Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9491244/Gau-34483.inp" -scrdir="/scratch/9491244/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 34493. 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 2-Apr-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=24-mha-16ooh-b07-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; ---- M007 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.07905 -1.31855 -0.67567 1 1.99046 -2.33001 -0.26416 1 1.90073 -1.36628 -1.75546 1 3.10065 -0.96257 -0.50944 6 1.07217 -0.37988 0.00689 6 -0.36092 -0.87621 -0.3044 1 -0.42461 -1.91454 0.05102 1 -0.48512 -0.90103 -1.39503 6 -1.55887 -0.11849 0.29724 1 -1.49539 -0.07484 1.39778 6 -2.89706 -0.84119 -0.04273 1 -2.86477 -1.84856 0.38655 1 -3.74517 -0.29751 0.38178 1 -3.0251 -0.91604 -1.12694 6 1.36622 -0.27036 1.50672 1 0.72379 0.46644 1.99401 1 1.21689 -1.24193 1.99303 1 2.40599 0.03654 1.66091 8 1.35958 0.87524 -0.667 8 0.69388 1.9788 -0.00613 1 -0.11873 2.06894 -0.54962 8 -1.72636 1.15966 -0.20096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 estimate D2E/DX2 ! ! R2 R(1,3) 1.0955 estimate D2E/DX2 ! ! R3 R(1,4) 1.0945 estimate D2E/DX2 ! ! R4 R(1,5) 1.5365 estimate D2E/DX2 ! ! R5 R(5,6) 1.5482 estimate D2E/DX2 ! ! R6 R(5,15) 1.5323 estimate D2E/DX2 ! ! R7 R(5,19) 1.4533 estimate D2E/DX2 ! ! R8 R(6,7) 1.0993 estimate D2E/DX2 ! ! R9 R(6,8) 1.098 estimate D2E/DX2 ! ! R10 R(6,9) 1.5399 estimate D2E/DX2 ! ! R11 R(9,10) 1.1032 estimate D2E/DX2 ! ! R12 R(9,11) 1.5584 estimate D2E/DX2 ! ! R13 R(9,22) 1.382 estimate D2E/DX2 ! ! R14 R(11,12) 1.0955 estimate D2E/DX2 ! ! R15 R(11,13) 1.0932 estimate D2E/DX2 ! ! R16 R(11,14) 1.0943 estimate D2E/DX2 ! ! R17 R(15,16) 1.0923 estimate D2E/DX2 ! ! R18 R(15,17) 1.0967 estimate D2E/DX2 ! ! R19 R(15,18) 1.095 estimate D2E/DX2 ! ! R20 R(19,20) 1.4484 estimate D2E/DX2 ! ! R21 R(20,21) 0.9818 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.4725 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.5846 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.1312 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4095 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.9667 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.2114 estimate D2E/DX2 ! ! A7 A(1,5,6) 108.7488 estimate D2E/DX2 ! ! A8 A(1,5,15) 110.6544 estimate D2E/DX2 ! ! A9 A(1,5,19) 101.0711 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.412 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.5115 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.7441 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.9424 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.16 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.9343 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.0522 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.0604 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.1329 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.3743 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.7691 estimate D2E/DX2 ! ! A21 A(6,9,22) 114.112 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5815 estimate D2E/DX2 ! ! A23 A(10,9,22) 109.2684 estimate D2E/DX2 ! ! A24 A(11,9,22) 104.2519 estimate D2E/DX2 ! ! A25 A(9,11,12) 108.3993 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.5381 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.3854 estimate D2E/DX2 ! ! A28 A(12,11,13) 109.1488 estimate D2E/DX2 ! ! A29 A(12,11,14) 109.1953 estimate D2E/DX2 ! ! A30 A(13,11,14) 109.1465 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.84 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.1566 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.8812 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6443 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.8546 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3695 estimate D2E/DX2 ! ! A37 A(5,19,20) 110.8276 estimate D2E/DX2 ! ! A38 A(19,20,21) 101.4082 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -62.8339 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 62.3623 estimate D2E/DX2 ! ! D3 D(2,1,5,19) 179.7147 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 57.2892 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -177.5145 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -60.1622 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 177.3863 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -57.4174 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 59.9349 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 57.3201 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -57.6749 estimate D2E/DX2 ! ! D12 D(1,5,6,9) 178.5744 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -66.245 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 178.7601 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 55.0093 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 167.9147 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 52.9198 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -70.8309 estimate D2E/DX2 ! ! D19 D(1,5,15,16) 174.4526 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -64.6171 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 54.7052 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -63.0316 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 57.8987 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.2211 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 63.2162 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -175.8535 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -56.5311 estimate D2E/DX2 ! ! D28 D(1,5,19,20) -169.2294 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 75.3564 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -51.9427 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -57.086 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -175.5226 estimate D2E/DX2 ! ! D33 D(5,6,9,22) 67.2061 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 64.1088 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -54.3278 estimate D2E/DX2 ! ! D36 D(7,6,9,22) -171.5991 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 179.15 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 60.7134 estimate D2E/DX2 ! ! D39 D(8,6,9,22) -56.5579 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 60.6965 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -179.714 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -58.859 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -60.6107 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 58.9787 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 179.8338 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -176.134 estimate D2E/DX2 ! ! D47 D(22,9,11,13) -56.5445 estimate D2E/DX2 ! ! D48 D(22,9,11,14) 64.3105 estimate D2E/DX2 ! ! D49 D(5,19,20,21) -96.3909 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 6 0 2.079054 -1.318551 -0.675667 2 1 0 1.990455 -2.330015 -0.264163 3 1 0 1.900733 -1.366282 -1.755460 4 1 0 3.100653 -0.962571 -0.509435 5 6 0 1.072174 -0.379884 0.006889 6 6 0 -0.360921 -0.876209 -0.304396 7 1 0 -0.424606 -1.914540 0.051022 8 1 0 -0.485121 -0.901031 -1.395032 9 6 0 -1.558871 -0.118494 0.297241 10 1 0 -1.495390 -0.074842 1.397779 11 6 0 -2.897064 -0.841189 -0.042730 12 1 0 -2.864773 -1.848559 0.386550 13 1 0 -3.745170 -0.297508 0.381782 14 1 0 -3.025104 -0.916044 -1.126941 15 6 0 1.366220 -0.270364 1.506722 16 1 0 0.723792 0.466440 1.994005 17 1 0 1.216892 -1.241934 1.993034 18 1 0 2.405991 0.036541 1.660912 19 8 0 1.359582 0.875242 -0.667004 20 8 0 0.693877 1.978796 -0.006130 21 1 0 -0.118730 2.068940 -0.549624 22 8 0 -1.726355 1.159656 -0.200962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095557 0.000000 3 H 1.095459 1.777863 0.000000 4 H 1.094541 1.778370 1.776336 0.000000 5 C 1.536485 2.172492 2.182972 2.172750 0.000000 6 C 2.507386 2.764804 2.731453 3.468716 1.548224 7 H 2.674246 2.470725 2.995190 3.694294 2.144170 8 H 2.695701 3.073977 2.457370 3.694028 2.159200 9 C 3.952364 4.219445 4.211819 4.803577 2.659892 10 H 4.315396 4.472021 4.810861 5.054616 2.935985 11 C 5.038872 5.114047 5.121330 6.017072 3.996263 12 H 5.084352 4.922242 5.246984 6.097054 4.219088 13 H 6.006855 6.119291 6.130767 6.935551 4.832611 14 H 5.139853 5.282001 4.986143 6.156978 4.284942 15 C 2.523817 2.787089 3.482610 2.748144 1.532304 16 H 3.485696 3.811026 4.336190 3.736141 2.187753 17 H 2.805559 2.622453 3.812389 3.144670 2.169987 18 H 2.720802 3.078826 3.727572 2.488209 2.165241 19 O 2.308775 3.291497 2.549904 2.536476 1.453298 20 O 3.638611 4.507055 3.963105 3.833735 2.388859 21 H 4.039955 4.886814 4.163295 4.422228 2.779334 22 O 4.565960 5.098674 4.685360 5.281951 3.200805 6 7 8 9 10 6 C 0.000000 7 H 1.099322 0.000000 8 H 1.097966 1.766900 0.000000 9 C 1.539865 2.138449 2.151532 0.000000 10 H 2.196954 2.518893 3.082698 1.103231 0.000000 11 C 2.549846 2.697021 2.765822 1.558406 2.151056 12 H 2.773472 2.464010 3.120030 2.169443 2.458428 13 H 3.501268 3.708145 3.761546 2.195244 2.478576 14 H 2.788555 3.024431 2.554136 2.194133 3.069504 15 C 2.574920 2.833626 3.499340 3.168922 2.870350 16 H 2.874362 3.280711 3.849288 2.903740 2.360771 17 H 2.810949 2.630271 3.806843 3.441321 3.012126 18 H 3.514449 3.796148 4.310031 4.195684 3.911831 19 O 2.481773 3.388476 2.662349 3.230271 3.649226 20 O 3.058205 4.051214 3.407710 3.092820 3.313801 21 H 2.965248 4.040105 3.109612 2.752463 3.206770 22 O 2.453539 3.347944 2.685684 1.382000 2.033053 11 12 13 14 15 11 C 0.000000 12 H 1.095499 0.000000 13 H 1.093199 1.783502 0.000000 14 H 1.094308 1.784922 1.782506 0.000000 15 C 4.571896 4.652611 5.233788 5.161086 0.000000 16 H 4.355316 4.562996 4.811912 5.070087 1.092263 17 H 4.607555 4.428180 5.301899 5.275886 1.096698 18 H 5.638723 5.740954 6.291625 6.178700 1.095029 19 O 4.631942 5.135586 5.341703 4.758752 2.457141 20 O 4.566017 5.240881 5.003716 4.844289 2.792756 21 H 4.055235 4.874830 4.429296 4.206000 3.450504 22 O 2.323570 3.269637 2.557055 2.617769 3.811189 16 17 18 19 20 16 H 0.000000 17 H 1.778114 0.000000 18 H 1.767925 1.777290 0.000000 19 O 2.766282 3.402734 2.686556 0.000000 20 O 2.507719 3.826657 3.079402 1.448361 0.000000 21 H 3.122162 4.383022 3.923179 1.903707 0.981754 22 O 3.361793 4.386793 4.669502 3.133862 2.562513 21 22 21 H 0.000000 22 O 1.879580 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 6 0 2.079054 -1.318551 -0.675667 2 1 0 1.990455 -2.330015 -0.264163 3 1 0 1.900733 -1.366282 -1.755460 4 1 0 3.100653 -0.962571 -0.509435 5 6 0 1.072174 -0.379884 0.006889 6 6 0 -0.360921 -0.876209 -0.304396 7 1 0 -0.424606 -1.914540 0.051022 8 1 0 -0.485121 -0.901031 -1.395032 9 6 0 -1.558871 -0.118494 0.297241 10 1 0 -1.495390 -0.074842 1.397779 11 6 0 -2.897064 -0.841189 -0.042730 12 1 0 -2.864773 -1.848559 0.386550 13 1 0 -3.745170 -0.297508 0.381782 14 1 0 -3.025104 -0.916044 -1.126941 15 6 0 1.366220 -0.270364 1.506722 16 1 0 0.723792 0.466440 1.994005 17 1 0 1.216892 -1.241934 1.993034 18 1 0 2.405991 0.036541 1.660912 19 8 0 1.359582 0.875242 -0.667004 20 8 0 0.693877 1.978796 -0.006130 21 1 0 -0.118730 2.068940 -0.549624 22 8 0 -1.726355 1.159656 -0.200962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2658393 1.1847289 0.9638091 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 508.9904406146 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 = 508.9757985710 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-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) = -462.011522587 A.U. after 24 cycles NFock= 24 Conv=0.37D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 ********************************************************************** 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 -- -19.30759 -19.30357 -19.29782 -10.35979 -10.35782 Alpha occ. eigenvalues -- -10.30748 -10.29773 -10.28406 -10.27881 -1.21156 Alpha occ. eigenvalues -- -1.14378 -1.01186 -0.89594 -0.86263 -0.80026 Alpha occ. eigenvalues -- -0.79499 -0.70052 -0.65795 -0.60724 -0.59425 Alpha occ. eigenvalues -- -0.56925 -0.56568 -0.54775 -0.52526 -0.50573 Alpha occ. eigenvalues -- -0.50001 -0.48564 -0.47660 -0.47199 -0.46732 Alpha occ. eigenvalues -- -0.45934 -0.44455 -0.42924 -0.40415 -0.37843 Alpha occ. eigenvalues -- -0.37144 -0.35321 Alpha virt. eigenvalues -- 0.02571 0.03368 0.03578 0.04264 0.05089 Alpha virt. eigenvalues -- 0.05286 0.05833 0.06097 0.06431 0.07430 Alpha virt. eigenvalues -- 0.07672 0.07992 0.09568 0.09746 0.10693 Alpha virt. eigenvalues -- 0.10873 0.11320 0.11628 0.11763 0.11932 Alpha virt. eigenvalues -- 0.12732 0.13163 0.13729 0.13991 0.14152 Alpha virt. eigenvalues -- 0.14552 0.15047 0.15158 0.16019 0.16168 Alpha virt. eigenvalues -- 0.17021 0.17525 0.17577 0.18516 0.18781 Alpha virt. eigenvalues -- 0.19584 0.20124 0.21083 0.21165 0.21617 Alpha virt. eigenvalues -- 0.22186 0.22841 0.23041 0.23786 0.24080 Alpha virt. eigenvalues -- 0.24324 0.24606 0.24889 0.25368 0.26543 Alpha virt. eigenvalues -- 0.27133 0.27335 0.27678 0.28152 0.28656 Alpha virt. eigenvalues -- 0.29447 0.29682 0.30005 0.30139 0.30938 Alpha virt. eigenvalues -- 0.31285 0.31774 0.32516 0.32986 0.33223 Alpha virt. eigenvalues -- 0.33713 0.34432 0.35060 0.35334 0.35781 Alpha virt. eigenvalues -- 0.36462 0.37107 0.37207 0.37758 0.37831 Alpha virt. eigenvalues -- 0.38306 0.38679 0.38789 0.39373 0.39656 Alpha virt. eigenvalues -- 0.40024 0.40848 0.41409 0.41410 0.41972 Alpha virt. eigenvalues -- 0.42630 0.43223 0.43792 0.43991 0.44287 Alpha virt. eigenvalues -- 0.44477 0.45045 0.45699 0.45846 0.46643 Alpha virt. eigenvalues -- 0.46720 0.46928 0.47518 0.47995 0.48521 Alpha virt. eigenvalues -- 0.48785 0.49107 0.49616 0.50119 0.50604 Alpha virt. eigenvalues -- 0.51459 0.51741 0.52350 0.52431 0.53175 Alpha virt. eigenvalues -- 0.53553 0.53849 0.54962 0.55635 0.56231 Alpha virt. eigenvalues -- 0.56322 0.57248 0.57820 0.58602 0.58956 Alpha virt. eigenvalues -- 0.59122 0.59467 0.59971 0.60733 0.61530 Alpha virt. eigenvalues -- 0.62188 0.62492 0.63155 0.63891 0.64167 Alpha virt. eigenvalues -- 0.64994 0.65256 0.65777 0.67012 0.68033 Alpha virt. eigenvalues -- 0.68277 0.69264 0.69442 0.69850 0.71600 Alpha virt. eigenvalues -- 0.72282 0.72380 0.73440 0.74460 0.74934 Alpha virt. eigenvalues -- 0.75782 0.75996 0.76316 0.77152 0.77668 Alpha virt. eigenvalues -- 0.78238 0.79209 0.79832 0.80521 0.80866 Alpha virt. eigenvalues -- 0.81137 0.81474 0.82054 0.82602 0.83952 Alpha virt. eigenvalues -- 0.84368 0.85240 0.86006 0.86318 0.86948 Alpha virt. eigenvalues -- 0.87411 0.88350 0.88592 0.88881 0.89601 Alpha virt. eigenvalues -- 0.90340 0.91338 0.91912 0.92190 0.92820 Alpha virt. eigenvalues -- 0.93201 0.93426 0.93718 0.95129 0.95676 Alpha virt. eigenvalues -- 0.96053 0.96407 0.96583 0.97554 0.97936 Alpha virt. eigenvalues -- 0.98830 0.99163 1.00227 1.00448 1.01506 Alpha virt. eigenvalues -- 1.01991 1.02329 1.03110 1.03335 1.04871 Alpha virt. eigenvalues -- 1.05602 1.05787 1.06444 1.07279 1.08079 Alpha virt. eigenvalues -- 1.08271 1.08455 1.09253 1.09750 1.10271 Alpha virt. eigenvalues -- 1.10643 1.11494 1.12455 1.12866 1.13483 Alpha virt. eigenvalues -- 1.14322 1.14631 1.15928 1.17091 1.17365 Alpha virt. eigenvalues -- 1.17693 1.18767 1.19156 1.19676 1.20320 Alpha virt. eigenvalues -- 1.20874 1.21790 1.22545 1.22619 1.22917 Alpha virt. eigenvalues -- 1.23299 1.24168 1.25635 1.27055 1.27766 Alpha virt. eigenvalues -- 1.28577 1.28904 1.30216 1.30999 1.31242 Alpha virt. eigenvalues -- 1.31924 1.33047 1.33670 1.33911 1.34651 Alpha virt. eigenvalues -- 1.34984 1.35997 1.37198 1.38166 1.38195 Alpha virt. eigenvalues -- 1.38745 1.39889 1.40737 1.41368 1.41513 Alpha virt. eigenvalues -- 1.42403 1.43210 1.44064 1.44989 1.45248 Alpha virt. eigenvalues -- 1.46299 1.46613 1.47094 1.48045 1.49345 Alpha virt. eigenvalues -- 1.50140 1.51009 1.51972 1.52160 1.52785 Alpha virt. eigenvalues -- 1.53795 1.54997 1.55456 1.55975 1.56143 Alpha virt. eigenvalues -- 1.57059 1.57798 1.58275 1.58692 1.59767 Alpha virt. eigenvalues -- 1.60419 1.60571 1.61113 1.61736 1.62365 Alpha virt. eigenvalues -- 1.62654 1.62737 1.63041 1.64523 1.65515 Alpha virt. eigenvalues -- 1.65978 1.66870 1.67987 1.68308 1.68797 Alpha virt. eigenvalues -- 1.69464 1.69911 1.70492 1.71806 1.71945 Alpha virt. eigenvalues -- 1.72501 1.73259 1.74315 1.74830 1.76575 Alpha virt. eigenvalues -- 1.76729 1.77785 1.78078 1.79099 1.79258 Alpha virt. eigenvalues -- 1.79750 1.80172 1.80995 1.81943 1.82734 Alpha virt. eigenvalues -- 1.83977 1.84406 1.85346 1.86548 1.87530 Alpha virt. eigenvalues -- 1.87703 1.88067 1.90043 1.90904 1.91600 Alpha virt. eigenvalues -- 1.93421 1.93650 1.94917 1.95725 1.96649 Alpha virt. eigenvalues -- 1.97156 1.98165 1.98776 2.00315 2.01582 Alpha virt. eigenvalues -- 2.02224 2.03046 2.03824 2.05273 2.06455 Alpha virt. eigenvalues -- 2.07002 2.07845 2.08723 2.09385 2.10537 Alpha virt. eigenvalues -- 2.11456 2.11818 2.12352 2.14200 2.15407 Alpha virt. eigenvalues -- 2.16235 2.16531 2.17375 2.18169 2.18945 Alpha virt. eigenvalues -- 2.19570 2.20890 2.21466 2.23101 2.25164 Alpha virt. eigenvalues -- 2.25474 2.26689 2.28136 2.29998 2.31176 Alpha virt. eigenvalues -- 2.32270 2.33605 2.34878 2.35403 2.36866 Alpha virt. eigenvalues -- 2.38050 2.39263 2.40535 2.42179 2.42784 Alpha virt. eigenvalues -- 2.43150 2.44488 2.46032 2.47004 2.49554 Alpha virt. eigenvalues -- 2.50545 2.51964 2.52773 2.55874 2.56817 Alpha virt. eigenvalues -- 2.58842 2.59281 2.60412 2.62037 2.63708 Alpha virt. eigenvalues -- 2.64565 2.66779 2.68314 2.69779 2.71204 Alpha virt. eigenvalues -- 2.73251 2.75069 2.77845 2.78391 2.79144 Alpha virt. eigenvalues -- 2.83739 2.85357 2.85855 2.88212 2.89508 Alpha virt. eigenvalues -- 2.90653 2.95436 2.96821 2.97861 2.99277 Alpha virt. eigenvalues -- 3.00773 3.03130 3.03648 3.06839 3.09171 Alpha virt. eigenvalues -- 3.12078 3.13732 3.16337 3.18952 3.19930 Alpha virt. eigenvalues -- 3.22821 3.22979 3.24423 3.25375 3.26925 Alpha virt. eigenvalues -- 3.29325 3.29932 3.31486 3.33431 3.35588 Alpha virt. eigenvalues -- 3.37104 3.37856 3.39247 3.40554 3.42448 Alpha virt. eigenvalues -- 3.42981 3.43733 3.45562 3.46257 3.47852 Alpha virt. eigenvalues -- 3.49272 3.49979 3.51168 3.51820 3.52772 Alpha virt. eigenvalues -- 3.53332 3.53547 3.54474 3.55937 3.56563 Alpha virt. eigenvalues -- 3.59418 3.60316 3.60631 3.61242 3.63002 Alpha virt. eigenvalues -- 3.63602 3.64499 3.65081 3.66886 3.68419 Alpha virt. eigenvalues -- 3.69023 3.69457 3.71023 3.71094 3.72531 Alpha virt. eigenvalues -- 3.74028 3.74874 3.75601 3.77529 3.78004 Alpha virt. eigenvalues -- 3.78853 3.80520 3.81064 3.82992 3.84531 Alpha virt. eigenvalues -- 3.85213 3.86200 3.87984 3.88837 3.89855 Alpha virt. eigenvalues -- 3.90474 3.91571 3.93080 3.93587 3.94283 Alpha virt. eigenvalues -- 3.95680 3.97864 3.98303 3.99384 4.01719 Alpha virt. eigenvalues -- 4.02321 4.03115 4.04032 4.05242 4.06068 Alpha virt. eigenvalues -- 4.07602 4.09606 4.10646 4.12099 4.12905 Alpha virt. eigenvalues -- 4.13513 4.14477 4.15096 4.17841 4.18237 Alpha virt. eigenvalues -- 4.18728 4.20030 4.22720 4.23189 4.25052 Alpha virt. eigenvalues -- 4.26427 4.27198 4.28505 4.29167 4.30391 Alpha virt. eigenvalues -- 4.32055 4.34301 4.35790 4.37119 4.38573 Alpha virt. eigenvalues -- 4.40301 4.41501 4.42019 4.43673 4.46010 Alpha virt. eigenvalues -- 4.46189 4.47673 4.49774 4.51705 4.52176 Alpha virt. eigenvalues -- 4.52614 4.54926 4.56671 4.58029 4.58701 Alpha virt. eigenvalues -- 4.60088 4.60940 4.62344 4.63366 4.64735 Alpha virt. eigenvalues -- 4.66080 4.67410 4.67728 4.69247 4.72176 Alpha virt. eigenvalues -- 4.72692 4.72905 4.74217 4.76911 4.78398 Alpha virt. eigenvalues -- 4.79363 4.80362 4.82180 4.84554 4.85868 Alpha virt. eigenvalues -- 4.87356 4.88834 4.91207 4.92350 4.94096 Alpha virt. eigenvalues -- 4.95652 4.96447 4.97867 4.99821 5.01053 Alpha virt. eigenvalues -- 5.02129 5.03841 5.05398 5.06577 5.07130 Alpha virt. eigenvalues -- 5.07780 5.10275 5.11817 5.12492 5.14478 Alpha virt. eigenvalues -- 5.15336 5.16384 5.16967 5.18371 5.19004 Alpha virt. eigenvalues -- 5.21164 5.22699 5.24589 5.24966 5.25896 Alpha virt. eigenvalues -- 5.27606 5.28087 5.29631 5.30912 5.31661 Alpha virt. eigenvalues -- 5.33445 5.35521 5.36339 5.37969 5.40661 Alpha virt. eigenvalues -- 5.42491 5.45142 5.46750 5.49616 5.52447 Alpha virt. eigenvalues -- 5.53075 5.55154 5.56332 5.58297 5.60145 Alpha virt. eigenvalues -- 5.62271 5.64141 5.65388 5.68138 5.75548 Alpha virt. eigenvalues -- 5.80631 5.82246 5.83174 5.84576 5.85076 Alpha virt. eigenvalues -- 5.86387 5.88166 5.90684 5.94178 5.95381 Alpha virt. eigenvalues -- 5.98431 6.00417 6.05572 6.06919 6.08016 Alpha virt. eigenvalues -- 6.11522 6.22922 6.33495 6.36816 6.39863 Alpha virt. eigenvalues -- 6.42138 6.47305 6.50162 6.53571 6.54837 Alpha virt. eigenvalues -- 6.55449 6.57868 6.60741 6.62990 6.65385 Alpha virt. eigenvalues -- 6.67287 6.68982 6.70582 6.74012 6.74403 Alpha virt. eigenvalues -- 6.78735 6.81172 6.82286 6.84008 6.86652 Alpha virt. eigenvalues -- 6.95279 6.96954 6.97996 7.02494 7.04060 Alpha virt. eigenvalues -- 7.09115 7.09527 7.11364 7.15333 7.19694 Alpha virt. eigenvalues -- 7.24731 7.31301 7.40186 7.42920 7.47676 Alpha virt. eigenvalues -- 7.51438 7.56031 7.71148 7.77049 7.90226 Alpha virt. eigenvalues -- 8.20687 8.41427 14.73468 15.39266 15.74364 Alpha virt. eigenvalues -- 17.15234 17.40154 17.49525 17.83568 18.09107 Alpha virt. eigenvalues -- 19.38241 Beta occ. eigenvalues -- -19.30354 -19.29655 -19.28794 -10.36022 -10.35781 Beta occ. eigenvalues -- -10.30565 -10.29758 -10.28406 -10.27880 -1.20968 Beta occ. eigenvalues -- -1.09094 -1.01011 -0.89036 -0.85381 -0.79784 Beta occ. eigenvalues -- -0.79467 -0.69355 -0.65388 -0.60430 -0.58197 Beta occ. eigenvalues -- -0.56141 -0.55457 -0.54485 -0.50423 -0.49843 Beta occ. eigenvalues -- -0.49548 -0.47650 -0.47327 -0.46640 -0.46344 Beta occ. eigenvalues -- -0.45744 -0.43365 -0.42358 -0.37149 -0.36202 Beta occ. eigenvalues -- -0.35041 Beta virt. eigenvalues -- -0.07509 0.02659 0.03402 0.03600 0.04278 Beta virt. eigenvalues -- 0.05101 0.05313 0.05882 0.06119 0.06433 Beta virt. eigenvalues -- 0.07446 0.07715 0.08006 0.09594 0.09816 Beta virt. eigenvalues -- 0.10752 0.10889 0.11434 0.11653 0.11790 Beta virt. eigenvalues -- 0.11963 0.12773 0.13205 0.13759 0.14061 Beta virt. eigenvalues -- 0.14190 0.14579 0.15108 0.15197 0.16034 Beta virt. eigenvalues -- 0.16286 0.17046 0.17567 0.17666 0.18540 Beta virt. eigenvalues -- 0.18814 0.19622 0.20146 0.21145 0.21257 Beta virt. eigenvalues -- 0.21688 0.22253 0.22878 0.23090 0.23967 Beta virt. eigenvalues -- 0.24144 0.24391 0.24804 0.24926 0.25469 Beta virt. eigenvalues -- 0.26589 0.27215 0.27398 0.27759 0.28220 Beta virt. eigenvalues -- 0.28669 0.29521 0.29737 0.30046 0.30276 Beta virt. eigenvalues -- 0.30977 0.31370 0.31822 0.32559 0.33064 Beta virt. eigenvalues -- 0.33307 0.33890 0.34441 0.35145 0.35390 Beta virt. eigenvalues -- 0.35808 0.36492 0.37161 0.37354 0.37850 Beta virt. eigenvalues -- 0.37994 0.38347 0.38767 0.38838 0.39509 Beta virt. eigenvalues -- 0.39719 0.40090 0.40955 0.41441 0.41511 Beta virt. eigenvalues -- 0.41991 0.42821 0.43293 0.43839 0.44162 Beta virt. eigenvalues -- 0.44360 0.44556 0.45193 0.45737 0.45962 Beta virt. eigenvalues -- 0.46698 0.46783 0.46992 0.47588 0.48111 Beta virt. eigenvalues -- 0.48540 0.48807 0.49173 0.49658 0.50124 Beta virt. eigenvalues -- 0.50664 0.51539 0.51809 0.52384 0.52484 Beta virt. eigenvalues -- 0.53256 0.53619 0.53953 0.55016 0.55676 Beta virt. eigenvalues -- 0.56261 0.56346 0.57287 0.57905 0.58640 Beta virt. eigenvalues -- 0.59009 0.59198 0.59531 0.60262 0.60785 Beta virt. eigenvalues -- 0.61609 0.62227 0.62564 0.63223 0.63945 Beta virt. eigenvalues -- 0.64228 0.65032 0.65301 0.65829 0.67145 Beta virt. eigenvalues -- 0.68068 0.68359 0.69335 0.69547 0.70118 Beta virt. eigenvalues -- 0.71764 0.72372 0.72550 0.73520 0.74515 Beta virt. eigenvalues -- 0.74970 0.75849 0.76031 0.76376 0.77239 Beta virt. eigenvalues -- 0.77747 0.78303 0.79267 0.79891 0.80543 Beta virt. eigenvalues -- 0.80888 0.81192 0.81548 0.82117 0.82651 Beta virt. eigenvalues -- 0.84035 0.84442 0.85347 0.86074 0.86405 Beta virt. eigenvalues -- 0.87027 0.87452 0.88406 0.88649 0.88950 Beta virt. eigenvalues -- 0.89678 0.90438 0.91403 0.91936 0.92202 Beta virt. eigenvalues -- 0.92898 0.93334 0.93500 0.93740 0.95277 Beta virt. eigenvalues -- 0.95882 0.96140 0.96458 0.96632 0.97629 Beta virt. eigenvalues -- 0.98013 0.98905 0.99242 1.00285 1.00553 Beta virt. eigenvalues -- 1.01585 1.02088 1.02358 1.03184 1.03412 Beta virt. eigenvalues -- 1.04938 1.05685 1.05831 1.06479 1.07328 Beta virt. eigenvalues -- 1.08129 1.08298 1.08527 1.09302 1.09809 Beta virt. eigenvalues -- 1.10390 1.10769 1.11551 1.12523 1.12901 Beta virt. eigenvalues -- 1.13538 1.14417 1.14722 1.15949 1.17127 Beta virt. eigenvalues -- 1.17458 1.17841 1.18830 1.19292 1.19708 Beta virt. eigenvalues -- 1.20425 1.20941 1.21856 1.22630 1.22739 Beta virt. eigenvalues -- 1.23169 1.23361 1.24245 1.25672 1.27086 Beta virt. eigenvalues -- 1.27870 1.28798 1.28944 1.30253 1.31083 Beta virt. eigenvalues -- 1.31282 1.32021 1.33141 1.33736 1.33974 Beta virt. eigenvalues -- 1.34778 1.35059 1.36103 1.37349 1.38249 Beta virt. eigenvalues -- 1.38270 1.38827 1.39931 1.40805 1.41443 Beta virt. eigenvalues -- 1.41569 1.42596 1.43347 1.44113 1.45038 Beta virt. eigenvalues -- 1.45298 1.46349 1.46749 1.47264 1.48123 Beta virt. eigenvalues -- 1.49485 1.50169 1.51093 1.52105 1.52404 Beta virt. eigenvalues -- 1.52814 1.53845 1.55078 1.55507 1.56114 Beta virt. eigenvalues -- 1.56170 1.57127 1.57838 1.58331 1.58719 Beta virt. eigenvalues -- 1.59805 1.60462 1.60615 1.61197 1.61801 Beta virt. eigenvalues -- 1.62383 1.62688 1.62798 1.63100 1.64621 Beta virt. eigenvalues -- 1.65667 1.66008 1.66888 1.68095 1.68336 Beta virt. eigenvalues -- 1.68876 1.69575 1.70004 1.70574 1.71904 Beta virt. eigenvalues -- 1.72084 1.72668 1.73456 1.74406 1.74899 Beta virt. eigenvalues -- 1.76715 1.76834 1.77846 1.78199 1.79196 Beta virt. eigenvalues -- 1.79379 1.79907 1.80260 1.81120 1.82002 Beta virt. eigenvalues -- 1.82808 1.84056 1.84530 1.85498 1.86642 Beta virt. eigenvalues -- 1.87626 1.87809 1.88148 1.90142 1.90995 Beta virt. eigenvalues -- 1.91702 1.93471 1.93945 1.95001 1.95783 Beta virt. eigenvalues -- 1.96767 1.97246 1.98254 1.98826 2.00451 Beta virt. eigenvalues -- 2.01633 2.02408 2.03160 2.03961 2.05447 Beta virt. eigenvalues -- 2.06652 2.07280 2.07933 2.08954 2.09503 Beta virt. eigenvalues -- 2.10796 2.11525 2.11891 2.12580 2.14346 Beta virt. eigenvalues -- 2.15505 2.16406 2.16733 2.17550 2.18344 Beta virt. eigenvalues -- 2.19334 2.20208 2.20992 2.21640 2.23278 Beta virt. eigenvalues -- 2.25285 2.25617 2.26800 2.28219 2.30204 Beta virt. eigenvalues -- 2.31344 2.32499 2.33937 2.35040 2.35618 Beta virt. eigenvalues -- 2.36974 2.38155 2.39617 2.41026 2.42306 Beta virt. eigenvalues -- 2.42959 2.43385 2.44658 2.46586 2.47228 Beta virt. eigenvalues -- 2.49937 2.51229 2.52383 2.53141 2.56316 Beta virt. eigenvalues -- 2.57186 2.59171 2.59517 2.60890 2.62558 Beta virt. eigenvalues -- 2.64425 2.64818 2.67071 2.68742 2.70116 Beta virt. eigenvalues -- 2.71617 2.73403 2.75572 2.78120 2.78691 Beta virt. eigenvalues -- 2.79682 2.84352 2.85769 2.86288 2.88529 Beta virt. eigenvalues -- 2.90170 2.91684 2.95802 2.97129 2.98049 Beta virt. eigenvalues -- 2.99652 3.01185 3.03325 3.03872 3.06982 Beta virt. eigenvalues -- 3.09711 3.12237 3.13807 3.16641 3.19035 Beta virt. eigenvalues -- 3.20108 3.22908 3.23260 3.24563 3.25465 Beta virt. eigenvalues -- 3.27003 3.29500 3.30012 3.31603 3.33589 Beta virt. eigenvalues -- 3.35636 3.37193 3.37934 3.39388 3.40615 Beta virt. eigenvalues -- 3.42539 3.43159 3.43792 3.45616 3.46390 Beta virt. eigenvalues -- 3.47953 3.49395 3.50132 3.51267 3.51962 Beta virt. eigenvalues -- 3.52864 3.53410 3.53648 3.54540 3.56025 Beta virt. eigenvalues -- 3.56659 3.59713 3.60390 3.60726 3.61322 Beta virt. eigenvalues -- 3.63063 3.63711 3.64571 3.65151 3.66964 Beta virt. eigenvalues -- 3.68510 3.69248 3.69576 3.71072 3.71207 Beta virt. eigenvalues -- 3.72591 3.74144 3.74938 3.75690 3.77617 Beta virt. eigenvalues -- 3.78139 3.78954 3.80550 3.81174 3.83115 Beta virt. eigenvalues -- 3.84647 3.85424 3.86303 3.88096 3.88914 Beta virt. eigenvalues -- 3.89896 3.90712 3.91702 3.93198 3.93717 Beta virt. eigenvalues -- 3.94445 3.95807 3.97965 3.98376 3.99473 Beta virt. eigenvalues -- 4.01897 4.02439 4.03175 4.04117 4.05331 Beta virt. eigenvalues -- 4.06189 4.07730 4.09856 4.10721 4.12243 Beta virt. eigenvalues -- 4.13071 4.13752 4.14588 4.15193 4.17919 Beta virt. eigenvalues -- 4.18585 4.18869 4.20142 4.22857 4.23423 Beta virt. eigenvalues -- 4.25256 4.26517 4.27344 4.28694 4.29503 Beta virt. eigenvalues -- 4.30742 4.32265 4.34347 4.35938 4.37212 Beta virt. eigenvalues -- 4.38728 4.40376 4.41557 4.42432 4.43912 Beta virt. eigenvalues -- 4.46157 4.46323 4.47889 4.49875 4.51849 Beta virt. eigenvalues -- 4.52228 4.52690 4.55022 4.56827 4.58084 Beta virt. eigenvalues -- 4.58836 4.60287 4.61032 4.62421 4.63519 Beta virt. eigenvalues -- 4.64815 4.66389 4.67530 4.67909 4.69342 Beta virt. eigenvalues -- 4.72300 4.72963 4.73096 4.74340 4.77123 Beta virt. eigenvalues -- 4.78653 4.79539 4.80464 4.82310 4.84604 Beta virt. eigenvalues -- 4.85971 4.87454 4.89034 4.91514 4.92477 Beta virt. eigenvalues -- 4.94309 4.95879 4.97028 4.98060 5.00027 Beta virt. eigenvalues -- 5.01242 5.02210 5.03936 5.05603 5.06859 Beta virt. eigenvalues -- 5.07252 5.08099 5.10348 5.11938 5.13060 Beta virt. eigenvalues -- 5.14637 5.15490 5.16522 5.17084 5.18686 Beta virt. eigenvalues -- 5.19213 5.21322 5.22924 5.24718 5.25265 Beta virt. eigenvalues -- 5.26502 5.27818 5.28360 5.30097 5.31097 Beta virt. eigenvalues -- 5.31740 5.33536 5.35774 5.36475 5.38039 Beta virt. eigenvalues -- 5.40834 5.42574 5.45207 5.46816 5.49804 Beta virt. eigenvalues -- 5.52642 5.53225 5.55187 5.56402 5.58414 Beta virt. eigenvalues -- 5.60445 5.62459 5.64247 5.65457 5.68328 Beta virt. eigenvalues -- 5.75750 5.80876 5.82320 5.83341 5.84720 Beta virt. eigenvalues -- 5.85138 5.86508 5.88303 5.90841 5.94475 Beta virt. eigenvalues -- 5.95488 5.98500 6.00523 6.06165 6.06980 Beta virt. eigenvalues -- 6.09325 6.11607 6.23098 6.33716 6.37072 Beta virt. eigenvalues -- 6.41150 6.42886 6.49970 6.51463 6.54231 Beta virt. eigenvalues -- 6.55352 6.56400 6.58352 6.62805 6.63375 Beta virt. eigenvalues -- 6.66136 6.68998 6.69934 6.72638 6.74298 Beta virt. eigenvalues -- 6.75518 6.79733 6.82380 6.83206 6.85403 Beta virt. eigenvalues -- 6.90266 6.95839 6.98133 7.00282 7.03971 Beta virt. eigenvalues -- 7.06312 7.10366 7.11746 7.14366 7.16308 Beta virt. eigenvalues -- 7.22255 7.26936 7.31956 7.40662 7.44724 Beta virt. eigenvalues -- 7.49529 7.54492 7.59317 7.71957 7.77240 Beta virt. eigenvalues -- 7.90813 8.20869 8.41490 14.76473 15.39367 Beta virt. eigenvalues -- 15.74584 17.15331 17.40182 17.49664 17.83599 Beta virt. eigenvalues -- 18.09152 19.38259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.090609 0.425476 0.488672 0.417951 -0.767173 -0.069879 2 H 0.425476 0.392559 -0.009071 -0.025376 -0.043517 -0.001751 3 H 0.488672 -0.009071 0.431350 0.001445 -0.118905 -0.024602 4 H 0.417951 -0.025376 0.001445 0.434996 -0.056055 0.000533 5 C -0.767173 -0.043517 -0.118905 -0.056055 7.068044 -0.631471 6 C -0.069879 -0.001751 -0.024602 0.000533 -0.631471 6.818984 7 H -0.040248 -0.021681 -0.000409 -0.000267 0.075343 0.151297 8 H -0.103035 0.009432 -0.041761 -0.008883 -0.219509 0.476578 9 C -0.003466 0.008684 0.000328 -0.003758 -0.012245 -0.120575 10 H 0.007944 0.002918 -0.000108 -0.001177 0.036089 -0.187000 11 C -0.015220 -0.000449 -0.002437 0.000472 -0.043652 0.143042 12 H -0.002256 -0.000125 -0.000282 0.000049 -0.002041 0.025302 13 H 0.000019 0.000023 -0.000153 0.000010 -0.013821 0.010680 14 H -0.001294 -0.000159 -0.000218 0.000090 0.013406 -0.018858 15 C -0.043310 -0.009701 0.006987 -0.030632 -0.561975 -0.035783 16 H 0.038735 0.002055 0.002166 -0.002269 -0.099965 -0.054678 17 H -0.020698 -0.002481 -0.001971 0.000609 0.075419 -0.013608 18 H -0.047043 0.002249 -0.004407 -0.019067 -0.112398 0.042658 19 O 0.063468 -0.010003 0.037916 0.029507 -0.704430 0.259812 20 O 0.005037 0.001666 -0.002615 -0.005912 -0.051871 -0.019843 21 H 0.004168 0.001071 -0.001288 -0.000859 -0.022903 0.038893 22 O -0.005188 -0.000879 -0.000162 0.000906 -0.000350 0.146680 7 8 9 10 11 12 1 C -0.040248 -0.103035 -0.003466 0.007944 -0.015220 -0.002256 2 H -0.021681 0.009432 0.008684 0.002918 -0.000449 -0.000125 3 H -0.000409 -0.041761 0.000328 -0.000108 -0.002437 -0.000282 4 H -0.000267 -0.008883 -0.003758 -0.001177 0.000472 0.000049 5 C 0.075343 -0.219509 -0.012245 0.036089 -0.043652 -0.002041 6 C 0.151297 0.476578 -0.120575 -0.187000 0.143042 0.025302 7 H 0.615758 -0.105056 -0.007809 -0.006856 -0.025163 -0.006417 8 H -0.105056 0.717345 -0.083723 0.021245 -0.016639 0.002121 9 C -0.007809 -0.083723 5.835763 0.521653 -0.351356 -0.049367 10 H -0.006856 0.021245 0.521653 0.609173 -0.149598 -0.013046 11 C -0.025163 -0.016639 -0.351356 -0.149598 6.312518 0.418520 12 H -0.006417 0.002121 -0.049367 -0.013046 0.418520 0.360262 13 H -0.006184 -0.000854 -0.036280 -0.026554 0.427013 -0.010288 14 H 0.013064 -0.028019 -0.024368 -0.004251 0.393914 -0.002489 15 C 0.020421 0.037110 -0.062940 -0.026931 -0.005026 0.002837 16 H -0.004357 0.000803 -0.021010 -0.020466 0.000457 0.000735 17 H -0.009208 0.006966 -0.008196 0.000364 0.002148 0.000822 18 H 0.003955 0.006786 0.006710 0.003292 -0.000977 -0.000090 19 O -0.005906 0.016760 -0.005438 0.005892 0.002377 -0.000489 20 O -0.004481 -0.007790 0.009489 -0.011243 -0.001252 0.000533 21 H -0.004289 0.008662 -0.007737 -0.003258 -0.001365 0.000373 22 O -0.000107 -0.006806 -0.368664 -0.013778 0.038202 -0.003924 13 14 15 16 17 18 1 C 0.000019 -0.001294 -0.043310 0.038735 -0.020698 -0.047043 2 H 0.000023 -0.000159 -0.009701 0.002055 -0.002481 0.002249 3 H -0.000153 -0.000218 0.006987 0.002166 -0.001971 -0.004407 4 H 0.000010 0.000090 -0.030632 -0.002269 0.000609 -0.019067 5 C -0.013821 0.013406 -0.561975 -0.099965 0.075419 -0.112398 6 C 0.010680 -0.018858 -0.035783 -0.054678 -0.013608 0.042658 7 H -0.006184 0.013064 0.020421 -0.004357 -0.009208 0.003955 8 H -0.000854 -0.028019 0.037110 0.000803 0.006966 0.006786 9 C -0.036280 -0.024368 -0.062940 -0.021010 -0.008196 0.006710 10 H -0.026554 -0.004251 -0.026931 -0.020466 0.000364 0.003292 11 C 0.427013 0.393914 -0.005026 0.000457 0.002148 -0.000977 12 H -0.010288 -0.002489 0.002837 0.000735 0.000822 -0.000090 13 H 0.396133 -0.013437 -0.000549 -0.000202 -0.000151 -0.000060 14 H -0.013437 0.393527 -0.002727 -0.000498 -0.000380 -0.000113 15 C -0.000549 -0.002727 6.666630 0.421081 0.334981 0.501966 16 H -0.000202 -0.000498 0.421081 0.416716 -0.018500 -0.022477 17 H -0.000151 -0.000380 0.334981 -0.018500 0.386802 -0.014260 18 H -0.000060 -0.000113 0.501966 -0.022477 -0.014260 0.461816 19 O 0.001210 -0.000752 0.111036 0.011353 -0.012371 -0.003234 20 O -0.000345 -0.000080 0.005861 -0.006923 0.005185 -0.006387 21 H -0.000321 -0.001154 -0.009431 -0.001006 -0.001808 0.002779 22 O 0.001199 0.027532 0.003846 -0.002661 0.000804 -0.000628 19 20 21 22 1 C 0.063468 0.005037 0.004168 -0.005188 2 H -0.010003 0.001666 0.001071 -0.000879 3 H 0.037916 -0.002615 -0.001288 -0.000162 4 H 0.029507 -0.005912 -0.000859 0.000906 5 C -0.704430 -0.051871 -0.022903 -0.000350 6 C 0.259812 -0.019843 0.038893 0.146680 7 H -0.005906 -0.004481 -0.004289 -0.000107 8 H 0.016760 -0.007790 0.008662 -0.006806 9 C -0.005438 0.009489 -0.007737 -0.368664 10 H 0.005892 -0.011243 -0.003258 -0.013778 11 C 0.002377 -0.001252 -0.001365 0.038202 12 H -0.000489 0.000533 0.000373 -0.003924 13 H 0.001210 -0.000345 -0.000321 0.001199 14 H -0.000752 -0.000080 -0.001154 0.027532 15 C 0.111036 0.005861 -0.009431 0.003846 16 H 0.011353 -0.006923 -0.001006 -0.002661 17 H -0.012371 0.005185 -0.001808 0.000804 18 H -0.003234 -0.006387 0.002779 -0.000628 19 O 8.950151 -0.162233 0.041031 0.007978 20 O -0.162233 8.497766 0.185976 -0.020407 21 H 0.041031 0.185976 0.551243 -0.000895 22 O 0.007978 -0.020407 -0.000895 8.932627 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002824 0.001268 -0.000985 -0.001295 -0.004518 -0.001866 2 H 0.001268 0.004147 -0.001832 -0.001214 -0.004364 -0.000222 3 H -0.000985 -0.001832 0.002733 -0.000297 0.000608 0.001129 4 H -0.001295 -0.001214 -0.000297 0.001165 0.001664 0.000519 5 C -0.004518 -0.004364 0.000608 0.001664 0.036211 -0.002823 6 C -0.001866 -0.000222 0.001129 0.000519 -0.002823 0.024934 7 H -0.001079 -0.005180 0.002640 0.000763 0.018603 0.003822 8 H 0.002349 0.004125 -0.002975 -0.000570 -0.026385 -0.020773 9 C -0.001194 0.001123 0.000292 -0.000362 0.009079 -0.005475 10 H 0.000057 0.000519 -0.000248 -0.000034 -0.006161 -0.002295 11 C -0.000117 -0.000444 0.000123 0.000062 0.002960 0.009506 12 H 0.000192 0.000144 -0.000071 -0.000012 -0.000309 -0.003466 13 H -0.000070 -0.000065 0.000028 0.000006 0.000318 0.003200 14 H -0.000209 -0.000146 0.000067 0.000018 0.001369 0.007791 15 C 0.002334 0.001673 -0.001018 -0.000196 -0.011729 -0.001203 16 H 0.001005 0.000557 -0.000213 -0.000251 -0.002786 -0.003663 17 H 0.001304 0.000634 -0.000151 -0.000124 -0.002910 -0.001147 18 H -0.002222 -0.000893 0.000333 0.000440 0.004231 0.002627 19 O 0.000536 0.000321 0.000075 -0.000037 -0.005562 0.002137 20 O 0.001669 0.000101 -0.000068 -0.000012 -0.001487 -0.000430 21 H -0.000804 -0.000078 -0.000015 0.000018 -0.000638 0.001160 22 O 0.000262 0.000131 -0.000226 -0.000059 -0.007677 0.023045 7 8 9 10 11 12 1 C -0.001079 0.002349 -0.001194 0.000057 -0.000117 0.000192 2 H -0.005180 0.004125 0.001123 0.000519 -0.000444 0.000144 3 H 0.002640 -0.002975 0.000292 -0.000248 0.000123 -0.000071 4 H 0.000763 -0.000570 -0.000362 -0.000034 0.000062 -0.000012 5 C 0.018603 -0.026385 0.009079 -0.006161 0.002960 -0.000309 6 C 0.003822 -0.020773 -0.005475 -0.002295 0.009506 -0.003466 7 H 0.045283 -0.046257 -0.003862 -0.015446 0.009884 -0.002946 8 H -0.046257 0.079382 0.001782 0.013652 -0.009724 0.003741 9 C -0.003862 0.001782 0.114951 0.008525 -0.037680 0.009965 10 H -0.015446 0.013652 0.008525 0.028465 -0.005649 0.006262 11 C 0.009884 -0.009724 -0.037680 -0.005649 0.111479 -0.001215 12 H -0.002946 0.003741 0.009965 0.006262 -0.001215 0.003815 13 H 0.002358 -0.002761 -0.013238 -0.007315 0.007617 -0.002544 14 H 0.004637 -0.008314 -0.025040 -0.005454 0.012345 -0.001651 15 C -0.007253 0.008178 -0.002813 0.003143 -0.001240 0.000657 16 H -0.002644 0.001985 -0.004175 0.003256 -0.000558 0.000217 17 H -0.002405 0.001181 -0.000094 0.000989 -0.000218 0.000022 18 H 0.001472 -0.000590 0.000841 -0.000652 0.000092 -0.000051 19 O -0.003278 0.005369 -0.001280 0.000818 -0.000583 0.000094 20 O 0.000919 -0.001208 0.003791 -0.002832 0.000631 -0.000119 21 H -0.000073 0.001193 -0.002586 0.000433 -0.000026 0.000032 22 O 0.001819 -0.001005 -0.183198 -0.000163 0.015500 -0.005261 13 14 15 16 17 18 1 C -0.000070 -0.000209 0.002334 0.001005 0.001304 -0.002222 2 H -0.000065 -0.000146 0.001673 0.000557 0.000634 -0.000893 3 H 0.000028 0.000067 -0.001018 -0.000213 -0.000151 0.000333 4 H 0.000006 0.000018 -0.000196 -0.000251 -0.000124 0.000440 5 C 0.000318 0.001369 -0.011729 -0.002786 -0.002910 0.004231 6 C 0.003200 0.007791 -0.001203 -0.003663 -0.001147 0.002627 7 H 0.002358 0.004637 -0.007253 -0.002644 -0.002405 0.001472 8 H -0.002761 -0.008314 0.008178 0.001985 0.001181 -0.000590 9 C -0.013238 -0.025040 -0.002813 -0.004175 -0.000094 0.000841 10 H -0.007315 -0.005454 0.003143 0.003256 0.000989 -0.000652 11 C 0.007617 0.012345 -0.001240 -0.000558 -0.000218 0.000092 12 H -0.002544 -0.001651 0.000657 0.000217 0.000022 -0.000051 13 H 0.001262 0.003792 -0.000553 -0.000187 -0.000026 0.000007 14 H 0.003792 0.007081 -0.000712 -0.000112 -0.000035 -0.000004 15 C -0.000553 -0.000712 0.009590 0.002727 0.001455 -0.005211 16 H -0.000187 -0.000112 0.002727 0.004825 0.000938 -0.003857 17 H -0.000026 -0.000035 0.001455 0.000938 0.000730 -0.001207 18 H 0.000007 -0.000004 -0.005211 -0.003857 -0.001207 0.006194 19 O -0.000074 -0.000193 0.000296 0.000112 0.000212 0.000066 20 O 0.000206 0.000063 0.000860 -0.000442 0.000043 -0.000532 21 H -0.000053 -0.000061 0.000162 -0.000290 0.000119 0.000127 22 O 0.009411 0.011472 0.000585 0.002557 0.000389 -0.000890 19 20 21 22 1 C 0.000536 0.001669 -0.000804 0.000262 2 H 0.000321 0.000101 -0.000078 0.000131 3 H 0.000075 -0.000068 -0.000015 -0.000226 4 H -0.000037 -0.000012 0.000018 -0.000059 5 C -0.005562 -0.001487 -0.000638 -0.007677 6 C 0.002137 -0.000430 0.001160 0.023045 7 H -0.003278 0.000919 -0.000073 0.001819 8 H 0.005369 -0.001208 0.001193 -0.001005 9 C -0.001280 0.003791 -0.002586 -0.183198 10 H 0.000818 -0.002832 0.000433 -0.000163 11 C -0.000583 0.000631 -0.000026 0.015500 12 H 0.000094 -0.000119 0.000032 -0.005261 13 H -0.000074 0.000206 -0.000053 0.009411 14 H -0.000193 0.000063 -0.000061 0.011472 15 C 0.000296 0.000860 0.000162 0.000585 16 H 0.000112 -0.000442 -0.000290 0.002557 17 H 0.000212 0.000043 0.000119 0.000389 18 H 0.000066 -0.000532 0.000127 -0.000890 19 O 0.002782 -0.001999 0.000152 0.000232 20 O -0.001999 0.054946 0.002744 -0.014264 21 H 0.000152 0.002744 -0.010217 0.002367 22 O 0.000232 -0.014264 0.002367 1.054083 Mulliken charges and spin densities: 1 2 1 C -1.423270 -0.000560 2 H 0.279062 0.000304 3 H 0.239523 -0.000072 4 H 0.267687 0.000194 5 C 2.193979 -0.002304 6 C -0.936410 0.036507 7 H 0.368601 0.001777 8 H 0.318268 0.002374 9 C 0.784305 -0.130648 10 H 0.255696 0.019869 11 C -1.125528 0.112744 12 H 0.279258 0.007496 13 H 0.272915 0.001319 14 H 0.257264 0.006702 15 C -1.323751 -0.000269 16 H 0.360911 -0.001000 17 H 0.289531 -0.000299 18 H 0.198930 0.000320 19 O -0.633635 0.000197 20 O -0.410129 0.042579 21 H 0.222118 -0.006334 22 O -0.735324 0.909107 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.636997 -0.000135 5 C 2.193979 -0.002304 6 C -0.249541 0.040658 9 C 1.040001 -0.110780 11 C -0.316092 0.128261 15 C -0.474380 -0.001249 19 O -0.633635 0.000197 20 O -0.188011 0.036245 22 O -0.735324 0.909107 Electronic spatial extent (au): = 1355.7103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5386 Y= -3.4950 Z= 0.6523 Tot= 3.8740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8671 YY= -58.5064 ZZ= -55.5453 XY= -0.8190 XZ= 0.6362 YZ= -0.2531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4391 YY= -2.2001 ZZ= 0.7610 XY= -0.8190 XZ= 0.6362 YZ= -0.2531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1502 YYY= 7.8859 ZZZ= -4.0166 XYY= -4.0687 XXY= -6.9365 XXZ= 2.7103 XZZ= -2.1138 YZZ= 4.2687 YYZ= -2.1413 XYZ= 1.6437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1008.9520 YYYY= -459.7375 ZZZZ= -251.4576 XXXY= 11.1965 XXXZ= -0.7702 YYYX= -6.0177 YYYZ= -16.6598 ZZZX= -2.2138 ZZZY= 0.7066 XXYY= -267.9696 XXZZ= -216.6490 YYZZ= -118.0900 XXYZ= 3.4780 YYXZ= -0.1017 ZZXY= 0.2270 N-N= 5.089757985710D+02 E-N=-2.098116607671D+03 KE= 4.589797306628D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00004 -0.04922 -0.01756 -0.01642 2 H(1) -0.00001 -0.06006 -0.02143 -0.02004 3 H(1) 0.00000 -0.01937 -0.00691 -0.00646 4 H(1) 0.00016 0.71259 0.25427 0.23769 5 C(13) 0.00168 1.88652 0.67316 0.62927 6 C(13) 0.00415 4.66634 1.66506 1.55652 7 H(1) 0.00002 0.09196 0.03281 0.03068 8 H(1) 0.00002 0.07693 0.02745 0.02566 9 C(13) -0.02773 -31.17458 -11.12386 -10.39872 10 H(1) 0.01285 57.42307 20.48998 19.15427 11 C(13) 0.06632 74.56125 26.60531 24.87096 12 H(1) 0.00620 27.72653 9.89352 9.24857 13 H(1) -0.00128 -5.74132 -2.04864 -1.91510 14 H(1) -0.00154 -6.89747 -2.46119 -2.30075 15 C(13) 0.00032 0.35475 0.12658 0.11833 16 H(1) 0.00003 0.11223 0.04005 0.03744 17 H(1) 0.00000 -0.00435 -0.00155 -0.00145 18 H(1) 0.00005 0.21471 0.07661 0.07162 19 O(17) 0.00016 -0.09538 -0.03403 -0.03182 20 O(17) 0.00262 -1.58928 -0.56709 -0.53013 21 H(1) -0.00183 -8.17158 -2.91582 -2.72575 22 O(17) 0.03373 -20.44654 -7.29583 -6.82023 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002190 -0.000538 -0.001652 2 Atom 0.000713 0.000493 -0.001206 3 Atom 0.001050 -0.000198 -0.000852 4 Atom 0.001483 -0.000418 -0.001065 5 Atom 0.005665 -0.001076 -0.004589 6 Atom -0.000138 0.012070 -0.011932 7 Atom -0.001068 0.005476 -0.004409 8 Atom -0.001729 0.003326 -0.001598 9 Atom 0.004601 0.017547 -0.022147 10 Atom -0.011410 -0.001970 0.013380 11 Atom 0.043453 0.025141 -0.068594 12 Atom -0.005076 0.011149 -0.006073 13 Atom 0.015785 -0.004066 -0.011719 14 Atom -0.005819 0.002093 0.003725 15 Atom 0.002954 -0.001546 -0.001409 16 Atom 0.002132 -0.003186 0.001053 17 Atom 0.000821 -0.000228 -0.000594 18 Atom 0.001919 -0.001129 -0.000790 19 Atom 0.030711 -0.017270 -0.013442 20 Atom 0.157523 -0.030906 -0.126617 21 Atom 0.029266 -0.013976 -0.015290 22 Atom 1.987497 -1.204409 -0.783087 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001881 -0.000873 0.000310 2 Atom -0.001664 -0.000084 0.000079 3 Atom -0.001604 -0.001152 0.000833 4 Atom -0.001076 -0.000187 0.000153 5 Atom -0.006233 0.000729 -0.000411 6 Atom -0.018427 -0.005259 0.006308 7 Atom -0.004289 -0.000062 -0.000713 8 Atom -0.006355 -0.004653 0.006808 9 Atom 0.009166 0.029991 -0.010932 10 Atom -0.002870 0.000367 -0.015599 11 Atom 0.103759 0.016129 0.015160 12 Atom 0.002099 0.002205 -0.007762 13 Atom 0.006060 -0.008748 -0.001731 14 Atom 0.010806 0.008539 0.008138 15 Atom -0.002244 0.002736 -0.001540 16 Atom -0.001200 0.005243 -0.001778 17 Atom -0.001900 0.001845 -0.001468 18 Atom -0.000951 0.001615 -0.000557 19 Atom -0.001335 -0.005158 -0.006494 20 Atom 0.150524 -0.020405 -0.004671 21 Atom 0.021098 -0.000885 -0.011864 22 Atom 1.406391 1.889926 0.707766 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.250 -0.089 -0.083 0.2940 0.1990 0.9349 1 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 0.3778 0.8742 -0.3049 Bcc 0.0033 0.445 0.159 0.149 0.8780 -0.4428 -0.1818 Baa -0.0012 -0.645 -0.230 -0.215 0.0231 -0.0237 0.9995 2 H(1) Bbb -0.0011 -0.568 -0.203 -0.190 0.6835 0.7300 0.0015 Bcc 0.0023 1.214 0.433 0.405 0.7296 -0.6831 -0.0330 Baa -0.0014 -0.761 -0.272 -0.254 0.1526 -0.4103 0.8991 3 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 0.6259 0.7441 0.2334 Bcc 0.0027 1.448 0.517 0.483 0.7648 -0.5272 -0.3704 Baa -0.0011 -0.588 -0.210 -0.196 -0.0566 -0.3015 0.9518 4 H(1) Bbb -0.0009 -0.471 -0.168 -0.157 0.4146 0.8601 0.2971 Bcc 0.0020 1.060 0.378 0.353 0.9082 -0.4115 -0.0763 Baa -0.0048 -0.643 -0.230 -0.215 0.5143 0.8484 -0.1250 5 C(13) Bbb -0.0046 -0.622 -0.222 -0.208 0.0133 0.1378 0.9904 Bcc 0.0094 1.266 0.452 0.422 0.8575 -0.5110 0.0596 Baa -0.0141 -1.894 -0.676 -0.632 0.6100 0.2479 0.7526 6 C(13) Bbb -0.0130 -1.742 -0.622 -0.581 -0.5449 -0.5583 0.6256 Bcc 0.0271 3.636 1.297 1.213 -0.5753 0.7917 0.2055 Baa -0.0045 -2.423 -0.865 -0.808 0.2161 0.1611 0.9630 7 H(1) Bbb -0.0031 -1.648 -0.588 -0.550 0.8709 0.4141 -0.2647 Bcc 0.0076 4.071 1.453 1.358 -0.4414 0.8959 -0.0508 Baa -0.0064 -3.432 -1.225 -1.145 0.3354 -0.3822 0.8610 8 H(1) Bbb -0.0060 -3.222 -1.150 -1.075 0.8076 0.5872 -0.0539 Bcc 0.0125 6.654 2.374 2.220 -0.4850 0.7135 0.5057 Baa -0.0448 -6.016 -2.146 -2.007 -0.5355 0.2215 0.8149 9 C(13) Bbb 0.0200 2.690 0.960 0.897 -0.2135 0.8981 -0.3844 Bcc 0.0248 3.325 1.187 1.109 0.8171 0.3798 0.4337 Baa -0.0138 -7.381 -2.634 -2.462 0.6924 0.6300 0.3518 10 H(1) Bbb -0.0094 -4.990 -1.781 -1.665 0.7196 -0.5671 -0.4008 Bcc 0.0232 12.371 4.414 4.127 0.0530 -0.5306 0.8460 Baa -0.0710 -9.528 -3.400 -3.178 0.0898 -0.2490 0.9643 11 C(13) Bbb -0.0698 -9.366 -3.342 -3.124 -0.6739 0.6978 0.2429 Bcc 0.1408 18.894 6.742 6.302 0.7333 0.6717 0.1051 Baa -0.0105 -5.613 -2.003 -1.872 -0.4624 0.3383 0.8196 12 H(1) Bbb -0.0037 -1.964 -0.701 -0.655 0.8846 0.1118 0.4528 Bcc 0.0142 7.578 2.704 2.528 0.0616 0.9344 -0.3510 Baa -0.0143 -7.611 -2.716 -2.539 0.2801 -0.0035 0.9600 13 H(1) Bbb -0.0057 -3.051 -1.089 -1.018 -0.2424 0.9673 0.0743 Bcc 0.0200 10.662 3.804 3.556 0.9289 0.2535 -0.2701 Baa -0.0138 -7.380 -2.633 -2.462 0.8549 -0.4818 -0.1925 14 H(1) Bbb -0.0049 -2.589 -0.924 -0.864 -0.1772 -0.6199 0.7644 Bcc 0.0187 9.969 3.557 3.325 0.4876 0.6194 0.6153 Baa -0.0031 -0.410 -0.146 -0.137 -0.1311 0.6059 0.7847 15 C(13) Bbb -0.0023 -0.305 -0.109 -0.102 0.5416 0.7067 -0.4552 Bcc 0.0053 0.715 0.255 0.238 0.8304 -0.3653 0.4208 Baa -0.0041 -2.213 -0.790 -0.738 -0.3982 0.6671 0.6296 16 H(1) Bbb -0.0031 -1.671 -0.596 -0.557 0.5660 0.7188 -0.4037 Bcc 0.0073 3.884 1.386 1.295 0.7219 -0.1955 0.6638 Baa -0.0019 -1.029 -0.367 -0.343 -0.2804 0.4283 0.8590 17 H(1) Bbb -0.0017 -0.889 -0.317 -0.297 0.6668 0.7307 -0.1467 Bcc 0.0036 1.918 0.684 0.640 0.6905 -0.5316 0.4905 Baa -0.0016 -0.853 -0.304 -0.285 -0.2581 0.4747 0.8414 18 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 0.4143 0.8412 -0.3476 Bcc 0.0030 1.583 0.565 0.528 0.8728 -0.2589 0.4137 Baa -0.0225 1.625 0.580 0.542 0.0791 0.7868 0.6121 19 O(17) Bbb -0.0089 0.641 0.229 0.214 0.0812 -0.6171 0.7827 Bcc 0.0313 -2.266 -0.808 -0.756 0.9935 -0.0122 -0.1127 Baa -0.1299 9.397 3.353 3.134 0.2131 -0.2799 0.9361 20 O(17) Bbb -0.1121 8.113 2.895 2.706 -0.4369 0.8297 0.3475 Bcc 0.2420 -17.510 -6.248 -5.841 0.8739 0.4830 -0.0545 Baa -0.0303 -16.181 -5.774 -5.397 -0.2621 0.7650 0.5882 21 H(1) Bbb -0.0081 -4.305 -1.536 -1.436 0.3080 -0.5113 0.8023 Bcc 0.0384 20.486 7.310 6.833 0.9146 0.3915 -0.1016 Baa -1.7431 126.131 45.007 42.073 -0.5304 0.4100 0.7420 22 O(17) Bbb -1.7321 125.330 44.721 41.806 -0.0610 0.8545 -0.5158 Bcc 3.4752 -251.461 -89.728 -83.878 0.8455 0.3189 0.4283 --------------------------------------------------------------------------------- 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 6 -0.001045835 0.000177812 0.000983888 2 1 -0.000066138 0.003627289 -0.001123903 3 1 0.000054969 0.000550494 0.003829012 4 1 -0.003797684 -0.000852057 -0.000212002 5 6 0.001374898 0.005047671 -0.002958339 6 6 -0.000262865 0.000317216 0.000918407 7 1 0.000275009 0.003548901 -0.001011218 8 1 0.000545682 0.000427893 0.003359268 9 6 -0.000173602 0.002844216 -0.002717483 10 1 0.000226209 0.000125406 -0.003484679 11 6 0.001574866 0.000644349 0.000551794 12 1 0.000277552 0.003951135 -0.001645289 13 1 0.003297813 -0.001738674 -0.001327101 14 1 0.000968390 0.000329816 0.003602727 15 6 -0.000358785 -0.000482175 -0.001022131 16 1 0.001570129 -0.002221224 -0.002186685 17 1 0.000223335 0.003082678 -0.002298212 18 1 -0.003588707 -0.001045935 -0.001118117 19 8 -0.009245228 0.003879980 0.011266258 20 8 -0.001372658 -0.010859930 -0.013153090 21 1 0.010182023 -0.002205827 0.006782547 22 8 -0.000659374 -0.009149036 0.002964348 ------------------------------------------------------------------- Cartesian Forces: Max 0.013153090 RMS 0.003891840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016910436 RMS 0.003148043 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 0.00239 0.00283 0.00339 Eigenvalues --- 0.00655 0.00987 0.02906 0.04068 0.04427 Eigenvalues --- 0.04646 0.05034 0.05443 0.05467 0.05530 Eigenvalues --- 0.05541 0.05613 0.05677 0.05773 0.07338 Eigenvalues --- 0.08971 0.09282 0.12876 0.15905 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16194 Eigenvalues --- 0.16527 0.22069 0.23339 0.25000 0.26949 Eigenvalues --- 0.27803 0.28531 0.28833 0.29212 0.33327 Eigenvalues --- 0.33757 0.33908 0.34050 0.34178 0.34185 Eigenvalues --- 0.34189 0.34238 0.34293 0.34319 0.34446 Eigenvalues --- 0.34552 0.37816 0.38460 0.48738 0.51046 RFO step: Lambda=-3.71096833D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06348763 RMS(Int)= 0.00196910 Iteration 2 RMS(Cart)= 0.00205659 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00002206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07030 -0.00377 0.00000 -0.01090 -0.01090 2.05940 R2 2.07012 -0.00381 0.00000 -0.01101 -0.01101 2.05910 R3 2.06838 -0.00385 0.00000 -0.01112 -0.01112 2.05726 R4 2.90354 -0.00687 0.00000 -0.02351 -0.02351 2.88003 R5 2.92572 -0.00628 0.00000 -0.02229 -0.02229 2.90343 R6 2.89564 -0.00695 0.00000 -0.02348 -0.02348 2.87216 R7 2.74634 -0.01029 0.00000 -0.02695 -0.02695 2.71939 R8 2.07742 -0.00370 0.00000 -0.01083 -0.01083 2.06659 R9 2.07485 -0.00341 0.00000 -0.00994 -0.00994 2.06491 R10 2.90992 -0.00656 0.00000 -0.02270 -0.02270 2.88722 R11 2.08480 -0.00346 0.00000 -0.01026 -0.01026 2.07454 R12 2.94496 -0.00699 0.00000 -0.02559 -0.02559 2.91937 R13 2.61160 -0.00945 0.00000 -0.01924 -0.01924 2.59236 R14 2.07019 -0.00427 0.00000 -0.01236 -0.01236 2.05783 R15 2.06585 -0.00394 0.00000 -0.01131 -0.01131 2.05454 R16 2.06794 -0.00371 0.00000 -0.01068 -0.01068 2.05726 R17 2.06408 -0.00340 0.00000 -0.00973 -0.00973 2.05435 R18 2.07246 -0.00378 0.00000 -0.01098 -0.01098 2.06148 R19 2.06931 -0.00386 0.00000 -0.01115 -0.01115 2.05816 R20 2.73701 -0.01691 0.00000 -0.04355 -0.04355 2.69346 R21 1.85525 -0.01239 0.00000 -0.02409 -0.02409 1.83116 A1 1.89320 0.00059 0.00000 0.00332 0.00332 1.89652 A2 1.89516 0.00053 0.00000 0.00335 0.00334 1.89850 A3 1.92215 -0.00044 0.00000 -0.00279 -0.00280 1.91935 A4 1.89210 0.00070 0.00000 0.00442 0.00441 1.89652 A5 1.93673 -0.00075 0.00000 -0.00465 -0.00466 1.93207 A6 1.92355 -0.00056 0.00000 -0.00327 -0.00328 1.92028 A7 1.89803 -0.00078 0.00000 -0.00831 -0.00836 1.88966 A8 1.93128 0.00081 0.00000 -0.00084 -0.00092 1.93037 A9 1.76402 -0.00014 0.00000 0.00248 0.00252 1.76654 A10 1.97941 -0.00082 0.00000 -0.00800 -0.00806 1.97136 A11 1.94624 0.00144 0.00000 0.01529 0.01532 1.96157 A12 1.93285 -0.00041 0.00000 0.00037 0.00039 1.93324 A13 1.86650 -0.00080 0.00000 -0.01124 -0.01124 1.85525 A14 1.88775 -0.00004 0.00000 0.00648 0.00642 1.89417 A15 2.07580 0.00111 0.00000 0.00487 0.00481 2.08061 A16 1.86841 0.00031 0.00000 0.00185 0.00190 1.87031 A17 1.86856 -0.00043 0.00000 -0.00808 -0.00809 1.86047 A18 1.88728 -0.00020 0.00000 0.00558 0.00551 1.89278 A19 1.94385 -0.00005 0.00000 0.00087 0.00085 1.94470 A20 1.93329 -0.00139 0.00000 -0.00846 -0.00846 1.92483 A21 1.99163 0.00164 0.00000 0.00885 0.00878 2.00042 A22 1.86020 0.00078 0.00000 0.00212 0.00213 1.86232 A23 1.90709 -0.00013 0.00000 0.00440 0.00437 1.91146 A24 1.81954 -0.00095 0.00000 -0.00871 -0.00868 1.81086 A25 1.89192 -0.00040 0.00000 -0.00277 -0.00277 1.88915 A26 1.92925 -0.00030 0.00000 -0.00134 -0.00134 1.92792 A27 1.92659 -0.00060 0.00000 -0.00384 -0.00384 1.92274 A28 1.90501 0.00040 0.00000 0.00289 0.00289 1.90790 A29 1.90582 0.00037 0.00000 0.00121 0.00120 1.90702 A30 1.90497 0.00054 0.00000 0.00389 0.00389 1.90886 A31 1.95198 -0.00086 0.00000 -0.00561 -0.00562 1.94635 A32 1.92260 -0.00076 0.00000 -0.00485 -0.00486 1.91773 A33 1.91779 -0.00046 0.00000 -0.00225 -0.00225 1.91553 A34 1.89620 0.00074 0.00000 0.00351 0.00349 1.89969 A35 1.88242 0.00073 0.00000 0.00487 0.00486 1.88728 A36 1.89141 0.00069 0.00000 0.00492 0.00492 1.89632 A37 1.93431 -0.00176 0.00000 -0.00695 -0.00695 1.92736 A38 1.76991 -0.00154 0.00000 -0.00943 -0.00943 1.76048 D1 -1.09666 0.00079 0.00000 0.01194 0.01193 -1.08473 D2 1.08843 -0.00025 0.00000 -0.00460 -0.00460 1.08382 D3 3.13661 -0.00046 0.00000 -0.00322 -0.00322 3.13339 D4 0.99989 0.00075 0.00000 0.01126 0.01125 1.01114 D5 -3.09821 -0.00029 0.00000 -0.00528 -0.00528 -3.10349 D6 -1.05003 -0.00050 0.00000 -0.00390 -0.00390 -1.05392 D7 3.09597 0.00077 0.00000 0.01163 0.01163 3.10760 D8 -1.00212 -0.00027 0.00000 -0.00491 -0.00491 -1.00703 D9 1.04606 -0.00048 0.00000 -0.00353 -0.00353 1.04254 D10 1.00042 -0.00006 0.00000 -0.01944 -0.01942 0.98101 D11 -1.00662 0.00001 0.00000 -0.01910 -0.01904 -1.02566 D12 3.11671 -0.00053 0.00000 -0.03621 -0.03618 3.08053 D13 -1.15619 0.00005 0.00000 -0.00661 -0.00665 -1.16284 D14 3.11995 0.00012 0.00000 -0.00626 -0.00627 3.11368 D15 0.96009 -0.00042 0.00000 -0.02338 -0.02341 0.93668 D16 2.93067 0.00008 0.00000 -0.01324 -0.01325 2.91741 D17 0.92362 0.00015 0.00000 -0.01289 -0.01288 0.91074 D18 -1.23623 -0.00039 0.00000 -0.03001 -0.03002 -1.26625 D19 3.04477 0.00043 0.00000 0.00861 0.00861 3.05338 D20 -1.12778 0.00027 0.00000 0.00597 0.00598 -1.12180 D21 0.95479 0.00037 0.00000 0.00762 0.00762 0.96241 D22 -1.10011 -0.00058 0.00000 -0.00868 -0.00868 -1.10879 D23 1.01052 -0.00073 0.00000 -0.01132 -0.01131 0.99921 D24 3.09309 -0.00063 0.00000 -0.00967 -0.00966 3.08343 D25 1.10333 0.00038 0.00000 0.00588 0.00587 1.10920 D26 -3.06922 0.00022 0.00000 0.00324 0.00324 -3.06598 D27 -0.98665 0.00032 0.00000 0.00489 0.00489 -0.98177 D28 -2.95361 0.00066 0.00000 0.07433 0.07437 -2.87924 D29 1.31522 0.00105 0.00000 0.07639 0.07639 1.39161 D30 -0.90657 0.00135 0.00000 0.07484 0.07480 -0.83177 D31 -0.99634 0.00049 0.00000 0.07365 0.07364 -0.92269 D32 -3.06345 0.00045 0.00000 0.07593 0.07593 -2.98752 D33 1.17297 0.00156 0.00000 0.08716 0.08719 1.26016 D34 1.11891 -0.00017 0.00000 0.05528 0.05527 1.17418 D35 -0.94820 -0.00021 0.00000 0.05756 0.05755 -0.89064 D36 -2.99497 0.00090 0.00000 0.06879 0.06882 -2.92615 D37 3.12676 -0.00013 0.00000 0.05609 0.05607 -3.10036 D38 1.05965 -0.00017 0.00000 0.05838 0.05835 1.11800 D39 -0.98712 0.00094 0.00000 0.06960 0.06962 -0.91751 D40 1.05935 -0.00040 0.00000 -0.00283 -0.00285 1.05651 D41 -3.13660 -0.00034 0.00000 -0.00180 -0.00183 -3.13843 D42 -1.02728 -0.00025 0.00000 -0.00033 -0.00035 -1.02764 D43 -1.05786 -0.00003 0.00000 -0.00032 -0.00032 -1.05817 D44 1.02937 0.00003 0.00000 0.00071 0.00071 1.03008 D45 3.13869 0.00012 0.00000 0.00218 0.00218 3.14087 D46 -3.07412 0.00021 0.00000 -0.00224 -0.00221 -3.07633 D47 -0.98689 0.00027 0.00000 -0.00121 -0.00119 -0.98808 D48 1.12243 0.00036 0.00000 0.00026 0.00028 1.12271 D49 -1.68234 0.00123 0.00000 0.12011 0.12011 -1.56223 Item Value Threshold Converged? Maximum Force 0.016910 0.000450 NO RMS Force 0.003148 0.000300 NO Maximum Displacement 0.274608 0.001800 NO RMS Displacement 0.063984 0.001200 NO Predicted change in Energy=-2.016456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048300 -1.319090 -0.667758 2 1 0 1.926427 -2.319971 -0.254208 3 1 0 1.885651 -1.364420 -1.744226 4 1 0 3.068031 -0.985495 -0.483263 5 6 0 1.059542 -0.361554 -0.013394 6 6 0 -0.363199 -0.841345 -0.339313 7 1 0 -0.426265 -1.875289 0.011297 8 1 0 -0.482664 -0.861302 -1.425284 9 6 0 -1.556064 -0.102136 0.264815 10 1 0 -1.464461 -0.016903 1.355462 11 6 0 -2.862961 -0.878127 -0.011709 12 1 0 -2.779375 -1.861491 0.448554 13 1 0 -3.714240 -0.352885 0.414294 14 1 0 -3.010424 -0.994801 -1.084003 15 6 0 1.322864 -0.258987 1.479984 16 1 0 0.684104 0.486312 1.947245 17 1 0 1.143845 -1.224393 1.955358 18 1 0 2.359540 0.027137 1.652143 19 8 0 1.386482 0.873763 -0.675160 20 8 0 0.820413 1.978437 0.025401 21 1 0 -0.045712 2.042857 -0.404308 22 8 0 -1.792514 1.137280 -0.273537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089789 0.000000 3 H 1.089630 1.770564 0.000000 4 H 1.088657 1.771032 1.769642 0.000000 5 C 1.524044 2.155198 2.164250 2.155019 0.000000 6 C 2.480211 2.726896 2.702724 3.437272 1.536429 7 H 2.625633 2.409023 2.947508 3.639564 2.121232 8 H 2.681268 3.050058 2.442083 3.675631 2.149787 9 C 3.916901 4.161240 4.180312 4.766781 2.643122 10 H 4.257770 4.403780 4.758899 4.986238 2.891910 11 C 4.974469 5.007590 5.078132 5.950677 3.956373 12 H 4.984657 4.780026 5.178594 5.985633 4.147347 13 H 5.942328 6.011110 6.086148 6.870590 4.792910 14 H 5.086170 5.178526 4.954197 6.108076 4.255800 15 C 2.502573 2.760320 3.454597 2.725392 1.519880 16 H 3.458142 3.776902 4.300684 3.709002 2.168856 17 H 2.776282 2.587452 3.775819 3.115515 2.151181 18 H 2.700211 3.054616 3.700854 2.467254 2.148275 19 O 2.290559 3.266294 2.530125 2.514213 1.439038 20 O 3.586344 4.447220 3.929504 3.754387 2.352498 21 H 3.969507 4.790212 4.139454 4.344255 2.674994 22 O 4.576136 5.077744 4.685118 5.308018 3.232399 6 7 8 9 10 6 C 0.000000 7 H 1.093592 0.000000 8 H 1.092705 1.759293 0.000000 9 C 1.527851 2.117732 2.141251 0.000000 10 H 2.182830 2.517584 3.067488 1.097801 0.000000 11 C 2.521407 2.632935 2.768446 1.544865 2.136976 12 H 2.738492 2.393431 3.128342 2.150716 2.440079 13 H 3.469293 3.645668 3.753081 2.177830 2.461745 14 H 2.754254 2.941567 2.554186 2.175161 3.049143 15 C 2.547899 2.798022 3.473226 3.128812 2.800587 16 H 2.843917 3.249303 3.814625 2.862725 2.284680 17 H 2.771899 2.582303 3.769099 3.377411 2.936183 18 H 3.483312 3.751308 4.282290 4.156121 3.835745 19 O 2.473008 3.363712 2.658353 3.239523 3.611729 20 O 3.079793 4.050384 3.444796 3.167609 3.312264 21 H 2.902351 3.958461 3.109254 2.707376 3.058145 22 O 2.441767 3.320141 2.652651 1.371817 2.023214 11 12 13 14 15 11 C 0.000000 12 H 1.088959 0.000000 13 H 1.087213 1.775116 0.000000 14 H 1.088657 1.775743 1.775473 0.000000 15 C 4.486604 4.523298 5.149459 5.088500 0.000000 16 H 4.275613 4.444540 4.732824 5.003169 1.087114 17 H 4.477025 4.250648 5.170629 5.152512 1.090888 18 H 5.555396 5.605710 6.210273 6.112885 1.089129 19 O 4.644034 5.108689 5.358073 4.794942 2.435532 20 O 4.661393 5.280396 5.113647 4.974560 2.715573 21 H 4.077153 4.841923 4.457330 4.298706 3.274453 22 O 2.297015 3.238508 2.527199 2.585717 3.837965 16 17 18 19 20 16 H 0.000000 17 H 1.771423 0.000000 18 H 1.762104 1.770926 0.000000 19 O 2.742346 3.373537 2.660819 0.000000 20 O 2.436904 3.753327 2.970315 1.425316 0.000000 21 H 2.912948 4.202142 3.751981 1.868509 0.969006 22 O 3.389583 4.378091 4.709588 3.215083 2.761214 21 22 21 H 0.000000 22 O 1.971925 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 6 0 2.007294 -1.378676 -0.648413 2 1 0 1.858230 -2.373259 -0.228621 3 1 0 1.843883 -1.426396 -1.724662 4 1 0 3.035607 -1.071629 -0.465469 5 6 0 1.044558 -0.390624 -0.000646 6 6 0 -0.390520 -0.833802 -0.324309 7 1 0 -0.481669 -1.863424 0.032784 8 1 0 -0.510073 -0.857387 -1.410198 9 6 0 -1.563177 -0.058788 0.274488 10 1 0 -1.469712 0.030831 1.364626 11 6 0 -2.890486 -0.800874 0.002153 12 1 0 -2.833709 -1.783209 0.468658 13 1 0 -3.727403 -0.250112 0.424366 14 1 0 -3.040648 -0.920295 -1.069464 15 6 0 1.309996 -0.285776 1.492198 16 1 0 0.691458 0.479470 1.954397 17 1 0 1.104745 -1.242960 1.973558 18 1 0 2.353969 -0.026718 1.663116 19 8 0 1.405049 0.831187 -0.670017 20 8 0 0.868811 1.955179 0.023249 21 1 0 0.004907 2.040287 -0.407332 22 8 0 -1.765806 1.183141 -0.271805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2913374 1.1858146 0.9654284 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 511.4281551272 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 = 511.4133525021 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.004123 0.001962 0.014782 Ang= 1.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.012239278 A.U. after 23 cycles NFock= 23 Conv=0.27D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 6 0.000430241 -0.001749167 0.000566040 2 1 0.000292634 -0.000170473 -0.000411549 3 1 0.000133492 -0.000059000 -0.000109639 4 1 -0.000000267 -0.000110441 -0.000139824 5 6 0.003690959 0.001024220 -0.002465209 6 6 -0.000313624 -0.000559530 0.001629670 7 1 0.000316276 -0.000223346 -0.000736561 8 1 -0.000244985 0.000380072 0.000194101 9 6 0.000389393 0.002259039 -0.005554614 10 1 -0.000762141 0.001139648 0.000471546 11 6 -0.002061556 -0.001127600 0.001389562 12 1 -0.000317644 -0.000086736 -0.000301202 13 1 -0.000149342 -0.000187861 -0.000207284 14 1 0.000106724 -0.000070949 0.000097917 15 6 -0.000425249 -0.000765325 0.001259239 16 1 0.000700287 -0.000383375 0.000439992 17 1 0.000135697 -0.000010298 -0.000061702 18 1 -0.000180808 0.000156158 0.000311668 19 8 -0.002587759 0.001224332 0.004828895 20 8 -0.003298126 -0.002788487 -0.005390972 21 1 0.000144758 0.002883775 0.000225179 22 8 0.004001040 -0.000774656 0.003964748 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554614 RMS 0.001731872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007146933 RMS 0.001744445 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= -7.17D-04 DEPred=-2.02D-03 R= 3.55D-01 Trust test= 3.55D-01 RLast= 2.95D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00280 0.00283 0.00339 Eigenvalues --- 0.00709 0.01469 0.03028 0.04227 0.04491 Eigenvalues --- 0.04645 0.05253 0.05342 0.05525 0.05566 Eigenvalues --- 0.05573 0.05646 0.05713 0.05801 0.07430 Eigenvalues --- 0.08912 0.09322 0.12916 0.15467 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16455 Eigenvalues --- 0.16918 0.19728 0.23361 0.24010 0.27081 Eigenvalues --- 0.27848 0.28477 0.29027 0.30930 0.33031 Eigenvalues --- 0.33443 0.33793 0.33950 0.34076 0.34181 Eigenvalues --- 0.34191 0.34222 0.34271 0.34310 0.34416 Eigenvalues --- 0.34549 0.36053 0.38017 0.47405 0.50602 RFO step: Lambda=-2.71098827D-03 EMin= 2.26579724D-03 Quartic linear search produced a step of -0.38141. Iteration 1 RMS(Cart)= 0.09650482 RMS(Int)= 0.00558506 Iteration 2 RMS(Cart)= 0.00629361 RMS(Int)= 0.00003139 Iteration 3 RMS(Cart)= 0.00001600 RMS(Int)= 0.00003008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00003 0.00416 -0.01341 -0.00925 2.05015 R2 2.05910 0.00009 0.00420 -0.01332 -0.00912 2.04998 R3 2.05726 -0.00006 0.00424 -0.01373 -0.00949 2.04778 R4 2.88003 0.00191 0.00897 -0.02455 -0.01558 2.86445 R5 2.90343 -0.00133 0.00850 -0.03030 -0.02180 2.88163 R6 2.87216 0.00189 0.00895 -0.02461 -0.01566 2.85650 R7 2.71939 -0.00002 0.01028 -0.03305 -0.02277 2.69661 R8 2.06659 -0.00004 0.00413 -0.01334 -0.00921 2.05738 R9 2.06491 -0.00017 0.00379 -0.01250 -0.00871 2.05620 R10 2.88722 -0.00044 0.00866 -0.02875 -0.02009 2.86713 R11 2.07454 0.00049 0.00391 -0.01162 -0.00771 2.06684 R12 2.91937 0.00261 0.00976 -0.02512 -0.01536 2.90401 R13 2.59236 -0.00295 0.00734 -0.02747 -0.02013 2.57222 R14 2.05783 -0.00007 0.00471 -0.01527 -0.01056 2.04727 R15 2.05454 -0.00005 0.00431 -0.01396 -0.00964 2.04489 R16 2.05726 -0.00010 0.00407 -0.01327 -0.00920 2.04806 R17 2.05435 -0.00049 0.00371 -0.01281 -0.00910 2.04524 R18 2.06148 -0.00004 0.00419 -0.01352 -0.00933 2.05215 R19 2.05816 -0.00008 0.00425 -0.01381 -0.00955 2.04860 R20 2.69346 -0.00121 0.01661 -0.05538 -0.03877 2.65468 R21 1.83116 -0.00004 0.00919 -0.02961 -0.02042 1.81073 A1 1.89652 -0.00037 -0.00127 0.00268 0.00141 1.89793 A2 1.89850 -0.00030 -0.00127 0.00348 0.00221 1.90071 A3 1.91935 0.00072 0.00107 -0.00020 0.00087 1.92022 A4 1.89652 -0.00018 -0.00168 0.00395 0.00226 1.89878 A5 1.93207 0.00002 0.00178 -0.00589 -0.00412 1.92796 A6 1.92028 0.00008 0.00125 -0.00373 -0.00248 1.91780 A7 1.88966 0.00241 0.00319 0.00046 0.00370 1.89336 A8 1.93037 -0.00192 0.00035 -0.00076 -0.00043 1.92994 A9 1.76654 0.00097 -0.00096 0.01219 0.01121 1.77775 A10 1.97136 -0.00012 0.00307 -0.01324 -0.01015 1.96121 A11 1.96157 -0.00379 -0.00584 -0.00677 -0.01262 1.94895 A12 1.93324 0.00253 -0.00015 0.01067 0.01042 1.94365 A13 1.85525 0.00288 0.00429 0.00451 0.00886 1.86411 A14 1.89417 0.00139 -0.00245 0.00052 -0.00200 1.89216 A15 2.08061 -0.00715 -0.00184 -0.01638 -0.01822 2.06238 A16 1.87031 -0.00108 -0.00072 0.00502 0.00426 1.87457 A17 1.86047 0.00227 0.00308 0.00548 0.00862 1.86909 A18 1.89278 0.00211 -0.00210 0.00297 0.00077 1.89355 A19 1.94470 0.00020 -0.00032 -0.00113 -0.00145 1.94325 A20 1.92483 0.00191 0.00323 0.00202 0.00521 1.93004 A21 2.00042 -0.00205 -0.00335 0.00600 0.00260 2.00302 A22 1.86232 -0.00106 -0.00081 0.00167 0.00087 1.86319 A23 1.91146 -0.00110 -0.00167 -0.01350 -0.01515 1.89631 A24 1.81086 0.00230 0.00331 0.00514 0.00840 1.81927 A25 1.88915 0.00056 0.00106 -0.00097 0.00009 1.88924 A26 1.92792 0.00040 0.00051 0.00022 0.00073 1.92865 A27 1.92274 -0.00027 0.00147 -0.00624 -0.00478 1.91797 A28 1.90790 -0.00029 -0.00110 0.00332 0.00221 1.91011 A29 1.90702 -0.00027 -0.00046 -0.00019 -0.00066 1.90637 A30 1.90886 -0.00012 -0.00148 0.00387 0.00238 1.91124 A31 1.94635 0.00106 0.00214 -0.00228 -0.00014 1.94622 A32 1.91773 -0.00028 0.00186 -0.00706 -0.00521 1.91252 A33 1.91553 0.00027 0.00086 -0.00201 -0.00115 1.91438 A34 1.89969 -0.00030 -0.00133 0.00366 0.00233 1.90202 A35 1.88728 -0.00066 -0.00185 0.00336 0.00151 1.88879 A36 1.89632 -0.00012 -0.00188 0.00474 0.00286 1.89919 A37 1.92736 0.00684 0.00265 0.00892 0.01157 1.93893 A38 1.76048 0.00428 0.00360 0.00545 0.00904 1.76952 D1 -1.08473 -0.00096 -0.00455 0.00989 0.00536 -1.07937 D2 1.08382 -0.00073 0.00176 -0.00688 -0.00512 1.07870 D3 3.13339 0.00188 0.00123 0.01147 0.01267 -3.13712 D4 1.01114 -0.00094 -0.00429 0.00933 0.00505 1.01619 D5 -3.10349 -0.00071 0.00201 -0.00745 -0.00543 -3.10893 D6 -1.05392 0.00190 0.00149 0.01090 0.01236 -1.04156 D7 3.10760 -0.00109 -0.00443 0.00806 0.00365 3.11125 D8 -1.00703 -0.00086 0.00187 -0.00872 -0.00684 -1.01387 D9 1.04254 0.00175 0.00134 0.00963 0.01096 1.05349 D10 0.98101 -0.00065 0.00741 -0.05231 -0.04490 0.93611 D11 -1.02566 -0.00152 0.00726 -0.06065 -0.05338 -1.07904 D12 3.08053 -0.00004 0.01380 -0.05225 -0.03849 3.04204 D13 -1.16284 0.00015 0.00254 -0.04286 -0.04025 -1.20309 D14 3.11368 -0.00071 0.00239 -0.05120 -0.04873 3.06494 D15 0.93668 0.00076 0.00893 -0.04280 -0.03384 0.90284 D16 2.91741 -0.00006 0.00505 -0.04092 -0.03590 2.88151 D17 0.91074 -0.00093 0.00491 -0.04926 -0.04439 0.86636 D18 -1.26625 0.00055 0.01145 -0.04086 -0.02949 -1.29575 D19 3.05338 -0.00004 -0.00328 0.01581 0.01253 3.06591 D20 -1.12180 0.00009 -0.00228 0.01415 0.01187 -1.10993 D21 0.96241 -0.00006 -0.00291 0.01439 0.01148 0.97389 D22 -1.10879 0.00160 0.00331 0.00658 0.00992 -1.09887 D23 0.99921 0.00173 0.00431 0.00492 0.00927 1.00848 D24 3.08343 0.00157 0.00369 0.00516 0.00888 3.09231 D25 1.10920 -0.00154 -0.00224 -0.00434 -0.00662 1.10259 D26 -3.06598 -0.00141 -0.00124 -0.00600 -0.00727 -3.07325 D27 -0.98177 -0.00156 -0.00186 -0.00576 -0.00766 -0.98943 D28 -2.87924 -0.00282 -0.02836 -0.10965 -0.13811 -3.01735 D29 1.39161 -0.00457 -0.02914 -0.11409 -0.14322 1.24839 D30 -0.83177 -0.00345 -0.02853 -0.09960 -0.12804 -0.95981 D31 -0.92269 -0.00073 -0.02809 -0.05379 -0.08186 -1.00456 D32 -2.98752 -0.00076 -0.02896 -0.05646 -0.08539 -3.07291 D33 1.26016 -0.00370 -0.03326 -0.06829 -0.10154 1.15862 D34 1.17418 0.00016 -0.02108 -0.05428 -0.07538 1.09880 D35 -0.89064 0.00013 -0.02195 -0.05695 -0.07891 -0.96955 D36 -2.92615 -0.00281 -0.02625 -0.06878 -0.09505 -3.02120 D37 -3.10036 0.00108 -0.02139 -0.04423 -0.06561 3.11721 D38 1.11800 0.00105 -0.02226 -0.04690 -0.06914 1.04886 D39 -0.91751 -0.00189 -0.02655 -0.05872 -0.08529 -1.00279 D40 1.05651 0.00013 0.00109 -0.00516 -0.00408 1.05243 D41 -3.13843 0.00035 0.00070 -0.00158 -0.00089 -3.13931 D42 -1.02764 0.00028 0.00013 -0.00068 -0.00056 -1.02819 D43 -1.05817 -0.00055 0.00012 -0.00598 -0.00586 -1.06404 D44 1.03008 -0.00033 -0.00027 -0.00240 -0.00267 1.02741 D45 3.14087 -0.00041 -0.00083 -0.00150 -0.00234 3.13853 D46 -3.07633 0.00009 0.00084 0.00617 0.00703 -3.06930 D47 -0.98808 0.00031 0.00045 0.00976 0.01022 -0.97785 D48 1.12271 0.00023 -0.00011 0.01065 0.01055 1.13327 D49 -1.56223 -0.00307 -0.04581 -0.09923 -0.14504 -1.70727 Item Value Threshold Converged? Maximum Force 0.007147 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.533221 0.001800 NO RMS Displacement 0.095728 0.001200 NO Predicted change in Energy=-1.883437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054002 -1.312535 -0.645847 2 1 0 1.939472 -2.309326 -0.233195 3 1 0 1.892070 -1.358190 -1.717525 4 1 0 3.064987 -0.969619 -0.459866 5 6 0 1.061644 -0.366243 0.000224 6 6 0 -0.348010 -0.853478 -0.317228 7 1 0 -0.397866 -1.896072 -0.007685 8 1 0 -0.485830 -0.827368 -1.396245 9 6 0 -1.516666 -0.138435 0.334623 10 1 0 -1.437361 -0.158582 1.425280 11 6 0 -2.841498 -0.828609 -0.025994 12 1 0 -2.800891 -1.849730 0.333668 13 1 0 -3.674260 -0.316282 0.437679 14 1 0 -2.973566 -0.834089 -1.101691 15 6 0 1.314262 -0.265491 1.487151 16 1 0 0.663105 0.463521 1.951803 17 1 0 1.148513 -1.233373 1.950848 18 1 0 2.340630 0.035576 1.663626 19 8 0 1.355552 0.863417 -0.661473 20 8 0 0.642413 1.929200 -0.087891 21 1 0 -0.102218 2.002440 -0.686477 22 8 0 -1.691166 1.150866 -0.065394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084893 0.000000 3 H 1.084805 1.763560 0.000000 4 H 1.083637 1.764364 1.763073 0.000000 5 C 1.515800 2.144910 2.150402 2.142226 0.000000 6 C 2.467466 2.712772 2.689522 3.417951 1.524893 7 H 2.599890 2.384279 2.908037 3.613051 2.114382 8 H 2.692439 3.070989 2.457519 3.674961 2.134815 9 C 3.884521 4.120688 4.161562 4.723730 2.609866 10 H 4.220283 4.333502 4.733011 4.947999 2.884256 11 C 4.958258 5.009304 5.054542 5.924077 3.930519 12 H 4.981768 4.796207 5.145181 5.984381 4.151034 13 H 5.914350 5.994688 6.059250 6.830072 4.756327 14 H 5.070814 5.202745 4.932378 6.074079 4.209040 15 C 2.488613 2.743672 3.434793 2.711404 1.511594 16 H 3.440458 3.753933 4.277027 3.693112 2.157777 17 H 2.751182 2.559948 3.745053 3.090952 2.136444 18 H 2.689465 3.042601 3.684558 2.458522 2.136391 19 O 2.285354 3.254333 2.517665 2.514525 1.426986 20 O 3.579489 4.434927 3.876117 3.796101 2.335075 21 H 3.954743 4.792211 4.041544 4.349215 2.727048 22 O 4.520128 5.018229 4.675947 5.222362 3.143865 6 7 8 9 10 6 C 0.000000 7 H 1.088717 0.000000 8 H 1.088096 1.754412 0.000000 9 C 1.517218 2.111439 2.129121 0.000000 10 H 2.169308 2.480486 3.051834 1.093722 0.000000 11 C 2.510560 2.666673 2.725208 1.536738 2.127613 12 H 2.726317 2.427590 3.065506 2.139571 2.431216 13 H 3.452883 3.664538 3.713566 2.167363 2.450295 14 H 2.740311 2.993140 2.505123 2.160901 3.033451 15 C 2.522828 2.797269 3.445288 3.059186 2.754394 16 H 2.811644 3.245449 3.767741 2.780113 2.253042 17 H 2.743733 2.581921 3.746858 3.303672 2.849235 18 H 3.455862 3.744851 4.253981 4.083535 3.790477 19 O 2.443022 3.334171 2.605634 3.200867 3.633095 20 O 2.962571 3.965012 3.253212 3.019148 3.312699 21 H 2.890160 3.968194 2.942574 2.761640 3.303353 22 O 2.425878 3.310557 2.671593 1.361162 2.000296 11 12 13 14 15 11 C 0.000000 12 H 1.083371 0.000000 13 H 1.082111 1.767782 0.000000 14 H 1.083788 1.766805 1.768829 0.000000 15 C 4.458369 4.557940 5.097973 5.040921 0.000000 16 H 4.226527 4.468642 4.659765 4.922703 1.082297 17 H 4.471233 4.311955 5.137108 5.144800 1.085948 18 H 5.518702 5.635459 6.148630 6.053427 1.084073 19 O 4.569684 5.062359 5.281934 4.670822 2.427493 20 O 4.443757 5.129752 4.894086 4.662495 2.783668 21 H 3.994337 4.812768 4.404507 4.057455 3.445952 22 O 2.289790 3.224022 2.517592 2.580409 3.667297 16 17 18 19 20 16 H 0.000000 17 H 1.764957 0.000000 18 H 1.755070 1.764617 0.000000 19 O 2.732876 3.356132 2.657402 0.000000 20 O 2.511771 3.796638 3.088294 1.404798 0.000000 21 H 3.148732 4.357786 3.919061 1.850160 0.958198 22 O 3.175551 4.220617 4.526451 3.117760 2.460061 21 22 21 H 0.000000 22 O 1.906745 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 6 0 2.075270 -1.285346 -0.634295 2 1 0 1.959373 -2.289040 -0.239127 3 1 0 1.934422 -1.315619 -1.709491 4 1 0 3.080173 -0.938930 -0.423494 5 6 0 1.064347 -0.355347 0.006631 6 6 0 -0.335641 -0.846571 -0.345550 7 1 0 -0.384578 -1.894075 -0.052896 8 1 0 -0.452714 -0.804825 -1.426524 9 6 0 -1.521405 -0.148993 0.294214 10 1 0 -1.463099 -0.185326 1.385777 11 6 0 -2.834409 -0.841932 -0.102549 12 1 0 -2.794014 -1.868160 0.242296 13 1 0 -3.679366 -0.342037 0.352554 14 1 0 -2.945588 -0.831784 -1.180572 15 6 0 1.287458 -0.275766 1.499550 16 1 0 0.622615 0.441918 1.962454 17 1 0 1.119173 -1.251660 1.945190 18 1 0 2.308201 0.029050 1.700512 19 8 0 1.362864 0.886129 -0.630482 20 8 0 0.631714 1.938478 -0.054775 21 1 0 -0.101657 2.016160 -0.666557 22 8 0 -1.696659 1.145150 -0.089508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3421885 1.2309844 1.0008679 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 517.8221487868 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 = 517.8073441914 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 -0.010772 0.003417 -0.018670 Ang= -2.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -462.011237927 A.U. after 20 cycles NFock= 20 Conv=0.46D-08 -V/T= 2.0053 = 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 6 0.001205072 -0.000361858 -0.000660817 2 1 0.000186332 -0.002744900 0.001046913 3 1 0.000041740 -0.000552065 -0.003365736 4 1 0.003651096 0.000520137 0.000036678 5 6 -0.000974359 -0.001293299 -0.000549452 6 6 -0.001249430 -0.000962074 -0.001467489 7 1 -0.000976077 -0.002829249 0.000383883 8 1 -0.000324577 -0.000367257 -0.003503704 9 6 -0.002015306 0.000014958 0.006091485 10 1 0.001161547 -0.002633088 0.003279866 11 6 -0.000103375 0.000167715 -0.000634669 12 1 -0.000372350 -0.003644506 0.001381259 13 1 -0.003091834 0.001169627 0.001247234 14 1 -0.001142692 -0.000140138 -0.003380977 15 6 0.001048305 0.001241914 0.001819449 16 1 -0.001442403 0.002192217 0.002006352 17 1 -0.000417936 -0.002326686 0.002220519 18 1 0.003287176 0.000723384 0.001271707 19 8 0.008062467 -0.002470520 -0.005544360 20 8 0.005547070 0.006369381 0.007054567 21 1 -0.007676739 0.002459313 -0.002652377 22 8 -0.004403728 0.005466994 -0.006080329 ------------------------------------------------------------------- Cartesian Forces: Max 0.008062467 RMS 0.002984487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013329135 RMS 0.003451582 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= 1.00D-03 DEPred=-1.88D-03 R=-5.32D-01 Trust test=-5.32D-01 RLast= 4.04D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60757. Iteration 1 RMS(Cart)= 0.05675125 RMS(Int)= 0.00200148 Iteration 2 RMS(Cart)= 0.00252252 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05015 0.00290 0.00562 0.00000 0.00562 2.05577 R2 2.04998 0.00334 0.00554 0.00000 0.00554 2.05552 R3 2.04778 0.00358 0.00576 0.00000 0.00576 2.05354 R4 2.86445 0.00654 0.00946 0.00000 0.00946 2.87391 R5 2.88163 0.01333 0.01325 0.00000 0.01325 2.89488 R6 2.85650 0.00774 0.00951 0.00000 0.00951 2.86601 R7 2.69661 0.00723 0.01384 0.00000 0.01384 2.71045 R8 2.05738 0.00286 0.00560 0.00000 0.00560 2.06297 R9 2.05620 0.00351 0.00529 0.00000 0.00529 2.06149 R10 2.86713 0.00869 0.01221 0.00000 0.01221 2.87933 R11 2.06684 0.00340 0.00468 0.00000 0.00468 2.07152 R12 2.90401 0.00548 0.00933 0.00000 0.00933 2.91335 R13 2.57222 0.00753 0.01223 0.00000 0.01223 2.58446 R14 2.04727 0.00388 0.00642 0.00000 0.00642 2.05369 R15 2.04489 0.00347 0.00586 0.00000 0.00586 2.05075 R16 2.04806 0.00350 0.00559 0.00000 0.00559 2.05365 R17 2.04524 0.00320 0.00553 0.00000 0.00553 2.05078 R18 2.05215 0.00309 0.00567 0.00000 0.00567 2.05782 R19 2.04860 0.00352 0.00581 0.00000 0.00581 2.05441 R20 2.65468 0.00958 0.02356 0.00000 0.02356 2.67824 R21 1.81073 0.00781 0.01241 0.00000 0.01241 1.82314 A1 1.89793 -0.00047 -0.00086 0.00000 -0.00086 1.89707 A2 1.90071 -0.00070 -0.00134 0.00000 -0.00134 1.89937 A3 1.92022 0.00026 -0.00053 0.00000 -0.00053 1.91969 A4 1.89878 -0.00086 -0.00137 0.00000 -0.00137 1.89740 A5 1.92796 0.00071 0.00250 0.00000 0.00250 1.93046 A6 1.91780 0.00102 0.00151 0.00000 0.00151 1.91930 A7 1.89336 -0.00309 -0.00225 0.00000 -0.00225 1.89111 A8 1.92994 0.00132 0.00026 0.00000 0.00027 1.93021 A9 1.77775 -0.00106 -0.00681 0.00000 -0.00681 1.77094 A10 1.96121 0.00126 0.00616 0.00000 0.00616 1.96737 A11 1.94895 0.00425 0.00767 0.00000 0.00767 1.95661 A12 1.94365 -0.00293 -0.00633 0.00000 -0.00631 1.93735 A13 1.86411 -0.00431 -0.00538 0.00000 -0.00540 1.85871 A14 1.89216 -0.00304 0.00122 0.00000 0.00124 1.89341 A15 2.06238 0.01316 0.01107 0.00000 0.01108 2.07346 A16 1.87457 0.00156 -0.00259 0.00000 -0.00259 1.87199 A17 1.86909 -0.00412 -0.00524 0.00000 -0.00525 1.86384 A18 1.89355 -0.00395 -0.00047 0.00000 -0.00044 1.89311 A19 1.94325 -0.00087 0.00088 0.00000 0.00088 1.94413 A20 1.93004 -0.00045 -0.00317 0.00000 -0.00316 1.92688 A21 2.00302 0.00150 -0.00158 0.00000 -0.00157 2.00145 A22 1.86319 0.00010 -0.00053 0.00000 -0.00053 1.86266 A23 1.89631 0.00200 0.00920 0.00000 0.00920 1.90552 A24 1.81927 -0.00242 -0.00511 0.00000 -0.00510 1.81417 A25 1.88924 0.00037 -0.00005 0.00000 -0.00005 1.88919 A26 1.92865 0.00066 -0.00045 0.00000 -0.00045 1.92821 A27 1.91797 0.00081 0.00290 0.00000 0.00290 1.92087 A28 1.91011 -0.00065 -0.00135 0.00000 -0.00135 1.90876 A29 1.90637 -0.00042 0.00040 0.00000 0.00040 1.90677 A30 1.91124 -0.00077 -0.00145 0.00000 -0.00145 1.90979 A31 1.94622 0.00071 0.00008 0.00000 0.00008 1.94630 A32 1.91252 0.00111 0.00316 0.00000 0.00316 1.91569 A33 1.91438 0.00062 0.00070 0.00000 0.00070 1.91508 A34 1.90202 -0.00089 -0.00142 0.00000 -0.00142 1.90060 A35 1.88879 -0.00075 -0.00092 0.00000 -0.00092 1.88787 A36 1.89919 -0.00086 -0.00174 0.00000 -0.00174 1.89745 A37 1.93893 0.00369 -0.00703 0.00000 -0.00703 1.93190 A38 1.76952 0.00580 -0.00549 0.00000 -0.00549 1.76403 D1 -1.07937 0.00078 -0.00326 0.00000 -0.00326 -1.08263 D2 1.07870 0.00113 0.00311 0.00000 0.00311 1.08181 D3 -3.13712 -0.00225 -0.00770 0.00000 -0.00769 3.13837 D4 1.01619 0.00081 -0.00307 0.00000 -0.00307 1.01312 D5 -3.10893 0.00117 0.00330 0.00000 0.00330 -3.10563 D6 -1.04156 -0.00221 -0.00751 0.00000 -0.00751 -1.04907 D7 3.11125 0.00084 -0.00222 0.00000 -0.00222 3.10903 D8 -1.01387 0.00120 0.00415 0.00000 0.00415 -1.00972 D9 1.05349 -0.00218 -0.00666 0.00000 -0.00665 1.04684 D10 0.93611 -0.00013 0.02728 0.00000 0.02727 0.96339 D11 -1.07904 0.00176 0.03243 0.00000 0.03243 -1.04662 D12 3.04204 -0.00021 0.02338 0.00000 0.02339 3.06543 D13 -1.20309 -0.00047 0.02445 0.00000 0.02444 -1.17865 D14 3.06494 0.00142 0.02961 0.00000 0.02959 3.09454 D15 0.90284 -0.00055 0.02056 0.00000 0.02056 0.92340 D16 2.88151 -0.00093 0.02181 0.00000 0.02182 2.90333 D17 0.86636 0.00097 0.02697 0.00000 0.02698 0.89333 D18 -1.29575 -0.00101 0.01792 0.00000 0.01794 -1.27781 D19 3.06591 -0.00021 -0.00761 0.00000 -0.00761 3.05829 D20 -1.10993 -0.00013 -0.00721 0.00000 -0.00721 -1.11715 D21 0.97389 -0.00013 -0.00698 0.00000 -0.00698 0.96691 D22 -1.09887 -0.00236 -0.00603 0.00000 -0.00604 -1.10490 D23 1.00848 -0.00228 -0.00563 0.00000 -0.00564 1.00284 D24 3.09231 -0.00229 -0.00539 0.00000 -0.00540 3.08690 D25 1.10259 0.00198 0.00402 0.00000 0.00403 1.10662 D26 -3.07325 0.00206 0.00442 0.00000 0.00443 -3.06882 D27 -0.98943 0.00205 0.00465 0.00000 0.00466 -0.98476 D28 -3.01735 0.00347 0.08391 0.00000 0.08393 -2.93342 D29 1.24839 0.00581 0.08701 0.00000 0.08701 1.33540 D30 -0.95981 0.00311 0.07779 0.00000 0.07778 -0.88203 D31 -1.00456 0.00062 0.04974 0.00000 0.04973 -0.95482 D32 -3.07291 0.00135 0.05188 0.00000 0.05188 -3.02104 D33 1.15862 0.00378 0.06169 0.00000 0.06169 1.22031 D34 1.09880 0.00048 0.04580 0.00000 0.04580 1.14461 D35 -0.96955 0.00121 0.04794 0.00000 0.04794 -0.92161 D36 -3.02120 0.00364 0.05775 0.00000 0.05776 -2.96345 D37 3.11721 -0.00181 0.03986 0.00000 0.03987 -3.12611 D38 1.04886 -0.00109 0.04201 0.00000 0.04201 1.09087 D39 -1.00279 0.00134 0.05182 0.00000 0.05182 -0.95097 D40 1.05243 -0.00032 0.00248 0.00000 0.00248 1.05491 D41 -3.13931 -0.00050 0.00054 0.00000 0.00054 -3.13877 D42 -1.02819 -0.00050 0.00034 0.00000 0.00034 -1.02785 D43 -1.06404 0.00095 0.00356 0.00000 0.00356 -1.06047 D44 1.02741 0.00077 0.00162 0.00000 0.00162 1.02903 D45 3.13853 0.00076 0.00142 0.00000 0.00142 3.13995 D46 -3.06930 -0.00026 -0.00427 0.00000 -0.00428 -3.07358 D47 -0.97785 -0.00044 -0.00621 0.00000 -0.00622 -0.98407 D48 1.13327 -0.00045 -0.00641 0.00000 -0.00642 1.12685 D49 -1.70727 0.00155 0.08812 0.00000 0.08812 -1.61914 Item Value Threshold Converged? Maximum Force 0.013329 0.000450 NO RMS Force 0.003452 0.000300 NO Maximum Displacement 0.319603 0.001800 NO RMS Displacement 0.057836 0.001200 NO Predicted change in Energy=-7.250928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050636 -1.317294 -0.659114 2 1 0 1.931370 -2.316509 -0.245834 3 1 0 1.888088 -1.362763 -1.733675 4 1 0 3.067089 -0.980364 -0.474209 5 6 0 1.060876 -0.363786 -0.007917 6 6 0 -0.356948 -0.846062 -0.330263 7 1 0 -0.415033 -1.883581 0.004316 8 1 0 -0.483686 -0.847861 -1.413771 9 6 0 -1.540149 -0.115757 0.292863 10 1 0 -1.453020 -0.072070 1.384722 11 6 0 -2.854621 -0.858976 -0.017870 12 1 0 -2.787987 -1.858598 0.403290 13 1 0 -3.698532 -0.338284 0.423012 14 1 0 -2.996453 -0.931824 -1.092856 15 6 0 1.320234 -0.261902 1.482894 16 1 0 0.676889 0.477278 1.949189 17 1 0 1.146141 -1.228226 1.953765 18 1 0 2.353019 0.029769 1.656580 19 8 0 1.375118 0.869256 -0.669810 20 8 0 0.749531 1.961134 -0.017827 21 1 0 -0.073087 2.028571 -0.517350 22 8 0 -1.752156 1.145447 -0.191745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087868 0.000000 3 H 1.087736 1.767816 0.000000 4 H 1.086687 1.768417 1.767067 0.000000 5 C 1.520809 2.151161 2.158814 2.149997 0.000000 6 C 2.475210 2.721350 2.697542 3.429692 1.531902 7 H 2.615405 2.399085 2.931933 3.629045 2.118546 8 H 2.685639 3.058349 2.448014 3.675368 2.143927 9 C 3.904317 4.145474 4.173091 4.750009 2.630080 10 H 4.243047 4.376108 4.749030 4.971118 2.888635 11 C 4.968178 5.008201 5.068636 5.940507 3.946698 12 H 4.983371 4.785748 5.165090 5.985250 4.149374 13 H 5.931474 6.004709 6.075457 6.854991 4.778945 14 H 5.080337 5.188279 4.945209 6.095213 4.238122 15 C 2.497105 2.753797 3.446834 2.719916 1.516628 16 H 3.451219 3.767903 4.291414 3.702787 2.164508 17 H 2.766438 2.576661 3.763748 3.105888 2.145396 18 H 2.696007 3.049917 3.694474 2.463844 2.143611 19 O 2.288545 3.261636 2.525244 2.514382 1.434309 20 O 3.584998 4.443755 3.910082 3.772501 2.345695 21 H 3.965489 4.792838 4.102048 4.349282 2.696065 22 O 4.554640 5.055337 4.681884 5.274844 3.197612 6 7 8 9 10 6 C 0.000000 7 H 1.091679 0.000000 8 H 1.090896 1.757385 0.000000 9 C 1.523678 2.115265 2.136514 0.000000 10 H 2.177524 2.502900 3.061539 1.096200 0.000000 11 C 2.517166 2.646110 2.751362 1.541676 2.133300 12 H 2.733730 2.406391 3.103724 2.146343 2.436602 13 H 3.462866 3.653028 3.737469 2.173723 2.457250 14 H 2.748797 2.961985 2.534568 2.169563 3.042984 15 C 2.538054 2.797711 3.462389 3.101503 2.781476 16 H 2.831245 3.247842 3.796370 2.830259 2.270885 17 H 2.760817 2.582074 3.760493 3.348483 2.901059 18 H 3.472542 3.748733 4.271321 4.127670 3.817095 19 O 2.461231 3.352193 2.637635 3.224248 3.620160 20 O 3.033523 4.017279 3.370450 3.106870 3.309425 21 H 2.894666 3.961565 3.040727 2.721555 3.151949 22 O 2.435549 3.316828 2.660007 1.367636 2.014219 11 12 13 14 15 11 C 0.000000 12 H 1.086766 0.000000 13 H 1.085211 1.772240 0.000000 14 H 1.086746 1.772236 1.772868 0.000000 15 C 4.476405 4.537892 5.130028 5.071199 0.000000 16 H 4.257518 4.455501 4.705174 4.973233 1.085224 17 H 4.475465 4.275360 5.158106 5.150809 1.088949 18 H 5.541946 5.618417 6.186956 6.091052 1.087145 19 O 4.615463 5.091579 5.328634 4.746945 2.432419 20 O 4.576345 5.223191 5.026622 4.853585 2.742217 21 H 4.040339 4.829943 4.430591 4.200145 3.344934 22 O 2.294204 3.232847 2.523443 2.583666 3.771555 16 17 18 19 20 16 H 0.000000 17 H 1.768887 0.000000 18 H 1.759345 1.768453 0.000000 19 O 2.738672 3.366750 2.659534 0.000000 20 O 2.465006 3.770476 3.017446 1.417264 0.000000 21 H 3.008785 4.266105 3.821933 1.861331 0.964765 22 O 3.306102 4.317136 4.638265 3.175637 2.637050 21 22 21 H 0.000000 22 O 1.924889 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 6 0 2.035095 -1.342870 -0.642263 2 1 0 1.899132 -2.340980 -0.231477 3 1 0 1.880610 -1.384635 -1.718163 4 1 0 3.054449 -1.019859 -0.448687 5 6 0 1.052986 -0.377100 0.002416 6 6 0 -0.368530 -0.839868 -0.332042 7 1 0 -0.443199 -1.876988 0.000479 8 1 0 -0.486552 -0.838434 -1.416534 9 6 0 -1.546821 -0.094649 0.282672 10 1 0 -1.467909 -0.053679 1.375261 11 6 0 -2.868586 -0.819737 -0.039741 12 1 0 -2.818741 -1.820758 0.380418 13 1 0 -3.708969 -0.288403 0.395142 14 1 0 -3.002721 -0.889156 -1.115940 15 6 0 1.301673 -0.280814 1.495414 16 1 0 0.664554 0.466264 1.957653 17 1 0 1.110866 -1.245383 1.963400 18 1 0 2.336841 -0.003261 1.677835 19 8 0 1.389035 0.852553 -0.655053 20 8 0 0.772901 1.951796 -0.006453 21 1 0 -0.044692 2.030963 -0.512464 22 8 0 -1.738006 1.169969 -0.201701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3099024 1.2044079 0.9789710 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 513.9207019353 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 = 513.9059053794 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004019 0.001445 -0.007499 Ang= -0.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.006764 -0.001982 0.011175 Ang= 1.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 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) = -462.012938052 A.U. after 17 cycles NFock= 17 Conv=0.28D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 6 0.000712460 -0.001184576 0.000092562 2 1 0.000246127 -0.001173063 0.000156183 3 1 0.000099942 -0.000249606 -0.001381089 4 1 0.001420281 0.000128754 -0.000073914 5 6 0.001869487 0.000386471 -0.001772206 6 6 -0.000711304 -0.000779353 0.000578791 7 1 -0.000173395 -0.001276595 -0.000294340 8 1 -0.000269364 0.000051912 -0.001224571 9 6 0.000119960 0.001706821 -0.001444869 10 1 -0.000204772 -0.000026374 0.001584003 11 6 -0.001583137 -0.000583347 0.000563097 12 1 -0.000233102 -0.001380439 0.000406449 13 1 -0.001308476 0.000337939 0.000332311 14 1 -0.000382063 -0.000202587 -0.001229685 15 6 0.000120246 0.000028919 0.001431307 16 1 -0.000095260 0.000630264 0.001053159 17 1 -0.000071752 -0.000915419 0.000847823 18 1 0.001176186 0.000357859 0.000680100 19 8 0.001054114 -0.000340662 0.000729654 20 8 0.000707398 0.000638577 -0.000639751 21 1 -0.003519692 0.002503064 -0.000515655 22 8 0.001026117 0.001341441 0.000120638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519692 RMS 0.001010734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004798831 RMS 0.001278476 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 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00283 0.00297 0.00339 Eigenvalues --- 0.00712 0.02102 0.03138 0.04265 0.04497 Eigenvalues --- 0.04697 0.05264 0.05529 0.05570 0.05585 Eigenvalues --- 0.05649 0.05722 0.05804 0.05939 0.07889 Eigenvalues --- 0.08935 0.09253 0.12876 0.15446 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16127 0.16509 Eigenvalues --- 0.17317 0.23340 0.24044 0.26373 0.27552 Eigenvalues --- 0.28458 0.29009 0.30164 0.31607 0.33353 Eigenvalues --- 0.33782 0.33948 0.34070 0.34171 0.34187 Eigenvalues --- 0.34221 0.34268 0.34310 0.34415 0.34524 Eigenvalues --- 0.35930 0.36081 0.38016 0.47973 0.51083 RFO step: Lambda=-5.80381078D-04 EMin= 2.30000653D-03 Quartic linear search produced a step of 0.00750. Iteration 1 RMS(Cart)= 0.01372539 RMS(Int)= 0.00007579 Iteration 2 RMS(Cart)= 0.00008163 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 0.00111 -0.00003 0.00255 0.00252 2.05829 R2 2.05552 0.00136 -0.00003 0.00312 0.00309 2.05862 R3 2.05354 0.00136 -0.00003 0.00314 0.00312 2.05666 R4 2.87391 0.00368 -0.00005 0.00966 0.00961 2.88352 R5 2.89488 0.00383 -0.00006 0.01183 0.01176 2.90664 R6 2.86601 0.00415 -0.00005 0.01086 0.01081 2.87682 R7 2.71045 0.00222 -0.00007 0.00462 0.00455 2.71500 R8 2.06297 0.00113 -0.00003 0.00263 0.00260 2.06557 R9 2.06149 0.00125 -0.00003 0.00297 0.00294 2.06444 R10 2.87933 0.00270 -0.00006 0.00783 0.00777 2.88711 R11 2.07152 0.00156 -0.00002 0.00362 0.00360 2.07512 R12 2.91335 0.00386 -0.00005 0.01054 0.01049 2.92384 R13 2.58446 0.00104 -0.00006 0.00208 0.00202 2.58648 R14 2.05369 0.00141 -0.00003 0.00329 0.00326 2.05695 R15 2.05075 0.00131 -0.00003 0.00302 0.00300 2.05375 R16 2.05365 0.00128 -0.00003 0.00298 0.00295 2.05661 R17 2.05078 0.00094 -0.00003 0.00225 0.00223 2.05300 R18 2.05782 0.00119 -0.00003 0.00275 0.00272 2.06054 R19 2.05441 0.00132 -0.00003 0.00307 0.00304 2.05745 R20 2.67824 0.00313 -0.00011 0.00636 0.00624 2.68448 R21 1.82314 0.00344 -0.00006 0.00519 0.00513 1.82827 A1 1.89707 -0.00041 0.00000 -0.00169 -0.00169 1.89539 A2 1.89937 -0.00045 0.00001 -0.00187 -0.00187 1.89750 A3 1.91969 0.00054 0.00000 0.00253 0.00253 1.92223 A4 1.89740 -0.00045 0.00001 -0.00254 -0.00254 1.89487 A5 1.93046 0.00030 -0.00001 0.00131 0.00130 1.93176 A6 1.91930 0.00044 -0.00001 0.00210 0.00209 1.92140 A7 1.89111 0.00053 0.00001 0.00132 0.00133 1.89244 A8 1.93021 -0.00091 0.00000 -0.00216 -0.00216 1.92805 A9 1.77094 0.00051 0.00003 0.00155 0.00158 1.77252 A10 1.96737 0.00061 -0.00003 0.00330 0.00327 1.97065 A11 1.95661 -0.00129 -0.00004 -0.00523 -0.00527 1.95134 A12 1.93735 0.00050 0.00003 0.00096 0.00099 1.93834 A13 1.85871 0.00057 0.00003 0.00529 0.00530 1.86401 A14 1.89341 -0.00005 -0.00001 -0.00418 -0.00418 1.88922 A15 2.07346 -0.00057 -0.00005 0.00236 0.00229 2.07575 A16 1.87199 -0.00026 0.00001 -0.00285 -0.00282 1.86916 A17 1.86384 0.00035 0.00003 0.00406 0.00406 1.86790 A18 1.89311 -0.00002 0.00000 -0.00485 -0.00485 1.88827 A19 1.94413 -0.00005 0.00000 -0.00163 -0.00163 1.94250 A20 1.92688 0.00127 0.00002 0.00456 0.00457 1.93145 A21 2.00145 -0.00105 0.00001 -0.00229 -0.00230 1.99915 A22 1.86266 -0.00078 0.00000 -0.00345 -0.00344 1.85922 A23 1.90552 0.00003 -0.00004 -0.00079 -0.00083 1.90469 A24 1.81417 0.00064 0.00002 0.00383 0.00385 1.81802 A25 1.88919 0.00038 0.00000 0.00170 0.00170 1.89089 A26 1.92821 0.00054 0.00000 0.00263 0.00263 1.93084 A27 1.92087 0.00016 -0.00001 0.00078 0.00077 1.92164 A28 1.90876 -0.00040 0.00001 -0.00158 -0.00158 1.90719 A29 1.90677 -0.00031 0.00000 -0.00164 -0.00164 1.90513 A30 1.90979 -0.00038 0.00001 -0.00192 -0.00191 1.90788 A31 1.94630 0.00094 0.00000 0.00441 0.00440 1.95070 A32 1.91569 0.00028 -0.00002 0.00162 0.00160 1.91729 A33 1.91508 0.00039 0.00000 0.00151 0.00150 1.91659 A34 1.90060 -0.00054 0.00001 -0.00190 -0.00190 1.89870 A35 1.88787 -0.00071 0.00000 -0.00332 -0.00332 1.88455 A36 1.89745 -0.00043 0.00001 -0.00257 -0.00256 1.89488 A37 1.93190 0.00423 0.00003 0.01188 0.01192 1.94382 A38 1.76403 0.00480 0.00003 0.02234 0.02237 1.78640 D1 -1.08263 -0.00051 0.00002 -0.00665 -0.00663 -1.08926 D2 1.08181 0.00002 -0.00002 -0.00304 -0.00305 1.07876 D3 3.13837 0.00048 0.00004 -0.00203 -0.00199 3.13638 D4 1.01312 -0.00048 0.00001 -0.00628 -0.00627 1.00685 D5 -3.10563 0.00005 -0.00002 -0.00266 -0.00268 -3.10831 D6 -1.04907 0.00051 0.00004 -0.00166 -0.00162 -1.05069 D7 3.10903 -0.00057 0.00001 -0.00725 -0.00724 3.10179 D8 -1.00972 -0.00004 -0.00002 -0.00364 -0.00366 -1.01338 D9 1.04684 0.00042 0.00003 -0.00263 -0.00260 1.04424 D10 0.96339 -0.00040 -0.00013 -0.00450 -0.00463 0.95875 D11 -1.04662 -0.00037 -0.00016 -0.00186 -0.00201 -1.04863 D12 3.06543 0.00015 -0.00011 0.00674 0.00664 3.07207 D13 -1.17865 -0.00003 -0.00012 -0.00488 -0.00501 -1.18366 D14 3.09454 0.00000 -0.00014 -0.00224 -0.00239 3.09215 D15 0.92340 0.00052 -0.00010 0.00636 0.00626 0.92966 D16 2.90333 -0.00015 -0.00011 -0.00458 -0.00470 2.89864 D17 0.89333 -0.00012 -0.00013 -0.00194 -0.00207 0.89126 D18 -1.27781 0.00040 -0.00009 0.00666 0.00657 -1.27123 D19 3.05829 -0.00010 0.00004 -0.00903 -0.00900 3.04930 D20 -1.11715 0.00002 0.00003 -0.00746 -0.00742 -1.12457 D21 0.96691 -0.00008 0.00003 -0.00869 -0.00866 0.95825 D22 -1.10490 0.00035 0.00003 -0.00659 -0.00656 -1.11146 D23 1.00284 0.00048 0.00003 -0.00501 -0.00499 0.99786 D24 3.08690 0.00037 0.00003 -0.00625 -0.00622 3.08068 D25 1.10662 -0.00049 -0.00002 -0.01022 -0.01024 1.09638 D26 -3.06882 -0.00037 -0.00002 -0.00865 -0.00867 -3.07749 D27 -0.98476 -0.00047 -0.00002 -0.00988 -0.00991 -0.99467 D28 -2.93342 -0.00044 -0.00041 -0.01409 -0.01449 -2.94792 D29 1.33540 -0.00080 -0.00042 -0.01428 -0.01470 1.32070 D30 -0.88203 -0.00099 -0.00038 -0.01533 -0.01571 -0.89774 D31 -0.95482 -0.00037 -0.00024 -0.00274 -0.00299 -0.95781 D32 -3.02104 -0.00018 -0.00025 -0.00035 -0.00061 -3.02165 D33 1.22031 -0.00120 -0.00030 -0.00697 -0.00727 1.21304 D34 1.14461 0.00029 -0.00022 0.00915 0.00894 1.15354 D35 -0.92161 0.00048 -0.00023 0.01154 0.01131 -0.91030 D36 -2.96345 -0.00054 -0.00028 0.00492 0.00465 -2.95879 D37 -3.12611 0.00016 -0.00019 0.00553 0.00534 -3.12077 D38 1.09087 0.00035 -0.00020 0.00792 0.00771 1.09858 D39 -0.95097 -0.00067 -0.00025 0.00130 0.00105 -0.94992 D40 1.05491 0.00008 -0.00001 -0.00115 -0.00117 1.05374 D41 -3.13877 0.00016 0.00000 -0.00046 -0.00047 -3.13924 D42 -1.02785 0.00014 0.00000 -0.00064 -0.00065 -1.02850 D43 -1.06047 -0.00010 -0.00002 0.00032 0.00030 -1.06017 D44 1.02903 -0.00003 -0.00001 0.00101 0.00100 1.03003 D45 3.13995 -0.00005 -0.00001 0.00083 0.00082 3.14077 D46 -3.07358 -0.00009 0.00002 0.00092 0.00095 -3.07263 D47 -0.98407 -0.00002 0.00003 0.00160 0.00164 -0.98243 D48 1.12685 -0.00004 0.00003 0.00142 0.00146 1.12831 D49 -1.61914 -0.00066 -0.00043 -0.02277 -0.02320 -1.64234 Item Value Threshold Converged? Maximum Force 0.004799 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.058676 0.001800 NO RMS Displacement 0.013717 0.001200 NO Predicted change in Energy=-2.915495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060261 -1.319132 -0.659828 2 1 0 1.948721 -2.320695 -0.246561 3 1 0 1.894636 -1.366705 -1.735485 4 1 0 3.078357 -0.978754 -0.480669 5 6 0 1.065839 -0.366159 -0.003079 6 6 0 -0.357838 -0.849540 -0.327612 7 1 0 -0.419548 -1.891315 -0.002549 8 1 0 -0.481841 -0.843918 -1.412991 9 6 0 -1.546484 -0.116513 0.292017 10 1 0 -1.462340 -0.073590 1.386052 11 6 0 -2.868026 -0.858626 -0.018963 12 1 0 -2.806252 -1.859811 0.403675 13 1 0 -3.713406 -0.335442 0.420056 14 1 0 -3.010602 -0.933525 -1.095290 15 6 0 1.331560 -0.267241 1.492634 16 1 0 0.695701 0.475299 1.966540 17 1 0 1.154591 -1.233988 1.964900 18 1 0 2.367900 0.018415 1.665227 19 8 0 1.373042 0.871465 -0.664947 20 8 0 0.734587 1.970350 -0.030252 21 1 0 -0.081378 2.059621 -0.542354 22 8 0 -1.750162 1.147401 -0.192128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089201 0.000000 3 H 1.089372 1.769157 0.000000 4 H 1.088336 1.769658 1.768124 0.000000 5 C 1.525894 2.158465 2.165462 2.157219 0.000000 6 C 2.485576 2.736984 2.706143 3.442029 1.538127 7 H 2.628472 2.419216 2.938321 3.646465 2.128961 8 H 2.693579 3.073932 2.454578 3.682718 2.147421 9 C 3.919301 4.167126 4.185099 4.767563 2.640764 10 H 4.259780 4.398891 4.762923 4.992184 2.899478 11 C 4.991071 5.038898 5.087980 5.965490 3.964602 12 H 5.010622 4.821306 5.188209 6.015560 4.170076 13 H 5.955588 6.036993 6.095900 6.881366 4.798038 14 H 5.104113 5.219144 4.965768 6.120067 4.258192 15 C 2.504111 2.760862 3.456389 2.729739 1.522350 16 H 3.461188 3.779611 4.305278 3.712163 2.173582 17 H 2.777893 2.588848 3.775994 3.121991 2.152660 18 H 2.699918 3.049931 3.702348 2.470621 2.150931 19 O 2.295869 3.270525 2.535255 2.522968 1.436717 20 O 3.602010 4.464749 3.922942 3.793857 2.360030 21 H 4.002049 4.836937 4.131332 4.384000 2.737030 22 O 4.563098 5.070738 4.689055 5.283786 3.202572 6 7 8 9 10 6 C 0.000000 7 H 1.093055 0.000000 8 H 1.092454 1.757916 0.000000 9 C 1.527792 2.122893 2.137671 0.000000 10 H 2.181437 2.513911 3.064217 1.098105 0.000000 11 C 2.529108 2.657397 2.763586 1.547227 2.136891 12 H 2.747756 2.421233 3.120129 2.153734 2.441669 13 H 3.476081 3.667265 3.749883 2.181714 2.463537 14 H 2.762886 2.970691 2.550215 2.176183 3.048551 15 C 2.550771 2.817723 3.473274 3.122073 2.802631 16 H 2.851014 3.274440 3.814207 2.860361 2.301171 17 H 2.773239 2.604006 3.773621 3.367951 2.920602 18 H 3.486316 3.768077 4.282531 4.150459 3.841502 19 O 2.464062 3.359331 2.634901 3.227308 3.624793 20 O 3.038684 4.030540 3.363298 3.108399 3.318147 21 H 2.930147 4.001955 3.057600 2.752866 3.190047 22 O 2.438175 3.322690 2.657912 1.368707 2.016015 11 12 13 14 15 11 C 0.000000 12 H 1.088490 0.000000 13 H 1.086796 1.773949 0.000000 14 H 1.088310 1.773883 1.774235 0.000000 15 C 4.502353 4.565479 5.158174 5.098594 0.000000 16 H 4.292054 4.489874 4.742272 5.009618 1.086403 17 H 4.500895 4.303180 5.185685 5.177246 1.090391 18 H 5.569615 5.647220 6.217552 6.120043 1.088755 19 O 4.625707 5.105715 5.339084 4.760202 2.439985 20 O 4.580617 5.234116 5.030319 4.857287 2.771709 21 H 4.068846 4.866401 4.455804 4.224336 3.398802 22 O 2.302987 3.242473 2.535334 2.595123 3.786377 16 17 18 19 20 16 H 0.000000 17 H 1.769815 0.000000 18 H 1.759483 1.769303 0.000000 19 O 2.745990 3.375907 2.673414 0.000000 20 O 2.494768 3.798002 3.058171 1.420568 0.000000 21 H 3.067324 4.319931 3.878002 1.882042 0.967480 22 O 3.330739 4.331441 4.656481 3.170821 2.622486 21 22 21 H 0.000000 22 O 1.933816 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 6 0 2.048770 -1.334877 -0.655029 2 1 0 1.924129 -2.338465 -0.250513 3 1 0 1.889633 -1.372175 -1.732069 4 1 0 3.069173 -1.006604 -0.466642 5 6 0 1.060091 -0.376790 0.002951 6 6 0 -0.366410 -0.842654 -0.334540 7 1 0 -0.441071 -1.886273 -0.018226 8 1 0 -0.483311 -0.827121 -1.420610 9 6 0 -1.551348 -0.102168 0.283320 10 1 0 -1.473852 -0.068813 1.378179 11 6 0 -2.878503 -0.827918 -0.042038 12 1 0 -2.829900 -1.833018 0.372960 13 1 0 -3.721217 -0.299417 0.395737 14 1 0 -3.014874 -0.892776 -1.119820 15 6 0 1.317130 -0.292532 1.501078 16 1 0 0.685981 0.452838 1.976835 17 1 0 1.127046 -1.261092 1.964450 18 1 0 2.355248 -0.019117 1.682578 19 8 0 1.384450 0.862765 -0.647011 20 8 0 0.753374 1.963200 -0.007638 21 1 0 -0.058282 2.065067 -0.524219 22 8 0 -1.738710 1.167611 -0.191988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2937559 1.1971108 0.9727985 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 512.3527154980 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 = 512.3379698232 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002770 -0.000715 -0.001844 Ang= -0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 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) = -462.013197819 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 6 -0.000107246 0.000209314 -0.000014533 2 1 -0.000072903 -0.000124634 0.000161825 3 1 -0.000006532 -0.000032747 -0.000272813 4 1 0.000254161 0.000101341 0.000007845 5 6 -0.000184014 0.000801417 -0.000246552 6 6 -0.000240626 -0.000392648 0.000081732 7 1 0.000043608 -0.000220834 -0.000035449 8 1 0.000042376 0.000022182 -0.000331762 9 6 0.000298059 0.000995743 -0.000232596 10 1 -0.000102341 -0.000096407 0.000460758 11 6 -0.000118385 -0.000168218 0.000069921 12 1 0.000049792 -0.000230384 0.000105982 13 1 -0.000128963 0.000169897 0.000083035 14 1 -0.000047649 -0.000025808 -0.000293453 15 6 -0.000023579 -0.000025667 -0.000083066 16 1 -0.000259499 0.000333317 0.000076041 17 1 -0.000077662 -0.000187521 0.000160973 18 1 0.000282492 0.000050643 0.000049116 19 8 -0.000419936 0.000574356 0.000076238 20 8 0.000898173 -0.000835897 0.000546223 21 1 -0.000347212 -0.000777687 -0.000417620 22 8 0.000267889 -0.000139760 0.000048155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995743 RMS 0.000317384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386173 RMS 0.000374822 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.60D-04 DEPred=-2.92D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 2.5227D-01 1.9518D-01 Trust test= 8.91D-01 RLast= 6.51D-02 DXMaxT set to 1.95D-01 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00283 0.00304 0.00337 Eigenvalues --- 0.00714 0.02035 0.03100 0.04224 0.04482 Eigenvalues --- 0.04702 0.05265 0.05492 0.05552 0.05568 Eigenvalues --- 0.05626 0.05706 0.05788 0.05919 0.07918 Eigenvalues --- 0.08962 0.09284 0.12886 0.15951 0.15980 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.16377 0.16877 Eigenvalues --- 0.17289 0.23328 0.24098 0.26496 0.27292 Eigenvalues --- 0.28441 0.29045 0.29183 0.31978 0.33367 Eigenvalues --- 0.33779 0.33958 0.34068 0.34179 0.34186 Eigenvalues --- 0.34219 0.34267 0.34309 0.34414 0.34520 Eigenvalues --- 0.35760 0.37980 0.42194 0.48030 0.50587 RFO step: Lambda=-1.18734569D-04 EMin= 2.29959096D-03 Quartic linear search produced a step of -0.09139. Iteration 1 RMS(Cart)= 0.02520731 RMS(Int)= 0.00078527 Iteration 2 RMS(Cart)= 0.00076802 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05829 0.00018 -0.00023 0.00108 0.00085 2.05914 R2 2.05862 0.00027 -0.00028 0.00152 0.00123 2.05985 R3 2.05666 0.00027 -0.00028 0.00152 0.00123 2.05789 R4 2.88352 0.00000 -0.00088 0.00285 0.00197 2.88549 R5 2.90664 -0.00002 -0.00108 0.00357 0.00249 2.90913 R6 2.87682 0.00020 -0.00099 0.00388 0.00290 2.87972 R7 2.71500 -0.00096 -0.00042 -0.00137 -0.00179 2.71321 R8 2.06557 0.00020 -0.00024 0.00116 0.00092 2.06649 R9 2.06444 0.00033 -0.00027 0.00164 0.00137 2.06581 R10 2.88711 0.00017 -0.00071 0.00270 0.00199 2.88910 R11 2.07512 0.00045 -0.00033 0.00220 0.00188 2.07699 R12 2.92384 0.00034 -0.00096 0.00423 0.00327 2.92710 R13 2.58648 -0.00019 -0.00019 -0.00016 -0.00034 2.58614 R14 2.05695 0.00026 -0.00030 0.00149 0.00120 2.05814 R15 2.05375 0.00022 -0.00027 0.00132 0.00105 2.05480 R16 2.05661 0.00030 -0.00027 0.00154 0.00127 2.05788 R17 2.05300 0.00041 -0.00020 0.00158 0.00138 2.05438 R18 2.06054 0.00025 -0.00025 0.00133 0.00108 2.06162 R19 2.05745 0.00029 -0.00028 0.00154 0.00126 2.05871 R20 2.68448 -0.00144 -0.00057 -0.00226 -0.00283 2.68166 R21 1.82827 0.00044 -0.00047 0.00196 0.00149 1.82976 A1 1.89539 0.00005 0.00015 -0.00021 -0.00006 1.89533 A2 1.89750 0.00006 0.00017 -0.00045 -0.00028 1.89722 A3 1.92223 -0.00017 -0.00023 -0.00014 -0.00037 1.92185 A4 1.89487 -0.00004 0.00023 -0.00091 -0.00067 1.89419 A5 1.93176 0.00009 -0.00012 0.00090 0.00078 1.93254 A6 1.92140 0.00002 -0.00019 0.00076 0.00057 1.92197 A7 1.89244 0.00018 -0.00012 0.00286 0.00274 1.89518 A8 1.92805 0.00004 0.00020 0.00126 0.00145 1.92950 A9 1.77252 0.00010 -0.00014 0.00219 0.00205 1.77458 A10 1.97065 -0.00006 -0.00030 0.00022 -0.00009 1.97056 A11 1.95134 -0.00021 0.00048 -0.00476 -0.00428 1.94706 A12 1.93834 -0.00003 -0.00009 -0.00139 -0.00148 1.93686 A13 1.86401 0.00036 -0.00048 0.00440 0.00392 1.86793 A14 1.88922 0.00023 0.00038 -0.00258 -0.00221 1.88701 A15 2.07575 -0.00113 -0.00021 -0.00401 -0.00423 2.07153 A16 1.86916 -0.00017 0.00026 -0.00033 -0.00007 1.86909 A17 1.86790 0.00042 -0.00037 0.00476 0.00440 1.87230 A18 1.88827 0.00035 0.00044 -0.00177 -0.00135 1.88692 A19 1.94250 0.00011 0.00015 -0.00002 0.00013 1.94263 A20 1.93145 0.00001 -0.00042 0.00149 0.00108 1.93252 A21 1.99915 -0.00022 0.00021 -0.00172 -0.00151 1.99765 A22 1.85922 -0.00013 0.00031 -0.00216 -0.00184 1.85738 A23 1.90469 0.00003 0.00008 0.00012 0.00019 1.90488 A24 1.81802 0.00021 -0.00035 0.00235 0.00200 1.82003 A25 1.89089 -0.00003 -0.00016 0.00039 0.00023 1.89112 A26 1.93084 -0.00010 -0.00024 0.00035 0.00011 1.93095 A27 1.92164 0.00004 -0.00007 0.00037 0.00030 1.92193 A28 1.90719 0.00007 0.00014 -0.00013 0.00001 1.90720 A29 1.90513 0.00001 0.00015 -0.00042 -0.00028 1.90485 A30 1.90788 0.00002 0.00017 -0.00055 -0.00038 1.90750 A31 1.95070 -0.00018 -0.00040 0.00029 -0.00011 1.95060 A32 1.91729 0.00011 -0.00015 0.00114 0.00100 1.91829 A33 1.91659 0.00002 -0.00014 0.00065 0.00051 1.91710 A34 1.89870 0.00003 0.00017 -0.00054 -0.00036 1.89834 A35 1.88455 0.00005 0.00030 -0.00101 -0.00071 1.88384 A36 1.89488 -0.00002 0.00023 -0.00061 -0.00038 1.89451 A37 1.94382 -0.00239 -0.00109 -0.00429 -0.00538 1.93844 A38 1.78640 -0.00136 -0.00204 0.00048 -0.00157 1.78483 D1 -1.08926 -0.00009 0.00061 -0.00784 -0.00723 -1.09649 D2 1.07876 -0.00001 0.00028 -0.00480 -0.00452 1.07425 D3 3.13638 0.00002 0.00018 -0.00469 -0.00451 3.13187 D4 1.00685 -0.00008 0.00057 -0.00762 -0.00704 0.99981 D5 -3.10831 0.00000 0.00025 -0.00457 -0.00433 -3.11263 D6 -1.05069 0.00003 0.00015 -0.00447 -0.00432 -1.05501 D7 3.10179 -0.00007 0.00066 -0.00768 -0.00701 3.09477 D8 -1.01338 0.00001 0.00033 -0.00463 -0.00430 -1.01767 D9 1.04424 0.00005 0.00024 -0.00453 -0.00429 1.03995 D10 0.95875 0.00004 0.00042 0.00783 0.00826 0.96701 D11 -1.04863 -0.00005 0.00018 0.00726 0.00745 -1.04118 D12 3.07207 0.00013 -0.00061 0.01507 0.01446 3.08653 D13 -1.18366 -0.00011 0.00046 0.00403 0.00449 -1.17916 D14 3.09215 -0.00020 0.00022 0.00346 0.00368 3.09583 D15 0.92966 -0.00002 -0.00057 0.01127 0.01070 0.94035 D16 2.89864 0.00015 0.00043 0.00961 0.01003 2.90867 D17 0.89126 0.00006 0.00019 0.00903 0.00922 0.90048 D18 -1.27123 0.00024 -0.00060 0.01684 0.01623 -1.25500 D19 3.04930 -0.00007 0.00082 -0.00992 -0.00909 3.04021 D20 -1.12457 -0.00008 0.00068 -0.00962 -0.00894 -1.13351 D21 0.95825 -0.00003 0.00079 -0.00926 -0.00847 0.94978 D22 -1.11146 0.00016 0.00060 -0.00516 -0.00456 -1.11602 D23 0.99786 0.00015 0.00046 -0.00486 -0.00440 0.99345 D24 3.08068 0.00020 0.00057 -0.00451 -0.00394 3.07674 D25 1.09638 -0.00019 0.00094 -0.01250 -0.01156 1.08481 D26 -3.07749 -0.00020 0.00079 -0.01220 -0.01141 -3.08890 D27 -0.99467 -0.00016 0.00091 -0.01185 -0.01094 -1.00561 D28 -2.94792 -0.00004 0.00132 -0.01012 -0.00880 -2.95671 D29 1.32070 -0.00022 0.00134 -0.01262 -0.01127 1.30943 D30 -0.89774 0.00005 0.00144 -0.00808 -0.00665 -0.90439 D31 -0.95781 -0.00016 0.00027 -0.01936 -0.01908 -0.97689 D32 -3.02165 -0.00006 0.00006 -0.01762 -0.01756 -3.03921 D33 1.21304 -0.00019 0.00066 -0.02056 -0.01990 1.19315 D34 1.15354 -0.00010 -0.00082 -0.01231 -0.01313 1.14041 D35 -0.91030 -0.00001 -0.00103 -0.01057 -0.01160 -0.92190 D36 -2.95879 -0.00014 -0.00043 -0.01351 -0.01394 -2.97273 D37 -3.12077 0.00008 -0.00049 -0.01116 -0.01164 -3.13241 D38 1.09858 0.00017 -0.00070 -0.00942 -0.01012 1.08845 D39 -0.94992 0.00005 -0.00010 -0.01236 -0.01246 -0.96238 D40 1.05374 0.00007 0.00011 0.00184 0.00195 1.05569 D41 -3.13924 0.00007 0.00004 0.00213 0.00217 -3.13707 D42 -1.02850 0.00006 0.00006 0.00191 0.00197 -1.02654 D43 -1.06017 0.00002 -0.00003 0.00234 0.00231 -1.05786 D44 1.03003 0.00002 -0.00009 0.00263 0.00253 1.03257 D45 3.14077 0.00000 -0.00007 0.00240 0.00233 -3.14008 D46 -3.07263 -0.00006 -0.00009 0.00206 0.00197 -3.07066 D47 -0.98243 -0.00006 -0.00015 0.00235 0.00220 -0.98023 D48 1.12831 -0.00007 -0.00013 0.00213 0.00199 1.13030 D49 -1.64234 0.00069 0.00212 0.08719 0.08931 -1.55303 Item Value Threshold Converged? Maximum Force 0.002386 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.151371 0.001800 NO RMS Displacement 0.025194 0.001200 NO Predicted change in Energy=-6.255235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068428 -1.316933 -0.663703 2 1 0 1.968369 -2.317681 -0.244383 3 1 0 1.896093 -1.371653 -1.738628 4 1 0 3.085600 -0.967165 -0.493655 5 6 0 1.069763 -0.368864 -0.003881 6 6 0 -0.354867 -0.857562 -0.322465 7 1 0 -0.418368 -1.897514 0.009647 8 1 0 -0.478819 -0.859021 -1.408591 9 6 0 -1.540707 -0.112087 0.290249 10 1 0 -1.463723 -0.071174 1.385884 11 6 0 -2.870015 -0.840563 -0.028387 12 1 0 -2.822554 -1.842236 0.396571 13 1 0 -3.712770 -0.306718 0.404170 14 1 0 -3.006789 -0.916040 -1.106105 15 6 0 1.340041 -0.263731 1.492152 16 1 0 0.706383 0.482603 1.964723 17 1 0 1.162905 -1.228167 1.970359 18 1 0 2.377760 0.021532 1.661285 19 8 0 1.363250 0.870077 -0.667453 20 8 0 0.707220 1.956549 -0.032657 21 1 0 -0.144577 1.979519 -0.492503 22 8 0 -1.725306 1.154427 -0.194237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089650 0.000000 3 H 1.090026 1.770017 0.000000 4 H 1.088987 1.770377 1.768755 0.000000 5 C 1.526935 2.159449 2.167431 2.159037 0.000000 6 C 2.489944 2.745080 2.708621 3.446466 1.539445 7 H 2.640952 2.436716 2.947834 3.660144 2.133422 8 H 2.693141 3.077628 2.451923 3.681560 2.147457 9 C 3.922694 4.179005 4.185026 4.769525 2.639507 10 H 4.269521 4.414047 4.768877 5.003179 2.904930 11 C 5.001877 5.063446 5.091441 5.975102 3.967991 12 H 5.032080 4.856934 5.200592 6.038587 4.181067 13 H 5.965160 6.061347 6.097952 6.889130 4.800311 14 H 5.110211 5.240167 4.964466 6.123309 4.258236 15 C 2.507488 2.762075 3.460437 2.735914 1.523882 16 H 3.464407 3.783430 4.309116 3.715659 2.175417 17 H 2.786778 2.596323 3.783482 3.136278 2.155157 18 H 2.700508 3.044845 3.705721 2.474333 2.153146 19 O 2.297890 3.272148 2.541002 2.524312 1.435770 20 O 3.600943 4.461431 3.924371 3.797014 2.353680 21 H 3.974078 4.795000 4.116736 4.372298 2.688545 22 O 4.551970 5.069643 4.677687 5.266462 3.188897 6 7 8 9 10 6 C 0.000000 7 H 1.093541 0.000000 8 H 1.093177 1.758841 0.000000 9 C 1.528845 2.127470 2.138123 0.000000 10 H 2.183214 2.514421 3.065914 1.099098 0.000000 11 C 2.532339 2.670049 2.761000 1.548957 2.137704 12 H 2.752467 2.435749 3.117437 2.155887 2.441683 13 H 3.479503 3.679587 3.748277 2.183739 2.465249 14 H 2.765900 2.984647 2.546641 2.178426 3.050387 15 C 2.553073 2.821183 3.475188 3.125104 2.812377 16 H 2.855437 3.279077 3.818888 2.864774 2.313241 17 H 2.774531 2.606309 3.774762 3.373117 2.929065 18 H 3.489314 3.772132 4.284805 4.153549 3.852458 19 O 2.460828 3.360385 2.632923 3.211666 3.618553 20 O 3.021794 4.015289 3.350719 3.071921 3.291947 21 H 2.849941 3.918993 3.001374 2.633761 3.077958 22 O 2.437755 3.326260 2.661270 1.368526 2.016757 11 12 13 14 15 11 C 0.000000 12 H 1.089123 0.000000 13 H 1.087351 1.774925 0.000000 14 H 1.088981 1.774772 1.774997 0.000000 15 C 4.513241 4.584667 5.168796 5.106014 0.000000 16 H 4.302776 4.507479 4.752606 5.017353 1.087133 17 H 4.517706 4.328715 5.203290 5.191185 1.090961 18 H 5.580084 5.667132 6.227570 6.126243 1.089422 19 O 4.610339 5.099974 5.319699 4.741294 2.439253 20 O 4.540976 5.203297 4.984928 4.816422 2.766794 21 H 3.949213 4.750560 4.331617 4.117405 3.342920 22 O 2.306047 3.245458 2.538316 2.600103 3.775107 16 17 18 19 20 16 H 0.000000 17 H 1.770643 0.000000 18 H 1.760159 1.770069 0.000000 19 O 2.740430 3.376510 2.678111 0.000000 20 O 2.482346 3.789741 3.066665 1.419072 0.000000 21 H 3.000474 4.250229 3.851584 1.880163 0.968268 22 O 3.320477 4.324812 4.643443 3.137509 2.566455 21 22 21 H 0.000000 22 O 1.807884 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 6 0 2.068318 -1.315598 -0.654988 2 1 0 1.965705 -2.317820 -0.239825 3 1 0 1.901129 -1.366286 -1.730922 4 1 0 3.084847 -0.967019 -0.478767 5 6 0 1.066997 -0.369400 0.003494 6 6 0 -0.356345 -0.856139 -0.323730 7 1 0 -0.422001 -1.897266 0.004258 8 1 0 -0.475069 -0.853551 -1.410438 9 6 0 -1.544720 -0.112258 0.286000 10 1 0 -1.472989 -0.075401 1.382136 11 6 0 -2.872870 -0.838826 -0.041695 12 1 0 -2.827991 -1.842074 0.379812 13 1 0 -3.717410 -0.306102 0.388757 14 1 0 -3.004496 -0.910278 -1.120328 15 6 0 1.330128 -0.269897 1.501185 16 1 0 0.694603 0.475051 1.973434 17 1 0 1.150176 -1.235980 1.974995 18 1 0 2.367173 0.014169 1.676352 19 8 0 1.364338 0.871800 -0.654114 20 8 0 0.705843 1.956303 -0.018502 21 1 0 -0.143718 1.981429 -0.482353 22 8 0 -1.726307 1.156125 -0.194722 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3072656 1.2013516 0.9781971 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 513.2763080456 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 = 513.2615530456 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002372 -0.000759 -0.004775 Ang= 0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 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) = -462.013041005 A.U. after 18 cycles NFock= 18 Conv=0.72D-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 6 -0.000499714 0.000122120 0.000189207 2 1 -0.000037677 0.000070214 0.000028489 3 1 -0.000025926 0.000062169 0.000170495 4 1 -0.000216668 0.000059593 0.000061579 5 6 0.000543331 0.000119649 0.000055120 6 6 0.000143206 -0.000244955 -0.000141706 7 1 -0.000005861 0.000241944 0.000073724 8 1 0.000054233 -0.000044799 0.000101993 9 6 -0.000091984 -0.000936225 -0.000233338 10 1 -0.000206668 0.000195741 -0.000161052 11 6 0.000059797 -0.000052504 0.000078377 12 1 0.000143589 0.000183849 -0.000054590 13 1 0.000206851 0.000019635 -0.000014028 14 1 0.000103429 0.000057512 0.000162238 15 6 -0.000081343 -0.000394567 -0.000116574 16 1 0.000017900 -0.000058370 -0.000204731 17 1 0.000025344 0.000055553 -0.000069866 18 1 -0.000146786 -0.000036041 -0.000120031 19 8 -0.000736104 0.000344639 0.000363689 20 8 0.003264236 -0.000013701 0.001100457 21 1 -0.001031874 0.000881252 -0.001824627 22 8 -0.001481311 -0.000632708 0.000555175 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264236 RMS 0.000591456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005676809 RMS 0.001039932 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 1.57D-04 DEPred=-6.26D-05 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.11D-01 DXMaxT set to 9.76D-02 ITU= -1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76860. Iteration 1 RMS(Cart)= 0.01924935 RMS(Int)= 0.00046864 Iteration 2 RMS(Cart)= 0.00046559 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 -0.00005 -0.00065 0.00000 -0.00065 2.05849 R2 2.05985 -0.00017 -0.00095 0.00000 -0.00095 2.05890 R3 2.05789 -0.00017 -0.00095 0.00000 -0.00095 2.05694 R4 2.88549 -0.00090 -0.00151 0.00000 -0.00151 2.88398 R5 2.90913 0.00130 -0.00191 0.00000 -0.00191 2.90722 R6 2.87972 -0.00056 -0.00223 0.00000 -0.00223 2.87749 R7 2.71321 0.00152 0.00138 0.00000 0.00138 2.71459 R8 2.06649 -0.00021 -0.00071 0.00000 -0.00071 2.06579 R9 2.06581 -0.00011 -0.00105 0.00000 -0.00105 2.06476 R10 2.88910 0.00055 -0.00153 0.00000 -0.00153 2.88757 R11 2.07699 -0.00017 -0.00144 0.00000 -0.00144 2.07555 R12 2.92710 -0.00058 -0.00251 0.00000 -0.00251 2.92459 R13 2.58614 -0.00058 0.00026 0.00000 0.00026 2.58640 R14 2.05814 -0.00018 -0.00092 0.00000 -0.00092 2.05723 R15 2.05480 -0.00016 -0.00081 0.00000 -0.00081 2.05399 R16 2.05788 -0.00018 -0.00097 0.00000 -0.00097 2.05690 R17 2.05438 -0.00014 -0.00106 0.00000 -0.00106 2.05332 R18 2.06162 -0.00008 -0.00083 0.00000 -0.00083 2.06079 R19 2.05871 -0.00017 -0.00097 0.00000 -0.00097 2.05774 R20 2.68166 -0.00069 0.00217 0.00000 0.00217 2.68383 R21 1.82976 0.00179 -0.00114 0.00000 -0.00114 1.82862 A1 1.89533 0.00008 0.00004 0.00000 0.00004 1.89537 A2 1.89722 0.00011 0.00021 0.00000 0.00021 1.89744 A3 1.92185 -0.00004 0.00029 0.00000 0.00029 1.92214 A4 1.89419 0.00012 0.00052 0.00000 0.00052 1.89471 A5 1.93254 -0.00005 -0.00060 0.00000 -0.00060 1.93194 A6 1.92197 -0.00020 -0.00044 0.00000 -0.00044 1.92153 A7 1.89518 -0.00120 -0.00211 0.00000 -0.00211 1.89307 A8 1.92950 0.00088 -0.00112 0.00000 -0.00112 1.92838 A9 1.77458 -0.00109 -0.00158 0.00000 -0.00158 1.77300 A10 1.97056 -0.00059 0.00007 0.00000 0.00007 1.97063 A11 1.94706 0.00243 0.00329 0.00000 0.00329 1.95035 A12 1.93686 -0.00048 0.00114 0.00000 0.00114 1.93800 A13 1.86793 -0.00156 -0.00301 0.00000 -0.00302 1.86492 A14 1.88701 -0.00112 0.00170 0.00000 0.00170 1.88871 A15 2.07153 0.00446 0.00325 0.00000 0.00325 2.07478 A16 1.86909 0.00064 0.00006 0.00000 0.00006 1.86915 A17 1.87230 -0.00181 -0.00338 0.00000 -0.00338 1.86891 A18 1.88692 -0.00085 0.00103 0.00000 0.00104 1.88796 A19 1.94263 0.00007 -0.00010 0.00000 -0.00010 1.94253 A20 1.93252 -0.00086 -0.00083 0.00000 -0.00083 1.93170 A21 1.99765 0.00163 0.00116 0.00000 0.00116 1.99880 A22 1.85738 0.00017 0.00142 0.00000 0.00142 1.85880 A23 1.90488 -0.00035 -0.00015 0.00000 -0.00015 1.90473 A24 1.82003 -0.00080 -0.00154 0.00000 -0.00154 1.81849 A25 1.89112 -0.00017 -0.00018 0.00000 -0.00018 1.89094 A26 1.93095 -0.00014 -0.00009 0.00000 -0.00009 1.93086 A27 1.92193 -0.00008 -0.00023 0.00000 -0.00023 1.92170 A28 1.90720 0.00016 -0.00001 0.00000 -0.00001 1.90719 A29 1.90485 0.00011 0.00021 0.00000 0.00021 1.90506 A30 1.90750 0.00012 0.00029 0.00000 0.00029 1.90779 A31 1.95060 -0.00021 0.00008 0.00000 0.00008 1.95068 A32 1.91829 0.00002 -0.00077 0.00000 -0.00077 1.91752 A33 1.91710 -0.00010 -0.00039 0.00000 -0.00039 1.91671 A34 1.89834 0.00011 0.00028 0.00000 0.00028 1.89862 A35 1.88384 0.00013 0.00055 0.00000 0.00055 1.88439 A36 1.89451 0.00006 0.00029 0.00000 0.00029 1.89480 A37 1.93844 0.00568 0.00413 0.00000 0.00413 1.94257 A38 1.78483 -0.00008 0.00121 0.00000 0.00121 1.78604 D1 -1.09649 0.00089 0.00556 0.00000 0.00556 -1.09094 D2 1.07425 -0.00009 0.00347 0.00000 0.00347 1.07772 D3 3.13187 -0.00084 0.00346 0.00000 0.00347 3.13533 D4 0.99981 0.00092 0.00541 0.00000 0.00541 1.00522 D5 -3.11263 -0.00006 0.00333 0.00000 0.00333 -3.10931 D6 -1.05501 -0.00081 0.00332 0.00000 0.00332 -1.05169 D7 3.09477 0.00091 0.00539 0.00000 0.00539 3.10016 D8 -1.01767 -0.00007 0.00330 0.00000 0.00330 -1.01437 D9 1.03995 -0.00082 0.00330 0.00000 0.00330 1.04325 D10 0.96701 -0.00019 -0.00635 0.00000 -0.00635 0.96066 D11 -1.04118 0.00041 -0.00573 0.00000 -0.00573 -1.04690 D12 3.08653 -0.00081 -0.01112 0.00000 -0.01112 3.07541 D13 -1.17916 -0.00004 -0.00345 0.00000 -0.00345 -1.18262 D14 3.09583 0.00055 -0.00283 0.00000 -0.00283 3.09300 D15 0.94035 -0.00067 -0.00822 0.00000 -0.00822 0.93213 D16 2.90867 -0.00090 -0.00771 0.00000 -0.00771 2.90096 D17 0.90048 -0.00030 -0.00709 0.00000 -0.00709 0.89339 D18 -1.25500 -0.00152 -0.01248 0.00000 -0.01248 -1.26747 D19 3.04021 0.00007 0.00699 0.00000 0.00699 3.04720 D20 -1.13351 0.00008 0.00687 0.00000 0.00687 -1.12664 D21 0.94978 0.00010 0.00651 0.00000 0.00651 0.95629 D22 -1.11602 -0.00126 0.00350 0.00000 0.00350 -1.11252 D23 0.99345 -0.00124 0.00339 0.00000 0.00339 0.99684 D24 3.07674 -0.00122 0.00302 0.00000 0.00302 3.07977 D25 1.08481 0.00116 0.00889 0.00000 0.00889 1.09370 D26 -3.08890 0.00117 0.00877 0.00000 0.00877 -3.08013 D27 -1.00561 0.00119 0.00841 0.00000 0.00841 -0.99720 D28 -2.95671 0.00050 0.00676 0.00000 0.00676 -2.94995 D29 1.30943 0.00144 0.00867 0.00000 0.00866 1.31810 D30 -0.90439 0.00071 0.00511 0.00000 0.00511 -0.89928 D31 -0.97689 0.00037 0.01467 0.00000 0.01467 -0.96223 D32 -3.03921 0.00067 0.01350 0.00000 0.01350 -3.02571 D33 1.19315 0.00123 0.01529 0.00000 0.01529 1.20844 D34 1.14041 -0.00012 0.01009 0.00000 0.01009 1.15050 D35 -0.92190 0.00018 0.00892 0.00000 0.00892 -0.91298 D36 -2.97273 0.00074 0.01071 0.00000 0.01071 -2.96202 D37 -3.13241 -0.00071 0.00895 0.00000 0.00895 -3.12346 D38 1.08845 -0.00042 0.00778 0.00000 0.00778 1.09624 D39 -0.96238 0.00014 0.00957 0.00000 0.00957 -0.95280 D40 1.05569 -0.00044 -0.00150 0.00000 -0.00150 1.05419 D41 -3.13707 -0.00044 -0.00167 0.00000 -0.00167 -3.13874 D42 -1.02654 -0.00043 -0.00151 0.00000 -0.00151 -1.02805 D43 -1.05786 -0.00014 -0.00178 0.00000 -0.00178 -1.05963 D44 1.03257 -0.00014 -0.00195 0.00000 -0.00195 1.03062 D45 -3.14008 -0.00013 -0.00179 0.00000 -0.00179 3.14131 D46 -3.07066 0.00054 -0.00152 0.00000 -0.00152 -3.07217 D47 -0.98023 0.00055 -0.00169 0.00000 -0.00169 -0.98192 D48 1.13030 0.00055 -0.00153 0.00000 -0.00153 1.12877 D49 -1.55303 -0.00249 -0.06865 0.00000 -0.06865 -1.62168 Item Value Threshold Converged? Maximum Force 0.005677 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.116536 0.001800 NO RMS Displacement 0.019347 0.001200 NO Predicted change in Energy=-2.322622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062189 -1.318648 -0.660707 2 1 0 1.953282 -2.320041 -0.246053 3 1 0 1.895017 -1.367846 -1.736204 4 1 0 3.080086 -0.976111 -0.483633 5 6 0 1.066785 -0.366807 -0.003243 6 6 0 -0.357118 -0.851393 -0.326430 7 1 0 -0.419262 -1.892756 0.000243 8 1 0 -0.481101 -0.847385 -1.411987 9 6 0 -1.545111 -0.115473 0.291622 10 1 0 -1.462613 -0.073051 1.386032 11 6 0 -2.868484 -0.854403 -0.021135 12 1 0 -2.810039 -1.855728 0.402024 13 1 0 -3.713259 -0.328743 0.416404 14 1 0 -3.009723 -0.929402 -1.097789 15 6 0 1.333547 -0.266486 1.492552 16 1 0 0.698203 0.476932 1.966161 17 1 0 1.156518 -1.232708 1.966172 18 1 0 2.370209 0.019061 1.664361 19 8 0 1.370841 0.871140 -0.665484 20 8 0 0.728306 1.967179 -0.030758 21 1 0 -0.096604 2.041187 -0.531174 22 8 0 -1.744353 1.149079 -0.192584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089305 0.000000 3 H 1.089523 1.769356 0.000000 4 H 1.088486 1.769825 1.768270 0.000000 5 C 1.526135 2.158693 2.165918 2.157640 0.000000 6 C 2.486587 2.738857 2.706714 3.443057 1.538432 7 H 2.631359 2.423262 2.940521 3.649632 2.129993 8 H 2.693480 3.074791 2.453962 3.682454 2.147432 9 C 3.920098 4.169888 4.185092 4.768036 2.640476 10 H 4.262028 4.402386 4.764297 4.994726 2.900730 11 C 4.993607 5.044612 5.088813 5.967764 3.965402 12 H 5.015621 4.829578 5.191107 6.020938 4.172636 13 H 5.957842 6.042666 6.096410 6.883218 4.798581 14 H 5.105570 5.224055 4.965509 6.120878 4.258223 15 C 2.504893 2.761142 3.457327 2.731168 1.522705 16 H 3.461936 3.780499 4.306168 3.712977 2.174006 17 H 2.779949 2.590572 3.777728 3.125301 2.153238 18 H 2.700052 3.048755 3.703129 2.471472 2.151444 19 O 2.296336 3.270901 2.536584 2.523277 1.436498 20 O 3.601769 4.463986 3.923283 3.794591 2.358562 21 H 3.995705 4.827384 4.127973 4.381519 2.725917 22 O 4.560546 5.070519 4.686436 5.279806 3.199415 6 7 8 9 10 6 C 0.000000 7 H 1.093167 0.000000 8 H 1.092622 1.758129 0.000000 9 C 1.528036 2.123952 2.137778 0.000000 10 H 2.181848 2.514025 3.064616 1.098335 0.000000 11 C 2.529856 2.660323 2.762990 1.547628 2.137079 12 H 2.748846 2.424585 3.119510 2.154233 2.441673 13 H 3.476873 3.670115 3.749513 2.182183 2.463933 14 H 2.763583 2.973922 2.549387 2.176702 3.048976 15 C 2.551305 2.818524 3.473721 3.122772 2.804865 16 H 2.852039 3.275513 3.815293 2.861378 2.303943 17 H 2.773539 2.604539 3.773888 3.369144 2.922536 18 H 3.487011 3.769016 4.283061 4.151173 3.844017 19 O 2.463315 3.359581 2.634442 3.223699 3.623352 20 O 3.034784 4.027030 3.360391 3.099966 3.312092 21 H 2.911496 3.982766 3.044260 2.725132 3.164121 22 O 2.438078 3.323524 2.658688 1.368665 2.016187 11 12 13 14 15 11 C 0.000000 12 H 1.088637 0.000000 13 H 1.086925 1.774175 0.000000 14 H 1.088465 1.774089 1.774411 0.000000 15 C 4.504881 4.569928 5.160641 5.100325 0.000000 16 H 4.294538 4.493950 4.744666 5.011415 1.086572 17 H 4.504792 4.309094 5.189766 5.180484 1.090523 18 H 5.572050 5.651840 6.219883 6.121496 1.088909 19 O 4.622181 5.104423 5.334630 4.755858 2.439816 20 O 4.571467 5.227025 5.019832 4.847844 2.770568 21 H 4.040780 4.839373 4.426586 4.199013 3.386171 22 O 2.303695 3.243164 2.536024 2.596275 3.783777 16 17 18 19 20 16 H 0.000000 17 H 1.770007 0.000000 18 H 1.759640 1.769481 0.000000 19 O 2.744704 3.376052 2.674500 0.000000 20 O 2.491872 3.796100 3.060136 1.420221 0.000000 21 H 3.052097 4.304120 3.872277 1.881607 0.967662 22 O 3.328369 4.329918 4.653472 3.163118 2.609505 21 22 21 H 0.000000 22 O 1.904094 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 6 0 2.053385 -1.330357 -0.655033 2 1 0 1.933871 -2.333694 -0.248073 3 1 0 1.892368 -1.370707 -1.731837 4 1 0 3.072920 -0.997338 -0.469430 5 6 0 1.061721 -0.375062 0.003074 6 6 0 -0.364057 -0.845807 -0.332080 7 1 0 -0.436599 -1.888880 -0.013095 8 1 0 -0.481396 -0.833236 -1.418310 9 6 0 -1.549805 -0.104583 0.283942 10 1 0 -1.473628 -0.070451 1.379101 11 6 0 -2.877177 -0.830547 -0.041959 12 1 0 -2.829399 -1.835234 0.374515 13 1 0 -3.720325 -0.301102 0.394153 14 1 0 -3.012463 -0.896900 -1.119944 15 6 0 1.320177 -0.287325 1.501117 16 1 0 0.687990 0.457914 1.976087 17 1 0 1.132470 -1.255351 1.966876 18 1 0 2.358048 -0.011409 1.681169 19 8 0 1.379793 0.864954 -0.648628 20 8 0 0.742283 1.961730 -0.010119 21 1 0 -0.078942 2.045917 -0.514968 22 8 0 -1.735874 1.164885 -0.192579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2968190 1.1981067 0.9740453 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 512.5622151815 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 = 512.5474667667 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000538 -0.000176 -0.001125 Ang= 0.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001835 0.000582 0.003650 Ang= -0.47 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) = -462.013212723 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 6 -0.000198579 0.000190519 0.000032363 2 1 -0.000064494 -0.000079352 0.000131370 3 1 -0.000011327 -0.000011250 -0.000170135 4 1 0.000145311 0.000092035 0.000019495 5 6 -0.000021086 0.000638032 -0.000176558 6 6 -0.000154075 -0.000364387 0.000033407 7 1 0.000032292 -0.000115305 -0.000010540 8 1 0.000045154 0.000006274 -0.000231962 9 6 0.000224920 0.000563361 -0.000236278 10 1 -0.000128621 -0.000027448 0.000315379 11 6 -0.000078675 -0.000141265 0.000069515 12 1 0.000070879 -0.000133779 0.000068220 13 1 -0.000050576 0.000135746 0.000060160 14 1 -0.000012951 -0.000007090 -0.000188136 15 6 -0.000037994 -0.000110288 -0.000093208 16 1 -0.000195479 0.000243662 0.000009543 17 1 -0.000053625 -0.000131089 0.000107558 18 1 0.000183578 0.000030471 0.000009789 19 8 -0.000488433 0.000519936 0.000151181 20 8 0.001329038 -0.000663445 0.000618214 21 1 -0.000444337 -0.000401919 -0.000681073 22 8 -0.000090919 -0.000233420 0.000161697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329038 RMS 0.000294087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001249405 RMS 0.000220466 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 Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00238 0.00284 0.00312 0.00336 Eigenvalues --- 0.01374 0.02290 0.03175 0.04416 0.04621 Eigenvalues --- 0.04843 0.05487 0.05510 0.05553 0.05571 Eigenvalues --- 0.05629 0.05708 0.05794 0.06078 0.08101 Eigenvalues --- 0.09079 0.09271 0.12889 0.15933 0.15970 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16049 0.16512 0.16833 Eigenvalues --- 0.18195 0.23398 0.25176 0.26640 0.28323 Eigenvalues --- 0.28678 0.29062 0.29836 0.32859 0.33476 Eigenvalues --- 0.33793 0.33964 0.34090 0.34177 0.34188 Eigenvalues --- 0.34226 0.34277 0.34310 0.34419 0.34496 Eigenvalues --- 0.35874 0.38137 0.46435 0.48127 0.54511 RFO step: Lambda=-3.49006926D-05 EMin= 2.28990080D-03 Quartic linear search produced a step of 0.01962. Iteration 1 RMS(Cart)= 0.01550330 RMS(Int)= 0.00010839 Iteration 2 RMS(Cart)= 0.00013398 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05849 0.00013 0.00000 0.00062 0.00063 2.05911 R2 2.05890 0.00017 0.00001 0.00088 0.00088 2.05978 R3 2.05694 0.00017 0.00001 0.00086 0.00087 2.05781 R4 2.88398 -0.00021 0.00001 0.00034 0.00035 2.88433 R5 2.90722 0.00022 0.00001 0.00195 0.00197 2.90918 R6 2.87749 0.00002 0.00001 0.00141 0.00142 2.87891 R7 2.71459 -0.00043 -0.00001 -0.00145 -0.00146 2.71313 R8 2.06579 0.00010 0.00000 0.00058 0.00059 2.06637 R9 2.06476 0.00023 0.00001 0.00105 0.00106 2.06582 R10 2.88757 0.00023 0.00001 0.00154 0.00155 2.88912 R11 2.07555 0.00030 0.00001 0.00148 0.00149 2.07704 R12 2.92459 0.00013 0.00001 0.00189 0.00191 2.92650 R13 2.58640 -0.00026 0.00000 -0.00076 -0.00076 2.58564 R14 2.05723 0.00015 0.00001 0.00081 0.00081 2.05804 R15 2.05399 0.00013 0.00000 0.00070 0.00070 2.05469 R16 2.05690 0.00019 0.00001 0.00091 0.00092 2.05782 R17 2.05332 0.00028 0.00001 0.00114 0.00114 2.05447 R18 2.06079 0.00017 0.00000 0.00081 0.00082 2.06161 R19 2.05774 0.00018 0.00001 0.00091 0.00091 2.05865 R20 2.68383 -0.00125 -0.00001 -0.00382 -0.00383 2.68000 R21 1.82862 0.00070 0.00001 0.00180 0.00181 1.83043 A1 1.89537 0.00006 0.00000 0.00028 0.00028 1.89565 A2 1.89744 0.00007 0.00000 0.00005 0.00005 1.89749 A3 1.92214 -0.00014 0.00000 -0.00071 -0.00071 1.92143 A4 1.89471 0.00000 0.00000 -0.00028 -0.00029 1.89443 A5 1.93194 0.00005 0.00000 0.00063 0.00063 1.93257 A6 1.92153 -0.00003 0.00000 0.00004 0.00004 1.92157 A7 1.89307 -0.00010 0.00001 0.00006 0.00008 1.89315 A8 1.92838 0.00021 0.00001 0.00049 0.00049 1.92888 A9 1.77300 -0.00014 0.00001 -0.00020 -0.00019 1.77281 A10 1.97063 -0.00017 0.00000 -0.00083 -0.00083 1.96979 A11 1.95035 0.00033 -0.00002 0.00129 0.00127 1.95163 A12 1.93800 -0.00012 -0.00001 -0.00070 -0.00071 1.93729 A13 1.86492 -0.00003 0.00002 0.00058 0.00060 1.86552 A14 1.88871 -0.00004 -0.00001 -0.00066 -0.00067 1.88804 A15 2.07478 0.00000 -0.00002 -0.00118 -0.00120 2.07358 A16 1.86915 -0.00001 0.00000 -0.00033 -0.00033 1.86882 A17 1.86891 -0.00003 0.00002 0.00076 0.00078 1.86969 A18 1.88796 0.00011 -0.00001 0.00088 0.00088 1.88884 A19 1.94253 0.00010 0.00000 0.00054 0.00054 1.94308 A20 1.93170 -0.00018 0.00000 -0.00003 -0.00003 1.93167 A21 1.99880 0.00017 -0.00001 0.00095 0.00094 1.99974 A22 1.85880 -0.00007 -0.00001 -0.00238 -0.00239 1.85641 A23 1.90473 -0.00005 0.00000 -0.00036 -0.00036 1.90437 A24 1.81849 0.00000 0.00001 0.00105 0.00106 1.81955 A25 1.89094 -0.00007 0.00000 -0.00017 -0.00016 1.89078 A26 1.93086 -0.00011 0.00000 -0.00040 -0.00040 1.93046 A27 1.92170 0.00001 0.00000 0.00011 0.00011 1.92182 A28 1.90719 0.00009 0.00000 0.00044 0.00044 1.90763 A29 1.90506 0.00003 0.00000 0.00003 0.00003 1.90509 A30 1.90779 0.00004 0.00000 0.00000 -0.00001 1.90778 A31 1.95068 -0.00019 0.00000 -0.00091 -0.00091 1.94977 A32 1.91752 0.00009 0.00000 0.00091 0.00091 1.91843 A33 1.91671 -0.00001 0.00000 0.00022 0.00022 1.91693 A34 1.89862 0.00005 0.00000 0.00002 0.00002 1.89864 A35 1.88439 0.00007 0.00000 -0.00025 -0.00025 1.88413 A36 1.89480 0.00000 0.00000 0.00001 0.00001 1.89480 A37 1.94257 -0.00067 -0.00002 -0.00241 -0.00243 1.94014 A38 1.78604 -0.00105 -0.00001 -0.00447 -0.00448 1.78156 D1 -1.09094 0.00011 -0.00003 -0.00460 -0.00463 -1.09556 D2 1.07772 -0.00003 -0.00002 -0.00528 -0.00530 1.07242 D3 3.13533 -0.00015 -0.00002 -0.00598 -0.00600 3.12933 D4 1.00522 0.00012 -0.00003 -0.00431 -0.00434 1.00088 D5 -3.10931 -0.00002 -0.00002 -0.00499 -0.00501 -3.11432 D6 -1.05169 -0.00014 -0.00002 -0.00570 -0.00572 -1.05741 D7 3.10016 0.00013 -0.00003 -0.00423 -0.00427 3.09590 D8 -1.01437 -0.00001 -0.00002 -0.00491 -0.00493 -1.01930 D9 1.04325 -0.00013 -0.00002 -0.00562 -0.00564 1.03761 D10 0.96066 0.00000 0.00004 -0.02437 -0.02433 0.93633 D11 -1.04690 0.00004 0.00003 -0.02396 -0.02392 -1.07083 D12 3.07541 -0.00007 0.00007 -0.02368 -0.02362 3.05179 D13 -1.18262 -0.00009 0.00002 -0.02447 -0.02445 -1.20707 D14 3.09300 -0.00004 0.00002 -0.02406 -0.02405 3.06895 D15 0.93213 -0.00015 0.00005 -0.02379 -0.02374 0.90839 D16 2.90096 -0.00006 0.00005 -0.02391 -0.02386 2.87710 D17 0.89339 -0.00002 0.00004 -0.02350 -0.02346 0.86994 D18 -1.26747 -0.00013 0.00007 -0.02323 -0.02316 -1.29063 D19 3.04720 -0.00004 -0.00004 -0.00787 -0.00791 3.03929 D20 -1.12664 -0.00004 -0.00004 -0.00782 -0.00786 -1.13449 D21 0.95629 0.00000 -0.00004 -0.00711 -0.00715 0.94914 D22 -1.11252 -0.00013 -0.00002 -0.00801 -0.00803 -1.12055 D23 0.99684 -0.00014 -0.00002 -0.00796 -0.00798 0.98885 D24 3.07977 -0.00010 -0.00002 -0.00726 -0.00728 3.07249 D25 1.09370 0.00008 -0.00005 -0.00750 -0.00756 1.08614 D26 -3.08013 0.00007 -0.00005 -0.00745 -0.00751 -3.08764 D27 -0.99720 0.00012 -0.00005 -0.00675 -0.00680 -1.00400 D28 -2.94995 0.00007 -0.00004 0.00368 0.00364 -2.94631 D29 1.31810 0.00013 -0.00005 0.00318 0.00313 1.32122 D30 -0.89928 0.00018 -0.00003 0.00383 0.00380 -0.89548 D31 -0.96223 -0.00005 -0.00009 -0.00604 -0.00613 -0.96836 D32 -3.02571 0.00009 -0.00008 -0.00339 -0.00347 -3.02918 D33 1.20844 0.00010 -0.00009 -0.00534 -0.00543 1.20300 D34 1.15050 -0.00011 -0.00006 -0.00545 -0.00551 1.14499 D35 -0.91298 0.00002 -0.00005 -0.00280 -0.00285 -0.91583 D36 -2.96202 0.00004 -0.00006 -0.00475 -0.00481 -2.96683 D37 -3.12346 -0.00008 -0.00005 -0.00501 -0.00506 -3.12853 D38 1.09624 0.00005 -0.00005 -0.00236 -0.00241 1.09383 D39 -0.95280 0.00006 -0.00006 -0.00431 -0.00437 -0.95717 D40 1.05419 -0.00004 0.00001 0.00063 0.00064 1.05483 D41 -3.13874 -0.00004 0.00001 0.00082 0.00083 -3.13791 D42 -1.02805 -0.00004 0.00001 0.00063 0.00064 -1.02741 D43 -1.05963 -0.00002 0.00001 0.00147 0.00148 -1.05816 D44 1.03062 -0.00002 0.00001 0.00166 0.00167 1.03229 D45 3.14131 -0.00003 0.00001 0.00147 0.00148 -3.14039 D46 -3.07217 0.00007 0.00001 0.00240 0.00241 -3.06976 D47 -0.98192 0.00007 0.00001 0.00260 0.00261 -0.97931 D48 1.12877 0.00006 0.00001 0.00241 0.00241 1.13119 D49 -1.62168 0.00003 0.00041 0.01415 0.01456 -1.60712 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.071128 0.001800 NO RMS Displacement 0.015508 0.001200 NO Predicted change in Energy=-1.757748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063013 -1.322609 -0.655753 2 1 0 1.952634 -2.320296 -0.231790 3 1 0 1.897298 -1.381440 -1.731465 4 1 0 3.081414 -0.979161 -0.480532 5 6 0 1.067485 -0.364362 -0.007414 6 6 0 -0.357447 -0.847476 -0.333212 7 1 0 -0.416299 -1.894634 -0.023876 8 1 0 -0.485041 -0.825776 -1.418706 9 6 0 -1.544312 -0.122948 0.302251 10 1 0 -1.460493 -0.103062 1.397993 11 6 0 -2.869407 -0.856489 -0.020736 12 1 0 -2.809790 -1.865708 0.384217 13 1 0 -3.713059 -0.338249 0.428588 14 1 0 -3.013556 -0.911978 -1.098677 15 6 0 1.327951 -0.256232 1.489711 16 1 0 0.697342 0.497742 1.954262 17 1 0 1.138634 -1.217181 1.970252 18 1 0 2.366912 0.020514 1.665053 19 8 0 1.378435 0.868586 -0.674094 20 8 0 0.739903 1.966752 -0.043553 21 1 0 -0.089858 2.030558 -0.539183 22 8 0 -1.744440 1.151046 -0.154944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089636 0.000000 3 H 1.089991 1.770180 0.000000 4 H 1.088944 1.770497 1.768840 0.000000 5 C 1.526321 2.158590 2.166885 2.158178 0.000000 6 C 2.487651 2.741525 2.706308 3.444533 1.539472 7 H 2.621730 2.415835 2.920951 3.644259 2.131577 8 H 2.705831 3.095904 2.466195 3.690976 2.148252 9 C 3.920427 4.164393 4.191000 4.768982 2.641146 10 H 4.256790 4.384263 4.764716 4.992528 2.904156 11 C 4.994925 5.043744 5.091526 5.969818 3.967553 12 H 5.012055 4.823567 5.183367 6.019970 4.176203 13 H 5.958839 6.038600 6.101654 6.884921 4.800456 14 H 5.112373 5.234301 4.973661 6.126605 4.259770 15 C 2.506091 2.759375 3.459223 2.734798 1.523456 16 H 3.462790 3.780995 4.307645 3.713929 2.174489 17 H 2.785946 2.593925 3.782230 3.136462 2.154885 18 H 2.698606 3.041222 3.704369 2.472529 2.152623 19 O 2.295717 3.270215 2.539659 2.520273 1.435727 20 O 3.597959 4.459253 3.924156 3.788408 2.354296 21 H 3.986499 4.816243 4.124568 4.372508 2.712538 22 O 4.567984 5.071930 4.707564 5.285136 3.197678 6 7 8 9 10 6 C 0.000000 7 H 1.093477 0.000000 8 H 1.093183 1.758617 0.000000 9 C 1.528857 2.125475 2.139559 0.000000 10 H 2.183561 2.514316 3.067184 1.099124 0.000000 11 C 2.531336 2.663737 2.764138 1.548638 2.136699 12 H 2.750543 2.428204 3.120328 2.155311 2.440341 13 H 3.478475 3.673648 3.751037 2.183067 2.463557 14 H 2.764962 2.977677 2.550145 2.178038 3.049543 15 C 2.552094 2.831556 3.474221 3.110903 2.794153 16 H 2.855649 3.297983 3.811383 2.852965 2.307954 17 H 2.771441 2.617882 3.778169 3.343318 2.885170 18 H 3.488353 3.777107 4.284789 4.144332 3.838701 19 O 2.464621 3.358458 2.626376 3.237104 3.646528 20 O 3.034463 4.030818 3.345108 3.115135 3.347228 21 H 2.897777 3.972309 3.014693 2.731490 3.191180 22 O 2.439185 3.325253 2.662894 1.368261 2.016191 11 12 13 14 15 11 C 0.000000 12 H 1.089066 0.000000 13 H 1.087297 1.775104 0.000000 14 H 1.088952 1.774851 1.775108 0.000000 15 C 4.501063 4.575306 5.152135 5.096905 0.000000 16 H 4.296074 4.511198 4.741118 5.007845 1.087177 17 H 4.489824 4.304201 5.166060 5.172249 1.090956 18 H 5.570463 5.656555 6.214790 6.120228 1.089392 19 O 4.631082 5.112496 5.347493 4.758179 2.439225 20 O 4.582393 5.241284 5.036350 4.846528 2.763758 21 H 4.041004 4.840618 4.435698 4.185638 3.369867 22 O 2.305159 3.244452 2.536527 2.599491 3.758312 16 17 18 19 20 16 H 0.000000 17 H 1.770864 0.000000 18 H 1.760356 1.770227 0.000000 19 O 2.740378 3.376463 2.677298 0.000000 20 O 2.480135 3.788382 3.058486 1.418194 0.000000 21 H 3.030920 4.284189 3.864538 1.877303 0.968619 22 O 3.292090 4.293842 4.636131 3.178309 2.617202 21 22 21 H 0.000000 22 O 1.912805 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 6 0 2.051273 -1.344202 -0.635868 2 1 0 1.924700 -2.341722 -0.216059 3 1 0 1.896910 -1.398132 -1.713524 4 1 0 3.071538 -1.013012 -0.448327 5 6 0 1.059658 -0.376339 0.004131 6 6 0 -0.367011 -0.842079 -0.338908 7 1 0 -0.441353 -1.889343 -0.033288 8 1 0 -0.482222 -0.815895 -1.425687 9 6 0 -1.552482 -0.105676 0.285407 10 1 0 -1.480677 -0.089799 1.382068 11 6 0 -2.882239 -0.822984 -0.054437 12 1 0 -2.838759 -1.833944 0.348222 13 1 0 -3.724838 -0.296297 0.386973 14 1 0 -3.014976 -0.873814 -1.134072 15 6 0 1.304623 -0.275377 1.504370 16 1 0 0.677582 0.484529 1.964061 17 1 0 1.098913 -1.235408 1.979982 18 1 0 2.344677 -0.011120 1.692068 19 8 0 1.392193 0.854786 -0.655464 20 8 0 0.759337 1.958490 -0.028883 21 1 0 -0.064052 2.033238 -0.533529 22 8 0 -1.732827 1.171806 -0.170285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2984003 1.1967155 0.9731197 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 512.4725405223 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 = 512.4577754557 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002081 0.001339 0.001954 Ang= 0.36 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) = -462.013220369 A.U. after 18 cycles NFock= 18 Conv=0.11D-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 6 -0.000128771 -0.000052509 0.000050989 2 1 0.000026012 0.000076067 -0.000024754 3 1 -0.000021125 0.000002615 0.000114756 4 1 -0.000164764 0.000016580 -0.000011712 5 6 0.000345930 -0.000090676 0.000229965 6 6 -0.000164193 0.000028887 -0.000091271 7 1 -0.000017674 0.000180377 0.000027510 8 1 0.000081666 -0.000025085 0.000098431 9 6 0.000129239 0.000148256 0.000059574 10 1 0.000014291 -0.000079457 -0.000142440 11 6 -0.000030944 -0.000057904 -0.000109301 12 1 0.000072684 0.000156531 -0.000029745 13 1 0.000144524 -0.000015744 -0.000024909 14 1 0.000040936 0.000031104 0.000132690 15 6 0.000011807 -0.000079482 -0.000039063 16 1 0.000083144 -0.000135233 -0.000136655 17 1 -0.000001912 0.000066115 -0.000072154 18 1 -0.000103429 -0.000071170 -0.000063885 19 8 0.000094695 -0.000432693 0.000081872 20 8 -0.000466723 0.000407122 -0.000402004 21 1 0.000092278 0.000233050 0.000400393 22 8 -0.000037672 -0.000306751 -0.000048288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466723 RMS 0.000157922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697690 RMS 0.000149135 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 4 6 5 7 8 DE= -7.65D-06 DEPred=-1.76D-05 R= 4.35D-01 Trust test= 4.35D-01 RLast= 8.02D-02 DXMaxT set to 9.76D-02 ITU= 0 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00245 0.00306 0.00314 0.00338 Eigenvalues --- 0.01405 0.02374 0.03173 0.04391 0.04632 Eigenvalues --- 0.04832 0.05492 0.05551 0.05562 0.05627 Eigenvalues --- 0.05698 0.05714 0.05814 0.06177 0.08099 Eigenvalues --- 0.09067 0.09252 0.12865 0.15839 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16043 0.16211 0.16543 0.17388 Eigenvalues --- 0.19001 0.23402 0.25484 0.26891 0.28466 Eigenvalues --- 0.28787 0.29135 0.31308 0.33278 0.33761 Eigenvalues --- 0.33874 0.33992 0.34139 0.34178 0.34216 Eigenvalues --- 0.34246 0.34310 0.34389 0.34474 0.34557 Eigenvalues --- 0.36590 0.39711 0.47492 0.49651 0.56361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.37932417D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63646 0.36354 Iteration 1 RMS(Cart)= 0.00525896 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00008 -0.00023 0.00004 -0.00019 2.05893 R2 2.05978 -0.00011 -0.00032 0.00007 -0.00025 2.05953 R3 2.05781 -0.00015 -0.00031 -0.00002 -0.00033 2.05747 R4 2.88433 -0.00027 -0.00013 -0.00069 -0.00082 2.88351 R5 2.90918 -0.00021 -0.00071 -0.00003 -0.00074 2.90844 R6 2.87891 -0.00032 -0.00052 -0.00039 -0.00091 2.87801 R7 2.71313 0.00008 0.00053 -0.00047 0.00006 2.71319 R8 2.06637 -0.00016 -0.00021 -0.00014 -0.00035 2.06602 R9 2.06582 -0.00011 -0.00039 0.00014 -0.00025 2.06557 R10 2.88912 -0.00038 -0.00056 -0.00042 -0.00098 2.88814 R11 2.07704 -0.00014 -0.00054 0.00024 -0.00030 2.07674 R12 2.92650 -0.00024 -0.00069 -0.00001 -0.00070 2.92580 R13 2.58564 -0.00026 0.00028 -0.00076 -0.00048 2.58516 R14 2.05804 -0.00015 -0.00029 -0.00005 -0.00034 2.05769 R15 2.05469 -0.00013 -0.00026 -0.00004 -0.00029 2.05440 R16 2.05782 -0.00014 -0.00033 0.00003 -0.00031 2.05752 R17 2.05447 -0.00020 -0.00042 0.00002 -0.00039 2.05407 R18 2.06161 -0.00009 -0.00030 0.00009 -0.00021 2.06140 R19 2.05865 -0.00013 -0.00033 0.00005 -0.00029 2.05837 R20 2.68000 0.00066 0.00139 -0.00065 0.00075 2.68075 R21 1.83043 -0.00027 -0.00066 0.00035 -0.00031 1.83012 A1 1.89565 0.00001 -0.00010 0.00022 0.00012 1.89577 A2 1.89749 0.00003 -0.00002 0.00021 0.00019 1.89767 A3 1.92143 0.00003 0.00026 -0.00014 0.00012 1.92155 A4 1.89443 0.00005 0.00010 0.00007 0.00018 1.89460 A5 1.93257 -0.00003 -0.00023 0.00010 -0.00013 1.93244 A6 1.92157 -0.00009 -0.00002 -0.00045 -0.00047 1.92111 A7 1.89315 -0.00010 -0.00003 -0.00088 -0.00091 1.89224 A8 1.92888 -0.00008 -0.00018 -0.00019 -0.00037 1.92851 A9 1.77281 0.00011 0.00007 0.00041 0.00048 1.77328 A10 1.96979 0.00013 0.00030 -0.00019 0.00011 1.96991 A11 1.95163 -0.00013 -0.00046 0.00006 -0.00041 1.95122 A12 1.93729 0.00006 0.00026 0.00080 0.00106 1.93835 A13 1.86552 -0.00003 -0.00022 0.00002 -0.00020 1.86531 A14 1.88804 -0.00004 0.00025 -0.00033 -0.00008 1.88795 A15 2.07358 0.00006 0.00043 -0.00052 -0.00009 2.07349 A16 1.86882 0.00002 0.00012 0.00013 0.00024 1.86906 A17 1.86969 -0.00002 -0.00028 0.00010 -0.00019 1.86950 A18 1.88884 0.00000 -0.00032 0.00067 0.00035 1.88918 A19 1.94308 0.00000 -0.00020 0.00032 0.00012 1.94320 A20 1.93167 -0.00009 0.00001 -0.00050 -0.00049 1.93118 A21 1.99974 0.00003 -0.00034 0.00050 0.00016 1.99990 A22 1.85641 0.00004 0.00087 -0.00089 -0.00002 1.85638 A23 1.90437 0.00006 0.00013 0.00033 0.00046 1.90483 A24 1.81955 -0.00004 -0.00039 0.00012 -0.00027 1.81928 A25 1.89078 -0.00011 0.00006 -0.00052 -0.00046 1.89032 A26 1.93046 -0.00008 0.00014 -0.00054 -0.00039 1.93007 A27 1.92182 -0.00001 -0.00004 -0.00002 -0.00006 1.92176 A28 1.90763 0.00008 -0.00016 0.00049 0.00034 1.90797 A29 1.90509 0.00006 -0.00001 0.00031 0.00030 1.90539 A30 1.90778 0.00005 0.00000 0.00028 0.00028 1.90807 A31 1.94977 -0.00006 0.00033 -0.00067 -0.00034 1.94943 A32 1.91843 -0.00004 -0.00033 0.00012 -0.00022 1.91822 A33 1.91693 -0.00004 -0.00008 -0.00009 -0.00017 1.91676 A34 1.89864 0.00005 -0.00001 0.00020 0.00019 1.89883 A35 1.88413 0.00007 0.00009 0.00031 0.00040 1.88454 A36 1.89480 0.00003 0.00000 0.00015 0.00015 1.89495 A37 1.94014 0.00061 0.00088 0.00088 0.00177 1.94191 A38 1.78156 0.00070 0.00163 0.00046 0.00209 1.78365 D1 -1.09556 -0.00008 0.00168 -0.00486 -0.00318 -1.09875 D2 1.07242 -0.00004 0.00193 -0.00582 -0.00390 1.06852 D3 3.12933 0.00006 0.00218 -0.00476 -0.00258 3.12675 D4 1.00088 -0.00006 0.00158 -0.00461 -0.00303 0.99785 D5 -3.11432 -0.00003 0.00182 -0.00557 -0.00375 -3.11807 D6 -1.05741 0.00007 0.00208 -0.00451 -0.00243 -1.05984 D7 3.09590 -0.00008 0.00155 -0.00475 -0.00320 3.09270 D8 -1.01930 -0.00004 0.00179 -0.00571 -0.00391 -1.02322 D9 1.03761 0.00006 0.00205 -0.00465 -0.00260 1.03501 D10 0.93633 0.00001 0.00884 -0.00070 0.00815 0.94448 D11 -1.07083 0.00002 0.00870 -0.00069 0.00801 -1.06282 D12 3.05179 0.00001 0.00859 -0.00092 0.00767 3.05946 D13 -1.20707 0.00011 0.00889 0.00030 0.00919 -1.19788 D14 3.06895 0.00011 0.00874 0.00031 0.00905 3.07801 D15 0.90839 0.00010 0.00863 0.00009 0.00872 0.91710 D16 2.87710 0.00003 0.00868 -0.00068 0.00800 2.88509 D17 0.86994 0.00003 0.00853 -0.00067 0.00786 0.87779 D18 -1.29063 0.00002 0.00842 -0.00090 0.00752 -1.28311 D19 3.03929 0.00007 0.00287 -0.00336 -0.00048 3.03881 D20 -1.13449 0.00006 0.00286 -0.00346 -0.00061 -1.13510 D21 0.94914 0.00006 0.00260 -0.00326 -0.00066 0.94849 D22 -1.12055 -0.00002 0.00292 -0.00476 -0.00184 -1.12239 D23 0.98885 -0.00003 0.00290 -0.00487 -0.00197 0.98688 D24 3.07249 -0.00004 0.00265 -0.00466 -0.00202 3.07047 D25 1.08614 -0.00005 0.00275 -0.00419 -0.00144 1.08470 D26 -3.08764 -0.00006 0.00273 -0.00430 -0.00157 -3.08920 D27 -1.00400 -0.00007 0.00247 -0.00409 -0.00162 -1.00562 D28 -2.94631 0.00002 -0.00132 0.00113 -0.00020 -2.94651 D29 1.32122 0.00012 -0.00114 0.00190 0.00076 1.32199 D30 -0.89548 0.00001 -0.00138 0.00147 0.00009 -0.89539 D31 -0.96836 -0.00002 0.00223 -0.00090 0.00132 -0.96703 D32 -3.02918 -0.00001 0.00126 0.00032 0.00159 -3.02760 D33 1.20300 0.00009 0.00198 0.00020 0.00218 1.20518 D34 1.14499 -0.00003 0.00200 -0.00117 0.00084 1.14583 D35 -0.91583 -0.00002 0.00104 0.00006 0.00110 -0.91473 D36 -2.96683 0.00008 0.00175 -0.00006 0.00169 -2.96514 D37 -3.12853 -0.00001 0.00184 -0.00064 0.00120 -3.12733 D38 1.09383 0.00000 0.00087 0.00059 0.00146 1.09529 D39 -0.95717 0.00009 0.00159 0.00046 0.00205 -0.95512 D40 1.05483 0.00001 -0.00023 -0.00053 -0.00076 1.05407 D41 -3.13791 -0.00001 -0.00030 -0.00057 -0.00087 -3.13878 D42 -1.02741 0.00000 -0.00023 -0.00058 -0.00081 -1.02822 D43 -1.05816 0.00003 -0.00054 -0.00008 -0.00062 -1.05878 D44 1.03229 0.00002 -0.00061 -0.00012 -0.00073 1.03156 D45 -3.14039 0.00003 -0.00054 -0.00013 -0.00067 -3.14107 D46 -3.06976 -0.00003 -0.00088 -0.00013 -0.00101 -3.07077 D47 -0.97931 -0.00004 -0.00095 -0.00017 -0.00112 -0.98044 D48 1.13119 -0.00004 -0.00088 -0.00018 -0.00106 1.13012 D49 -1.60712 0.00013 -0.00529 0.00586 0.00057 -1.60655 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.024656 0.001800 NO RMS Displacement 0.005258 0.001200 NO Predicted change in Energy=-5.541602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061851 -1.321039 -0.657212 2 1 0 1.954714 -2.318692 -0.232593 3 1 0 1.892627 -1.380384 -1.732214 4 1 0 3.079903 -0.975429 -0.485341 5 6 0 1.067156 -0.364500 -0.006097 6 6 0 -0.357159 -0.848526 -0.331391 7 1 0 -0.416964 -1.893625 -0.015997 8 1 0 -0.482847 -0.832956 -1.417080 9 6 0 -1.544141 -0.120113 0.298138 10 1 0 -1.461396 -0.093085 1.393650 11 6 0 -2.868244 -0.856235 -0.021245 12 1 0 -2.807801 -1.862719 0.389859 13 1 0 -3.712117 -0.335704 0.424629 14 1 0 -3.011609 -0.918156 -1.098777 15 6 0 1.329344 -0.259949 1.490492 16 1 0 0.699614 0.493196 1.957088 17 1 0 1.139962 -1.221864 1.968823 18 1 0 2.368574 0.015686 1.665051 19 8 0 1.375711 0.869832 -0.671399 20 8 0 0.737935 1.968218 -0.039587 21 1 0 -0.093203 2.033327 -0.532414 22 8 0 -1.744594 1.150314 -0.167991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089537 0.000000 3 H 1.089857 1.770068 0.000000 4 H 1.088769 1.770392 1.768702 0.000000 5 C 1.525888 2.158223 2.166310 2.157327 0.000000 6 C 2.486169 2.741515 2.703094 3.442847 1.539081 7 H 2.623649 2.419184 2.922846 3.645744 2.130947 8 H 2.700206 3.090651 2.458020 3.685326 2.147751 9 C 3.918940 4.166222 4.185927 4.767304 2.640294 10 H 4.257602 4.389510 4.762104 4.993249 2.902849 11 C 4.992627 5.044241 5.086063 5.967415 3.966031 12 H 5.010317 4.824614 5.179755 6.018165 4.173336 13 H 5.956506 6.039631 6.095611 6.882501 4.798729 14 H 5.108551 5.232222 4.966531 6.122590 4.258733 15 C 2.505017 2.756544 3.458106 2.735011 1.522975 16 H 3.461460 3.778451 4.306336 3.713233 2.173667 17 H 2.784919 2.590962 3.780120 3.137997 2.154224 18 H 2.697002 3.036718 3.703639 2.472343 2.151968 19 O 2.295845 3.270242 2.540866 2.518705 1.435760 20 O 3.599087 4.460426 3.925740 3.787950 2.356073 21 H 3.988935 4.819121 4.127525 4.373034 2.715329 22 O 4.564641 5.071790 4.699000 5.281597 3.197938 6 7 8 9 10 6 C 0.000000 7 H 1.093290 0.000000 8 H 1.093052 1.758520 0.000000 9 C 1.528339 2.124748 2.139267 0.000000 10 H 2.183070 2.513939 3.066785 1.098964 0.000000 11 C 2.530177 2.661763 2.763877 1.548266 2.136246 12 H 2.748533 2.425237 3.119431 2.154513 2.439674 13 H 3.477110 3.671417 3.750644 2.182338 2.462440 14 H 2.764026 2.975927 2.550140 2.177546 3.048950 15 C 2.551465 2.826305 3.473665 3.114189 2.797401 16 H 2.855542 3.291919 3.813385 2.857043 2.308928 17 H 2.769789 2.610515 3.774797 3.348051 2.893445 18 H 3.487443 3.772349 4.283728 4.146834 3.841114 19 O 2.463980 3.358560 2.628643 3.231954 3.638792 20 O 3.036186 4.030903 3.351772 3.111761 3.337693 21 H 2.900889 3.973973 3.024903 2.726232 3.178569 22 O 2.438655 3.324345 2.661877 1.368007 2.016176 11 12 13 14 15 11 C 0.000000 12 H 1.088885 0.000000 13 H 1.087141 1.775041 0.000000 14 H 1.088790 1.774761 1.775028 0.000000 15 C 4.501183 4.571240 5.153458 5.097198 0.000000 16 H 4.297019 4.506496 4.743298 5.010330 1.086968 17 H 4.489962 4.299843 5.168411 5.170875 1.090847 18 H 5.570287 5.652378 6.215861 6.120227 1.089241 19 O 4.627435 5.108314 5.342339 4.756903 2.439739 20 O 4.580654 5.237628 5.032545 4.848929 2.766881 21 H 4.038776 4.837231 4.429986 4.189166 3.372670 22 O 2.304422 3.243451 2.535861 2.598125 3.766763 16 17 18 19 20 16 H 0.000000 17 H 1.770727 0.000000 18 H 1.760321 1.770112 0.000000 19 O 2.740056 3.376616 2.678495 0.000000 20 O 2.482714 3.791036 3.062214 1.418589 0.000000 21 H 3.032850 4.286391 3.867825 1.879027 0.968456 22 O 3.304833 4.302774 4.643875 3.173073 2.616946 21 22 21 H 0.000000 22 O 1.907776 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 6 0 2.050265 -1.340421 -0.642290 2 1 0 1.928362 -2.338668 -0.223085 3 1 0 1.890485 -1.393297 -1.719073 4 1 0 3.070345 -1.006636 -0.459419 5 6 0 1.059929 -0.375939 0.003733 6 6 0 -0.366433 -0.843055 -0.336947 7 1 0 -0.440500 -1.888790 -0.026730 8 1 0 -0.481771 -0.821450 -1.423681 9 6 0 -1.551303 -0.104502 0.284695 10 1 0 -1.478535 -0.083088 1.381039 11 6 0 -2.880249 -0.824811 -0.050251 12 1 0 -2.834558 -1.833652 0.356962 13 1 0 -3.722576 -0.297064 0.390027 14 1 0 -3.014178 -0.880534 -1.129335 15 6 0 1.309205 -0.280683 1.503147 16 1 0 0.683323 0.477246 1.967167 17 1 0 1.104949 -1.242533 1.975451 18 1 0 2.349678 -0.017111 1.688594 19 8 0 1.388046 0.857818 -0.653222 20 8 0 0.756310 1.960341 -0.022550 21 1 0 -0.069422 2.036597 -0.522809 22 8 0 -1.733617 1.170022 -0.177683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2973023 1.1976099 0.9735526 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 512.5409071005 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 = 512.5261431189 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000755 -0.000473 -0.000408 Ang= -0.11 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) = -462.013226139 A.U. after 16 cycles NFock= 16 Conv=0.97D-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 6 0.000008804 0.000002566 -0.000052589 2 1 0.000001939 0.000026869 -0.000000944 3 1 0.000019090 -0.000014062 0.000028956 4 1 -0.000020016 -0.000002230 -0.000005164 5 6 0.000051515 -0.000042538 0.000075778 6 6 -0.000071161 0.000012643 -0.000029940 7 1 0.000002210 0.000034154 0.000013067 8 1 0.000010070 0.000005177 0.000043649 9 6 0.000086958 0.000091226 -0.000034483 10 1 0.000004469 -0.000012006 -0.000028711 11 6 -0.000110758 -0.000054369 -0.000034313 12 1 0.000019759 0.000039159 -0.000007131 13 1 0.000025189 -0.000006656 -0.000008800 14 1 0.000012537 0.000010019 0.000039111 15 6 0.000003981 0.000016571 -0.000011619 16 1 0.000007925 -0.000011596 -0.000027796 17 1 -0.000002884 0.000032495 -0.000025745 18 1 -0.000022634 -0.000019733 0.000002771 19 8 0.000036472 -0.000117984 -0.000033612 20 8 -0.000057680 0.000101613 0.000044882 21 1 0.000008602 0.000011762 0.000009423 22 8 -0.000014389 -0.000103081 0.000043208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117984 RMS 0.000041409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133695 RMS 0.000025293 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 4 6 5 7 8 9 DE= -5.77D-06 DEPred=-5.54D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.6413D-01 8.3463D-02 Trust test= 1.04D+00 RLast= 2.78D-02 DXMaxT set to 9.76D-02 ITU= 1 0 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00235 0.00309 0.00314 0.00329 Eigenvalues --- 0.01432 0.02391 0.03200 0.04363 0.04639 Eigenvalues --- 0.04843 0.05497 0.05555 0.05562 0.05625 Eigenvalues --- 0.05701 0.05707 0.05814 0.06244 0.08117 Eigenvalues --- 0.09044 0.09253 0.12860 0.15664 0.15986 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16053 0.16194 0.16562 0.17371 Eigenvalues --- 0.19398 0.23439 0.25568 0.27011 0.28423 Eigenvalues --- 0.28744 0.29166 0.31573 0.33264 0.33698 Eigenvalues --- 0.33823 0.33980 0.34127 0.34176 0.34197 Eigenvalues --- 0.34239 0.34308 0.34338 0.34439 0.34508 Eigenvalues --- 0.36693 0.39077 0.47343 0.48775 0.55261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.32425442D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07778 -0.05486 -0.02292 Iteration 1 RMS(Cart)= 0.00105813 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05893 -0.00002 0.00000 -0.00007 -0.00007 2.05885 R2 2.05953 -0.00003 0.00000 -0.00008 -0.00008 2.05945 R3 2.05747 -0.00002 -0.00001 -0.00005 -0.00006 2.05742 R4 2.88351 0.00001 -0.00006 0.00008 0.00003 2.88354 R5 2.90844 0.00003 -0.00001 0.00011 0.00009 2.90854 R6 2.87801 -0.00006 -0.00004 -0.00019 -0.00022 2.87778 R7 2.71319 -0.00002 -0.00003 -0.00009 -0.00012 2.71308 R8 2.06602 -0.00003 -0.00001 -0.00008 -0.00009 2.06592 R9 2.06557 -0.00004 0.00001 -0.00013 -0.00013 2.06544 R10 2.88814 -0.00005 -0.00004 -0.00016 -0.00021 2.88794 R11 2.07674 -0.00003 0.00001 -0.00007 -0.00006 2.07668 R12 2.92580 0.00005 -0.00001 0.00026 0.00025 2.92605 R13 2.58516 -0.00011 -0.00005 -0.00024 -0.00030 2.58486 R14 2.05769 -0.00004 -0.00001 -0.00011 -0.00012 2.05758 R15 2.05440 -0.00003 -0.00001 -0.00007 -0.00008 2.05432 R16 2.05752 -0.00004 0.00000 -0.00012 -0.00012 2.05740 R17 2.05407 -0.00002 0.00000 -0.00006 -0.00007 2.05400 R18 2.06140 -0.00004 0.00000 -0.00012 -0.00011 2.06129 R19 2.05837 -0.00003 0.00000 -0.00007 -0.00007 2.05829 R20 2.68075 0.00013 -0.00003 0.00033 0.00030 2.68105 R21 1.83012 -0.00001 0.00002 -0.00003 -0.00001 1.83011 A1 1.89577 -0.00001 0.00002 -0.00002 0.00000 1.89577 A2 1.89767 0.00000 0.00002 -0.00005 -0.00003 1.89764 A3 1.92155 -0.00002 -0.00001 -0.00012 -0.00013 1.92142 A4 1.89460 -0.00001 0.00001 -0.00005 -0.00004 1.89456 A5 1.93244 0.00003 0.00000 0.00028 0.00029 1.93272 A6 1.92111 -0.00001 -0.00004 -0.00005 -0.00009 1.92102 A7 1.89224 0.00000 -0.00007 0.00021 0.00014 1.89238 A8 1.92851 0.00002 -0.00002 0.00021 0.00019 1.92870 A9 1.77328 -0.00001 0.00003 0.00001 0.00004 1.77332 A10 1.96991 -0.00001 -0.00001 -0.00007 -0.00008 1.96983 A11 1.95122 0.00001 0.00000 -0.00017 -0.00017 1.95105 A12 1.93835 -0.00001 0.00007 -0.00017 -0.00010 1.93825 A13 1.86531 -0.00002 0.00000 -0.00014 -0.00014 1.86517 A14 1.88795 -0.00001 -0.00002 0.00003 0.00001 1.88796 A15 2.07349 0.00005 -0.00003 0.00006 0.00002 2.07352 A16 1.86906 0.00001 0.00001 0.00014 0.00015 1.86921 A17 1.86950 -0.00002 0.00000 -0.00019 -0.00018 1.86932 A18 1.88918 -0.00001 0.00005 0.00011 0.00015 1.88934 A19 1.94320 -0.00002 0.00002 -0.00018 -0.00016 1.94304 A20 1.93118 0.00001 -0.00004 0.00008 0.00004 1.93122 A21 1.99990 0.00003 0.00003 0.00021 0.00024 2.00014 A22 1.85638 0.00000 -0.00006 -0.00008 -0.00014 1.85625 A23 1.90483 0.00000 0.00003 0.00002 0.00005 1.90488 A24 1.81928 -0.00003 0.00000 -0.00005 -0.00004 1.81923 A25 1.89032 -0.00003 -0.00004 -0.00020 -0.00024 1.89008 A26 1.93007 0.00000 -0.00004 -0.00001 -0.00005 1.93002 A27 1.92176 -0.00001 0.00000 -0.00005 -0.00005 1.92171 A28 1.90797 0.00002 0.00004 0.00010 0.00013 1.90810 A29 1.90539 0.00002 0.00002 0.00010 0.00012 1.90551 A30 1.90807 0.00001 0.00002 0.00006 0.00008 1.90815 A31 1.94943 -0.00003 -0.00005 -0.00017 -0.00022 1.94922 A32 1.91822 -0.00001 0.00000 -0.00012 -0.00011 1.91810 A33 1.91676 0.00002 -0.00001 0.00017 0.00016 1.91692 A34 1.89883 0.00001 0.00002 0.00002 0.00004 1.89887 A35 1.88454 0.00001 0.00003 0.00009 0.00012 1.88466 A36 1.89495 0.00000 0.00001 0.00001 0.00002 1.89498 A37 1.94191 0.00004 0.00008 0.00003 0.00011 1.94203 A38 1.78365 0.00002 0.00006 0.00013 0.00019 1.78383 D1 -1.09875 0.00000 -0.00035 -0.00124 -0.00159 -1.10034 D2 1.06852 -0.00001 -0.00042 -0.00105 -0.00147 1.06705 D3 3.12675 -0.00001 -0.00034 -0.00114 -0.00148 3.12527 D4 0.99785 0.00000 -0.00034 -0.00116 -0.00150 0.99635 D5 -3.11807 0.00000 -0.00041 -0.00097 -0.00137 -3.11944 D6 -1.05984 -0.00001 -0.00032 -0.00106 -0.00138 -1.06123 D7 3.09270 0.00001 -0.00035 -0.00107 -0.00142 3.09128 D8 -1.02322 0.00000 -0.00042 -0.00088 -0.00130 -1.02452 D9 1.03501 0.00000 -0.00033 -0.00098 -0.00131 1.03370 D10 0.94448 0.00001 0.00008 -0.00060 -0.00053 0.94395 D11 -1.06282 0.00001 0.00007 -0.00071 -0.00063 -1.06345 D12 3.05946 -0.00001 0.00006 -0.00093 -0.00087 3.05859 D13 -1.19788 -0.00001 0.00015 -0.00098 -0.00082 -1.19870 D14 3.07801 -0.00001 0.00015 -0.00108 -0.00093 3.07708 D15 0.91710 -0.00002 0.00013 -0.00130 -0.00117 0.91594 D16 2.88509 0.00000 0.00008 -0.00056 -0.00049 2.88461 D17 0.87779 0.00000 0.00007 -0.00066 -0.00059 0.87720 D18 -1.28311 -0.00001 0.00005 -0.00088 -0.00083 -1.28394 D19 3.03881 0.00000 -0.00022 -0.00166 -0.00188 3.03692 D20 -1.13510 -0.00001 -0.00023 -0.00183 -0.00206 -1.13716 D21 0.94849 -0.00001 -0.00022 -0.00179 -0.00200 0.94649 D22 -1.12239 0.00000 -0.00033 -0.00129 -0.00161 -1.12401 D23 0.98688 -0.00001 -0.00034 -0.00145 -0.00179 0.98509 D24 3.07047 0.00000 -0.00032 -0.00141 -0.00173 3.06874 D25 1.08470 0.00000 -0.00029 -0.00170 -0.00199 1.08272 D26 -3.08920 -0.00001 -0.00029 -0.00187 -0.00216 -3.09137 D27 -1.00562 -0.00001 -0.00028 -0.00182 -0.00211 -1.00772 D28 -2.94651 0.00001 0.00007 0.00040 0.00047 -2.94604 D29 1.32199 0.00001 0.00013 0.00022 0.00035 1.32233 D30 -0.89539 0.00002 0.00009 0.00058 0.00067 -0.89472 D31 -0.96703 0.00000 -0.00004 -0.00017 -0.00021 -0.96724 D32 -3.02760 0.00001 0.00004 0.00000 0.00004 -3.02756 D33 1.20518 0.00002 0.00004 -0.00014 -0.00009 1.20509 D34 1.14583 -0.00001 -0.00006 -0.00047 -0.00053 1.14530 D35 -0.91473 0.00000 0.00002 -0.00030 -0.00028 -0.91502 D36 -2.96514 0.00000 0.00002 -0.00044 -0.00041 -2.96556 D37 -3.12733 -0.00001 -0.00002 -0.00036 -0.00038 -3.12771 D38 1.09529 0.00000 0.00006 -0.00019 -0.00013 1.09517 D39 -0.95512 0.00001 0.00006 -0.00032 -0.00026 -0.95538 D40 1.05407 -0.00001 -0.00004 -0.00042 -0.00047 1.05360 D41 -3.13878 -0.00001 -0.00005 -0.00043 -0.00048 -3.13926 D42 -1.02822 -0.00001 -0.00005 -0.00039 -0.00044 -1.02866 D43 -1.05878 0.00000 -0.00001 -0.00020 -0.00021 -1.05899 D44 1.03156 0.00000 -0.00002 -0.00020 -0.00022 1.03134 D45 -3.14107 0.00000 -0.00002 -0.00017 -0.00019 -3.14125 D46 -3.07077 0.00001 -0.00002 -0.00016 -0.00019 -3.07096 D47 -0.98044 0.00001 -0.00003 -0.00017 -0.00020 -0.98063 D48 1.13012 0.00001 -0.00003 -0.00013 -0.00016 1.12996 D49 -1.60655 -0.00001 0.00038 0.00016 0.00054 -1.60601 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004830 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-2.034575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062012 -1.321217 -0.657082 2 1 0 1.955715 -2.318370 -0.231176 3 1 0 1.892297 -1.382011 -1.731880 4 1 0 3.079931 -0.974820 -0.486199 5 6 0 1.067228 -0.364535 -0.006278 6 6 0 -0.357178 -0.848340 -0.331739 7 1 0 -0.416906 -1.893504 -0.016719 8 1 0 -0.482928 -0.832239 -1.417347 9 6 0 -1.544013 -0.120441 0.298399 10 1 0 -1.461099 -0.094464 1.393890 11 6 0 -2.868281 -0.856408 -0.021301 12 1 0 -2.807353 -1.863222 0.388763 13 1 0 -3.711968 -0.336428 0.425465 14 1 0 -3.011980 -0.917177 -1.098791 15 6 0 1.328950 -0.259540 1.490241 16 1 0 0.700327 0.495074 1.955872 17 1 0 1.137405 -1.220756 1.968979 18 1 0 2.368576 0.014165 1.665245 19 8 0 1.375857 0.869650 -0.671684 20 8 0 0.738466 1.968423 -0.039797 21 1 0 -0.093036 2.033518 -0.531998 22 8 0 -1.744703 1.150239 -0.166472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089499 0.000000 3 H 1.089812 1.770000 0.000000 4 H 1.088738 1.770318 1.768616 0.000000 5 C 1.525904 2.158115 2.166495 2.157254 0.000000 6 C 2.486350 2.742366 2.702839 3.442901 1.539130 7 H 2.623473 2.419883 2.921613 3.645855 2.130847 8 H 2.700707 3.092339 2.458226 3.685285 2.147753 9 C 3.918956 4.166465 4.185907 4.767222 2.640262 10 H 4.257196 4.388760 4.761668 4.993066 2.902731 11 C 4.992800 5.045028 5.085808 5.967527 3.966156 12 H 5.009818 4.824759 5.178359 6.017884 4.173068 13 H 5.956556 6.040025 6.095504 6.882482 4.798740 14 H 5.109182 5.233936 4.966770 6.122905 4.258982 15 C 2.505102 2.755883 3.458232 2.735667 1.522857 16 H 3.461304 3.778180 4.306247 3.713059 2.173379 17 H 2.785890 2.591345 3.780506 3.140348 2.153992 18 H 2.696373 3.034400 3.703594 2.472413 2.151955 19 O 2.295849 3.270130 2.541792 2.518003 1.435699 20 O 3.599242 4.460371 3.926816 3.787401 2.356247 21 H 3.989251 4.819419 4.128814 4.372632 2.715373 22 O 4.565071 5.072330 4.700060 5.281590 3.197993 6 7 8 9 10 6 C 0.000000 7 H 1.093239 0.000000 8 H 1.092985 1.758522 0.000000 9 C 1.528230 2.124480 2.139238 0.000000 10 H 2.182834 2.513304 3.066624 1.098931 0.000000 11 C 2.530233 2.661733 2.763954 1.548400 2.136231 12 H 2.748176 2.424782 3.118961 2.154409 2.439505 13 H 3.477072 3.671164 3.750798 2.182390 2.462276 14 H 2.764251 2.976323 2.550450 2.177580 3.048860 15 C 2.551337 2.826443 3.473464 3.113479 2.796589 16 H 2.855914 3.293119 3.813195 2.857121 2.309793 17 H 2.768713 2.609879 3.774073 3.345375 2.889894 18 H 3.487347 3.771884 4.283671 4.146654 3.840813 19 O 2.463831 3.358274 2.628216 3.232179 3.639291 20 O 3.036415 4.031116 3.351589 3.112465 3.339019 21 H 2.900859 3.973903 3.024635 2.726616 3.179458 22 O 2.438618 3.324130 2.662139 1.367849 2.016048 11 12 13 14 15 11 C 0.000000 12 H 1.088824 0.000000 13 H 1.087100 1.775042 0.000000 14 H 1.088727 1.774737 1.774995 0.000000 15 C 4.500862 4.571002 5.152719 5.096984 0.000000 16 H 4.297753 4.507906 4.743616 5.010653 1.086932 17 H 4.487704 4.297786 5.165355 5.169214 1.090787 18 H 5.570189 5.651923 6.215544 6.120267 1.089203 19 O 4.627633 5.108071 5.342689 4.756920 2.439507 20 O 4.581336 5.238129 5.033406 4.849123 2.766497 21 H 4.039118 4.837345 4.430581 4.189044 3.371886 22 O 2.304373 3.243217 2.535882 2.597964 3.765571 16 17 18 19 20 16 H 0.000000 17 H 1.770673 0.000000 18 H 1.760339 1.770047 0.000000 19 O 2.738741 3.376353 2.679288 0.000000 20 O 2.480908 3.790145 3.063258 1.418750 0.000000 21 H 3.030798 4.284761 3.868488 1.879295 0.968450 22 O 3.303296 4.299805 4.643805 3.173621 2.617557 21 22 21 H 0.000000 22 O 1.908349 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 6 0 2.050312 -1.341097 -0.641365 2 1 0 1.929014 -2.338700 -0.220552 3 1 0 1.890231 -1.395758 -1.717969 4 1 0 3.070287 -1.006605 -0.459387 5 6 0 1.059900 -0.376111 0.003824 6 6 0 -0.366547 -0.842914 -0.337152 7 1 0 -0.440747 -1.888598 -0.026971 8 1 0 -0.481721 -0.821126 -1.423834 9 6 0 -1.551301 -0.104501 0.284612 10 1 0 -1.478592 -0.083781 1.380939 11 6 0 -2.880443 -0.824574 -0.050677 12 1 0 -2.834488 -1.833615 0.355848 13 1 0 -3.722612 -0.297114 0.390146 14 1 0 -3.014485 -0.879484 -1.129725 15 6 0 1.308429 -0.279937 1.503183 16 1 0 0.683695 0.479698 1.965874 17 1 0 1.101781 -1.240877 1.976159 18 1 0 2.349273 -0.018388 1.689191 19 8 0 1.388400 0.857231 -0.653585 20 8 0 0.757083 1.960439 -0.023329 21 1 0 -0.068908 2.036633 -0.523158 22 8 0 -1.733586 1.170145 -0.176975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2973443 1.1975897 0.9735021 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 512.5418694290 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 = 512.5271043105 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000060 0.000073 Ang= 0.02 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) = -462.013226360 A.U. after 10 cycles NFock= 10 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 6 -0.000008737 0.000010739 -0.000014106 2 1 -0.000001798 -0.000003307 0.000003888 3 1 0.000000271 -0.000002892 0.000004064 4 1 -0.000002416 0.000003780 0.000003812 5 6 -0.000005833 -0.000002177 0.000033129 6 6 -0.000011694 -0.000011483 -0.000013075 7 1 -0.000001453 -0.000007880 0.000001978 8 1 0.000007459 0.000000144 0.000004310 9 6 0.000038057 0.000054251 0.000000407 10 1 -0.000001440 -0.000010639 0.000004654 11 6 -0.000039807 -0.000016073 -0.000011420 12 1 0.000004665 0.000000744 0.000001868 13 1 0.000005878 0.000001263 0.000000229 14 1 0.000005499 0.000003416 0.000002432 15 6 0.000007542 -0.000011507 0.000003866 16 1 0.000002606 -0.000007173 -0.000006956 17 1 0.000000904 -0.000002067 0.000007276 18 1 -0.000001909 -0.000005808 0.000006170 19 8 0.000016246 0.000010476 -0.000043753 20 8 -0.000016119 0.000039276 0.000011905 21 1 0.000012780 -0.000013497 -0.000007122 22 8 -0.000010702 -0.000029587 0.000006444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054251 RMS 0.000015032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052017 RMS 0.000009950 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 4 6 5 7 8 9 10 DE= -2.21D-07 DEPred=-2.03D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.84D-03 DXMaxT set to 9.76D-02 ITU= 0 1 0 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00191 0.00230 0.00307 0.00317 0.00330 Eigenvalues --- 0.01474 0.02461 0.03303 0.04292 0.04657 Eigenvalues --- 0.04892 0.05460 0.05557 0.05564 0.05598 Eigenvalues --- 0.05700 0.05716 0.05823 0.06574 0.08076 Eigenvalues --- 0.09066 0.09246 0.12799 0.14868 0.15939 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16012 0.16206 0.16243 0.16662 0.17578 Eigenvalues --- 0.19287 0.23490 0.25703 0.26388 0.28532 Eigenvalues --- 0.28773 0.29518 0.31853 0.33292 0.33617 Eigenvalues --- 0.33909 0.34088 0.34136 0.34182 0.34234 Eigenvalues --- 0.34256 0.34293 0.34404 0.34439 0.34537 Eigenvalues --- 0.37449 0.40574 0.45530 0.48095 0.55032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.47927898D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05100 0.00624 -0.03181 -0.02543 Iteration 1 RMS(Cart)= 0.00063132 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05885 0.00001 0.00000 0.00000 0.00000 2.05886 R2 2.05945 0.00000 0.00000 -0.00003 -0.00002 2.05942 R3 2.05742 0.00000 0.00000 -0.00001 -0.00001 2.05741 R4 2.88354 -0.00001 -0.00004 0.00000 -0.00003 2.88351 R5 2.90854 0.00001 0.00001 0.00006 0.00007 2.90861 R6 2.87778 0.00001 -0.00003 0.00002 -0.00001 2.87778 R7 2.71308 0.00005 -0.00004 0.00014 0.00010 2.71318 R8 2.06592 0.00001 -0.00001 0.00002 0.00001 2.06593 R9 2.06544 -0.00001 0.00001 -0.00004 -0.00003 2.06541 R10 2.88794 0.00000 -0.00003 -0.00001 -0.00003 2.88790 R11 2.07668 0.00000 0.00002 -0.00001 0.00001 2.07669 R12 2.92605 0.00003 0.00002 0.00015 0.00018 2.92623 R13 2.58486 -0.00003 -0.00006 -0.00008 -0.00014 2.58472 R14 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05756 R15 2.05432 0.00000 0.00000 -0.00002 -0.00002 2.05430 R16 2.05740 0.00000 0.00000 -0.00003 -0.00003 2.05737 R17 2.05400 -0.00001 0.00000 -0.00004 -0.00004 2.05397 R18 2.06129 0.00000 0.00000 -0.00001 0.00000 2.06128 R19 2.05829 0.00000 0.00000 -0.00002 -0.00002 2.05828 R20 2.68105 0.00002 -0.00004 0.00017 0.00013 2.68117 R21 1.83011 -0.00001 0.00003 -0.00004 -0.00001 1.83009 A1 1.89577 0.00000 0.00001 -0.00001 0.00000 1.89577 A2 1.89764 0.00000 0.00001 -0.00001 0.00000 1.89764 A3 1.92142 0.00000 -0.00002 -0.00005 -0.00007 1.92136 A4 1.89456 0.00000 0.00000 0.00002 0.00002 1.89459 A5 1.93272 0.00001 0.00002 0.00009 0.00012 1.93284 A6 1.92102 -0.00001 -0.00003 -0.00005 -0.00008 1.92094 A7 1.89238 0.00000 -0.00004 -0.00005 -0.00009 1.89229 A8 1.92870 0.00000 0.00000 -0.00004 -0.00004 1.92866 A9 1.77332 -0.00001 0.00002 -0.00011 -0.00009 1.77323 A10 1.96983 0.00000 -0.00002 0.00002 0.00000 1.96982 A11 1.95105 0.00000 0.00000 -0.00001 -0.00001 1.95104 A12 1.93825 0.00002 0.00004 0.00018 0.00022 1.93847 A13 1.86517 0.00000 0.00000 -0.00002 -0.00002 1.86515 A14 1.88796 -0.00001 -0.00002 -0.00003 -0.00005 1.88791 A15 2.07352 0.00000 -0.00003 0.00003 -0.00001 2.07351 A16 1.86921 0.00000 0.00001 0.00002 0.00003 1.86925 A17 1.86932 0.00000 0.00000 -0.00006 -0.00006 1.86926 A18 1.88934 0.00001 0.00005 0.00007 0.00012 1.88945 A19 1.94304 0.00000 0.00001 -0.00006 -0.00005 1.94299 A20 1.93122 0.00000 -0.00003 -0.00002 -0.00005 1.93117 A21 2.00014 0.00001 0.00005 0.00009 0.00014 2.00028 A22 1.85625 0.00000 -0.00007 -0.00004 -0.00011 1.85614 A23 1.90488 0.00000 0.00002 0.00013 0.00015 1.90503 A24 1.81923 -0.00001 0.00001 -0.00011 -0.00010 1.81913 A25 1.89008 0.00000 -0.00004 -0.00005 -0.00009 1.88999 A26 1.93002 0.00000 -0.00004 -0.00002 -0.00005 1.92997 A27 1.92171 -0.00001 0.00000 -0.00005 -0.00005 1.92165 A28 1.90810 0.00001 0.00004 0.00004 0.00007 1.90817 A29 1.90551 0.00001 0.00002 0.00005 0.00007 1.90558 A30 1.90815 0.00001 0.00002 0.00003 0.00005 1.90820 A31 1.94922 -0.00001 -0.00005 -0.00006 -0.00012 1.94910 A32 1.91810 0.00001 0.00001 0.00001 0.00002 1.91812 A33 1.91692 0.00001 0.00000 0.00011 0.00011 1.91704 A34 1.89887 0.00000 0.00001 -0.00003 -0.00002 1.89885 A35 1.88466 0.00000 0.00002 0.00003 0.00005 1.88470 A36 1.89498 -0.00001 0.00001 -0.00005 -0.00004 1.89493 A37 1.94203 0.00003 0.00005 0.00009 0.00013 1.94216 A38 1.78383 -0.00003 0.00002 -0.00016 -0.00014 1.78369 D1 -1.10034 0.00000 -0.00038 -0.00031 -0.00069 -1.10103 D2 1.06705 -0.00001 -0.00043 -0.00035 -0.00079 1.06626 D3 3.12527 0.00000 -0.00038 -0.00022 -0.00060 3.12467 D4 0.99635 0.00000 -0.00036 -0.00029 -0.00065 0.99570 D5 -3.11944 -0.00001 -0.00041 -0.00034 -0.00075 -3.12019 D6 -1.06123 0.00000 -0.00036 -0.00021 -0.00056 -1.06179 D7 3.09128 0.00000 -0.00036 -0.00024 -0.00060 3.09068 D8 -1.02452 -0.00001 -0.00042 -0.00028 -0.00069 -1.02521 D9 1.03370 0.00001 -0.00036 -0.00015 -0.00051 1.03319 D10 0.94395 0.00000 -0.00018 -0.00042 -0.00060 0.94335 D11 -1.06345 0.00000 -0.00018 -0.00042 -0.00060 -1.06405 D12 3.05859 0.00000 -0.00021 -0.00050 -0.00071 3.05788 D13 -1.19870 0.00001 -0.00014 -0.00034 -0.00048 -1.19918 D14 3.07708 0.00001 -0.00014 -0.00034 -0.00048 3.07660 D15 0.91594 0.00000 -0.00016 -0.00042 -0.00059 0.91535 D16 2.88461 -0.00001 -0.00017 -0.00059 -0.00076 2.88385 D17 0.87720 -0.00001 -0.00018 -0.00059 -0.00076 0.87644 D18 -1.28394 -0.00002 -0.00020 -0.00067 -0.00087 -1.28481 D19 3.03692 0.00000 -0.00032 -0.00039 -0.00072 3.03620 D20 -1.13716 0.00000 -0.00034 -0.00047 -0.00081 -1.13797 D21 0.94649 0.00000 -0.00032 -0.00046 -0.00078 0.94571 D22 -1.12401 0.00000 -0.00039 -0.00048 -0.00087 -1.12488 D23 0.98509 -0.00001 -0.00041 -0.00055 -0.00096 0.98414 D24 3.06874 -0.00001 -0.00039 -0.00054 -0.00093 3.06781 D25 1.08272 0.00001 -0.00038 -0.00034 -0.00071 1.08201 D26 -3.09137 0.00000 -0.00039 -0.00041 -0.00080 -3.09216 D27 -1.00772 0.00000 -0.00037 -0.00040 -0.00077 -1.00849 D28 -2.94604 -0.00001 0.00010 -0.00066 -0.00055 -2.94660 D29 1.32233 0.00000 0.00014 -0.00053 -0.00039 1.32194 D30 -0.89472 -0.00001 0.00014 -0.00069 -0.00055 -0.89527 D31 -0.96724 -0.00001 -0.00009 0.00007 -0.00002 -0.96726 D32 -3.02756 0.00000 0.00000 0.00017 0.00017 -3.02738 D33 1.20509 0.00001 -0.00002 0.00027 0.00025 1.20534 D34 1.14530 -0.00001 -0.00012 0.00001 -0.00011 1.14519 D35 -0.91502 0.00000 -0.00002 0.00011 0.00008 -0.91493 D36 -2.96556 0.00001 -0.00005 0.00021 0.00016 -2.96540 D37 -3.12771 0.00000 -0.00008 0.00003 -0.00005 -3.12775 D38 1.09517 0.00000 0.00002 0.00013 0.00015 1.09531 D39 -0.95538 0.00001 -0.00001 0.00023 0.00022 -0.95515 D40 1.05360 0.00000 -0.00005 -0.00011 -0.00016 1.05344 D41 -3.13926 0.00000 -0.00005 -0.00010 -0.00016 -3.13942 D42 -1.02866 0.00000 -0.00005 -0.00011 -0.00016 -1.02882 D43 -1.05899 0.00000 -0.00001 0.00000 -0.00001 -1.05900 D44 1.03134 0.00000 -0.00001 0.00000 -0.00001 1.03133 D45 -3.14125 0.00000 -0.00001 0.00000 -0.00001 -3.14126 D46 -3.07096 0.00000 -0.00001 -0.00008 -0.00009 -3.07104 D47 -0.98063 0.00000 -0.00001 -0.00008 -0.00009 -0.98072 D48 1.12996 0.00000 -0.00001 -0.00008 -0.00009 1.12988 D49 -1.60601 0.00000 0.00043 0.00060 0.00103 -1.60498 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002311 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-4.925713D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061958 -1.321235 -0.656901 2 1 0 1.955834 -2.318173 -0.230445 3 1 0 1.892037 -1.382608 -1.731622 4 1 0 3.079868 -0.974647 -0.486378 5 6 0 1.067299 -0.364347 -0.006250 6 6 0 -0.357144 -0.847996 -0.331959 7 1 0 -0.416841 -1.893328 -0.017482 8 1 0 -0.482853 -0.831300 -1.417544 9 6 0 -1.543946 -0.120526 0.298692 10 1 0 -1.460941 -0.095283 1.394199 11 6 0 -2.868233 -0.856550 -0.021254 12 1 0 -2.806973 -1.863584 0.388189 13 1 0 -3.711879 -0.336959 0.426012 14 1 0 -3.012067 -0.916626 -1.098749 15 6 0 1.328820 -0.259509 1.490311 16 1 0 0.700783 0.495746 1.955648 17 1 0 1.136182 -1.220479 1.969102 18 1 0 2.368660 0.013150 1.665626 19 8 0 1.376274 0.869718 -0.671833 20 8 0 0.738541 1.968805 -0.040686 21 1 0 -0.093054 2.033043 -0.532833 22 8 0 -1.745008 1.150283 -0.165453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089501 0.000000 3 H 1.089800 1.769995 0.000000 4 H 1.088734 1.770315 1.768617 0.000000 5 C 1.525885 2.158053 2.166554 2.157179 0.000000 6 C 2.486282 2.742552 2.702533 3.442810 1.539169 7 H 2.623089 2.419801 2.920622 3.645657 2.130864 8 H 2.700866 3.093088 2.458189 3.685187 2.147735 9 C 3.918853 4.166305 4.185810 4.767129 2.640273 10 H 4.256852 4.388059 4.761347 4.992875 2.902698 11 C 4.992671 5.044970 5.085496 5.967428 3.966220 12 H 5.009275 4.824281 5.177415 6.017472 4.172921 13 H 5.956399 6.039794 6.095297 6.882364 4.798765 14 H 5.109273 5.234341 4.966679 6.122911 4.259083 15 C 2.505050 2.755403 3.458239 2.735853 1.522853 16 H 3.461160 3.777869 4.306189 3.712895 2.173279 17 H 2.786235 2.591287 3.780603 3.141294 2.154002 18 H 2.696068 3.033246 3.703593 2.472384 2.152026 19 O 2.295792 3.270071 2.542074 2.517601 1.435752 20 O 3.599377 4.460492 3.927058 3.787396 2.356452 21 H 3.988816 4.818969 4.128481 4.372161 2.714993 22 O 4.565404 5.072538 4.700694 5.281832 3.198206 6 7 8 9 10 6 C 0.000000 7 H 1.093242 0.000000 8 H 1.092967 1.758533 0.000000 9 C 1.528212 2.124419 2.139295 0.000000 10 H 2.182788 2.513156 3.066639 1.098938 0.000000 11 C 2.530252 2.661624 2.764109 1.548493 2.136236 12 H 2.748034 2.424496 3.118944 2.154413 2.439415 13 H 3.477057 3.671000 3.750957 2.182426 2.462217 14 H 2.764288 2.976286 2.550653 2.177612 3.048833 15 C 2.551364 2.826683 3.473432 3.113207 2.796243 16 H 2.856221 3.293934 3.813197 2.857290 2.310323 17 H 2.768330 2.609813 3.773872 3.344138 2.888188 18 H 3.487395 3.771807 4.283709 4.146669 3.840739 19 O 2.463898 3.358253 2.627908 3.232675 3.639987 20 O 3.036401 4.031317 3.350840 3.112914 3.340222 21 H 2.900083 3.973263 3.023097 2.726607 3.180306 22 O 2.438649 3.324077 2.662224 1.367776 2.016097 11 12 13 14 15 11 C 0.000000 12 H 1.088813 0.000000 13 H 1.087088 1.775069 0.000000 14 H 1.088711 1.774761 1.775006 0.000000 15 C 4.500727 4.570832 5.152415 5.096895 0.000000 16 H 4.298223 4.508627 4.743919 5.010927 1.086912 17 H 4.486569 4.296666 5.163858 5.168366 1.090785 18 H 5.570187 5.651650 6.215478 6.120333 1.089195 19 O 4.628076 5.108242 5.343279 4.757185 2.439728 20 O 4.581684 5.238493 5.033944 4.848945 2.767267 21 H 4.038946 4.837080 4.430823 4.188251 3.372037 22 O 2.304302 3.243098 2.535804 2.597805 3.765301 16 17 18 19 20 16 H 0.000000 17 H 1.770644 0.000000 18 H 1.760347 1.770011 0.000000 19 O 2.738576 3.376552 2.679973 0.000000 20 O 2.481266 3.790633 3.064862 1.418817 0.000000 21 H 3.030841 4.284403 3.869525 1.879247 0.968445 22 O 3.302936 4.298616 4.644156 3.174513 2.617931 21 22 21 H 0.000000 22 O 1.908713 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 6 0 2.050223 -1.341198 -0.641220 2 1 0 1.928964 -2.338672 -0.220084 3 1 0 1.890070 -1.396194 -1.717784 4 1 0 3.070195 -1.006629 -0.459392 5 6 0 1.059924 -0.376072 0.003890 6 6 0 -0.366546 -0.842539 -0.337626 7 1 0 -0.440830 -1.888450 -0.028222 8 1 0 -0.481524 -0.819916 -1.424293 9 6 0 -1.551306 -0.104602 0.284646 10 1 0 -1.478660 -0.084858 1.381003 11 6 0 -2.880472 -0.824560 -0.051222 12 1 0 -2.834311 -1.833913 0.354474 13 1 0 -3.722629 -0.297524 0.390099 14 1 0 -3.014499 -0.878537 -1.130303 15 6 0 1.308054 -0.280393 1.503343 16 1 0 0.683909 0.479826 1.965826 17 1 0 1.100180 -1.241160 1.976129 18 1 0 2.349091 -0.020010 1.689857 19 8 0 1.388950 0.857263 -0.653384 20 8 0 0.757299 1.960704 -0.023721 21 1 0 -0.068722 2.036210 -0.523594 22 8 0 -1.733810 1.170286 -0.175969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2971293 1.1975193 0.9734256 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 512.5285567350 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 = 512.5137909487 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000035 0.000030 Ang= -0.01 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) = -462.013226394 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 6 0.000004861 0.000000964 -0.000002633 2 1 0.000001229 -0.000004498 0.000001178 3 1 -0.000002820 0.000001515 -0.000001820 4 1 0.000003277 -0.000000180 0.000001281 5 6 -0.000013637 -0.000004732 -0.000004775 6 6 0.000007792 -0.000000222 0.000006489 7 1 0.000001525 -0.000005632 -0.000002495 8 1 0.000000358 -0.000000336 -0.000005170 9 6 0.000003691 0.000015080 0.000005024 10 1 -0.000000923 -0.000000185 0.000003246 11 6 -0.000006659 0.000000025 -0.000001514 12 1 -0.000001949 -0.000005810 0.000001721 13 1 -0.000001043 0.000000623 0.000001286 14 1 0.000001085 -0.000000545 -0.000004835 15 6 0.000003020 0.000009200 -0.000011276 16 1 -0.000005273 0.000007444 0.000004393 17 1 -0.000000879 -0.000004501 0.000004372 18 1 0.000002007 0.000000711 0.000000974 19 8 0.000009036 0.000006523 -0.000000549 20 8 -0.000010154 -0.000018932 -0.000000691 21 1 0.000002909 0.000008186 0.000005566 22 8 0.000002544 -0.000004699 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018932 RMS 0.000005457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032966 RMS 0.000004951 Search for a local minimum. Step number 11 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 4 6 5 7 8 9 10 11 DE= -3.36D-08 DEPred=-4.93D-08 R= 6.82D-01 Trust test= 6.82D-01 RLast= 4.04D-03 DXMaxT set to 9.76D-02 ITU= 0 0 1 0 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00180 0.00231 0.00306 0.00324 0.00326 Eigenvalues --- 0.01640 0.02400 0.03302 0.04322 0.04679 Eigenvalues --- 0.04908 0.05461 0.05558 0.05563 0.05587 Eigenvalues --- 0.05700 0.05710 0.05818 0.06972 0.08161 Eigenvalues --- 0.09058 0.09227 0.12719 0.14770 0.15975 Eigenvalues --- 0.15996 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16136 0.16235 0.16259 0.16696 0.17832 Eigenvalues --- 0.19986 0.23512 0.25821 0.26097 0.28498 Eigenvalues --- 0.28708 0.29565 0.31866 0.33292 0.33822 Eigenvalues --- 0.33926 0.34109 0.34143 0.34180 0.34230 Eigenvalues --- 0.34278 0.34325 0.34426 0.34487 0.34599 Eigenvalues --- 0.37509 0.40324 0.44958 0.49173 0.56756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.17592440D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77807 0.26593 -0.05171 0.00838 -0.00067 Iteration 1 RMS(Cart)= 0.00012748 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 0.00000 0.00000 0.00001 0.00001 2.05887 R2 2.05942 0.00000 0.00000 0.00000 0.00000 2.05943 R3 2.05741 0.00000 0.00000 0.00000 0.00001 2.05741 R4 2.88351 0.00001 0.00002 -0.00001 0.00001 2.88351 R5 2.90861 -0.00001 0.00000 -0.00002 -0.00002 2.90859 R6 2.87778 0.00000 0.00000 0.00000 0.00000 2.87777 R7 2.71318 -0.00001 -0.00003 0.00003 0.00000 2.71318 R8 2.06593 0.00000 0.00000 0.00001 0.00001 2.06594 R9 2.06541 0.00001 0.00000 0.00001 0.00001 2.06542 R10 2.88790 0.00001 0.00001 0.00001 0.00002 2.88792 R11 2.07669 0.00000 0.00000 0.00001 0.00001 2.07670 R12 2.92623 0.00001 -0.00002 0.00004 0.00002 2.92625 R13 2.58472 0.00000 0.00002 -0.00003 -0.00001 2.58472 R14 2.05756 0.00001 0.00000 0.00001 0.00001 2.05757 R15 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R16 2.05737 0.00000 0.00000 0.00001 0.00001 2.05738 R17 2.05397 0.00001 0.00001 0.00001 0.00002 2.05399 R18 2.06128 0.00001 0.00000 0.00002 0.00002 2.06130 R19 2.05828 0.00000 0.00000 0.00000 0.00000 2.05828 R20 2.68117 0.00000 -0.00002 0.00002 0.00000 2.68117 R21 1.83009 0.00000 0.00001 -0.00002 -0.00001 1.83008 A1 1.89577 0.00000 0.00000 0.00000 0.00000 1.89578 A2 1.89764 0.00000 0.00000 0.00000 -0.00001 1.89764 A3 1.92136 0.00000 0.00001 0.00000 0.00001 1.92137 A4 1.89459 0.00000 -0.00001 0.00002 0.00001 1.89460 A5 1.93284 0.00000 -0.00001 -0.00002 -0.00003 1.93281 A6 1.92094 0.00000 0.00002 -0.00001 0.00001 1.92095 A7 1.89229 0.00000 0.00003 -0.00002 0.00001 1.89230 A8 1.92866 0.00000 0.00002 0.00001 0.00003 1.92869 A9 1.77323 0.00000 0.00002 0.00000 0.00001 1.77325 A10 1.96982 0.00000 0.00000 0.00002 0.00001 1.96983 A11 1.95104 0.00000 0.00000 0.00001 0.00001 1.95105 A12 1.93847 -0.00001 -0.00006 -0.00001 -0.00007 1.93840 A13 1.86515 0.00000 0.00000 0.00003 0.00003 1.86518 A14 1.88791 0.00000 0.00001 -0.00004 -0.00003 1.88788 A15 2.07351 -0.00001 0.00000 -0.00002 -0.00002 2.07349 A16 1.86925 0.00000 0.00000 -0.00001 -0.00001 1.86923 A17 1.86926 0.00001 0.00001 0.00003 0.00004 1.86930 A18 1.88945 0.00000 -0.00002 0.00001 -0.00001 1.88945 A19 1.94299 0.00000 0.00000 0.00002 0.00002 1.94301 A20 1.93117 0.00000 0.00002 -0.00003 -0.00001 1.93116 A21 2.00028 0.00000 -0.00002 0.00000 -0.00002 2.00026 A22 1.85614 0.00000 0.00002 0.00000 0.00001 1.85615 A23 1.90503 0.00000 -0.00004 0.00006 0.00002 1.90505 A24 1.81913 0.00000 0.00002 -0.00005 -0.00003 1.81910 A25 1.88999 0.00000 0.00001 0.00001 0.00002 1.89001 A26 1.92997 0.00000 0.00001 -0.00002 -0.00001 1.92996 A27 1.92165 0.00000 0.00001 -0.00002 -0.00001 1.92164 A28 1.90817 0.00000 -0.00001 0.00001 0.00000 1.90817 A29 1.90558 0.00000 -0.00001 0.00001 0.00000 1.90558 A30 1.90820 0.00000 -0.00001 0.00002 0.00001 1.90821 A31 1.94910 0.00000 0.00002 -0.00002 -0.00001 1.94909 A32 1.91812 0.00000 -0.00001 0.00003 0.00002 1.91814 A33 1.91704 0.00000 -0.00002 0.00002 0.00000 1.91704 A34 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 A35 1.88470 0.00000 -0.00001 0.00000 -0.00001 1.88470 A36 1.89493 0.00000 0.00001 -0.00002 -0.00001 1.89493 A37 1.94216 -0.00003 -0.00004 -0.00005 -0.00009 1.94207 A38 1.78369 0.00002 0.00002 0.00004 0.00006 1.78375 D1 -1.10103 0.00000 0.00010 -0.00009 0.00002 -1.10101 D2 1.06626 0.00000 0.00014 -0.00008 0.00006 1.06632 D3 3.12467 0.00000 0.00008 -0.00008 0.00000 3.12467 D4 0.99570 0.00000 0.00010 -0.00009 0.00001 0.99571 D5 -3.12019 0.00000 0.00013 -0.00008 0.00005 -3.12014 D6 -1.06179 0.00000 0.00008 -0.00009 -0.00001 -1.06180 D7 3.09068 0.00000 0.00009 -0.00008 0.00002 3.09069 D8 -1.02521 0.00000 0.00012 -0.00007 0.00005 -1.02516 D9 1.03319 0.00000 0.00007 -0.00008 0.00000 1.03319 D10 0.94335 0.00000 0.00003 -0.00001 0.00002 0.94337 D11 -1.06405 0.00000 0.00003 0.00001 0.00003 -1.06402 D12 3.05788 0.00000 0.00004 0.00004 0.00008 3.05797 D13 -1.19918 -0.00001 -0.00002 -0.00002 -0.00003 -1.19921 D14 3.07660 -0.00001 -0.00002 0.00000 -0.00002 3.07658 D15 0.91535 0.00000 0.00000 0.00003 0.00003 0.91538 D16 2.88385 0.00000 0.00007 -0.00003 0.00004 2.88389 D17 0.87644 0.00000 0.00007 -0.00001 0.00006 0.87650 D18 -1.28481 0.00001 0.00008 0.00002 0.00011 -1.28470 D19 3.03620 0.00000 0.00008 -0.00013 -0.00006 3.03615 D20 -1.13797 0.00000 0.00009 -0.00014 -0.00005 -1.13802 D21 0.94571 0.00000 0.00009 -0.00013 -0.00005 0.94566 D22 -1.12488 0.00000 0.00013 -0.00015 -0.00002 -1.12489 D23 0.98414 0.00000 0.00014 -0.00016 -0.00001 0.98413 D24 3.06781 0.00000 0.00014 -0.00015 -0.00001 3.06780 D25 1.08201 0.00000 0.00008 -0.00013 -0.00005 1.08195 D26 -3.09216 0.00000 0.00009 -0.00014 -0.00005 -3.09221 D27 -1.00849 0.00000 0.00009 -0.00013 -0.00004 -1.00854 D28 -2.94660 0.00000 0.00015 -0.00001 0.00014 -2.94646 D29 1.32194 0.00000 0.00010 0.00002 0.00012 1.32206 D30 -0.89527 0.00000 0.00015 -0.00001 0.00015 -0.89513 D31 -0.96726 0.00000 -0.00002 -0.00018 -0.00019 -0.96746 D32 -3.02738 0.00000 -0.00005 -0.00017 -0.00022 -3.02760 D33 1.20534 0.00000 -0.00008 -0.00008 -0.00016 1.20518 D34 1.14519 0.00000 -0.00001 -0.00013 -0.00014 1.14505 D35 -0.91493 0.00000 -0.00004 -0.00012 -0.00016 -0.91510 D36 -2.96540 0.00000 -0.00007 -0.00003 -0.00010 -2.96550 D37 -3.12775 0.00000 -0.00002 -0.00012 -0.00013 -3.12789 D38 1.09531 0.00000 -0.00005 -0.00011 -0.00016 1.09515 D39 -0.95515 0.00000 -0.00008 -0.00002 -0.00010 -0.95525 D40 1.05344 0.00000 0.00002 0.00008 0.00010 1.05354 D41 -3.13942 0.00000 0.00002 0.00008 0.00011 -3.13931 D42 -1.02882 0.00000 0.00002 0.00008 0.00010 -1.02873 D43 -1.05900 0.00000 0.00000 0.00007 0.00007 -1.05892 D44 1.03133 0.00000 0.00000 0.00008 0.00007 1.03140 D45 -3.14126 0.00000 0.00000 0.00007 0.00007 -3.14119 D46 -3.07104 0.00000 0.00002 0.00003 0.00005 -3.07099 D47 -0.98072 0.00000 0.00002 0.00003 0.00005 -0.98067 D48 1.12988 0.00000 0.00002 0.00002 0.00005 1.12992 D49 -1.60498 -0.00001 -0.00020 -0.00025 -0.00045 -1.60543 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-7.343489D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5259 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5392 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4358 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5282 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5485 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3678 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0871 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0908 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4188 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6199 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7268 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0856 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5518 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7437 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.0618 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.4202 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.5041 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.5988 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.8626 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.7864 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.0661 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.8651 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.1694 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.8032 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0999 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1007 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2577 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.3252 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6479 -DE/DX = 0.0 ! ! A21 A(6,9,22) 114.6075 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3489 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.1502 -DE/DX = 0.0 ! ! A24 A(11,9,22) 104.2285 -DE/DX = 0.0 ! ! A25 A(9,11,12) 108.2885 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5791 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.1026 -DE/DX = 0.0 ! ! A28 A(12,11,13) 109.3302 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.1819 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.3321 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.6751 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.9003 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.838 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7959 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.9856 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5716 -DE/DX = 0.0 ! ! A37 A(5,19,20) 111.2775 -DE/DX = 0.0 ! ! A38 A(19,20,21) 102.1979 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.0845 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.0924 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.0303 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.0494 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -178.7738 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -60.8359 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.0829 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.7402 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 59.1977 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 54.0503 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -60.9657 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 175.2039 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -68.708 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 176.276 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.4457 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 165.2323 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 50.2163 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -73.614 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.9617 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.2006 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 54.185 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -64.4508 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.3869 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.7725 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 61.9943 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -177.168 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.7824 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -168.8276 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 75.7417 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -51.2955 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.4201 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -173.4562 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 69.0608 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 65.6143 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -52.4219 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -169.9049 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -179.207 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 62.7568 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -54.7262 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 60.3576 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.8755 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -58.9472 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -60.676 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 59.0908 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -179.9809 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -175.9579 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -56.191 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 64.7372 -DE/DX = 0.0 ! ! D49 D(5,19,20,21) -91.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061958 -1.321235 -0.656901 2 1 0 1.955834 -2.318173 -0.230445 3 1 0 1.892037 -1.382608 -1.731622 4 1 0 3.079868 -0.974647 -0.486378 5 6 0 1.067299 -0.364347 -0.006250 6 6 0 -0.357144 -0.847996 -0.331959 7 1 0 -0.416841 -1.893328 -0.017482 8 1 0 -0.482853 -0.831300 -1.417544 9 6 0 -1.543946 -0.120526 0.298692 10 1 0 -1.460941 -0.095283 1.394199 11 6 0 -2.868233 -0.856550 -0.021254 12 1 0 -2.806973 -1.863584 0.388189 13 1 0 -3.711879 -0.336959 0.426012 14 1 0 -3.012067 -0.916626 -1.098749 15 6 0 1.328820 -0.259509 1.490311 16 1 0 0.700783 0.495746 1.955648 17 1 0 1.136182 -1.220479 1.969102 18 1 0 2.368660 0.013150 1.665626 19 8 0 1.376274 0.869718 -0.671833 20 8 0 0.738541 1.968805 -0.040686 21 1 0 -0.093054 2.033043 -0.532833 22 8 0 -1.745008 1.150283 -0.165453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089501 0.000000 3 H 1.089800 1.769995 0.000000 4 H 1.088734 1.770315 1.768617 0.000000 5 C 1.525885 2.158053 2.166554 2.157179 0.000000 6 C 2.486282 2.742552 2.702533 3.442810 1.539169 7 H 2.623089 2.419801 2.920622 3.645657 2.130864 8 H 2.700866 3.093088 2.458189 3.685187 2.147735 9 C 3.918853 4.166305 4.185810 4.767129 2.640273 10 H 4.256852 4.388059 4.761347 4.992875 2.902698 11 C 4.992671 5.044970 5.085496 5.967428 3.966220 12 H 5.009275 4.824281 5.177415 6.017472 4.172921 13 H 5.956399 6.039794 6.095297 6.882364 4.798765 14 H 5.109273 5.234341 4.966679 6.122911 4.259083 15 C 2.505050 2.755403 3.458239 2.735853 1.522853 16 H 3.461160 3.777869 4.306189 3.712895 2.173279 17 H 2.786235 2.591287 3.780603 3.141294 2.154002 18 H 2.696068 3.033246 3.703593 2.472384 2.152026 19 O 2.295792 3.270071 2.542074 2.517601 1.435752 20 O 3.599377 4.460492 3.927058 3.787396 2.356452 21 H 3.988816 4.818969 4.128481 4.372161 2.714993 22 O 4.565404 5.072538 4.700694 5.281832 3.198206 6 7 8 9 10 6 C 0.000000 7 H 1.093242 0.000000 8 H 1.092967 1.758533 0.000000 9 C 1.528212 2.124419 2.139295 0.000000 10 H 2.182788 2.513156 3.066639 1.098938 0.000000 11 C 2.530252 2.661624 2.764109 1.548493 2.136236 12 H 2.748034 2.424496 3.118944 2.154413 2.439415 13 H 3.477057 3.671000 3.750957 2.182426 2.462217 14 H 2.764288 2.976286 2.550653 2.177612 3.048833 15 C 2.551364 2.826683 3.473432 3.113207 2.796243 16 H 2.856221 3.293934 3.813197 2.857290 2.310323 17 H 2.768330 2.609813 3.773872 3.344138 2.888188 18 H 3.487395 3.771807 4.283709 4.146669 3.840739 19 O 2.463898 3.358253 2.627908 3.232675 3.639987 20 O 3.036401 4.031317 3.350840 3.112914 3.340222 21 H 2.900083 3.973263 3.023097 2.726607 3.180306 22 O 2.438649 3.324077 2.662224 1.367776 2.016097 11 12 13 14 15 11 C 0.000000 12 H 1.088813 0.000000 13 H 1.087088 1.775069 0.000000 14 H 1.088711 1.774761 1.775006 0.000000 15 C 4.500727 4.570832 5.152415 5.096895 0.000000 16 H 4.298223 4.508627 4.743919 5.010927 1.086912 17 H 4.486569 4.296666 5.163858 5.168366 1.090785 18 H 5.570187 5.651650 6.215478 6.120333 1.089195 19 O 4.628076 5.108242 5.343279 4.757185 2.439728 20 O 4.581684 5.238493 5.033944 4.848945 2.767267 21 H 4.038946 4.837080 4.430823 4.188251 3.372037 22 O 2.304302 3.243098 2.535804 2.597805 3.765301 16 17 18 19 20 16 H 0.000000 17 H 1.770644 0.000000 18 H 1.760347 1.770011 0.000000 19 O 2.738576 3.376552 2.679973 0.000000 20 O 2.481266 3.790633 3.064862 1.418817 0.000000 21 H 3.030841 4.284403 3.869525 1.879247 0.968445 22 O 3.302936 4.298616 4.644156 3.174513 2.617931 21 22 21 H 0.000000 22 O 1.908713 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 6 0 2.050223 -1.341198 -0.641220 2 1 0 1.928964 -2.338672 -0.220084 3 1 0 1.890070 -1.396194 -1.717784 4 1 0 3.070195 -1.006629 -0.459392 5 6 0 1.059924 -0.376072 0.003890 6 6 0 -0.366546 -0.842539 -0.337626 7 1 0 -0.440830 -1.888450 -0.028222 8 1 0 -0.481524 -0.819916 -1.424293 9 6 0 -1.551306 -0.104602 0.284646 10 1 0 -1.478660 -0.084858 1.381003 11 6 0 -2.880472 -0.824560 -0.051222 12 1 0 -2.834311 -1.833913 0.354474 13 1 0 -3.722629 -0.297524 0.390099 14 1 0 -3.014499 -0.878537 -1.130303 15 6 0 1.308054 -0.280393 1.503343 16 1 0 0.683909 0.479826 1.965826 17 1 0 1.100180 -1.241160 1.976129 18 1 0 2.349091 -0.020010 1.689857 19 8 0 1.388950 0.857263 -0.653384 20 8 0 0.757299 1.960704 -0.023721 21 1 0 -0.068722 2.036210 -0.523594 22 8 0 -1.733810 1.170286 -0.175969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2971293 1.1975193 0.9734256 ********************************************************************** 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 -- -19.30802 -19.30221 -19.29578 -10.35752 -10.35318 Alpha occ. eigenvalues -- -10.30591 -10.29383 -10.28043 -10.27563 -1.22681 Alpha occ. eigenvalues -- -1.15055 -1.01446 -0.89965 -0.86579 -0.80279 Alpha occ. eigenvalues -- -0.79720 -0.70286 -0.66415 -0.61227 -0.59777 Alpha occ. eigenvalues -- -0.57386 -0.56936 -0.55045 -0.53016 -0.50910 Alpha occ. eigenvalues -- -0.50122 -0.48925 -0.47888 -0.47327 -0.46874 Alpha occ. eigenvalues -- -0.46081 -0.44434 -0.42950 -0.40483 -0.37842 Alpha occ. eigenvalues -- -0.36844 -0.35237 Alpha virt. eigenvalues -- 0.02553 0.03383 0.03562 0.04272 0.05087 Alpha virt. eigenvalues -- 0.05287 0.05865 0.06115 0.06444 0.07435 Alpha virt. eigenvalues -- 0.07724 0.07998 0.09597 0.10254 0.10674 Alpha virt. eigenvalues -- 0.10816 0.11374 0.11671 0.11856 0.12246 Alpha virt. eigenvalues -- 0.12798 0.13161 0.13764 0.14043 0.14204 Alpha virt. eigenvalues -- 0.14635 0.15144 0.15230 0.16086 0.16381 Alpha virt. eigenvalues -- 0.17102 0.17565 0.17760 0.18442 0.18822 Alpha virt. eigenvalues -- 0.19812 0.20232 0.21121 0.21310 0.21776 Alpha virt. eigenvalues -- 0.22311 0.22961 0.23080 0.23823 0.24254 Alpha virt. eigenvalues -- 0.24509 0.24957 0.25062 0.25427 0.26720 Alpha virt. eigenvalues -- 0.27275 0.27450 0.27888 0.28287 0.28750 Alpha virt. eigenvalues -- 0.29635 0.29746 0.30016 0.30241 0.31066 Alpha virt. eigenvalues -- 0.31277 0.32040 0.32597 0.33053 0.33460 Alpha virt. eigenvalues -- 0.33796 0.34432 0.35214 0.35450 0.35782 Alpha virt. eigenvalues -- 0.36627 0.37126 0.37426 0.37945 0.38004 Alpha virt. eigenvalues -- 0.38395 0.38806 0.38944 0.39497 0.39842 Alpha virt. eigenvalues -- 0.40227 0.41047 0.41512 0.41646 0.42414 Alpha virt. eigenvalues -- 0.42877 0.43693 0.43900 0.44275 0.44532 Alpha virt. eigenvalues -- 0.44618 0.45237 0.45882 0.46157 0.46754 Alpha virt. eigenvalues -- 0.46934 0.47235 0.47623 0.48388 0.48895 Alpha virt. eigenvalues -- 0.48958 0.49282 0.49826 0.50275 0.50797 Alpha virt. eigenvalues -- 0.51656 0.51836 0.52464 0.52710 0.53375 Alpha virt. eigenvalues -- 0.53756 0.53985 0.55232 0.55865 0.56332 Alpha virt. eigenvalues -- 0.56612 0.57564 0.58057 0.58703 0.59061 Alpha virt. eigenvalues -- 0.59343 0.59532 0.60219 0.60868 0.61809 Alpha virt. eigenvalues -- 0.62391 0.62817 0.63238 0.64083 0.64472 Alpha virt. eigenvalues -- 0.64962 0.65463 0.65910 0.67311 0.67963 Alpha virt. eigenvalues -- 0.68601 0.69404 0.69611 0.70060 0.71730 Alpha virt. eigenvalues -- 0.72395 0.72582 0.73640 0.74891 0.74938 Alpha virt. eigenvalues -- 0.75889 0.76248 0.77097 0.77314 0.77885 Alpha virt. eigenvalues -- 0.78531 0.79326 0.80013 0.80801 0.81170 Alpha virt. eigenvalues -- 0.81210 0.81696 0.82283 0.82801 0.83936 Alpha virt. eigenvalues -- 0.84869 0.85335 0.86396 0.86707 0.87358 Alpha virt. eigenvalues -- 0.87550 0.88620 0.88876 0.89325 0.89731 Alpha virt. eigenvalues -- 0.90678 0.91512 0.92281 0.92349 0.92911 Alpha virt. eigenvalues -- 0.93489 0.93775 0.94036 0.95506 0.96049 Alpha virt. eigenvalues -- 0.96242 0.96578 0.97073 0.98047 0.98246 Alpha virt. eigenvalues -- 0.99036 0.99314 1.00543 1.00780 1.01476 Alpha virt. eigenvalues -- 1.02083 1.02824 1.03318 1.03618 1.05234 Alpha virt. eigenvalues -- 1.05910 1.06160 1.07000 1.07563 1.08149 Alpha virt. eigenvalues -- 1.08313 1.08911 1.09746 1.10213 1.10570 Alpha virt. eigenvalues -- 1.10649 1.12051 1.12972 1.13261 1.13991 Alpha virt. eigenvalues -- 1.14637 1.14746 1.16212 1.17295 1.17568 Alpha virt. eigenvalues -- 1.18218 1.19053 1.19530 1.20128 1.20762 Alpha virt. eigenvalues -- 1.21205 1.22445 1.23062 1.23286 1.23473 Alpha virt. eigenvalues -- 1.24026 1.24611 1.26230 1.27629 1.28066 Alpha virt. eigenvalues -- 1.28697 1.29368 1.30686 1.31289 1.31597 Alpha virt. eigenvalues -- 1.32200 1.33412 1.33934 1.35072 1.35336 Alpha virt. eigenvalues -- 1.35912 1.36874 1.37129 1.38191 1.38483 Alpha virt. eigenvalues -- 1.39586 1.40166 1.41353 1.41605 1.42270 Alpha virt. eigenvalues -- 1.42887 1.43877 1.44561 1.45251 1.45963 Alpha virt. eigenvalues -- 1.46462 1.47252 1.47953 1.48662 1.49774 Alpha virt. eigenvalues -- 1.50537 1.51222 1.52149 1.52816 1.53382 Alpha virt. eigenvalues -- 1.54672 1.55129 1.55904 1.56881 1.57193 Alpha virt. eigenvalues -- 1.57658 1.58430 1.59025 1.59168 1.60312 Alpha virt. eigenvalues -- 1.60815 1.61611 1.61706 1.62525 1.62734 Alpha virt. eigenvalues -- 1.63008 1.63354 1.64053 1.65214 1.65693 Alpha virt. eigenvalues -- 1.66233 1.67028 1.67963 1.68722 1.69446 Alpha virt. eigenvalues -- 1.70078 1.70544 1.70862 1.71873 1.72562 Alpha virt. eigenvalues -- 1.72766 1.73973 1.74890 1.75143 1.77234 Alpha virt. eigenvalues -- 1.77734 1.78203 1.78820 1.79264 1.79752 Alpha virt. eigenvalues -- 1.80343 1.81227 1.81904 1.82871 1.83630 Alpha virt. eigenvalues -- 1.84622 1.85800 1.86295 1.87395 1.88192 Alpha virt. eigenvalues -- 1.88537 1.89349 1.90515 1.91654 1.92209 Alpha virt. eigenvalues -- 1.94113 1.94914 1.95545 1.96397 1.97713 Alpha virt. eigenvalues -- 1.97791 1.99158 2.00054 2.00959 2.02626 Alpha virt. eigenvalues -- 2.03064 2.03798 2.04621 2.06200 2.07060 Alpha virt. eigenvalues -- 2.07589 2.08410 2.09563 2.10573 2.11118 Alpha virt. eigenvalues -- 2.12375 2.12568 2.13083 2.14994 2.16142 Alpha virt. eigenvalues -- 2.17021 2.17473 2.18013 2.19381 2.19956 Alpha virt. eigenvalues -- 2.20796 2.22161 2.22945 2.23909 2.25605 Alpha virt. eigenvalues -- 2.25994 2.27642 2.29470 2.31203 2.32282 Alpha virt. eigenvalues -- 2.32699 2.33897 2.35894 2.36520 2.37769 Alpha virt. eigenvalues -- 2.39095 2.39444 2.41531 2.42982 2.43758 Alpha virt. eigenvalues -- 2.44107 2.45480 2.47246 2.48932 2.51367 Alpha virt. eigenvalues -- 2.51544 2.52948 2.54897 2.56901 2.58299 Alpha virt. eigenvalues -- 2.59584 2.59723 2.60430 2.63129 2.65260 Alpha virt. eigenvalues -- 2.65846 2.66958 2.69567 2.70910 2.72643 Alpha virt. eigenvalues -- 2.74397 2.75247 2.78786 2.79132 2.80923 Alpha virt. eigenvalues -- 2.83746 2.85725 2.86419 2.89617 2.90636 Alpha virt. eigenvalues -- 2.92417 2.96824 2.97138 2.99312 3.00904 Alpha virt. eigenvalues -- 3.02586 3.04959 3.05450 3.07939 3.10375 Alpha virt. eigenvalues -- 3.14144 3.15258 3.17855 3.19555 3.20949 Alpha virt. eigenvalues -- 3.23366 3.23966 3.24849 3.26439 3.27310 Alpha virt. eigenvalues -- 3.29481 3.31149 3.31700 3.34542 3.36268 Alpha virt. eigenvalues -- 3.37606 3.38263 3.40551 3.41879 3.42948 Alpha virt. eigenvalues -- 3.44214 3.45497 3.46380 3.46900 3.48724 Alpha virt. eigenvalues -- 3.50109 3.50195 3.51518 3.52736 3.53698 Alpha virt. eigenvalues -- 3.54440 3.54710 3.56226 3.56827 3.57723 Alpha virt. eigenvalues -- 3.60339 3.61363 3.61592 3.62275 3.63620 Alpha virt. eigenvalues -- 3.64986 3.65900 3.65942 3.67621 3.68565 Alpha virt. eigenvalues -- 3.69834 3.70356 3.71175 3.71976 3.73370 Alpha virt. eigenvalues -- 3.74800 3.75563 3.76760 3.78600 3.78859 Alpha virt. eigenvalues -- 3.80258 3.81005 3.81683 3.83047 3.85443 Alpha virt. eigenvalues -- 3.86390 3.87501 3.89357 3.90154 3.91077 Alpha virt. eigenvalues -- 3.91902 3.93039 3.94087 3.94600 3.96166 Alpha virt. eigenvalues -- 3.97239 3.99123 3.99919 4.00769 4.02764 Alpha virt. eigenvalues -- 4.03641 4.04480 4.04910 4.06979 4.07979 Alpha virt. eigenvalues -- 4.08332 4.10684 4.12597 4.13006 4.14370 Alpha virt. eigenvalues -- 4.15314 4.16241 4.16935 4.18879 4.19440 Alpha virt. eigenvalues -- 4.20311 4.21559 4.23956 4.25337 4.26905 Alpha virt. eigenvalues -- 4.28291 4.28783 4.29787 4.30922 4.31847 Alpha virt. eigenvalues -- 4.32964 4.36090 4.37343 4.39075 4.40374 Alpha virt. eigenvalues -- 4.41823 4.42989 4.43469 4.45848 4.47423 Alpha virt. eigenvalues -- 4.47587 4.49262 4.51752 4.53328 4.53574 Alpha virt. eigenvalues -- 4.54886 4.56575 4.57371 4.59888 4.60574 Alpha virt. eigenvalues -- 4.61508 4.62174 4.63579 4.65356 4.66359 Alpha virt. eigenvalues -- 4.68174 4.68812 4.69209 4.71401 4.73405 Alpha virt. eigenvalues -- 4.74242 4.75577 4.75937 4.79664 4.79941 Alpha virt. eigenvalues -- 4.81585 4.82898 4.83866 4.86861 4.87917 Alpha virt. eigenvalues -- 4.89054 4.91204 4.93158 4.93971 4.95775 Alpha virt. eigenvalues -- 4.97127 4.98604 4.99551 5.01206 5.02951 Alpha virt. eigenvalues -- 5.04294 5.05901 5.07129 5.08906 5.09738 Alpha virt. eigenvalues -- 5.11143 5.12081 5.14197 5.14785 5.16652 Alpha virt. eigenvalues -- 5.17991 5.18564 5.19472 5.20458 5.21527 Alpha virt. eigenvalues -- 5.23435 5.24325 5.26211 5.26860 5.29146 Alpha virt. eigenvalues -- 5.30640 5.31266 5.31567 5.33305 5.34077 Alpha virt. eigenvalues -- 5.34187 5.38091 5.39365 5.40795 5.43021 Alpha virt. eigenvalues -- 5.45501 5.47898 5.49538 5.52162 5.55194 Alpha virt. eigenvalues -- 5.55996 5.58022 5.58672 5.61993 5.63095 Alpha virt. eigenvalues -- 5.66009 5.66828 5.69064 5.72488 5.78879 Alpha virt. eigenvalues -- 5.83617 5.84979 5.86613 5.87759 5.88105 Alpha virt. eigenvalues -- 5.89034 5.91066 5.93724 5.96721 5.98841 Alpha virt. eigenvalues -- 6.01305 6.03498 6.07405 6.09709 6.10110 Alpha virt. eigenvalues -- 6.14538 6.25532 6.35784 6.37568 6.41082 Alpha virt. eigenvalues -- 6.42872 6.47111 6.50864 6.53511 6.55707 Alpha virt. eigenvalues -- 6.55992 6.58394 6.60429 6.63992 6.66203 Alpha virt. eigenvalues -- 6.68349 6.69863 6.71881 6.75424 6.76086 Alpha virt. eigenvalues -- 6.79286 6.81499 6.82787 6.85512 6.87348 Alpha virt. eigenvalues -- 6.98536 6.99624 7.02345 7.05712 7.07341 Alpha virt. eigenvalues -- 7.10807 7.12372 7.13275 7.18103 7.22898 Alpha virt. eigenvalues -- 7.27680 7.34432 7.43053 7.45407 7.48188 Alpha virt. eigenvalues -- 7.52232 7.58603 7.75572 7.82096 7.92131 Alpha virt. eigenvalues -- 8.27703 8.46419 14.93919 15.77933 15.90923 Alpha virt. eigenvalues -- 17.41378 17.67787 17.76367 18.07167 18.31631 Alpha virt. eigenvalues -- 19.60460 Beta occ. eigenvalues -- -19.30218 -19.29480 -19.28850 -10.35792 -10.35316 Beta occ. eigenvalues -- -10.30398 -10.29372 -10.28042 -10.27562 -1.22538 Beta occ. eigenvalues -- -1.09848 -1.01308 -0.89388 -0.85678 -0.80035 Beta occ. eigenvalues -- -0.79685 -0.69589 -0.65936 -0.61019 -0.58542 Beta occ. eigenvalues -- -0.56516 -0.55839 -0.54805 -0.50782 -0.50112 Beta occ. eigenvalues -- -0.49878 -0.47873 -0.47503 -0.46740 -0.46560 Beta occ. eigenvalues -- -0.45894 -0.43382 -0.42489 -0.36862 -0.36173 Beta occ. eigenvalues -- -0.35001 Beta virt. eigenvalues -- -0.07724 0.02651 0.03415 0.03590 0.04289 Beta virt. eigenvalues -- 0.05101 0.05317 0.05919 0.06136 0.06447 Beta virt. eigenvalues -- 0.07453 0.07767 0.08016 0.09623 0.10295 Beta virt. eigenvalues -- 0.10726 0.10847 0.11497 0.11700 0.11862 Beta virt. eigenvalues -- 0.12298 0.12841 0.13206 0.13795 0.14124 Beta virt. eigenvalues -- 0.14251 0.14669 0.15209 0.15262 0.16108 Beta virt. eigenvalues -- 0.16476 0.17132 0.17597 0.17865 0.18475 Beta virt. eigenvalues -- 0.18856 0.19852 0.20263 0.21174 0.21389 Beta virt. eigenvalues -- 0.21842 0.22400 0.22987 0.23143 0.23983 Beta virt. eigenvalues -- 0.24292 0.24604 0.25008 0.25184 0.25581 Beta virt. eigenvalues -- 0.26785 0.27353 0.27510 0.27980 0.28359 Beta virt. eigenvalues -- 0.28759 0.29706 0.29808 0.30049 0.30391 Beta virt. eigenvalues -- 0.31118 0.31351 0.32104 0.32646 0.33129 Beta virt. eigenvalues -- 0.33534 0.33989 0.34441 0.35301 0.35510 Beta virt. eigenvalues -- 0.35810 0.36659 0.37175 0.37582 0.38068 Beta virt. eigenvalues -- 0.38159 0.38442 0.38840 0.39009 0.39672 Beta virt. eigenvalues -- 0.39884 0.40298 0.41134 0.41554 0.41744 Beta virt. eigenvalues -- 0.42441 0.43048 0.43730 0.44024 0.44434 Beta virt. eigenvalues -- 0.44601 0.44699 0.45377 0.45936 0.46254 Beta virt. eigenvalues -- 0.46857 0.46988 0.47279 0.47697 0.48488 Beta virt. eigenvalues -- 0.48918 0.49023 0.49313 0.49859 0.50285 Beta virt. eigenvalues -- 0.50836 0.51731 0.51881 0.52511 0.52783 Beta virt. eigenvalues -- 0.53462 0.53898 0.54018 0.55281 0.55908 Beta virt. eigenvalues -- 0.56357 0.56639 0.57593 0.58193 0.58734 Beta virt. eigenvalues -- 0.59144 0.59385 0.59592 0.60481 0.60940 Beta virt. eigenvalues -- 0.61909 0.62432 0.62885 0.63305 0.64122 Beta virt. eigenvalues -- 0.64540 0.65006 0.65493 0.65986 0.67428 Beta virt. eigenvalues -- 0.68004 0.68671 0.69466 0.69743 0.70370 Beta virt. eigenvalues -- 0.71867 0.72567 0.72641 0.73723 0.74934 Beta virt. eigenvalues -- 0.74984 0.75982 0.76300 0.77140 0.77410 Beta virt. eigenvalues -- 0.77966 0.78606 0.79382 0.80072 0.80827 Beta virt. eigenvalues -- 0.81203 0.81250 0.81769 0.82339 0.82852 Beta virt. eigenvalues -- 0.84014 0.84925 0.85414 0.86461 0.86802 Beta virt. eigenvalues -- 0.87422 0.87595 0.88688 0.88948 0.89367 Beta virt. eigenvalues -- 0.89814 0.90770 0.91576 0.92306 0.92376 Beta virt. eigenvalues -- 0.92998 0.93564 0.93879 0.94054 0.95611 Beta virt. eigenvalues -- 0.96255 0.96327 0.96635 0.97126 0.98143 Beta virt. eigenvalues -- 0.98327 0.99078 0.99409 1.00644 1.00849 Beta virt. eigenvalues -- 1.01549 1.02170 1.02854 1.03421 1.03661 Beta virt. eigenvalues -- 1.05291 1.05971 1.06228 1.07038 1.07616 Beta virt. eigenvalues -- 1.08193 1.08362 1.08982 1.09788 1.10280 Beta virt. eigenvalues -- 1.10658 1.10828 1.12134 1.13021 1.13313 Beta virt. eigenvalues -- 1.14051 1.14717 1.14837 1.16234 1.17308 Beta virt. eigenvalues -- 1.17736 1.18329 1.19099 1.19648 1.20155 Beta virt. eigenvalues -- 1.20873 1.21308 1.22513 1.23184 1.23384 Beta virt. eigenvalues -- 1.23704 1.24085 1.24677 1.26257 1.27660 Beta virt. eigenvalues -- 1.28143 1.28853 1.29447 1.30765 1.31309 Beta virt. eigenvalues -- 1.31721 1.32293 1.33454 1.34024 1.35140 Beta virt. eigenvalues -- 1.35409 1.35990 1.37032 1.37232 1.38251 Beta virt. eigenvalues -- 1.38554 1.39674 1.40213 1.41419 1.41735 Beta virt. eigenvalues -- 1.42339 1.43077 1.44057 1.44595 1.45344 Beta virt. eigenvalues -- 1.46020 1.46503 1.47436 1.48072 1.48691 Beta virt. eigenvalues -- 1.49941 1.50574 1.51308 1.52392 1.52936 Beta virt. eigenvalues -- 1.53415 1.54730 1.55203 1.55948 1.57002 Beta virt. eigenvalues -- 1.57218 1.57767 1.58470 1.59062 1.59218 Beta virt. eigenvalues -- 1.60357 1.60870 1.61673 1.61750 1.62570 Beta virt. eigenvalues -- 1.62839 1.63034 1.63383 1.64123 1.65325 Beta virt. eigenvalues -- 1.65839 1.66269 1.67065 1.68051 1.68756 Beta virt. eigenvalues -- 1.69480 1.70135 1.70720 1.70944 1.71993 Beta virt. eigenvalues -- 1.72686 1.72940 1.74096 1.74955 1.75220 Beta virt. eigenvalues -- 1.77370 1.77796 1.78295 1.78888 1.79418 Beta virt. eigenvalues -- 1.79905 1.80473 1.81308 1.82010 1.82929 Beta virt. eigenvalues -- 1.83755 1.84736 1.85879 1.86432 1.87477 Beta virt. eigenvalues -- 1.88243 1.88619 1.89460 1.90612 1.91747 Beta virt. eigenvalues -- 1.92336 1.94257 1.95090 1.95607 1.96476 Beta virt. eigenvalues -- 1.97821 1.97876 1.99258 2.00096 2.01052 Beta virt. eigenvalues -- 2.02697 2.03349 2.03885 2.04842 2.06355 Beta virt. eigenvalues -- 2.07238 2.07798 2.08516 2.09692 2.10727 Beta virt. eigenvalues -- 2.11353 2.12439 2.12746 2.13235 2.15179 Beta virt. eigenvalues -- 2.16278 2.17136 2.17700 2.18205 2.19529 Beta virt. eigenvalues -- 2.20274 2.21271 2.22351 2.23135 2.24089 Beta virt. eigenvalues -- 2.25798 2.26123 2.27765 2.29577 2.31401 Beta virt. eigenvalues -- 2.32483 2.33067 2.34115 2.36017 2.36730 Beta virt. eigenvalues -- 2.37915 2.39216 2.39788 2.41989 2.43163 Beta virt. eigenvalues -- 2.44036 2.44202 2.45630 2.47784 2.49159 Beta virt. eigenvalues -- 2.51612 2.52122 2.53612 2.55283 2.57098 Beta virt. eigenvalues -- 2.58884 2.59966 2.60169 2.60769 2.63469 Beta virt. eigenvalues -- 2.65462 2.66482 2.67255 2.70031 2.71272 Beta virt. eigenvalues -- 2.72883 2.74548 2.75879 2.79115 2.79450 Beta virt. eigenvalues -- 2.81398 2.84455 2.86093 2.86780 2.89969 Beta virt. eigenvalues -- 2.91427 2.93269 2.97018 2.97707 2.99608 Beta virt. eigenvalues -- 3.01094 3.02921 3.05227 3.05628 3.08080 Beta virt. eigenvalues -- 3.10918 3.14238 3.15374 3.18111 3.19673 Beta virt. eigenvalues -- 3.21139 3.23643 3.24053 3.24987 3.26499 Beta virt. eigenvalues -- 3.27397 3.29673 3.31216 3.31819 3.34711 Beta virt. eigenvalues -- 3.36311 3.37710 3.38331 3.40679 3.41970 Beta virt. eigenvalues -- 3.43038 3.44419 3.45574 3.46452 3.47025 Beta virt. eigenvalues -- 3.48837 3.50252 3.50353 3.51634 3.52913 Beta virt. eigenvalues -- 3.53761 3.54531 3.54786 3.56307 3.56938 Beta virt. eigenvalues -- 3.57827 3.60610 3.61422 3.61665 3.62422 Beta virt. eigenvalues -- 3.63710 3.65049 3.65983 3.66031 3.67707 Beta virt. eigenvalues -- 3.68640 3.70066 3.70453 3.71258 3.72091 Beta virt. eigenvalues -- 3.73421 3.74930 3.75644 3.76848 3.78703 Beta virt. eigenvalues -- 3.78979 3.80352 3.81050 3.81808 3.83179 Beta virt. eigenvalues -- 3.85545 3.86630 3.87574 3.89513 3.90240 Beta virt. eigenvalues -- 3.91140 3.92067 3.93170 3.94208 3.94803 Beta virt. eigenvalues -- 3.96362 3.97345 3.99268 3.99963 4.00844 Beta virt. eigenvalues -- 4.02987 4.03753 4.04546 4.04995 4.07100 Beta virt. eigenvalues -- 4.08074 4.08481 4.10982 4.12669 4.13178 Beta virt. eigenvalues -- 4.14519 4.15599 4.16300 4.17076 4.18959 Beta virt. eigenvalues -- 4.19839 4.20428 4.21655 4.24130 4.25526 Beta virt. eigenvalues -- 4.27091 4.28406 4.29025 4.30018 4.30979 Beta virt. eigenvalues -- 4.32327 4.33115 4.36204 4.37476 4.39155 Beta virt. eigenvalues -- 4.40549 4.41906 4.43055 4.43836 4.46035 Beta virt. eigenvalues -- 4.47518 4.47745 4.49471 4.51871 4.53383 Beta virt. eigenvalues -- 4.53765 4.54976 4.56667 4.57473 4.60003 Beta virt. eigenvalues -- 4.60652 4.61654 4.62310 4.63647 4.65496 Beta virt. eigenvalues -- 4.66433 4.68574 4.69035 4.69296 4.71464 Beta virt. eigenvalues -- 4.73453 4.74715 4.75674 4.76072 4.79779 Beta virt. eigenvalues -- 4.80171 4.81845 4.82997 4.84001 4.86906 Beta virt. eigenvalues -- 4.88021 4.89172 4.91364 4.93423 4.94193 Beta virt. eigenvalues -- 4.95886 4.97563 4.99266 4.99751 5.01441 Beta virt. eigenvalues -- 5.03068 5.04435 5.06050 5.07265 5.09206 Beta virt. eigenvalues -- 5.09846 5.11446 5.12169 5.14295 5.15244 Beta virt. eigenvalues -- 5.16904 5.18143 5.18658 5.19548 5.20788 Beta virt. eigenvalues -- 5.21689 5.23649 5.24604 5.26320 5.27249 Beta virt. eigenvalues -- 5.29864 5.30832 5.31557 5.31726 5.33528 Beta virt. eigenvalues -- 5.34195 5.34272 5.38327 5.39438 5.41014 Beta virt. eigenvalues -- 5.43202 5.45609 5.47975 5.49613 5.52345 Beta virt. eigenvalues -- 5.55381 5.56178 5.58046 5.58768 5.62111 Beta virt. eigenvalues -- 5.63472 5.66194 5.66955 5.69145 5.72654 Beta virt. eigenvalues -- 5.79072 5.83914 5.85041 5.86762 5.87860 Beta virt. eigenvalues -- 5.88258 5.89129 5.91220 5.93891 5.96986 Beta virt. eigenvalues -- 5.98998 6.01384 6.03658 6.08384 6.09889 Beta virt. eigenvalues -- 6.10925 6.14612 6.25698 6.36062 6.37800 Beta virt. eigenvalues -- 6.42121 6.43360 6.50274 6.51907 6.54305 Beta virt. eigenvalues -- 6.56473 6.56550 6.58883 6.62598 6.64501 Beta virt. eigenvalues -- 6.67498 6.69623 6.70629 6.74026 6.75614 Beta virt. eigenvalues -- 6.77050 6.81651 6.82389 6.84353 6.86159 Beta virt. eigenvalues -- 6.90157 7.00261 7.02565 7.02868 7.07347 Beta virt. eigenvalues -- 7.08970 7.11857 7.13876 7.16406 7.19195 Beta virt. eigenvalues -- 7.25335 7.29004 7.35311 7.44014 7.46676 Beta virt. eigenvalues -- 7.50027 7.55794 7.61507 7.76030 7.82256 Beta virt. eigenvalues -- 7.92664 8.27851 8.46461 14.96871 15.78015 Beta virt. eigenvalues -- 15.91146 17.41510 17.67819 17.76495 18.07197 Beta virt. eigenvalues -- 18.31668 19.60476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.157250 0.436446 0.482891 0.424124 -0.815704 -0.091427 2 H 0.436446 0.398287 -0.007932 -0.024207 -0.049087 -0.002003 3 H 0.482891 -0.007932 0.432960 0.003174 -0.107688 -0.027204 4 H 0.424124 -0.024207 0.003174 0.436426 -0.062648 0.002434 5 C -0.815704 -0.049087 -0.107688 -0.062648 7.124569 -0.603904 6 C -0.091427 -0.002003 -0.027204 0.002434 -0.603904 6.860924 7 H -0.046224 -0.026398 -0.001568 -0.000283 0.077810 0.159570 8 H -0.105555 0.009225 -0.042191 -0.009870 -0.248399 0.488573 9 C -0.006171 0.007825 0.001965 -0.003711 -0.011874 -0.179121 10 H 0.010449 0.003155 0.000034 -0.001454 0.027646 -0.198976 11 C -0.015064 -0.000402 -0.002561 0.000571 -0.036467 0.156006 12 H -0.002641 -0.000016 -0.000339 0.000042 -0.000568 0.026577 13 H -0.000194 0.000009 -0.000185 0.000015 -0.012718 0.011247 14 H -0.000874 -0.000241 -0.000254 0.000128 0.013963 -0.016786 15 C -0.046875 -0.010698 0.008601 -0.032859 -0.596875 -0.028632 16 H 0.046469 0.002391 0.002656 -0.001972 -0.107395 -0.058194 17 H -0.021629 -0.003357 -0.002659 0.000382 0.095270 -0.014640 18 H -0.056708 0.001790 -0.004722 -0.021711 -0.122657 0.040539 19 O 0.077671 -0.009547 0.035631 0.032444 -0.740103 0.268763 20 O 0.008049 0.001974 -0.002808 -0.006374 -0.040493 -0.034666 21 H 0.003594 0.001068 -0.001218 -0.000991 -0.023296 0.040890 22 O -0.005518 -0.000709 -0.000261 0.000842 -0.003697 0.156379 7 8 9 10 11 12 1 C -0.046224 -0.105555 -0.006171 0.010449 -0.015064 -0.002641 2 H -0.026398 0.009225 0.007825 0.003155 -0.000402 -0.000016 3 H -0.001568 -0.042191 0.001965 0.000034 -0.002561 -0.000339 4 H -0.000283 -0.009870 -0.003711 -0.001454 0.000571 0.000042 5 C 0.077810 -0.248399 -0.011874 0.027646 -0.036467 -0.000568 6 C 0.159570 0.488573 -0.179121 -0.198976 0.156006 0.026577 7 H 0.627987 -0.116880 -0.003774 -0.007911 -0.024830 -0.008836 8 H -0.116880 0.724038 -0.087251 0.019206 -0.012361 0.003445 9 C -0.003774 -0.087251 5.948305 0.543859 -0.410683 -0.048302 10 H -0.007911 0.019206 0.543859 0.631186 -0.156233 -0.013848 11 C -0.024830 -0.012361 -0.410683 -0.156233 6.330743 0.422043 12 H -0.008836 0.003445 -0.048302 -0.013848 0.422043 0.364724 13 H -0.006216 -0.000240 -0.040236 -0.028684 0.432453 -0.010298 14 H 0.014768 -0.028582 -0.034110 -0.005043 0.394942 -0.003572 15 C 0.018621 0.036275 -0.060958 -0.029159 -0.003893 0.002631 16 H -0.004806 0.000003 -0.024923 -0.027362 0.000606 0.000856 17 H -0.009805 0.007102 -0.012240 -0.000434 0.002770 0.001117 18 H 0.004630 0.007948 0.008659 0.005329 -0.001140 -0.000138 19 O -0.006056 0.017960 -0.006700 0.006809 0.000959 -0.000567 20 O -0.005508 -0.006071 0.005423 -0.009330 -0.001694 0.000490 21 H -0.004461 0.011378 -0.005859 -0.001517 -0.002615 0.000314 22 O -0.002880 -0.007999 -0.417599 -0.014984 0.048602 -0.005275 13 14 15 16 17 18 1 C -0.000194 -0.000874 -0.046875 0.046469 -0.021629 -0.056708 2 H 0.000009 -0.000241 -0.010698 0.002391 -0.003357 0.001790 3 H -0.000185 -0.000254 0.008601 0.002656 -0.002659 -0.004722 4 H 0.000015 0.000128 -0.032859 -0.001972 0.000382 -0.021711 5 C -0.012718 0.013963 -0.596875 -0.107395 0.095270 -0.122657 6 C 0.011247 -0.016786 -0.028632 -0.058194 -0.014640 0.040539 7 H -0.006216 0.014768 0.018621 -0.004806 -0.009805 0.004630 8 H -0.000240 -0.028582 0.036275 0.000003 0.007102 0.007948 9 C -0.040236 -0.034110 -0.060958 -0.024923 -0.012240 0.008659 10 H -0.028684 -0.005043 -0.029159 -0.027362 -0.000434 0.005329 11 C 0.432453 0.394942 -0.003893 0.000606 0.002770 -0.001140 12 H -0.010298 -0.003572 0.002631 0.000856 0.001117 -0.000138 13 H 0.398257 -0.013241 -0.000819 -0.000252 -0.000197 -0.000087 14 H -0.013241 0.398703 -0.002619 -0.000507 -0.000334 -0.000133 15 C -0.000819 -0.002619 6.723490 0.413430 0.316804 0.533317 16 H -0.000252 -0.000507 0.413430 0.435345 -0.017197 -0.032242 17 H -0.000197 -0.000334 0.316804 -0.017197 0.387313 -0.018857 18 H -0.000087 -0.000133 0.533317 -0.032242 -0.018857 0.490433 19 O 0.001167 -0.000918 0.102958 0.011036 -0.014654 -0.005803 20 O -0.000522 0.000108 0.000853 -0.002568 0.005828 -0.008188 21 H -0.000376 -0.001292 -0.008698 -0.003260 -0.002217 0.003801 22 O 0.002861 0.030625 0.002472 -0.003626 0.000783 -0.000452 19 20 21 22 1 C 0.077671 0.008049 0.003594 -0.005518 2 H -0.009547 0.001974 0.001068 -0.000709 3 H 0.035631 -0.002808 -0.001218 -0.000261 4 H 0.032444 -0.006374 -0.000991 0.000842 5 C -0.740103 -0.040493 -0.023296 -0.003697 6 C 0.268763 -0.034666 0.040890 0.156379 7 H -0.006056 -0.005508 -0.004461 -0.002880 8 H 0.017960 -0.006071 0.011378 -0.007999 9 C -0.006700 0.005423 -0.005859 -0.417599 10 H 0.006809 -0.009330 -0.001517 -0.014984 11 C 0.000959 -0.001694 -0.002615 0.048602 12 H -0.000567 0.000490 0.000314 -0.005275 13 H 0.001167 -0.000522 -0.000376 0.002861 14 H -0.000918 0.000108 -0.001292 0.030625 15 C 0.102958 0.000853 -0.008698 0.002472 16 H 0.011036 -0.002568 -0.003260 -0.003626 17 H -0.014654 0.005828 -0.002217 0.000783 18 H -0.005803 -0.008188 0.003801 -0.000452 19 O 9.032991 -0.211830 0.042758 0.008540 20 O -0.211830 8.549800 0.175869 -0.019178 21 H 0.042758 0.175869 0.578786 -0.000355 22 O 0.008540 -0.019178 -0.000355 8.997021 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006782 0.002705 -0.000940 -0.002526 -0.010162 -0.001200 2 H 0.002705 0.005510 -0.001630 -0.001804 -0.007215 -0.000037 3 H -0.000940 -0.001630 0.002159 -0.000210 0.000004 0.000709 4 H -0.002526 -0.001804 -0.000210 0.001368 0.003346 0.000663 5 C -0.010162 -0.007215 0.000004 0.003346 0.044434 -0.003693 6 C -0.001200 -0.000037 0.000709 0.000663 -0.003693 0.028595 7 H -0.003979 -0.006284 0.002005 0.001139 0.023188 0.003564 8 H 0.004570 0.004401 -0.001621 -0.000821 -0.027874 -0.018065 9 C -0.000268 0.001666 0.000464 -0.000497 0.007362 -0.018918 10 H 0.000677 0.000728 -0.000180 -0.000093 -0.007568 -0.004454 11 C -0.000628 -0.000645 0.000063 0.000103 0.003884 0.013540 12 H 0.000299 0.000185 -0.000058 -0.000023 -0.000597 -0.004349 13 H -0.000115 -0.000078 0.000020 0.000011 0.000471 0.004037 14 H -0.000318 -0.000190 0.000041 0.000030 0.001721 0.009861 15 C 0.002771 0.001992 -0.000751 -0.000466 -0.012025 -0.001722 16 H 0.001404 0.000685 -0.000179 -0.000340 -0.003110 -0.003185 17 H 0.001429 0.000761 -0.000118 -0.000179 -0.002637 -0.001015 18 H -0.003016 -0.001229 0.000310 0.000719 0.004419 0.002408 19 O 0.000338 0.000511 0.000162 -0.000152 -0.005107 0.002029 20 O 0.001977 0.000181 -0.000063 -0.000091 -0.002393 -0.000563 21 H -0.000695 -0.000076 -0.000022 0.000033 -0.000669 0.001217 22 O 0.000419 0.000123 -0.000223 -0.000078 -0.008920 0.028713 7 8 9 10 11 12 1 C -0.003979 0.004570 -0.000268 0.000677 -0.000628 0.000299 2 H -0.006284 0.004401 0.001666 0.000728 -0.000645 0.000185 3 H 0.002005 -0.001621 0.000464 -0.000180 0.000063 -0.000058 4 H 0.001139 -0.000821 -0.000497 -0.000093 0.000103 -0.000023 5 C 0.023188 -0.027874 0.007362 -0.007568 0.003884 -0.000597 6 C 0.003564 -0.018065 -0.018918 -0.004454 0.013540 -0.004349 7 H 0.047322 -0.043728 -0.009815 -0.016798 0.012098 -0.003596 8 H -0.043728 0.067141 0.007180 0.013214 -0.009916 0.003952 9 C -0.009815 0.007180 0.153448 0.014721 -0.049453 0.013175 10 H -0.016798 0.013214 0.014721 0.030674 -0.007573 0.007383 11 C 0.012098 -0.009916 -0.049453 -0.007573 0.122544 -0.003712 12 H -0.003596 0.003952 0.013175 0.007383 -0.003712 0.004565 13 H 0.002380 -0.002468 -0.014545 -0.007283 0.008471 -0.003117 14 H 0.005237 -0.008123 -0.030730 -0.006127 0.014401 -0.002075 15 C -0.006920 0.007608 -0.001688 0.003481 -0.001814 0.000852 16 H -0.002596 0.001852 -0.004324 0.003665 -0.000791 0.000244 17 H -0.002268 0.001004 -0.000472 0.001255 -0.000217 0.000008 18 H 0.001551 -0.000509 0.001150 -0.000885 0.000137 -0.000047 19 O -0.003163 0.004741 -0.000752 0.000695 -0.000595 0.000088 20 O 0.000376 -0.000272 0.002690 -0.002321 0.000522 -0.000083 21 H -0.000249 0.001385 -0.002562 0.000426 -0.000127 0.000056 22 O 0.002776 -0.001099 -0.202851 0.000126 0.020422 -0.006160 13 14 15 16 17 18 1 C -0.000115 -0.000318 0.002771 0.001404 0.001429 -0.003016 2 H -0.000078 -0.000190 0.001992 0.000685 0.000761 -0.001229 3 H 0.000020 0.000041 -0.000751 -0.000179 -0.000118 0.000310 4 H 0.000011 0.000030 -0.000466 -0.000340 -0.000179 0.000719 5 C 0.000471 0.001721 -0.012025 -0.003110 -0.002637 0.004419 6 C 0.004037 0.009861 -0.001722 -0.003185 -0.001015 0.002408 7 H 0.002380 0.005237 -0.006920 -0.002596 -0.002268 0.001551 8 H -0.002468 -0.008123 0.007608 0.001852 0.001004 -0.000509 9 C -0.014545 -0.030730 -0.001688 -0.004324 -0.000472 0.001150 10 H -0.007283 -0.006127 0.003481 0.003665 0.001255 -0.000885 11 C 0.008471 0.014401 -0.001814 -0.000791 -0.000217 0.000137 12 H -0.003117 -0.002075 0.000852 0.000244 0.000008 -0.000047 13 H 0.001048 0.004071 -0.000640 -0.000196 -0.000013 0.000003 14 H 0.004071 0.008131 -0.000875 -0.000130 -0.000012 -0.000013 15 C -0.000640 -0.000875 0.009151 0.002774 0.000998 -0.004719 16 H -0.000196 -0.000130 0.002774 0.003961 0.000904 -0.003769 17 H -0.000013 -0.000012 0.000998 0.000904 0.000858 -0.001374 18 H 0.000003 -0.000013 -0.004719 -0.003769 -0.001374 0.006796 19 O -0.000059 -0.000187 0.000211 0.000010 0.000243 0.000004 20 O 0.000149 0.000030 0.000765 -0.000014 0.000080 -0.000616 21 H -0.000062 -0.000101 0.000181 -0.000241 0.000135 0.000119 22 O 0.008914 0.013138 0.000822 0.002721 0.000466 -0.000965 19 20 21 22 1 C 0.000338 0.001977 -0.000695 0.000419 2 H 0.000511 0.000181 -0.000076 0.000123 3 H 0.000162 -0.000063 -0.000022 -0.000223 4 H -0.000152 -0.000091 0.000033 -0.000078 5 C -0.005107 -0.002393 -0.000669 -0.008920 6 C 0.002029 -0.000563 0.001217 0.028713 7 H -0.003163 0.000376 -0.000249 0.002776 8 H 0.004741 -0.000272 0.001385 -0.001099 9 C -0.000752 0.002690 -0.002562 -0.202851 10 H 0.000695 -0.002321 0.000426 0.000126 11 C -0.000595 0.000522 -0.000127 0.020422 12 H 0.000088 -0.000083 0.000056 -0.006160 13 H -0.000059 0.000149 -0.000062 0.008914 14 H -0.000187 0.000030 -0.000101 0.013138 15 C 0.000211 0.000765 0.000181 0.000822 16 H 0.000010 -0.000014 -0.000241 0.002721 17 H 0.000243 0.000080 0.000135 0.000466 18 H 0.000004 -0.000616 0.000119 -0.000965 19 O 0.002803 -0.001702 -0.000007 0.000130 20 O -0.001702 0.042092 0.002810 -0.010319 21 H -0.000007 0.002810 -0.008343 0.002246 22 O 0.000130 -0.010319 0.002246 1.056148 Mulliken charges and spin densities: 1 2 1 C -1.432358 -0.000477 2 H 0.272427 0.000260 3 H 0.233678 -0.000057 4 H 0.265500 0.000134 5 C 2.244317 -0.003140 6 C -0.956349 0.038137 7 H 0.373051 0.002243 8 H 0.340246 0.002551 9 C 0.837475 -0.135020 10 H 0.247261 0.023762 11 C -1.121750 0.120714 12 H 0.272159 0.006989 13 H 0.268256 0.001000 14 H 0.255267 0.007780 15 C -1.337366 -0.000014 16 H 0.371513 -0.000656 17 H 0.300853 -0.000162 18 H 0.176392 0.000474 19 O -0.643507 0.000241 20 O -0.399165 0.033236 21 H 0.197697 -0.004546 22 O -0.765594 0.906549 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.660754 -0.000140 5 C 2.244317 -0.003140 6 C -0.243052 0.042931 9 C 1.084735 -0.111258 11 C -0.326069 0.136484 15 C -0.488608 -0.000357 19 O -0.643507 0.000241 20 O -0.201469 0.028690 22 O -0.765594 0.906549 Electronic spatial extent (au): = 1340.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6611 Y= -3.5001 Z= 0.6524 Tot= 3.9288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1558 YY= -58.5941 ZZ= -55.5136 XY= -0.7623 XZ= 0.7115 YZ= -0.1978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2653 YY= -2.1729 ZZ= 0.9076 XY= -0.7623 XZ= 0.7115 YZ= -0.1978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3484 YYY= 7.3088 ZZZ= -4.0553 XYY= -3.9132 XXY= -7.3223 XXZ= 2.8165 XZZ= -2.2100 YZZ= 4.2665 YYZ= -1.7935 XYZ= 1.5710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.0237 YYYY= -455.7638 ZZZZ= -248.0592 XXXY= 11.2549 XXXZ= -0.0064 YYYX= -4.5180 YYYZ= -15.2627 ZZZX= -2.3819 ZZZY= 0.5972 XXYY= -265.6547 XXZZ= -213.3922 YYZZ= -117.1392 XXYZ= 3.1800 YYXZ= -0.4814 ZZXY= 0.3658 N-N= 5.125137909487D+02 E-N=-2.105349764535D+03 KE= 4.592941068217D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00004 -0.04308 -0.01537 -0.01437 2 H(1) -0.00001 -0.02560 -0.00914 -0.00854 3 H(1) 0.00000 -0.00962 -0.00343 -0.00321 4 H(1) 0.00016 0.70210 0.25053 0.23419 5 C(13) 0.00205 2.30521 0.82255 0.76893 6 C(13) 0.00249 2.79566 0.99756 0.93253 7 H(1) -0.00011 -0.49825 -0.17779 -0.16620 8 H(1) 0.00010 0.45867 0.16366 0.15300 9 C(13) -0.02830 -31.81338 -11.35180 -10.61180 10 H(1) 0.01577 70.48047 25.14918 23.50975 11 C(13) 0.06975 78.41252 27.97953 26.15560 12 H(1) 0.00632 28.22890 10.07277 9.41615 13 H(1) -0.00133 -5.94217 -2.12031 -1.98209 14 H(1) -0.00163 -7.27120 -2.59454 -2.42541 15 C(13) 0.00042 0.47608 0.16988 0.15880 16 H(1) 0.00004 0.16496 0.05886 0.05503 17 H(1) 0.00002 0.07944 0.02835 0.02650 18 H(1) 0.00007 0.30159 0.10761 0.10060 19 O(17) 0.00004 -0.02396 -0.00855 -0.00799 20 O(17) 0.00145 -0.87856 -0.31349 -0.29306 21 H(1) -0.00147 -6.55452 -2.33882 -2.18635 22 O(17) 0.03374 -20.45297 -7.29813 -6.82238 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002187 -0.000515 -0.001672 2 Atom 0.000713 0.000504 -0.001216 3 Atom 0.001046 -0.000199 -0.000847 4 Atom 0.001478 -0.000421 -0.001057 5 Atom 0.005898 -0.001240 -0.004658 6 Atom 0.000280 0.010653 -0.010932 7 Atom -0.000902 0.005464 -0.004562 8 Atom -0.001436 0.002778 -0.001342 9 Atom 0.004514 0.018451 -0.022965 10 Atom -0.011995 -0.001877 0.013873 11 Atom 0.046204 0.026172 -0.072376 12 Atom -0.005280 0.012066 -0.006786 13 Atom 0.016427 -0.004347 -0.012081 14 Atom -0.006061 0.001637 0.004424 15 Atom 0.003214 -0.001714 -0.001500 16 Atom 0.002500 -0.003375 0.000875 17 Atom 0.000878 -0.000200 -0.000677 18 Atom 0.001946 -0.001153 -0.000793 19 Atom 0.025055 -0.014300 -0.010756 20 Atom 0.129397 -0.030188 -0.099209 21 Atom 0.029975 -0.014481 -0.015494 22 Atom 1.803803 -1.177580 -0.626223 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001951 -0.000829 0.000323 2 Atom -0.001689 -0.000085 0.000073 3 Atom -0.001598 -0.001132 0.000816 4 Atom -0.001073 -0.000175 0.000142 5 Atom -0.006270 0.000690 -0.000425 6 Atom -0.017052 -0.005390 0.006075 7 Atom -0.004577 -0.000228 -0.000179 8 Atom -0.006438 -0.005141 0.006975 9 Atom 0.009955 0.034648 -0.008516 10 Atom -0.003364 0.000282 -0.015826 11 Atom 0.109873 0.018468 0.017320 12 Atom 0.001963 0.002515 -0.007801 13 Atom 0.006203 -0.009227 -0.001573 14 Atom 0.011043 0.009211 0.008278 15 Atom -0.002289 0.002717 -0.001557 16 Atom -0.001232 0.005540 -0.001737 17 Atom -0.002068 0.001964 -0.001587 18 Atom -0.000958 0.001615 -0.000550 19 Atom -0.002736 -0.005154 -0.003816 20 Atom 0.116917 -0.024523 -0.008260 21 Atom 0.019416 -0.002908 -0.009968 22 Atom 1.395464 1.976336 0.776830 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.249 -0.089 -0.083 0.2806 0.1809 0.9426 1 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 0.3966 0.8725 -0.2855 Bcc 0.0034 0.451 0.161 0.151 0.8741 -0.4539 -0.1730 Baa -0.0012 -0.651 -0.232 -0.217 0.0500 0.0067 0.9987 2 H(1) Bbb -0.0011 -0.578 -0.206 -0.193 0.6834 0.7290 -0.0391 Bcc 0.0023 1.229 0.439 0.410 0.7283 -0.6845 -0.0319 Baa -0.0014 -0.750 -0.268 -0.250 0.1371 -0.4236 0.8954 3 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.6279 0.7363 0.2522 Bcc 0.0027 1.434 0.512 0.478 0.7661 -0.5277 -0.3670 Baa -0.0011 -0.582 -0.208 -0.194 -0.0585 -0.2954 0.9536 4 H(1) Bbb -0.0009 -0.473 -0.169 -0.158 0.4131 0.8624 0.2925 Bcc 0.0020 1.055 0.376 0.352 0.9088 -0.4110 -0.0716 Baa -0.0049 -0.656 -0.234 -0.219 0.4939 0.8621 0.1138 5 C(13) Bbb -0.0047 -0.631 -0.225 -0.210 -0.1060 -0.0702 0.9919 Bcc 0.0096 1.287 0.459 0.429 0.8630 -0.5019 0.0568 Baa -0.0133 -1.782 -0.636 -0.594 0.5879 0.2214 0.7780 6 C(13) Bbb -0.0118 -1.588 -0.566 -0.530 -0.5594 -0.5834 0.5888 Bcc 0.0251 3.369 1.202 1.124 -0.5843 0.7814 0.2191 Baa -0.0046 -2.467 -0.880 -0.823 0.1838 0.1007 0.9778 7 H(1) Bbb -0.0032 -1.725 -0.616 -0.575 0.8671 0.4520 -0.2095 Bcc 0.0079 4.192 1.496 1.398 -0.4631 0.8863 -0.0042 Baa -0.0067 -3.559 -1.270 -1.187 0.3887 -0.3610 0.8477 8 H(1) Bbb -0.0061 -3.253 -1.161 -1.085 0.7728 0.6287 -0.0867 Bcc 0.0128 6.812 2.431 2.272 -0.5017 0.6888 0.5233 Baa -0.0489 -6.559 -2.340 -2.188 -0.5590 0.1849 0.8083 9 C(13) Bbb 0.0195 2.614 0.933 0.872 -0.2060 0.9133 -0.3514 Bcc 0.0294 3.944 1.407 1.316 0.8031 0.3630 0.4724 Baa -0.0146 -7.795 -2.781 -2.600 0.7335 0.5972 0.3246 10 H(1) Bbb -0.0092 -4.897 -1.747 -1.634 0.6774 -0.6026 -0.4220 Bcc 0.0238 12.692 4.529 4.234 0.0564 -0.5294 0.8465 Baa -0.0754 -10.112 -3.608 -3.373 0.0990 -0.2705 0.9576 11 C(13) Bbb -0.0740 -9.937 -3.546 -3.314 -0.6723 0.6913 0.2648 Bcc 0.1494 20.049 7.154 6.688 0.7336 0.6700 0.1134 Baa -0.0112 -5.958 -2.126 -1.987 -0.4601 0.3173 0.8293 12 H(1) Bbb -0.0038 -2.005 -0.716 -0.669 0.8865 0.1115 0.4491 Bcc 0.0149 7.964 2.842 2.656 0.0501 0.9417 -0.3326 Baa -0.0148 -7.904 -2.820 -2.636 0.2881 -0.0268 0.9572 13 H(1) Bbb -0.0060 -3.184 -1.136 -1.062 -0.2288 0.9687 0.0960 Bcc 0.0208 11.088 3.956 3.698 0.9299 0.2466 -0.2729 Baa -0.0145 -7.727 -2.757 -2.577 0.8534 -0.4788 -0.2061 14 H(1) Bbb -0.0049 -2.617 -0.934 -0.873 -0.1795 -0.6411 0.7461 Bcc 0.0194 10.344 3.691 3.450 0.4894 0.5997 0.6331 Baa -0.0032 -0.427 -0.152 -0.142 -0.0757 0.6677 0.7406 15 C(13) Bbb -0.0023 -0.310 -0.111 -0.103 0.5343 0.6542 -0.5352 Bcc 0.0055 0.737 0.263 0.246 0.8419 -0.3552 0.4063 Baa -0.0043 -2.317 -0.827 -0.773 -0.4091 0.6423 0.6481 16 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 0.5361 0.7440 -0.3989 Bcc 0.0077 4.095 1.461 1.366 0.7384 -0.1843 0.6487 Baa -0.0021 -1.113 -0.397 -0.371 -0.2768 0.4229 0.8629 17 H(1) Bbb -0.0018 -0.955 -0.341 -0.319 0.6697 0.7289 -0.1424 Bcc 0.0039 2.068 0.738 0.690 0.6891 -0.5384 0.4850 Baa -0.0016 -0.853 -0.304 -0.285 -0.2409 0.5054 0.8286 18 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 0.4207 0.8237 -0.3801 Bcc 0.0030 1.593 0.569 0.531 0.8746 -0.2570 0.4110 Baa -0.0174 1.256 0.448 0.419 0.1214 0.8153 0.5661 19 O(17) Bbb -0.0085 0.618 0.221 0.206 0.0778 -0.5764 0.8134 Bcc 0.0259 -1.874 -0.669 -0.625 0.9895 -0.0547 -0.1334 Baa -0.1030 7.452 2.659 2.486 0.2354 -0.2722 0.9330 20 O(17) Bbb -0.0904 6.541 2.334 2.182 -0.4094 0.8429 0.3493 Bcc 0.1934 -13.993 -4.993 -4.668 0.8815 0.4642 -0.0870 Baa -0.0277 -14.785 -5.276 -4.932 -0.2332 0.7799 0.5808 21 H(1) Bbb -0.0103 -5.491 -1.959 -1.832 0.3036 -0.5090 0.8054 Bcc 0.0380 20.276 7.235 6.763 0.9238 0.3642 -0.1181 Baa -1.7327 125.377 44.738 41.821 -0.5645 0.4601 0.6853 22 O(17) Bbb -1.7262 124.906 44.570 41.664 -0.0110 0.8260 -0.5636 Bcc 3.4589 -250.283 -89.307 -83.485 0.8253 0.3257 0.4612 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\02-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M007\\0,2\C,2.06195805 73,-1.3212346918,-0.6569011269\H,1.9558338605,-2.3181727709,-0.2304452 22\H,1.8920374055,-1.3826081902,-1.7316216379\H,3.0798680575,-0.974647 4448,-0.4863776333\C,1.0672991055,-0.3643471462,-0.0062504497\C,-0.357 1443245,-0.8479955505,-0.3319586355\H,-0.4168414251,-1.8933277868,-0.0 174815756\H,-0.4828533476,-0.8312995598,-1.41754414\C,-1.5439463351,-0 .1205259727,0.2986916177\H,-1.4609411892,-0.0952831071,1.3941994014\C, -2.8682329207,-0.8565496122,-0.0212538378\H,-2.8069725077,-1.863583714 4,0.3881890757\H,-3.7118788718,-0.3369585796,0.4260123913\H,-3.0120667 702,-0.916625997,-1.0987487664\C,1.3288200594,-0.2595091813,1.49031141 34\H,0.7007834208,0.4957459276,1.9556483428\H,1.1361824905,-1.22047865 35,1.9691019572\H,2.3686598065,0.0131499729,1.6656264729\O,1.376273532 6,0.8697181855,-0.671832916\O,0.73854126,1.9688052244,-0.0406863233\H, -0.0930535696,2.0330434105,-0.5328329475\O,-1.7450077944,1.1502832379, -0.1654534605\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0132264\S2=0 .754465\S2-1=0.\S2A=0.750016\RMSD=7.293e-09\RMSF=5.457e-06\Dipole=-0.6 357153,-1.383073,0.2687646\Quadrupole=0.9632083,-1.6288831,0.6656748,- 0.5373345,0.5300687,-0.1261844\PG=C01 [X(C6H13O3)]\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 7 days 9 hours 45 minutes 31.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 2 22:43:01 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: "24-mha-16ooh-b07-avtz.chk" ---- M007 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.0619580573,-1.3212346918,-0.6569011269 H,0,1.9558338605,-2.3181727709,-0.230445222 H,0,1.8920374055,-1.3826081902,-1.7316216379 H,0,3.0798680575,-0.9746474448,-0.4863776333 C,0,1.0672991055,-0.3643471462,-0.0062504497 C,0,-0.3571443245,-0.8479955505,-0.3319586355 H,0,-0.4168414251,-1.8933277868,-0.0174815756 H,0,-0.4828533476,-0.8312995598,-1.41754414 C,0,-1.5439463351,-0.1205259727,0.2986916177 H,0,-1.4609411892,-0.0952831071,1.3941994014 C,0,-2.8682329207,-0.8565496122,-0.0212538378 H,0,-2.8069725077,-1.8635837144,0.3881890757 H,0,-3.7118788718,-0.3369585796,0.4260123913 H,0,-3.0120667702,-0.916625997,-1.0987487664 C,0,1.3288200594,-0.2595091813,1.4903114134 H,0,0.7007834208,0.4957459276,1.9556483428 H,0,1.1361824905,-1.2204786535,1.9691019572 H,0,2.3686598065,0.0131499729,1.6656264729 O,0,1.3762735326,0.8697181855,-0.671832916 O,0,0.73854126,1.9688052244,-0.0406863233 H,0,-0.0930535696,2.0330434105,-0.5328329475 O,0,-1.7450077944,1.1502832379,-0.1654534605 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5259 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5392 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4358 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0932 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.093 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5282 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5485 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3678 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0908 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4188 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9684 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6199 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7268 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0856 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5518 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7437 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.0618 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.4202 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.5041 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 101.5988 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.8626 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.7864 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.0661 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.8651 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.1694 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.8032 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0999 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.1007 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.2577 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.3252 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.6479 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 114.6075 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3489 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 109.1502 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 104.2285 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 108.2885 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.5791 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.1026 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 109.3302 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.1819 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.3321 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.6751 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.9003 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.838 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7959 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.9856 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5716 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 111.2775 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 102.1979 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.0845 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 61.0924 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.0303 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.0494 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -178.7738 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -60.8359 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.0829 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.7402 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 59.1977 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 54.0503 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -60.9657 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 175.2039 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -68.708 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 176.276 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 52.4457 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 165.2323 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 50.2163 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -73.614 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.9617 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -65.2006 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 54.185 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -64.4508 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 56.3869 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.7725 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 61.9943 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -177.168 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -57.7824 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -168.8276 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 75.7417 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -51.2955 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.4201 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -173.4562 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 69.0608 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 65.6143 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -52.4219 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -169.9049 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -179.207 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 62.7568 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -54.7262 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 60.3576 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -179.8755 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -58.9472 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -60.676 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 59.0908 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -179.9809 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -175.9579 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) -56.191 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 64.7372 calculate D2E/DX2 analytically ! ! D49 D(5,19,20,21) -91.9587 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 6 0 2.061958 -1.321235 -0.656901 2 1 0 1.955834 -2.318173 -0.230445 3 1 0 1.892037 -1.382608 -1.731622 4 1 0 3.079868 -0.974647 -0.486378 5 6 0 1.067299 -0.364347 -0.006250 6 6 0 -0.357144 -0.847996 -0.331959 7 1 0 -0.416841 -1.893328 -0.017482 8 1 0 -0.482853 -0.831300 -1.417544 9 6 0 -1.543946 -0.120526 0.298692 10 1 0 -1.460941 -0.095283 1.394199 11 6 0 -2.868233 -0.856550 -0.021254 12 1 0 -2.806973 -1.863584 0.388189 13 1 0 -3.711879 -0.336959 0.426012 14 1 0 -3.012067 -0.916626 -1.098749 15 6 0 1.328820 -0.259509 1.490311 16 1 0 0.700783 0.495746 1.955648 17 1 0 1.136182 -1.220479 1.969102 18 1 0 2.368660 0.013150 1.665626 19 8 0 1.376274 0.869718 -0.671833 20 8 0 0.738541 1.968805 -0.040686 21 1 0 -0.093054 2.033043 -0.532833 22 8 0 -1.745008 1.150283 -0.165453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089501 0.000000 3 H 1.089800 1.769995 0.000000 4 H 1.088734 1.770315 1.768617 0.000000 5 C 1.525885 2.158053 2.166554 2.157179 0.000000 6 C 2.486282 2.742552 2.702533 3.442810 1.539169 7 H 2.623089 2.419801 2.920622 3.645657 2.130864 8 H 2.700866 3.093088 2.458189 3.685187 2.147735 9 C 3.918853 4.166305 4.185810 4.767129 2.640273 10 H 4.256852 4.388059 4.761347 4.992875 2.902698 11 C 4.992671 5.044970 5.085496 5.967428 3.966220 12 H 5.009275 4.824281 5.177415 6.017472 4.172921 13 H 5.956399 6.039794 6.095297 6.882364 4.798765 14 H 5.109273 5.234341 4.966679 6.122911 4.259083 15 C 2.505050 2.755403 3.458239 2.735853 1.522853 16 H 3.461160 3.777869 4.306189 3.712895 2.173279 17 H 2.786235 2.591287 3.780603 3.141294 2.154002 18 H 2.696068 3.033246 3.703593 2.472384 2.152026 19 O 2.295792 3.270071 2.542074 2.517601 1.435752 20 O 3.599377 4.460492 3.927058 3.787396 2.356452 21 H 3.988816 4.818969 4.128481 4.372161 2.714993 22 O 4.565404 5.072538 4.700694 5.281832 3.198206 6 7 8 9 10 6 C 0.000000 7 H 1.093242 0.000000 8 H 1.092967 1.758533 0.000000 9 C 1.528212 2.124419 2.139295 0.000000 10 H 2.182788 2.513156 3.066639 1.098938 0.000000 11 C 2.530252 2.661624 2.764109 1.548493 2.136236 12 H 2.748034 2.424496 3.118944 2.154413 2.439415 13 H 3.477057 3.671000 3.750957 2.182426 2.462217 14 H 2.764288 2.976286 2.550653 2.177612 3.048833 15 C 2.551364 2.826683 3.473432 3.113207 2.796243 16 H 2.856221 3.293934 3.813197 2.857290 2.310323 17 H 2.768330 2.609813 3.773872 3.344138 2.888188 18 H 3.487395 3.771807 4.283709 4.146669 3.840739 19 O 2.463898 3.358253 2.627908 3.232675 3.639987 20 O 3.036401 4.031317 3.350840 3.112914 3.340222 21 H 2.900083 3.973263 3.023097 2.726607 3.180306 22 O 2.438649 3.324077 2.662224 1.367776 2.016097 11 12 13 14 15 11 C 0.000000 12 H 1.088813 0.000000 13 H 1.087088 1.775069 0.000000 14 H 1.088711 1.774761 1.775006 0.000000 15 C 4.500727 4.570832 5.152415 5.096895 0.000000 16 H 4.298223 4.508627 4.743919 5.010927 1.086912 17 H 4.486569 4.296666 5.163858 5.168366 1.090785 18 H 5.570187 5.651650 6.215478 6.120333 1.089195 19 O 4.628076 5.108242 5.343279 4.757185 2.439728 20 O 4.581684 5.238493 5.033944 4.848945 2.767267 21 H 4.038946 4.837080 4.430823 4.188251 3.372037 22 O 2.304302 3.243098 2.535804 2.597805 3.765301 16 17 18 19 20 16 H 0.000000 17 H 1.770644 0.000000 18 H 1.760347 1.770011 0.000000 19 O 2.738576 3.376552 2.679973 0.000000 20 O 2.481266 3.790633 3.064862 1.418817 0.000000 21 H 3.030841 4.284403 3.869525 1.879247 0.968445 22 O 3.302936 4.298616 4.644156 3.174513 2.617931 21 22 21 H 0.000000 22 O 1.908713 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 6 0 2.050223 -1.341198 -0.641220 2 1 0 1.928964 -2.338672 -0.220084 3 1 0 1.890070 -1.396194 -1.717784 4 1 0 3.070195 -1.006629 -0.459392 5 6 0 1.059924 -0.376072 0.003890 6 6 0 -0.366546 -0.842539 -0.337626 7 1 0 -0.440830 -1.888450 -0.028222 8 1 0 -0.481524 -0.819916 -1.424293 9 6 0 -1.551306 -0.104602 0.284646 10 1 0 -1.478660 -0.084858 1.381003 11 6 0 -2.880472 -0.824560 -0.051222 12 1 0 -2.834311 -1.833913 0.354474 13 1 0 -3.722629 -0.297524 0.390099 14 1 0 -3.014499 -0.878537 -1.130303 15 6 0 1.308054 -0.280393 1.503343 16 1 0 0.683909 0.479826 1.965826 17 1 0 1.100180 -1.241160 1.976129 18 1 0 2.349091 -0.020010 1.689857 19 8 0 1.388950 0.857263 -0.653384 20 8 0 0.757299 1.960704 -0.023721 21 1 0 -0.068722 2.036210 -0.523594 22 8 0 -1.733810 1.170286 -0.175969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2971293 1.1975193 0.9734256 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 512.5285567350 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 = 512.5137909487 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-b07-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) = -462.013226394 A.U. after 1 cycles NFock= 1 Conv=0.55D-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 0.10424857D+03 **** Warning!!: The largest beta MO coefficient is 0.11003217D+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= 7.29D+01 1.70D+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= 8.38D+00 2.80D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.10D-01 1.44D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.17D-03 9.00D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.27D-05 9.81D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.10D-07 6.28D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.86D-09 4.45D-06. 41 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.34D-11 5.09D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.19D-13 5.74D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 3.23D-14 1.04D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.63D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 512 with 69 vectors. Isotropic polarizability for W= 0.000000 91.11 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 -- -19.30802 -19.30221 -19.29578 -10.35752 -10.35318 Alpha occ. eigenvalues -- -10.30591 -10.29383 -10.28043 -10.27563 -1.22681 Alpha occ. eigenvalues -- -1.15055 -1.01446 -0.89965 -0.86579 -0.80279 Alpha occ. eigenvalues -- -0.79720 -0.70286 -0.66415 -0.61227 -0.59777 Alpha occ. eigenvalues -- -0.57386 -0.56936 -0.55045 -0.53016 -0.50910 Alpha occ. eigenvalues -- -0.50122 -0.48925 -0.47888 -0.47327 -0.46874 Alpha occ. eigenvalues -- -0.46081 -0.44434 -0.42950 -0.40483 -0.37842 Alpha occ. eigenvalues -- -0.36844 -0.35237 Alpha virt. eigenvalues -- 0.02553 0.03383 0.03562 0.04272 0.05087 Alpha virt. eigenvalues -- 0.05287 0.05865 0.06115 0.06444 0.07435 Alpha virt. eigenvalues -- 0.07724 0.07998 0.09597 0.10254 0.10674 Alpha virt. eigenvalues -- 0.10816 0.11374 0.11671 0.11856 0.12246 Alpha virt. eigenvalues -- 0.12798 0.13161 0.13764 0.14043 0.14204 Alpha virt. eigenvalues -- 0.14635 0.15144 0.15230 0.16086 0.16381 Alpha virt. eigenvalues -- 0.17102 0.17565 0.17760 0.18442 0.18822 Alpha virt. eigenvalues -- 0.19812 0.20232 0.21121 0.21310 0.21776 Alpha virt. eigenvalues -- 0.22311 0.22961 0.23080 0.23823 0.24254 Alpha virt. eigenvalues -- 0.24509 0.24957 0.25062 0.25427 0.26720 Alpha virt. eigenvalues -- 0.27275 0.27450 0.27888 0.28287 0.28750 Alpha virt. eigenvalues -- 0.29635 0.29746 0.30016 0.30241 0.31066 Alpha virt. eigenvalues -- 0.31277 0.32040 0.32597 0.33053 0.33460 Alpha virt. eigenvalues -- 0.33796 0.34432 0.35214 0.35450 0.35782 Alpha virt. eigenvalues -- 0.36627 0.37126 0.37426 0.37945 0.38004 Alpha virt. eigenvalues -- 0.38395 0.38806 0.38944 0.39497 0.39842 Alpha virt. eigenvalues -- 0.40227 0.41047 0.41512 0.41646 0.42414 Alpha virt. eigenvalues -- 0.42877 0.43693 0.43900 0.44275 0.44532 Alpha virt. eigenvalues -- 0.44618 0.45237 0.45882 0.46157 0.46754 Alpha virt. eigenvalues -- 0.46934 0.47235 0.47623 0.48388 0.48895 Alpha virt. eigenvalues -- 0.48958 0.49282 0.49826 0.50275 0.50797 Alpha virt. eigenvalues -- 0.51656 0.51836 0.52464 0.52710 0.53375 Alpha virt. eigenvalues -- 0.53756 0.53985 0.55232 0.55865 0.56332 Alpha virt. eigenvalues -- 0.56612 0.57564 0.58057 0.58703 0.59061 Alpha virt. eigenvalues -- 0.59343 0.59532 0.60219 0.60868 0.61809 Alpha virt. eigenvalues -- 0.62391 0.62817 0.63238 0.64083 0.64472 Alpha virt. eigenvalues -- 0.64962 0.65463 0.65910 0.67311 0.67963 Alpha virt. eigenvalues -- 0.68601 0.69404 0.69611 0.70060 0.71730 Alpha virt. eigenvalues -- 0.72395 0.72582 0.73640 0.74891 0.74938 Alpha virt. eigenvalues -- 0.75889 0.76248 0.77097 0.77314 0.77885 Alpha virt. eigenvalues -- 0.78531 0.79326 0.80013 0.80801 0.81170 Alpha virt. eigenvalues -- 0.81210 0.81696 0.82283 0.82801 0.83936 Alpha virt. eigenvalues -- 0.84869 0.85335 0.86396 0.86707 0.87358 Alpha virt. eigenvalues -- 0.87550 0.88620 0.88876 0.89325 0.89731 Alpha virt. eigenvalues -- 0.90678 0.91512 0.92281 0.92349 0.92911 Alpha virt. eigenvalues -- 0.93489 0.93775 0.94036 0.95505 0.96049 Alpha virt. eigenvalues -- 0.96242 0.96578 0.97073 0.98047 0.98246 Alpha virt. eigenvalues -- 0.99036 0.99314 1.00543 1.00780 1.01476 Alpha virt. eigenvalues -- 1.02083 1.02824 1.03318 1.03618 1.05234 Alpha virt. eigenvalues -- 1.05910 1.06160 1.07000 1.07563 1.08149 Alpha virt. eigenvalues -- 1.08313 1.08911 1.09746 1.10213 1.10570 Alpha virt. eigenvalues -- 1.10649 1.12051 1.12972 1.13261 1.13991 Alpha virt. eigenvalues -- 1.14637 1.14746 1.16212 1.17295 1.17568 Alpha virt. eigenvalues -- 1.18218 1.19053 1.19530 1.20128 1.20762 Alpha virt. eigenvalues -- 1.21205 1.22445 1.23062 1.23286 1.23473 Alpha virt. eigenvalues -- 1.24026 1.24611 1.26230 1.27629 1.28066 Alpha virt. eigenvalues -- 1.28697 1.29368 1.30686 1.31289 1.31597 Alpha virt. eigenvalues -- 1.32200 1.33412 1.33934 1.35072 1.35336 Alpha virt. eigenvalues -- 1.35912 1.36874 1.37129 1.38191 1.38483 Alpha virt. eigenvalues -- 1.39586 1.40166 1.41353 1.41605 1.42270 Alpha virt. eigenvalues -- 1.42887 1.43877 1.44561 1.45251 1.45963 Alpha virt. eigenvalues -- 1.46462 1.47252 1.47953 1.48662 1.49774 Alpha virt. eigenvalues -- 1.50537 1.51222 1.52149 1.52816 1.53382 Alpha virt. eigenvalues -- 1.54672 1.55129 1.55904 1.56881 1.57193 Alpha virt. eigenvalues -- 1.57658 1.58430 1.59025 1.59168 1.60312 Alpha virt. eigenvalues -- 1.60815 1.61611 1.61706 1.62525 1.62734 Alpha virt. eigenvalues -- 1.63008 1.63354 1.64053 1.65214 1.65693 Alpha virt. eigenvalues -- 1.66233 1.67028 1.67963 1.68722 1.69446 Alpha virt. eigenvalues -- 1.70078 1.70544 1.70862 1.71873 1.72562 Alpha virt. eigenvalues -- 1.72766 1.73973 1.74890 1.75143 1.77234 Alpha virt. eigenvalues -- 1.77734 1.78203 1.78820 1.79264 1.79752 Alpha virt. eigenvalues -- 1.80343 1.81227 1.81904 1.82871 1.83630 Alpha virt. eigenvalues -- 1.84622 1.85800 1.86295 1.87395 1.88192 Alpha virt. eigenvalues -- 1.88537 1.89349 1.90515 1.91654 1.92209 Alpha virt. eigenvalues -- 1.94113 1.94914 1.95545 1.96397 1.97713 Alpha virt. eigenvalues -- 1.97791 1.99158 2.00054 2.00959 2.02626 Alpha virt. eigenvalues -- 2.03064 2.03798 2.04621 2.06200 2.07060 Alpha virt. eigenvalues -- 2.07589 2.08410 2.09563 2.10573 2.11118 Alpha virt. eigenvalues -- 2.12375 2.12568 2.13083 2.14994 2.16142 Alpha virt. eigenvalues -- 2.17021 2.17473 2.18013 2.19381 2.19956 Alpha virt. eigenvalues -- 2.20796 2.22161 2.22945 2.23909 2.25605 Alpha virt. eigenvalues -- 2.25994 2.27642 2.29470 2.31203 2.32282 Alpha virt. eigenvalues -- 2.32699 2.33897 2.35894 2.36520 2.37769 Alpha virt. eigenvalues -- 2.39095 2.39444 2.41531 2.42982 2.43758 Alpha virt. eigenvalues -- 2.44107 2.45480 2.47246 2.48932 2.51367 Alpha virt. eigenvalues -- 2.51544 2.52948 2.54897 2.56901 2.58299 Alpha virt. eigenvalues -- 2.59584 2.59723 2.60430 2.63129 2.65260 Alpha virt. eigenvalues -- 2.65846 2.66958 2.69567 2.70910 2.72643 Alpha virt. eigenvalues -- 2.74397 2.75247 2.78786 2.79132 2.80923 Alpha virt. eigenvalues -- 2.83746 2.85725 2.86419 2.89617 2.90636 Alpha virt. eigenvalues -- 2.92417 2.96824 2.97138 2.99312 3.00904 Alpha virt. eigenvalues -- 3.02586 3.04959 3.05450 3.07939 3.10375 Alpha virt. eigenvalues -- 3.14144 3.15258 3.17855 3.19555 3.20949 Alpha virt. eigenvalues -- 3.23366 3.23966 3.24849 3.26439 3.27310 Alpha virt. eigenvalues -- 3.29481 3.31149 3.31700 3.34542 3.36268 Alpha virt. eigenvalues -- 3.37606 3.38263 3.40551 3.41879 3.42948 Alpha virt. eigenvalues -- 3.44214 3.45497 3.46380 3.46900 3.48724 Alpha virt. eigenvalues -- 3.50109 3.50195 3.51518 3.52736 3.53698 Alpha virt. eigenvalues -- 3.54440 3.54710 3.56226 3.56827 3.57723 Alpha virt. eigenvalues -- 3.60339 3.61363 3.61592 3.62275 3.63620 Alpha virt. eigenvalues -- 3.64986 3.65900 3.65942 3.67621 3.68565 Alpha virt. eigenvalues -- 3.69834 3.70356 3.71175 3.71975 3.73370 Alpha virt. eigenvalues -- 3.74800 3.75563 3.76760 3.78600 3.78859 Alpha virt. eigenvalues -- 3.80258 3.81005 3.81683 3.83047 3.85443 Alpha virt. eigenvalues -- 3.86390 3.87501 3.89357 3.90154 3.91077 Alpha virt. eigenvalues -- 3.91902 3.93039 3.94087 3.94600 3.96166 Alpha virt. eigenvalues -- 3.97239 3.99123 3.99919 4.00769 4.02764 Alpha virt. eigenvalues -- 4.03641 4.04480 4.04910 4.06979 4.07979 Alpha virt. eigenvalues -- 4.08332 4.10684 4.12597 4.13006 4.14370 Alpha virt. eigenvalues -- 4.15314 4.16241 4.16935 4.18879 4.19440 Alpha virt. eigenvalues -- 4.20311 4.21559 4.23956 4.25337 4.26905 Alpha virt. eigenvalues -- 4.28291 4.28783 4.29787 4.30922 4.31847 Alpha virt. eigenvalues -- 4.32964 4.36090 4.37343 4.39075 4.40374 Alpha virt. eigenvalues -- 4.41823 4.42989 4.43469 4.45848 4.47423 Alpha virt. eigenvalues -- 4.47587 4.49262 4.51752 4.53328 4.53574 Alpha virt. eigenvalues -- 4.54886 4.56575 4.57371 4.59888 4.60574 Alpha virt. eigenvalues -- 4.61508 4.62174 4.63579 4.65356 4.66359 Alpha virt. eigenvalues -- 4.68174 4.68812 4.69209 4.71401 4.73405 Alpha virt. eigenvalues -- 4.74242 4.75577 4.75937 4.79664 4.79941 Alpha virt. eigenvalues -- 4.81585 4.82898 4.83866 4.86861 4.87917 Alpha virt. eigenvalues -- 4.89054 4.91204 4.93158 4.93971 4.95775 Alpha virt. eigenvalues -- 4.97127 4.98604 4.99551 5.01206 5.02951 Alpha virt. eigenvalues -- 5.04294 5.05901 5.07129 5.08906 5.09738 Alpha virt. eigenvalues -- 5.11143 5.12081 5.14197 5.14785 5.16652 Alpha virt. eigenvalues -- 5.17991 5.18564 5.19472 5.20458 5.21527 Alpha virt. eigenvalues -- 5.23435 5.24325 5.26211 5.26860 5.29146 Alpha virt. eigenvalues -- 5.30640 5.31266 5.31567 5.33305 5.34077 Alpha virt. eigenvalues -- 5.34187 5.38091 5.39365 5.40795 5.43021 Alpha virt. eigenvalues -- 5.45501 5.47898 5.49538 5.52162 5.55194 Alpha virt. eigenvalues -- 5.55996 5.58022 5.58672 5.61993 5.63095 Alpha virt. eigenvalues -- 5.66009 5.66828 5.69064 5.72488 5.78879 Alpha virt. eigenvalues -- 5.83617 5.84979 5.86613 5.87759 5.88105 Alpha virt. eigenvalues -- 5.89034 5.91066 5.93724 5.96721 5.98841 Alpha virt. eigenvalues -- 6.01305 6.03498 6.07405 6.09709 6.10110 Alpha virt. eigenvalues -- 6.14538 6.25532 6.35784 6.37568 6.41082 Alpha virt. eigenvalues -- 6.42872 6.47111 6.50864 6.53511 6.55707 Alpha virt. eigenvalues -- 6.55992 6.58394 6.60429 6.63992 6.66203 Alpha virt. eigenvalues -- 6.68349 6.69863 6.71881 6.75424 6.76086 Alpha virt. eigenvalues -- 6.79286 6.81499 6.82787 6.85512 6.87348 Alpha virt. eigenvalues -- 6.98536 6.99624 7.02345 7.05712 7.07341 Alpha virt. eigenvalues -- 7.10807 7.12372 7.13275 7.18103 7.22898 Alpha virt. eigenvalues -- 7.27680 7.34432 7.43053 7.45407 7.48188 Alpha virt. eigenvalues -- 7.52232 7.58603 7.75572 7.82096 7.92131 Alpha virt. eigenvalues -- 8.27703 8.46419 14.93919 15.77933 15.90923 Alpha virt. eigenvalues -- 17.41378 17.67787 17.76367 18.07167 18.31631 Alpha virt. eigenvalues -- 19.60460 Beta occ. eigenvalues -- -19.30218 -19.29480 -19.28850 -10.35792 -10.35316 Beta occ. eigenvalues -- -10.30398 -10.29372 -10.28042 -10.27562 -1.22538 Beta occ. eigenvalues -- -1.09848 -1.01308 -0.89388 -0.85678 -0.80035 Beta occ. eigenvalues -- -0.79685 -0.69589 -0.65936 -0.61019 -0.58542 Beta occ. eigenvalues -- -0.56516 -0.55839 -0.54805 -0.50782 -0.50112 Beta occ. eigenvalues -- -0.49878 -0.47873 -0.47503 -0.46740 -0.46560 Beta occ. eigenvalues -- -0.45894 -0.43382 -0.42489 -0.36862 -0.36173 Beta occ. eigenvalues -- -0.35001 Beta virt. eigenvalues -- -0.07724 0.02651 0.03415 0.03590 0.04289 Beta virt. eigenvalues -- 0.05101 0.05317 0.05919 0.06136 0.06447 Beta virt. eigenvalues -- 0.07453 0.07767 0.08016 0.09623 0.10295 Beta virt. eigenvalues -- 0.10726 0.10847 0.11497 0.11700 0.11862 Beta virt. eigenvalues -- 0.12298 0.12841 0.13206 0.13795 0.14124 Beta virt. eigenvalues -- 0.14251 0.14669 0.15209 0.15262 0.16108 Beta virt. eigenvalues -- 0.16476 0.17132 0.17597 0.17865 0.18475 Beta virt. eigenvalues -- 0.18856 0.19852 0.20263 0.21174 0.21389 Beta virt. eigenvalues -- 0.21842 0.22400 0.22987 0.23143 0.23983 Beta virt. eigenvalues -- 0.24292 0.24604 0.25008 0.25184 0.25581 Beta virt. eigenvalues -- 0.26785 0.27353 0.27510 0.27980 0.28359 Beta virt. eigenvalues -- 0.28759 0.29706 0.29808 0.30049 0.30391 Beta virt. eigenvalues -- 0.31118 0.31351 0.32104 0.32646 0.33129 Beta virt. eigenvalues -- 0.33534 0.33989 0.34441 0.35301 0.35510 Beta virt. eigenvalues -- 0.35810 0.36659 0.37175 0.37582 0.38068 Beta virt. eigenvalues -- 0.38159 0.38442 0.38840 0.39009 0.39672 Beta virt. eigenvalues -- 0.39884 0.40298 0.41134 0.41554 0.41744 Beta virt. eigenvalues -- 0.42441 0.43048 0.43730 0.44024 0.44434 Beta virt. eigenvalues -- 0.44601 0.44699 0.45377 0.45936 0.46254 Beta virt. eigenvalues -- 0.46857 0.46988 0.47279 0.47697 0.48488 Beta virt. eigenvalues -- 0.48918 0.49023 0.49313 0.49859 0.50285 Beta virt. eigenvalues -- 0.50836 0.51731 0.51881 0.52511 0.52783 Beta virt. eigenvalues -- 0.53462 0.53898 0.54018 0.55281 0.55908 Beta virt. eigenvalues -- 0.56357 0.56639 0.57593 0.58193 0.58734 Beta virt. eigenvalues -- 0.59144 0.59385 0.59592 0.60481 0.60940 Beta virt. eigenvalues -- 0.61909 0.62432 0.62885 0.63305 0.64122 Beta virt. eigenvalues -- 0.64540 0.65006 0.65493 0.65986 0.67428 Beta virt. eigenvalues -- 0.68004 0.68671 0.69466 0.69743 0.70370 Beta virt. eigenvalues -- 0.71867 0.72567 0.72641 0.73723 0.74934 Beta virt. eigenvalues -- 0.74984 0.75982 0.76300 0.77140 0.77410 Beta virt. eigenvalues -- 0.77966 0.78606 0.79382 0.80072 0.80827 Beta virt. eigenvalues -- 0.81203 0.81250 0.81769 0.82339 0.82852 Beta virt. eigenvalues -- 0.84014 0.84925 0.85414 0.86461 0.86802 Beta virt. eigenvalues -- 0.87422 0.87595 0.88688 0.88948 0.89367 Beta virt. eigenvalues -- 0.89814 0.90770 0.91576 0.92306 0.92376 Beta virt. eigenvalues -- 0.92998 0.93564 0.93879 0.94054 0.95611 Beta virt. eigenvalues -- 0.96255 0.96327 0.96635 0.97126 0.98143 Beta virt. eigenvalues -- 0.98327 0.99078 0.99409 1.00644 1.00849 Beta virt. eigenvalues -- 1.01549 1.02170 1.02854 1.03421 1.03661 Beta virt. eigenvalues -- 1.05291 1.05971 1.06228 1.07038 1.07616 Beta virt. eigenvalues -- 1.08193 1.08362 1.08982 1.09788 1.10280 Beta virt. eigenvalues -- 1.10658 1.10828 1.12134 1.13021 1.13313 Beta virt. eigenvalues -- 1.14051 1.14717 1.14837 1.16234 1.17308 Beta virt. eigenvalues -- 1.17736 1.18329 1.19099 1.19648 1.20155 Beta virt. eigenvalues -- 1.20873 1.21308 1.22513 1.23184 1.23384 Beta virt. eigenvalues -- 1.23704 1.24085 1.24677 1.26257 1.27660 Beta virt. eigenvalues -- 1.28143 1.28853 1.29447 1.30765 1.31309 Beta virt. eigenvalues -- 1.31721 1.32293 1.33454 1.34024 1.35140 Beta virt. eigenvalues -- 1.35409 1.35990 1.37032 1.37232 1.38251 Beta virt. eigenvalues -- 1.38554 1.39674 1.40213 1.41419 1.41735 Beta virt. eigenvalues -- 1.42339 1.43077 1.44057 1.44595 1.45344 Beta virt. eigenvalues -- 1.46020 1.46503 1.47436 1.48072 1.48691 Beta virt. eigenvalues -- 1.49941 1.50574 1.51308 1.52392 1.52936 Beta virt. eigenvalues -- 1.53415 1.54730 1.55203 1.55948 1.57001 Beta virt. eigenvalues -- 1.57218 1.57767 1.58470 1.59062 1.59218 Beta virt. eigenvalues -- 1.60357 1.60870 1.61673 1.61750 1.62570 Beta virt. eigenvalues -- 1.62839 1.63034 1.63383 1.64123 1.65325 Beta virt. eigenvalues -- 1.65839 1.66269 1.67065 1.68051 1.68756 Beta virt. eigenvalues -- 1.69480 1.70135 1.70720 1.70944 1.71993 Beta virt. eigenvalues -- 1.72686 1.72940 1.74096 1.74955 1.75220 Beta virt. eigenvalues -- 1.77370 1.77796 1.78295 1.78888 1.79418 Beta virt. eigenvalues -- 1.79905 1.80473 1.81308 1.82010 1.82929 Beta virt. eigenvalues -- 1.83755 1.84736 1.85879 1.86432 1.87477 Beta virt. eigenvalues -- 1.88243 1.88619 1.89460 1.90612 1.91747 Beta virt. eigenvalues -- 1.92336 1.94257 1.95090 1.95607 1.96476 Beta virt. eigenvalues -- 1.97821 1.97876 1.99258 2.00096 2.01052 Beta virt. eigenvalues -- 2.02697 2.03349 2.03885 2.04842 2.06355 Beta virt. eigenvalues -- 2.07238 2.07798 2.08516 2.09692 2.10727 Beta virt. eigenvalues -- 2.11353 2.12439 2.12746 2.13235 2.15179 Beta virt. eigenvalues -- 2.16278 2.17136 2.17700 2.18205 2.19529 Beta virt. eigenvalues -- 2.20274 2.21271 2.22351 2.23135 2.24089 Beta virt. eigenvalues -- 2.25798 2.26123 2.27765 2.29577 2.31401 Beta virt. eigenvalues -- 2.32483 2.33067 2.34115 2.36017 2.36730 Beta virt. eigenvalues -- 2.37915 2.39216 2.39788 2.41989 2.43163 Beta virt. eigenvalues -- 2.44036 2.44202 2.45630 2.47784 2.49159 Beta virt. eigenvalues -- 2.51612 2.52122 2.53612 2.55283 2.57098 Beta virt. eigenvalues -- 2.58884 2.59966 2.60169 2.60769 2.63469 Beta virt. eigenvalues -- 2.65462 2.66482 2.67255 2.70031 2.71271 Beta virt. eigenvalues -- 2.72883 2.74548 2.75879 2.79115 2.79450 Beta virt. eigenvalues -- 2.81398 2.84455 2.86093 2.86780 2.89969 Beta virt. eigenvalues -- 2.91427 2.93269 2.97018 2.97707 2.99608 Beta virt. eigenvalues -- 3.01094 3.02921 3.05227 3.05628 3.08080 Beta virt. eigenvalues -- 3.10918 3.14238 3.15374 3.18111 3.19673 Beta virt. eigenvalues -- 3.21139 3.23643 3.24053 3.24987 3.26499 Beta virt. eigenvalues -- 3.27397 3.29673 3.31216 3.31819 3.34711 Beta virt. eigenvalues -- 3.36311 3.37710 3.38331 3.40679 3.41970 Beta virt. eigenvalues -- 3.43038 3.44419 3.45574 3.46452 3.47025 Beta virt. eigenvalues -- 3.48837 3.50252 3.50353 3.51634 3.52913 Beta virt. eigenvalues -- 3.53761 3.54531 3.54786 3.56307 3.56938 Beta virt. eigenvalues -- 3.57827 3.60610 3.61422 3.61665 3.62422 Beta virt. eigenvalues -- 3.63710 3.65049 3.65983 3.66031 3.67707 Beta virt. eigenvalues -- 3.68640 3.70066 3.70453 3.71258 3.72091 Beta virt. eigenvalues -- 3.73421 3.74930 3.75644 3.76848 3.78703 Beta virt. eigenvalues -- 3.78979 3.80352 3.81050 3.81808 3.83179 Beta virt. eigenvalues -- 3.85545 3.86630 3.87574 3.89513 3.90240 Beta virt. eigenvalues -- 3.91140 3.92067 3.93170 3.94208 3.94803 Beta virt. eigenvalues -- 3.96362 3.97345 3.99268 3.99963 4.00844 Beta virt. eigenvalues -- 4.02987 4.03753 4.04546 4.04995 4.07100 Beta virt. eigenvalues -- 4.08074 4.08481 4.10982 4.12669 4.13178 Beta virt. eigenvalues -- 4.14519 4.15599 4.16300 4.17076 4.18959 Beta virt. eigenvalues -- 4.19839 4.20428 4.21655 4.24130 4.25526 Beta virt. eigenvalues -- 4.27091 4.28406 4.29025 4.30018 4.30979 Beta virt. eigenvalues -- 4.32327 4.33115 4.36204 4.37476 4.39155 Beta virt. eigenvalues -- 4.40549 4.41906 4.43055 4.43836 4.46035 Beta virt. eigenvalues -- 4.47518 4.47745 4.49471 4.51871 4.53383 Beta virt. eigenvalues -- 4.53765 4.54976 4.56667 4.57473 4.60003 Beta virt. eigenvalues -- 4.60652 4.61654 4.62310 4.63647 4.65496 Beta virt. eigenvalues -- 4.66433 4.68574 4.69035 4.69296 4.71464 Beta virt. eigenvalues -- 4.73453 4.74715 4.75674 4.76072 4.79779 Beta virt. eigenvalues -- 4.80171 4.81845 4.82997 4.84001 4.86906 Beta virt. eigenvalues -- 4.88021 4.89172 4.91364 4.93423 4.94193 Beta virt. eigenvalues -- 4.95886 4.97563 4.99266 4.99751 5.01441 Beta virt. eigenvalues -- 5.03068 5.04435 5.06050 5.07265 5.09206 Beta virt. eigenvalues -- 5.09846 5.11446 5.12169 5.14295 5.15244 Beta virt. eigenvalues -- 5.16904 5.18143 5.18658 5.19548 5.20788 Beta virt. eigenvalues -- 5.21689 5.23649 5.24604 5.26320 5.27249 Beta virt. eigenvalues -- 5.29864 5.30832 5.31557 5.31726 5.33528 Beta virt. eigenvalues -- 5.34195 5.34272 5.38327 5.39438 5.41014 Beta virt. eigenvalues -- 5.43202 5.45609 5.47975 5.49613 5.52345 Beta virt. eigenvalues -- 5.55381 5.56178 5.58046 5.58768 5.62111 Beta virt. eigenvalues -- 5.63472 5.66194 5.66955 5.69145 5.72654 Beta virt. eigenvalues -- 5.79072 5.83914 5.85041 5.86762 5.87860 Beta virt. eigenvalues -- 5.88258 5.89129 5.91220 5.93891 5.96986 Beta virt. eigenvalues -- 5.98998 6.01384 6.03658 6.08384 6.09889 Beta virt. eigenvalues -- 6.10925 6.14612 6.25698 6.36062 6.37800 Beta virt. eigenvalues -- 6.42121 6.43360 6.50274 6.51907 6.54305 Beta virt. eigenvalues -- 6.56473 6.56550 6.58883 6.62598 6.64501 Beta virt. eigenvalues -- 6.67498 6.69623 6.70629 6.74026 6.75614 Beta virt. eigenvalues -- 6.77050 6.81651 6.82389 6.84353 6.86159 Beta virt. eigenvalues -- 6.90157 7.00261 7.02565 7.02868 7.07347 Beta virt. eigenvalues -- 7.08970 7.11857 7.13876 7.16406 7.19195 Beta virt. eigenvalues -- 7.25335 7.29004 7.35311 7.44014 7.46676 Beta virt. eigenvalues -- 7.50027 7.55794 7.61507 7.76030 7.82256 Beta virt. eigenvalues -- 7.92664 8.27851 8.46461 14.96871 15.78015 Beta virt. eigenvalues -- 15.91146 17.41510 17.67819 17.76495 18.07197 Beta virt. eigenvalues -- 18.31668 19.60476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.157250 0.436446 0.482891 0.424124 -0.815704 -0.091427 2 H 0.436446 0.398287 -0.007932 -0.024207 -0.049087 -0.002003 3 H 0.482891 -0.007932 0.432960 0.003174 -0.107688 -0.027204 4 H 0.424124 -0.024207 0.003174 0.436426 -0.062648 0.002434 5 C -0.815704 -0.049087 -0.107688 -0.062648 7.124569 -0.603904 6 C -0.091427 -0.002003 -0.027204 0.002434 -0.603904 6.860925 7 H -0.046224 -0.026398 -0.001568 -0.000283 0.077810 0.159570 8 H -0.105555 0.009225 -0.042191 -0.009870 -0.248399 0.488574 9 C -0.006171 0.007825 0.001965 -0.003711 -0.011874 -0.179122 10 H 0.010449 0.003155 0.000034 -0.001454 0.027646 -0.198976 11 C -0.015064 -0.000402 -0.002561 0.000571 -0.036468 0.156006 12 H -0.002641 -0.000016 -0.000339 0.000042 -0.000568 0.026577 13 H -0.000194 0.000009 -0.000185 0.000015 -0.012718 0.011247 14 H -0.000874 -0.000241 -0.000254 0.000128 0.013963 -0.016786 15 C -0.046875 -0.010698 0.008601 -0.032859 -0.596875 -0.028632 16 H 0.046469 0.002391 0.002656 -0.001972 -0.107395 -0.058194 17 H -0.021629 -0.003357 -0.002659 0.000382 0.095270 -0.014640 18 H -0.056708 0.001790 -0.004722 -0.021711 -0.122657 0.040539 19 O 0.077671 -0.009547 0.035631 0.032444 -0.740103 0.268763 20 O 0.008049 0.001974 -0.002808 -0.006374 -0.040493 -0.034666 21 H 0.003594 0.001068 -0.001218 -0.000991 -0.023296 0.040890 22 O -0.005518 -0.000709 -0.000261 0.000842 -0.003697 0.156379 7 8 9 10 11 12 1 C -0.046224 -0.105555 -0.006171 0.010449 -0.015064 -0.002641 2 H -0.026398 0.009225 0.007825 0.003155 -0.000402 -0.000016 3 H -0.001568 -0.042191 0.001965 0.000034 -0.002561 -0.000339 4 H -0.000283 -0.009870 -0.003711 -0.001454 0.000571 0.000042 5 C 0.077810 -0.248399 -0.011874 0.027646 -0.036468 -0.000568 6 C 0.159570 0.488574 -0.179122 -0.198976 0.156006 0.026577 7 H 0.627987 -0.116880 -0.003773 -0.007911 -0.024830 -0.008836 8 H -0.116880 0.724038 -0.087251 0.019206 -0.012361 0.003445 9 C -0.003773 -0.087251 5.948306 0.543859 -0.410684 -0.048302 10 H -0.007911 0.019206 0.543859 0.631186 -0.156233 -0.013848 11 C -0.024830 -0.012361 -0.410684 -0.156233 6.330744 0.422043 12 H -0.008836 0.003445 -0.048302 -0.013848 0.422043 0.364724 13 H -0.006216 -0.000240 -0.040236 -0.028684 0.432453 -0.010298 14 H 0.014768 -0.028582 -0.034110 -0.005043 0.394942 -0.003572 15 C 0.018621 0.036275 -0.060958 -0.029159 -0.003893 0.002631 16 H -0.004806 0.000003 -0.024923 -0.027362 0.000606 0.000856 17 H -0.009805 0.007102 -0.012240 -0.000434 0.002770 0.001117 18 H 0.004630 0.007948 0.008659 0.005330 -0.001140 -0.000138 19 O -0.006056 0.017960 -0.006700 0.006809 0.000959 -0.000567 20 O -0.005508 -0.006071 0.005423 -0.009330 -0.001694 0.000490 21 H -0.004461 0.011378 -0.005859 -0.001517 -0.002615 0.000314 22 O -0.002880 -0.007999 -0.417598 -0.014984 0.048602 -0.005275 13 14 15 16 17 18 1 C -0.000194 -0.000874 -0.046875 0.046469 -0.021629 -0.056708 2 H 0.000009 -0.000241 -0.010698 0.002391 -0.003357 0.001790 3 H -0.000185 -0.000254 0.008601 0.002656 -0.002659 -0.004722 4 H 0.000015 0.000128 -0.032859 -0.001972 0.000382 -0.021711 5 C -0.012718 0.013963 -0.596875 -0.107395 0.095270 -0.122657 6 C 0.011247 -0.016786 -0.028632 -0.058194 -0.014640 0.040539 7 H -0.006216 0.014768 0.018621 -0.004806 -0.009805 0.004630 8 H -0.000240 -0.028582 0.036275 0.000003 0.007102 0.007948 9 C -0.040236 -0.034110 -0.060958 -0.024923 -0.012240 0.008659 10 H -0.028684 -0.005043 -0.029159 -0.027362 -0.000434 0.005330 11 C 0.432453 0.394942 -0.003893 0.000606 0.002770 -0.001140 12 H -0.010298 -0.003572 0.002631 0.000856 0.001117 -0.000138 13 H 0.398257 -0.013241 -0.000819 -0.000252 -0.000197 -0.000087 14 H -0.013241 0.398703 -0.002619 -0.000507 -0.000334 -0.000133 15 C -0.000819 -0.002619 6.723489 0.413430 0.316804 0.533317 16 H -0.000252 -0.000507 0.413430 0.435345 -0.017197 -0.032242 17 H -0.000197 -0.000334 0.316804 -0.017197 0.387313 -0.018857 18 H -0.000087 -0.000133 0.533317 -0.032242 -0.018857 0.490433 19 O 0.001167 -0.000918 0.102958 0.011036 -0.014654 -0.005803 20 O -0.000522 0.000108 0.000853 -0.002568 0.005828 -0.008188 21 H -0.000376 -0.001292 -0.008698 -0.003260 -0.002217 0.003801 22 O 0.002861 0.030625 0.002472 -0.003626 0.000783 -0.000452 19 20 21 22 1 C 0.077671 0.008049 0.003594 -0.005518 2 H -0.009547 0.001974 0.001068 -0.000709 3 H 0.035631 -0.002808 -0.001218 -0.000261 4 H 0.032444 -0.006374 -0.000991 0.000842 5 C -0.740103 -0.040493 -0.023296 -0.003697 6 C 0.268763 -0.034666 0.040890 0.156379 7 H -0.006056 -0.005508 -0.004461 -0.002880 8 H 0.017960 -0.006071 0.011378 -0.007999 9 C -0.006700 0.005423 -0.005859 -0.417598 10 H 0.006809 -0.009330 -0.001517 -0.014984 11 C 0.000959 -0.001694 -0.002615 0.048602 12 H -0.000567 0.000490 0.000314 -0.005275 13 H 0.001167 -0.000522 -0.000376 0.002861 14 H -0.000918 0.000108 -0.001292 0.030625 15 C 0.102958 0.000853 -0.008698 0.002472 16 H 0.011036 -0.002568 -0.003260 -0.003626 17 H -0.014654 0.005828 -0.002217 0.000783 18 H -0.005803 -0.008188 0.003801 -0.000452 19 O 9.032991 -0.211830 0.042758 0.008540 20 O -0.211830 8.549800 0.175869 -0.019178 21 H 0.042758 0.175869 0.578787 -0.000355 22 O 0.008540 -0.019178 -0.000355 8.997021 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006782 0.002705 -0.000940 -0.002526 -0.010162 -0.001200 2 H 0.002705 0.005510 -0.001630 -0.001804 -0.007215 -0.000037 3 H -0.000940 -0.001630 0.002159 -0.000210 0.000004 0.000709 4 H -0.002526 -0.001804 -0.000210 0.001368 0.003346 0.000663 5 C -0.010162 -0.007215 0.000004 0.003346 0.044434 -0.003693 6 C -0.001200 -0.000037 0.000709 0.000663 -0.003693 0.028595 7 H -0.003979 -0.006284 0.002005 0.001139 0.023188 0.003565 8 H 0.004570 0.004401 -0.001621 -0.000821 -0.027874 -0.018065 9 C -0.000268 0.001666 0.000464 -0.000497 0.007362 -0.018918 10 H 0.000677 0.000728 -0.000180 -0.000093 -0.007568 -0.004454 11 C -0.000628 -0.000645 0.000063 0.000103 0.003884 0.013540 12 H 0.000299 0.000185 -0.000058 -0.000023 -0.000597 -0.004349 13 H -0.000115 -0.000078 0.000020 0.000011 0.000471 0.004037 14 H -0.000318 -0.000190 0.000041 0.000030 0.001721 0.009861 15 C 0.002771 0.001992 -0.000751 -0.000466 -0.012025 -0.001722 16 H 0.001404 0.000685 -0.000179 -0.000340 -0.003110 -0.003185 17 H 0.001429 0.000761 -0.000118 -0.000179 -0.002637 -0.001015 18 H -0.003016 -0.001229 0.000310 0.000719 0.004419 0.002408 19 O 0.000338 0.000511 0.000162 -0.000152 -0.005107 0.002029 20 O 0.001977 0.000181 -0.000063 -0.000091 -0.002393 -0.000563 21 H -0.000695 -0.000076 -0.000022 0.000033 -0.000669 0.001217 22 O 0.000419 0.000123 -0.000223 -0.000078 -0.008920 0.028713 7 8 9 10 11 12 1 C -0.003979 0.004570 -0.000268 0.000677 -0.000628 0.000299 2 H -0.006284 0.004401 0.001666 0.000728 -0.000645 0.000185 3 H 0.002005 -0.001621 0.000464 -0.000180 0.000063 -0.000058 4 H 0.001139 -0.000821 -0.000497 -0.000093 0.000103 -0.000023 5 C 0.023188 -0.027874 0.007362 -0.007568 0.003884 -0.000597 6 C 0.003565 -0.018065 -0.018918 -0.004454 0.013540 -0.004349 7 H 0.047322 -0.043728 -0.009815 -0.016798 0.012098 -0.003596 8 H -0.043728 0.067141 0.007180 0.013214 -0.009916 0.003951 9 C -0.009815 0.007180 0.153449 0.014721 -0.049453 0.013175 10 H -0.016798 0.013214 0.014721 0.030674 -0.007573 0.007383 11 C 0.012098 -0.009916 -0.049453 -0.007573 0.122545 -0.003712 12 H -0.003596 0.003951 0.013175 0.007383 -0.003712 0.004565 13 H 0.002380 -0.002468 -0.014545 -0.007283 0.008471 -0.003117 14 H 0.005237 -0.008123 -0.030730 -0.006127 0.014401 -0.002075 15 C -0.006920 0.007608 -0.001688 0.003481 -0.001814 0.000852 16 H -0.002596 0.001852 -0.004324 0.003665 -0.000791 0.000244 17 H -0.002268 0.001004 -0.000472 0.001255 -0.000217 0.000008 18 H 0.001551 -0.000509 0.001150 -0.000885 0.000137 -0.000047 19 O -0.003163 0.004741 -0.000752 0.000695 -0.000595 0.000088 20 O 0.000376 -0.000272 0.002690 -0.002321 0.000522 -0.000083 21 H -0.000249 0.001385 -0.002562 0.000426 -0.000127 0.000056 22 O 0.002776 -0.001099 -0.202851 0.000126 0.020422 -0.006160 13 14 15 16 17 18 1 C -0.000115 -0.000318 0.002771 0.001404 0.001429 -0.003016 2 H -0.000078 -0.000190 0.001992 0.000685 0.000761 -0.001229 3 H 0.000020 0.000041 -0.000751 -0.000179 -0.000118 0.000310 4 H 0.000011 0.000030 -0.000466 -0.000340 -0.000179 0.000719 5 C 0.000471 0.001721 -0.012025 -0.003110 -0.002637 0.004419 6 C 0.004037 0.009861 -0.001722 -0.003185 -0.001015 0.002408 7 H 0.002380 0.005237 -0.006920 -0.002596 -0.002268 0.001551 8 H -0.002468 -0.008123 0.007608 0.001852 0.001004 -0.000509 9 C -0.014545 -0.030730 -0.001688 -0.004324 -0.000472 0.001150 10 H -0.007283 -0.006127 0.003481 0.003665 0.001255 -0.000885 11 C 0.008471 0.014401 -0.001814 -0.000791 -0.000217 0.000137 12 H -0.003117 -0.002075 0.000852 0.000244 0.000008 -0.000047 13 H 0.001048 0.004071 -0.000640 -0.000196 -0.000013 0.000003 14 H 0.004071 0.008131 -0.000875 -0.000130 -0.000012 -0.000013 15 C -0.000640 -0.000875 0.009151 0.002774 0.000998 -0.004719 16 H -0.000196 -0.000130 0.002774 0.003961 0.000904 -0.003769 17 H -0.000013 -0.000012 0.000998 0.000904 0.000858 -0.001374 18 H 0.000003 -0.000013 -0.004719 -0.003769 -0.001374 0.006796 19 O -0.000059 -0.000187 0.000211 0.000010 0.000243 0.000004 20 O 0.000149 0.000030 0.000765 -0.000014 0.000080 -0.000616 21 H -0.000062 -0.000101 0.000181 -0.000241 0.000135 0.000119 22 O 0.008914 0.013138 0.000822 0.002721 0.000466 -0.000965 19 20 21 22 1 C 0.000338 0.001977 -0.000695 0.000419 2 H 0.000511 0.000181 -0.000076 0.000123 3 H 0.000162 -0.000063 -0.000022 -0.000223 4 H -0.000152 -0.000091 0.000033 -0.000078 5 C -0.005107 -0.002393 -0.000669 -0.008920 6 C 0.002029 -0.000563 0.001217 0.028713 7 H -0.003163 0.000376 -0.000249 0.002776 8 H 0.004741 -0.000272 0.001385 -0.001099 9 C -0.000752 0.002690 -0.002562 -0.202851 10 H 0.000695 -0.002321 0.000426 0.000126 11 C -0.000595 0.000522 -0.000127 0.020422 12 H 0.000088 -0.000083 0.000056 -0.006160 13 H -0.000059 0.000149 -0.000062 0.008914 14 H -0.000187 0.000030 -0.000101 0.013138 15 C 0.000211 0.000765 0.000181 0.000822 16 H 0.000010 -0.000014 -0.000241 0.002721 17 H 0.000243 0.000080 0.000135 0.000466 18 H 0.000004 -0.000616 0.000119 -0.000965 19 O 0.002803 -0.001702 -0.000007 0.000130 20 O -0.001702 0.042091 0.002810 -0.010319 21 H -0.000007 0.002810 -0.008343 0.002245 22 O 0.000130 -0.010319 0.002245 1.056147 Mulliken charges and spin densities: 1 2 1 C -1.432358 -0.000477 2 H 0.272427 0.000260 3 H 0.233678 -0.000057 4 H 0.265500 0.000134 5 C 2.244316 -0.003140 6 C -0.956349 0.038137 7 H 0.373051 0.002243 8 H 0.340246 0.002551 9 C 0.837475 -0.135020 10 H 0.247261 0.023762 11 C -1.121750 0.120715 12 H 0.272159 0.006989 13 H 0.268255 0.001000 14 H 0.255267 0.007780 15 C -1.337366 -0.000014 16 H 0.371513 -0.000656 17 H 0.300853 -0.000162 18 H 0.176392 0.000474 19 O -0.643508 0.000241 20 O -0.399165 0.033235 21 H 0.197696 -0.004546 22 O -0.765594 0.906549 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.660754 -0.000140 5 C 2.244316 -0.003140 6 C -0.243052 0.042931 9 C 1.084736 -0.111258 11 C -0.326068 0.136484 15 C -0.488608 -0.000357 19 O -0.643508 0.000241 20 O -0.201469 0.028689 22 O -0.765594 0.906549 APT charges: 1 1 C 0.000702 2 H -0.001577 3 H 0.000857 4 H -0.001718 5 C 0.439112 6 C -0.012745 7 H -0.013893 8 H -0.013594 9 C 0.121485 10 H 0.004739 11 C 0.122818 12 H 0.004391 13 H -0.001372 14 H -0.002489 15 C -0.034435 16 H 0.012645 17 H 0.000183 18 H -0.000022 19 O -0.319919 20 O -0.365176 21 H 0.280495 22 O -0.220489 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001736 5 C 0.439112 6 C -0.040232 9 C 0.126224 11 C 0.123348 15 C -0.021628 19 O -0.319919 20 O -0.084680 22 O -0.220489 Electronic spatial extent (au): = 1340.8837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6611 Y= -3.5001 Z= 0.6524 Tot= 3.9288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1558 YY= -58.5941 ZZ= -55.5136 XY= -0.7623 XZ= 0.7115 YZ= -0.1978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2653 YY= -2.1729 ZZ= 0.9076 XY= -0.7623 XZ= 0.7115 YZ= -0.1978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3484 YYY= 7.3088 ZZZ= -4.0553 XYY= -3.9132 XXY= -7.3223 XXZ= 2.8165 XZZ= -2.2101 YZZ= 4.2665 YYZ= -1.7935 XYZ= 1.5710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.0235 YYYY= -455.7638 ZZZZ= -248.0592 XXXY= 11.2549 XXXZ= -0.0064 YYYX= -4.5180 YYYZ= -15.2626 ZZZX= -2.3818 ZZZY= 0.5972 XXYY= -265.6547 XXZZ= -213.3922 YYZZ= -117.1392 XXYZ= 3.1800 YYXZ= -0.4814 ZZXY= 0.3658 N-N= 5.125137909487D+02 E-N=-2.105349771108D+03 KE= 4.592941077553D+02 Exact polarizability: 102.069 -0.042 90.869 -1.291 0.716 80.392 Approx polarizability: 95.883 -0.606 101.239 -1.097 -0.417 90.109 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00004 -0.04308 -0.01537 -0.01437 2 H(1) -0.00001 -0.02560 -0.00913 -0.00854 3 H(1) 0.00000 -0.00962 -0.00343 -0.00321 4 H(1) 0.00016 0.70210 0.25053 0.23420 5 C(13) 0.00205 2.30524 0.82257 0.76895 6 C(13) 0.00249 2.79555 0.99752 0.93250 7 H(1) -0.00011 -0.49832 -0.17781 -0.16622 8 H(1) 0.00010 0.45868 0.16367 0.15300 9 C(13) -0.02830 -31.81355 -11.35186 -10.61186 10 H(1) 0.01577 70.48100 25.14937 23.50993 11 C(13) 0.06975 78.41277 27.97963 26.15569 12 H(1) 0.00632 28.22885 10.07276 9.41613 13 H(1) -0.00133 -5.94231 -2.12036 -1.98214 14 H(1) -0.00163 -7.27132 -2.59459 -2.42545 15 C(13) 0.00042 0.47607 0.16987 0.15880 16 H(1) 0.00004 0.16496 0.05886 0.05503 17 H(1) 0.00002 0.07945 0.02835 0.02650 18 H(1) 0.00007 0.30158 0.10761 0.10060 19 O(17) 0.00004 -0.02390 -0.00853 -0.00797 20 O(17) 0.00145 -0.87865 -0.31352 -0.29309 21 H(1) -0.00147 -6.55424 -2.33872 -2.18626 22 O(17) 0.03374 -20.45294 -7.29812 -6.82237 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002187 -0.000515 -0.001672 2 Atom 0.000713 0.000504 -0.001216 3 Atom 0.001046 -0.000199 -0.000847 4 Atom 0.001478 -0.000421 -0.001057 5 Atom 0.005898 -0.001240 -0.004658 6 Atom 0.000280 0.010653 -0.010932 7 Atom -0.000902 0.005464 -0.004562 8 Atom -0.001436 0.002778 -0.001342 9 Atom 0.004513 0.018451 -0.022965 10 Atom -0.011995 -0.001877 0.013873 11 Atom 0.046204 0.026172 -0.072376 12 Atom -0.005280 0.012066 -0.006786 13 Atom 0.016428 -0.004347 -0.012081 14 Atom -0.006061 0.001637 0.004425 15 Atom 0.003214 -0.001714 -0.001500 16 Atom 0.002500 -0.003375 0.000875 17 Atom 0.000878 -0.000200 -0.000677 18 Atom 0.001946 -0.001153 -0.000793 19 Atom 0.025054 -0.014299 -0.010755 20 Atom 0.129396 -0.030187 -0.099208 21 Atom 0.029975 -0.014481 -0.015494 22 Atom 1.803792 -1.177577 -0.626216 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001951 -0.000829 0.000323 2 Atom -0.001689 -0.000085 0.000073 3 Atom -0.001598 -0.001132 0.000816 4 Atom -0.001073 -0.000175 0.000142 5 Atom -0.006270 0.000690 -0.000425 6 Atom -0.017052 -0.005390 0.006075 7 Atom -0.004577 -0.000228 -0.000179 8 Atom -0.006438 -0.005141 0.006975 9 Atom 0.009955 0.034648 -0.008516 10 Atom -0.003364 0.000282 -0.015826 11 Atom 0.109873 0.018469 0.017321 12 Atom 0.001963 0.002515 -0.007802 13 Atom 0.006203 -0.009227 -0.001573 14 Atom 0.011043 0.009211 0.008278 15 Atom -0.002289 0.002717 -0.001557 16 Atom -0.001232 0.005540 -0.001737 17 Atom -0.002068 0.001964 -0.001587 18 Atom -0.000958 0.001615 -0.000550 19 Atom -0.002736 -0.005154 -0.003816 20 Atom 0.116916 -0.024523 -0.008260 21 Atom 0.019417 -0.002909 -0.009968 22 Atom 1.395466 1.976339 0.776835 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.249 -0.089 -0.083 0.2806 0.1809 0.9426 1 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 0.3966 0.8725 -0.2855 Bcc 0.0034 0.451 0.161 0.151 0.8741 -0.4539 -0.1730 Baa -0.0012 -0.651 -0.232 -0.217 0.0500 0.0067 0.9987 2 H(1) Bbb -0.0011 -0.578 -0.206 -0.193 0.6834 0.7290 -0.0391 Bcc 0.0023 1.229 0.439 0.410 0.7283 -0.6845 -0.0319 Baa -0.0014 -0.750 -0.268 -0.250 0.1371 -0.4237 0.8954 3 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.6279 0.7363 0.2522 Bcc 0.0027 1.434 0.512 0.478 0.7661 -0.5277 -0.3670 Baa -0.0011 -0.582 -0.208 -0.194 -0.0585 -0.2954 0.9536 4 H(1) Bbb -0.0009 -0.473 -0.169 -0.158 0.4131 0.8624 0.2925 Bcc 0.0020 1.055 0.376 0.352 0.9088 -0.4110 -0.0716 Baa -0.0049 -0.656 -0.234 -0.219 0.4939 0.8621 0.1137 5 C(13) Bbb -0.0047 -0.631 -0.225 -0.210 -0.1060 -0.0701 0.9919 Bcc 0.0096 1.287 0.459 0.429 0.8630 -0.5019 0.0568 Baa -0.0133 -1.782 -0.636 -0.594 0.5879 0.2214 0.7780 6 C(13) Bbb -0.0118 -1.588 -0.566 -0.530 -0.5594 -0.5834 0.5888 Bcc 0.0251 3.369 1.202 1.124 -0.5843 0.7814 0.2191 Baa -0.0046 -2.467 -0.880 -0.823 0.1838 0.1007 0.9778 7 H(1) Bbb -0.0032 -1.725 -0.616 -0.575 0.8671 0.4520 -0.2095 Bcc 0.0079 4.192 1.496 1.398 -0.4631 0.8863 -0.0042 Baa -0.0067 -3.559 -1.270 -1.187 0.3887 -0.3610 0.8477 8 H(1) Bbb -0.0061 -3.253 -1.161 -1.085 0.7728 0.6287 -0.0867 Bcc 0.0128 6.812 2.431 2.272 -0.5017 0.6888 0.5233 Baa -0.0489 -6.559 -2.340 -2.188 -0.5590 0.1849 0.8083 9 C(13) Bbb 0.0195 2.614 0.933 0.872 -0.2061 0.9133 -0.3514 Bcc 0.0294 3.944 1.407 1.316 0.8031 0.3630 0.4724 Baa -0.0146 -7.795 -2.781 -2.600 0.7335 0.5972 0.3246 10 H(1) Bbb -0.0092 -4.897 -1.747 -1.634 0.6774 -0.6026 -0.4220 Bcc 0.0238 12.692 4.529 4.234 0.0564 -0.5294 0.8465 Baa -0.0754 -10.112 -3.608 -3.373 0.0990 -0.2705 0.9576 11 C(13) Bbb -0.0740 -9.937 -3.546 -3.314 -0.6723 0.6913 0.2648 Bcc 0.1494 20.049 7.154 6.688 0.7336 0.6700 0.1134 Baa -0.0112 -5.958 -2.126 -1.987 -0.4601 0.3173 0.8293 12 H(1) Bbb -0.0038 -2.005 -0.716 -0.669 0.8865 0.1115 0.4491 Bcc 0.0149 7.964 2.842 2.656 0.0501 0.9417 -0.3326 Baa -0.0148 -7.904 -2.820 -2.636 0.2881 -0.0269 0.9572 13 H(1) Bbb -0.0060 -3.184 -1.136 -1.062 -0.2288 0.9687 0.0960 Bcc 0.0208 11.088 3.956 3.698 0.9299 0.2466 -0.2729 Baa -0.0145 -7.727 -2.757 -2.577 0.8534 -0.4788 -0.2061 14 H(1) Bbb -0.0049 -2.617 -0.934 -0.873 -0.1795 -0.6411 0.7461 Bcc 0.0194 10.344 3.691 3.450 0.4894 0.5997 0.6331 Baa -0.0032 -0.427 -0.152 -0.142 -0.0757 0.6677 0.7406 15 C(13) Bbb -0.0023 -0.310 -0.111 -0.103 0.5343 0.6542 -0.5352 Bcc 0.0055 0.737 0.263 0.246 0.8419 -0.3552 0.4063 Baa -0.0043 -2.317 -0.827 -0.773 -0.4091 0.6423 0.6481 16 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 0.5361 0.7440 -0.3989 Bcc 0.0077 4.095 1.461 1.366 0.7384 -0.1843 0.6487 Baa -0.0021 -1.113 -0.397 -0.371 -0.2768 0.4229 0.8629 17 H(1) Bbb -0.0018 -0.955 -0.341 -0.319 0.6697 0.7289 -0.1424 Bcc 0.0039 2.068 0.738 0.690 0.6891 -0.5384 0.4850 Baa -0.0016 -0.853 -0.304 -0.285 -0.2409 0.5054 0.8286 18 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 0.4207 0.8237 -0.3801 Bcc 0.0030 1.593 0.569 0.531 0.8746 -0.2570 0.4110 Baa -0.0174 1.256 0.448 0.419 0.1214 0.8154 0.5661 19 O(17) Bbb -0.0085 0.618 0.221 0.206 0.0779 -0.5764 0.8135 Bcc 0.0259 -1.874 -0.669 -0.625 0.9895 -0.0547 -0.1335 Baa -0.1030 7.452 2.659 2.486 0.2354 -0.2722 0.9330 20 O(17) Bbb -0.0904 6.541 2.334 2.182 -0.4094 0.8429 0.3492 Bcc 0.1934 -13.993 -4.993 -4.668 0.8815 0.4642 -0.0870 Baa -0.0277 -14.785 -5.276 -4.932 -0.2332 0.7799 0.5808 21 H(1) Bbb -0.0103 -5.491 -1.959 -1.832 0.3036 -0.5090 0.8054 Bcc 0.0380 20.276 7.235 6.763 0.9238 0.3642 -0.1181 Baa -1.7327 125.377 44.738 41.821 -0.5645 0.4601 0.6853 22 O(17) Bbb -1.7262 124.906 44.570 41.664 -0.0110 0.8260 -0.5636 Bcc 3.4589 -250.283 -89.307 -83.485 0.8253 0.3257 0.4612 --------------------------------------------------------------------------------- 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 --- -6.3912 0.0003 0.0007 0.0010 0.6273 11.9461 Low frequencies --- 52.6452 102.1474 165.4216 Diagonal vibrational polarizability: 31.0256919 26.5811328 19.1226516 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 -- 52.6422 102.1452 165.4199 Red. masses -- 4.3882 2.7212 3.8165 Frc consts -- 0.0072 0.0167 0.0615 IR Inten -- 2.3120 1.2127 8.6670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.09 0.01 -0.03 0.04 0.02 0.02 0.05 2 1 -0.01 0.00 -0.18 -0.02 -0.01 0.08 -0.10 -0.01 -0.06 3 1 -0.02 0.13 -0.09 0.03 -0.08 0.04 0.20 0.13 0.02 4 1 0.00 0.01 -0.07 0.01 -0.04 0.05 0.00 -0.03 0.26 5 6 0.01 -0.02 0.01 0.01 0.01 -0.02 -0.05 0.02 -0.05 6 6 0.00 -0.01 0.04 0.01 0.12 -0.16 -0.03 -0.05 -0.08 7 1 -0.02 0.03 0.15 -0.01 0.06 -0.37 0.00 -0.05 -0.08 8 1 0.00 -0.12 0.04 0.03 0.34 -0.15 -0.02 -0.05 -0.08 9 6 0.02 0.11 -0.06 0.02 0.02 -0.02 -0.02 -0.06 -0.07 10 1 0.09 0.38 -0.07 0.14 0.02 -0.03 0.03 -0.01 -0.07 11 6 0.02 0.00 0.20 0.03 -0.08 0.14 -0.06 -0.08 0.12 12 1 0.05 0.11 0.47 0.14 -0.06 0.17 0.01 -0.07 0.13 13 1 0.03 0.11 0.11 0.05 -0.12 0.22 0.00 -0.08 0.23 14 1 -0.04 -0.29 0.22 -0.08 -0.13 0.16 -0.21 -0.11 0.14 15 6 0.07 -0.11 0.01 -0.12 -0.06 0.01 -0.14 0.08 -0.04 16 1 0.06 -0.16 0.08 0.02 0.11 -0.07 -0.32 -0.07 -0.04 17 1 0.11 -0.15 -0.05 -0.43 0.00 -0.01 0.06 0.02 -0.06 18 1 0.07 -0.10 -0.02 -0.07 -0.33 0.13 -0.21 0.31 0.00 19 8 -0.02 0.03 0.09 0.16 0.01 0.06 -0.07 0.00 -0.09 20 8 -0.07 -0.04 0.15 -0.01 0.00 -0.08 0.30 0.09 0.12 21 1 0.02 0.07 0.01 0.05 -0.07 -0.19 0.13 0.17 0.42 22 8 -0.02 0.00 -0.35 -0.11 0.02 0.03 0.01 -0.04 -0.03 4 5 6 A A A Frequencies -- 178.9828 213.8294 226.7913 Red. masses -- 3.6086 1.1452 1.0977 Frc consts -- 0.0681 0.0309 0.0333 IR Inten -- 1.4396 0.9553 0.0946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 -0.04 0.02 -0.01 0.01 0.00 -0.01 0.01 2 1 -0.23 -0.07 -0.04 -0.28 -0.11 -0.31 0.08 0.02 0.13 3 1 -0.23 -0.05 -0.03 0.30 0.34 -0.05 -0.09 -0.14 0.03 4 1 -0.08 -0.21 -0.12 0.04 -0.25 0.38 0.00 0.05 -0.11 5 6 0.02 0.04 0.04 0.01 -0.01 0.00 0.01 0.00 0.01 6 6 -0.02 0.11 0.10 0.01 0.02 -0.01 0.00 0.00 0.01 7 1 -0.02 0.11 0.10 -0.01 0.02 -0.01 0.01 0.01 0.04 8 1 -0.01 0.07 0.09 0.01 0.02 -0.01 0.02 -0.03 0.01 9 6 -0.10 0.05 0.01 0.00 0.02 0.00 -0.01 0.01 -0.02 10 1 -0.21 0.09 0.02 0.01 0.01 0.00 -0.01 0.03 -0.02 11 6 0.03 -0.16 -0.11 0.00 0.02 0.01 -0.02 0.01 0.01 12 1 0.10 -0.11 0.02 0.05 -0.02 -0.08 0.20 -0.17 -0.47 13 1 -0.12 -0.23 -0.31 0.01 -0.04 0.10 0.04 -0.27 0.47 14 1 0.22 -0.31 -0.12 -0.06 0.10 0.01 -0.30 0.48 0.02 15 6 0.16 0.03 0.01 0.01 0.00 0.00 0.04 0.01 0.00 16 1 0.15 -0.02 0.08 -0.21 -0.23 0.07 0.05 0.01 0.01 17 1 0.28 0.01 0.02 0.34 -0.09 -0.04 0.05 0.01 0.01 18 1 0.16 0.10 -0.10 -0.07 0.33 -0.02 0.04 0.01 -0.03 19 8 0.09 0.00 0.01 0.03 -0.01 0.01 0.01 0.00 0.01 20 8 0.15 0.03 0.02 -0.05 -0.04 -0.04 0.01 -0.01 0.02 21 1 0.10 0.01 0.10 -0.02 -0.06 -0.08 0.00 -0.01 0.02 22 8 -0.21 0.02 -0.01 -0.03 0.02 0.02 -0.03 -0.01 -0.04 7 8 9 A A A Frequencies -- 244.5440 284.6038 302.5243 Red. masses -- 1.3550 2.5028 2.5878 Frc consts -- 0.0477 0.1194 0.1395 IR Inten -- 1.5252 3.1534 2.5246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.04 -0.11 0.06 0.18 0.04 0.06 2 1 0.24 0.06 0.36 -0.31 -0.11 -0.02 0.19 0.01 0.00 3 1 -0.13 -0.38 0.09 0.13 -0.02 0.03 0.36 0.08 0.03 4 1 0.01 0.15 -0.20 -0.01 -0.33 0.26 0.12 0.11 0.24 5 6 0.01 -0.01 -0.03 0.00 0.00 -0.04 0.05 -0.02 -0.01 6 6 0.00 0.04 -0.07 0.02 0.04 -0.05 0.00 -0.01 -0.02 7 1 -0.03 0.01 -0.16 -0.03 0.03 -0.08 -0.02 -0.01 -0.02 8 1 0.02 0.13 -0.07 0.02 0.08 -0.05 0.05 -0.02 -0.02 9 6 0.01 0.02 -0.02 0.06 0.05 -0.01 -0.07 -0.01 -0.05 10 1 0.04 -0.01 -0.03 0.10 0.04 -0.02 -0.06 -0.01 -0.05 11 6 0.00 0.01 0.01 0.12 -0.04 -0.01 -0.15 0.08 0.00 12 1 -0.04 0.06 0.13 0.22 -0.05 -0.05 -0.30 0.12 0.10 13 1 0.00 0.09 -0.08 0.07 -0.14 0.01 -0.07 0.26 -0.06 14 1 0.04 -0.11 0.01 0.12 -0.02 -0.01 -0.16 0.00 0.01 15 6 0.02 0.03 -0.03 0.02 0.12 -0.05 0.13 0.00 -0.02 16 1 -0.23 -0.22 0.05 0.25 0.38 -0.17 0.36 0.20 -0.04 17 1 0.40 -0.07 -0.06 -0.28 0.25 0.09 -0.12 0.08 0.04 18 1 -0.07 0.40 -0.08 0.10 -0.18 -0.09 0.21 -0.29 -0.08 19 8 0.00 -0.01 -0.02 -0.10 0.00 -0.07 -0.01 -0.03 -0.04 20 8 -0.04 -0.07 0.06 -0.07 -0.10 0.15 0.03 -0.06 0.03 21 1 -0.01 -0.02 0.02 -0.05 0.04 0.14 -0.07 -0.13 0.18 22 8 -0.03 0.03 0.02 0.02 0.05 0.01 -0.16 0.00 0.02 10 11 12 A A A Frequencies -- 319.6489 366.5980 399.2262 Red. masses -- 3.0623 2.9003 2.0981 Frc consts -- 0.1843 0.2297 0.1970 IR Inten -- 2.9361 17.0508 72.5488 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 0.02 -0.05 -0.05 0.15 0.01 -0.02 0.07 2 1 0.29 0.06 0.05 -0.20 0.00 0.23 -0.07 0.02 0.13 3 1 0.16 0.02 0.02 0.06 -0.14 0.14 0.13 -0.10 0.06 4 1 0.05 0.27 0.04 -0.04 -0.14 0.23 0.00 -0.05 0.17 5 6 -0.01 -0.04 -0.01 -0.04 0.03 0.04 -0.02 0.02 -0.04 6 6 -0.01 0.01 0.08 0.00 0.02 -0.07 -0.02 0.03 0.01 7 1 -0.09 0.07 0.25 -0.02 -0.02 -0.22 0.02 0.00 -0.09 8 1 -0.05 -0.15 0.09 0.10 0.17 -0.08 -0.12 0.16 0.03 9 6 0.01 0.14 0.03 0.00 -0.02 -0.08 0.04 -0.01 0.17 10 1 -0.03 0.19 0.03 0.03 -0.02 -0.08 0.08 -0.04 0.15 11 6 0.15 -0.06 -0.02 -0.01 -0.04 0.01 0.05 0.08 -0.02 12 1 0.36 -0.08 -0.10 0.02 -0.02 0.04 -0.07 0.04 -0.10 13 1 0.01 -0.27 -0.02 0.01 -0.03 0.05 0.02 0.10 -0.09 14 1 0.20 -0.02 -0.03 -0.08 -0.08 0.02 0.19 0.20 -0.05 15 6 -0.09 -0.15 0.01 0.15 -0.16 0.03 0.00 -0.06 -0.05 16 1 -0.14 -0.22 0.06 0.26 -0.22 0.28 0.00 -0.12 0.04 17 1 -0.13 -0.22 -0.14 0.22 -0.24 -0.11 0.01 -0.11 -0.15 18 1 -0.11 -0.18 0.15 0.20 -0.24 -0.12 0.00 -0.09 -0.04 19 8 -0.12 -0.07 -0.10 -0.12 0.05 -0.01 -0.02 0.04 -0.05 20 8 0.04 -0.02 -0.05 -0.02 0.16 -0.08 0.02 0.03 0.03 21 1 -0.06 -0.02 0.11 -0.22 -0.07 0.20 0.35 0.52 -0.42 22 8 -0.08 0.14 0.03 0.08 0.02 0.00 -0.08 -0.13 -0.05 13 14 15 A A A Frequencies -- 419.4125 447.3286 489.6438 Red. masses -- 2.0567 2.2429 2.2226 Frc consts -- 0.2132 0.2644 0.3140 IR Inten -- 14.1140 39.6107 43.9261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 -0.04 -0.05 -0.05 -0.01 -0.04 -0.02 2 1 0.16 0.01 -0.20 -0.09 -0.06 -0.08 0.01 -0.04 -0.03 3 1 -0.09 0.27 -0.03 -0.20 0.00 -0.03 -0.05 -0.02 -0.01 4 1 -0.04 0.22 -0.08 0.02 -0.17 -0.19 0.00 -0.03 -0.05 5 6 -0.06 -0.07 0.11 0.07 0.00 0.05 -0.03 -0.07 0.02 6 6 -0.03 0.05 -0.07 0.11 0.00 0.00 0.03 -0.13 -0.06 7 1 -0.14 -0.06 -0.48 0.07 -0.02 -0.09 -0.04 -0.04 0.22 8 1 0.07 0.50 -0.07 0.16 0.09 -0.01 0.13 -0.42 -0.08 9 6 0.01 0.00 0.03 0.12 -0.02 0.00 0.08 0.01 -0.13 10 1 0.05 -0.01 0.02 0.12 0.01 0.00 0.19 -0.09 -0.13 11 6 0.03 0.00 0.00 0.07 0.12 0.00 0.06 0.03 0.00 12 1 0.06 -0.02 -0.04 -0.10 0.11 -0.02 0.05 0.06 0.07 13 1 0.00 -0.05 0.00 0.15 0.26 -0.02 0.12 0.09 0.04 14 1 0.04 0.03 -0.01 0.09 0.17 -0.01 -0.04 -0.04 0.02 15 6 0.06 0.05 0.10 -0.05 0.00 0.08 0.02 0.02 0.01 16 1 0.11 0.10 0.08 -0.15 -0.04 0.02 0.05 0.07 -0.04 17 1 0.11 0.10 0.23 -0.07 -0.02 0.04 0.08 0.08 0.16 18 1 0.08 0.07 -0.05 -0.09 0.05 0.23 0.03 0.07 -0.11 19 8 -0.09 -0.12 0.01 -0.07 0.00 -0.03 -0.05 -0.02 0.08 20 8 0.04 -0.04 -0.03 0.02 0.04 -0.02 0.00 0.09 0.00 21 1 0.14 0.16 -0.15 -0.34 -0.35 0.48 0.30 0.45 -0.43 22 8 0.02 -0.02 -0.03 -0.13 -0.08 -0.02 -0.11 0.06 0.07 16 17 18 A A A Frequencies -- 531.0387 569.9167 780.0382 Red. masses -- 2.3695 2.9657 3.6398 Frc consts -- 0.3937 0.5675 1.3048 IR Inten -- 46.2881 1.5622 2.6300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 -0.17 0.19 0.11 0.05 -0.05 -0.04 2 1 -0.14 0.04 -0.01 -0.11 0.19 0.11 0.06 -0.06 -0.07 3 1 -0.20 0.07 0.02 -0.11 0.19 0.10 0.03 -0.05 -0.04 4 1 0.01 -0.10 -0.12 -0.21 0.28 0.15 0.07 -0.07 -0.08 5 6 0.08 0.11 0.05 -0.13 0.10 -0.02 -0.01 0.01 -0.03 6 6 0.10 0.05 0.02 -0.03 -0.04 -0.05 -0.19 -0.15 -0.16 7 1 0.15 0.07 0.10 0.07 0.04 0.23 -0.18 -0.10 0.00 8 1 0.21 -0.05 0.01 -0.04 -0.33 -0.05 -0.32 -0.27 -0.15 9 6 -0.01 -0.03 -0.10 0.08 -0.03 -0.05 -0.04 0.02 0.06 10 1 -0.03 -0.11 -0.09 0.19 -0.06 -0.05 0.20 0.02 0.04 11 6 -0.08 -0.03 0.01 0.10 0.05 0.00 0.03 0.03 0.02 12 1 -0.10 0.00 0.08 0.04 0.05 0.01 0.13 0.00 -0.06 13 1 0.01 0.05 0.09 0.13 0.11 -0.01 -0.15 -0.15 -0.12 14 1 -0.23 -0.09 0.03 0.10 0.06 0.00 0.25 0.05 -0.01 15 6 0.00 -0.03 0.12 0.02 -0.01 -0.04 0.04 0.02 0.28 16 1 -0.06 -0.13 0.21 0.18 -0.03 0.22 0.11 0.00 0.42 17 1 -0.11 -0.13 -0.13 0.09 -0.07 -0.13 0.09 -0.01 0.25 18 1 -0.01 -0.13 0.34 0.08 -0.12 -0.25 0.06 -0.03 0.21 19 8 -0.03 0.01 -0.15 0.08 -0.04 0.00 0.10 0.12 -0.14 20 8 -0.01 -0.10 0.03 0.04 -0.13 -0.01 -0.02 0.00 0.03 21 1 0.29 0.36 -0.37 -0.08 -0.28 0.16 -0.06 -0.04 0.08 22 8 0.02 0.02 0.04 -0.04 -0.04 0.01 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 849.3888 887.5490 910.4545 Red. masses -- 2.3196 2.4213 2.9867 Frc consts -- 0.9860 1.1238 1.4587 IR Inten -- 0.1139 6.4472 12.7368 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.06 -0.05 -0.03 0.04 0.09 0.00 -0.08 2 1 0.20 -0.09 -0.05 0.28 -0.15 -0.15 -0.21 0.12 0.15 3 1 0.23 -0.11 -0.09 0.02 0.18 0.02 0.14 -0.27 -0.07 4 1 -0.03 0.11 0.07 -0.16 0.29 0.09 0.17 -0.28 -0.04 5 6 -0.08 0.00 -0.03 -0.04 -0.12 0.04 0.01 0.15 -0.04 6 6 -0.05 0.25 -0.02 -0.04 -0.01 0.14 -0.13 -0.02 0.05 7 1 -0.01 0.39 0.49 -0.15 -0.10 -0.20 -0.03 -0.07 -0.13 8 1 -0.13 -0.27 -0.02 0.04 0.29 0.13 -0.19 0.13 0.05 9 6 0.03 0.01 -0.05 -0.05 -0.07 -0.10 -0.15 -0.15 -0.07 10 1 -0.01 -0.24 -0.03 -0.30 -0.07 -0.08 -0.23 -0.03 -0.07 11 6 0.01 0.01 -0.03 0.13 0.04 -0.02 0.19 0.06 0.03 12 1 0.07 0.07 0.12 0.07 0.10 0.14 -0.02 0.06 0.05 13 1 0.14 0.09 0.11 0.35 0.21 0.21 0.35 0.22 0.12 14 1 -0.18 -0.08 0.00 -0.24 -0.07 0.03 -0.02 0.06 0.05 15 6 -0.02 -0.01 0.08 0.00 -0.03 -0.02 0.03 0.07 0.01 16 1 0.09 0.05 0.13 -0.03 0.01 -0.13 -0.02 -0.07 0.19 17 1 0.09 0.03 0.21 0.00 0.02 0.10 -0.09 -0.06 -0.30 18 1 0.01 0.02 -0.12 -0.01 0.02 -0.04 0.03 -0.08 0.22 19 8 -0.03 -0.02 0.01 0.10 0.08 -0.12 -0.06 -0.06 0.10 20 8 0.00 0.00 0.00 -0.04 0.04 0.04 0.03 -0.04 -0.03 21 1 -0.03 0.01 0.04 0.00 0.02 -0.02 0.05 -0.01 -0.06 22 8 0.04 -0.12 0.02 -0.01 -0.01 0.02 -0.01 0.03 -0.01 22 23 24 A A A Frequencies -- 920.1982 951.5426 989.8603 Red. masses -- 1.5756 1.4054 1.8349 Frc consts -- 0.7861 0.7497 1.0593 IR Inten -- 2.7780 0.8413 0.7747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.07 -0.08 0.04 0.01 0.04 0.10 2 1 -0.12 0.07 0.05 0.23 -0.25 -0.30 -0.04 -0.04 -0.11 3 1 -0.08 -0.01 0.03 -0.25 0.27 0.07 -0.36 0.28 0.14 4 1 0.06 -0.10 -0.05 0.11 -0.05 -0.26 0.10 -0.08 -0.20 5 6 0.05 0.01 0.01 -0.04 0.04 0.07 0.11 -0.05 0.06 6 6 -0.04 -0.05 -0.01 0.00 -0.01 0.00 -0.12 0.08 -0.07 7 1 -0.14 -0.06 -0.06 0.02 0.00 0.00 -0.28 0.17 0.24 8 1 -0.01 0.05 -0.01 0.05 -0.01 -0.01 -0.09 -0.22 -0.08 9 6 0.01 0.11 -0.02 0.00 0.01 0.00 -0.05 -0.03 -0.02 10 1 -0.23 -0.19 0.01 0.03 0.00 0.00 0.16 -0.07 -0.03 11 6 -0.03 0.09 -0.06 -0.01 0.01 0.00 0.04 -0.01 0.04 12 1 0.63 0.24 0.26 0.06 0.01 0.00 -0.12 -0.06 -0.08 13 1 -0.12 -0.23 0.13 -0.05 -0.04 -0.01 0.02 0.05 -0.07 14 1 -0.21 -0.30 -0.01 0.03 -0.01 0.00 0.17 0.13 0.01 15 6 0.03 0.01 -0.02 -0.06 0.08 -0.06 0.07 -0.02 -0.07 16 1 -0.06 -0.03 -0.07 0.14 -0.06 0.43 -0.17 -0.04 -0.38 17 1 -0.06 -0.01 -0.10 0.05 -0.13 -0.42 -0.13 0.02 -0.08 18 1 0.00 -0.01 0.14 0.05 -0.21 -0.27 -0.02 0.07 0.29 19 8 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.02 -0.01 20 8 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.01 0.03 0.01 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 22 8 0.00 -0.11 0.03 0.00 -0.01 0.00 0.02 -0.03 0.00 25 26 27 A A A Frequencies -- 1011.2174 1020.2329 1038.0822 Red. masses -- 2.3497 1.5821 3.8133 Frc consts -- 1.4156 0.9703 2.4211 IR Inten -- 3.7528 0.4861 1.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.07 0.05 0.04 -0.05 -0.11 0.00 2 1 -0.03 0.05 0.06 -0.24 0.07 0.01 0.37 -0.21 -0.14 3 1 0.10 -0.08 -0.04 -0.29 0.04 0.09 0.19 0.07 -0.04 4 1 -0.02 0.03 0.07 0.24 -0.33 -0.23 -0.20 0.30 0.13 5 6 0.00 0.02 -0.02 0.02 -0.03 0.01 -0.01 -0.02 0.04 6 6 -0.11 -0.03 0.06 -0.03 -0.01 0.01 -0.05 -0.01 0.03 7 1 -0.42 -0.04 -0.07 -0.14 0.00 0.00 -0.19 -0.01 -0.02 8 1 -0.19 0.17 0.08 -0.22 0.04 0.03 0.12 0.04 0.01 9 6 0.21 0.09 -0.04 0.06 0.02 0.03 0.06 0.02 -0.04 10 1 0.13 0.11 -0.03 -0.10 -0.03 0.04 0.19 0.01 -0.05 11 6 -0.06 -0.12 -0.05 0.01 -0.06 -0.05 -0.03 -0.02 0.01 12 1 -0.36 -0.13 -0.03 -0.17 -0.02 0.07 -0.05 -0.05 -0.06 13 1 0.21 0.22 0.05 0.24 0.17 0.13 -0.06 -0.02 -0.06 14 1 -0.24 0.04 -0.04 -0.29 -0.04 -0.01 0.09 0.05 -0.01 15 6 0.04 0.07 0.01 -0.06 -0.05 0.00 0.07 0.05 -0.03 16 1 -0.07 -0.10 0.14 0.13 0.10 0.01 -0.15 -0.11 -0.06 17 1 -0.12 -0.07 -0.33 0.15 0.04 0.27 -0.16 -0.03 -0.28 18 1 0.02 -0.08 0.31 -0.01 0.03 -0.38 0.01 -0.02 0.38 19 8 0.04 -0.08 -0.01 -0.03 0.09 0.01 -0.11 0.27 0.12 20 8 -0.03 0.05 0.03 0.04 -0.07 -0.04 0.11 -0.19 -0.12 21 1 -0.01 -0.04 -0.02 0.01 0.02 0.02 0.05 0.07 0.03 22 8 0.00 -0.02 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 28 29 30 A A A Frequencies -- 1067.7269 1140.8186 1170.1643 Red. masses -- 1.9602 1.7856 1.7058 Frc consts -- 1.3166 1.3692 1.3762 IR Inten -- 5.7169 24.5104 9.1976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.03 0.03 0.02 -0.04 -0.01 0.05 -0.06 2 1 0.17 -0.11 -0.10 -0.09 0.09 0.10 -0.17 0.17 0.19 3 1 -0.01 0.15 0.02 0.07 -0.15 -0.04 0.12 -0.23 -0.06 4 1 -0.12 0.19 0.03 0.06 -0.11 0.04 -0.01 -0.07 0.14 5 6 0.02 0.00 -0.03 -0.02 -0.01 0.08 0.00 -0.13 0.09 6 6 0.04 -0.02 -0.10 -0.07 0.04 0.08 0.05 0.00 -0.06 7 1 0.20 0.02 0.08 -0.22 0.04 0.05 -0.36 0.07 0.11 8 1 -0.19 -0.17 -0.07 0.20 0.09 0.06 0.50 -0.15 -0.10 9 6 0.00 -0.05 0.18 0.07 -0.15 0.02 -0.09 0.07 0.06 10 1 -0.09 -0.32 0.17 0.63 -0.39 -0.03 -0.14 -0.22 0.07 11 6 0.02 -0.02 -0.09 -0.04 0.05 -0.03 0.04 -0.03 0.01 12 1 -0.01 0.09 0.21 0.20 0.08 0.04 -0.15 -0.03 0.03 13 1 0.25 0.08 0.24 -0.20 -0.24 0.02 0.14 0.12 0.03 14 1 -0.47 -0.21 -0.02 -0.05 -0.22 -0.01 -0.01 0.13 0.01 15 6 0.05 0.03 0.01 -0.02 -0.01 -0.03 -0.02 0.07 -0.02 16 1 -0.08 -0.06 -0.02 0.00 0.01 -0.02 0.00 -0.06 0.21 17 1 -0.08 -0.02 -0.14 0.00 -0.01 -0.03 0.01 -0.07 -0.27 18 1 0.02 -0.02 0.26 -0.01 0.00 -0.08 0.04 -0.15 -0.07 19 8 -0.01 -0.02 0.02 0.02 0.01 -0.02 0.02 0.03 -0.02 20 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 -0.01 0.06 -0.04 0.00 0.06 -0.03 0.02 0.05 22 8 -0.02 0.10 -0.06 -0.02 0.08 -0.05 0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 1228.0365 1260.6500 1267.4852 Red. masses -- 2.4087 2.0196 1.4234 Frc consts -- 2.1402 1.8910 1.3473 IR Inten -- 9.1070 18.4705 11.6386 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.02 -0.07 -0.05 -0.03 -0.04 -0.01 -0.02 2 1 0.13 -0.09 -0.10 0.22 -0.04 0.07 0.07 0.02 0.08 3 1 0.11 -0.09 -0.04 0.23 0.08 -0.07 0.11 0.00 -0.04 4 1 0.11 -0.15 -0.12 -0.17 0.22 0.12 -0.09 0.09 0.10 5 6 -0.16 0.19 0.14 0.20 0.15 0.07 0.11 0.02 0.05 6 6 -0.05 -0.06 -0.03 -0.04 -0.05 -0.02 -0.02 -0.01 -0.02 7 1 0.16 -0.06 0.00 -0.33 -0.02 0.01 -0.04 0.00 0.00 8 1 0.56 -0.02 -0.09 -0.06 0.02 -0.02 0.02 -0.05 -0.03 9 6 -0.02 0.09 0.05 0.03 0.02 -0.01 -0.08 0.00 0.03 10 1 0.08 -0.03 0.05 -0.29 -0.49 0.03 0.51 0.70 -0.02 11 6 0.02 -0.05 -0.03 0.00 -0.02 0.04 0.02 0.00 -0.08 12 1 -0.10 -0.01 0.07 -0.05 -0.05 -0.04 0.00 0.07 0.10 13 1 0.18 0.14 0.06 -0.02 0.03 -0.05 0.12 0.00 0.11 14 1 -0.09 0.08 -0.02 0.14 0.11 0.02 -0.26 -0.12 -0.03 15 6 0.05 -0.09 -0.05 -0.08 -0.05 -0.01 -0.04 -0.01 -0.01 16 1 -0.09 0.02 -0.41 0.14 0.15 -0.06 0.08 0.07 0.02 17 1 -0.16 0.08 0.19 0.16 -0.03 0.11 0.08 -0.03 -0.01 18 1 -0.06 0.23 0.08 -0.02 0.04 -0.36 -0.02 0.01 -0.15 19 8 0.03 -0.01 -0.03 -0.02 -0.03 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.02 0.04 0.01 -0.01 -0.03 0.02 -0.01 -0.03 22 8 0.00 -0.02 0.00 0.00 0.02 -0.02 0.01 -0.04 0.03 34 35 36 A A A Frequencies -- 1309.6554 1358.6413 1399.7624 Red. masses -- 1.8058 1.3455 1.2651 Frc consts -- 1.8248 1.4634 1.4604 IR Inten -- 23.5519 6.1797 0.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.06 0.08 0.12 0.00 0.03 0.04 0.00 -0.02 -0.04 3 1 0.12 -0.20 -0.06 -0.03 0.02 0.01 0.03 -0.03 0.00 4 1 0.02 -0.15 0.16 -0.01 -0.02 0.05 0.01 0.00 -0.04 5 6 -0.01 -0.04 0.22 0.06 -0.06 -0.01 -0.03 0.02 0.00 6 6 -0.03 0.02 -0.06 -0.10 0.00 0.04 0.06 0.01 -0.01 7 1 0.46 0.00 0.02 0.67 -0.09 -0.08 -0.34 0.03 -0.02 8 1 -0.55 -0.08 0.00 0.10 0.05 0.01 -0.10 -0.07 0.01 9 6 0.08 -0.03 -0.02 -0.03 0.07 -0.02 0.00 -0.06 0.01 10 1 -0.34 0.20 0.00 0.30 -0.30 -0.03 -0.03 0.18 0.01 11 6 -0.02 0.01 0.01 -0.04 -0.06 -0.01 -0.10 -0.04 -0.03 12 1 0.05 -0.02 -0.06 0.22 0.02 0.11 0.49 0.08 0.19 13 1 -0.06 -0.01 -0.04 0.21 0.28 0.04 0.27 0.33 0.21 14 1 0.03 -0.04 0.01 0.19 0.23 -0.05 0.44 0.22 -0.09 15 6 0.01 0.02 -0.03 -0.02 0.02 -0.01 0.01 0.00 0.03 16 1 -0.11 -0.03 -0.15 0.04 0.01 0.08 -0.05 0.02 -0.10 17 1 -0.07 -0.05 -0.21 0.10 -0.01 0.01 -0.09 -0.04 -0.10 18 1 0.03 -0.04 -0.12 0.00 -0.08 0.02 0.02 0.06 -0.10 19 8 0.01 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.02 -0.01 -0.02 0.03 0.03 0.01 -0.02 -0.02 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1405.4692 1409.4215 1426.9313 Red. masses -- 1.4488 1.3417 1.2549 Frc consts -- 1.6862 1.5703 1.5054 IR Inten -- 17.2262 20.0982 10.5733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.08 0.08 0.06 0.06 -0.06 -0.02 2 1 -0.01 0.00 -0.01 0.32 -0.14 -0.32 -0.32 0.10 0.21 3 1 0.04 0.01 0.00 0.31 -0.30 0.01 -0.22 0.26 0.01 4 1 0.01 0.00 -0.06 0.12 -0.33 -0.24 -0.09 0.32 0.09 5 6 0.04 -0.01 -0.03 0.02 -0.02 -0.06 0.00 0.00 -0.03 6 6 -0.12 0.03 -0.02 -0.03 0.01 0.01 -0.04 0.02 0.01 7 1 0.10 0.03 0.02 0.06 -0.01 -0.04 0.11 -0.04 -0.12 8 1 0.58 -0.14 -0.09 0.15 -0.03 -0.01 0.21 -0.13 -0.02 9 6 0.10 -0.08 0.04 0.01 0.00 0.00 0.02 0.00 0.01 10 1 -0.47 0.35 0.06 0.00 0.00 0.00 -0.07 0.04 0.01 11 6 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.09 -0.01 -0.07 -0.07 -0.01 -0.03 -0.05 -0.01 -0.03 13 1 0.03 0.01 0.10 -0.03 -0.05 -0.01 -0.02 -0.04 0.00 14 1 0.11 -0.14 -0.01 -0.05 -0.05 0.01 -0.03 -0.05 0.01 15 6 -0.02 0.00 -0.04 0.01 0.01 0.09 0.02 0.00 0.10 16 1 0.09 -0.03 0.17 -0.11 0.13 -0.27 -0.12 0.13 -0.32 17 1 0.14 0.07 0.17 -0.04 -0.17 -0.31 -0.14 -0.19 -0.37 18 1 -0.03 -0.08 0.16 0.07 0.01 -0.30 0.07 0.10 -0.37 19 8 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.08 -0.17 -0.14 0.02 -0.05 -0.03 0.01 -0.02 -0.01 22 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1444.3003 1457.6702 1481.1116 Red. masses -- 1.1146 1.0877 1.0499 Frc consts -- 1.3699 1.3617 1.3570 IR Inten -- 27.5516 1.3192 3.0128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 2 1 0.02 0.00 0.01 -0.12 -0.03 -0.09 -0.17 -0.06 -0.19 3 1 0.02 0.03 0.00 -0.06 -0.09 0.02 -0.03 -0.19 0.02 4 1 0.00 -0.01 -0.02 -0.03 0.12 0.03 -0.04 0.17 -0.01 5 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 6 6 -0.02 -0.01 -0.01 0.00 -0.06 -0.05 0.00 0.00 0.00 7 1 0.02 0.03 0.14 0.07 0.14 0.63 0.02 0.00 -0.03 8 1 0.10 0.13 -0.02 0.04 0.65 -0.02 -0.02 -0.03 0.00 9 6 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.01 10 1 -0.11 0.13 0.00 0.01 0.03 0.00 -0.06 0.04 -0.01 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.04 12 1 0.00 0.00 -0.01 0.03 -0.03 -0.07 -0.22 0.20 0.52 13 1 0.01 -0.01 0.04 0.04 0.06 0.03 -0.13 -0.36 0.12 14 1 0.04 -0.03 0.00 0.04 -0.08 0.00 0.08 0.42 -0.05 15 6 0.00 0.00 0.01 0.00 0.01 0.02 -0.02 0.01 0.00 16 1 0.01 0.02 -0.02 -0.05 0.05 -0.11 0.02 0.11 -0.14 17 1 0.03 -0.02 -0.02 0.09 -0.05 -0.06 0.27 -0.07 -0.02 18 1 0.00 -0.02 0.00 0.03 -0.08 -0.03 0.00 -0.16 0.13 19 8 0.04 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 8 -0.03 -0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.28 0.77 0.48 0.06 -0.16 -0.10 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1483.9832 1497.4175 1499.7131 Red. masses -- 1.0556 1.0509 1.0577 Frc consts -- 1.3696 1.3884 1.4016 IR Inten -- 4.5699 2.1952 4.3074 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.02 0.03 -0.01 0.00 0.00 -0.04 2 1 -0.25 -0.09 -0.29 0.05 -0.11 -0.31 0.41 0.06 0.23 3 1 -0.03 -0.30 0.03 -0.36 -0.36 0.07 -0.30 0.19 0.01 4 1 -0.06 0.25 -0.01 -0.07 0.04 0.39 0.05 -0.35 0.36 5 6 -0.01 0.02 0.02 0.03 0.00 -0.01 -0.04 0.01 -0.02 6 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.05 -0.04 -0.17 0.02 0.00 0.01 -0.05 0.01 0.00 8 1 -0.06 -0.17 0.01 0.03 0.00 -0.01 0.02 0.01 0.00 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.03 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.17 -0.12 -0.31 -0.02 0.01 0.01 -0.06 0.00 -0.02 13 1 0.06 0.24 -0.13 0.00 -0.02 0.03 0.03 -0.03 0.11 14 1 -0.10 -0.22 0.04 0.03 0.00 0.00 0.09 -0.07 -0.01 15 6 -0.03 0.00 -0.01 0.01 -0.04 -0.01 -0.02 0.00 0.02 16 1 0.10 0.21 -0.19 0.28 0.07 0.21 0.15 0.27 -0.21 17 1 0.39 -0.11 -0.06 -0.30 0.00 -0.11 0.35 -0.16 -0.14 18 1 -0.02 -0.17 0.22 -0.11 0.45 -0.02 -0.03 -0.08 0.22 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 1 -0.02 0.05 0.04 -0.01 0.03 0.01 0.01 -0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1506.1024 1524.8227 2984.0688 Red. masses -- 1.0635 1.0569 1.0773 Frc consts -- 1.4213 1.4478 5.6519 IR Inten -- 4.7559 7.4230 10.8669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 2 1 -0.08 -0.01 -0.05 -0.14 0.07 0.15 0.00 0.00 0.00 3 1 0.05 -0.05 0.00 0.33 0.18 -0.05 0.00 0.00 0.00 4 1 -0.01 0.07 -0.06 0.04 0.03 -0.36 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.02 -0.04 0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 7 1 0.05 -0.03 -0.07 0.05 0.01 0.06 0.00 0.02 -0.01 8 1 -0.08 -0.05 0.01 -0.06 0.06 0.01 -0.01 0.00 -0.07 9 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.08 10 1 0.05 -0.09 -0.01 -0.02 -0.02 0.00 0.07 0.02 0.99 11 6 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.34 -0.04 -0.13 -0.02 0.01 0.02 0.00 0.03 -0.01 13 1 0.18 -0.18 0.58 0.00 -0.02 0.03 0.02 -0.01 -0.01 14 1 0.47 -0.41 -0.06 0.03 0.01 0.00 0.00 0.00 -0.04 15 6 0.00 0.00 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 16 1 -0.05 -0.05 0.01 0.46 0.32 0.07 0.01 -0.01 -0.01 17 1 -0.02 0.03 0.04 0.00 -0.14 -0.25 0.00 0.00 0.00 18 1 0.01 -0.04 -0.03 -0.16 0.41 0.25 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3042.7270 3057.4052 3061.2994 Red. masses -- 1.0593 1.0357 1.0378 Frc consts -- 5.7782 5.7040 5.7305 IR Inten -- 12.6337 15.7057 17.3020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.03 -0.02 0.02 -0.02 -0.01 2 1 -0.01 -0.08 0.03 0.06 0.44 -0.20 0.04 0.27 -0.12 3 1 -0.01 0.00 -0.08 0.08 0.02 0.50 0.05 0.01 0.32 4 1 0.06 0.02 0.01 -0.42 -0.15 -0.08 -0.26 -0.09 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.05 0.70 -0.22 0.00 0.04 -0.01 0.01 0.09 -0.03 8 1 0.06 -0.03 0.65 0.00 0.00 0.03 0.01 0.00 0.11 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 0.03 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.02 0.00 -0.01 0.01 0.00 -0.07 0.03 13 1 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.05 0.03 0.03 14 1 0.00 0.00 -0.04 0.00 0.00 -0.02 -0.01 0.00 -0.07 15 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 -0.01 0.04 16 1 -0.02 0.03 0.01 -0.13 0.16 0.09 0.20 -0.25 -0.14 17 1 -0.02 -0.07 0.03 -0.08 -0.34 0.16 0.11 0.52 -0.25 18 1 0.06 0.01 0.01 0.29 0.08 0.05 -0.45 -0.11 -0.07 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3064.2060 3093.4695 3132.1107 Red. masses -- 1.0327 1.1029 1.1016 Frc consts -- 5.7129 6.2184 6.3673 IR Inten -- 17.9580 13.8560 10.8247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 2 1 0.01 0.04 -0.02 0.01 0.04 -0.02 -0.02 -0.16 0.07 3 1 0.01 0.00 0.05 -0.01 0.00 -0.06 0.01 0.01 0.06 4 1 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.13 -0.04 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.05 -0.08 0.00 0.00 0.00 7 1 0.00 0.04 -0.01 -0.04 -0.64 0.18 0.00 0.02 0.00 8 1 0.01 0.00 0.08 0.08 -0.01 0.73 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 11 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.56 -0.23 0.00 0.02 -0.01 0.00 -0.01 0.00 13 1 0.38 -0.25 -0.21 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.07 0.02 0.60 0.00 0.00 -0.05 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 0.01 16 1 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.10 0.09 0.06 17 1 0.01 0.05 -0.02 0.00 0.01 0.00 0.11 0.56 -0.28 18 1 -0.04 -0.01 -0.01 0.04 0.01 0.01 0.68 0.16 0.12 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3137.2539 3144.8218 3149.8334 Red. masses -- 1.1026 1.1028 1.1038 Frc consts -- 6.3939 6.4259 6.4522 IR Inten -- 20.3155 22.8917 12.6647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.08 -0.07 -0.06 -0.01 0.00 0.00 0.00 2 1 -0.08 -0.55 0.22 0.05 0.46 -0.21 0.00 0.02 -0.01 3 1 0.11 0.04 0.74 0.02 0.00 0.22 0.00 0.00 -0.01 4 1 0.20 0.07 0.02 0.75 0.24 0.14 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.05 0.01 0.00 0.03 -0.01 0.00 0.04 -0.01 8 1 0.01 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.08 12 1 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.03 0.66 -0.26 13 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.03 14 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.08 -0.04 -0.68 15 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.03 0.03 0.02 -0.01 0.01 0.01 17 1 -0.02 -0.08 0.04 0.02 0.12 -0.06 0.00 0.01 -0.01 18 1 -0.08 -0.02 -0.01 0.13 0.03 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3159.0655 3162.0317 3711.2479 Red. masses -- 1.1002 1.1041 1.0685 Frc consts -- 6.4691 6.5042 8.6711 IR Inten -- 11.5742 14.0835 55.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.01 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.05 0.06 0.05 0.00 0.00 0.00 12 1 0.00 -0.03 0.01 0.01 -0.30 0.14 0.00 0.00 0.00 13 1 0.04 -0.03 -0.02 0.66 -0.42 -0.35 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 -0.05 0.00 -0.37 0.00 0.00 0.00 15 6 0.07 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.52 0.63 0.38 0.03 -0.04 -0.02 0.00 0.00 0.00 17 1 0.05 0.18 -0.09 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 -0.35 -0.10 -0.07 0.02 0.01 0.00 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 -0.05 0.01 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.84 -0.08 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 785.650701507.066471854.01039 X 0.99996 -0.00552 0.00666 Y 0.00539 0.99979 0.01971 Z -0.00676 -0.01968 0.99978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11024 0.05747 0.04672 Rotational constants (GHZ): 2.29713 1.19752 0.97343 Zero-point vibrational energy 495925.6 (Joules/Mol) 118.52906 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.74 146.96 238.00 257.52 307.65 (Kelvin) 326.30 351.84 409.48 435.26 459.90 527.45 574.40 603.44 643.61 704.49 764.05 819.98 1122.30 1222.08 1276.98 1309.94 1323.96 1369.06 1424.19 1454.91 1467.89 1493.57 1536.22 1641.38 1683.60 1766.87 1813.79 1823.63 1884.30 1954.78 2013.94 2022.15 2027.84 2053.03 2078.02 2097.26 2130.99 2135.12 2154.45 2157.75 2166.94 2193.88 4293.40 4377.80 4398.92 4404.52 4408.70 4450.81 4506.40 4513.80 4524.69 4531.90 4545.19 4549.45 5339.65 Zero-point correction= 0.188888 (Hartree/Particle) Thermal correction to Energy= 0.199811 Thermal correction to Enthalpy= 0.200755 Thermal correction to Gibbs Free Energy= 0.152638 Sum of electronic and zero-point Energies= -461.824338 Sum of electronic and thermal Energies= -461.813415 Sum of electronic and thermal Enthalpies= -461.812471 Sum of electronic and thermal Free Energies= -461.860589 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.383 40.615 101.272 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.175 Vibrational 123.606 34.654 30.150 Vibration 1 0.596 1.977 4.716 Vibration 2 0.604 1.947 3.413 Vibration 3 0.624 1.885 2.487 Vibration 4 0.629 1.868 2.339 Vibration 5 0.644 1.820 2.011 Vibration 6 0.650 1.800 1.904 Vibration 7 0.660 1.772 1.770 Vibration 8 0.683 1.702 1.506 Vibration 9 0.694 1.669 1.403 Vibration 10 0.706 1.636 1.312 Vibration 11 0.740 1.541 1.094 Vibration 12 0.765 1.472 0.966 Vibration 13 0.782 1.428 0.894 Vibration 14 0.806 1.367 0.804 Vibration 15 0.845 1.273 0.685 Vibration 16 0.886 1.181 0.585 Vibration 17 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.618916D-70 -70.208368 -161.660742 Total V=0 0.471991D+17 16.673934 38.393151 Vib (Bot) 0.966857D-84 -84.014638 -193.450853 Vib (Bot) 1 0.392591D+01 0.593941 1.367599 Vib (Bot) 2 0.200833D+01 0.302836 0.697306 Vib (Bot) 3 0.122007D+01 0.086384 0.198906 Vib (Bot) 4 0.112257D+01 0.050214 0.115622 Vib (Bot) 5 0.927417D+00 -0.032725 -0.075352 Vib (Bot) 6 0.869668D+00 -0.060646 -0.139644 Vib (Bot) 7 0.800149D+00 -0.096829 -0.222957 Vib (Bot) 8 0.673891D+00 -0.171411 -0.394687 Vib (Bot) 9 0.627737D+00 -0.202222 -0.465634 Vib (Bot) 10 0.588214D+00 -0.230465 -0.530665 Vib (Bot) 11 0.497768D+00 -0.302973 -0.697622 Vib (Bot) 12 0.446707D+00 -0.349977 -0.805852 Vib (Bot) 13 0.418843D+00 -0.377948 -0.870258 Vib (Bot) 14 0.384189D+00 -0.415456 -0.956622 Vib (Bot) 15 0.338731D+00 -0.470145 -1.082549 Vib (Bot) 16 0.300871D+00 -0.521620 -1.201073 Vib (Bot) 17 0.270071D+00 -0.568522 -1.309070 Vib (V=0) 0.737334D+03 2.867664 6.603040 Vib (V=0) 1 0.445763D+01 0.649104 1.494616 Vib (V=0) 2 0.256964D+01 0.409872 0.943766 Vib (V=0) 3 0.181855D+01 0.259724 0.598038 Vib (V=0) 4 0.172889D+01 0.237767 0.547479 Vib (V=0) 5 0.155361D+01 0.191343 0.440584 Vib (V=0) 6 0.150316D+01 0.177004 0.407567 Vib (V=0) 7 0.144352D+01 0.159424 0.367088 Vib (V=0) 8 0.133912D+01 0.126821 0.292016 Vib (V=0) 9 0.130253D+01 0.114788 0.264308 Vib (V=0) 10 0.127201D+01 0.104490 0.240596 Vib (V=0) 11 0.120553D+01 0.081178 0.186919 Vib (V=0) 12 0.117048D+01 0.068365 0.157417 Vib (V=0) 13 0.115225D+01 0.061547 0.141716 Vib (V=0) 14 0.113056D+01 0.053292 0.122710 Vib (V=0) 15 0.110394D+01 0.042944 0.098882 Vib (V=0) 16 0.108354D+01 0.034846 0.080237 Vib (V=0) 17 0.106828D+01 0.028684 0.066047 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.530375D+06 5.724583 13.181341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004790 0.000001007 -0.000002612 2 1 0.000001219 -0.000004518 0.000001189 3 1 -0.000002833 0.000001513 -0.000001843 4 1 0.000003296 -0.000000170 0.000001296 5 6 -0.000013464 -0.000004688 -0.000004824 6 6 0.000007662 -0.000000329 0.000006525 7 1 0.000001534 -0.000005698 -0.000002476 8 1 0.000000366 -0.000000346 -0.000005218 9 6 0.000003719 0.000015221 0.000004863 10 1 -0.000000930 -0.000000180 0.000003332 11 6 -0.000006693 -0.000000008 -0.000001556 12 1 -0.000001933 -0.000005792 0.000001721 13 1 -0.000001028 0.000000631 0.000001289 14 1 0.000001105 -0.000000542 -0.000004800 15 6 0.000003059 0.000009198 -0.000011269 16 1 -0.000005319 0.000007480 0.000004412 17 1 -0.000000888 -0.000004551 0.000004391 18 1 0.000002056 0.000000717 0.000000988 19 8 0.000008992 0.000006552 -0.000000592 20 8 -0.000010122 -0.000018835 -0.000000622 21 1 0.000002933 0.000008154 0.000005545 22 8 0.000002479 -0.000004815 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018835 RMS 0.000005451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032876 RMS 0.000004940 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 --- 0.00151 0.00223 0.00273 0.00305 0.00378 Eigenvalues --- 0.01575 0.01845 0.03528 0.03671 0.03956 Eigenvalues --- 0.04365 0.04442 0.04496 0.04523 0.04549 Eigenvalues --- 0.04600 0.04652 0.05173 0.06798 0.07458 Eigenvalues --- 0.07708 0.07921 0.10576 0.11860 0.12189 Eigenvalues --- 0.12593 0.13339 0.13876 0.14050 0.14411 Eigenvalues --- 0.14974 0.15080 0.16155 0.18324 0.18879 Eigenvalues --- 0.20110 0.20777 0.24489 0.26432 0.27064 Eigenvalues --- 0.27835 0.28852 0.30633 0.32006 0.33161 Eigenvalues --- 0.33294 0.33682 0.34069 0.34214 0.34356 Eigenvalues --- 0.34406 0.34510 0.34627 0.34859 0.35139 Eigenvalues --- 0.35276 0.38014 0.39805 0.48486 0.53909 Angle between quadratic step and forces= 67.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012952 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 0.00000 0.00000 0.00001 0.00001 2.05887 R2 2.05942 0.00000 0.00000 0.00001 0.00001 2.05943 R3 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 R4 2.88351 0.00001 0.00000 0.00002 0.00002 2.88352 R5 2.90861 -0.00001 0.00000 -0.00003 -0.00003 2.90857 R6 2.87778 0.00000 0.00000 0.00000 0.00000 2.87778 R7 2.71318 -0.00001 0.00000 0.00003 0.00003 2.71320 R8 2.06593 0.00000 0.00000 0.00001 0.00001 2.06594 R9 2.06541 0.00001 0.00000 0.00002 0.00002 2.06543 R10 2.88790 0.00001 0.00000 0.00004 0.00004 2.88794 R11 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R12 2.92623 0.00001 0.00000 0.00005 0.00005 2.92628 R13 2.58472 0.00000 0.00000 -0.00002 -0.00002 2.58470 R14 2.05756 0.00001 0.00000 0.00002 0.00002 2.05758 R15 2.05430 0.00000 0.00000 0.00001 0.00001 2.05430 R16 2.05737 0.00000 0.00000 0.00001 0.00001 2.05738 R17 2.05397 0.00001 0.00000 0.00002 0.00002 2.05399 R18 2.06128 0.00001 0.00000 0.00002 0.00002 2.06130 R19 2.05828 0.00000 0.00000 0.00001 0.00001 2.05829 R20 2.68117 0.00000 0.00000 -0.00002 -0.00002 2.68115 R21 1.83009 0.00000 0.00000 -0.00002 -0.00002 1.83008 A1 1.89577 0.00000 0.00000 0.00000 0.00000 1.89577 A2 1.89764 0.00000 0.00000 -0.00001 -0.00001 1.89763 A3 1.92136 0.00000 0.00000 0.00002 0.00002 1.92137 A4 1.89459 0.00000 0.00000 0.00002 0.00002 1.89461 A5 1.93284 0.00000 0.00000 -0.00004 -0.00004 1.93280 A6 1.92094 0.00000 0.00000 0.00001 0.00001 1.92096 A7 1.89229 0.00000 0.00000 0.00002 0.00002 1.89231 A8 1.92866 0.00000 0.00000 0.00003 0.00003 1.92869 A9 1.77323 0.00000 0.00000 0.00001 0.00001 1.77324 A10 1.96982 0.00000 0.00000 0.00002 0.00002 1.96984 A11 1.95104 0.00000 0.00000 0.00000 0.00000 1.95104 A12 1.93847 -0.00001 0.00000 -0.00009 -0.00009 1.93838 A13 1.86515 0.00000 0.00000 0.00003 0.00003 1.86518 A14 1.88791 0.00000 0.00000 -0.00002 -0.00002 1.88790 A15 2.07351 -0.00001 0.00000 -0.00002 -0.00002 2.07348 A16 1.86925 0.00000 0.00000 -0.00001 -0.00001 1.86923 A17 1.86926 0.00001 0.00000 0.00004 0.00004 1.86930 A18 1.88945 0.00000 0.00000 -0.00001 -0.00001 1.88944 A19 1.94299 0.00000 0.00000 0.00002 0.00002 1.94301 A20 1.93117 0.00000 0.00000 -0.00004 -0.00004 1.93113 A21 2.00028 0.00000 0.00000 -0.00004 -0.00004 2.00024 A22 1.85614 0.00000 0.00000 0.00003 0.00003 1.85617 A23 1.90503 0.00000 0.00000 0.00008 0.00008 1.90511 A24 1.81913 0.00000 0.00000 -0.00006 -0.00006 1.81907 A25 1.88999 0.00000 0.00000 0.00001 0.00001 1.89000 A26 1.92997 0.00000 0.00000 -0.00001 -0.00001 1.92996 A27 1.92165 0.00000 0.00000 -0.00002 -0.00002 1.92163 A28 1.90817 0.00000 0.00000 -0.00001 -0.00001 1.90816 A29 1.90558 0.00000 0.00000 0.00001 0.00001 1.90559 A30 1.90820 0.00000 0.00000 0.00002 0.00002 1.90822 A31 1.94910 0.00000 0.00000 0.00000 0.00000 1.94910 A32 1.91812 0.00000 0.00000 0.00002 0.00002 1.91815 A33 1.91704 0.00000 0.00000 0.00000 0.00000 1.91703 A34 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89883 A35 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A36 1.89493 0.00000 0.00000 -0.00001 -0.00001 1.89492 A37 1.94216 -0.00003 0.00000 -0.00009 -0.00009 1.94207 A38 1.78369 0.00002 0.00000 0.00005 0.00005 1.78374 D1 -1.10103 0.00000 0.00000 0.00006 0.00006 -1.10097 D2 1.06626 0.00000 0.00000 0.00013 0.00013 1.06639 D3 3.12467 0.00000 0.00000 0.00004 0.00004 3.12471 D4 0.99570 0.00000 0.00000 0.00005 0.00005 0.99575 D5 -3.12019 0.00000 0.00000 0.00011 0.00011 -3.12008 D6 -1.06179 0.00000 0.00000 0.00003 0.00003 -1.06176 D7 3.09068 0.00000 0.00000 0.00005 0.00005 3.09073 D8 -1.02521 0.00000 0.00000 0.00012 0.00012 -1.02509 D9 1.03319 0.00000 0.00000 0.00004 0.00004 1.03323 D10 0.94335 0.00000 0.00000 0.00004 0.00004 0.94339 D11 -1.06405 0.00000 0.00000 0.00005 0.00005 -1.06401 D12 3.05788 0.00000 0.00000 0.00010 0.00010 3.05798 D13 -1.19918 -0.00001 0.00000 -0.00004 -0.00004 -1.19922 D14 3.07660 -0.00001 0.00000 -0.00003 -0.00003 3.07657 D15 0.91535 0.00000 0.00000 0.00002 0.00002 0.91537 D16 2.88385 0.00000 0.00000 0.00006 0.00006 2.88391 D17 0.87644 0.00000 0.00000 0.00007 0.00007 0.87651 D18 -1.28481 0.00001 0.00000 0.00012 0.00012 -1.28468 D19 3.03620 0.00000 0.00000 0.00001 0.00001 3.03622 D20 -1.13797 0.00000 0.00000 0.00001 0.00001 -1.13795 D21 0.94571 0.00000 0.00000 0.00001 0.00001 0.94572 D22 -1.12488 0.00000 0.00000 0.00008 0.00008 -1.12480 D23 0.98414 0.00000 0.00000 0.00008 0.00008 0.98422 D24 3.06781 0.00000 0.00000 0.00008 0.00008 3.06789 D25 1.08201 0.00000 0.00000 0.00003 0.00003 1.08203 D26 -3.09216 0.00000 0.00000 0.00003 0.00003 -3.09213 D27 -1.00849 0.00000 0.00000 0.00003 0.00003 -1.00846 D28 -2.94660 0.00000 0.00000 0.00009 0.00009 -2.94651 D29 1.32194 0.00000 0.00000 0.00006 0.00006 1.32200 D30 -0.89527 0.00000 0.00000 0.00010 0.00010 -0.89518 D31 -0.96726 0.00000 0.00000 -0.00018 -0.00018 -0.96744 D32 -3.02738 0.00000 0.00000 -0.00021 -0.00021 -3.02759 D33 1.20534 0.00000 0.00000 -0.00008 -0.00008 1.20525 D34 1.14519 0.00000 0.00000 -0.00013 -0.00013 1.14506 D35 -0.91493 0.00000 0.00000 -0.00016 -0.00016 -0.91509 D36 -2.96540 0.00000 0.00000 -0.00003 -0.00003 -2.96543 D37 -3.12775 0.00000 0.00000 -0.00013 -0.00013 -3.12788 D38 1.09531 0.00000 0.00000 -0.00016 -0.00016 1.09515 D39 -0.95515 0.00000 0.00000 -0.00003 -0.00003 -0.95518 D40 1.05344 0.00000 0.00000 0.00013 0.00013 1.05357 D41 -3.13942 0.00000 0.00000 0.00012 0.00012 -3.13930 D42 -1.02882 0.00000 0.00000 0.00012 0.00012 -1.02870 D43 -1.05900 0.00000 0.00000 0.00011 0.00011 -1.05889 D44 1.03133 0.00000 0.00000 0.00010 0.00010 1.03143 D45 -3.14126 0.00000 0.00000 0.00010 0.00010 -3.14116 D46 -3.07104 0.00000 0.00000 0.00003 0.00003 -3.07101 D47 -0.98072 0.00000 0.00000 0.00002 0.00002 -0.98070 D48 1.12988 0.00000 0.00000 0.00002 0.00002 1.12990 D49 -1.60498 -0.00001 0.00000 -0.00049 -0.00049 -1.60547 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-7.944379D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5259 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5392 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4358 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5282 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5485 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3678 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0871 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0908 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4188 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6199 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7268 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0856 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5518 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7437 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.0618 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.4202 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.5041 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.5988 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.8626 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.7864 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.0661 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.8651 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.1694 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.8032 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0999 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1007 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2577 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.3252 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6479 -DE/DX = 0.0 ! ! A21 A(6,9,22) 114.6075 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3489 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.1502 -DE/DX = 0.0 ! ! A24 A(11,9,22) 104.2285 -DE/DX = 0.0 ! ! A25 A(9,11,12) 108.2885 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5791 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.1026 -DE/DX = 0.0 ! ! A28 A(12,11,13) 109.3302 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.1819 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.3321 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.6751 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.9003 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.838 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7959 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.9856 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5716 -DE/DX = 0.0 ! ! A37 A(5,19,20) 111.2775 -DE/DX = 0.0 ! ! A38 A(19,20,21) 102.1979 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.0845 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.0924 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.0303 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.0494 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -178.7738 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -60.8359 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.0829 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.7402 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 59.1977 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 54.0503 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -60.9657 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 175.2039 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -68.708 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 176.276 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.4457 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 165.2323 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 50.2163 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -73.614 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.9617 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.2006 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 54.185 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -64.4508 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 56.3869 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.7725 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 61.9943 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -177.168 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.7824 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -168.8276 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 75.7417 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -51.2955 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.4201 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -173.4562 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 69.0608 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 65.6143 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -52.4219 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -169.9049 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -179.207 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 62.7568 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -54.7262 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 60.3576 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -179.8755 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -58.9472 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -60.676 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 59.0908 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -179.9809 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -175.9579 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -56.191 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 64.7372 -DE/DX = 0.0 ! ! 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.00000486,0.00000093,0.00000018,-0.00000333,0.00000669,0.,0.00000156,0 .00000193,0.00000579,-0.00000172,0.00000103,-0.00000063,-0.00000129,-0 .00000111,0.00000054,0.00000480,-0.00000306,-0.00000920,0.00001127,0.0 0000532,-0.00000748,-0.00000441,0.00000089,0.00000455,-0.00000439,-0.0 0000206,-0.00000072,-0.00000099,-0.00000899,-0.00000655,0.00000059,0.0 0001012,0.00001884,0.00000062,-0.00000293,-0.00000815,-0.00000554,-0.0 0000248,0.00000482,-0.00000026\\\@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 6 days 4 hours 26 minutes 48.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 3 09:46:05 2018.