -0.0500 3.615 1.290 1.206 -0.2486 0.8968 0.3660 20 O(17) Bbb -0.0470 3.401 1.213 1.134 0.0723 -0.3596 0.9303 Bcc 0.0970 -7.016 -2.503 -2.340 0.9659 0.2578 0.0246 Baa -0.0065 0.468 0.167 0.156 -0.3390 -0.4770 0.8109 21 O(17) Bbb -0.0010 0.069 0.025 0.023 -0.0925 0.8746 0.4759 Bcc 0.0074 -0.537 -0.192 -0.179 0.9362 -0.0863 0.3406 Baa -0.0152 -8.121 -2.898 -2.709 0.2628 0.9502 0.1674 22 H(1) Bbb -0.0135 -7.229 -2.579 -2.411 -0.3788 -0.0580 0.9237 Bcc 0.0288 15.350 5.477 5.120 0.8874 -0.3061 0.3447 --------------------------------------------------------------------------------- 1\1\GINC-NODE141\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\30-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M013\\0,2\H,2.16317461 31,0.2031352601,-2.0304301543\C,2.4541073392,-0.1952521309,-1.06054561 63\H,2.6715734424,-1.258122871,-1.1607940489\H,3.343583984,0.322520550 3,-0.7090850475\C,1.2980583178,-0.0384290255,-0.0344736169\C,0.0418552 381,-0.7246354945,-0.5946573147\H,0.2587023089,-1.77905286,-0.77881249 54\H,-0.193883091,-0.2737225779,-1.5605066434\C,-1.1871915053,-0.64348 75098,0.3085680929\H,-1.0025835475,-1.2047750442,1.2281091624\C,-2.430 7668329,-1.1896523076,-0.3710997478\H,-2.2751118999,-2.2280132751,-0.6 65605151\H,-2.6636744725,-0.6076624697,-1.261285902\H,-3.2814246617,-1 .1438454099,0.3067245692\C,1.7384452524,-0.6000125314,1.3213091932\H,1 .8538879164,-1.6830019631,1.2635229986\H,0.9989406553,-0.3655242084,2. 0846951329\H,2.6877001348,-0.1578208288,1.618568442\O,1.1449913069,1.3 229532816,0.0492630241\O,-1.3921156075,0.6663280825,0.8241117602\O,-1. 6271456196,1.5662737649,-0.2544501575\H,-0.7275172714,1.8967115687,-0. 4005744798\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0180136\S2=0.75 4498\S2-1=0.\S2A=0.750016\RMSD=6.431e-09\RMSF=2.088e-05\Dipole=0.90027 11,-1.2562167,-0.4201954\Quadrupole=-0.2060445,-0.6396743,0.8457188,1. 5401596,-0.1509885,-1.5094502\PG=C01 [X(C6H13O3)]\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 7 days 16 hours 3 minutes 36.5 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 09:54:11 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "42-mha-r13-avtz.chk" ---- M013 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.1631746131,0.2031352601,-2.0304301543 C,0,2.4541073392,-0.1952521309,-1.0605456163 H,0,2.6715734424,-1.258122871,-1.1607940489 H,0,3.343583984,0.3225205503,-0.7090850475 C,0,1.2980583178,-0.0384290255,-0.0344736169 C,0,0.0418552381,-0.7246354945,-0.5946573147 H,0,0.2587023089,-1.77905286,-0.7788124954 H,0,-0.193883091,-0.2737225779,-1.5605066434 C,0,-1.1871915053,-0.6434875098,0.3085680929 H,0,-1.0025835475,-1.2047750442,1.2281091624 C,0,-2.4307668329,-1.1896523076,-0.3710997478 H,0,-2.2751118999,-2.2280132751,-0.665605151 H,0,-2.6636744725,-0.6076624697,-1.261285902 H,0,-3.2814246617,-1.1438454099,0.3067245692 C,0,1.7384452524,-0.6000125314,1.3213091932 H,0,1.8538879164,-1.6830019631,1.2635229986 H,0,0.9989406553,-0.3655242084,2.0846951329 H,0,2.6877001348,-0.1578208288,1.618568442 O,0,1.1449913069,1.3229532816,0.0492630241 O,0,-1.3921156075,0.6663280825,0.8241117602 O,0,-1.6271456196,1.5662737649,-0.2544501575 H,0,-0.7275172714,1.8967115687,-0.4005744798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5537 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5371 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5321 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.3725 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5274 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.093 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5188 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.4225 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4242 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9695 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.1791 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.4153 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6559 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.3256 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 107.924 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3087 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 108.8053 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 109.4833 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.9084 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.1887 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.956 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.9762 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.2806 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.3316 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7325 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0063 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.1061 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1161 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.5303 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.0316 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 112.282 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.2754 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 101.0858 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 112.0466 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.2673 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.4152 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.2449 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.5854 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.6479 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.6281 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.3343 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.2666 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0839 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8449 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.9974 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2669 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 109.3386 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 100.1591 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.1332 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.6929 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.7656 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.2691 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.9048 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 177.8321 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.3524 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.4736 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 58.4536 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 58.7907 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.4615 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.633 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -63.1593 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -179.4116 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 58.417 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 171.8525 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 55.6003 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -66.5712 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -68.0886 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 171.6431 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.2518 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 53.4811 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -66.7871 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 173.8216 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.5322 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.264 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.1273 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -65.4806 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) 173.0936 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 45.9781 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 56.7343 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -64.6916 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) 168.1929 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 172.7742 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 51.3484 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -75.7671 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 58.4433 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -61.5542 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 178.4095 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -63.1291 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 176.8734 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 56.8372 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -174.3148 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 65.6877 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -54.3485 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) 62.2138 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) 178.8574 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) -64.8937 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) -94.1448 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.163175 0.203135 -2.030430 2 6 0 2.454107 -0.195252 -1.060546 3 1 0 2.671573 -1.258123 -1.160794 4 1 0 3.343584 0.322521 -0.709085 5 6 0 1.298058 -0.038429 -0.034474 6 6 0 0.041855 -0.724635 -0.594657 7 1 0 0.258702 -1.779053 -0.778812 8 1 0 -0.193883 -0.273723 -1.560507 9 6 0 -1.187192 -0.643488 0.308568 10 1 0 -1.002584 -1.204775 1.228109 11 6 0 -2.430767 -1.189652 -0.371100 12 1 0 -2.275112 -2.228013 -0.665605 13 1 0 -2.663674 -0.607662 -1.261286 14 1 0 -3.281425 -1.143845 0.306725 15 6 0 1.738445 -0.600013 1.321309 16 1 0 1.853888 -1.683002 1.263523 17 1 0 0.998941 -0.365524 2.084695 18 1 0 2.687700 -0.157821 1.618568 19 8 0 1.144991 1.322953 0.049263 20 8 0 -1.392116 0.666328 0.824112 21 8 0 -1.627146 1.566274 -0.254450 22 1 0 -0.727517 1.896712 -0.400574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088132 0.000000 3 H 1.774827 1.089512 0.000000 4 H 1.775830 1.087558 1.775971 0.000000 5 C 2.188749 1.553662 2.154715 2.183932 0.000000 6 C 2.724371 2.513217 2.742360 3.465695 1.537118 7 H 3.020369 2.721691 2.497844 3.733359 2.159646 8 H 2.450294 2.695918 3.056085 3.687017 2.147098 9 C 4.172845 3.915922 4.174550 4.743070 2.580744 10 H 4.756292 4.266824 4.382823 4.997452 2.871834 11 C 5.079127 5.032511 5.163544 5.978631 3.916985 12 H 5.241337 5.162713 5.065135 6.170645 4.237942 13 H 4.954538 5.138294 5.375692 6.103877 4.186218 14 H 6.076209 5.972067 6.132280 6.860965 4.723349 15 C 3.472693 2.519769 2.732156 2.747733 1.532144 16 H 3.808320 2.823997 2.593539 3.183158 2.167571 17 H 4.314287 3.469732 3.758674 3.711599 2.165026 18 H 3.704134 2.689539 2.989278 2.465539 2.162847 19 O 2.572122 2.291377 3.233674 2.531752 1.372517 20 O 4.582908 4.368946 4.914970 4.989564 2.910479 21 O 4.402133 4.517675 5.222802 5.144100 3.343692 22 H 3.725685 3.864532 4.699440 4.375742 2.825200 6 7 8 9 10 6 C 0.000000 7 H 1.092123 0.000000 8 H 1.091678 1.755534 0.000000 9 C 1.527402 2.136004 2.148681 0.000000 10 H 2.154963 2.438928 3.049136 1.093014 0.000000 11 C 2.525882 2.783319 2.693931 1.518790 2.144156 12 H 2.762882 2.575771 2.991925 2.154833 2.500500 13 H 2.788901 3.185157 2.510163 2.155395 3.051697 14 H 3.468777 3.756911 3.711681 2.153178 2.458817 15 C 2.562201 2.826709 3.484999 3.096270 2.808498 16 H 2.766724 2.593256 3.762257 3.352714 2.896443 17 H 2.867735 3.278062 3.836503 2.830382 2.333277 18 H 3.495732 3.778341 4.292257 4.119073 3.855744 19 O 2.413330 3.330715 2.633119 3.061569 3.520109 20 O 2.450297 3.357745 2.829463 1.422461 1.953452 21 O 2.854745 3.875898 2.673128 2.322411 3.204180 22 H 2.738807 3.824518 2.518133 2.677087 3.513900 11 12 13 14 15 11 C 0.000000 12 H 1.090484 0.000000 13 H 1.088756 1.769563 0.000000 14 H 1.088652 1.770172 1.768549 0.000000 15 C 4.538089 4.765171 5.103774 5.150168 0.000000 16 H 4.612337 4.589903 5.285772 5.251437 1.090657 17 H 4.298024 4.663951 4.966787 4.699839 1.088398 18 H 5.587679 5.842315 6.093696 6.190608 1.088569 19 O 4.390437 4.981717 4.466626 5.073908 2.380774 20 O 2.439670 3.372855 2.754777 2.667191 3.413391 21 O 2.873072 3.871114 2.610385 3.224330 4.301513 22 H 3.525276 4.413462 3.280460 4.033324 3.908898 16 17 18 19 20 16 H 0.000000 17 H 1.772288 0.000000 18 H 1.774113 1.764178 0.000000 19 O 3.318543 2.648636 2.652426 0.000000 20 O 4.031001 2.893258 4.237367 2.732848 0.000000 21 O 4.997963 4.012452 5.009850 2.799320 1.424232 22 H 4.716696 3.778218 4.467858 2.009438 1.858868 21 22 21 O 0.000000 22 H 0.969470 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.190056 0.082271 -2.009619 2 6 0 2.464356 -0.262394 -1.014634 3 1 0 2.677916 -1.330118 -1.051935 4 1 0 3.351061 0.270495 -0.679127 5 6 0 1.293824 -0.043475 -0.016737 6 6 0 0.042722 -0.754675 -0.556802 7 1 0 0.256967 -1.818656 -0.678351 8 1 0 -0.176185 -0.357574 -1.549853 9 6 0 -1.199335 -0.617884 0.321572 10 1 0 -1.031415 -1.127563 1.273785 11 6 0 -2.435305 -1.196008 -0.345416 12 1 0 -2.280504 -2.249881 -0.578964 13 1 0 -2.651855 -0.663812 -1.270220 14 1 0 -3.295812 -1.108723 0.315698 15 6 0 1.710933 -0.530096 1.374911 16 1 0 1.821742 -1.615099 1.379566 17 1 0 0.961235 -0.250104 2.112589 18 1 0 2.657841 -0.075957 1.661450 19 8 0 1.146416 1.321094 -0.011633 20 8 0 -1.405345 0.719602 0.759848 21 8 0 -1.619575 1.558711 -0.370833 22 1 0 -0.716189 1.876649 -0.521439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5084958 1.1347748 1.0153296 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 514.5438658824 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 = 514.5289975066 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-r13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.018013627 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 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 0.11288612D+03 **** Warning!!: The largest beta MO coefficient is 0.11392864D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.06D+01 1.72D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.25D+00 4.01D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.49D-01 1.03D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.33D-03 9.86D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.29D-05 7.66D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 5.01D-07 5.62D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 5.74D-09 6.57D-06. 45 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 5.87D-11 6.82D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 6.24D-13 4.76D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 3.77D-14 8.88D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.24D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 515 with 69 vectors. Isotropic polarizability for W= 0.000000 90.22 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 -- -19.30486 -19.30375 -19.29135 -10.36387 -10.34439 Alpha occ. eigenvalues -- -10.30448 -10.29316 -10.28765 -10.27498 -1.22592 Alpha occ. eigenvalues -- -1.14837 -1.00835 -0.90479 -0.86044 -0.81148 Alpha occ. eigenvalues -- -0.79797 -0.70168 -0.65369 -0.60891 -0.59426 Alpha occ. eigenvalues -- -0.57620 -0.56203 -0.55906 -0.53249 -0.50956 Alpha occ. eigenvalues -- -0.49378 -0.48976 -0.48151 -0.47156 -0.46912 Alpha occ. eigenvalues -- -0.46659 -0.44924 -0.42815 -0.40152 -0.38041 Alpha occ. eigenvalues -- -0.36562 -0.35181 Alpha virt. eigenvalues -- 0.02531 0.03375 0.03542 0.04283 0.05156 Alpha virt. eigenvalues -- 0.05222 0.05817 0.05941 0.06314 0.07519 Alpha virt. eigenvalues -- 0.07657 0.07913 0.09182 0.10287 0.10395 Alpha virt. eigenvalues -- 0.10979 0.11347 0.11419 0.11724 0.12717 Alpha virt. eigenvalues -- 0.12753 0.13313 0.13508 0.14064 0.14223 Alpha virt. eigenvalues -- 0.14889 0.15117 0.15282 0.15631 0.15845 Alpha virt. eigenvalues -- 0.16733 0.17195 0.17937 0.18302 0.19389 Alpha virt. eigenvalues -- 0.19814 0.20074 0.20984 0.21303 0.22383 Alpha virt. eigenvalues -- 0.22498 0.22800 0.23491 0.23797 0.24462 Alpha virt. eigenvalues -- 0.24487 0.24770 0.25079 0.25331 0.25728 Alpha virt. eigenvalues -- 0.26870 0.27681 0.27881 0.28206 0.28648 Alpha virt. eigenvalues -- 0.29226 0.29477 0.30334 0.30631 0.31354 Alpha virt. eigenvalues -- 0.31876 0.32037 0.32575 0.33275 0.33526 Alpha virt. eigenvalues -- 0.34091 0.34571 0.35312 0.35498 0.35791 Alpha virt. eigenvalues -- 0.36398 0.36853 0.37532 0.37579 0.38313 Alpha virt. eigenvalues -- 0.38618 0.38748 0.39552 0.39727 0.40077 Alpha virt. eigenvalues -- 0.40291 0.40729 0.41250 0.41751 0.42302 Alpha virt. eigenvalues -- 0.42362 0.43279 0.43585 0.43756 0.44044 Alpha virt. eigenvalues -- 0.44602 0.45033 0.45341 0.45869 0.46568 Alpha virt. eigenvalues -- 0.46827 0.47150 0.47693 0.48320 0.48876 Alpha virt. eigenvalues -- 0.49223 0.50042 0.50407 0.50640 0.51113 Alpha virt. eigenvalues -- 0.51329 0.51820 0.52758 0.53141 0.53374 Alpha virt. eigenvalues -- 0.53668 0.54564 0.55224 0.55399 0.55990 Alpha virt. eigenvalues -- 0.56570 0.57032 0.57469 0.58217 0.58841 Alpha virt. eigenvalues -- 0.59318 0.59725 0.60298 0.61481 0.61895 Alpha virt. eigenvalues -- 0.62264 0.62753 0.62952 0.63937 0.64137 Alpha virt. eigenvalues -- 0.65553 0.66175 0.66381 0.67144 0.67608 Alpha virt. eigenvalues -- 0.68106 0.69401 0.69762 0.70065 0.71217 Alpha virt. eigenvalues -- 0.71501 0.73133 0.73489 0.74087 0.74848 Alpha virt. eigenvalues -- 0.75175 0.75605 0.76337 0.76820 0.78209 Alpha virt. eigenvalues -- 0.78790 0.79127 0.79288 0.80364 0.80767 Alpha virt. eigenvalues -- 0.81115 0.82262 0.82472 0.83015 0.83992 Alpha virt. eigenvalues -- 0.84515 0.85304 0.85922 0.87105 0.87491 Alpha virt. eigenvalues -- 0.88305 0.88637 0.88797 0.89145 0.90231 Alpha virt. eigenvalues -- 0.90734 0.91181 0.92019 0.92203 0.93076 Alpha virt. eigenvalues -- 0.93613 0.93900 0.94411 0.94665 0.95586 Alpha virt. eigenvalues -- 0.96538 0.96752 0.97346 0.97838 0.98002 Alpha virt. eigenvalues -- 0.99382 0.99783 0.99926 1.01133 1.01527 Alpha virt. eigenvalues -- 1.02590 1.02887 1.03029 1.04291 1.04813 Alpha virt. eigenvalues -- 1.05287 1.06254 1.06909 1.07866 1.08076 Alpha virt. eigenvalues -- 1.08850 1.09560 1.09986 1.10632 1.11070 Alpha virt. eigenvalues -- 1.11937 1.12212 1.12817 1.13721 1.14471 Alpha virt. eigenvalues -- 1.14705 1.15920 1.16275 1.16467 1.17260 Alpha virt. eigenvalues -- 1.17899 1.18347 1.18865 1.19631 1.20443 Alpha virt. eigenvalues -- 1.21283 1.21991 1.23142 1.23372 1.24163 Alpha virt. eigenvalues -- 1.24713 1.25312 1.26296 1.27573 1.28452 Alpha virt. eigenvalues -- 1.28929 1.29300 1.29995 1.31163 1.31587 Alpha virt. eigenvalues -- 1.32509 1.33098 1.33316 1.34189 1.34908 Alpha virt. eigenvalues -- 1.36136 1.36601 1.37499 1.37701 1.39000 Alpha virt. eigenvalues -- 1.39289 1.39899 1.41238 1.41592 1.42264 Alpha virt. eigenvalues -- 1.43205 1.43617 1.44127 1.45380 1.46011 Alpha virt. eigenvalues -- 1.46234 1.46998 1.47276 1.48569 1.49849 Alpha virt. eigenvalues -- 1.50494 1.51251 1.52428 1.53000 1.53989 Alpha virt. eigenvalues -- 1.54783 1.55170 1.55457 1.55972 1.56502 Alpha virt. eigenvalues -- 1.57446 1.57945 1.58778 1.59494 1.60081 Alpha virt. eigenvalues -- 1.60505 1.61267 1.61555 1.62294 1.62776 Alpha virt. eigenvalues -- 1.63116 1.63311 1.64025 1.64350 1.64733 Alpha virt. eigenvalues -- 1.66215 1.66748 1.67425 1.67807 1.70023 Alpha virt. eigenvalues -- 1.70362 1.70901 1.71650 1.72017 1.73299 Alpha virt. eigenvalues -- 1.73862 1.75284 1.76057 1.76490 1.77243 Alpha virt. eigenvalues -- 1.77599 1.78675 1.79142 1.79884 1.80003 Alpha virt. eigenvalues -- 1.81047 1.82373 1.82825 1.84423 1.84958 Alpha virt. eigenvalues -- 1.85852 1.87203 1.87811 1.88020 1.88770 Alpha virt. eigenvalues -- 1.89884 1.89955 1.90999 1.91868 1.92442 Alpha virt. eigenvalues -- 1.93981 1.94222 1.95215 1.96177 1.96682 Alpha virt. eigenvalues -- 1.97468 1.99022 2.00048 2.01269 2.01353 Alpha virt. eigenvalues -- 2.02045 2.02717 2.03184 2.05194 2.06597 Alpha virt. eigenvalues -- 2.06764 2.08201 2.08576 2.10173 2.10502 Alpha virt. eigenvalues -- 2.10939 2.11508 2.13845 2.13964 2.14978 Alpha virt. eigenvalues -- 2.15956 2.18458 2.18596 2.20698 2.20905 Alpha virt. eigenvalues -- 2.21554 2.22507 2.24293 2.24408 2.25484 Alpha virt. eigenvalues -- 2.26314 2.27845 2.27949 2.29383 2.29887 Alpha virt. eigenvalues -- 2.31503 2.32212 2.34628 2.36165 2.37064 Alpha virt. eigenvalues -- 2.37410 2.38881 2.40306 2.40470 2.42392 Alpha virt. eigenvalues -- 2.45183 2.46426 2.46876 2.49009 2.49300 Alpha virt. eigenvalues -- 2.52942 2.53460 2.56087 2.57530 2.59208 Alpha virt. eigenvalues -- 2.60444 2.61164 2.62697 2.64990 2.65576 Alpha virt. eigenvalues -- 2.67334 2.69452 2.71312 2.71874 2.74356 Alpha virt. eigenvalues -- 2.74655 2.76829 2.77891 2.81131 2.81411 Alpha virt. eigenvalues -- 2.85687 2.88174 2.90077 2.91171 2.93248 Alpha virt. eigenvalues -- 2.94304 2.95524 2.98859 2.99809 3.02563 Alpha virt. eigenvalues -- 3.03915 3.05899 3.07227 3.07520 3.08627 Alpha virt. eigenvalues -- 3.11742 3.15857 3.17901 3.19455 3.21072 Alpha virt. eigenvalues -- 3.22008 3.24130 3.26040 3.28232 3.28972 Alpha virt. eigenvalues -- 3.29216 3.29863 3.32543 3.33834 3.34416 Alpha virt. eigenvalues -- 3.36238 3.39082 3.40663 3.41033 3.42540 Alpha virt. eigenvalues -- 3.43627 3.45199 3.46646 3.47209 3.48283 Alpha virt. eigenvalues -- 3.49451 3.50237 3.50995 3.52157 3.53087 Alpha virt. eigenvalues -- 3.54301 3.55195 3.55579 3.57316 3.58047 Alpha virt. eigenvalues -- 3.58768 3.60890 3.61259 3.61664 3.63608 Alpha virt. eigenvalues -- 3.64917 3.66954 3.67645 3.68409 3.69069 Alpha virt. eigenvalues -- 3.69652 3.70514 3.71087 3.73796 3.74881 Alpha virt. eigenvalues -- 3.75165 3.75794 3.77278 3.77987 3.78382 Alpha virt. eigenvalues -- 3.79865 3.81111 3.81994 3.84766 3.85242 Alpha virt. eigenvalues -- 3.86111 3.87992 3.89026 3.90771 3.90903 Alpha virt. eigenvalues -- 3.92907 3.93970 3.94505 3.97693 3.97819 Alpha virt. eigenvalues -- 3.98638 3.98922 4.00470 4.01312 4.02426 Alpha virt. eigenvalues -- 4.03295 4.04667 4.04777 4.06155 4.06829 Alpha virt. eigenvalues -- 4.08524 4.09159 4.11056 4.11327 4.13657 Alpha virt. eigenvalues -- 4.14434 4.14637 4.16998 4.18022 4.18499 Alpha virt. eigenvalues -- 4.20065 4.20614 4.22776 4.23660 4.24782 Alpha virt. eigenvalues -- 4.27120 4.27867 4.29030 4.29755 4.34093 Alpha virt. eigenvalues -- 4.34315 4.37570 4.38478 4.40758 4.41650 Alpha virt. eigenvalues -- 4.41997 4.44739 4.45183 4.45731 4.47109 Alpha virt. eigenvalues -- 4.47651 4.48110 4.50727 4.52845 4.53953 Alpha virt. eigenvalues -- 4.54661 4.55462 4.56036 4.58266 4.60434 Alpha virt. eigenvalues -- 4.60976 4.62126 4.63093 4.64227 4.64834 Alpha virt. eigenvalues -- 4.65410 4.67840 4.69247 4.69735 4.72659 Alpha virt. eigenvalues -- 4.73405 4.75227 4.76123 4.79123 4.79808 Alpha virt. eigenvalues -- 4.81107 4.81919 4.85196 4.86201 4.87764 Alpha virt. eigenvalues -- 4.89474 4.91388 4.92688 4.93947 4.96930 Alpha virt. eigenvalues -- 4.97780 4.98191 4.99508 5.01531 5.03656 Alpha virt. eigenvalues -- 5.05386 5.07062 5.07232 5.08424 5.09105 Alpha virt. eigenvalues -- 5.10155 5.11827 5.13801 5.15908 5.16971 Alpha virt. eigenvalues -- 5.17384 5.18213 5.19497 5.20718 5.22146 Alpha virt. eigenvalues -- 5.23062 5.25060 5.25173 5.26917 5.27821 Alpha virt. eigenvalues -- 5.29305 5.30164 5.31182 5.33046 5.35268 Alpha virt. eigenvalues -- 5.36503 5.38657 5.40537 5.41743 5.44492 Alpha virt. eigenvalues -- 5.45836 5.47793 5.48155 5.52671 5.54880 Alpha virt. eigenvalues -- 5.56775 5.58585 5.58774 5.60802 5.62906 Alpha virt. eigenvalues -- 5.65633 5.66841 5.67997 5.71128 5.79130 Alpha virt. eigenvalues -- 5.84894 5.85496 5.86183 5.86441 5.89261 Alpha virt. eigenvalues -- 5.89835 5.93817 5.94596 5.96787 5.98114 Alpha virt. eigenvalues -- 5.99514 6.04156 6.06012 6.10256 6.11670 Alpha virt. eigenvalues -- 6.13446 6.21287 6.31462 6.37996 6.39139 Alpha virt. eigenvalues -- 6.43491 6.49212 6.52440 6.53346 6.55226 Alpha virt. eigenvalues -- 6.56120 6.59444 6.60816 6.61210 6.65715 Alpha virt. eigenvalues -- 6.67229 6.69823 6.73529 6.75234 6.78718 Alpha virt. eigenvalues -- 6.80533 6.81149 6.83148 6.86383 6.88299 Alpha virt. eigenvalues -- 6.98593 7.00302 7.03681 7.06415 7.08611 Alpha virt. eigenvalues -- 7.13392 7.14429 7.15510 7.17733 7.22952 Alpha virt. eigenvalues -- 7.24676 7.33056 7.47554 7.50939 7.54743 Alpha virt. eigenvalues -- 7.56487 7.60568 7.70948 7.74730 7.83173 Alpha virt. eigenvalues -- 8.27477 8.42042 15.51656 15.57716 15.64660 Alpha virt. eigenvalues -- 17.41976 17.60400 17.84030 17.94909 18.59285 Alpha virt. eigenvalues -- 19.55847 Beta occ. eigenvalues -- -19.30432 -19.29141 -19.28417 -10.36427 -10.34439 Beta occ. eigenvalues -- -10.30242 -10.29298 -10.28712 -10.27491 -1.22509 Beta occ. eigenvalues -- -1.09790 -1.00778 -0.89355 -0.85605 -0.80637 Beta occ. eigenvalues -- -0.79690 -0.70034 -0.64394 -0.60421 -0.59235 Beta occ. eigenvalues -- -0.56505 -0.55556 -0.54753 -0.52239 -0.49839 Beta occ. eigenvalues -- -0.49174 -0.48579 -0.47933 -0.46748 -0.46064 Beta occ. eigenvalues -- -0.45325 -0.44246 -0.41748 -0.37277 -0.35579 Beta occ. eigenvalues -- -0.35337 Beta virt. eigenvalues -- -0.07212 0.02588 0.03445 0.03571 0.04307 Beta virt. eigenvalues -- 0.05197 0.05247 0.05820 0.05990 0.06322 Beta virt. eigenvalues -- 0.07543 0.07690 0.07941 0.09208 0.10361 Beta virt. eigenvalues -- 0.10453 0.11017 0.11376 0.11450 0.11752 Beta virt. eigenvalues -- 0.12777 0.12815 0.13398 0.13556 0.14147 Beta virt. eigenvalues -- 0.14274 0.14912 0.15155 0.15308 0.15664 Beta virt. eigenvalues -- 0.15892 0.16791 0.17235 0.17967 0.18401 Beta virt. eigenvalues -- 0.19427 0.19840 0.20102 0.21043 0.21347 Beta virt. eigenvalues -- 0.22439 0.22578 0.22826 0.23693 0.23913 Beta virt. eigenvalues -- 0.24475 0.24519 0.24792 0.25155 0.25411 Beta virt. eigenvalues -- 0.25907 0.26991 0.27797 0.27963 0.28238 Beta virt. eigenvalues -- 0.28761 0.29362 0.29545 0.30446 0.30669 Beta virt. eigenvalues -- 0.31422 0.31893 0.32328 0.32751 0.33317 Beta virt. eigenvalues -- 0.33558 0.34136 0.34637 0.35379 0.35526 Beta virt. eigenvalues -- 0.35863 0.36535 0.36904 0.37613 0.37657 Beta virt. eigenvalues -- 0.38387 0.38675 0.38846 0.39631 0.39813 Beta virt. eigenvalues -- 0.40185 0.40376 0.40826 0.41371 0.41805 Beta virt. eigenvalues -- 0.42341 0.42391 0.43326 0.43710 0.43855 Beta virt. eigenvalues -- 0.44063 0.44704 0.45093 0.45395 0.45881 Beta virt. eigenvalues -- 0.46635 0.46864 0.47193 0.47750 0.48446 Beta virt. eigenvalues -- 0.48936 0.49241 0.50101 0.50522 0.50683 Beta virt. eigenvalues -- 0.51140 0.51483 0.51859 0.52799 0.53228 Beta virt. eigenvalues -- 0.53392 0.53752 0.54603 0.55281 0.55442 Beta virt. eigenvalues -- 0.56012 0.56621 0.57058 0.57544 0.58304 Beta virt. eigenvalues -- 0.59012 0.59378 0.59749 0.60424 0.61510 Beta virt. eigenvalues -- 0.61942 0.62308 0.62884 0.63032 0.63981 Beta virt. eigenvalues -- 0.64201 0.65807 0.66271 0.66443 0.67314 Beta virt. eigenvalues -- 0.67704 0.68197 0.69676 0.69809 0.70170 Beta virt. eigenvalues -- 0.71403 0.71587 0.73196 0.73680 0.74130 Beta virt. eigenvalues -- 0.74908 0.75293 0.75693 0.76431 0.76908 Beta virt. eigenvalues -- 0.78260 0.78837 0.79228 0.79364 0.80433 Beta virt. eigenvalues -- 0.80811 0.81130 0.82287 0.82505 0.83068 Beta virt. eigenvalues -- 0.84051 0.84568 0.85327 0.85954 0.87160 Beta virt. eigenvalues -- 0.87541 0.88319 0.88693 0.88826 0.89181 Beta virt. eigenvalues -- 0.90257 0.90825 0.91188 0.92054 0.92246 Beta virt. eigenvalues -- 0.93188 0.93639 0.94011 0.94440 0.94694 Beta virt. eigenvalues -- 0.95660 0.96648 0.96804 0.97482 0.97921 Beta virt. eigenvalues -- 0.98042 0.99416 0.99919 1.00007 1.01182 Beta virt. eigenvalues -- 1.01571 1.02719 1.02954 1.03118 1.04323 Beta virt. eigenvalues -- 1.04830 1.05337 1.06318 1.06951 1.07963 Beta virt. eigenvalues -- 1.08168 1.08865 1.09602 1.10035 1.10694 Beta virt. eigenvalues -- 1.11105 1.11976 1.12407 1.12899 1.13749 Beta virt. eigenvalues -- 1.14526 1.14736 1.15966 1.16338 1.16567 Beta virt. eigenvalues -- 1.17280 1.17954 1.18402 1.18918 1.19704 Beta virt. eigenvalues -- 1.20494 1.21316 1.22006 1.23157 1.23563 Beta virt. eigenvalues -- 1.24311 1.24777 1.25345 1.26464 1.27657 Beta virt. eigenvalues -- 1.28532 1.29015 1.29325 1.30040 1.31293 Beta virt. eigenvalues -- 1.31632 1.32652 1.33220 1.33360 1.34282 Beta virt. eigenvalues -- 1.34963 1.36315 1.36707 1.37585 1.37769 Beta virt. eigenvalues -- 1.39114 1.39443 1.39969 1.41373 1.41657 Beta virt. eigenvalues -- 1.42558 1.43395 1.43651 1.44178 1.45464 Beta virt. eigenvalues -- 1.46132 1.46404 1.47142 1.47352 1.48684 Beta virt. eigenvalues -- 1.49918 1.50586 1.51645 1.52495 1.53198 Beta virt. eigenvalues -- 1.54040 1.54858 1.55274 1.55503 1.56032 Beta virt. eigenvalues -- 1.56550 1.57565 1.57989 1.58844 1.59541 Beta virt. eigenvalues -- 1.60149 1.60599 1.61321 1.61618 1.62312 Beta virt. eigenvalues -- 1.62808 1.63250 1.63364 1.64091 1.64397 Beta virt. eigenvalues -- 1.64829 1.66407 1.66783 1.67443 1.67919 Beta virt. eigenvalues -- 1.70072 1.70416 1.70948 1.71732 1.72104 Beta virt. eigenvalues -- 1.73396 1.73962 1.75427 1.76086 1.76570 Beta virt. eigenvalues -- 1.77298 1.77630 1.78728 1.79224 1.80005 Beta virt. eigenvalues -- 1.80128 1.81185 1.82437 1.82895 1.84579 Beta virt. eigenvalues -- 1.85038 1.85929 1.87261 1.87907 1.88070 Beta virt. eigenvalues -- 1.88885 1.89937 1.90103 1.91099 1.91919 Beta virt. eigenvalues -- 1.92589 1.94038 1.94313 1.95394 1.96318 Beta virt. eigenvalues -- 1.96830 1.97528 1.99364 2.00107 2.01392 Beta virt. eigenvalues -- 2.01488 2.02228 2.02801 2.03265 2.05281 Beta virt. eigenvalues -- 2.06713 2.06889 2.08396 2.08629 2.10360 Beta virt. eigenvalues -- 2.10648 2.11094 2.11654 2.13988 2.14208 Beta virt. eigenvalues -- 2.15221 2.16169 2.18561 2.18947 2.20841 Beta virt. eigenvalues -- 2.21040 2.21751 2.22538 2.24377 2.24605 Beta virt. eigenvalues -- 2.25815 2.26494 2.28098 2.28130 2.29558 Beta virt. eigenvalues -- 2.30010 2.31713 2.32351 2.34777 2.36270 Beta virt. eigenvalues -- 2.37207 2.37549 2.39032 2.40484 2.40777 Beta virt. eigenvalues -- 2.42574 2.45424 2.46558 2.47311 2.49213 Beta virt. eigenvalues -- 2.49585 2.53069 2.54017 2.56501 2.57965 Beta virt. eigenvalues -- 2.59553 2.60752 2.61586 2.63186 2.65284 Beta virt. eigenvalues -- 2.66581 2.67626 2.70046 2.71763 2.72423 Beta virt. eigenvalues -- 2.74593 2.74965 2.77130 2.78252 2.81304 Beta virt. eigenvalues -- 2.81802 2.86245 2.88399 2.90317 2.91601 Beta virt. eigenvalues -- 2.93889 2.94865 2.95984 2.99023 3.00330 Beta virt. eigenvalues -- 3.03095 3.04083 3.06347 3.07580 3.07949 Beta virt. eigenvalues -- 3.09030 3.11967 3.16099 3.18120 3.19623 Beta virt. eigenvalues -- 3.21181 3.22135 3.24331 3.26158 3.28328 Beta virt. eigenvalues -- 3.29110 3.29437 3.29941 3.32742 3.34078 Beta virt. eigenvalues -- 3.34657 3.36461 3.39248 3.40716 3.41125 Beta virt. eigenvalues -- 3.42664 3.43730 3.45352 3.46739 3.47318 Beta virt. eigenvalues -- 3.48450 3.49559 3.50354 3.51124 3.52283 Beta virt. eigenvalues -- 3.53187 3.54409 3.55326 3.55687 3.57472 Beta virt. eigenvalues -- 3.58118 3.58851 3.61045 3.61331 3.61758 Beta virt. eigenvalues -- 3.63772 3.65028 3.67077 3.67825 3.68514 Beta virt. eigenvalues -- 3.69228 3.69843 3.70665 3.71190 3.73887 Beta virt. eigenvalues -- 3.74984 3.75306 3.75920 3.77447 3.78155 Beta virt. eigenvalues -- 3.78493 3.80003 3.81165 3.82135 3.84966 Beta virt. eigenvalues -- 3.85340 3.86206 3.88102 3.89230 3.90900 Beta virt. eigenvalues -- 3.91019 3.93038 3.94111 3.94649 3.97794 Beta virt. eigenvalues -- 3.97911 3.98801 3.99001 4.00692 4.01516 Beta virt. eigenvalues -- 4.02557 4.03421 4.04737 4.04862 4.06273 Beta virt. eigenvalues -- 4.06961 4.08675 4.09282 4.11131 4.11393 Beta virt. eigenvalues -- 4.13752 4.14548 4.14887 4.17078 4.18156 Beta virt. eigenvalues -- 4.18743 4.20206 4.20676 4.22905 4.23798 Beta virt. eigenvalues -- 4.24952 4.27277 4.28342 4.29127 4.29896 Beta virt. eigenvalues -- 4.34341 4.34504 4.37670 4.38757 4.41078 Beta virt. eigenvalues -- 4.41735 4.42137 4.44982 4.45344 4.45935 Beta virt. eigenvalues -- 4.47201 4.48021 4.48240 4.50868 4.52981 Beta virt. eigenvalues -- 4.54048 4.54846 4.55607 4.56108 4.58405 Beta virt. eigenvalues -- 4.60556 4.61024 4.62304 4.63237 4.64259 Beta virt. eigenvalues -- 4.65020 4.65559 4.67918 4.69356 4.69820 Beta virt. eigenvalues -- 4.72758 4.73475 4.75287 4.76311 4.79165 Beta virt. eigenvalues -- 4.80027 4.81169 4.81980 4.85276 4.86446 Beta virt. eigenvalues -- 4.87855 4.89726 4.91559 4.92784 4.94255 Beta virt. eigenvalues -- 4.97362 4.97872 4.98484 4.99744 5.02364 Beta virt. eigenvalues -- 5.04362 5.05477 5.07127 5.07545 5.08572 Beta virt. eigenvalues -- 5.09264 5.10228 5.11950 5.13850 5.16085 Beta virt. eigenvalues -- 5.17105 5.17590 5.18320 5.19742 5.20827 Beta virt. eigenvalues -- 5.22292 5.23124 5.25193 5.25280 5.27022 Beta virt. eigenvalues -- 5.28250 5.29478 5.30881 5.31396 5.33124 Beta virt. eigenvalues -- 5.35507 5.36621 5.38691 5.41077 5.41862 Beta virt. eigenvalues -- 5.44597 5.45931 5.47952 5.48395 5.53115 Beta virt. eigenvalues -- 5.55151 5.57006 5.58690 5.58970 5.60875 Beta virt. eigenvalues -- 5.62981 5.65751 5.66890 5.68054 5.71188 Beta virt. eigenvalues -- 5.79246 5.84982 5.85631 5.86278 5.86580 Beta virt. eigenvalues -- 5.89356 5.89877 5.93896 5.94774 5.96898 Beta virt. eigenvalues -- 5.98215 5.99740 6.04232 6.06507 6.10560 Beta virt. eigenvalues -- 6.12878 6.14408 6.21573 6.31615 6.38119 Beta virt. eigenvalues -- 6.40259 6.44081 6.50791 6.52720 6.55298 Beta virt. eigenvalues -- 6.55863 6.56961 6.60072 6.61519 6.62965 Beta virt. eigenvalues -- 6.66542 6.68217 6.70861 6.74224 6.76212 Beta virt. eigenvalues -- 6.79658 6.83161 6.83817 6.84769 6.88395 Beta virt. eigenvalues -- 6.89541 6.98856 7.00679 7.03982 7.06558 Beta virt. eigenvalues -- 7.08931 7.13882 7.15135 7.20929 7.22557 Beta virt. eigenvalues -- 7.25204 7.26931 7.33795 7.47786 7.51101 Beta virt. eigenvalues -- 7.57857 7.61753 7.63326 7.71097 7.74815 Beta virt. eigenvalues -- 7.83250 8.27512 8.42082 15.52154 15.58927 Beta virt. eigenvalues -- 15.66007 17.42059 17.60570 17.84147 17.94987 Beta virt. eigenvalues -- 18.59355 19.55929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402597 0.502820 0.004855 -0.008597 -0.107174 -0.014392 2 C 0.502820 6.803199 0.435538 0.420311 -0.569597 0.037327 3 H 0.004855 0.435538 0.359517 -0.003767 -0.032063 -0.009059 4 H -0.008597 0.420311 -0.003767 0.413765 -0.037862 0.000140 5 C -0.107174 -0.569597 -0.032063 -0.037862 6.566351 -0.363595 6 C -0.014392 0.037327 -0.009059 0.000140 -0.363595 6.627844 7 H 0.003428 0.026818 0.002874 -0.005691 -0.030673 0.111947 8 H -0.036096 -0.156283 -0.011398 -0.005377 -0.190222 0.489346 9 C 0.009203 -0.021728 -0.000927 -0.004046 0.028325 -0.157487 10 H 0.000753 0.002010 0.000548 -0.000949 0.028012 -0.141736 11 C -0.002450 -0.009248 0.000062 0.001170 -0.029147 0.171245 12 H -0.000240 -0.002019 -0.000155 0.000034 0.005025 -0.010956 13 H 0.000018 0.000664 0.000095 0.000118 0.005248 -0.018519 14 H -0.000041 0.001455 0.000240 0.000044 -0.006291 0.002719 15 C -0.001257 -0.110447 -0.019365 -0.028717 -0.371789 -0.162206 16 H -0.004435 -0.035773 -0.003556 0.001454 0.043593 0.020734 17 H 0.001602 0.011931 -0.000202 -0.001559 -0.100387 -0.049313 18 H -0.001063 -0.044737 -0.004235 -0.018220 -0.091062 0.004000 19 O 0.028781 0.082885 -0.005085 0.009286 -0.910356 0.156525 20 O 0.001539 0.008987 -0.000180 0.001245 0.006279 -0.005358 21 O 0.000249 0.001601 0.000548 -0.000572 0.025811 -0.072969 22 H -0.001503 0.000771 0.000820 -0.000957 -0.035553 0.029865 7 8 9 10 11 12 1 H 0.003428 -0.036096 0.009203 0.000753 -0.002450 -0.000240 2 C 0.026818 -0.156283 -0.021728 0.002010 -0.009248 -0.002019 3 H 0.002874 -0.011398 -0.000927 0.000548 0.000062 -0.000155 4 H -0.005691 -0.005377 -0.004046 -0.000949 0.001170 0.000034 5 C -0.030673 -0.190222 0.028325 0.028012 -0.029147 0.005025 6 C 0.111947 0.489346 -0.157487 -0.141736 0.171245 -0.010956 7 H 0.528360 -0.059182 -0.042119 0.044159 -0.057323 -0.008924 8 H -0.059182 0.693328 -0.045700 -0.001561 -0.021446 -0.003013 9 C -0.042119 -0.045700 6.100576 0.249678 -0.441624 -0.003838 10 H 0.044159 -0.001561 0.249678 0.630697 -0.132362 -0.011547 11 C -0.057323 -0.021446 -0.441624 -0.132362 6.580427 0.406968 12 H -0.008924 -0.003013 -0.003838 -0.011547 0.406968 0.382074 13 H 0.000361 -0.016004 -0.039827 0.009149 0.409144 -0.003395 14 H -0.005674 0.002957 -0.006331 -0.011623 0.417448 -0.017878 15 C -0.015307 0.055024 0.015792 -0.011334 -0.017890 0.003374 16 H -0.015617 0.011976 -0.011589 -0.004528 0.002510 0.000504 17 H 0.005385 -0.002273 0.012391 -0.048580 -0.002140 0.000790 18 H 0.001306 0.005812 0.012595 0.010360 -0.002293 -0.000100 19 O -0.001628 0.012878 -0.005746 0.003035 0.005815 -0.000148 20 O -0.000538 -0.015963 -0.264189 0.039675 0.001352 -0.010034 21 O 0.011941 -0.024967 -0.045297 0.004361 0.010679 0.003993 22 H 0.005221 0.011280 0.019886 0.004586 -0.003747 -0.001869 13 14 15 16 17 18 1 H 0.000018 -0.000041 -0.001257 -0.004435 0.001602 -0.001063 2 C 0.000664 0.001455 -0.110447 -0.035773 0.011931 -0.044737 3 H 0.000095 0.000240 -0.019365 -0.003556 -0.000202 -0.004235 4 H 0.000118 0.000044 -0.028717 0.001454 -0.001559 -0.018220 5 C 0.005248 -0.006291 -0.371789 0.043593 -0.100387 -0.091062 6 C -0.018519 0.002719 -0.162206 0.020734 -0.049313 0.004000 7 H 0.000361 -0.005674 -0.015307 -0.015617 0.005385 0.001306 8 H -0.016004 0.002957 0.055024 0.011976 -0.002273 0.005812 9 C -0.039827 -0.006331 0.015792 -0.011589 0.012391 0.012595 10 H 0.009149 -0.011623 -0.011334 -0.004528 -0.048580 0.010360 11 C 0.409144 0.417448 -0.017890 0.002510 -0.002140 -0.002293 12 H -0.003395 -0.017878 0.003374 0.000504 0.000790 -0.000100 13 H 0.372258 -0.006996 -0.003741 -0.000578 -0.000796 -0.000123 14 H -0.006996 0.400481 -0.001794 -0.000093 -0.000308 -0.000171 15 C -0.003741 -0.001794 6.599050 0.331665 0.440161 0.515913 16 H -0.000578 -0.000093 0.331665 0.397659 -0.027902 -0.009203 17 H -0.000796 -0.000308 0.440161 -0.027902 0.438803 -0.017418 18 H -0.000123 -0.000171 0.515913 -0.009203 -0.017418 0.431262 19 O -0.000632 0.001013 0.120320 -0.009019 0.032014 0.001753 20 O 0.014053 -0.018456 0.027743 0.002606 0.011309 -0.001533 21 O 0.012893 0.002486 -0.002348 -0.000611 -0.000916 0.000492 22 H -0.001288 0.000617 -0.013015 -0.000170 -0.001885 -0.000385 19 20 21 22 1 H 0.028781 0.001539 0.000249 -0.001503 2 C 0.082885 0.008987 0.001601 0.000771 3 H -0.005085 -0.000180 0.000548 0.000820 4 H 0.009286 0.001245 -0.000572 -0.000957 5 C -0.910356 0.006279 0.025811 -0.035553 6 C 0.156525 -0.005358 -0.072969 0.029865 7 H -0.001628 -0.000538 0.011941 0.005221 8 H 0.012878 -0.015963 -0.024967 0.011280 9 C -0.005746 -0.264189 -0.045297 0.019886 10 H 0.003035 0.039675 0.004361 0.004586 11 C 0.005815 0.001352 0.010679 -0.003747 12 H -0.000148 -0.010034 0.003993 -0.001869 13 H -0.000632 0.014053 0.012893 -0.001288 14 H 0.001013 -0.018456 0.002486 0.000617 15 C 0.120320 0.027743 -0.002348 -0.013015 16 H -0.009019 0.002606 -0.000611 -0.000170 17 H 0.032014 0.011309 -0.000916 -0.001885 18 H 0.001753 -0.001533 0.000492 -0.000385 19 O 9.405422 -0.012482 -0.003198 0.031670 20 O -0.012482 8.903373 -0.209922 0.021278 21 O -0.003198 -0.209922 8.558788 0.168417 22 H 0.031670 0.021278 0.168417 0.542351 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006275 0.020783 -0.004847 0.003634 -0.029868 0.009518 2 C 0.020783 0.155918 -0.012864 0.012843 -0.077595 0.022873 3 H -0.004847 -0.012864 0.012039 -0.001646 0.027620 -0.014460 4 H 0.003634 0.012843 -0.001646 -0.001850 -0.011116 0.004151 5 C -0.029868 -0.077595 0.027620 -0.011116 0.179224 -0.006603 6 C 0.009518 0.022873 -0.014460 0.004151 -0.006603 0.017254 7 H -0.000238 0.000732 0.001018 -0.000069 0.000932 -0.005251 8 H -0.003170 -0.006069 -0.000836 -0.000651 -0.007919 -0.001081 9 C -0.001800 -0.006464 0.003328 -0.001096 0.001586 -0.018041 10 H -0.000127 -0.000206 0.000143 -0.000037 -0.003142 0.004772 11 C -0.000034 -0.000654 0.000072 -0.000028 -0.000003 -0.002163 12 H -0.000010 -0.000055 0.000036 -0.000004 0.000401 -0.000223 13 H -0.000035 -0.000101 0.000062 -0.000011 0.000050 -0.000432 14 H 0.000015 -0.000020 -0.000020 0.000001 0.000623 -0.000193 15 C -0.003378 -0.001062 0.011093 -0.004784 -0.000499 -0.007350 16 H 0.000968 0.003250 -0.004586 0.001133 0.015474 0.008753 17 H -0.000460 -0.000379 0.001906 -0.000813 -0.010994 -0.007793 18 H -0.001116 -0.005676 0.001648 -0.001723 -0.013568 -0.002436 19 O 0.011116 0.029547 -0.010989 0.004678 -0.225518 0.021162 20 O 0.000195 0.001145 -0.000293 0.000134 0.004603 0.006766 21 O -0.000085 -0.000187 0.000073 -0.000030 -0.001336 0.000299 22 H -0.000077 -0.000695 0.000167 -0.000070 0.003812 -0.006046 7 8 9 10 11 12 1 H -0.000238 -0.003170 -0.001800 -0.000127 -0.000034 -0.000010 2 C 0.000732 -0.006069 -0.006464 -0.000206 -0.000654 -0.000055 3 H 0.001018 -0.000836 0.003328 0.000143 0.000072 0.000036 4 H -0.000069 -0.000651 -0.001096 -0.000037 -0.000028 -0.000004 5 C 0.000932 -0.007919 0.001586 -0.003142 -0.000003 0.000401 6 C -0.005251 -0.001081 -0.018041 0.004772 -0.002163 -0.000223 7 H 0.002905 -0.002647 0.003207 -0.001573 0.000721 -0.000087 8 H -0.002647 0.021161 -0.005818 0.002289 -0.001925 0.000067 9 C 0.003207 -0.005818 0.017128 -0.002519 0.001119 -0.000096 10 H -0.001573 0.002289 -0.002519 0.004468 -0.002260 -0.000367 11 C 0.000721 -0.001925 0.001119 -0.002260 0.008549 -0.000173 12 H -0.000087 0.000067 -0.000096 -0.000367 -0.000173 0.001083 13 H 0.000137 -0.000563 -0.000342 -0.000376 0.001117 -0.000355 14 H 0.000069 -0.000155 0.001883 0.001108 -0.001711 -0.000453 15 C 0.000742 0.000212 0.008021 -0.001706 0.001623 0.000079 16 H -0.001546 0.000658 -0.003327 -0.000101 -0.000230 -0.000035 17 H 0.000647 -0.000391 0.004145 -0.001446 0.000459 0.000033 18 H 0.000218 0.000506 0.001619 0.000270 0.000125 0.000014 19 O -0.001495 0.006887 0.006287 0.001851 0.000679 -0.000076 20 O -0.000055 0.000311 -0.008784 -0.000920 -0.000323 -0.000139 21 O -0.000105 0.000338 -0.000127 0.000118 0.000014 -0.000016 22 H 0.000121 -0.000302 0.002273 0.000264 -0.000117 -0.000010 13 14 15 16 17 18 1 H -0.000035 0.000015 -0.003378 0.000968 -0.000460 -0.001116 2 C -0.000101 -0.000020 -0.001062 0.003250 -0.000379 -0.005676 3 H 0.000062 -0.000020 0.011093 -0.004586 0.001906 0.001648 4 H -0.000011 0.000001 -0.004784 0.001133 -0.000813 -0.001723 5 C 0.000050 0.000623 -0.000499 0.015474 -0.010994 -0.013568 6 C -0.000432 -0.000193 -0.007350 0.008753 -0.007793 -0.002436 7 H 0.000137 0.000069 0.000742 -0.001546 0.000647 0.000218 8 H -0.000563 -0.000155 0.000212 0.000658 -0.000391 0.000506 9 C -0.000342 0.001883 0.008021 -0.003327 0.004145 0.001619 10 H -0.000376 0.001108 -0.001706 -0.000101 -0.001446 0.000270 11 C 0.001117 -0.001711 0.001623 -0.000230 0.000459 0.000125 12 H -0.000355 -0.000453 0.000079 -0.000035 0.000033 0.000014 13 H 0.000944 0.000099 0.000077 -0.000051 0.000034 0.000011 14 H 0.000099 -0.001156 -0.000017 -0.000003 -0.000012 0.000007 15 C 0.000077 -0.000017 0.030902 -0.019260 0.012373 0.010042 16 H -0.000051 -0.000003 -0.019260 0.012725 -0.008896 -0.003490 17 H 0.000034 -0.000012 0.012373 -0.008896 0.012749 0.002053 18 H 0.000011 0.000007 0.010042 -0.003490 0.002053 0.006765 19 O 0.000024 -0.000157 0.000625 -0.002653 0.003323 0.005583 20 O 0.000267 -0.000010 -0.002773 0.000751 -0.001108 -0.000414 21 O -0.000089 -0.000137 0.000123 -0.000056 -0.000043 0.000064 22 H 0.000018 -0.000005 0.001365 -0.000158 0.000345 0.000073 19 20 21 22 1 H 0.011116 0.000195 -0.000085 -0.000077 2 C 0.029547 0.001145 -0.000187 -0.000695 3 H -0.010989 -0.000293 0.000073 0.000167 4 H 0.004678 0.000134 -0.000030 -0.000070 5 C -0.225518 0.004603 -0.001336 0.003812 6 C 0.021162 0.006766 0.000299 -0.006046 7 H -0.001495 -0.000055 -0.000105 0.000121 8 H 0.006887 0.000311 0.000338 -0.000302 9 C 0.006287 -0.008784 -0.000127 0.002273 10 H 0.001851 -0.000920 0.000118 0.000264 11 C 0.000679 -0.000323 0.000014 -0.000117 12 H -0.000076 -0.000139 -0.000016 -0.000010 13 H 0.000024 0.000267 -0.000089 0.000018 14 H -0.000157 -0.000010 -0.000137 -0.000005 15 C 0.000625 -0.002773 0.000123 0.001365 16 H -0.002653 0.000751 -0.000056 -0.000158 17 H 0.003323 -0.001108 -0.000043 0.000345 18 H 0.005583 -0.000414 0.000064 0.000073 19 O 1.078819 -0.012402 0.001371 -0.001989 20 O -0.012402 0.026847 0.001061 -0.000774 21 O 0.001371 0.001061 -0.002790 -0.000214 22 H -0.001989 -0.000774 -0.000214 0.000995 Mulliken charges and spin densities: 1 2 1 H 0.221405 0.007257 2 C -1.386485 0.135064 3 H 0.284897 0.008664 4 H 0.268747 0.002643 5 C 2.167126 -0.153835 6 C -0.646100 0.023475 7 H 0.500877 -0.001617 8 H 0.306882 0.000904 9 C 0.642002 0.002180 10 H 0.337197 0.000505 11 C -1.287149 0.004856 12 H 0.271354 -0.000386 13 H 0.267897 0.000482 14 H 0.246197 -0.000245 15 C -1.349832 0.036447 16 H 0.310373 -0.000679 17 H 0.299296 0.005731 18 H 0.207049 0.000575 19 O -0.943104 0.916672 20 O -0.500784 0.014086 21 O -0.441456 -0.001754 22 H 0.223609 -0.001025 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.611436 0.153628 5 C 2.167126 -0.153835 6 C 0.161659 0.022762 9 C 0.979199 0.002685 11 C -0.501701 0.004706 15 C -0.533114 0.042075 19 O -0.943104 0.916672 20 O -0.500784 0.014086 21 O -0.217847 -0.002779 APT charges: 1 1 H 0.000907 2 C 0.104481 3 H 0.001049 4 H 0.000821 5 C 0.109026 6 C -0.010216 7 H -0.012129 8 H -0.007860 9 C 0.413300 10 H -0.034404 11 C -0.001334 12 H -0.003655 13 H 0.013115 14 H -0.012583 15 C 0.041745 16 H -0.015062 17 H 0.010752 18 H 0.001175 19 O -0.238927 20 O -0.381570 21 O -0.309760 22 H 0.331127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.107258 5 C 0.109026 6 C -0.030205 9 C 0.378896 11 C -0.004456 15 C 0.038610 19 O -0.238927 20 O -0.381570 21 O 0.021367 Electronic spatial extent (au): = 1326.7790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2878 Y= -3.2574 Z= -0.8526 Tot= 4.0709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7485 YY= -57.5976 ZZ= -55.1512 XY= 2.0824 XZ= -0.3514 YZ= -1.8728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2494 YY= -1.0985 ZZ= 1.3479 XY= 2.0824 XZ= -0.3514 YZ= -1.8728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5973 YYY= 7.6066 ZZZ= -0.0339 XYY= 0.1670 XXY= -6.8518 XXZ= -0.3383 XZZ= 0.2507 YZZ= 4.4170 YYZ= -2.0920 XYZ= 1.1844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.6565 YYYY= -369.5758 ZZZZ= -278.3757 XXXY= 10.8051 XXXZ= -7.5458 YYYX= -10.6324 YYYZ= -4.9864 ZZZX= -3.2239 ZZZY= -5.4510 XXYY= -257.8680 XXZZ= -225.0451 YYZZ= -111.1332 XXYZ= -1.3115 YYXZ= -2.3477 ZZXY= 0.3898 N-N= 5.145289975066D+02 E-N=-2.109420208762D+03 KE= 4.592979164901D+02 Exact polarizability: 100.175 0.568 86.997 1.205 -1.199 83.502 Approx polarizability: 93.242 -1.481 99.326 -0.356 -3.056 93.010 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00169 -7.55157 -2.69459 -2.51893 2 C(13) 0.07602 85.45987 30.49421 28.50635 3 H(1) 0.00736 32.91676 11.74552 10.97985 4 H(1) -0.00159 -7.09629 -2.53213 -2.36707 5 C(13) -0.02874 -32.31093 -11.52934 -10.77777 6 C(13) 0.00036 0.40766 0.14546 0.13598 7 H(1) -0.00057 -2.56170 -0.91408 -0.85449 8 H(1) -0.00019 -0.83692 -0.29863 -0.27917 9 C(13) -0.00074 -0.83598 -0.29830 -0.27885 10 H(1) 0.00004 0.16516 0.05893 0.05509 11 C(13) 0.00289 3.25374 1.16102 1.08533 12 H(1) -0.00005 -0.20649 -0.07368 -0.06888 13 H(1) -0.00005 -0.22494 -0.08026 -0.07503 14 H(1) 0.00004 0.15927 0.05683 0.05313 15 C(13) 0.01691 19.00604 6.78183 6.33973 16 H(1) 0.00090 4.03189 1.43868 1.34489 17 H(1) -0.00060 -2.67529 -0.95461 -0.89238 18 H(1) -0.00036 -1.59667 -0.56973 -0.53259 19 O(17) 0.03560 -21.58040 -7.70042 -7.19845 20 O(17) 0.00700 -4.24299 -1.51400 -1.41531 21 O(17) 0.00081 -0.49315 -0.17597 -0.16450 22 H(1) 0.00033 1.46779 0.52374 0.48960 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010273 -0.007530 0.017803 2 Atom 0.042032 -0.039440 -0.002592 3 Atom -0.006243 0.014197 -0.007954 4 Atom 0.020256 -0.007162 -0.013094 5 Atom -0.011487 0.016800 -0.005313 6 Atom 0.011635 0.004194 -0.015829 7 Atom -0.001875 0.006332 -0.004457 8 Atom -0.000062 -0.000407 0.000468 9 Atom 0.007034 -0.000611 -0.006423 10 Atom 0.000648 0.001339 -0.001986 11 Atom 0.003926 -0.001233 -0.002693 12 Atom 0.000544 0.000791 -0.001334 13 Atom 0.001831 -0.000976 -0.000855 14 Atom 0.001747 -0.000537 -0.001209 15 Atom -0.021613 -0.000268 0.021881 16 Atom -0.005464 0.006784 -0.001320 17 Atom -0.007231 -0.000921 0.008152 18 Atom 0.001257 -0.003485 0.002228 19 Atom 0.546312 -1.722772 1.176461 20 Atom 0.087124 -0.039817 -0.047307 21 Atom 0.005759 -0.002148 -0.003612 22 Atom 0.019660 -0.011094 -0.008567 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005820 -0.007695 0.004363 2 Atom -0.068507 -0.095404 0.054579 3 Atom -0.005203 -0.004168 0.001077 4 Atom -0.002084 -0.004272 0.003980 5 Atom -0.002215 -0.039949 -0.003714 6 Atom 0.020222 0.007962 0.007380 7 Atom 0.003457 0.000529 0.002629 8 Atom 0.006289 0.006647 0.006563 9 Atom 0.006057 -0.002366 -0.000158 10 Atom 0.003914 -0.002335 -0.002503 11 Atom 0.004290 0.002517 0.001341 12 Atom 0.001794 0.000341 0.000529 13 Atom 0.001589 0.001466 0.000521 14 Atom 0.001479 -0.000280 0.000047 15 Atom -0.013229 0.018480 -0.034895 16 Atom -0.002340 0.000887 -0.004068 17 Atom -0.000887 -0.002426 -0.009500 18 Atom -0.004426 0.009046 -0.005576 19 Atom 0.103792 -2.575639 -0.120277 20 Atom 0.036500 0.003691 -0.000060 21 Atom -0.001570 0.004190 0.001889 22 Atom -0.011913 0.012872 -0.004732 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0153 -8.153 -2.909 -2.720 0.8250 0.5525 0.1190 1 H(1) Bbb -0.0056 -3.014 -1.075 -1.005 -0.4967 0.8093 -0.3136 Bcc 0.0209 11.167 3.985 3.725 -0.2696 0.1996 0.9421 Baa -0.0786 -10.550 -3.765 -3.519 0.0169 0.8222 -0.5690 2 C(13) Bbb -0.0782 -10.490 -3.743 -3.499 0.6987 0.3973 0.5950 Bcc 0.1568 21.040 7.508 7.018 0.7153 -0.4076 -0.5677 Baa -0.0116 -6.195 -2.211 -2.067 0.6712 0.1047 0.7339 3 H(1) Bbb -0.0040 -2.140 -0.764 -0.714 0.6992 0.2396 -0.6736 Bcc 0.0156 8.336 2.974 2.780 -0.2464 0.9652 0.0876 Baa -0.0153 -8.182 -2.919 -2.729 0.0840 -0.4189 0.9042 4 H(1) Bbb -0.0057 -3.040 -1.085 -1.014 0.1393 0.9034 0.4056 Bcc 0.0210 11.221 4.004 3.743 0.9867 -0.0919 -0.1342 Baa -0.0487 -6.539 -2.333 -2.181 0.7317 0.0632 0.6787 5 C(13) Bbb 0.0170 2.276 0.812 0.759 -0.1024 0.9946 0.0178 Bcc 0.0318 4.263 1.521 1.422 -0.6739 -0.0825 0.7342 Baa -0.0184 -2.468 -0.881 -0.823 -0.1102 -0.2182 0.9697 6 C(13) Bbb -0.0126 -1.690 -0.603 -0.564 -0.6560 0.7489 0.0940 Bcc 0.0310 4.158 1.484 1.387 0.7467 0.6257 0.2256 Baa -0.0051 -2.718 -0.970 -0.907 0.1176 -0.2564 0.9594 7 H(1) Bbb -0.0031 -1.632 -0.582 -0.544 0.9371 -0.2911 -0.1926 Bcc 0.0082 4.350 1.552 1.451 0.3286 0.9217 0.2060 Baa -0.0066 -3.503 -1.250 -1.168 -0.3235 0.8247 -0.4639 8 H(1) Bbb -0.0064 -3.440 -1.228 -1.148 0.7527 -0.0728 -0.6543 Bcc 0.0130 6.943 2.477 2.316 0.5734 0.5608 0.5972 Baa -0.0070 -0.942 -0.336 -0.314 0.2513 -0.2142 0.9439 9 C(13) Bbb -0.0036 -0.487 -0.174 -0.162 -0.4182 0.8555 0.3055 Bcc 0.0106 1.428 0.510 0.476 0.8729 0.4715 -0.1254 Baa -0.0034 -1.812 -0.647 -0.605 0.3036 0.2368 0.9229 10 H(1) Bbb -0.0029 -1.566 -0.559 -0.522 0.7188 -0.6928 -0.0586 Bcc 0.0063 3.378 1.205 1.127 0.6255 0.6812 -0.3805 Baa -0.0037 -0.495 -0.177 -0.165 -0.5455 0.7574 0.3589 11 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 -0.0411 -0.4519 0.8911 Bcc 0.0072 0.963 0.344 0.321 0.8371 0.4713 0.2776 Baa -0.0015 -0.784 -0.280 -0.261 0.1266 -0.3204 0.9388 12 H(1) Bbb -0.0011 -0.584 -0.208 -0.195 0.7311 -0.6095 -0.3066 Bcc 0.0026 1.368 0.488 0.456 0.6704 0.7251 0.1570 Baa -0.0017 -0.929 -0.332 -0.310 -0.4985 0.7883 0.3606 13 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 -0.1499 -0.4881 0.8598 Bcc 0.0031 1.680 0.599 0.560 0.8538 0.3745 0.3615 Baa -0.0014 -0.752 -0.268 -0.251 0.3652 -0.6544 0.6621 14 H(1) Bbb -0.0011 -0.575 -0.205 -0.192 -0.2489 0.6167 0.7468 Bcc 0.0025 1.327 0.474 0.443 0.8970 0.4376 -0.0623 Baa -0.0284 -3.817 -1.362 -1.273 0.9544 0.0995 -0.2815 15 C(13) Bbb -0.0258 -3.460 -1.235 -1.154 0.0820 0.8191 0.5678 Bcc 0.0542 7.277 2.597 2.427 0.2870 -0.5650 0.7735 Baa -0.0059 -3.148 -1.123 -1.050 0.9848 0.1685 -0.0410 16 H(1) Bbb -0.0030 -1.605 -0.573 -0.535 -0.0262 0.3782 0.9254 Bcc 0.0089 4.753 1.696 1.586 -0.1714 0.9103 -0.3769 Baa -0.0092 -4.898 -1.748 -1.634 0.7419 0.5387 0.3991 17 H(1) Bbb -0.0051 -2.710 -0.967 -0.904 0.6664 -0.6582 -0.3504 Bcc 0.0143 7.609 2.715 2.538 -0.0739 -0.5259 0.8473 Baa -0.0076 -4.054 -1.446 -1.352 -0.5454 0.4067 0.7329 18 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 0.5555 0.8302 -0.0473 Bcc 0.0137 7.324 2.613 2.443 0.6277 -0.3813 0.6787 Baa -1.7341 125.476 44.773 41.854 0.7091 0.2964 0.6398 19 O(17) Bbb -1.7270 124.966 44.591 41.684 -0.2414 0.9546 -0.1746 Bcc 3.4611 -250.442 -89.364 -83.539 -0.6625 -0.0306 0.7485 Baa -0.0500 3.615 1.290 1.206 -0.2486 0.8968 0.3659 20 O(17) Bbb -0.0470 3.401 1.213 1.134 0.0723 -0.3596 0.9303 Bcc 0.0970 -7.016 -2.503 -2.340 0.9659 0.2578 0.0246 Baa -0.0065 0.468 0.167 0.156 -0.3390 -0.4770 0.8109 21 O(17) Bbb -0.0010 0.069 0.025 0.023 -0.0925 0.8746 0.4758 Bcc 0.0074 -0.537 -0.192 -0.179 0.9362 -0.0863 0.3406 Baa -0.0152 -8.121 -2.898 -2.709 0.2628 0.9502 0.1674 22 H(1) Bbb -0.0135 -7.229 -2.579 -2.411 -0.3788 -0.0580 0.9237 Bcc 0.0288 15.350 5.477 5.120 0.8874 -0.3061 0.3447 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2503 -3.9340 -0.0003 0.0008 0.0013 11.0265 Low frequencies --- 67.3468 138.5225 163.8614 Diagonal vibrational polarizability: 13.2479960 11.9322106 4.7672890 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 -- 67.3228 138.5170 163.8578 Red. masses -- 4.2124 2.6699 3.9539 Frc consts -- 0.0112 0.0302 0.0625 IR Inten -- 0.0157 0.3817 1.4819 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.31 0.00 0.13 -0.06 0.02 -0.14 -0.10 -0.06 2 6 -0.07 0.15 -0.08 0.06 -0.06 0.04 -0.07 -0.14 -0.09 3 1 -0.06 0.16 -0.27 -0.02 -0.08 0.06 -0.24 -0.17 -0.12 4 1 -0.05 0.11 -0.06 0.07 -0.12 0.08 0.04 -0.27 -0.19 5 6 0.01 -0.02 0.06 0.02 0.03 -0.03 0.06 0.02 0.04 6 6 -0.01 -0.01 0.06 -0.02 0.16 -0.11 -0.01 0.06 0.13 7 1 -0.03 -0.02 0.10 -0.05 0.17 -0.29 -0.03 0.06 0.15 8 1 0.00 -0.04 0.05 -0.06 0.32 -0.03 0.01 0.04 0.12 9 6 -0.01 0.06 0.05 0.04 0.03 -0.01 -0.08 0.03 0.04 10 1 -0.01 0.17 0.11 0.18 0.07 -0.02 -0.16 0.03 0.05 11 6 0.00 -0.04 0.11 0.04 -0.14 0.13 0.06 -0.06 -0.16 12 1 0.02 -0.07 0.25 0.14 -0.13 0.16 0.20 -0.04 -0.20 13 1 0.01 -0.16 0.04 -0.12 -0.20 0.13 0.16 -0.04 -0.17 14 1 0.00 0.04 0.09 0.10 -0.21 0.22 -0.05 -0.19 -0.30 15 6 0.14 -0.20 -0.05 -0.11 -0.08 -0.02 0.19 0.05 0.01 16 1 0.21 -0.19 -0.20 -0.39 -0.11 -0.03 0.23 0.05 0.01 17 1 0.17 -0.36 0.05 -0.05 0.11 -0.03 0.23 0.01 0.07 18 1 0.12 -0.17 -0.04 0.00 -0.32 -0.01 0.19 0.09 -0.07 19 8 -0.04 -0.03 0.22 0.14 0.04 0.03 0.16 0.03 0.01 20 8 -0.04 0.11 -0.11 -0.07 0.02 -0.02 -0.25 0.00 0.03 21 8 0.03 -0.02 -0.22 -0.08 0.01 -0.02 -0.05 0.04 0.02 22 1 0.03 0.01 -0.15 -0.10 0.10 0.02 -0.03 0.03 0.16 4 5 6 A A A Frequencies -- 187.6300 216.0851 217.4874 Red. masses -- 3.2611 1.0852 1.1175 Frc consts -- 0.0676 0.0299 0.0311 IR Inten -- 6.4467 0.2243 0.5791 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.07 -0.02 0.17 0.30 0.09 0.11 0.29 0.06 2 6 -0.08 0.03 -0.03 0.03 -0.01 0.02 -0.01 0.00 0.00 3 1 -0.11 0.03 -0.07 -0.21 -0.05 -0.24 -0.23 -0.03 -0.25 4 1 -0.05 0.00 -0.04 0.12 -0.30 0.22 0.09 -0.26 0.16 5 6 -0.06 0.04 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 6 6 -0.05 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 7 1 0.00 0.03 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.03 8 1 -0.09 0.01 0.00 0.02 -0.03 -0.02 -0.02 0.02 -0.01 9 6 -0.04 -0.05 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 10 1 0.00 -0.06 0.01 0.02 0.02 0.00 0.00 -0.02 -0.01 11 6 -0.04 -0.09 0.03 -0.01 0.02 0.03 0.00 -0.04 0.01 12 1 0.12 0.01 -0.32 0.10 0.10 -0.28 -0.14 -0.15 0.42 13 1 -0.26 0.16 0.23 -0.20 0.24 0.20 0.20 -0.34 -0.22 14 1 0.04 -0.46 0.19 0.07 -0.28 0.17 -0.08 0.34 -0.14 15 6 -0.07 0.07 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 16 1 -0.13 0.06 0.02 0.29 0.03 -0.07 0.14 0.04 -0.04 17 1 -0.06 0.13 -0.02 -0.13 -0.25 -0.04 -0.13 -0.12 -0.04 18 1 -0.05 0.03 -0.02 -0.14 0.23 0.11 -0.13 0.16 0.08 19 8 0.01 0.05 0.02 0.00 -0.01 -0.02 0.02 0.02 -0.01 20 8 -0.07 -0.05 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 21 8 0.33 0.00 -0.03 -0.05 0.00 -0.01 0.05 0.01 0.02 22 1 0.42 -0.15 0.18 -0.06 0.01 -0.04 0.07 -0.02 0.05 7 8 9 A A A Frequencies -- 253.1754 278.0127 304.1224 Red. masses -- 1.2261 3.7889 2.6871 Frc consts -- 0.0463 0.1725 0.1464 IR Inten -- 2.2718 3.5014 6.8813 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.33 -0.06 -0.04 -0.16 -0.03 0.36 0.25 0.08 2 6 0.04 -0.02 0.03 0.00 -0.01 0.01 0.19 0.11 0.08 3 1 0.27 0.02 0.32 0.06 0.00 0.15 0.24 0.12 -0.03 4 1 -0.07 0.26 -0.09 -0.01 0.08 -0.09 0.10 0.10 0.33 5 6 0.00 -0.01 -0.01 0.02 0.07 0.02 0.04 -0.03 -0.04 6 6 -0.02 0.02 -0.03 -0.02 0.10 -0.02 -0.01 -0.06 0.01 7 1 -0.04 0.01 -0.05 0.03 0.12 -0.19 -0.03 -0.08 0.11 8 1 -0.01 0.04 -0.01 -0.06 0.22 0.04 0.02 -0.15 -0.03 9 6 -0.02 0.01 -0.02 -0.03 -0.07 0.01 -0.08 -0.01 -0.01 10 1 0.01 0.02 -0.01 -0.03 -0.17 -0.04 -0.08 0.00 0.00 11 6 -0.01 -0.05 0.03 -0.16 0.17 0.02 -0.14 0.02 0.05 12 1 0.01 -0.06 0.08 -0.43 0.13 0.00 -0.25 0.00 0.07 13 1 -0.05 -0.10 0.00 -0.09 0.25 0.06 -0.17 0.01 0.05 14 1 0.00 -0.03 0.04 -0.10 0.37 0.08 -0.08 0.11 0.11 15 6 0.02 -0.02 -0.03 0.04 0.03 -0.01 0.10 -0.01 -0.05 16 1 0.45 0.02 -0.16 0.23 0.05 -0.09 -0.14 -0.04 0.00 17 1 -0.15 -0.41 -0.06 -0.04 -0.17 -0.01 0.25 0.20 0.03 18 1 -0.19 0.32 0.12 -0.06 0.18 0.06 0.25 -0.22 -0.19 19 8 -0.01 -0.01 -0.01 0.17 0.09 0.05 0.03 -0.04 -0.08 20 8 -0.04 0.01 -0.01 0.00 -0.09 0.03 -0.16 -0.03 0.00 21 8 0.03 0.06 0.02 -0.01 -0.27 -0.10 0.02 0.04 0.02 22 1 0.05 0.02 0.05 -0.06 -0.11 -0.02 0.06 -0.06 0.09 10 11 12 A A A Frequencies -- 328.2699 362.7892 411.1439 Red. masses -- 2.9964 3.0854 3.6833 Frc consts -- 0.1902 0.2393 0.3668 IR Inten -- 0.3425 3.8305 8.0450 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.10 -0.02 -0.33 0.14 -0.04 -0.07 0.00 0.13 2 6 0.03 0.12 -0.03 -0.06 0.11 -0.12 -0.12 0.02 0.15 3 1 0.18 0.15 -0.04 0.11 0.15 -0.24 -0.22 0.00 0.22 4 1 -0.05 0.25 -0.02 -0.07 0.24 -0.28 -0.08 -0.04 0.15 5 6 0.00 0.01 -0.02 0.05 -0.05 0.06 -0.10 0.13 0.12 6 6 -0.01 -0.02 0.11 0.05 -0.09 0.01 -0.02 0.00 0.05 7 1 0.00 -0.04 0.25 0.09 -0.09 0.12 0.13 0.02 0.13 8 1 -0.08 -0.18 0.07 0.14 -0.17 -0.05 0.03 -0.07 0.01 9 6 0.00 0.03 0.14 -0.02 -0.04 -0.09 -0.07 -0.04 -0.06 10 1 -0.08 0.03 0.15 -0.04 0.00 -0.07 -0.10 -0.03 -0.04 11 6 0.10 0.04 -0.04 -0.10 -0.05 0.03 -0.09 -0.10 -0.03 12 1 0.19 0.06 -0.09 -0.15 -0.06 0.05 0.00 -0.10 0.00 13 1 0.24 0.08 -0.05 -0.24 -0.07 0.05 -0.16 -0.15 -0.05 14 1 -0.02 -0.04 -0.19 0.00 -0.02 0.16 -0.07 -0.17 -0.01 15 6 -0.17 -0.13 -0.03 -0.07 0.04 0.13 0.09 -0.12 -0.01 16 1 -0.15 -0.13 -0.19 -0.02 0.05 0.29 0.03 -0.13 -0.33 17 1 -0.31 -0.28 -0.12 -0.21 0.09 -0.02 0.27 -0.28 0.23 18 1 -0.23 -0.17 0.23 -0.15 0.14 0.24 0.20 -0.29 -0.09 19 8 0.10 0.02 -0.15 0.20 -0.04 0.01 0.07 0.13 -0.16 20 8 -0.04 0.05 0.08 0.03 -0.03 -0.07 0.16 -0.02 -0.05 21 8 0.01 -0.08 -0.02 -0.06 0.10 0.04 -0.01 0.05 0.03 22 1 0.01 -0.10 -0.04 -0.07 0.12 0.00 -0.03 0.02 -0.15 13 14 15 A A A Frequencies -- 426.4928 471.1833 550.6837 Red. masses -- 2.2738 3.1840 1.5565 Frc consts -- 0.2437 0.4165 0.2781 IR Inten -- 0.0792 13.8974 54.9824 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.19 0.09 -0.21 -0.07 0.00 0.02 -0.05 -0.07 2 6 -0.04 0.08 0.02 -0.06 -0.04 -0.03 0.08 -0.02 -0.07 3 1 0.07 0.11 -0.13 -0.20 -0.06 -0.01 0.02 -0.04 -0.06 4 1 -0.09 0.14 0.04 0.06 -0.12 -0.22 0.13 -0.06 -0.15 5 6 -0.02 -0.10 0.09 0.06 0.06 0.10 0.09 0.03 0.01 6 6 -0.06 0.11 -0.05 0.16 0.03 -0.01 0.03 0.06 0.03 7 1 -0.21 0.13 -0.49 0.19 0.03 0.02 0.00 0.06 -0.01 8 1 -0.06 0.55 0.13 0.25 0.04 -0.02 0.07 0.07 0.03 9 6 0.00 0.01 0.02 0.13 -0.02 -0.07 -0.06 0.03 -0.01 10 1 0.04 -0.02 0.00 0.18 -0.02 -0.07 -0.09 -0.02 -0.03 11 6 0.02 0.00 -0.02 0.04 0.10 0.08 -0.07 -0.04 -0.03 12 1 0.07 0.01 -0.03 -0.25 0.06 0.05 0.01 -0.04 0.03 13 1 0.05 0.00 -0.02 -0.02 0.17 0.13 -0.15 -0.11 -0.04 14 1 -0.01 -0.04 -0.06 0.19 0.32 0.24 -0.06 -0.10 0.00 15 6 0.07 -0.01 0.12 0.00 -0.10 0.09 0.00 -0.02 0.04 16 1 0.13 0.00 0.24 -0.08 -0.11 -0.10 -0.07 -0.03 0.00 17 1 0.11 0.04 0.15 -0.04 -0.20 0.09 -0.08 -0.03 -0.04 18 1 0.07 0.07 0.01 0.01 -0.23 0.24 -0.01 -0.09 0.18 19 8 -0.01 -0.12 -0.14 -0.12 0.04 -0.12 -0.06 0.03 0.01 20 8 0.01 0.02 0.02 -0.17 -0.08 -0.03 0.02 0.03 0.03 21 8 0.02 -0.03 -0.02 0.03 0.03 0.00 0.00 0.00 0.03 22 1 0.03 -0.08 -0.08 0.06 0.01 0.15 0.14 -0.66 -0.56 16 17 18 A A A Frequencies -- 580.8747 611.7443 781.6175 Red. masses -- 1.6714 2.4510 3.1923 Frc consts -- 0.3323 0.5404 1.1491 IR Inten -- 51.9024 5.0248 2.3639 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.03 0.06 -0.07 0.00 0.02 -0.16 0.07 0.15 2 6 -0.09 0.02 0.07 -0.03 0.01 0.01 -0.12 0.01 0.12 3 1 -0.05 0.03 0.07 -0.02 0.01 0.01 -0.03 0.03 0.03 4 1 -0.13 0.05 0.12 -0.03 0.02 -0.02 -0.16 0.06 0.14 5 6 -0.08 -0.02 -0.01 -0.02 -0.01 0.01 0.08 -0.07 0.01 6 6 -0.01 -0.03 -0.07 0.03 0.02 -0.09 0.16 0.09 0.19 7 1 0.01 -0.05 0.07 -0.04 -0.05 0.39 0.11 0.11 -0.05 8 1 0.02 -0.17 -0.13 0.28 -0.34 -0.28 0.25 0.31 0.25 9 6 0.06 0.01 -0.03 -0.02 0.20 -0.14 0.02 0.03 -0.04 10 1 0.15 0.01 -0.04 0.06 0.01 -0.26 -0.18 -0.02 -0.03 11 6 0.08 0.05 0.03 -0.02 0.00 -0.02 -0.04 -0.01 -0.04 12 1 0.01 0.04 0.02 0.25 -0.01 0.19 -0.08 -0.04 0.07 13 1 0.10 0.08 0.04 -0.30 -0.27 -0.11 -0.28 -0.10 -0.03 14 1 0.10 0.11 0.04 0.05 -0.15 0.10 0.11 0.01 0.17 15 6 0.00 0.02 -0.04 0.02 -0.01 0.04 -0.05 0.07 -0.24 16 1 0.07 0.03 0.01 0.04 -0.01 0.07 -0.13 0.07 -0.20 17 1 0.08 0.03 0.04 0.06 0.00 0.07 -0.17 0.13 -0.39 18 1 0.01 0.10 -0.19 0.03 0.01 -0.03 -0.08 0.05 -0.11 19 8 0.08 -0.02 0.03 0.00 -0.03 -0.02 0.00 -0.11 0.00 20 8 -0.06 -0.02 0.00 -0.01 0.06 0.13 0.01 0.00 0.00 21 8 -0.02 0.03 0.03 0.03 -0.14 0.01 0.00 -0.01 0.01 22 1 0.15 -0.66 -0.50 -0.03 0.12 0.20 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 838.1363 885.9685 911.0602 Red. masses -- 4.1112 2.5692 2.1128 Frc consts -- 1.7016 1.1882 1.0332 IR Inten -- 2.7924 4.8322 1.0398 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.02 -0.12 0.15 -0.06 -0.13 -0.08 -0.11 -0.04 2 6 0.09 -0.02 -0.10 0.07 0.02 -0.08 0.09 0.05 -0.03 3 1 0.19 0.00 -0.07 -0.10 -0.02 0.12 -0.31 -0.03 0.17 4 1 -0.03 0.06 0.10 0.09 -0.05 -0.02 0.29 -0.14 -0.27 5 6 -0.10 0.00 0.01 -0.14 0.08 0.06 -0.07 0.11 0.12 6 6 -0.15 0.16 0.20 0.05 0.16 0.02 0.02 -0.12 -0.03 7 1 -0.23 0.13 0.42 0.30 0.17 0.41 0.02 -0.08 -0.34 8 1 -0.11 -0.05 0.11 0.10 -0.18 -0.13 0.00 0.19 0.10 9 6 -0.03 0.10 -0.10 0.06 -0.07 0.03 -0.05 0.02 -0.01 10 1 -0.16 0.07 -0.09 0.23 -0.06 0.00 -0.18 0.02 0.01 11 6 0.13 0.09 0.03 -0.05 -0.09 -0.03 0.03 0.07 0.03 12 1 0.20 0.07 0.21 -0.36 -0.09 -0.20 0.30 0.08 0.15 13 1 -0.15 -0.06 0.01 0.10 0.14 0.06 -0.05 -0.11 -0.05 14 1 0.31 0.09 0.27 -0.06 0.11 -0.06 0.00 -0.11 0.01 15 6 -0.02 -0.01 0.02 -0.06 -0.01 -0.01 -0.04 0.09 -0.04 16 1 0.03 0.00 0.04 0.10 0.01 0.03 -0.10 0.08 -0.42 17 1 0.05 -0.01 0.09 0.13 0.01 0.18 0.04 -0.13 0.12 18 1 -0.01 0.03 -0.08 -0.03 0.12 -0.29 0.05 -0.09 -0.05 19 8 -0.01 -0.03 0.00 0.01 -0.16 0.00 0.03 -0.12 0.01 20 8 0.04 -0.19 -0.19 0.02 0.03 0.06 -0.02 0.00 -0.02 21 8 0.01 -0.04 0.08 -0.01 0.04 -0.05 0.00 -0.02 0.02 22 1 0.00 -0.04 0.02 -0.01 0.04 -0.04 0.00 -0.03 0.01 22 23 24 A A A Frequencies -- 937.2361 951.3100 974.3629 Red. masses -- 1.8756 1.4721 1.8166 Frc consts -- 0.9707 0.7849 1.0161 IR Inten -- 7.4396 4.4397 0.7925 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.12 -0.03 0.35 -0.16 -0.22 0.27 -0.04 -0.15 2 6 -0.05 0.08 0.05 -0.05 0.07 -0.04 -0.02 0.00 -0.06 3 1 -0.35 0.01 0.31 -0.28 0.01 0.39 0.02 0.00 0.10 4 1 0.09 -0.12 -0.03 -0.01 -0.13 0.18 -0.11 -0.02 0.19 5 6 0.09 0.05 -0.03 -0.01 0.04 -0.05 -0.08 -0.02 -0.02 6 6 -0.03 0.06 -0.06 -0.02 -0.03 0.03 0.15 -0.02 0.00 7 1 -0.05 0.02 0.20 0.01 -0.01 -0.08 0.40 0.06 -0.21 8 1 0.02 -0.15 -0.15 -0.13 0.04 0.08 0.13 0.15 0.07 9 6 -0.03 0.05 0.05 0.01 -0.04 -0.03 -0.03 0.02 0.04 10 1 0.17 0.19 0.09 -0.17 -0.17 -0.07 -0.14 0.14 0.12 11 6 -0.04 -0.01 0.05 0.04 0.02 -0.03 -0.05 0.04 0.03 12 1 0.04 0.04 -0.13 0.01 -0.02 0.12 0.23 0.07 0.07 13 1 0.30 0.11 0.04 -0.23 -0.09 -0.03 0.03 -0.07 -0.06 14 1 -0.28 -0.06 -0.26 0.23 0.04 0.20 -0.18 -0.16 -0.12 15 6 0.07 -0.01 -0.01 0.06 -0.05 0.03 -0.03 -0.08 0.01 16 1 -0.08 -0.02 0.12 -0.02 -0.05 0.29 0.17 -0.06 0.38 17 1 -0.17 0.11 -0.30 -0.12 0.12 -0.21 0.09 0.12 0.07 18 1 -0.02 -0.03 0.31 -0.04 0.03 0.22 -0.08 0.20 -0.28 19 8 0.00 -0.08 -0.01 0.01 -0.02 0.00 0.00 0.04 -0.01 20 8 0.01 -0.04 -0.10 0.00 0.00 0.07 -0.02 0.02 -0.08 21 8 0.01 -0.04 0.06 -0.01 0.04 -0.06 0.02 -0.05 0.07 22 1 -0.01 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 0.01 25 26 27 A A A Frequencies -- 987.5054 1008.7759 1067.1930 Red. masses -- 2.7213 1.3839 1.8386 Frc consts -- 1.5635 0.8298 1.2337 IR Inten -- 1.5164 1.6934 0.8243 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.05 -0.10 0.28 0.09 -0.10 -0.27 0.07 0.17 2 6 -0.01 0.02 -0.03 -0.07 -0.05 -0.06 -0.01 -0.02 0.07 3 1 -0.06 0.00 0.10 0.27 0.02 -0.05 0.01 0.00 -0.14 4 1 -0.02 -0.03 0.07 -0.35 0.14 0.38 0.02 0.06 -0.13 5 6 -0.03 0.01 -0.02 -0.03 0.04 -0.04 0.04 0.06 -0.12 6 6 -0.03 -0.07 0.04 0.03 0.01 -0.01 0.01 0.07 -0.06 7 1 -0.22 -0.08 -0.14 0.13 0.03 -0.04 0.42 0.14 0.09 8 1 -0.12 0.09 0.12 0.11 0.02 -0.02 -0.37 -0.22 -0.09 9 6 0.10 0.03 -0.03 -0.01 0.00 0.00 -0.04 -0.10 0.06 10 1 0.04 0.25 0.09 0.05 -0.01 -0.01 -0.36 -0.13 0.10 11 6 0.01 -0.11 -0.09 -0.02 0.01 0.03 0.03 0.05 -0.04 12 1 -0.55 -0.16 -0.19 0.09 0.03 0.00 0.10 0.01 0.19 13 1 -0.19 0.10 0.07 0.09 0.00 -0.01 -0.24 -0.12 -0.06 14 1 0.25 0.26 0.19 -0.11 -0.06 -0.09 0.19 -0.02 0.18 15 6 0.01 0.02 0.03 0.05 0.08 0.06 0.01 0.00 0.06 16 1 -0.05 0.01 -0.13 -0.18 0.05 -0.39 0.04 0.00 -0.03 17 1 0.00 -0.09 0.07 -0.07 -0.20 0.05 0.04 -0.05 0.11 18 1 0.03 -0.08 0.09 0.11 -0.24 0.37 0.04 -0.04 0.01 19 8 0.01 0.00 0.01 0.01 -0.05 0.01 0.00 -0.07 0.00 20 8 -0.03 0.18 -0.10 0.00 0.00 0.01 -0.01 0.06 -0.05 21 8 0.03 -0.12 0.15 0.00 0.01 -0.01 0.01 -0.02 0.04 22 1 -0.05 0.03 -0.02 0.01 -0.02 0.02 -0.02 0.03 -0.02 28 29 30 A A A Frequencies -- 1086.4019 1141.5442 1161.9120 Red. masses -- 2.6398 2.2021 2.0569 Frc consts -- 1.8357 1.6908 1.6361 IR Inten -- 11.1968 2.2671 15.9068 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.12 0.05 -0.16 0.16 0.14 -0.11 0.08 0.08 2 6 0.04 -0.06 -0.03 0.04 -0.07 0.00 0.01 -0.03 0.01 3 1 0.23 -0.02 -0.14 0.18 -0.03 -0.19 0.06 -0.02 -0.10 4 1 -0.07 0.09 0.04 -0.08 0.14 -0.01 -0.04 0.07 -0.02 5 6 -0.05 0.03 0.18 -0.10 0.10 0.08 -0.06 0.05 -0.01 6 6 -0.07 0.00 -0.03 -0.02 -0.04 -0.02 0.07 -0.03 -0.07 7 1 0.22 0.05 0.05 0.08 -0.01 -0.02 0.19 0.01 -0.15 8 1 0.24 -0.03 -0.11 -0.32 -0.01 0.06 0.03 0.03 -0.04 9 6 -0.12 -0.15 -0.09 0.18 0.07 0.09 -0.14 0.15 0.04 10 1 -0.06 -0.19 -0.14 0.22 0.13 0.12 -0.40 0.33 0.19 11 6 0.09 0.01 0.07 -0.09 0.03 -0.08 0.09 -0.09 -0.01 12 1 0.07 0.03 0.00 0.05 0.00 0.09 -0.38 -0.11 -0.15 13 1 0.23 0.11 0.09 -0.33 -0.22 -0.17 0.03 0.25 0.20 14 1 0.08 0.07 0.04 -0.07 -0.16 -0.02 0.22 0.31 0.12 15 6 0.08 -0.02 -0.11 0.07 -0.04 -0.05 0.04 -0.02 0.00 16 1 -0.12 -0.03 0.24 -0.10 -0.04 0.22 -0.04 -0.02 0.11 17 1 -0.22 0.22 -0.48 -0.15 0.16 -0.34 -0.05 0.05 -0.11 18 1 -0.08 0.07 0.23 -0.07 0.07 0.25 -0.02 0.03 0.10 19 8 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 20 8 -0.02 0.13 -0.01 -0.02 -0.05 -0.01 0.04 -0.08 0.04 21 8 0.02 -0.04 0.05 0.00 0.01 -0.01 -0.01 0.01 -0.03 22 1 -0.05 0.08 -0.06 0.01 -0.03 -0.01 0.03 -0.05 0.06 31 32 33 A A A Frequencies -- 1201.6696 1238.9701 1298.0373 Red. masses -- 2.7309 2.4473 1.4423 Frc consts -- 2.3234 2.2134 1.4318 IR Inten -- 3.2078 16.3278 2.1165 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.00 -0.18 0.08 0.21 0.04 0.11 -0.13 -0.09 2 6 -0.06 0.00 -0.08 -0.06 -0.06 -0.03 -0.01 0.04 0.00 3 1 0.12 0.02 0.18 0.18 0.00 0.07 0.05 0.04 0.02 4 1 -0.14 -0.06 0.27 -0.26 0.12 0.26 0.13 -0.17 -0.04 5 6 0.14 -0.06 0.20 0.20 0.20 0.05 0.02 -0.13 0.07 6 6 -0.02 0.03 -0.16 -0.05 -0.06 0.02 -0.07 0.00 0.00 7 1 -0.18 -0.05 0.19 0.01 -0.03 -0.10 0.73 0.17 -0.05 8 1 0.12 -0.16 -0.26 -0.51 -0.04 0.12 -0.43 -0.09 0.05 9 6 -0.02 -0.02 0.19 0.01 0.03 -0.11 0.03 0.04 -0.06 10 1 -0.20 -0.01 0.23 -0.05 0.11 -0.06 0.02 0.24 0.04 11 6 0.02 0.02 -0.09 0.00 -0.02 0.05 -0.01 -0.01 0.01 12 1 -0.09 -0.06 0.16 0.02 0.02 -0.11 0.02 0.01 -0.07 13 1 -0.32 -0.07 -0.05 0.16 0.05 0.04 0.02 0.00 0.01 14 1 0.21 0.00 0.18 -0.08 0.04 -0.08 -0.03 0.05 -0.03 15 6 -0.05 0.04 -0.05 -0.08 -0.05 -0.01 0.01 0.04 -0.02 16 1 0.04 0.05 -0.15 0.23 -0.01 0.09 -0.05 0.03 -0.09 17 1 0.05 -0.02 0.06 0.15 0.15 0.14 -0.05 -0.09 -0.02 18 1 0.00 0.00 -0.15 -0.07 0.14 -0.33 0.05 -0.09 0.04 19 8 -0.01 0.03 -0.01 -0.01 -0.07 0.00 -0.01 0.03 0.00 20 8 0.00 -0.03 -0.04 -0.01 0.00 0.03 0.00 -0.01 0.03 21 8 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 22 1 -0.02 0.05 -0.01 -0.03 0.03 -0.07 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1324.7324 1382.1740 1384.2421 Red. masses -- 1.3705 1.3031 1.2513 Frc consts -- 1.4171 1.4667 1.4126 IR Inten -- 5.0571 12.9482 7.0481 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 0.01 -0.35 0.11 0.11 0.25 -0.09 -0.09 2 6 -0.01 0.00 0.01 0.07 -0.01 -0.06 -0.04 0.01 0.04 3 1 0.03 0.01 -0.02 -0.30 -0.09 0.27 0.19 0.06 -0.20 4 1 0.01 0.00 -0.03 -0.18 0.15 0.31 0.12 -0.08 -0.22 5 6 0.05 0.04 -0.04 -0.01 -0.04 0.00 -0.01 0.03 0.00 6 6 -0.08 -0.05 0.04 0.05 0.03 0.00 0.01 0.02 0.00 7 1 0.36 0.06 -0.12 -0.15 -0.02 0.02 -0.20 -0.02 0.01 8 1 0.39 0.11 0.00 -0.19 -0.08 0.01 0.10 -0.03 -0.04 9 6 -0.09 0.00 0.05 -0.04 -0.07 -0.05 0.01 -0.09 -0.05 10 1 0.71 0.15 -0.01 0.17 0.46 0.21 -0.06 0.62 0.34 11 6 0.02 0.02 -0.07 -0.02 0.02 -0.02 -0.03 0.02 -0.02 12 1 0.01 -0.03 0.15 0.13 0.01 0.09 0.14 0.02 0.07 13 1 -0.13 0.02 -0.02 0.06 0.03 -0.03 0.09 0.00 -0.05 14 1 0.17 0.03 0.14 0.08 0.00 0.10 0.08 -0.04 0.12 15 6 -0.03 -0.01 -0.01 -0.01 0.03 -0.04 0.02 -0.03 0.04 16 1 0.09 0.00 0.05 0.02 0.02 0.15 -0.07 -0.03 -0.20 17 1 0.08 0.03 0.09 0.09 -0.12 0.12 -0.09 0.13 -0.13 18 1 -0.03 -0.01 0.01 0.00 -0.11 0.17 -0.02 0.15 -0.15 19 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 20 8 0.01 -0.01 0.00 0.01 0.00 0.03 0.00 0.00 0.04 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1396.1897 1412.2512 1414.8881 Red. masses -- 1.3606 1.2660 1.3135 Frc consts -- 1.5627 1.4877 1.5493 IR Inten -- 6.1293 1.2971 14.4189 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 0.03 -0.25 0.11 0.09 -0.03 0.03 0.01 2 6 0.00 0.00 0.01 0.05 -0.01 -0.04 0.01 0.00 -0.01 3 1 -0.02 -0.01 0.02 -0.26 -0.08 0.21 -0.02 -0.01 0.03 4 1 0.00 0.03 -0.03 -0.15 0.15 0.21 -0.02 0.02 0.02 5 6 0.02 0.02 -0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.11 -0.01 0.00 -0.08 0.00 0.01 -0.02 -0.01 0.00 7 1 0.14 0.04 0.03 0.19 0.06 -0.08 0.05 0.01 -0.02 8 1 0.52 0.12 -0.08 0.29 -0.02 -0.07 0.05 0.01 -0.01 9 6 0.10 -0.02 -0.02 0.05 0.00 0.00 0.05 0.04 0.02 10 1 -0.49 0.17 0.19 -0.16 0.04 0.06 -0.12 -0.19 -0.07 11 6 -0.02 0.00 0.02 0.01 0.01 0.01 -0.12 -0.07 -0.06 12 1 -0.02 0.02 -0.10 -0.08 0.01 -0.07 0.54 -0.02 0.20 13 1 0.04 -0.09 -0.05 -0.05 -0.08 -0.03 0.40 0.38 0.09 14 1 -0.05 -0.05 -0.02 -0.04 -0.05 -0.05 0.23 0.29 0.34 15 6 -0.03 0.02 -0.06 0.02 -0.03 0.09 0.00 0.00 0.01 16 1 0.13 0.03 0.32 -0.09 -0.04 -0.40 -0.01 0.00 -0.03 17 1 0.18 -0.14 0.22 -0.20 0.19 -0.24 -0.03 0.00 -0.03 18 1 0.00 -0.20 0.23 0.02 0.22 -0.34 0.01 0.01 -0.04 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.03 -0.06 0.05 -0.09 0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1455.8285 1469.9322 1481.4181 Red. masses -- 1.1190 1.0640 1.0697 Frc consts -- 1.3973 1.3545 1.3831 IR Inten -- 96.2865 0.8119 2.9970 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.03 -0.02 0.07 -0.29 -0.10 -0.11 0.30 0.12 2 6 -0.01 0.00 0.01 0.03 0.01 0.02 -0.02 -0.01 -0.03 3 1 0.02 0.01 -0.05 -0.29 -0.05 -0.34 0.28 0.04 0.36 4 1 0.00 0.00 -0.02 -0.15 0.25 0.07 0.14 -0.25 -0.05 5 6 0.01 0.01 0.02 0.00 0.00 0.01 -0.01 0.00 -0.03 6 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.03 -0.04 7 1 -0.02 0.00 0.01 0.07 -0.06 0.41 0.04 -0.07 0.47 8 1 -0.04 -0.01 0.00 -0.07 0.40 0.15 -0.03 0.46 0.17 9 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.03 0.03 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 0.01 0.01 -0.03 0.03 0.02 -0.06 0.06 0.05 -0.17 13 1 0.03 -0.02 -0.02 0.00 -0.04 -0.02 0.01 -0.14 -0.08 14 1 0.01 0.00 0.02 0.02 0.05 0.02 0.05 0.10 0.07 15 6 -0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 1 0.05 0.01 0.08 0.32 0.03 -0.08 -0.11 -0.01 0.02 17 1 0.06 0.01 0.05 -0.07 0.18 -0.12 -0.06 -0.10 -0.02 18 1 -0.02 -0.03 0.07 0.10 -0.22 -0.01 0.02 0.05 -0.10 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.28 -0.56 0.75 -0.01 0.01 -0.03 0.01 -0.03 0.02 43 44 45 A A A Frequencies -- 1489.4089 1492.0891 1494.7749 Red. masses -- 1.0486 1.0509 1.0482 Frc consts -- 1.3706 1.3785 1.3799 IR Inten -- 5.4509 10.7916 4.8618 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.25 0.08 -0.03 -0.11 -0.03 0.37 0.27 0.01 2 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.04 0.02 3 1 0.12 0.01 0.23 -0.04 0.00 -0.09 -0.28 -0.08 0.05 4 1 0.08 -0.07 -0.13 -0.03 0.02 0.07 -0.11 0.40 -0.37 5 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 6 6 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 7 1 -0.02 0.01 -0.04 0.07 -0.02 0.22 0.02 0.00 -0.01 8 1 -0.01 -0.04 -0.01 -0.03 0.22 0.09 -0.03 -0.01 0.00 9 6 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 10 1 -0.03 0.02 0.00 -0.07 0.00 -0.01 0.05 0.01 0.00 11 6 0.01 0.01 -0.02 0.01 0.01 -0.03 0.00 0.00 0.00 12 1 -0.16 -0.09 0.32 -0.25 -0.14 0.48 0.02 0.01 -0.04 13 1 0.07 0.21 0.09 0.13 0.32 0.13 -0.02 -0.03 -0.01 14 1 -0.05 -0.27 -0.04 -0.06 -0.42 -0.05 0.01 0.03 0.00 15 6 -0.03 0.02 0.02 0.02 0.00 -0.01 0.02 0.03 0.00 16 1 0.46 0.06 0.00 -0.32 -0.04 0.05 -0.20 0.00 0.24 17 1 -0.20 0.13 -0.21 0.06 -0.16 0.11 -0.20 -0.39 -0.05 18 1 0.21 -0.42 -0.08 -0.10 0.24 -0.03 0.11 -0.03 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.02 0.03 0.01 -0.02 0.02 0.00 -0.01 0.01 46 47 48 A A A Frequencies -- 1508.7750 1519.9712 3054.2766 Red. masses -- 1.0531 1.0593 1.0442 Frc consts -- 1.4124 1.4419 5.7394 IR Inten -- 3.7080 12.6360 11.3759 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 -0.01 -0.25 -0.32 -0.05 0.00 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 -0.04 0.14 0.05 -0.19 0.00 0.02 0.00 4 1 -0.01 0.00 0.03 0.02 -0.22 0.32 -0.01 -0.01 0.00 5 6 0.00 0.00 0.01 0.01 0.05 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.03 7 1 0.02 0.01 -0.07 -0.05 0.00 -0.07 0.08 -0.39 -0.04 8 1 -0.04 -0.06 -0.02 0.07 -0.04 -0.03 -0.08 0.15 -0.35 9 6 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 10 1 0.02 -0.07 -0.05 0.02 0.02 0.02 0.02 -0.08 0.14 11 6 -0.03 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 -0.29 0.03 -0.20 0.04 0.01 -0.02 -0.03 0.17 0.04 13 1 0.53 -0.29 -0.31 -0.06 -0.01 0.01 0.02 -0.06 0.09 14 1 0.26 -0.38 0.42 -0.01 0.06 -0.03 0.10 -0.01 -0.08 15 6 0.00 0.00 0.00 0.01 0.03 0.02 0.01 -0.02 0.03 16 1 0.01 0.00 0.02 -0.05 0.02 0.30 -0.05 0.53 0.01 17 1 -0.03 -0.03 -0.02 -0.32 -0.40 -0.16 0.27 -0.10 -0.26 18 1 0.02 -0.02 -0.02 0.21 -0.17 -0.37 -0.35 -0.17 -0.10 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.02 -0.03 0.01 -0.02 0.03 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3057.4029 3059.9605 3062.7167 Red. masses -- 1.0419 1.0382 1.0405 Frc consts -- 5.7381 5.7275 5.7502 IR Inten -- 6.2310 19.8163 23.4795 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.06 -0.17 -0.09 0.10 -0.29 0.11 -0.14 0.38 2 6 -0.01 0.01 0.01 -0.02 0.01 0.02 0.03 -0.01 -0.02 3 1 0.04 -0.22 0.00 0.07 -0.36 -0.01 -0.09 0.47 0.01 4 1 0.14 0.09 0.06 0.24 0.15 0.10 -0.32 -0.20 -0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.03 7 1 -0.07 0.36 0.03 -0.05 0.26 0.02 -0.07 0.35 0.03 8 1 0.07 -0.13 0.32 0.05 -0.09 0.22 0.08 -0.14 0.34 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 0.03 -0.05 0.01 -0.04 0.07 -0.01 0.01 -0.03 11 6 0.02 0.02 0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 12 1 0.06 -0.36 -0.08 -0.07 0.47 0.10 -0.03 0.19 0.04 13 1 -0.05 0.14 -0.23 0.07 -0.19 0.32 0.03 -0.08 0.14 14 1 -0.22 0.03 0.18 0.31 -0.04 -0.25 0.13 -0.01 -0.10 15 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 -0.04 0.39 0.00 0.00 0.02 0.00 -0.02 0.18 0.00 17 1 0.20 -0.08 -0.19 0.02 -0.01 -0.02 0.10 -0.04 -0.10 18 1 -0.26 -0.13 -0.07 -0.02 -0.01 0.00 -0.12 -0.06 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3066.1400 3106.0393 3135.0832 Red. masses -- 1.0834 1.1027 1.1011 Frc consts -- 6.0009 6.2679 6.3766 IR Inten -- 12.4994 14.3102 17.4302 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.03 -0.01 0.02 -0.05 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 4 1 -0.03 -0.02 -0.01 0.01 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 -0.02 0.00 -0.02 0.07 -0.05 0.00 -0.01 0.00 7 1 -0.04 0.21 0.02 0.13 -0.64 -0.08 -0.01 0.05 0.01 8 1 -0.02 0.02 -0.06 0.14 -0.25 0.64 -0.01 0.01 -0.04 9 6 -0.01 0.04 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.15 -0.45 0.83 0.03 -0.09 0.16 -0.01 0.03 -0.05 11 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.05 -0.08 -0.01 12 1 0.00 -0.05 -0.01 -0.01 0.04 0.01 -0.10 0.70 0.16 13 1 -0.03 0.08 -0.13 -0.02 0.05 -0.08 -0.07 0.18 -0.35 14 1 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.42 0.03 0.33 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.01 -0.08 0.00 0.00 0.02 0.00 0.01 -0.06 0.00 17 1 -0.01 0.00 0.01 -0.02 0.01 0.02 0.03 -0.01 -0.02 18 1 0.05 0.02 0.02 0.04 0.02 0.01 -0.05 -0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3137.0136 3147.9477 3148.6676 Red. masses -- 1.1018 1.1030 1.1034 Frc consts -- 6.3880 6.4397 6.4451 IR Inten -- 13.5593 8.5627 10.5061 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.03 -0.13 0.15 -0.47 -0.08 0.09 -0.27 2 6 0.00 0.01 0.00 0.00 -0.08 0.03 0.01 -0.03 0.02 3 1 0.02 -0.08 0.00 -0.13 0.66 0.03 -0.05 0.28 0.01 4 1 -0.06 -0.04 -0.03 0.25 0.14 0.10 0.05 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.04 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 8 1 -0.01 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 12 1 -0.01 0.07 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 13 1 -0.01 0.02 -0.04 0.00 0.01 -0.02 0.04 -0.10 0.16 14 1 -0.03 0.00 0.03 0.01 0.00 -0.01 -0.14 0.02 0.11 15 6 -0.01 -0.08 -0.03 0.04 -0.01 -0.01 -0.08 -0.01 0.02 16 1 -0.07 0.70 0.00 0.00 0.09 0.00 -0.01 -0.01 0.00 17 1 -0.31 0.10 0.29 -0.24 0.09 0.24 0.43 -0.17 -0.43 18 1 0.47 0.21 0.13 -0.20 -0.10 -0.06 0.51 0.25 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3150.0416 3159.4352 3708.3121 Red. masses -- 1.1032 1.1046 1.0673 Frc consts -- 6.4496 6.4965 8.6471 IR Inten -- 23.1955 18.3987 141.7514 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 0.06 0.14 -0.19 0.53 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.06 -0.03 -0.06 0.00 0.00 0.00 3 1 0.01 -0.06 0.00 -0.04 0.13 -0.01 0.00 0.00 0.00 4 1 -0.02 -0.01 -0.01 0.64 0.39 0.24 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.05 0.10 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.03 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.15 -0.35 0.60 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.50 0.06 0.38 -0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 17 1 -0.13 0.05 0.13 0.03 -0.01 -0.03 0.00 0.00 0.00 18 1 -0.14 -0.07 -0.04 0.08 0.04 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 -0.34 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 719.451551590.395951777.49296 X 0.99985 0.01578 0.00732 Y -0.01570 0.99983 -0.01015 Z -0.00748 0.01003 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12039 0.05446 0.04873 Rotational constants (GHZ): 2.50850 1.13477 1.01533 Zero-point vibrational energy 498010.2 (Joules/Mol) 119.02730 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.86 199.29 235.75 269.96 310.90 (Kelvin) 312.92 364.26 400.00 437.56 472.31 521.97 591.54 613.63 677.93 792.31 835.75 880.16 1124.57 1205.89 1274.71 1310.81 1348.47 1368.72 1401.89 1420.80 1451.40 1535.45 1563.09 1642.43 1671.73 1728.93 1782.60 1867.58 1905.99 1988.64 1991.61 2008.80 2031.91 2035.71 2094.61 2114.90 2131.43 2142.92 2146.78 2150.64 2170.79 2186.90 4394.42 4398.92 4402.60 4406.56 4411.49 4468.89 4510.68 4513.46 4529.19 4530.22 4532.20 4545.72 5335.43 Zero-point correction= 0.189682 (Hartree/Particle) Thermal correction to Energy= 0.200362 Thermal correction to Enthalpy= 0.201307 Thermal correction to Gibbs Free Energy= 0.153981 Sum of electronic and zero-point Energies= -461.828332 Sum of electronic and thermal Energies= -461.817651 Sum of electronic and thermal Enthalpies= -461.816707 Sum of electronic and thermal Free Energies= -461.864032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.729 40.150 99.604 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.099 Vibrational 123.952 34.188 28.558 Vibration 1 0.598 1.970 4.230 Vibration 2 0.614 1.915 2.824 Vibration 3 0.623 1.887 2.505 Vibration 4 0.632 1.857 2.251 Vibration 5 0.645 1.817 1.992 Vibration 6 0.646 1.814 1.980 Vibration 7 0.664 1.757 1.708 Vibration 8 0.679 1.714 1.546 Vibration 9 0.695 1.666 1.394 Vibration 10 0.711 1.619 1.269 Vibration 11 0.737 1.549 1.110 Vibration 12 0.775 1.446 0.923 Vibration 13 0.788 1.413 0.870 Vibration 14 0.828 1.314 0.734 Vibration 15 0.906 1.138 0.543 Vibration 16 0.938 1.073 0.484 Vibration 17 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.149155D-70 -70.826363 -163.083728 Total V=0 0.263723D+17 16.421147 37.811089 Vib (Bot) 0.242073D-84 -84.616053 -194.835662 Vib (Bot) 1 0.306458D+01 0.486371 1.119912 Vib (Bot) 2 0.146853D+01 0.166883 0.384263 Vib (Bot) 3 0.123231D+01 0.090719 0.208888 Vib (Bot) 4 0.106759D+01 0.028404 0.065403 Vib (Bot) 5 0.916888D+00 -0.037684 -0.086770 Vib (Bot) 6 0.910448D+00 -0.040745 -0.093818 Vib (Bot) 7 0.769729D+00 -0.113662 -0.261716 Vib (Bot) 8 0.692281D+00 -0.159718 -0.367764 Vib (Bot) 9 0.623871D+00 -0.204905 -0.471811 Vib (Bot) 10 0.569789D+00 -0.244286 -0.562489 Vib (Bot) 11 0.504286D+00 -0.297323 -0.684612 Vib (Bot) 12 0.429948D+00 -0.366584 -0.844090 Vib (Bot) 13 0.409654D+00 -0.387583 -0.892443 Vib (Bot) 14 0.357623D+00 -0.446574 -1.028276 Vib (Bot) 15 0.284791D+00 -0.545474 -1.256001 Vib (Bot) 16 0.262102D+00 -0.581529 -1.339020 Vib (Bot) 17 0.241136D+00 -0.617738 -1.422395 Vib (V=0) 0.428014D+03 2.631458 6.059155 Vib (V=0) 1 0.360510D+01 0.556918 1.282351 Vib (V=0) 2 0.205132D+01 0.312033 0.718482 Vib (V=0) 3 0.182988D+01 0.262423 0.604250 Vib (V=0) 4 0.167888D+01 0.225019 0.518124 Vib (V=0) 5 0.154436D+01 0.188748 0.434608 Vib (V=0) 6 0.153871D+01 0.187156 0.430944 Vib (V=0) 7 0.141787D+01 0.151636 0.349155 Vib (V=0) 8 0.135396D+01 0.131607 0.303036 Vib (V=0) 9 0.129951D+01 0.113779 0.261987 Vib (V=0) 10 0.125806D+01 0.099702 0.229573 Vib (V=0) 11 0.121014D+01 0.082837 0.190739 Vib (V=0) 12 0.115944D+01 0.064247 0.147934 Vib (V=0) 13 0.114639D+01 0.059331 0.136615 Vib (V=0) 14 0.111473D+01 0.047170 0.108613 Vib (V=0) 15 0.107542D+01 0.031577 0.072709 Vib (V=0) 16 0.106453D+01 0.027159 0.062536 Vib (V=0) 17 0.105511D+01 0.023297 0.053644 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.510509D+06 5.708004 13.143164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005138 -0.000000298 0.000000763 2 6 0.000032407 -0.000014383 -0.000013774 3 1 -0.000000961 0.000008269 0.000002064 4 1 -0.000002106 0.000001504 -0.000007066 5 6 -0.000040089 0.000097738 -0.000048616 6 6 0.000014285 0.000008081 -0.000003031 7 1 -0.000004479 0.000006160 0.000002735 8 1 -0.000001294 0.000007269 -0.000000939 9 6 -0.000024150 -0.000003947 0.000004210 10 1 -0.000000059 0.000010893 0.000003281 11 6 -0.000010905 0.000003283 0.000003075 12 1 0.000001554 0.000002427 0.000001769 13 1 -0.000001999 -0.000004511 0.000002253 14 1 -0.000002729 -0.000003981 -0.000005574 15 6 0.000016803 -0.000018421 0.000063289 16 1 -0.000000803 0.000004161 -0.000003860 17 1 0.000004170 0.000001352 -0.000004836 18 1 -0.000007631 0.000000019 -0.000005551 19 8 -0.000004984 -0.000063638 0.000008289 20 8 -0.000000974 -0.000015206 0.000011127 21 8 0.000039494 -0.000033902 0.000000738 22 1 -0.000010689 0.000007132 -0.000010345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097738 RMS 0.000020882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076719 RMS 0.000014476 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 --- 0.00198 0.00210 0.00304 0.00485 0.00633 Eigenvalues --- 0.02077 0.03296 0.03647 0.03838 0.04108 Eigenvalues --- 0.04409 0.04457 0.04503 0.04527 0.04575 Eigenvalues --- 0.04620 0.04819 0.05272 0.05694 0.06668 Eigenvalues --- 0.07296 0.08104 0.10992 0.11659 0.12281 Eigenvalues --- 0.12399 0.13084 0.13608 0.14220 0.14330 Eigenvalues --- 0.14791 0.14911 0.17758 0.18374 0.19072 Eigenvalues --- 0.19813 0.21182 0.24286 0.25531 0.26399 Eigenvalues --- 0.27645 0.28939 0.31688 0.32996 0.33530 Eigenvalues --- 0.33985 0.34038 0.34071 0.34311 0.34414 Eigenvalues --- 0.34449 0.34625 0.34865 0.34977 0.35060 Eigenvalues --- 0.35537 0.37323 0.38974 0.45620 0.49775 Angle between quadratic step and forces= 71.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029455 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05627 0.00000 0.00000 -0.00001 -0.00001 2.05626 R2 2.05888 -0.00001 0.00000 -0.00003 -0.00003 2.05885 R3 2.05519 0.00000 0.00000 -0.00001 -0.00001 2.05517 R4 2.93600 0.00004 0.00000 0.00019 0.00019 2.93618 R5 2.90473 0.00000 0.00000 0.00002 0.00002 2.90475 R6 2.89533 0.00005 0.00000 0.00029 0.00029 2.89563 R7 2.59368 -0.00006 0.00000 -0.00027 -0.00027 2.59341 R8 2.06381 -0.00001 0.00000 -0.00002 -0.00002 2.06379 R9 2.06297 0.00000 0.00000 0.00001 0.00001 2.06298 R10 2.88637 0.00001 0.00000 0.00008 0.00008 2.88645 R11 2.06550 0.00000 0.00000 -0.00001 -0.00001 2.06549 R12 2.87010 0.00001 0.00000 0.00002 0.00002 2.87012 R13 2.68806 -0.00004 0.00000 -0.00005 -0.00005 2.68801 R14 2.06072 0.00000 0.00000 -0.00001 -0.00001 2.06071 R15 2.05745 0.00000 0.00000 -0.00001 -0.00001 2.05744 R16 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R17 2.06104 0.00000 0.00000 -0.00001 -0.00001 2.06103 R18 2.05677 -0.00001 0.00000 -0.00003 -0.00003 2.05675 R19 2.05710 -0.00001 0.00000 -0.00003 -0.00003 2.05707 R20 2.69141 -0.00001 0.00000 -0.00004 -0.00004 2.69137 R21 1.83203 0.00000 0.00000 -0.00001 -0.00001 1.83202 A1 1.90553 0.00000 0.00000 0.00003 0.00003 1.90556 A2 1.90966 -0.00001 0.00000 -0.00003 -0.00003 1.90962 A3 1.93131 0.00001 0.00000 0.00001 0.00001 1.93132 A4 1.90809 0.00000 0.00000 0.00004 0.00004 1.90813 A5 1.88363 0.00000 0.00000 -0.00005 -0.00005 1.88358 A6 1.92525 0.00001 0.00000 0.00001 0.00001 1.92525 A7 1.89901 0.00001 0.00000 0.00005 0.00005 1.89906 A8 1.91084 -0.00001 0.00000 -0.00016 -0.00016 1.91068 A9 1.79609 0.00001 0.00000 0.00017 0.00017 1.79626 A10 1.97552 0.00000 0.00000 -0.00006 -0.00006 1.97546 A11 1.95400 -0.00001 0.00000 0.00011 0.00011 1.95411 A12 1.91945 0.00000 0.00000 -0.00008 -0.00008 1.91936 A13 1.90731 0.00001 0.00000 0.00005 0.00005 1.90735 A14 1.89074 0.00000 0.00000 -0.00003 -0.00003 1.89072 A15 2.00246 -0.00001 0.00000 -0.00001 -0.00001 2.00245 A16 1.86761 0.00000 0.00000 0.00004 0.00004 1.86765 A17 1.88681 0.00000 0.00000 -0.00001 -0.00001 1.88680 A18 1.90444 0.00000 0.00000 -0.00004 -0.00004 1.90439 A19 1.91166 0.00001 0.00000 0.00004 0.00004 1.91171 A20 1.95532 0.00002 0.00000 0.00006 0.00006 1.95538 A21 1.95969 -0.00004 0.00000 -0.00016 -0.00016 1.95953 A22 1.90722 -0.00001 0.00000 0.00005 0.00005 1.90727 A23 1.76428 0.00000 0.00000 0.00000 0.00000 1.76428 A24 1.95558 0.00002 0.00000 0.00001 0.00001 1.95559 A25 1.92453 0.00000 0.00000 -0.00003 -0.00003 1.92450 A26 1.92711 0.00000 0.00000 0.00002 0.00002 1.92713 A27 1.92414 0.00001 0.00000 0.00006 0.00006 1.92420 A28 1.89517 0.00000 0.00000 -0.00001 -0.00001 1.89516 A29 1.89626 0.00000 0.00000 -0.00002 -0.00002 1.89625 A30 1.89592 -0.00001 0.00000 -0.00002 -0.00002 1.89590 A31 1.92570 -0.00001 0.00000 -0.00007 -0.00007 1.92563 A32 1.92452 0.00000 0.00000 -0.00005 -0.00005 1.92447 A33 1.92133 0.00000 0.00000 -0.00006 -0.00006 1.92127 A34 1.89970 0.00000 0.00000 0.00007 0.00007 1.89977 A35 1.90236 0.00000 0.00000 0.00006 0.00006 1.90242 A36 1.88961 0.00000 0.00000 0.00005 0.00005 1.88967 A37 1.90832 -0.00008 0.00000 -0.00018 -0.00018 1.90813 A38 1.74811 0.00003 0.00000 0.00013 0.00013 1.74823 D1 0.97971 0.00000 0.00000 -0.00030 -0.00030 0.97941 D2 -3.13623 0.00000 0.00000 -0.00045 -0.00045 -3.13668 D3 -1.09547 0.00000 0.00000 -0.00053 -0.00053 -1.09600 D4 -1.10425 0.00000 0.00000 -0.00032 -0.00032 -1.10457 D5 1.06299 0.00000 0.00000 -0.00046 -0.00046 1.06253 D6 3.10376 0.00000 0.00000 -0.00054 -0.00054 3.10321 D7 3.09538 0.00000 0.00000 -0.00033 -0.00033 3.09505 D8 -1.02056 0.00000 0.00000 -0.00048 -0.00048 -1.02104 D9 1.02021 0.00000 0.00000 -0.00056 -0.00056 1.01965 D10 1.02609 0.00000 0.00000 -0.00052 -0.00052 1.02557 D11 -1.00289 -0.00001 0.00000 -0.00058 -0.00058 -1.00347 D12 -3.13519 0.00000 0.00000 -0.00050 -0.00050 -3.13569 D13 -1.10234 0.00000 0.00000 -0.00031 -0.00031 -1.10264 D14 -3.13132 0.00000 0.00000 -0.00036 -0.00036 -3.13168 D15 1.01957 0.00000 0.00000 -0.00028 -0.00028 1.01929 D16 2.99939 0.00001 0.00000 -0.00023 -0.00023 2.99916 D17 0.97041 0.00000 0.00000 -0.00029 -0.00029 0.97012 D18 -1.16189 0.00001 0.00000 -0.00021 -0.00021 -1.16210 D19 -1.18837 0.00000 0.00000 -0.00019 -0.00019 -1.18857 D20 2.99574 0.00000 0.00000 -0.00021 -0.00021 2.99553 D21 0.91197 0.00000 0.00000 -0.00021 -0.00021 0.91176 D22 0.93342 0.00001 0.00000 -0.00029 -0.00029 0.93313 D23 -1.16565 0.00000 0.00000 -0.00031 -0.00031 -1.16596 D24 3.03376 0.00000 0.00000 -0.00030 -0.00030 3.03346 D25 3.13343 0.00000 0.00000 -0.00026 -0.00026 3.13316 D26 1.03435 -0.00001 0.00000 -0.00028 -0.00028 1.03407 D27 -1.04942 -0.00001 0.00000 -0.00027 -0.00027 -1.04969 D28 -1.14285 0.00000 0.00000 0.00018 0.00018 -1.14267 D29 3.02105 -0.00001 0.00000 0.00004 0.00004 3.02109 D30 0.80247 -0.00001 0.00000 0.00011 0.00011 0.80258 D31 0.99020 0.00001 0.00000 0.00023 0.00023 0.99043 D32 -1.12908 0.00000 0.00000 0.00009 0.00009 -1.12899 D33 2.93552 -0.00001 0.00000 0.00016 0.00016 2.93569 D34 3.01548 0.00001 0.00000 0.00025 0.00025 3.01573 D35 0.89620 0.00000 0.00000 0.00011 0.00011 0.89631 D36 -1.32239 0.00000 0.00000 0.00018 0.00018 -1.32220 D37 1.02003 0.00001 0.00000 0.00004 0.00004 1.02007 D38 -1.07432 0.00002 0.00000 0.00006 0.00006 -1.07426 D39 3.11383 0.00001 0.00000 0.00004 0.00004 3.11387 D40 -1.10181 0.00000 0.00000 -0.00009 -0.00009 -1.10190 D41 3.08702 0.00000 0.00000 -0.00007 -0.00007 3.08696 D42 0.99200 0.00000 0.00000 -0.00009 -0.00009 0.99190 D43 -3.04237 -0.00001 0.00000 -0.00012 -0.00012 -3.04249 D44 1.14647 -0.00001 0.00000 -0.00010 -0.00010 1.14637 D45 -0.94856 -0.00001 0.00000 -0.00013 -0.00013 -0.94869 D46 1.08584 -0.00001 0.00000 -0.00036 -0.00036 1.08547 D47 3.12165 -0.00001 0.00000 -0.00038 -0.00038 3.12127 D48 -1.13261 -0.00002 0.00000 -0.00032 -0.00032 -1.13293 D49 -1.64314 0.00000 0.00000 -0.00017 -0.00017 -1.64330 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-5.414786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5537 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5371 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5321 -DE/DX = 0.0001 ! ! R7 R(5,19) 1.3725 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5274 -DE/DX = 0.0 ! ! R11 R(9,10) 1.093 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5188 -DE/DX = 0.0 ! ! R13 R(9,20) 1.4225 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0886 -DE/DX = 0.0 ! ! R20 R(20,21) 1.4242 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9695 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.1791 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.4153 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6559 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.3256 -DE/DX = 0.0 ! ! A5 A(3,2,5) 107.924 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3087 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.8053 -DE/DX = 0.0 ! ! A8 A(2,5,15) 109.4833 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.9084 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.1887 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.956 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.9762 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.2806 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.3316 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7325 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0063 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1061 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1161 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.5303 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.0316 -DE/DX = 0.0 ! ! A21 A(6,9,20) 112.282 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.2754 -DE/DX = 0.0 ! ! A23 A(10,9,20) 101.0858 -DE/DX = 0.0 ! ! A24 A(11,9,20) 112.0466 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2673 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.4152 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2449 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5854 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.6479 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6281 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3343 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.2666 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0839 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8449 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.9974 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2669 -DE/DX = 0.0 ! ! A37 A(9,20,21) 109.3386 -DE/DX = -0.0001 ! ! A38 A(20,21,22) 100.1591 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.1332 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.6929 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.7656 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.2691 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9048 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.8321 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.3524 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.4736 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.4536 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 58.7907 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.4615 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.633 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -63.1593 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.4116 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 58.417 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 171.8525 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.6003 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.5712 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -68.0886 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.6431 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.2518 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 53.4811 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -66.7871 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 173.8216 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.5322 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.264 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.1273 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -65.4806 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) 173.0936 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 45.9781 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 56.7343 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -64.6916 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) 168.1929 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 172.7742 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 51.3484 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -75.7671 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 58.4433 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -61.5542 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 178.4095 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -63.1291 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 176.8734 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 56.8372 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -174.3148 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 65.6877 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -54.3485 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) 62.2138 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) 178.8574 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) -64.8937 -DE/DX = 0.0 ! ! 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Job cpu time: 7 days 18 hours 37 minutes 25.6 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 1 08:33:14 2018.