Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104465/Gau-54752.inp" -scrdir="/scratch/9104465/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 54763. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r08.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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 3.13503 -1.01184 -0.16903 6 2.12245 -1.41001 -0.29308 1 1.99451 -1.72122 -1.33536 1 2.01815 -2.2952 0.3436 6 1.07072 -0.37006 0.09883 6 -0.35244 -0.96739 -0.01518 1 -0.35195 -1.69736 -0.8356 1 -0.52905 -1.53129 0.91112 6 -1.55244 -0.02588 -0.25265 1 -1.44302 0.43597 -1.24457 6 -2.8611 -0.81149 -0.22154 1 -2.85797 -1.61783 -0.96423 1 -3.7016 -0.14378 -0.43553 1 -3.01889 -1.25085 0.77077 6 1.38907 0.24429 1.46205 1 2.36462 0.74152 1.43759 1 1.43316 -0.56063 2.20424 1 0.63096 0.95494 1.78993 8 1.26158 0.66754 -0.97321 8 0.70449 1.83606 -0.71639 8 -1.66397 1.005 0.7317 1 -0.98833 1.67202 0.51958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0954 estimate D2E/DX2 ! ! R4 R(2,5) 1.5301 estimate D2E/DX2 ! ! R5 R(5,6) 1.5476 estimate D2E/DX2 ! ! R6 R(5,15) 1.5288 estimate D2E/DX2 ! ! R7 R(5,19) 1.5041 estimate D2E/DX2 ! ! R8 R(6,7) 1.0982 estimate D2E/DX2 ! ! R9 R(6,8) 1.0987 estimate D2E/DX2 ! ! R10 R(6,9) 1.5436 estimate D2E/DX2 ! ! R11 R(9,10) 1.0996 estimate D2E/DX2 ! ! R12 R(9,11) 1.5267 estimate D2E/DX2 ! ! R13 R(9,21) 1.4297 estimate D2E/DX2 ! ! R14 R(11,12) 1.0963 estimate D2E/DX2 ! ! R15 R(11,13) 1.0946 estimate D2E/DX2 ! ! R16 R(11,14) 1.0966 estimate D2E/DX2 ! ! R17 R(15,16) 1.0952 estimate D2E/DX2 ! ! R18 R(15,17) 1.0958 estimate D2E/DX2 ! ! R19 R(15,18) 1.0896 estimate D2E/DX2 ! ! R20 R(19,20) 1.3198 estimate D2E/DX2 ! ! R21 R(21,22) 0.9728 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6102 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4234 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0654 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2036 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8893 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5679 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.5411 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.001 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.4833 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.3482 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.2956 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.3854 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.1308 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.4872 estimate D2E/DX2 ! ! A15 A(5,6,9) 119.3915 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7836 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.9086 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.5282 estimate D2E/DX2 ! ! A19 A(6,9,10) 108.5175 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.4491 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.2355 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.6507 estimate D2E/DX2 ! ! A23 A(10,9,21) 109.0244 estimate D2E/DX2 ! ! A24 A(11,9,21) 106.8663 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.238 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.8975 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.3608 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.5693 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.5871 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.1087 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.3654 estimate D2E/DX2 ! ! A32 A(5,15,17) 108.4919 estimate D2E/DX2 ! ! A33 A(5,15,18) 112.6768 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.2268 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.2903 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.6545 estimate D2E/DX2 ! ! A37 A(5,19,20) 114.7422 estimate D2E/DX2 ! ! A38 A(9,21,22) 106.8628 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -177.2505 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -49.2666 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 66.8874 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 61.8827 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -170.1333 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -53.9793 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -57.4925 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 70.4915 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -173.3545 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -32.2507 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 82.1923 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -154.6417 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -158.3824 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -43.9394 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 79.2266 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 78.631 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -166.926 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -43.7601 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 60.263 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -58.1579 estimate D2E/DX2 ! ! D21 D(2,5,15,18) -177.2568 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -173.8452 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 67.7339 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -51.3651 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -50.9072 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -169.3281 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 71.5729 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -164.6913 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 78.5342 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -47.358 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 65.4685 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -175.5302 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -55.7237 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -57.5237 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 61.4776 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -178.7159 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -172.3699 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -53.3686 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 66.4379 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -57.1927 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -177.4585 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 63.404 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 61.7276 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -58.5381 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -177.6757 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 179.233 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 58.9672 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -60.1703 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 76.6798 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -44.2263 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -161.4855 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.135032 -1.011844 -0.169025 2 6 0 2.122453 -1.410010 -0.293075 3 1 0 1.994505 -1.721215 -1.335359 4 1 0 2.018147 -2.295200 0.343601 5 6 0 1.070718 -0.370056 0.098832 6 6 0 -0.352440 -0.967392 -0.015176 7 1 0 -0.351953 -1.697364 -0.835603 8 1 0 -0.529053 -1.531293 0.911116 9 6 0 -1.552436 -0.025883 -0.252646 10 1 0 -1.443022 0.435971 -1.244568 11 6 0 -2.861103 -0.811489 -0.221544 12 1 0 -2.857965 -1.617832 -0.964227 13 1 0 -3.701598 -0.143783 -0.435530 14 1 0 -3.018886 -1.250850 0.770774 15 6 0 1.389066 0.244287 1.462051 16 1 0 2.364616 0.741518 1.437588 17 1 0 1.433160 -0.560628 2.204240 18 1 0 0.630956 0.954937 1.789926 19 8 0 1.261581 0.667539 -0.973206 20 8 0 0.704492 1.836062 -0.716389 21 8 0 -1.663969 1.005001 0.731699 22 1 0 -0.988327 1.672018 0.519584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095099 0.000000 3 H 1.778860 1.095251 0.000000 4 H 1.776857 1.095353 1.774521 0.000000 5 C 2.178309 1.530112 2.176216 2.159563 0.000000 6 C 3.491147 2.529473 2.796298 2.740708 1.547639 7 H 3.615706 2.549430 2.399206 2.713909 2.158450 8 H 3.855133 2.914665 3.383942 2.719164 2.137181 9 C 4.790769 3.927117 4.077647 4.272514 2.668882 10 H 4.920522 4.126209 4.059346 4.686285 2.961974 11 C 5.999711 5.019878 5.064101 5.131069 3.969474 12 H 6.075819 5.029731 4.867740 5.093693 4.256946 13 H 6.896671 5.961811 5.978593 6.160448 4.807467 14 H 6.229852 5.252663 5.458125 5.161865 4.237000 15 C 2.699384 2.520917 3.472068 2.845289 1.528767 16 H 2.499805 2.771806 3.727100 3.246306 2.168418 17 H 2.955055 2.726382 3.767072 2.610158 2.144860 18 H 3.738464 3.486607 4.334566 3.818317 2.192897 19 O 2.641373 2.349444 2.524773 3.329293 1.504094 20 O 3.783874 3.567463 3.834251 4.462801 2.380265 21 O 5.282933 4.606455 5.008933 4.959831 3.125670 22 H 4.967835 4.453792 4.883864 4.980831 2.930318 6 7 8 9 10 6 C 0.000000 7 H 1.098162 0.000000 8 H 1.098724 1.763511 0.000000 9 C 1.543639 2.138889 2.160536 0.000000 10 H 2.161065 2.430803 3.058176 1.099632 0.000000 11 C 2.521960 2.730875 2.690631 1.526681 2.147950 12 H 2.757068 2.510571 2.991359 2.178315 2.509733 13 H 3.474462 3.714000 3.715331 2.160149 2.468162 14 H 2.794280 3.145211 2.509504 2.167581 3.064362 15 C 2.585190 3.475683 2.671216 3.415496 3.922149 16 H 3.523250 4.300615 3.717010 4.334639 4.667486 17 H 2.877435 3.703977 2.542566 3.903335 4.599990 18 H 2.814393 3.859302 2.880845 3.146635 3.711989 19 O 2.489153 2.866216 3.404688 2.986425 2.728028 20 O 3.077037 3.689903 3.938208 2.962367 2.617450 21 O 2.483599 3.388303 2.784423 1.429719 2.068392 22 H 2.767093 3.687037 3.259667 1.948699 2.201543 11 12 13 14 15 11 C 0.000000 12 H 1.096256 0.000000 13 H 1.094556 1.778780 0.000000 14 H 1.096644 1.780674 1.773940 0.000000 15 C 4.691811 5.233697 5.446675 4.705671 0.000000 16 H 5.698481 6.213743 6.410248 5.778950 1.095233 17 H 4.938426 5.437887 5.788600 4.727784 1.095754 18 H 4.400085 5.135861 4.993082 4.384691 1.089613 19 O 4.443990 4.711015 5.057715 5.004406 2.475050 20 O 4.468542 4.968089 4.838626 5.060062 2.783521 21 O 2.375171 3.343807 2.614204 2.631766 3.230034 22 H 3.197557 4.064524 3.401649 3.567832 2.928935 16 17 18 19 20 16 H 0.000000 17 H 1.775091 0.000000 18 H 1.781928 1.764121 0.000000 19 O 2.652185 3.410864 2.848716 0.000000 20 O 2.931494 3.847747 2.657706 1.319753 0.000000 21 O 4.098439 3.769851 2.527653 3.402855 2.897797 22 H 3.598720 3.699510 2.179461 2.880883 2.102421 21 22 21 O 0.000000 22 H 0.972829 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.135032 -1.011843 -0.169025 2 6 0 2.122453 -1.410010 -0.293075 3 1 0 1.994505 -1.721215 -1.335359 4 1 0 2.018147 -2.295200 0.343601 5 6 0 1.070718 -0.370056 0.098832 6 6 0 -0.352440 -0.967392 -0.015176 7 1 0 -0.351953 -1.697364 -0.835603 8 1 0 -0.529053 -1.531293 0.911116 9 6 0 -1.552436 -0.025883 -0.252646 10 1 0 -1.443022 0.435971 -1.244568 11 6 0 -2.861103 -0.811489 -0.221544 12 1 0 -2.857965 -1.617832 -0.964227 13 1 0 -3.701598 -0.143783 -0.435530 14 1 0 -3.018886 -1.250850 0.770774 15 6 0 1.389066 0.244287 1.462051 16 1 0 2.364616 0.741518 1.437588 17 1 0 1.433160 -0.560628 2.204240 18 1 0 0.630956 0.954937 1.789926 19 8 0 1.261581 0.667539 -0.973206 20 8 0 0.704492 1.836062 -0.716389 21 8 0 -1.663969 1.005001 0.731699 22 1 0 -0.988327 1.672018 0.519584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2690422 1.1613293 1.0021290 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2995181450 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.2844903992 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048734191 A.U. after 19 cycles NFock= 19 Conv=0.35D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37684 -19.33246 -19.24368 -10.37620 -10.34308 Alpha occ. eigenvalues -- -10.29987 -10.29743 -10.29085 -10.27625 -1.29746 Alpha occ. eigenvalues -- -1.11580 -0.99969 -0.89635 -0.86526 -0.80697 Alpha occ. eigenvalues -- -0.79484 -0.69501 -0.67454 -0.62217 -0.60824 Alpha occ. eigenvalues -- -0.58904 -0.57948 -0.54731 -0.53346 -0.50189 Alpha occ. eigenvalues -- -0.49975 -0.49072 -0.48198 -0.47665 -0.46860 Alpha occ. eigenvalues -- -0.45451 -0.44429 -0.43517 -0.40585 -0.37629 Alpha occ. eigenvalues -- -0.37142 -0.35344 Alpha virt. eigenvalues -- 0.02657 0.03458 0.03803 0.04054 0.05184 Alpha virt. eigenvalues -- 0.05427 0.05718 0.06018 0.06617 0.07370 Alpha virt. eigenvalues -- 0.08085 0.08206 0.08644 0.09986 0.10831 Alpha virt. eigenvalues -- 0.11085 0.11502 0.11750 0.12197 0.12767 Alpha virt. eigenvalues -- 0.12935 0.13254 0.13779 0.14258 0.14424 Alpha virt. eigenvalues -- 0.14606 0.14911 0.15526 0.16064 0.16638 Alpha virt. eigenvalues -- 0.16782 0.16873 0.17846 0.18517 0.18870 Alpha virt. eigenvalues -- 0.19322 0.20031 0.20469 0.20899 0.22349 Alpha virt. eigenvalues -- 0.22845 0.23049 0.23420 0.23518 0.23801 Alpha virt. eigenvalues -- 0.24446 0.24597 0.25299 0.25740 0.26403 Alpha virt. eigenvalues -- 0.26943 0.27224 0.27642 0.28121 0.28763 Alpha virt. eigenvalues -- 0.29106 0.29355 0.30405 0.30576 0.30739 Alpha virt. eigenvalues -- 0.30959 0.32224 0.32565 0.33090 0.33352 Alpha virt. eigenvalues -- 0.33952 0.34458 0.35007 0.35297 0.36060 Alpha virt. eigenvalues -- 0.36345 0.36636 0.36967 0.37227 0.37629 Alpha virt. eigenvalues -- 0.37763 0.38084 0.38787 0.39321 0.40056 Alpha virt. eigenvalues -- 0.40308 0.40555 0.40742 0.41254 0.41527 Alpha virt. eigenvalues -- 0.42620 0.42901 0.43453 0.43523 0.44255 Alpha virt. eigenvalues -- 0.44578 0.44871 0.45452 0.45836 0.46073 Alpha virt. eigenvalues -- 0.46430 0.46909 0.48118 0.48214 0.48503 Alpha virt. eigenvalues -- 0.49019 0.49526 0.49961 0.50824 0.51285 Alpha virt. eigenvalues -- 0.51797 0.51863 0.52198 0.53223 0.53398 Alpha virt. eigenvalues -- 0.54265 0.54783 0.55495 0.55764 0.56055 Alpha virt. eigenvalues -- 0.56348 0.56939 0.57178 0.57963 0.58206 Alpha virt. eigenvalues -- 0.58507 0.59011 0.60073 0.60925 0.61503 Alpha virt. eigenvalues -- 0.61785 0.62072 0.62967 0.63425 0.64399 Alpha virt. eigenvalues -- 0.64987 0.65562 0.65925 0.66987 0.67244 Alpha virt. eigenvalues -- 0.67941 0.69095 0.69417 0.71010 0.71459 Alpha virt. eigenvalues -- 0.72362 0.72617 0.73690 0.74296 0.74838 Alpha virt. eigenvalues -- 0.75857 0.76465 0.77018 0.77667 0.78037 Alpha virt. eigenvalues -- 0.78530 0.78836 0.79681 0.79875 0.80574 Alpha virt. eigenvalues -- 0.81261 0.81583 0.82356 0.83463 0.83930 Alpha virt. eigenvalues -- 0.84059 0.85763 0.86433 0.86617 0.87672 Alpha virt. eigenvalues -- 0.88090 0.88542 0.88854 0.89062 0.89680 Alpha virt. eigenvalues -- 0.90144 0.90602 0.91180 0.91687 0.92343 Alpha virt. eigenvalues -- 0.92786 0.93467 0.94649 0.95012 0.95209 Alpha virt. eigenvalues -- 0.96200 0.96707 0.97044 0.97569 0.98087 Alpha virt. eigenvalues -- 0.98725 0.98956 0.99282 0.99914 1.00815 Alpha virt. eigenvalues -- 1.01366 1.02206 1.02505 1.03317 1.04363 Alpha virt. eigenvalues -- 1.05193 1.05467 1.06172 1.06866 1.07634 Alpha virt. eigenvalues -- 1.08420 1.09247 1.09354 1.09832 1.10304 Alpha virt. eigenvalues -- 1.11705 1.12052 1.12531 1.12807 1.13923 Alpha virt. eigenvalues -- 1.14563 1.15145 1.15981 1.16350 1.17149 Alpha virt. eigenvalues -- 1.17672 1.18543 1.19244 1.20055 1.20289 Alpha virt. eigenvalues -- 1.21618 1.21696 1.21851 1.22286 1.22971 Alpha virt. eigenvalues -- 1.24030 1.25186 1.26454 1.26918 1.27554 Alpha virt. eigenvalues -- 1.27712 1.28213 1.28941 1.30257 1.30800 Alpha virt. eigenvalues -- 1.31517 1.32847 1.33973 1.34453 1.35132 Alpha virt. eigenvalues -- 1.36075 1.36610 1.37184 1.37965 1.38345 Alpha virt. eigenvalues -- 1.39744 1.40106 1.40979 1.41106 1.41900 Alpha virt. eigenvalues -- 1.43454 1.44313 1.44592 1.45227 1.46048 Alpha virt. eigenvalues -- 1.46363 1.46958 1.48387 1.49399 1.50225 Alpha virt. eigenvalues -- 1.51309 1.51749 1.52091 1.53202 1.53388 Alpha virt. eigenvalues -- 1.54365 1.54837 1.55308 1.56803 1.56988 Alpha virt. eigenvalues -- 1.57271 1.58070 1.58367 1.58656 1.59230 Alpha virt. eigenvalues -- 1.59583 1.60504 1.61255 1.62118 1.62513 Alpha virt. eigenvalues -- 1.63050 1.63973 1.64363 1.65333 1.65981 Alpha virt. eigenvalues -- 1.66795 1.67493 1.67778 1.68754 1.68975 Alpha virt. eigenvalues -- 1.69515 1.70289 1.70596 1.71401 1.72278 Alpha virt. eigenvalues -- 1.72874 1.73828 1.75038 1.75647 1.76062 Alpha virt. eigenvalues -- 1.76845 1.77332 1.78074 1.78568 1.79579 Alpha virt. eigenvalues -- 1.80554 1.81285 1.82089 1.82343 1.83668 Alpha virt. eigenvalues -- 1.83961 1.85360 1.85884 1.86565 1.87539 Alpha virt. eigenvalues -- 1.89309 1.90136 1.90798 1.91230 1.92147 Alpha virt. eigenvalues -- 1.92560 1.93872 1.95159 1.95590 1.96243 Alpha virt. eigenvalues -- 1.96718 1.97843 1.99149 2.00731 2.01166 Alpha virt. eigenvalues -- 2.02160 2.02826 2.03434 2.04905 2.05095 Alpha virt. eigenvalues -- 2.07131 2.07441 2.08327 2.09643 2.10341 Alpha virt. eigenvalues -- 2.10625 2.11175 2.12434 2.12714 2.14332 Alpha virt. eigenvalues -- 2.14957 2.16957 2.17920 2.18531 2.19924 Alpha virt. eigenvalues -- 2.20403 2.21444 2.21901 2.22514 2.23439 Alpha virt. eigenvalues -- 2.25186 2.26480 2.27708 2.29292 2.29627 Alpha virt. eigenvalues -- 2.30842 2.31671 2.33516 2.34945 2.35560 Alpha virt. eigenvalues -- 2.36228 2.38157 2.39363 2.40503 2.41637 Alpha virt. eigenvalues -- 2.43247 2.44402 2.45810 2.46359 2.48884 Alpha virt. eigenvalues -- 2.51632 2.52244 2.52740 2.54958 2.56366 Alpha virt. eigenvalues -- 2.57766 2.59029 2.60731 2.62058 2.64083 Alpha virt. eigenvalues -- 2.66206 2.66815 2.69814 2.70684 2.72180 Alpha virt. eigenvalues -- 2.73925 2.76342 2.77579 2.78336 2.81603 Alpha virt. eigenvalues -- 2.84029 2.85435 2.86831 2.88674 2.91271 Alpha virt. eigenvalues -- 2.93728 2.97011 2.97762 2.98373 3.01505 Alpha virt. eigenvalues -- 3.02866 3.05042 3.06213 3.09052 3.10390 Alpha virt. eigenvalues -- 3.11707 3.13799 3.15995 3.19441 3.21515 Alpha virt. eigenvalues -- 3.23630 3.24838 3.27179 3.28797 3.30052 Alpha virt. eigenvalues -- 3.31569 3.32468 3.32847 3.35116 3.37057 Alpha virt. eigenvalues -- 3.37927 3.39206 3.40002 3.40832 3.42944 Alpha virt. eigenvalues -- 3.44245 3.45230 3.45363 3.46962 3.47656 Alpha virt. eigenvalues -- 3.48853 3.50145 3.50612 3.51791 3.52099 Alpha virt. eigenvalues -- 3.54880 3.55173 3.56932 3.57466 3.58012 Alpha virt. eigenvalues -- 3.59452 3.60081 3.60879 3.62097 3.63067 Alpha virt. eigenvalues -- 3.64009 3.65347 3.66538 3.67269 3.67744 Alpha virt. eigenvalues -- 3.69162 3.70203 3.71287 3.72560 3.73622 Alpha virt. eigenvalues -- 3.74028 3.74609 3.76791 3.77432 3.78323 Alpha virt. eigenvalues -- 3.80003 3.81353 3.82270 3.83528 3.85010 Alpha virt. eigenvalues -- 3.86674 3.87746 3.89160 3.89447 3.91174 Alpha virt. eigenvalues -- 3.92300 3.93224 3.93883 3.94446 3.96454 Alpha virt. eigenvalues -- 3.96608 3.97690 3.99786 3.99992 4.01202 Alpha virt. eigenvalues -- 4.02769 4.04669 4.05243 4.06065 4.06771 Alpha virt. eigenvalues -- 4.07533 4.09162 4.09949 4.11124 4.11954 Alpha virt. eigenvalues -- 4.12122 4.13582 4.14981 4.15758 4.17256 Alpha virt. eigenvalues -- 4.18102 4.19017 4.22007 4.23377 4.24362 Alpha virt. eigenvalues -- 4.24774 4.27149 4.27903 4.30615 4.32484 Alpha virt. eigenvalues -- 4.35180 4.36780 4.37911 4.39522 4.40775 Alpha virt. eigenvalues -- 4.42004 4.42627 4.44361 4.45310 4.46465 Alpha virt. eigenvalues -- 4.47849 4.48833 4.51844 4.52117 4.53458 Alpha virt. eigenvalues -- 4.53948 4.55489 4.56467 4.58258 4.60020 Alpha virt. eigenvalues -- 4.60128 4.61099 4.61819 4.62758 4.66320 Alpha virt. eigenvalues -- 4.68368 4.69159 4.69840 4.70761 4.72604 Alpha virt. eigenvalues -- 4.73112 4.75517 4.77147 4.78519 4.79571 Alpha virt. eigenvalues -- 4.80720 4.82337 4.85723 4.86321 4.86598 Alpha virt. eigenvalues -- 4.88144 4.90506 4.90899 4.91799 4.92084 Alpha virt. eigenvalues -- 4.95679 4.96653 4.99179 4.99505 5.01780 Alpha virt. eigenvalues -- 5.02996 5.04797 5.05780 5.07184 5.08344 Alpha virt. eigenvalues -- 5.09139 5.10759 5.12420 5.13990 5.14436 Alpha virt. eigenvalues -- 5.16900 5.18177 5.18852 5.19929 5.20872 Alpha virt. eigenvalues -- 5.22098 5.23498 5.25242 5.26805 5.28578 Alpha virt. eigenvalues -- 5.29286 5.30340 5.33149 5.33679 5.35053 Alpha virt. eigenvalues -- 5.36506 5.38225 5.40549 5.41710 5.43823 Alpha virt. eigenvalues -- 5.46831 5.47343 5.48612 5.49497 5.51943 Alpha virt. eigenvalues -- 5.55053 5.57426 5.59457 5.61630 5.64215 Alpha virt. eigenvalues -- 5.65608 5.67741 5.71640 5.77778 5.78994 Alpha virt. eigenvalues -- 5.79941 5.83570 5.84552 5.86546 5.88575 Alpha virt. eigenvalues -- 5.90382 5.91890 5.93396 5.95255 5.96756 Alpha virt. eigenvalues -- 5.98708 6.00033 6.01799 6.05327 6.07445 Alpha virt. eigenvalues -- 6.09382 6.12242 6.27903 6.31994 6.33854 Alpha virt. eigenvalues -- 6.38169 6.42650 6.45593 6.49027 6.52416 Alpha virt. eigenvalues -- 6.53244 6.55772 6.57608 6.58120 6.59604 Alpha virt. eigenvalues -- 6.64887 6.65360 6.66313 6.69540 6.71677 Alpha virt. eigenvalues -- 6.73088 6.75494 6.78411 6.82867 6.86838 Alpha virt. eigenvalues -- 6.91401 6.92481 7.00657 7.03124 7.05219 Alpha virt. eigenvalues -- 7.07682 7.15511 7.20384 7.21439 7.22861 Alpha virt. eigenvalues -- 7.26550 7.30503 7.36188 7.42601 7.47521 Alpha virt. eigenvalues -- 7.51601 7.69682 7.81821 7.92862 7.98360 Alpha virt. eigenvalues -- 8.26488 8.41870 13.84443 15.51004 16.27296 Alpha virt. eigenvalues -- 17.34793 17.53171 17.84105 18.09164 18.30237 Alpha virt. eigenvalues -- 19.42700 Beta occ. eigenvalues -- -19.36749 -19.31598 -19.24364 -10.37652 -10.34309 Beta occ. eigenvalues -- -10.29961 -10.29742 -10.29073 -10.27624 -1.26818 Beta occ. eigenvalues -- -1.11562 -0.97626 -0.88200 -0.85973 -0.80614 Beta occ. eigenvalues -- -0.79405 -0.69263 -0.66664 -0.61870 -0.58887 Beta occ. eigenvalues -- -0.57666 -0.56579 -0.53665 -0.50869 -0.49828 Beta occ. eigenvalues -- -0.49772 -0.48680 -0.47734 -0.46976 -0.46429 Beta occ. eigenvalues -- -0.45246 -0.44316 -0.42434 -0.40397 -0.36044 Beta occ. eigenvalues -- -0.35011 Beta virt. eigenvalues -- -0.04401 0.02657 0.03466 0.03804 0.04069 Beta virt. eigenvalues -- 0.05193 0.05438 0.05730 0.06032 0.06610 Beta virt. eigenvalues -- 0.07386 0.08085 0.08220 0.08657 0.10021 Beta virt. eigenvalues -- 0.10857 0.11099 0.11547 0.11847 0.12215 Beta virt. eigenvalues -- 0.12795 0.13097 0.13317 0.13831 0.14345 Beta virt. eigenvalues -- 0.14434 0.14692 0.14912 0.15565 0.16157 Beta virt. eigenvalues -- 0.16785 0.16880 0.16915 0.17950 0.18548 Beta virt. eigenvalues -- 0.18939 0.19451 0.20050 0.20820 0.20943 Beta virt. eigenvalues -- 0.22439 0.22897 0.23266 0.23441 0.23686 Beta virt. eigenvalues -- 0.23857 0.24495 0.24640 0.25379 0.25820 Beta virt. eigenvalues -- 0.26573 0.27124 0.27293 0.27692 0.28341 Beta virt. eigenvalues -- 0.28814 0.29267 0.29388 0.30468 0.30603 Beta virt. eigenvalues -- 0.30796 0.31049 0.32254 0.32571 0.33139 Beta virt. eigenvalues -- 0.33399 0.33965 0.34480 0.35023 0.35333 Beta virt. eigenvalues -- 0.36150 0.36360 0.36667 0.36976 0.37245 Beta virt. eigenvalues -- 0.37644 0.37778 0.38095 0.38855 0.39351 Beta virt. eigenvalues -- 0.40065 0.40390 0.40597 0.40766 0.41290 Beta virt. eigenvalues -- 0.41539 0.42657 0.42933 0.43469 0.43560 Beta virt. eigenvalues -- 0.44300 0.44592 0.44880 0.45492 0.45869 Beta virt. eigenvalues -- 0.46091 0.46432 0.46928 0.48136 0.48243 Beta virt. eigenvalues -- 0.48511 0.49030 0.49557 0.49962 0.50838 Beta virt. eigenvalues -- 0.51316 0.51795 0.51884 0.52218 0.53231 Beta virt. eigenvalues -- 0.53417 0.54324 0.54836 0.55530 0.55819 Beta virt. eigenvalues -- 0.56096 0.56361 0.56959 0.57204 0.57986 Beta virt. eigenvalues -- 0.58212 0.58527 0.59106 0.60103 0.60985 Beta virt. eigenvalues -- 0.61521 0.61814 0.62087 0.62980 0.63502 Beta virt. eigenvalues -- 0.64416 0.65070 0.65590 0.66004 0.67014 Beta virt. eigenvalues -- 0.67298 0.67990 0.69110 0.69475 0.71036 Beta virt. eigenvalues -- 0.71513 0.72410 0.72703 0.73712 0.74380 Beta virt. eigenvalues -- 0.74867 0.75916 0.76486 0.77043 0.77703 Beta virt. eigenvalues -- 0.78087 0.78725 0.78880 0.79699 0.79940 Beta virt. eigenvalues -- 0.80616 0.81324 0.81634 0.82413 0.83512 Beta virt. eigenvalues -- 0.84041 0.84114 0.85822 0.86517 0.86707 Beta virt. eigenvalues -- 0.87739 0.88129 0.88549 0.88885 0.89189 Beta virt. eigenvalues -- 0.89784 0.90168 0.90674 0.91234 0.91741 Beta virt. eigenvalues -- 0.92444 0.92817 0.93513 0.94768 0.95039 Beta virt. eigenvalues -- 0.95348 0.96222 0.96834 0.97115 0.97592 Beta virt. eigenvalues -- 0.98144 0.98782 0.99074 0.99377 0.99968 Beta virt. eigenvalues -- 1.00838 1.01430 1.02296 1.02564 1.03353 Beta virt. eigenvalues -- 1.04455 1.05259 1.05508 1.06243 1.07085 Beta virt. eigenvalues -- 1.07673 1.08467 1.09258 1.09433 1.09875 Beta virt. eigenvalues -- 1.10334 1.11760 1.12211 1.12600 1.12863 Beta virt. eigenvalues -- 1.13982 1.14637 1.15194 1.16063 1.16382 Beta virt. eigenvalues -- 1.17161 1.17731 1.18580 1.19281 1.20068 Beta virt. eigenvalues -- 1.20340 1.21659 1.21707 1.22016 1.22302 Beta virt. eigenvalues -- 1.23141 1.24103 1.25200 1.26503 1.26961 Beta virt. eigenvalues -- 1.27637 1.27778 1.28280 1.28979 1.30347 Beta virt. eigenvalues -- 1.30817 1.31586 1.32869 1.34068 1.34509 Beta virt. eigenvalues -- 1.35258 1.36102 1.36623 1.37260 1.38058 Beta virt. eigenvalues -- 1.38397 1.39773 1.40179 1.41045 1.41154 Beta virt. eigenvalues -- 1.41961 1.43522 1.44381 1.44804 1.45339 Beta virt. eigenvalues -- 1.46273 1.46427 1.47004 1.48426 1.49603 Beta virt. eigenvalues -- 1.50238 1.51360 1.51753 1.52161 1.53257 Beta virt. eigenvalues -- 1.53428 1.54426 1.54901 1.55390 1.56846 Beta virt. eigenvalues -- 1.57028 1.57301 1.58092 1.58517 1.58727 Beta virt. eigenvalues -- 1.59264 1.59607 1.60562 1.61293 1.62157 Beta virt. eigenvalues -- 1.62543 1.63147 1.63993 1.64447 1.65374 Beta virt. eigenvalues -- 1.66073 1.66848 1.67543 1.67840 1.68834 Beta virt. eigenvalues -- 1.69039 1.69567 1.70383 1.70670 1.71448 Beta virt. eigenvalues -- 1.72320 1.72908 1.73923 1.75145 1.75722 Beta virt. eigenvalues -- 1.76096 1.76927 1.77424 1.78150 1.78645 Beta virt. eigenvalues -- 1.79608 1.80616 1.81478 1.82150 1.82400 Beta virt. eigenvalues -- 1.83736 1.84071 1.85467 1.85936 1.86678 Beta virt. eigenvalues -- 1.87583 1.89413 1.90168 1.90860 1.91441 Beta virt. eigenvalues -- 1.92188 1.92682 1.93940 1.95338 1.95719 Beta virt. eigenvalues -- 1.96404 1.96906 1.97954 1.99256 2.00873 Beta virt. eigenvalues -- 2.01385 2.02301 2.02951 2.03696 2.05020 Beta virt. eigenvalues -- 2.05206 2.07286 2.07656 2.08512 2.09782 Beta virt. eigenvalues -- 2.10478 2.10778 2.11363 2.12490 2.13059 Beta virt. eigenvalues -- 2.14514 2.15086 2.17051 2.18012 2.18873 Beta virt. eigenvalues -- 2.20096 2.20516 2.21592 2.22426 2.22805 Beta virt. eigenvalues -- 2.23694 2.25281 2.27211 2.28097 2.29546 Beta virt. eigenvalues -- 2.29923 2.31462 2.31883 2.33699 2.35186 Beta virt. eigenvalues -- 2.35845 2.36567 2.38323 2.39574 2.40833 Beta virt. eigenvalues -- 2.41800 2.43608 2.44546 2.46086 2.46752 Beta virt. eigenvalues -- 2.49210 2.51865 2.52499 2.53185 2.55326 Beta virt. eigenvalues -- 2.56658 2.58104 2.59408 2.61068 2.62375 Beta virt. eigenvalues -- 2.64433 2.66553 2.67181 2.70051 2.70903 Beta virt. eigenvalues -- 2.72535 2.74088 2.76493 2.78156 2.78703 Beta virt. eigenvalues -- 2.81911 2.84195 2.85650 2.87104 2.88960 Beta virt. eigenvalues -- 2.91494 2.93876 2.97180 2.98143 2.98580 Beta virt. eigenvalues -- 3.01621 3.02983 3.05218 3.06469 3.09260 Beta virt. eigenvalues -- 3.10524 3.11942 3.14051 3.16445 3.19669 Beta virt. eigenvalues -- 3.21774 3.23817 3.25200 3.27427 3.29573 Beta virt. eigenvalues -- 3.30289 3.31616 3.32538 3.33188 3.35306 Beta virt. eigenvalues -- 3.37103 3.38097 3.39299 3.40060 3.41065 Beta virt. eigenvalues -- 3.43092 3.44292 3.45395 3.45456 3.47042 Beta virt. eigenvalues -- 3.47727 3.48913 3.50217 3.50671 3.51879 Beta virt. eigenvalues -- 3.52162 3.54914 3.55243 3.57039 3.57537 Beta virt. eigenvalues -- 3.58088 3.59554 3.60170 3.60967 3.62170 Beta virt. eigenvalues -- 3.63112 3.64078 3.65462 3.66574 3.67312 Beta virt. eigenvalues -- 3.67784 3.69223 3.70285 3.71357 3.72605 Beta virt. eigenvalues -- 3.73704 3.74060 3.74677 3.76863 3.77449 Beta virt. eigenvalues -- 3.78386 3.80075 3.81428 3.82345 3.83593 Beta virt. eigenvalues -- 3.85042 3.86762 3.87798 3.89221 3.89501 Beta virt. eigenvalues -- 3.91200 3.92368 3.93320 3.93932 3.94502 Beta virt. eigenvalues -- 3.96497 3.96699 3.97753 3.99850 4.00043 Beta virt. eigenvalues -- 4.01234 4.02835 4.04689 4.05306 4.06144 Beta virt. eigenvalues -- 4.06816 4.07623 4.09319 4.10002 4.11211 Beta virt. eigenvalues -- 4.12015 4.12171 4.13631 4.15047 4.15815 Beta virt. eigenvalues -- 4.17323 4.18127 4.19103 4.22074 4.23462 Beta virt. eigenvalues -- 4.24456 4.24829 4.27191 4.28140 4.30839 Beta virt. eigenvalues -- 4.32542 4.35326 4.36864 4.38099 4.39564 Beta virt. eigenvalues -- 4.40829 4.42121 4.42926 4.44511 4.45440 Beta virt. eigenvalues -- 4.46601 4.47992 4.48973 4.52027 4.52362 Beta virt. eigenvalues -- 4.53483 4.54171 4.55701 4.56527 4.58543 Beta virt. eigenvalues -- 4.60067 4.60372 4.61195 4.62415 4.63560 Beta virt. eigenvalues -- 4.66563 4.68447 4.69345 4.69877 4.70905 Beta virt. eigenvalues -- 4.73036 4.73486 4.75683 4.77803 4.78661 Beta virt. eigenvalues -- 4.79809 4.80886 4.82578 4.86044 4.86466 Beta virt. eigenvalues -- 4.86706 4.88277 4.90938 4.90964 4.91938 Beta virt. eigenvalues -- 4.92217 4.95790 4.96792 4.99357 4.99645 Beta virt. eigenvalues -- 5.01831 5.03041 5.04866 5.06189 5.07246 Beta virt. eigenvalues -- 5.08436 5.09316 5.10809 5.12592 5.14037 Beta virt. eigenvalues -- 5.14689 5.16996 5.18251 5.18934 5.19987 Beta virt. eigenvalues -- 5.20899 5.22140 5.23629 5.25337 5.26856 Beta virt. eigenvalues -- 5.28724 5.29377 5.30375 5.33218 5.33769 Beta virt. eigenvalues -- 5.35100 5.36550 5.38286 5.40646 5.41748 Beta virt. eigenvalues -- 5.43847 5.46905 5.47387 5.48640 5.49593 Beta virt. eigenvalues -- 5.52063 5.55107 5.57490 5.59494 5.61707 Beta virt. eigenvalues -- 5.64241 5.65662 5.67799 5.71699 5.78588 Beta virt. eigenvalues -- 5.79166 5.80103 5.83721 5.84750 5.86588 Beta virt. eigenvalues -- 5.88825 5.90429 5.91924 5.93514 5.95445 Beta virt. eigenvalues -- 5.96995 5.98836 6.00788 6.02709 6.06023 Beta virt. eigenvalues -- 6.08277 6.09759 6.12907 6.29326 6.32651 Beta virt. eigenvalues -- 6.35162 6.40666 6.43306 6.46463 6.51559 Beta virt. eigenvalues -- 6.54158 6.55107 6.56121 6.57949 6.58526 Beta virt. eigenvalues -- 6.60094 6.65743 6.67023 6.68055 6.70075 Beta virt. eigenvalues -- 6.72119 6.74274 6.76225 6.79701 6.83059 Beta virt. eigenvalues -- 6.90174 6.95489 6.96000 7.02953 7.05174 Beta virt. eigenvalues -- 7.07214 7.08375 7.18834 7.20972 7.23623 Beta virt. eigenvalues -- 7.23762 7.27024 7.33329 7.36381 7.44269 Beta virt. eigenvalues -- 7.49108 7.53038 7.69757 7.82963 7.92951 Beta virt. eigenvalues -- 7.99665 8.26537 8.42834 13.87088 15.52480 Beta virt. eigenvalues -- 16.27313 17.34785 17.53172 17.84106 18.09196 Beta virt. eigenvalues -- 18.30259 19.42734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379847 0.417750 -0.004361 0.002667 -0.041034 -0.002089 2 C 0.417750 7.132074 0.508728 0.412245 -0.770480 -0.113945 3 H -0.004361 0.508728 0.397042 -0.001063 -0.106096 -0.044605 4 H 0.002667 0.412245 -0.001063 0.350931 -0.070734 0.015342 5 C -0.041034 -0.770480 -0.106096 -0.070734 6.942046 -0.691616 6 C -0.002089 -0.113945 -0.044605 0.015342 -0.691616 6.884437 7 H -0.002941 -0.081430 -0.032333 0.004186 -0.107009 0.397267 8 H 0.001325 -0.004985 0.009475 -0.007907 0.117222 0.129857 9 C 0.000999 -0.019478 -0.002223 0.005573 -0.035486 0.057134 10 H -0.000408 0.001004 -0.000513 -0.000094 0.015209 -0.029879 11 C 0.000092 -0.003702 -0.000022 -0.000083 -0.083302 0.065559 12 H 0.000060 0.000294 0.000467 -0.000264 -0.001108 0.007498 13 H -0.000003 0.000673 0.000082 0.000093 -0.011902 -0.004454 14 H -0.000029 -0.000657 -0.000396 0.000222 -0.002429 0.000525 15 C -0.024640 -0.047022 0.000292 0.003106 -0.481318 0.020934 16 H -0.011848 -0.054980 -0.005694 -0.000921 -0.078743 0.051776 17 H -0.002396 -0.023915 -0.002136 -0.000151 0.070033 -0.013807 18 H 0.002788 0.044974 0.004212 0.001212 -0.120788 -0.054084 19 O 0.013254 0.019044 0.026714 -0.001497 -0.511750 0.242580 20 O -0.002505 0.009332 -0.002959 -0.000627 -0.104967 0.038247 21 O -0.000355 -0.008166 -0.000231 -0.001494 0.037066 0.194653 22 H -0.000308 -0.001868 -0.000115 0.000362 0.028419 -0.094193 7 8 9 10 11 12 1 H -0.002941 0.001325 0.000999 -0.000408 0.000092 0.000060 2 C -0.081430 -0.004985 -0.019478 0.001004 -0.003702 0.000294 3 H -0.032333 0.009475 -0.002223 -0.000513 -0.000022 0.000467 4 H 0.004186 -0.007907 0.005573 -0.000094 -0.000083 -0.000264 5 C -0.107009 0.117222 -0.035486 0.015209 -0.083302 -0.001108 6 C 0.397267 0.129857 0.057134 -0.029879 0.065559 0.007498 7 H 0.577067 -0.100366 -0.016690 -0.017158 0.037085 -0.007347 8 H -0.100366 0.624090 0.012430 0.046182 -0.092674 -0.004438 9 C -0.016690 0.012430 5.454696 0.408663 -0.321458 -0.015028 10 H -0.017158 0.046182 0.408663 0.515479 -0.185118 -0.009367 11 C 0.037085 -0.092674 -0.321458 -0.185118 6.589164 0.402431 12 H -0.007347 -0.004438 -0.015028 -0.009367 0.402431 0.359969 13 H 0.000693 -0.009921 -0.046813 -0.026223 0.448842 -0.003371 14 H 0.012242 -0.030146 -0.039969 -0.011363 0.419458 -0.002451 15 C 0.045872 -0.038967 -0.055200 -0.009422 0.013192 -0.000695 16 H 0.002247 -0.000032 -0.009784 -0.000500 -0.000023 0.000034 17 H 0.004069 -0.012392 0.002286 -0.000904 0.001460 -0.000178 18 H -0.001669 0.002382 -0.009309 0.000925 0.001009 0.000171 19 O 0.008856 -0.009902 0.013682 -0.000849 0.007291 -0.000723 20 O 0.000415 -0.008697 0.008381 -0.020649 0.001458 0.000963 21 O 0.003926 -0.021493 -0.242116 -0.100769 0.009161 -0.001964 22 H -0.003935 0.011095 0.077533 -0.003301 0.000153 -0.000534 13 14 15 16 17 18 1 H -0.000003 -0.000029 -0.024640 -0.011848 -0.002396 0.002788 2 C 0.000673 -0.000657 -0.047022 -0.054980 -0.023915 0.044974 3 H 0.000082 -0.000396 0.000292 -0.005694 -0.002136 0.004212 4 H 0.000093 0.000222 0.003106 -0.000921 -0.000151 0.001212 5 C -0.011902 -0.002429 -0.481318 -0.078743 0.070033 -0.120788 6 C -0.004454 0.000525 0.020934 0.051776 -0.013807 -0.054084 7 H 0.000693 0.012242 0.045872 0.002247 0.004069 -0.001669 8 H -0.009921 -0.030146 -0.038967 -0.000032 -0.012392 0.002382 9 C -0.046813 -0.039969 -0.055200 -0.009784 0.002286 -0.009309 10 H -0.026223 -0.011363 -0.009422 -0.000500 -0.000904 0.000925 11 C 0.448842 0.419458 0.013192 -0.000023 0.001460 0.001009 12 H -0.003371 -0.002451 -0.000695 0.000034 -0.000178 0.000171 13 H 0.386282 -0.006761 0.002011 -0.000013 0.000231 0.000134 14 H -0.006761 0.378276 0.003190 -0.000054 0.000387 -0.000016 15 C 0.002011 0.003190 6.469938 0.440872 0.380621 0.422359 16 H -0.000013 -0.000054 0.440872 0.430240 0.017825 -0.044469 17 H 0.000231 0.000387 0.380621 0.017825 0.361511 -0.019692 18 H 0.000134 -0.000016 0.422359 -0.044469 -0.019692 0.422522 19 O 0.001993 0.000216 0.077318 -0.005615 -0.008967 0.015626 20 O 0.000715 -0.000669 0.011565 0.011576 -0.004070 0.007869 21 O 0.009729 0.022236 -0.010602 0.009640 0.000942 -0.014131 22 H -0.003367 -0.002771 -0.001475 -0.005805 0.000099 0.003966 19 20 21 22 1 H 0.013254 -0.002505 -0.000355 -0.000308 2 C 0.019044 0.009332 -0.008166 -0.001868 3 H 0.026714 -0.002959 -0.000231 -0.000115 4 H -0.001497 -0.000627 -0.001494 0.000362 5 C -0.511750 -0.104967 0.037066 0.028419 6 C 0.242580 0.038247 0.194653 -0.094193 7 H 0.008856 0.000415 0.003926 -0.003935 8 H -0.009902 -0.008697 -0.021493 0.011095 9 C 0.013682 0.008381 -0.242116 0.077533 10 H -0.000849 -0.020649 -0.100769 -0.003301 11 C 0.007291 0.001458 0.009161 0.000153 12 H -0.000723 0.000963 -0.001964 -0.000534 13 H 0.001993 0.000715 0.009729 -0.003367 14 H 0.000216 -0.000669 0.022236 -0.002771 15 C 0.077318 0.011565 -0.010602 -0.001475 16 H -0.005615 0.011576 0.009640 -0.005805 17 H -0.008967 -0.004070 0.000942 0.000099 18 H 0.015626 0.007869 -0.014131 0.003966 19 O 8.735813 -0.268538 -0.003180 -0.001999 20 O -0.268538 8.788145 -0.014232 -0.035263 21 O -0.003180 -0.014232 8.848319 0.088825 22 H -0.001999 -0.035263 0.088825 0.698216 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.013151 0.002426 -0.005523 -0.001495 -0.014527 -0.003511 2 C 0.002426 0.004121 -0.004508 -0.002003 0.002081 -0.008889 3 H -0.005523 -0.004508 0.000910 0.002616 0.004428 0.005193 4 H -0.001495 -0.002003 0.002616 0.000337 0.002037 -0.002546 5 C -0.014527 0.002081 0.004428 0.002037 -0.063323 0.060640 6 C -0.003511 -0.008889 0.005193 -0.002546 0.060640 -0.048023 7 H 0.000555 0.000039 -0.000851 -0.000256 -0.002175 0.005276 8 H 0.000361 0.003484 -0.000334 0.000192 -0.014146 0.012594 9 C -0.000255 -0.000841 0.000490 -0.000455 0.017913 -0.019943 10 H -0.000192 0.000642 0.000235 0.000124 -0.006125 0.005160 11 C -0.000037 -0.000993 -0.000169 0.000231 -0.003899 0.001322 12 H 0.000013 -0.000162 -0.000022 0.000002 0.000958 -0.000787 13 H 0.000003 -0.000190 0.000000 -0.000013 0.001811 -0.001226 14 H -0.000029 -0.000007 0.000022 0.000026 -0.000711 0.000404 15 C 0.005241 0.003654 -0.002255 0.000789 -0.015080 0.018036 16 H -0.000489 -0.000898 -0.000038 0.000054 0.005632 -0.000423 17 H -0.002024 0.000196 0.000449 -0.000132 0.006582 -0.001882 18 H 0.001038 0.000958 -0.000293 0.000203 -0.010568 0.004875 19 O 0.009653 0.009977 -0.000797 0.000328 -0.030087 -0.016005 20 O -0.001295 -0.002160 -0.000129 0.000045 0.052314 -0.009323 21 O -0.000040 0.000232 0.000037 0.000025 -0.000830 0.001409 22 H 0.000074 0.000262 0.000067 -0.000100 0.000831 0.000761 7 8 9 10 11 12 1 H 0.000555 0.000361 -0.000255 -0.000192 -0.000037 0.000013 2 C 0.000039 0.003484 -0.000841 0.000642 -0.000993 -0.000162 3 H -0.000851 -0.000334 0.000490 0.000235 -0.000169 -0.000022 4 H -0.000256 0.000192 -0.000455 0.000124 0.000231 0.000002 5 C -0.002175 -0.014146 0.017913 -0.006125 -0.003899 0.000958 6 C 0.005276 0.012594 -0.019943 0.005160 0.001322 -0.000787 7 H 0.000703 -0.003139 0.000779 0.000303 0.000148 -0.000217 8 H -0.003139 0.004836 0.006288 0.000587 -0.006417 0.000367 9 C 0.000779 0.006288 0.013301 -0.005333 -0.004009 -0.000532 10 H 0.000303 0.000587 -0.005333 0.025352 -0.015500 -0.000704 11 C 0.000148 -0.006417 -0.004009 -0.015500 0.021867 0.001165 12 H -0.000217 0.000367 -0.000532 -0.000704 0.001165 -0.000180 13 H -0.000261 0.000348 -0.005233 -0.001933 0.008416 -0.000393 14 H 0.000045 -0.000586 0.001239 -0.000512 -0.000583 0.000287 15 C -0.000523 -0.002051 -0.002549 -0.005402 0.000342 0.000100 16 H 0.000046 -0.000366 0.000623 -0.000209 0.000190 0.000015 17 H 0.000113 -0.000078 0.000305 0.000357 0.000102 0.000003 18 H -0.000170 -0.000264 -0.000844 -0.001076 -0.000094 0.000005 19 O -0.001012 0.000161 -0.001419 0.012868 0.000502 -0.000152 20 O -0.000124 0.001181 0.004894 -0.016680 0.002581 0.000180 21 O -0.000266 -0.000318 0.000123 0.001615 -0.001397 0.000044 22 H -0.000078 0.000415 -0.000542 0.000855 -0.000857 -0.000027 13 14 15 16 17 18 1 H 0.000003 -0.000029 0.005241 -0.000489 -0.002024 0.001038 2 C -0.000190 -0.000007 0.003654 -0.000898 0.000196 0.000958 3 H 0.000000 0.000022 -0.002255 -0.000038 0.000449 -0.000293 4 H -0.000013 0.000026 0.000789 0.000054 -0.000132 0.000203 5 C 0.001811 -0.000711 -0.015080 0.005632 0.006582 -0.010568 6 C -0.001226 0.000404 0.018036 -0.000423 -0.001882 0.004875 7 H -0.000261 0.000045 -0.000523 0.000046 0.000113 -0.000170 8 H 0.000348 -0.000586 -0.002051 -0.000366 -0.000078 -0.000264 9 C -0.005233 0.001239 -0.002549 0.000623 0.000305 -0.000844 10 H -0.001933 -0.000512 -0.005402 -0.000209 0.000357 -0.001076 11 C 0.008416 -0.000583 0.000342 0.000190 0.000102 -0.000094 12 H -0.000393 0.000287 0.000100 0.000015 0.000003 0.000005 13 H -0.002421 0.000992 0.000402 0.000022 -0.000029 0.000155 14 H 0.000992 -0.000529 -0.000124 0.000012 0.000057 -0.000064 15 C 0.000402 -0.000124 0.016631 -0.003861 -0.005205 0.006686 16 H 0.000022 0.000012 -0.003861 0.001372 0.001528 -0.001737 17 H -0.000029 0.000057 -0.005205 0.001528 0.002078 -0.002787 18 H 0.000155 -0.000064 0.006686 -0.001737 -0.002787 0.004241 19 O -0.000527 0.000129 0.003204 -0.005668 -0.002676 0.004182 20 O 0.000277 0.000048 -0.018447 0.002340 0.002644 -0.007549 21 O 0.000091 -0.000076 -0.001775 0.000027 0.000191 -0.000677 22 H -0.000189 -0.000047 0.000266 -0.000025 0.000061 0.000068 19 20 21 22 1 H 0.009653 -0.001295 -0.000040 0.000074 2 C 0.009977 -0.002160 0.000232 0.000262 3 H -0.000797 -0.000129 0.000037 0.000067 4 H 0.000328 0.000045 0.000025 -0.000100 5 C -0.030087 0.052314 -0.000830 0.000831 6 C -0.016005 -0.009323 0.001409 0.000761 7 H -0.001012 -0.000124 -0.000266 -0.000078 8 H 0.000161 0.001181 -0.000318 0.000415 9 C -0.001419 0.004894 0.000123 -0.000542 10 H 0.012868 -0.016680 0.001615 0.000855 11 C 0.000502 0.002581 -0.001397 -0.000857 12 H -0.000152 0.000180 0.000044 -0.000027 13 H -0.000527 0.000277 0.000091 -0.000189 14 H 0.000129 0.000048 -0.000076 -0.000047 15 C 0.003204 -0.018447 -0.001775 0.000266 16 H -0.005668 0.002340 0.000027 -0.000025 17 H -0.002676 0.002644 0.000191 0.000061 18 H 0.004182 -0.007549 -0.000677 0.000068 19 O 0.501402 -0.170654 0.001205 -0.001162 20 O -0.170654 0.849003 -0.002485 -0.001040 21 O 0.001205 -0.002485 0.002586 0.000709 22 H -0.001162 -0.001040 0.000709 -0.002544 Mulliken charges and spin densities: 1 2 1 H 0.274135 0.003097 2 C -1.415489 0.007421 3 H 0.255737 -0.000474 4 H 0.288896 0.000006 5 C 2.008766 -0.006245 6 C -1.057139 0.003113 7 H 0.276952 -0.001066 8 H 0.387862 0.003115 9 C 0.772175 0.004001 10 H 0.429053 -0.005569 11 C -1.309972 0.002911 12 H 0.275579 -0.000036 13 H 0.261351 0.000103 14 H 0.260958 -0.000007 15 C -1.221931 -0.001919 16 H 0.254271 -0.001853 17 H 0.249145 -0.000146 18 H 0.334006 -0.003711 19 O -0.349368 0.313451 20 O -0.415492 0.685620 21 O -0.805763 0.000430 22 H 0.246266 -0.002244 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.596721 0.010051 5 C 2.008766 -0.006245 6 C -0.392325 0.005162 9 C 1.201228 -0.001568 11 C -0.512083 0.002971 15 C -0.384509 -0.007628 19 O -0.349368 0.313451 20 O -0.415492 0.685620 21 O -0.559496 -0.001815 Electronic spatial extent (au): = 1344.7223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3099 Y= -2.7172 Z= 0.2681 Tot= 3.0283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7663 YY= -56.8508 ZZ= -57.5254 XY= -0.2250 XZ= 4.7634 YZ= 1.1420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2812 YY= 0.1967 ZZ= -0.4779 XY= -0.2250 XZ= 4.7634 YZ= 1.1420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.0046 YYY= 9.7859 ZZZ= -3.1182 XYY= 0.6164 XXY= -2.7643 XXZ= -4.5929 XZZ= 1.8888 YZZ= -0.7200 YYZ= 2.7561 XYZ= 5.0525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.0547 YYYY= -434.8711 ZZZZ= -272.4219 XXXY= 9.8283 XXXZ= 4.6274 YYYX= -8.2824 YYYZ= 4.5719 ZZZX= -5.0030 ZZZY= -3.8831 XXYY= -254.3437 XXZZ= -226.8591 YYZZ= -115.4829 XXYZ= -5.5710 YYXZ= 2.5056 ZZXY= 0.3775 N-N= 5.102844903992D+02 E-N=-2.100424890592D+03 KE= 4.590015052809D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.12330 -0.04400 -0.04113 2 C(13) -0.00012 -0.13017 -0.04645 -0.04342 3 H(1) -0.00014 -0.62554 -0.22321 -0.20866 4 H(1) -0.00028 -1.25156 -0.44659 -0.41747 5 C(13) -0.00896 -10.07699 -3.59572 -3.36132 6 C(13) 0.00940 10.57204 3.77237 3.52645 7 H(1) -0.00023 -1.02442 -0.36554 -0.34171 8 H(1) 0.00092 4.11047 1.46672 1.37110 9 C(13) -0.00099 -1.11125 -0.39652 -0.37067 10 H(1) 0.00024 1.07896 0.38500 0.35990 11 C(13) 0.00069 0.77180 0.27540 0.25745 12 H(1) 0.00001 0.05806 0.02072 0.01937 13 H(1) 0.00004 0.16784 0.05989 0.05598 14 H(1) -0.00002 -0.07284 -0.02599 -0.02430 15 C(13) 0.00118 1.33039 0.47472 0.44377 16 H(1) -0.00015 -0.65170 -0.23254 -0.21739 17 H(1) -0.00045 -2.00326 -0.71481 -0.66822 18 H(1) -0.00011 -0.46934 -0.16747 -0.15656 19 O(17) 0.04192 -25.40876 -9.06648 -8.47545 20 O(17) 0.04076 -24.70670 -8.81596 -8.24127 21 O(17) -0.00105 0.63847 0.22782 0.21297 22 H(1) -0.00007 -0.31343 -0.11184 -0.10455 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001667 0.002160 -0.003826 2 Atom -0.004262 0.009081 -0.004819 3 Atom -0.003047 0.007581 -0.004534 4 Atom -0.001907 0.003470 -0.001562 5 Atom -0.004107 0.004687 -0.000580 6 Atom 0.009689 0.002706 -0.012395 7 Atom -0.002127 0.005914 -0.003787 8 Atom -0.001871 0.001713 0.000158 9 Atom 0.004788 -0.000066 -0.004721 10 Atom 0.010218 -0.002478 -0.007740 11 Atom 0.002863 -0.000787 -0.002076 12 Atom 0.001067 0.000248 -0.001314 13 Atom 0.002087 -0.000784 -0.001303 14 Atom 0.001031 -0.000190 -0.000840 15 Atom -0.011794 -0.004719 0.016513 16 Atom -0.001728 -0.004850 0.006578 17 Atom -0.003201 -0.000101 0.003302 18 Atom -0.006053 -0.004988 0.011041 19 Atom 0.947859 -0.613845 -0.334014 20 Atom 1.650314 -1.088025 -0.562289 21 Atom 0.006636 -0.008840 0.002204 22 Atom 0.008704 -0.011157 0.002453 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006273 0.002089 -0.002181 2 Atom -0.004457 0.001253 -0.002054 3 Atom -0.004173 -0.000455 0.001822 4 Atom -0.001716 0.000695 -0.002105 5 Atom 0.000898 -0.000025 -0.009655 6 Atom 0.017277 -0.006643 -0.005914 7 Atom 0.004977 0.000051 0.000778 8 Atom 0.002501 -0.001426 -0.003791 9 Atom 0.007051 -0.003461 -0.002477 10 Atom 0.008319 0.003253 0.001802 11 Atom 0.002381 -0.000687 -0.000294 12 Atom 0.001898 0.000167 0.000158 13 Atom 0.001121 -0.000251 -0.000124 14 Atom 0.001422 -0.000908 -0.000632 15 Atom -0.000935 0.003675 -0.001256 16 Atom -0.002070 0.007220 -0.003215 17 Atom -0.000534 0.000859 -0.003875 18 Atom -0.000200 -0.001918 -0.004197 19 Atom 0.687606 0.950603 0.304372 20 Atom 1.129174 1.667208 0.591658 21 Atom 0.003489 -0.014735 -0.003883 22 Atom 0.000808 -0.017056 -0.000337 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.424 -0.865 -0.808 -0.1357 0.1895 0.9725 1 H(1) Bbb -0.0044 -2.329 -0.831 -0.777 0.7259 0.6870 -0.0326 Bcc 0.0089 4.753 1.696 1.585 -0.6743 0.7015 -0.2308 Baa -0.0060 -0.809 -0.289 -0.270 0.8098 0.1622 -0.5639 2 C(13) Bbb -0.0048 -0.638 -0.228 -0.213 0.5088 0.2845 0.8125 Bcc 0.0108 1.447 0.516 0.483 -0.2922 0.9448 -0.1479 Baa -0.0049 -2.593 -0.925 -0.865 -0.3419 -0.2475 0.9066 3 H(1) Bbb -0.0044 -2.357 -0.841 -0.786 0.8827 0.2462 0.4002 Bcc 0.0093 4.950 1.766 1.651 -0.3223 0.9371 0.1343 Baa -0.0025 -1.310 -0.467 -0.437 0.8585 0.0680 -0.5082 4 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 0.4373 0.4206 0.7949 Bcc 0.0047 2.534 0.904 0.845 -0.2678 0.9047 -0.3313 Baa -0.0080 -1.077 -0.384 -0.359 -0.1338 0.6054 0.7846 5 C(13) Bbb -0.0041 -0.546 -0.195 -0.182 0.9900 0.0457 0.1336 Bcc 0.0121 1.623 0.579 0.541 0.0450 0.7946 -0.6054 Baa -0.0145 -1.946 -0.694 -0.649 0.0997 0.2324 0.9675 6 C(13) Bbb -0.0114 -1.528 -0.545 -0.510 -0.6510 0.7506 -0.1132 Bcc 0.0259 3.474 1.240 1.159 0.7525 0.6185 -0.2262 Baa -0.0046 -2.460 -0.878 -0.821 0.8379 -0.4218 0.3465 7 H(1) Bbb -0.0037 -1.987 -0.709 -0.663 -0.3375 0.0987 0.9361 Bcc 0.0083 4.447 1.587 1.483 0.4290 0.9013 0.0597 Baa -0.0034 -1.800 -0.642 -0.600 0.6601 -0.6298 -0.4095 8 H(1) Bbb -0.0025 -1.323 -0.472 -0.441 0.6668 0.2401 0.7055 Bcc 0.0059 3.123 1.114 1.042 0.3460 0.7387 -0.5784 Baa -0.0059 -0.789 -0.281 -0.263 0.2085 0.1585 0.9651 9 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 -0.5825 0.8128 -0.0076 Bcc 0.0110 1.472 0.525 0.491 0.7856 0.5606 -0.2618 Baa -0.0084 -4.463 -1.593 -1.489 -0.1015 -0.1573 0.9823 10 H(1) Bbb -0.0066 -3.510 -1.252 -1.171 -0.4565 0.8847 0.0945 Bcc 0.0149 7.973 2.845 2.659 0.8839 0.4388 0.1616 Baa -0.0022 -0.292 -0.104 -0.097 0.1884 -0.1171 0.9751 11 C(13) Bbb -0.0020 -0.262 -0.094 -0.087 -0.4138 0.8910 0.1870 Bcc 0.0041 0.554 0.198 0.185 0.8907 0.4387 -0.1194 Baa -0.0013 -0.712 -0.254 -0.237 0.1676 -0.2949 0.9407 12 H(1) Bbb -0.0013 -0.682 -0.243 -0.228 -0.6073 0.7208 0.3341 Bcc 0.0026 1.394 0.497 0.465 0.7766 0.6273 0.0583 Baa -0.0013 -0.710 -0.253 -0.237 -0.0027 0.2260 0.9741 13 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 -0.3334 0.9182 -0.2139 Bcc 0.0025 1.330 0.475 0.444 0.9428 0.3253 -0.0729 Baa -0.0012 -0.656 -0.234 -0.219 0.1273 0.3821 0.9153 14 H(1) Bbb -0.0011 -0.598 -0.213 -0.199 -0.6030 0.7625 -0.2345 Bcc 0.0024 1.254 0.448 0.418 0.7875 0.5221 -0.3274 Baa -0.0123 -1.656 -0.591 -0.552 0.9874 0.1012 -0.1214 15 C(13) Bbb -0.0047 -0.634 -0.226 -0.212 -0.0926 0.9929 0.0747 Bcc 0.0171 2.290 0.817 0.764 0.1280 -0.0625 0.9898 Baa -0.0060 -3.210 -1.145 -1.071 0.7920 0.5190 -0.3216 16 H(1) Bbb -0.0056 -3.000 -1.071 -1.001 -0.3645 0.8245 0.4329 Bcc 0.0116 6.210 2.216 2.072 0.4898 -0.2257 0.8421 Baa -0.0033 -1.768 -0.631 -0.590 0.9934 0.0321 -0.1102 17 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 0.0331 0.8390 0.5431 Bcc 0.0059 3.171 1.132 1.058 0.1099 -0.5432 0.8324 Baa -0.0068 -3.620 -1.292 -1.208 0.7583 0.6117 0.2256 18 H(1) Bbb -0.0055 -2.918 -1.041 -0.973 -0.6444 0.7556 0.1172 Bcc 0.0123 6.538 2.333 2.181 -0.0988 -0.2343 0.9671 Baa -0.9007 65.175 23.256 21.740 -0.5076 0.7283 0.4603 19 O(17) Bbb -0.7962 57.616 20.559 19.219 -0.1788 -0.6117 0.7706 Bcc 1.6970 -122.791 -43.815 -40.959 0.8428 0.3088 0.4408 Baa -1.4945 108.139 38.587 36.071 -0.3959 0.9089 0.1312 20 O(17) Bbb -1.4531 105.143 37.518 35.072 -0.3696 -0.2885 0.8833 Bcc 2.9475 -213.282 -76.104 -71.143 0.8406 0.3012 0.4501 Baa -0.0109 0.787 0.281 0.262 0.4960 0.5024 0.7082 21 O(17) Bbb -0.0094 0.678 0.242 0.226 -0.4483 0.8467 -0.2866 Bcc 0.0202 -1.465 -0.523 -0.489 0.7436 0.1754 -0.6452 Baa -0.0119 -6.328 -2.258 -2.111 0.6053 -0.3541 0.7129 22 H(1) Bbb -0.0111 -5.912 -2.109 -1.972 0.2091 0.9349 0.2868 Bcc 0.0229 12.239 4.367 4.083 0.7681 0.0245 -0.6399 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003783368 -0.000873531 -0.000134296 2 6 -0.000860399 0.000258911 0.000560741 3 1 -0.000156795 0.001415800 0.003613848 4 1 -0.000146332 0.003322519 -0.001880801 5 6 0.000139111 0.004149093 -0.003748374 6 6 0.000325388 0.000435548 0.000395861 7 1 0.000046905 0.002601889 0.002594861 8 1 0.000588681 0.001991764 -0.002788212 9 6 0.000292044 0.003144900 0.003995262 10 1 -0.000049978 -0.001655422 0.002994272 11 6 0.000808783 0.000249463 -0.000153199 12 1 0.000499267 0.002974527 0.002633084 13 1 0.003332758 -0.002170354 0.000681840 14 1 0.001118269 0.001625095 -0.003310378 15 6 -0.000430339 -0.001007700 -0.001020954 16 1 -0.003342124 -0.001838554 -0.000487378 17 1 -0.000253275 0.002310527 -0.003027831 18 1 0.001832226 -0.002203031 -0.001592623 19 8 -0.009493316 0.012362700 0.009338299 20 8 0.008655576 -0.019567686 -0.003062250 21 8 0.008267019 0.001026983 -0.007577672 22 1 -0.007390101 -0.008553438 0.001975901 ------------------------------------------------------------------- Cartesian Forces: Max 0.019567686 RMS 0.004415851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021577400 RMS 0.003352389 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00315 0.00368 0.00385 Eigenvalues --- 0.00413 0.01299 0.02860 0.03846 0.04482 Eigenvalues --- 0.04623 0.04783 0.05387 0.05525 0.05568 Eigenvalues --- 0.05654 0.05702 0.05723 0.05846 0.07110 Eigenvalues --- 0.07302 0.09365 0.12925 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16192 0.16357 Eigenvalues --- 0.16591 0.19968 0.22064 0.25000 0.27853 Eigenvalues --- 0.28199 0.29413 0.29538 0.29732 0.31952 Eigenvalues --- 0.33723 0.33824 0.33886 0.34056 0.34100 Eigenvalues --- 0.34156 0.34201 0.34213 0.34215 0.34230 Eigenvalues --- 0.34291 0.34857 0.41030 0.52803 0.61993 RFO step: Lambda=-3.17201061D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04180232 RMS(Int)= 0.00035349 Iteration 2 RMS(Cart)= 0.00063403 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06944 -0.00383 0.00000 -0.01109 -0.01109 2.05834 R2 2.06972 -0.00382 0.00000 -0.01107 -0.01107 2.05865 R3 2.06992 -0.00376 0.00000 -0.01090 -0.01090 2.05902 R4 2.89149 -0.00675 0.00000 -0.02272 -0.02272 2.86877 R5 2.92461 -0.00796 0.00000 -0.02827 -0.02827 2.89635 R6 2.88895 -0.00702 0.00000 -0.02352 -0.02352 2.86543 R7 2.84232 -0.00955 0.00000 -0.02959 -0.02959 2.81273 R8 2.07523 -0.00367 0.00000 -0.01073 -0.01073 2.06450 R9 2.07629 -0.00347 0.00000 -0.01015 -0.01015 2.06613 R10 2.91706 -0.00758 0.00000 -0.02658 -0.02658 2.89047 R11 2.07800 -0.00340 0.00000 -0.00999 -0.00999 2.06801 R12 2.88501 -0.00632 0.00000 -0.02103 -0.02103 2.86397 R13 2.70178 -0.00935 0.00000 -0.02262 -0.02262 2.67916 R14 2.07162 -0.00397 0.00000 -0.01154 -0.01154 2.06008 R15 2.06841 -0.00402 0.00000 -0.01160 -0.01160 2.05681 R16 2.07236 -0.00381 0.00000 -0.01108 -0.01108 2.06128 R17 2.06969 -0.00380 0.00000 -0.01101 -0.01101 2.05868 R18 2.07068 -0.00376 0.00000 -0.01090 -0.01090 2.05977 R19 2.05907 -0.00319 0.00000 -0.00907 -0.00907 2.05000 R20 2.49397 -0.02158 0.00000 -0.03463 -0.03463 2.45934 R21 1.83838 -0.01143 0.00000 -0.02151 -0.02151 1.81687 A1 1.89561 0.00075 0.00000 0.00526 0.00525 1.90086 A2 1.89234 0.00064 0.00000 0.00367 0.00366 1.89601 A3 1.93846 -0.00059 0.00000 -0.00341 -0.00342 1.93504 A4 1.88851 0.00064 0.00000 0.00350 0.00349 1.89200 A5 1.93538 -0.00067 0.00000 -0.00400 -0.00401 1.93138 A6 1.91232 -0.00069 0.00000 -0.00460 -0.00461 1.90771 A7 1.92931 -0.00011 0.00000 -0.00140 -0.00141 1.92790 A8 1.93733 0.00042 0.00000 0.00224 0.00223 1.93956 A9 1.77122 0.00019 0.00000 0.00567 0.00567 1.77689 A10 1.99575 -0.00059 0.00000 -0.00672 -0.00672 1.98903 A11 1.90757 0.00020 0.00000 0.00117 0.00117 1.90874 A12 1.90914 -0.00001 0.00000 0.00055 0.00054 1.90968 A13 1.88724 0.00076 0.00000 0.00342 0.00343 1.89067 A14 1.85855 0.00102 0.00000 0.00261 0.00256 1.86111 A15 2.08378 -0.00308 0.00000 -0.01537 -0.01538 2.06839 A16 1.86373 -0.00029 0.00000 0.00483 0.00481 1.86853 A17 1.86591 0.00114 0.00000 0.00631 0.00632 1.87223 A18 1.89417 0.00066 0.00000 0.00013 0.00009 1.89427 A19 1.89399 0.00018 0.00000 -0.00042 -0.00041 1.89358 A20 1.92770 -0.00062 0.00000 -0.00507 -0.00508 1.92262 A21 1.97633 -0.00069 0.00000 -0.00647 -0.00647 1.96986 A22 1.89631 0.00016 0.00000 0.00348 0.00346 1.89978 A23 1.90283 0.00022 0.00000 0.00583 0.00582 1.90865 A24 1.86517 0.00079 0.00000 0.00319 0.00316 1.86832 A25 1.94147 -0.00054 0.00000 -0.00364 -0.00365 1.93782 A26 1.91807 -0.00027 0.00000 -0.00104 -0.00104 1.91703 A27 1.92616 -0.00065 0.00000 -0.00424 -0.00424 1.92192 A28 1.89489 0.00047 0.00000 0.00333 0.00333 1.89822 A29 1.89520 0.00049 0.00000 0.00189 0.00187 1.89708 A30 1.88685 0.00055 0.00000 0.00407 0.00407 1.89092 A31 1.92624 -0.00051 0.00000 -0.00309 -0.00310 1.92314 A32 1.89354 -0.00068 0.00000 -0.00405 -0.00406 1.88948 A33 1.96658 -0.00080 0.00000 -0.00505 -0.00506 1.96152 A34 1.88891 0.00062 0.00000 0.00411 0.00410 1.89302 A35 1.90747 0.00071 0.00000 0.00415 0.00414 1.91162 A36 1.87893 0.00074 0.00000 0.00442 0.00441 1.88333 A37 2.00263 -0.00326 0.00000 -0.01286 -0.01286 1.98977 A38 1.86511 -0.00176 0.00000 -0.01080 -0.01080 1.85431 D1 -3.09361 0.00031 0.00000 0.00432 0.00432 -3.08928 D2 -0.85986 -0.00023 0.00000 -0.00392 -0.00393 -0.86379 D3 1.16741 0.00003 0.00000 0.00063 0.00064 1.16804 D4 1.08006 0.00022 0.00000 0.00267 0.00268 1.08273 D5 -2.96939 -0.00032 0.00000 -0.00557 -0.00558 -2.97496 D6 -0.94212 -0.00006 0.00000 -0.00102 -0.00101 -0.94312 D7 -1.00343 0.00028 0.00000 0.00376 0.00376 -0.99967 D8 1.23031 -0.00026 0.00000 -0.00448 -0.00449 1.22582 D9 -3.02561 0.00000 0.00000 0.00007 0.00008 -3.02553 D10 -0.56288 -0.00048 0.00000 -0.04182 -0.04181 -0.60469 D11 1.43453 0.00004 0.00000 -0.03334 -0.03333 1.40119 D12 -2.69901 -0.00041 0.00000 -0.04199 -0.04199 -2.74099 D13 -2.76429 -0.00049 0.00000 -0.03834 -0.03835 -2.80265 D14 -0.76689 0.00004 0.00000 -0.02987 -0.02987 -0.79676 D15 1.38276 -0.00042 0.00000 -0.03852 -0.03853 1.34424 D16 1.37237 -0.00021 0.00000 -0.03518 -0.03519 1.33718 D17 -2.91341 0.00031 0.00000 -0.02671 -0.02671 -2.94011 D18 -0.76376 -0.00014 0.00000 -0.03536 -0.03536 -0.79912 D19 1.05179 0.00028 0.00000 0.00737 0.00737 1.05916 D20 -1.01505 0.00023 0.00000 0.00662 0.00662 -1.00843 D21 -3.09371 0.00025 0.00000 0.00691 0.00691 -3.08681 D22 -3.03417 0.00000 0.00000 0.00195 0.00195 -3.03223 D23 1.18218 -0.00004 0.00000 0.00120 0.00120 1.18337 D24 -0.89649 -0.00002 0.00000 0.00149 0.00148 -0.89501 D25 -0.88850 -0.00016 0.00000 -0.00089 -0.00088 -0.88938 D26 -2.95533 -0.00020 0.00000 -0.00164 -0.00163 -2.95697 D27 1.24918 -0.00019 0.00000 -0.00135 -0.00134 1.24784 D28 -2.87440 -0.00019 0.00000 -0.00337 -0.00336 -2.87777 D29 1.37068 -0.00023 0.00000 -0.00506 -0.00506 1.36562 D30 -0.82655 0.00038 0.00000 0.00225 0.00225 -0.82430 D31 1.14264 -0.00006 0.00000 -0.01670 -0.01672 1.12592 D32 -3.06358 -0.00012 0.00000 -0.01571 -0.01573 -3.07931 D33 -0.97256 -0.00002 0.00000 -0.01959 -0.01959 -0.99215 D34 -1.00398 0.00016 0.00000 -0.01564 -0.01563 -1.01961 D35 1.07299 0.00010 0.00000 -0.01465 -0.01465 1.05833 D36 -3.11918 0.00020 0.00000 -0.01853 -0.01851 -3.13769 D37 -3.00842 -0.00040 0.00000 -0.02454 -0.02453 -3.03296 D38 -0.93146 -0.00046 0.00000 -0.02355 -0.02355 -0.95501 D39 1.15956 -0.00035 0.00000 -0.02743 -0.02741 1.13215 D40 -0.99820 -0.00013 0.00000 0.00003 0.00003 -0.99818 D41 -3.09724 -0.00020 0.00000 -0.00110 -0.00110 -3.09833 D42 1.10661 -0.00030 0.00000 -0.00284 -0.00284 1.10377 D43 1.07735 -0.00018 0.00000 -0.00135 -0.00136 1.07599 D44 -1.02168 -0.00025 0.00000 -0.00248 -0.00249 -1.02417 D45 -3.10103 -0.00035 0.00000 -0.00423 -0.00423 -3.10525 D46 3.12821 0.00058 0.00000 0.00902 0.00903 3.13723 D47 1.02917 0.00051 0.00000 0.00790 0.00790 1.03708 D48 -1.05017 0.00041 0.00000 0.00615 0.00616 -1.04401 D49 1.33831 -0.00004 0.00000 -0.01222 -0.01222 1.32609 D50 -0.77189 0.00003 0.00000 -0.01154 -0.01153 -0.78342 D51 -2.81845 -0.00070 0.00000 -0.02040 -0.02042 -2.83887 Item Value Threshold Converged? Maximum Force 0.021577 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.144880 0.001800 NO RMS Displacement 0.041678 0.001200 NO Predicted change in Energy=-1.625766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.110455 -1.006788 -0.151062 2 6 0 2.106102 -1.409126 -0.276831 3 1 0 1.983429 -1.736200 -1.308697 4 1 0 1.994099 -2.275553 0.374288 5 6 0 1.058637 -0.371307 0.084205 6 6 0 -0.348204 -0.969717 -0.024479 7 1 0 -0.355319 -1.682496 -0.852381 8 1 0 -0.516909 -1.541199 0.892233 9 6 0 -1.530796 -0.021892 -0.231107 10 1 0 -1.417148 0.468242 -1.202932 11 6 0 -2.831251 -0.800136 -0.224318 12 1 0 -2.825836 -1.577648 -0.988433 13 1 0 -3.665286 -0.127423 -0.415344 14 1 0 -2.983515 -1.267819 0.749281 15 6 0 1.356696 0.260920 1.429818 16 1 0 2.324017 0.761358 1.404070 17 1 0 1.397550 -0.530980 2.177675 18 1 0 0.591086 0.967045 1.733210 19 8 0 1.248997 0.640350 -0.990851 20 8 0 0.684567 1.786922 -0.744866 21 8 0 -1.630807 0.963461 0.783333 22 1 0 -0.946589 1.612481 0.596251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089229 0.000000 3 H 1.772666 1.089391 0.000000 4 H 1.769748 1.089586 1.767329 0.000000 5 C 2.160820 1.518090 2.158321 2.141352 0.000000 6 C 3.461173 2.506069 2.770059 2.711200 1.532680 7 H 3.600002 2.542554 2.383454 2.715915 2.143754 8 H 3.812063 2.874776 3.336736 2.666965 2.122240 9 C 4.745275 3.892754 4.055839 4.227337 2.631858 10 H 4.876611 4.098227 4.053970 4.653240 2.913945 11 C 5.945750 4.975045 5.023269 5.081258 3.925597 12 H 6.022177 4.985859 4.822524 5.057257 4.206536 13 H 6.837675 5.913617 5.940895 6.104640 4.756520 14 H 6.165649 5.193945 5.396775 5.092424 4.193454 15 C 2.679914 2.502661 3.446845 2.820305 1.516319 16 H 2.482592 2.753891 3.703093 3.223682 2.150851 17 H 2.929754 2.701442 3.735050 2.579072 2.126729 18 H 3.713990 3.461463 4.301087 3.785440 2.174628 19 O 2.623612 2.333411 2.507670 3.304735 1.488433 20 O 3.747312 3.529099 3.797017 4.412605 2.342059 21 O 5.218673 4.551660 4.972672 4.878368 3.082774 22 H 4.886579 4.383070 4.840196 4.879931 2.866799 6 7 8 9 10 6 C 0.000000 7 H 1.092486 0.000000 8 H 1.093350 1.757769 0.000000 9 C 1.529572 2.127283 2.144330 0.000000 10 H 2.144555 2.424054 3.039408 1.094345 0.000000 11 C 2.496840 2.702454 2.674329 1.515550 2.136856 12 H 2.727168 2.476481 2.978150 2.161261 2.493206 13 H 3.444600 3.683088 3.690637 2.145024 2.455450 14 H 2.762686 3.105590 2.485823 2.150322 3.046071 15 C 2.556585 3.451998 2.654623 3.343091 3.829956 16 H 3.489719 4.271163 3.692506 4.259914 4.569321 17 H 2.844228 3.685075 2.517549 3.825782 4.511039 18 H 2.778990 3.821129 2.868132 3.055965 3.592039 19 O 2.465206 2.826414 3.379879 2.956860 2.680098 20 O 3.030616 3.623504 3.898721 2.905786 2.523083 21 O 2.456584 3.362071 2.743346 1.417749 2.058189 22 H 2.722336 3.647603 3.196549 1.922757 2.183522 11 12 13 14 15 11 C 0.000000 12 H 1.090150 0.000000 13 H 1.088417 1.770949 0.000000 14 H 1.090782 1.772147 1.766824 0.000000 15 C 4.626110 5.169317 5.364302 4.651623 0.000000 16 H 5.627317 6.141336 6.322338 5.719808 1.089409 17 H 4.870808 5.381147 5.702536 4.666580 1.089984 18 H 4.320559 5.055508 4.891917 4.329030 1.084813 19 O 4.394427 4.639373 5.007081 4.958157 2.452592 20 O 4.396000 4.868530 4.763878 5.001874 2.740381 21 O 2.359386 3.320314 2.601146 2.609519 3.136348 22 H 3.169543 4.027370 3.382588 3.531092 2.797619 16 17 18 19 20 16 H 0.000000 17 H 1.768317 0.000000 18 H 1.775864 1.758411 0.000000 19 O 2.627919 3.381367 2.821363 0.000000 20 O 2.890935 3.797665 2.611858 1.301429 0.000000 21 O 4.008341 3.653559 2.416421 3.397853 2.893863 22 H 3.474744 3.548283 2.018343 2.878286 2.118891 21 22 21 O 0.000000 22 H 0.961447 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.113736 -0.992881 -0.114345 2 6 0 2.111304 -1.397853 -0.246812 3 1 0 1.998873 -1.732027 -1.277569 4 1 0 1.994708 -2.260114 0.409014 5 6 0 1.058704 -0.359531 0.097452 6 6 0 -0.346017 -0.961179 -0.020386 7 1 0 -0.344138 -1.679481 -0.843530 8 1 0 -0.522313 -1.526831 0.898511 9 6 0 -1.528263 -0.016882 -0.244410 10 1 0 -1.406364 0.466957 -1.218388 11 6 0 -2.827372 -0.797399 -0.244584 12 1 0 -2.813449 -1.579983 -1.003395 13 1 0 -3.660747 -0.127475 -0.447905 14 1 0 -2.987941 -1.258845 0.730654 15 6 0 1.343044 0.282199 1.441535 16 1 0 2.309695 0.784191 1.421492 17 1 0 1.378262 -0.504616 2.195024 18 1 0 0.573401 0.988957 1.733017 19 8 0 1.257374 0.645268 -0.982521 20 8 0 0.688677 1.792440 -0.749508 21 8 0 -1.639484 0.975040 0.762433 22 1 0 -0.954670 1.624025 0.577423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3163517 1.1848072 1.0308222 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7496745100 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7346027438 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.51D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005185 0.002287 -0.000972 Ang= 0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050055385 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000132762 -0.000180160 -0.000061487 2 6 0.000324214 -0.000957932 0.000725634 3 1 0.000089504 -0.000075750 0.000031941 4 1 0.000243818 -0.000073359 -0.000164194 5 6 0.001368894 0.001408270 -0.003328836 6 6 0.000211606 -0.000437676 -0.000428619 7 1 -0.000033521 -0.000076397 0.000054265 8 1 -0.000012734 -0.000156363 -0.000158658 9 6 -0.000990478 0.000004492 0.002082388 10 1 -0.000376916 0.000071469 -0.000194060 11 6 -0.000641242 -0.000044440 -0.000747431 12 1 -0.000156528 0.000016561 0.000065199 13 1 -0.000267478 -0.000226531 0.000027738 14 1 -0.000022715 -0.000029645 0.000006955 15 6 0.000557176 0.000229745 0.001076796 16 1 0.000077714 0.000043354 0.000232517 17 1 -0.000035973 0.000307832 0.000087533 18 1 0.001384632 -0.000748261 0.000909612 19 8 -0.003170752 0.002802834 0.003264066 20 8 0.002333704 -0.002854355 -0.001645141 21 8 0.000494315 0.000425093 -0.001887527 22 1 -0.001510002 0.000551220 0.000051308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328836 RMS 0.001102249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006199062 RMS 0.001191142 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.32D-03 DEPred=-1.63D-03 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7490D-01 Trust test= 8.13D-01 RLast= 1.58D-01 DXMaxT set to 4.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00260 0.00315 0.00368 0.00385 Eigenvalues --- 0.00413 0.01321 0.02954 0.03851 0.04545 Eigenvalues --- 0.04691 0.04834 0.05433 0.05562 0.05606 Eigenvalues --- 0.05728 0.05747 0.05749 0.05887 0.07108 Eigenvalues --- 0.07223 0.09209 0.12831 0.15798 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16080 0.16179 0.16420 Eigenvalues --- 0.16607 0.19709 0.21673 0.25030 0.28004 Eigenvalues --- 0.28530 0.29438 0.29616 0.30534 0.32906 Eigenvalues --- 0.33747 0.33846 0.33933 0.34071 0.34122 Eigenvalues --- 0.34164 0.34203 0.34213 0.34225 0.34278 Eigenvalues --- 0.34623 0.37319 0.40738 0.51306 0.57575 RFO step: Lambda=-1.10660091D-03 EMin= 2.29718692D-03 Quartic linear search produced a step of -0.15031. Iteration 1 RMS(Cart)= 0.08913086 RMS(Int)= 0.00234639 Iteration 2 RMS(Cart)= 0.00355851 RMS(Int)= 0.00003347 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00003338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00005 0.00167 -0.00606 -0.00439 2.05395 R2 2.05865 -0.00002 0.00166 -0.00621 -0.00454 2.05411 R3 2.05902 -0.00006 0.00164 -0.00623 -0.00459 2.05442 R4 2.86877 0.00130 0.00341 -0.00887 -0.00546 2.86332 R5 2.89635 0.00308 0.00425 -0.00630 -0.00205 2.89430 R6 2.86543 0.00236 0.00354 -0.00626 -0.00272 2.86270 R7 2.81273 -0.00131 0.00445 -0.02000 -0.01555 2.79718 R8 2.06450 0.00001 0.00161 -0.00595 -0.00434 2.06016 R9 2.06613 -0.00005 0.00153 -0.00578 -0.00425 2.06188 R10 2.89047 0.00324 0.00400 -0.00497 -0.00098 2.88949 R11 2.06801 0.00016 0.00150 -0.00515 -0.00365 2.06437 R12 2.86397 0.00108 0.00316 -0.00862 -0.00545 2.85852 R13 2.67916 -0.00056 0.00340 -0.01377 -0.01037 2.66879 R14 2.06008 -0.00006 0.00173 -0.00658 -0.00485 2.05524 R15 2.05681 0.00006 0.00174 -0.00631 -0.00457 2.05224 R16 2.06128 0.00003 0.00167 -0.00611 -0.00444 2.05684 R17 2.05868 0.00009 0.00165 -0.00592 -0.00426 2.05442 R18 2.05977 -0.00017 0.00164 -0.00649 -0.00485 2.05492 R19 2.05000 -0.00121 0.00136 -0.00803 -0.00667 2.04333 R20 2.45934 -0.00384 0.00520 -0.02457 -0.01937 2.43998 R21 1.81687 -0.00071 0.00323 -0.01312 -0.00989 1.80698 A1 1.90086 -0.00018 -0.00079 0.00181 0.00102 1.90188 A2 1.89601 -0.00028 -0.00055 0.00079 0.00024 1.89625 A3 1.93504 0.00024 0.00051 -0.00063 -0.00012 1.93492 A4 1.89200 -0.00021 -0.00052 0.00080 0.00027 1.89227 A5 1.93138 0.00005 0.00060 -0.00210 -0.00150 1.92988 A6 1.90771 0.00036 0.00069 -0.00057 0.00012 1.90783 A7 1.92790 -0.00088 0.00021 -0.01047 -0.01025 1.91765 A8 1.93956 -0.00152 -0.00033 -0.01213 -0.01245 1.92711 A9 1.77689 0.00081 -0.00085 0.00528 0.00448 1.78137 A10 1.98903 0.00190 0.00101 0.00679 0.00765 1.99668 A11 1.90874 -0.00038 -0.00018 0.00490 0.00468 1.91342 A12 1.90968 -0.00006 -0.00008 0.00588 0.00577 1.91544 A13 1.89067 -0.00166 -0.00052 -0.00768 -0.00812 1.88255 A14 1.86111 -0.00201 -0.00038 -0.00039 -0.00092 1.86019 A15 2.06839 0.00620 0.00231 0.01777 0.02004 2.08844 A16 1.86853 0.00077 -0.00072 -0.00314 -0.00387 1.86466 A17 1.87223 -0.00248 -0.00095 -0.01159 -0.01247 1.85976 A18 1.89427 -0.00116 -0.00001 0.00339 0.00325 1.89752 A19 1.89358 -0.00004 0.00006 -0.00135 -0.00133 1.89225 A20 1.92262 -0.00126 0.00076 -0.00605 -0.00532 1.91730 A21 1.96986 0.00254 0.00097 0.01482 0.01580 1.98566 A22 1.89978 0.00015 -0.00052 -0.00616 -0.00670 1.89307 A23 1.90865 -0.00084 -0.00087 -0.00317 -0.00406 1.90459 A24 1.86832 -0.00062 -0.00047 0.00124 0.00077 1.86909 A25 1.93782 0.00015 0.00055 -0.00128 -0.00073 1.93709 A26 1.91703 0.00047 0.00016 0.00216 0.00232 1.91936 A27 1.92192 -0.00009 0.00064 -0.00305 -0.00241 1.91950 A28 1.89822 -0.00027 -0.00050 0.00081 0.00031 1.89853 A29 1.89708 -0.00008 -0.00028 0.00017 -0.00012 1.89696 A30 1.89092 -0.00019 -0.00061 0.00127 0.00066 1.89159 A31 1.92314 -0.00006 0.00047 -0.00199 -0.00153 1.92161 A32 1.88948 -0.00003 0.00061 -0.00343 -0.00282 1.88666 A33 1.96152 0.00188 0.00076 0.00814 0.00889 1.97042 A34 1.89302 -0.00021 -0.00062 -0.00076 -0.00138 1.89164 A35 1.91162 -0.00075 -0.00062 0.00011 -0.00052 1.91110 A36 1.88333 -0.00090 -0.00066 -0.00239 -0.00305 1.88029 A37 1.98977 0.00299 0.00193 0.00306 0.00499 1.99476 A38 1.85431 0.00137 0.00162 0.00129 0.00291 1.85722 D1 -3.08928 -0.00038 -0.00065 0.00280 0.00209 -3.08719 D2 -0.86379 0.00028 0.00059 -0.00566 -0.00501 -0.86880 D3 1.16804 0.00001 -0.00010 -0.00120 -0.00130 1.16675 D4 1.08273 -0.00034 -0.00040 0.00235 0.00189 1.08463 D5 -2.97496 0.00031 0.00084 -0.00610 -0.00521 -2.98017 D6 -0.94312 0.00004 0.00015 -0.00165 -0.00150 -0.94462 D7 -0.99967 -0.00034 -0.00057 0.00302 0.00240 -0.99727 D8 1.22582 0.00032 0.00067 -0.00544 -0.00471 1.22111 D9 -3.02553 0.00004 -0.00001 -0.00098 -0.00099 -3.02652 D10 -0.60469 0.00022 0.00628 0.09373 0.09999 -0.50470 D11 1.40119 -0.00070 0.00501 0.08618 0.09117 1.49237 D12 -2.74099 0.00043 0.00631 0.10290 0.10921 -2.63178 D13 -2.80265 0.00150 0.00576 0.11331 0.11909 -2.68355 D14 -0.79676 0.00058 0.00449 0.10577 0.11028 -0.68648 D15 1.34424 0.00171 0.00579 0.12248 0.12832 1.47255 D16 1.33718 0.00052 0.00529 0.09717 0.10243 1.43962 D17 -2.94011 -0.00040 0.00401 0.08962 0.09362 -2.84650 D18 -0.79912 0.00073 0.00531 0.10634 0.11166 -0.68746 D19 1.05916 0.00018 -0.00111 0.01062 0.00952 1.06867 D20 -1.00843 0.00049 -0.00099 0.01473 0.01374 -0.99469 D21 -3.08681 0.00048 -0.00104 0.01500 0.01398 -3.07283 D22 -3.03223 -0.00076 -0.00029 -0.00813 -0.00845 -3.04068 D23 1.18337 -0.00045 -0.00018 -0.00402 -0.00423 1.17914 D24 -0.89501 -0.00045 -0.00022 -0.00374 -0.00399 -0.89900 D25 -0.88938 0.00004 0.00013 0.00748 0.00764 -0.88175 D26 -2.95697 0.00035 0.00025 0.01159 0.01186 -2.94511 D27 1.24784 0.00035 0.00020 0.01187 0.01210 1.25994 D28 -2.87777 0.00043 0.00051 0.04664 0.04714 -2.83063 D29 1.36562 0.00119 0.00076 0.05388 0.05463 1.42025 D30 -0.82430 -0.00091 -0.00034 0.03796 0.03764 -0.78666 D31 1.12592 0.00029 0.00251 0.01870 0.02117 1.14710 D32 -3.07931 -0.00029 0.00236 0.00684 0.00916 -3.07015 D33 -0.99215 -0.00027 0.00294 0.01403 0.01692 -0.97523 D34 -1.01961 0.00016 0.00235 0.02605 0.02842 -0.99120 D35 1.05833 -0.00043 0.00220 0.01419 0.01641 1.07475 D36 -3.13769 -0.00040 0.00278 0.02138 0.02417 -3.11352 D37 -3.03296 0.00112 0.00369 0.03402 0.03774 -2.99522 D38 -0.95501 0.00054 0.00354 0.02216 0.02573 -0.92928 D39 1.13215 0.00056 0.00412 0.02935 0.03349 1.16564 D40 -0.99818 0.00092 0.00000 0.00846 0.00844 -0.98973 D41 -3.09833 0.00085 0.00016 0.00685 0.00700 -3.09134 D42 1.10377 0.00085 0.00043 0.00582 0.00623 1.11000 D43 1.07599 0.00022 0.00020 -0.00050 -0.00029 1.07570 D44 -1.02417 0.00015 0.00037 -0.00211 -0.00173 -1.02590 D45 -3.10525 0.00015 0.00064 -0.00314 -0.00249 -3.10775 D46 3.13723 -0.00104 -0.00136 -0.00683 -0.00818 3.12905 D47 1.03708 -0.00110 -0.00119 -0.00844 -0.00963 1.02745 D48 -1.04401 -0.00110 -0.00093 -0.00947 -0.01039 -1.05440 D49 1.32609 0.00121 0.00184 0.03581 0.03762 1.36371 D50 -0.78342 0.00016 0.00173 0.02994 0.03168 -0.75174 D51 -2.83887 0.00078 0.00307 0.03824 0.04133 -2.79754 Item Value Threshold Converged? Maximum Force 0.006199 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.390000 0.001800 NO RMS Displacement 0.089168 0.001200 NO Predicted change in Energy=-6.945025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.088443 -1.000945 -0.199528 2 6 0 2.078642 -1.386652 -0.313081 3 1 0 1.924606 -1.673782 -1.350081 4 1 0 1.973085 -2.272673 0.307989 5 6 0 1.055264 -0.352796 0.110800 6 6 0 -0.353799 -0.945462 0.015526 7 1 0 -0.346294 -1.701143 -0.770224 8 1 0 -0.535706 -1.468731 0.955525 9 6 0 -1.542506 -0.028156 -0.273495 10 1 0 -1.428228 0.377737 -1.281247 11 6 0 -2.828990 -0.822022 -0.219776 12 1 0 -2.800445 -1.657573 -0.915392 13 1 0 -3.669732 -0.183575 -0.474595 14 1 0 -2.984887 -1.210017 0.785131 15 6 0 1.406350 0.210943 1.472341 16 1 0 2.375622 0.701868 1.434827 17 1 0 1.468099 -0.616712 2.174941 18 1 0 0.664790 0.904282 1.844558 19 8 0 1.225751 0.693112 -0.922646 20 8 0 0.733720 1.842745 -0.601099 21 8 0 -1.674402 1.038448 0.642716 22 1 0 -1.025409 1.693599 0.389872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086904 0.000000 3 H 1.769463 1.086987 0.000000 4 H 1.766038 1.087154 1.763581 0.000000 5 C 2.156436 1.515202 2.152890 2.137102 0.000000 6 C 3.449399 2.493873 2.754353 2.694701 1.531597 7 H 3.551533 2.487609 2.343922 2.620821 2.135090 8 H 3.832417 2.907045 3.378017 2.712869 2.118975 9 C 4.732597 3.867789 3.985974 4.211337 2.646031 10 H 4.844708 4.043334 3.931280 4.595571 2.939253 11 C 5.920172 4.940888 4.959815 5.044091 3.926434 12 H 5.968469 4.923583 4.745032 4.966045 4.197858 13 H 6.812979 5.875142 5.855238 6.067796 4.764128 14 H 6.156184 5.184264 5.373763 5.092974 4.184778 15 C 2.663317 2.488377 3.433198 2.800938 1.514878 16 H 2.465522 2.739579 3.688203 3.206196 2.146790 17 H 2.900216 2.675037 3.708312 2.546120 2.121500 18 H 3.698955 3.450038 4.294097 3.763738 2.176839 19 O 2.619608 2.329036 2.504653 3.296794 1.480203 20 O 3.713832 3.510096 3.787499 4.393078 2.330363 21 O 5.249113 4.569464 4.927504 4.937583 3.109594 22 H 4.952952 4.429133 4.803049 4.972824 2.931691 6 7 8 9 10 6 C 0.000000 7 H 1.090189 0.000000 8 H 1.091099 1.751599 0.000000 9 C 1.529054 2.115786 2.144619 0.000000 10 H 2.141699 2.398639 3.034664 1.092416 0.000000 11 C 2.489413 2.690656 2.656825 1.512664 2.127975 12 H 2.712893 2.458828 2.943643 2.156256 2.481797 13 H 3.437456 3.665468 3.676818 2.142356 2.447468 14 H 2.754071 3.102017 2.468695 2.144283 3.035468 15 C 2.560802 3.428838 2.619157 3.435238 3.955363 16 H 3.489678 4.248003 3.662930 4.336245 4.685231 17 H 2.844374 3.625190 2.495625 3.924917 4.617670 18 H 2.793642 3.827220 2.804062 3.198084 3.798503 19 O 2.461721 2.868277 3.362115 2.933406 2.696602 20 O 3.055655 3.708662 3.873034 2.964591 2.698680 21 O 2.464399 3.356431 2.771358 1.412262 2.049091 22 H 2.748789 3.651204 3.249631 1.916216 2.164808 11 12 13 14 15 11 C 0.000000 12 H 1.087585 0.000000 13 H 1.085999 1.767096 0.000000 14 H 1.088431 1.768079 1.763379 0.000000 15 C 4.676364 5.185532 5.450946 4.666299 0.000000 16 H 5.669915 6.154849 6.401266 5.728217 1.087154 17 H 4.923596 5.371594 5.796978 4.702410 1.087415 18 H 4.410000 5.117448 5.034877 4.348884 1.081284 19 O 4.385269 4.662191 4.993505 4.926244 2.449708 20 O 4.465344 4.984108 4.848956 5.006898 2.722933 21 O 2.353362 3.311223 2.592887 2.606386 3.296070 22 H 3.154826 4.010588 3.356119 3.525162 3.046876 16 17 18 19 20 16 H 0.000000 17 H 1.763525 0.000000 18 H 1.770818 1.751537 0.000000 19 O 2.622968 3.371857 2.831376 0.000000 20 O 2.853496 3.780825 2.620439 1.291179 0.000000 21 O 4.140462 3.868150 2.633295 3.313685 2.827194 22 H 3.693571 3.839477 2.365566 2.791308 2.024550 21 22 21 O 0.000000 22 H 0.956214 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.079795 -1.031047 -0.246842 2 6 0 2.065810 -1.411308 -0.339559 3 1 0 1.892964 -1.708968 -1.370608 4 1 0 1.964743 -2.289625 0.293093 5 6 0 1.056184 -0.366038 0.089280 6 6 0 -0.358034 -0.950396 0.023681 7 1 0 -0.368262 -1.714831 -0.753523 8 1 0 -0.527880 -1.461926 0.972357 9 6 0 -1.545390 -0.028528 -0.256233 10 1 0 -1.445027 0.365328 -1.270223 11 6 0 -2.835902 -0.813216 -0.172600 12 1 0 -2.824131 -1.656648 -0.859131 13 1 0 -3.676581 -0.172104 -0.420852 14 1 0 -2.977809 -1.188933 0.839023 15 6 0 1.433145 0.210525 1.438477 16 1 0 2.404811 0.694577 1.379632 17 1 0 1.501071 -0.609628 2.149256 18 1 0 0.702258 0.912866 1.814902 19 8 0 1.216444 0.667120 -0.958527 20 8 0 0.737152 1.823501 -0.641972 21 8 0 -1.655397 1.049084 0.649932 22 1 0 -1.006431 1.697064 0.379173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3214044 1.1917221 1.0149801 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.8655381119 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.8504654071 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.48D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004757 -0.006709 0.004712 Ang= -1.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049276673 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001716600 0.000209381 0.000007262 2 6 0.001188452 -0.000806991 -0.000245062 3 1 0.000134616 -0.000644725 -0.001610926 4 1 0.000010023 -0.001365755 0.000670503 5 6 0.001368091 -0.000157377 -0.001030214 6 6 -0.000802970 -0.000743715 0.000295440 7 1 -0.000546153 -0.001290566 -0.000829536 8 1 -0.000586562 -0.000690736 0.001135480 9 6 -0.000767633 0.000336780 0.000530836 10 1 0.000750874 0.000575066 -0.002007112 11 6 -0.000599247 -0.000797526 -0.000652429 12 1 -0.000350457 -0.001446816 -0.000949841 13 1 -0.001361482 0.000814534 -0.000323267 14 1 -0.000486109 -0.000615494 0.001449518 15 6 -0.000936010 0.000029490 0.000556730 16 1 0.001247730 0.000978874 0.000344194 17 1 0.000393719 -0.001263434 0.001051768 18 1 -0.002600118 0.002266287 -0.000099895 19 8 0.001692784 -0.003010561 -0.001044003 20 8 -0.001472006 0.005967468 -0.001269353 21 8 -0.002410143 -0.002067191 0.002145149 22 1 0.004416003 0.003723006 0.001874756 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967468 RMS 0.001546259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007081711 RMS 0.001856446 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.79D-04 DEPred=-6.95D-04 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.54D-01 DXMaxT set to 2.37D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71340. Iteration 1 RMS(Cart)= 0.06332546 RMS(Int)= 0.00118659 Iteration 2 RMS(Cart)= 0.00182096 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05395 0.00167 0.00313 0.00000 0.00313 2.05708 R2 2.05411 0.00169 0.00324 0.00000 0.00324 2.05735 R3 2.05442 0.00149 0.00328 0.00000 0.00328 2.05770 R4 2.86332 0.00417 0.00389 0.00000 0.00389 2.86721 R5 2.89430 0.00321 0.00146 0.00000 0.00146 2.89576 R6 2.86270 0.00198 0.00194 0.00000 0.00194 2.86465 R7 2.79718 0.00373 0.01110 0.00000 0.01110 2.80827 R8 2.06016 0.00149 0.00310 0.00000 0.00310 2.06326 R9 2.06188 0.00141 0.00303 0.00000 0.00303 2.06491 R10 2.88949 0.00055 0.00070 0.00000 0.00070 2.89019 R11 2.06437 0.00214 0.00260 0.00000 0.00260 2.06697 R12 2.85852 0.00344 0.00389 0.00000 0.00389 2.86241 R13 2.66879 0.00367 0.00740 0.00000 0.00740 2.67618 R14 2.05524 0.00171 0.00346 0.00000 0.00346 2.05870 R15 2.05224 0.00161 0.00326 0.00000 0.00326 2.05550 R16 2.05684 0.00163 0.00317 0.00000 0.00317 2.06001 R17 2.05442 0.00154 0.00304 0.00000 0.00304 2.05746 R18 2.05492 0.00166 0.00346 0.00000 0.00346 2.05838 R19 2.04333 0.00320 0.00476 0.00000 0.00476 2.04809 R20 2.43998 0.00556 0.01382 0.00000 0.01382 2.45379 R21 1.80698 0.00505 0.00705 0.00000 0.00705 1.81404 A1 1.90188 -0.00048 -0.00073 0.00000 -0.00073 1.90115 A2 1.89625 -0.00034 -0.00017 0.00000 -0.00017 1.89608 A3 1.93492 0.00049 0.00008 0.00000 0.00008 1.93501 A4 1.89227 -0.00034 -0.00019 0.00000 -0.00019 1.89208 A5 1.92988 0.00043 0.00107 0.00000 0.00107 1.93095 A6 1.90783 0.00021 -0.00009 0.00000 -0.00009 1.90774 A7 1.91765 0.00122 0.00731 0.00000 0.00731 1.92496 A8 1.92711 0.00190 0.00888 0.00000 0.00888 1.93599 A9 1.78137 -0.00151 -0.00320 0.00000 -0.00321 1.77816 A10 1.99668 -0.00300 -0.00546 0.00000 -0.00543 1.99125 A11 1.91342 0.00093 -0.00334 0.00000 -0.00333 1.91009 A12 1.91544 0.00067 -0.00412 0.00000 -0.00411 1.91134 A13 1.88255 0.00082 0.00579 0.00000 0.00578 1.88833 A14 1.86019 0.00269 0.00066 0.00000 0.00069 1.86088 A15 2.08844 -0.00481 -0.01430 0.00000 -0.01429 2.07415 A16 1.86466 -0.00081 0.00276 0.00000 0.00276 1.86743 A17 1.85976 0.00283 0.00889 0.00000 0.00888 1.86864 A18 1.89752 -0.00047 -0.00232 0.00000 -0.00229 1.89523 A19 1.89225 -0.00025 0.00095 0.00000 0.00096 1.89321 A20 1.91730 0.00237 0.00380 0.00000 0.00380 1.92111 A21 1.98566 -0.00349 -0.01127 0.00000 -0.01127 1.97439 A22 1.89307 -0.00079 0.00478 0.00000 0.00479 1.89786 A23 1.90459 0.00166 0.00290 0.00000 0.00290 1.90749 A24 1.86909 0.00059 -0.00055 0.00000 -0.00055 1.86855 A25 1.93709 0.00057 0.00052 0.00000 0.00052 1.93761 A26 1.91936 0.00009 -0.00166 0.00000 -0.00166 1.91770 A27 1.91950 0.00021 0.00172 0.00000 0.00172 1.92122 A28 1.89853 -0.00031 -0.00022 0.00000 -0.00022 1.89831 A29 1.89696 -0.00034 0.00008 0.00000 0.00008 1.89704 A30 1.89159 -0.00024 -0.00047 0.00000 -0.00047 1.89111 A31 1.92161 0.00092 0.00109 0.00000 0.00109 1.92270 A32 1.88666 0.00037 0.00201 0.00000 0.00201 1.88867 A33 1.97042 -0.00193 -0.00635 0.00000 -0.00634 1.96407 A34 1.89164 -0.00031 0.00098 0.00000 0.00099 1.89263 A35 1.91110 0.00021 0.00037 0.00000 0.00037 1.91147 A36 1.88029 0.00078 0.00217 0.00000 0.00217 1.88246 A37 1.99476 0.00708 -0.00356 0.00000 -0.00356 1.99120 A38 1.85722 0.00412 -0.00208 0.00000 -0.00208 1.85515 D1 -3.08719 0.00082 -0.00149 0.00000 -0.00148 -3.08867 D2 -0.86880 -0.00077 0.00357 0.00000 0.00356 -0.86524 D3 1.16675 0.00002 0.00092 0.00000 0.00092 1.16767 D4 1.08463 0.00082 -0.00135 0.00000 -0.00134 1.08329 D5 -2.98017 -0.00077 0.00372 0.00000 0.00371 -2.97647 D6 -0.94462 0.00002 0.00107 0.00000 0.00107 -0.94355 D7 -0.99727 0.00084 -0.00171 0.00000 -0.00170 -0.99897 D8 1.22111 -0.00075 0.00336 0.00000 0.00335 1.22446 D9 -3.02652 0.00004 0.00071 0.00000 0.00071 -3.02581 D10 -0.50470 -0.00067 -0.07133 0.00000 -0.07133 -0.57603 D11 1.49237 0.00010 -0.06504 0.00000 -0.06504 1.42733 D12 -2.63178 -0.00171 -0.07791 0.00000 -0.07791 -2.70970 D13 -2.68355 -0.00191 -0.08496 0.00000 -0.08497 -2.76852 D14 -0.68648 -0.00114 -0.07867 0.00000 -0.07867 -0.76516 D15 1.47255 -0.00295 -0.09154 0.00000 -0.09155 1.38100 D16 1.43962 -0.00133 -0.07308 0.00000 -0.07307 1.36655 D17 -2.84650 -0.00055 -0.06679 0.00000 -0.06678 -2.91328 D18 -0.68746 -0.00237 -0.07965 0.00000 -0.07966 -0.76712 D19 1.06867 -0.00016 -0.00679 0.00000 -0.00679 1.06188 D20 -0.99469 -0.00053 -0.00980 0.00000 -0.00980 -1.00449 D21 -3.07283 -0.00058 -0.00997 0.00000 -0.00997 -3.08281 D22 -3.04068 0.00071 0.00603 0.00000 0.00603 -3.03464 D23 1.17914 0.00034 0.00302 0.00000 0.00303 1.18217 D24 -0.89900 0.00029 0.00285 0.00000 0.00285 -0.89614 D25 -0.88175 0.00026 -0.00545 0.00000 -0.00545 -0.88720 D26 -2.94511 -0.00011 -0.00846 0.00000 -0.00846 -2.95357 D27 1.25994 -0.00016 -0.00863 0.00000 -0.00864 1.25130 D28 -2.83063 -0.00041 -0.03363 0.00000 -0.03363 -2.86426 D29 1.42025 -0.00143 -0.03897 0.00000 -0.03897 1.38128 D30 -0.78666 0.00127 -0.02685 0.00000 -0.02686 -0.81352 D31 1.14710 -0.00090 -0.01510 0.00000 -0.01509 1.13200 D32 -3.07015 -0.00064 -0.00654 0.00000 -0.00653 -3.07668 D33 -0.97523 -0.00053 -0.01207 0.00000 -0.01206 -0.98729 D34 -0.99120 -0.00101 -0.02027 0.00000 -0.02028 -1.01147 D35 1.07475 -0.00076 -0.01171 0.00000 -0.01171 1.06303 D36 -3.11352 -0.00064 -0.01724 0.00000 -0.01725 -3.13077 D37 -2.99522 -0.00129 -0.02692 0.00000 -0.02693 -3.02215 D38 -0.92928 -0.00103 -0.01836 0.00000 -0.01836 -0.94764 D39 1.16564 -0.00092 -0.02389 0.00000 -0.02390 1.14174 D40 -0.98973 -0.00101 -0.00602 0.00000 -0.00602 -0.99575 D41 -3.09134 -0.00105 -0.00499 0.00000 -0.00499 -3.09632 D42 1.11000 -0.00093 -0.00445 0.00000 -0.00444 1.10556 D43 1.07570 -0.00041 0.00020 0.00000 0.00020 1.07590 D44 -1.02590 -0.00046 0.00124 0.00000 0.00123 -1.02467 D45 -3.10775 -0.00034 0.00178 0.00000 0.00178 -3.10597 D46 3.12905 0.00144 0.00584 0.00000 0.00584 3.13489 D47 1.02745 0.00140 0.00687 0.00000 0.00687 1.03432 D48 -1.05440 0.00151 0.00741 0.00000 0.00741 -1.04699 D49 1.36371 -0.00232 -0.02684 0.00000 -0.02683 1.33688 D50 -0.75174 -0.00086 -0.02260 0.00000 -0.02260 -0.77434 D51 -2.79754 -0.00112 -0.02949 0.00000 -0.02949 -2.82703 Item Value Threshold Converged? Maximum Force 0.007082 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.279763 0.001800 NO RMS Displacement 0.063546 0.001200 NO Predicted change in Energy=-8.339487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.104420 -1.005492 -0.165252 2 6 0 2.098473 -1.403115 -0.287460 3 1 0 1.966687 -1.718864 -1.321001 4 1 0 1.988565 -2.275236 0.355194 5 6 0 1.057707 -0.366241 0.091726 6 6 0 -0.349766 -0.963096 -0.012874 7 1 0 -0.352663 -1.688463 -0.828915 8 1 0 -0.522186 -1.520816 0.910827 9 6 0 -1.534295 -0.023473 -0.243379 10 1 0 -1.420641 0.442804 -1.226258 11 6 0 -2.830668 -0.806672 -0.223295 12 1 0 -2.818553 -1.601474 -0.968255 13 1 0 -3.666795 -0.143291 -0.432962 14 1 0 -2.983818 -1.251735 0.759965 15 6 0 1.371111 0.246611 1.442341 16 1 0 2.339012 0.744323 1.413112 17 1 0 1.418323 -0.555698 2.177550 18 1 0 0.612118 0.949458 1.765699 19 8 0 1.242004 0.655340 -0.971676 20 8 0 0.697957 1.803474 -0.703571 21 8 0 -1.643551 0.986195 0.743631 22 1 0 -0.969468 1.637955 0.537917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088562 0.000000 3 H 1.771748 1.088702 0.000000 4 H 1.768685 1.088889 1.766255 0.000000 5 C 2.159564 1.517262 2.156764 2.140134 0.000000 6 C 3.457805 2.502576 2.765562 2.706470 1.532370 7 H 3.585851 2.526394 2.371173 2.688451 2.141260 8 H 3.817824 2.884025 3.348846 2.679879 2.121329 9 C 4.742167 3.886176 4.036397 4.223657 2.635956 10 H 4.868211 4.083250 4.019426 4.638041 2.921275 11 C 5.938701 4.965511 5.005164 5.071128 3.925898 12 H 6.006798 4.967895 4.799660 5.031288 4.204135 13 H 6.831136 5.903105 5.916686 6.095038 4.758774 14 H 6.163060 5.191310 5.390374 5.092739 4.191010 15 C 2.675159 2.498572 3.442943 2.814756 1.515906 16 H 2.477688 2.749781 3.698823 3.218656 2.149688 17 H 2.921294 2.693881 3.727401 2.569625 2.125230 18 H 3.709713 3.458224 4.299129 3.779257 2.175270 19 O 2.622456 2.332151 2.506799 3.302456 1.486074 20 O 3.737800 3.523749 3.794438 4.407100 2.338713 21 O 5.228396 4.557927 4.961237 4.896947 3.090447 22 H 4.907018 4.397911 4.831647 4.908810 2.885364 6 7 8 9 10 6 C 0.000000 7 H 1.091828 0.000000 8 H 1.092705 1.756002 0.000000 9 C 1.529423 2.123982 2.144433 0.000000 10 H 2.143743 2.416767 3.038118 1.093792 0.000000 11 C 2.494719 2.699044 2.669330 1.514723 2.134315 12 H 2.723085 2.471355 2.968291 2.159827 2.489939 13 H 3.442563 3.678017 3.686721 2.144261 2.453168 14 H 2.760221 3.104552 2.480886 2.148591 3.043036 15 C 2.557823 3.445941 2.644028 3.369864 3.867014 16 H 3.489734 4.265003 3.683695 4.282054 4.603497 17 H 2.844304 3.668566 2.510302 3.855141 4.543416 18 H 2.783236 3.823800 2.849510 3.096785 3.652480 19 O 2.464218 2.838443 3.375181 2.949414 2.683219 20 O 3.037877 3.648717 3.891778 2.921038 2.571591 21 O 2.458845 3.360519 2.751458 1.416176 2.055583 22 H 2.729995 3.648799 3.212003 1.920884 2.178131 11 12 13 14 15 11 C 0.000000 12 H 1.089415 0.000000 13 H 1.087724 1.769845 0.000000 14 H 1.090108 1.770982 1.765837 0.000000 15 C 4.640980 5.174909 5.389739 4.655758 0.000000 16 H 5.639947 6.146068 6.345516 5.722182 1.088763 17 H 4.886815 5.379670 5.730905 4.676842 1.089248 18 H 4.346591 5.074570 4.933285 4.334455 1.083801 19 O 4.391379 4.645573 5.002433 4.949049 2.451776 20 O 4.415282 4.901996 4.786876 5.003169 2.735306 21 O 2.357660 3.317712 2.598774 2.608622 3.181725 22 H 3.165393 4.022633 3.375059 3.529479 2.869169 16 17 18 19 20 16 H 0.000000 17 H 1.766944 0.000000 18 H 1.774419 1.756440 0.000000 19 O 2.626511 3.378658 2.824267 0.000000 20 O 2.880141 3.792820 2.614193 1.298491 0.000000 21 O 4.045679 3.715997 2.476694 3.373155 2.871411 22 H 3.537030 3.633463 2.117283 2.852194 2.085424 21 22 21 O 0.000000 22 H 0.959947 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.105185 -1.003596 -0.151818 2 6 0 2.099341 -1.401949 -0.272487 3 1 0 1.969510 -1.726871 -1.303429 4 1 0 1.987831 -2.268257 0.377708 5 6 0 1.058193 -0.361371 0.095335 6 6 0 -0.349284 -0.958652 -0.006752 7 1 0 -0.350810 -1.691278 -0.816286 8 1 0 -0.523755 -1.508041 0.921546 9 6 0 -1.533009 -0.020717 -0.248014 10 1 0 -1.417219 0.436723 -1.234788 11 6 0 -2.829703 -0.803259 -0.223535 12 1 0 -2.816384 -1.604688 -0.961342 13 1 0 -3.665169 -0.141490 -0.440794 14 1 0 -2.984982 -1.239470 0.763352 15 6 0 1.369115 0.263411 1.441049 16 1 0 2.337252 0.760510 1.409317 17 1 0 1.414563 -0.532315 2.183488 18 1 0 0.609730 0.969380 1.756594 19 8 0 1.244989 0.650608 -0.976776 20 8 0 0.700821 1.801278 -0.720027 21 8 0 -1.643875 0.997763 0.729718 22 1 0 -0.969145 1.647428 0.519544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3179053 1.1871383 1.0262217 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.7886624431 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.7735727813 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.50D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000903 -0.001949 0.001222 Ang= -0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.003839 0.004762 -0.003493 Ang= 0.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050227273 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000581605 -0.000064475 -0.000030474 2 6 0.000558628 -0.000920327 0.000440921 3 1 0.000117636 -0.000253513 -0.000431416 4 1 0.000170685 -0.000436481 0.000082291 5 6 0.001319998 0.000953642 -0.002604394 6 6 -0.000084207 -0.000524594 -0.000272083 7 1 -0.000182445 -0.000415959 -0.000222209 8 1 -0.000152656 -0.000323072 0.000206710 9 6 -0.000870728 0.000203454 0.001705155 10 1 -0.000075118 0.000228540 -0.000726052 11 6 -0.000624668 -0.000258752 -0.000740499 12 1 -0.000222523 -0.000385724 -0.000250298 13 1 -0.000575028 0.000079613 -0.000050980 14 1 -0.000151348 -0.000215832 0.000405962 15 6 0.000021448 0.000167628 0.000916356 16 1 0.000407934 0.000320488 0.000267944 17 1 0.000099355 -0.000140347 0.000370942 18 1 0.000103217 0.000146259 0.000523264 19 8 -0.001691386 0.001270701 0.002224702 20 8 0.001126072 -0.000415168 -0.001773736 21 8 -0.000275258 -0.000375717 -0.000659052 22 1 0.000398785 0.001359635 0.000616949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604394 RMS 0.000751464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004346464 RMS 0.000766172 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00309 0.00368 0.00385 0.00413 Eigenvalues --- 0.00621 0.01562 0.03079 0.03846 0.04557 Eigenvalues --- 0.04688 0.04868 0.05422 0.05564 0.05607 Eigenvalues --- 0.05746 0.05750 0.05811 0.05917 0.07220 Eigenvalues --- 0.07273 0.09268 0.12961 0.15692 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16080 0.16178 0.16404 Eigenvalues --- 0.17958 0.20180 0.22519 0.27449 0.27955 Eigenvalues --- 0.29345 0.29560 0.30106 0.32268 0.32979 Eigenvalues --- 0.33781 0.33844 0.33927 0.34071 0.34120 Eigenvalues --- 0.34168 0.34203 0.34215 0.34225 0.34279 Eigenvalues --- 0.35743 0.36144 0.40990 0.52249 0.56611 RFO step: Lambda=-3.75452274D-04 EMin= 2.26022635D-03 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.04499123 RMS(Int)= 0.00064507 Iteration 2 RMS(Cart)= 0.00103460 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05708 0.00051 0.00000 0.00005 0.00005 2.05714 R2 2.05735 0.00047 0.00000 -0.00011 -0.00011 2.05724 R3 2.05770 0.00038 0.00000 -0.00035 -0.00035 2.05735 R4 2.86721 0.00211 0.00000 0.00499 0.00499 2.87220 R5 2.89576 0.00283 0.00000 0.00867 0.00867 2.90443 R6 2.86465 0.00218 0.00000 0.00589 0.00589 2.87054 R7 2.80827 0.00020 0.00000 -0.00411 -0.00411 2.80416 R8 2.06326 0.00044 0.00000 -0.00011 -0.00011 2.06315 R9 2.06491 0.00036 0.00000 -0.00029 -0.00029 2.06462 R10 2.89019 0.00220 0.00000 0.00673 0.00673 2.89692 R11 2.06697 0.00074 0.00000 0.00095 0.00095 2.06792 R12 2.86241 0.00174 0.00000 0.00375 0.00375 2.86616 R13 2.67618 0.00066 0.00000 -0.00164 -0.00163 2.67455 R14 2.05870 0.00045 0.00000 -0.00024 -0.00024 2.05845 R15 2.05550 0.00050 0.00000 -0.00003 -0.00003 2.05547 R16 2.06001 0.00047 0.00000 -0.00005 -0.00005 2.05995 R17 2.05746 0.00050 0.00000 0.00006 0.00006 2.05753 R18 2.05838 0.00036 0.00000 -0.00049 -0.00049 2.05789 R19 2.04809 0.00018 0.00000 -0.00145 -0.00145 2.04663 R20 2.45379 -0.00121 0.00000 -0.00764 -0.00764 2.44616 R21 1.81404 0.00107 0.00000 -0.00109 -0.00109 1.81295 A1 1.90115 -0.00026 0.00000 -0.00129 -0.00129 1.89986 A2 1.89608 -0.00029 0.00000 -0.00143 -0.00144 1.89464 A3 1.93501 0.00031 0.00000 0.00177 0.00177 1.93678 A4 1.89208 -0.00025 0.00000 -0.00142 -0.00142 1.89065 A5 1.93095 0.00017 0.00000 0.00045 0.00045 1.93140 A6 1.90774 0.00030 0.00000 0.00180 0.00180 1.90954 A7 1.92496 -0.00013 0.00000 -0.00644 -0.00645 1.91851 A8 1.93599 -0.00038 0.00000 -0.00840 -0.00841 1.92758 A9 1.77816 0.00008 0.00000 0.00192 0.00195 1.78011 A10 1.99125 0.00019 0.00000 0.00254 0.00246 1.99371 A11 1.91009 0.00004 0.00000 0.00466 0.00464 1.91472 A12 1.91134 0.00020 0.00000 0.00596 0.00595 1.91728 A13 1.88833 -0.00068 0.00000 -0.00453 -0.00451 1.88382 A14 1.86088 -0.00045 0.00000 -0.00038 -0.00041 1.86047 A15 2.07415 0.00220 0.00000 0.01593 0.01591 2.09006 A16 1.86743 0.00020 0.00000 -0.00464 -0.00466 1.86276 A17 1.86864 -0.00062 0.00000 -0.00563 -0.00562 1.86302 A18 1.89523 -0.00080 0.00000 -0.00260 -0.00265 1.89257 A19 1.89321 -0.00008 0.00000 -0.00199 -0.00201 1.89120 A20 1.92111 -0.00002 0.00000 -0.00098 -0.00101 1.92010 A21 1.97439 0.00044 0.00000 0.00905 0.00905 1.98343 A22 1.89786 -0.00022 0.00000 -0.00680 -0.00681 1.89105 A23 1.90749 -0.00005 0.00000 -0.00109 -0.00109 1.90640 A24 1.86855 -0.00010 0.00000 0.00124 0.00122 1.86977 A25 1.93761 0.00027 0.00000 0.00145 0.00145 1.93906 A26 1.91770 0.00036 0.00000 0.00282 0.00282 1.92052 A27 1.92122 0.00000 0.00000 -0.00095 -0.00095 1.92028 A28 1.89831 -0.00028 0.00000 -0.00114 -0.00115 1.89716 A29 1.89704 -0.00016 0.00000 -0.00112 -0.00112 1.89593 A30 1.89111 -0.00020 0.00000 -0.00117 -0.00117 1.88994 A31 1.92270 0.00026 0.00000 0.00110 0.00109 1.92380 A32 1.88867 0.00009 0.00000 -0.00065 -0.00065 1.88803 A33 1.96407 0.00065 0.00000 0.00645 0.00645 1.97052 A34 1.89263 -0.00024 0.00000 -0.00238 -0.00238 1.89025 A35 1.91147 -0.00043 0.00000 -0.00199 -0.00200 1.90947 A36 1.88246 -0.00036 0.00000 -0.00291 -0.00291 1.87955 A37 1.99120 0.00435 0.00000 0.01768 0.01768 2.00888 A38 1.85515 0.00202 0.00000 0.01268 0.01268 1.86782 D1 -3.08867 0.00005 0.00000 0.00485 0.00483 -3.08384 D2 -0.86524 -0.00009 0.00000 -0.00310 -0.00308 -0.86832 D3 1.16767 0.00002 0.00000 0.00121 0.00121 1.16889 D4 1.08329 0.00006 0.00000 0.00499 0.00497 1.08825 D5 -2.97647 -0.00008 0.00000 -0.00296 -0.00294 -2.97941 D6 -0.94355 0.00004 0.00000 0.00135 0.00135 -0.94220 D7 -0.99897 0.00007 0.00000 0.00533 0.00531 -0.99366 D8 1.22446 -0.00007 0.00000 -0.00262 -0.00260 1.22186 D9 -3.02581 0.00005 0.00000 0.00169 0.00169 -3.02412 D10 -0.57603 -0.00010 -0.00001 -0.02589 -0.02590 -0.60193 D11 1.42733 -0.00042 -0.00001 -0.03362 -0.03364 1.39369 D12 -2.70970 -0.00031 -0.00001 -0.02608 -0.02609 -2.73578 D13 -2.76852 0.00037 -0.00001 -0.01133 -0.01134 -2.77986 D14 -0.76516 0.00006 -0.00001 -0.01907 -0.01908 -0.78424 D15 1.38100 0.00017 -0.00001 -0.01153 -0.01152 1.36948 D16 1.36655 -0.00006 -0.00001 -0.02449 -0.02451 1.34204 D17 -2.91328 -0.00037 -0.00001 -0.03222 -0.03225 -2.94553 D18 -0.76712 -0.00026 -0.00001 -0.02469 -0.02469 -0.79181 D19 1.06188 0.00008 0.00000 0.01102 0.01102 1.07290 D20 -1.00449 0.00017 0.00000 0.01365 0.01365 -0.99084 D21 -3.08281 0.00017 0.00000 0.01377 0.01377 -3.06904 D22 -3.03464 -0.00026 0.00000 -0.00254 -0.00255 -3.03719 D23 1.18217 -0.00017 0.00000 0.00009 0.00009 1.18226 D24 -0.89614 -0.00017 0.00000 0.00021 0.00021 -0.89594 D25 -0.88720 0.00008 0.00000 0.00992 0.00993 -0.87727 D26 -2.95357 0.00017 0.00000 0.01255 0.01256 -2.94101 D27 1.25130 0.00017 0.00000 0.01267 0.01268 1.26398 D28 -2.86426 0.00011 0.00000 0.02286 0.02285 -2.84140 D29 1.38128 0.00021 -0.00001 0.02730 0.02730 1.40858 D30 -0.81352 -0.00019 0.00000 0.01676 0.01675 -0.79676 D31 1.13200 -0.00002 0.00000 -0.04481 -0.04481 1.08719 D32 -3.07668 -0.00034 0.00000 -0.05483 -0.05484 -3.13152 D33 -0.98729 -0.00020 0.00000 -0.04793 -0.04793 -1.03522 D34 -1.01147 -0.00017 0.00000 -0.04537 -0.04536 -1.05684 D35 1.06303 -0.00049 0.00000 -0.05539 -0.05539 1.00765 D36 -3.13077 -0.00035 0.00000 -0.04849 -0.04848 3.10394 D37 -3.02215 0.00031 0.00000 -0.03576 -0.03577 -3.05791 D38 -0.94764 -0.00001 0.00000 -0.04578 -0.04579 -0.99343 D39 1.14174 0.00014 0.00000 -0.03888 -0.03888 1.10286 D40 -0.99575 0.00026 0.00000 0.00620 0.00620 -0.98956 D41 -3.09632 0.00020 0.00000 0.00484 0.00483 -3.09149 D42 1.10556 0.00023 0.00000 0.00512 0.00511 1.11067 D43 1.07590 0.00002 0.00000 -0.00089 -0.00089 1.07501 D44 -1.02467 -0.00004 0.00000 -0.00225 -0.00225 -1.02692 D45 -3.10597 0.00000 0.00000 -0.00198 -0.00197 -3.10795 D46 3.13489 -0.00021 0.00000 -0.00509 -0.00508 3.12980 D47 1.03432 -0.00026 0.00000 -0.00645 -0.00644 1.02787 D48 -1.04699 -0.00023 0.00000 -0.00617 -0.00617 -1.05316 D49 1.33688 0.00002 0.00000 0.00993 0.00992 1.34680 D50 -0.77434 -0.00013 0.00000 0.00723 0.00722 -0.76712 D51 -2.82703 0.00021 0.00000 0.01517 0.01517 -2.81185 Item Value Threshold Converged? Maximum Force 0.004346 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.177669 0.001800 NO RMS Displacement 0.044888 0.001200 NO Predicted change in Energy=-1.932635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.102821 -1.038427 -0.164601 2 6 0 2.089614 -1.420435 -0.276439 3 1 0 1.951066 -1.754901 -1.303126 4 1 0 1.968202 -2.278550 0.382477 5 6 0 1.064702 -0.357643 0.084289 6 6 0 -0.352523 -0.946075 -0.002080 7 1 0 -0.366842 -1.669751 -0.819424 8 1 0 -0.513086 -1.509809 0.919925 9 6 0 -1.551212 -0.014680 -0.215836 10 1 0 -1.430923 0.485753 -1.181540 11 6 0 -2.835175 -0.821208 -0.252659 12 1 0 -2.794483 -1.588153 -1.025112 13 1 0 -3.680456 -0.167185 -0.454797 14 1 0 -2.999732 -1.305121 0.710162 15 6 0 1.399266 0.267801 1.427539 16 1 0 2.372084 0.754853 1.384127 17 1 0 1.447789 -0.527466 2.169894 18 1 0 0.654153 0.981110 1.757623 19 8 0 1.259630 0.638636 -0.998018 20 8 0 0.765751 1.811324 -0.760348 21 8 0 -1.700402 0.960415 0.799072 22 1 0 -1.046270 1.642007 0.631935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088589 0.000000 3 H 1.770908 1.088645 0.000000 4 H 1.767643 1.088702 1.765151 0.000000 5 C 2.163179 1.519900 2.159372 2.143622 0.000000 6 C 3.460397 2.502863 2.766485 2.703542 1.536958 7 H 3.586910 2.528076 2.369369 2.695854 2.141878 8 H 3.804363 2.865889 3.327772 2.652659 2.124897 9 C 4.765576 3.903260 4.059128 4.227217 2.655317 10 H 4.890003 4.104503 4.058714 4.652050 2.922633 11 C 5.942621 4.961168 4.988323 5.059612 3.941760 12 H 5.985055 4.943991 4.756609 5.014092 4.199790 13 H 6.845154 5.907297 5.912236 6.088204 4.779478 14 H 6.170696 5.185376 5.363397 5.072998 4.220077 15 C 2.672685 2.496050 3.442722 2.810649 1.519024 16 H 2.479594 2.751208 3.701006 3.219931 2.153247 17 H 2.906902 2.682140 3.717761 2.555775 2.127285 18 H 3.710721 3.459100 4.305336 3.774008 2.181938 19 O 2.627637 2.334379 2.510018 3.304212 1.483899 20 O 3.733349 3.525770 3.797043 4.413503 2.346743 21 O 5.291030 4.603194 5.012524 4.911528 3.145472 22 H 5.003415 4.476323 4.926202 4.951772 2.958838 6 7 8 9 10 6 C 0.000000 7 H 1.091771 0.000000 8 H 1.092552 1.752799 0.000000 9 C 1.532985 2.122808 2.145476 0.000000 10 H 2.145740 2.430966 3.039876 1.094297 0.000000 11 C 2.498388 2.670940 2.690952 1.516708 2.131405 12 H 2.724340 2.437706 2.999013 2.162514 2.486936 13 H 3.447718 3.656596 3.704691 2.148031 2.452525 14 H 2.764763 3.066708 2.503858 2.149632 3.040875 15 C 2.566335 3.452838 2.659823 3.389071 3.855486 16 H 3.498315 4.270369 3.697077 4.306311 4.595424 17 H 2.851986 3.678820 2.524370 3.866350 4.532737 18 H 2.797140 3.835448 2.875562 3.122462 3.637526 19 O 2.470271 2.829480 3.381840 2.989894 2.701135 20 O 3.070628 3.661167 3.935564 2.999851 2.599985 21 O 2.468466 3.363880 2.743416 1.415311 2.054445 22 H 2.753439 3.679104 3.209543 1.928288 2.184851 11 12 13 14 15 11 C 0.000000 12 H 1.089287 0.000000 13 H 1.087706 1.768999 0.000000 14 H 1.090080 1.770144 1.765053 0.000000 15 C 4.683962 5.200731 5.434702 4.726510 0.000000 16 H 5.681424 6.163402 6.392576 5.792592 1.088797 17 H 4.929384 5.415717 5.772148 4.745103 1.088988 18 H 4.411915 5.122286 5.000222 4.435640 1.083032 19 O 4.410684 4.625490 5.034768 4.983797 2.457711 20 O 4.489392 4.929687 4.876127 5.104262 2.751483 21 O 2.359667 3.319618 2.600823 2.613200 3.237689 22 H 3.170192 4.029391 3.375366 3.536622 2.915832 16 17 18 19 20 16 H 0.000000 17 H 1.765246 0.000000 18 H 1.772563 1.753747 0.000000 19 O 2.631667 3.380956 2.842085 0.000000 20 O 2.880140 3.810700 2.653655 1.294450 0.000000 21 O 4.119428 3.742198 2.542278 3.477768 3.039367 22 H 3.610814 3.645855 2.143687 2.996778 2.291406 21 22 21 O 0.000000 22 H 0.959370 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.092153 -1.063014 -0.124810 2 6 0 2.076524 -1.435948 -0.244993 3 1 0 1.945475 -1.775297 -1.271062 4 1 0 1.939953 -2.288841 0.417725 5 6 0 1.058222 -0.361193 0.098603 6 6 0 -0.363645 -0.936505 0.000879 7 1 0 -0.376424 -1.664961 -0.812234 8 1 0 -0.539264 -1.493062 0.924498 9 6 0 -1.550981 0.005040 -0.231006 10 1 0 -1.415787 0.498422 -1.198365 11 6 0 -2.842224 -0.789331 -0.276487 12 1 0 -2.800884 -1.561309 -1.043877 13 1 0 -3.678988 -0.128463 -0.491389 14 1 0 -3.021491 -1.265786 0.687426 15 6 0 1.384775 0.269155 1.441533 16 1 0 2.362654 0.746571 1.405425 17 1 0 1.417857 -0.522019 2.189091 18 1 0 0.643185 0.991576 1.759511 19 8 0 1.274056 0.626577 -0.987528 20 8 0 0.789079 1.805375 -0.762063 21 8 0 -1.701326 0.987668 0.776439 22 1 0 -1.038929 1.661921 0.612110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2894230 1.1594504 1.0102427 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 512.8694291754 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 = 512.8543106208 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.52D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000841 0.003307 0.005248 Ang= 0.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049937595 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000417584 0.000225130 -0.000001274 2 6 -0.000075893 -0.000290395 -0.000143107 3 1 0.000064283 -0.000149173 -0.000532070 4 1 -0.000075392 -0.000370227 0.000274880 5 6 0.000041519 0.000836741 0.000000401 6 6 -0.000180684 0.000543172 0.000012696 7 1 0.000043960 -0.000180285 -0.000451629 8 1 -0.000068525 -0.000228234 0.000542077 9 6 0.000808315 -0.000238241 -0.001745326 10 1 0.000316018 0.000303221 -0.000402975 11 6 0.000045293 -0.000216206 0.000447187 12 1 0.000038562 -0.000214151 -0.000301951 13 1 -0.000320816 0.000356155 -0.000026986 14 1 -0.000267345 -0.000387354 0.000500871 15 6 -0.000498326 -0.000235510 -0.000416945 16 1 0.000261823 0.000395747 -0.000053221 17 1 -0.000046395 -0.000358129 0.000383531 18 1 -0.000645654 0.000961574 0.000100262 19 8 0.000952997 -0.002983500 -0.001036062 20 8 -0.003051672 0.001034387 0.002544884 21 8 0.001798993 0.000203832 0.000263846 22 1 0.000441356 0.000991445 0.000040911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051672 RMS 0.000800440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007164416 RMS 0.001337710 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 2.90D-04 DEPred=-1.93D-04 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.72D-01 DXMaxT set to 1.19D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74611. Iteration 1 RMS(Cart)= 0.03336822 RMS(Int)= 0.00035729 Iteration 2 RMS(Cart)= 0.00058455 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 0.00047 -0.00004 0.00000 -0.00004 2.05710 R2 2.05724 0.00054 0.00008 0.00000 0.00008 2.05732 R3 2.05735 0.00047 0.00026 0.00000 0.00026 2.05761 R4 2.87220 0.00073 -0.00372 0.00000 -0.00372 2.86848 R5 2.90443 -0.00274 -0.00647 0.00000 -0.00647 2.89796 R6 2.87054 0.00012 -0.00440 0.00000 -0.00440 2.86614 R7 2.80416 -0.00268 0.00307 0.00000 0.00307 2.80723 R8 2.06315 0.00046 0.00008 0.00000 0.00008 2.06323 R9 2.06462 0.00059 0.00022 0.00000 0.00022 2.06484 R10 2.89692 -0.00158 -0.00502 0.00000 -0.00502 2.89190 R11 2.06792 0.00053 -0.00071 0.00000 -0.00071 2.06721 R12 2.86616 0.00066 -0.00280 0.00000 -0.00280 2.86336 R13 2.67455 0.00081 0.00122 0.00000 0.00122 2.67577 R14 2.05845 0.00037 0.00018 0.00000 0.00018 2.05863 R15 2.05547 0.00047 0.00002 0.00000 0.00002 2.05549 R16 2.05995 0.00066 0.00004 0.00000 0.00004 2.05999 R17 2.05753 0.00041 -0.00005 0.00000 -0.00005 2.05748 R18 2.05789 0.00052 0.00037 0.00000 0.00037 2.05826 R19 2.04663 0.00111 0.00108 0.00000 0.00108 2.04772 R20 2.44616 0.00257 0.00570 0.00000 0.00570 2.45185 R21 1.81295 0.00100 0.00081 0.00000 0.00081 1.81376 A1 1.89986 -0.00007 0.00096 0.00000 0.00096 1.90082 A2 1.89464 0.00006 0.00107 0.00000 0.00107 1.89571 A3 1.93678 -0.00010 -0.00132 0.00000 -0.00132 1.93546 A4 1.89065 -0.00002 0.00106 0.00000 0.00106 1.89172 A5 1.93140 0.00014 -0.00034 0.00000 -0.00034 1.93106 A6 1.90954 -0.00001 -0.00134 0.00000 -0.00134 1.90820 A7 1.91851 0.00125 0.00481 0.00000 0.00481 1.92332 A8 1.92758 -0.00003 0.00627 0.00000 0.00627 1.93385 A9 1.78011 0.00113 -0.00145 0.00000 -0.00146 1.77865 A10 1.99371 -0.00049 -0.00183 0.00000 -0.00182 1.99189 A11 1.91472 -0.00179 -0.00346 0.00000 -0.00346 1.91127 A12 1.91728 0.00009 -0.00444 0.00000 -0.00443 1.91285 A13 1.88382 0.00270 0.00336 0.00000 0.00336 1.88718 A14 1.86047 0.00153 0.00031 0.00000 0.00031 1.86078 A15 2.09006 -0.00711 -0.01187 0.00000 -0.01187 2.07819 A16 1.86276 -0.00088 0.00348 0.00000 0.00348 1.86625 A17 1.86302 0.00167 0.00419 0.00000 0.00419 1.86721 A18 1.89257 0.00256 0.00198 0.00000 0.00199 1.89456 A19 1.89120 0.00015 0.00150 0.00000 0.00150 1.89270 A20 1.92010 0.00066 0.00075 0.00000 0.00076 1.92086 A21 1.98343 -0.00178 -0.00675 0.00000 -0.00675 1.97669 A22 1.89105 -0.00002 0.00508 0.00000 0.00508 1.89613 A23 1.90640 -0.00009 0.00081 0.00000 0.00081 1.90722 A24 1.86977 0.00113 -0.00091 0.00000 -0.00091 1.86886 A25 1.93906 -0.00010 -0.00108 0.00000 -0.00108 1.93798 A26 1.92052 -0.00017 -0.00211 0.00000 -0.00211 1.91842 A27 1.92028 0.00035 0.00071 0.00000 0.00071 1.92098 A28 1.89716 0.00008 0.00086 0.00000 0.00086 1.89802 A29 1.89593 -0.00008 0.00083 0.00000 0.00083 1.89676 A30 1.88994 -0.00008 0.00087 0.00000 0.00087 1.89082 A31 1.92380 0.00003 -0.00082 0.00000 -0.00082 1.92298 A32 1.88803 0.00013 0.00048 0.00000 0.00048 1.88851 A33 1.97052 -0.00021 -0.00481 0.00000 -0.00481 1.96571 A34 1.89025 0.00006 0.00177 0.00000 0.00177 1.89202 A35 1.90947 -0.00011 0.00149 0.00000 0.00150 1.91096 A36 1.87955 0.00011 0.00217 0.00000 0.00217 1.88172 A37 2.00888 -0.00716 -0.01319 0.00000 -0.01319 1.99569 A38 1.86782 0.00071 -0.00946 0.00000 -0.00946 1.85836 D1 -3.08384 -0.00042 -0.00360 0.00000 -0.00360 -3.08744 D2 -0.86832 -0.00015 0.00230 0.00000 0.00229 -0.86603 D3 1.16889 0.00054 -0.00091 0.00000 -0.00091 1.16798 D4 1.08825 -0.00036 -0.00371 0.00000 -0.00370 1.08455 D5 -2.97941 -0.00008 0.00220 0.00000 0.00219 -2.97722 D6 -0.94220 0.00060 -0.00101 0.00000 -0.00101 -0.94321 D7 -0.99366 -0.00042 -0.00396 0.00000 -0.00396 -0.99762 D8 1.22186 -0.00014 0.00194 0.00000 0.00194 1.22379 D9 -3.02412 0.00054 -0.00126 0.00000 -0.00126 -3.02538 D10 -0.60193 -0.00033 0.01933 0.00000 0.01933 -0.58261 D11 1.39369 0.00068 0.02510 0.00000 0.02510 1.41879 D12 -2.73578 0.00030 0.01946 0.00000 0.01946 -2.71632 D13 -2.77986 -0.00092 0.00846 0.00000 0.00846 -2.77140 D14 -0.78424 0.00009 0.01424 0.00000 0.01424 -0.77000 D15 1.36948 -0.00029 0.00860 0.00000 0.00859 1.37807 D16 1.34204 0.00072 0.01829 0.00000 0.01829 1.36033 D17 -2.94553 0.00173 0.02406 0.00000 0.02406 -2.92146 D18 -0.79181 0.00135 0.01842 0.00000 0.01842 -0.77339 D19 1.07290 0.00015 -0.00822 0.00000 -0.00822 1.06468 D20 -0.99084 -0.00002 -0.01018 0.00000 -0.01018 -1.00103 D21 -3.06904 -0.00012 -0.01027 0.00000 -0.01027 -3.07931 D22 -3.03719 0.00142 0.00190 0.00000 0.00190 -3.03529 D23 1.18226 0.00125 -0.00006 0.00000 -0.00006 1.18219 D24 -0.89594 0.00115 -0.00015 0.00000 -0.00015 -0.89609 D25 -0.87727 -0.00124 -0.00741 0.00000 -0.00741 -0.88468 D26 -2.94101 -0.00141 -0.00937 0.00000 -0.00937 -2.95039 D27 1.26398 -0.00150 -0.00946 0.00000 -0.00946 1.25452 D28 -2.84140 -0.00074 -0.01705 0.00000 -0.01705 -2.85846 D29 1.40858 -0.00199 -0.02037 0.00000 -0.02037 1.38821 D30 -0.79676 -0.00015 -0.01250 0.00000 -0.01250 -0.80926 D31 1.08719 0.00033 0.03344 0.00000 0.03344 1.12062 D32 -3.13152 0.00078 0.04092 0.00000 0.04092 -3.09060 D33 -1.03522 0.00150 0.03576 0.00000 0.03576 -0.99946 D34 -1.05684 0.00037 0.03385 0.00000 0.03384 -1.02299 D35 1.00765 0.00082 0.04133 0.00000 0.04132 1.04897 D36 3.10394 0.00154 0.03617 0.00000 0.03617 3.14011 D37 -3.05791 -0.00069 0.02669 0.00000 0.02669 -3.03123 D38 -0.99343 -0.00024 0.03417 0.00000 0.03417 -0.95927 D39 1.10286 0.00049 0.02901 0.00000 0.02901 1.13187 D40 -0.98956 -0.00061 -0.00462 0.00000 -0.00462 -0.99418 D41 -3.09149 -0.00053 -0.00361 0.00000 -0.00361 -3.09509 D42 1.11067 -0.00055 -0.00381 0.00000 -0.00381 1.10686 D43 1.07501 -0.00005 0.00066 0.00000 0.00066 1.07568 D44 -1.02692 0.00002 0.00168 0.00000 0.00168 -1.02524 D45 -3.10795 0.00001 0.00147 0.00000 0.00147 -3.10647 D46 3.12980 0.00045 0.00379 0.00000 0.00379 3.13359 D47 1.02787 0.00052 0.00481 0.00000 0.00481 1.03268 D48 -1.05316 0.00051 0.00460 0.00000 0.00460 -1.04855 D49 1.34680 -0.00042 -0.00740 0.00000 -0.00740 1.33940 D50 -0.76712 0.00064 -0.00539 0.00000 -0.00539 -0.77251 D51 -2.81185 0.00008 -0.01132 0.00000 -0.01132 -2.82318 Item Value Threshold Converged? Maximum Force 0.007164 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.132636 0.001800 NO RMS Displacement 0.033474 0.001200 NO Predicted change in Energy=-1.368420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.104082 -1.013984 -0.165153 2 6 0 2.096241 -1.407616 -0.284713 3 1 0 1.962756 -1.728111 -1.316558 4 1 0 1.983336 -2.276233 0.362074 5 6 0 1.059517 -0.364055 0.089856 6 6 0 -0.350474 -0.958743 -0.010147 7 1 0 -0.356279 -1.683683 -0.826531 8 1 0 -0.519898 -1.517980 0.913145 9 6 0 -1.538601 -0.021169 -0.236449 10 1 0 -1.423175 0.453777 -1.215104 11 6 0 -2.831940 -0.810569 -0.230739 12 1 0 -2.812518 -1.598483 -0.982782 13 1 0 -3.670420 -0.149569 -0.438497 14 1 0 -2.988099 -1.265498 0.747512 15 6 0 1.378310 0.252004 1.438639 16 1 0 2.347504 0.746987 1.405805 17 1 0 1.425806 -0.548524 2.175671 18 1 0 0.622845 0.957544 1.763734 19 8 0 1.246628 0.651153 -0.978375 20 8 0 0.715351 1.805831 -0.717839 21 8 0 -1.658077 0.979926 0.757768 22 1 0 -0.988922 1.639490 0.561747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088569 0.000000 3 H 1.771535 1.088688 0.000000 4 H 1.768421 1.088841 1.765975 0.000000 5 C 2.160482 1.517932 2.157426 2.141020 0.000000 6 C 3.458473 2.502656 2.765803 2.705734 1.533535 7 H 3.586086 2.526784 2.370658 2.690296 2.141416 8 H 3.814442 2.879449 3.343546 2.672977 2.122239 9 C 4.748186 3.890584 4.042250 4.224640 2.640883 10 H 4.873682 4.088606 4.029324 4.641633 2.921563 11 C 5.939868 4.964509 5.000999 5.068183 3.930089 12 H 6.001359 4.961820 4.788680 5.026748 4.203216 13 H 6.834896 5.904296 5.915695 6.093321 4.764186 14 H 6.165297 5.190010 5.383805 5.087761 4.198608 15 C 2.674539 2.497940 3.442897 2.813721 1.516698 16 H 2.478173 2.750145 3.699379 3.218983 2.150592 17 H 2.917656 2.690912 3.724970 2.566116 2.125752 18 H 3.709995 3.458470 4.300733 3.777949 2.176965 19 O 2.623766 2.332711 2.507609 3.302897 1.485522 20 O 3.736690 3.524301 3.795158 4.408769 2.340775 21 O 5.244580 4.569686 4.974608 4.900922 3.104467 22 H 4.931733 4.418097 4.856044 4.920068 2.903959 6 7 8 9 10 6 C 0.000000 7 H 1.091813 0.000000 8 H 1.092666 1.755193 0.000000 9 C 1.530328 2.123685 2.144706 0.000000 10 H 2.144253 2.420329 3.038614 1.093921 0.000000 11 C 2.495654 2.691876 2.674778 1.515227 2.133580 12 H 2.723408 2.462679 2.976092 2.160509 2.489181 13 H 3.443877 3.672548 3.691243 2.145218 2.453009 14 H 2.761379 3.094991 2.486604 2.148855 3.042491 15 C 2.559996 3.447706 2.648052 3.374746 3.864114 16 H 3.491922 4.266371 3.687110 4.288224 4.601429 17 H 2.846269 3.671189 2.513878 3.857996 4.540777 18 H 2.786783 3.826780 2.856149 3.103298 3.648761 19 O 2.465758 2.836164 3.376922 2.959725 2.687535 20 O 3.046256 3.651974 3.903033 2.941082 2.578491 21 O 2.461292 3.361473 2.749387 1.415956 2.055295 22 H 2.735963 3.656643 3.211399 1.922772 2.179838 11 12 13 14 15 11 C 0.000000 12 H 1.089382 0.000000 13 H 1.087719 1.769631 0.000000 14 H 1.090101 1.770769 1.765638 0.000000 15 C 4.652106 5.181758 5.401349 4.673970 0.000000 16 H 5.650743 6.150805 6.357725 5.740392 1.088771 17 H 4.897742 5.389029 5.741477 4.694278 1.089182 18 H 4.363449 5.087077 4.950520 4.360452 1.083606 19 O 4.396625 4.640857 5.010986 4.958341 2.453287 20 O 4.434647 4.909726 4.810052 5.029498 2.739396 21 O 2.358172 3.318199 2.599294 2.609788 3.195795 22 H 3.166630 4.024369 3.375152 3.531313 2.880598 16 17 18 19 20 16 H 0.000000 17 H 1.766513 0.000000 18 H 1.773949 1.755756 0.000000 19 O 2.627818 3.379251 2.828807 0.000000 20 O 2.880094 3.797385 2.624187 1.297465 0.000000 21 O 4.064344 3.722492 2.493005 3.399941 2.914223 22 H 3.555380 3.636353 2.123114 2.889026 2.137652 21 22 21 O 0.000000 22 H 0.959801 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.101958 -1.019075 -0.145070 2 6 0 2.093523 -1.410908 -0.265515 3 1 0 1.963367 -1.739571 -1.295214 4 1 0 1.975552 -2.273823 0.387966 5 6 0 1.058187 -0.361430 0.096140 6 6 0 -0.353035 -0.953041 -0.004740 7 1 0 -0.357520 -1.684702 -0.815116 8 1 0 -0.527793 -1.504143 0.922442 9 6 0 -1.537609 -0.014107 -0.243676 10 1 0 -1.416857 0.452395 -1.225744 11 6 0 -2.833156 -0.799870 -0.236757 12 1 0 -2.812853 -1.594037 -0.982169 13 1 0 -3.668933 -0.138308 -0.453424 14 1 0 -2.994582 -1.246248 0.744573 15 6 0 1.373175 0.264902 1.441080 16 1 0 2.343870 0.756926 1.408140 17 1 0 1.415424 -0.529621 2.184898 18 1 0 0.618355 0.975188 1.757217 19 8 0 1.252495 0.644375 -0.979675 20 8 0 0.723376 1.802630 -0.730888 21 8 0 -1.658361 0.995515 0.741725 22 1 0 -0.986574 1.651587 0.543009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3104067 1.1800607 1.0220630 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.0256763664 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.0105770362 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.51D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000250 0.000818 0.001367 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000590 -0.002488 -0.003881 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050277069 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000538410 0.000008909 -0.000021988 2 6 0.000392821 -0.000759273 0.000297658 3 1 0.000103981 -0.000225903 -0.000456592 4 1 0.000108069 -0.000422387 0.000131784 5 6 0.000976861 0.000922486 -0.001970428 6 6 -0.000103903 -0.000229367 -0.000193274 7 1 -0.000129065 -0.000354243 -0.000282480 8 1 -0.000135095 -0.000298728 0.000292815 9 6 -0.000405015 0.000064292 0.000811339 10 1 0.000028194 0.000252015 -0.000637678 11 6 -0.000447663 -0.000240550 -0.000433746 12 1 -0.000153287 -0.000340701 -0.000264480 13 1 -0.000509732 0.000148589 -0.000048705 14 1 -0.000181848 -0.000258867 0.000431284 15 6 -0.000118599 0.000063146 0.000569817 16 1 0.000369329 0.000340507 0.000185082 17 1 0.000061182 -0.000194896 0.000374463 18 1 -0.000056057 0.000341719 0.000423164 19 8 -0.000969933 0.000231908 0.001393351 20 8 -0.000105945 -0.000145728 -0.000566181 21 8 0.000392697 -0.000157217 -0.000477133 22 1 0.000344599 0.001254287 0.000441928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970428 RMS 0.000507642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001756964 RMS 0.000460969 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00359 0.00368 0.00393 0.00413 Eigenvalues --- 0.00970 0.01821 0.03097 0.04044 0.04485 Eigenvalues --- 0.04699 0.04947 0.05409 0.05561 0.05601 Eigenvalues --- 0.05743 0.05745 0.05888 0.06335 0.07206 Eigenvalues --- 0.07470 0.09296 0.13183 0.14164 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16020 0.16048 0.16293 0.16532 Eigenvalues --- 0.18085 0.20211 0.26193 0.27446 0.28038 Eigenvalues --- 0.29325 0.29656 0.30243 0.32308 0.33765 Eigenvalues --- 0.33841 0.33916 0.34069 0.34117 0.34169 Eigenvalues --- 0.34203 0.34214 0.34225 0.34278 0.34693 Eigenvalues --- 0.35872 0.41011 0.49734 0.52570 0.56517 RFO step: Lambda=-1.82936365D-04 EMin= 2.39060633D-03 Quartic linear search produced a step of 0.03547. Iteration 1 RMS(Cart)= 0.01647577 RMS(Int)= 0.00051904 Iteration 2 RMS(Cart)= 0.00052569 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05710 0.00050 0.00000 0.00071 0.00071 2.05781 R2 2.05732 0.00049 0.00000 0.00061 0.00061 2.05793 R3 2.05761 0.00041 0.00000 0.00029 0.00029 2.05790 R4 2.86848 0.00176 0.00004 0.00642 0.00647 2.87494 R5 2.89796 0.00128 0.00008 0.00622 0.00630 2.90426 R6 2.86614 0.00166 0.00005 0.00624 0.00629 2.87244 R7 2.80723 -0.00067 -0.00004 -0.00548 -0.00552 2.80171 R8 2.06323 0.00045 0.00000 0.00053 0.00053 2.06376 R9 2.06484 0.00042 0.00000 0.00042 0.00042 2.06526 R10 2.89190 0.00120 0.00006 0.00497 0.00503 2.89693 R11 2.06721 0.00068 0.00001 0.00174 0.00175 2.06896 R12 2.86336 0.00146 0.00003 0.00497 0.00500 2.86836 R13 2.67577 0.00069 -0.00001 -0.00052 -0.00053 2.67524 R14 2.05863 0.00042 0.00000 0.00036 0.00036 2.05900 R15 2.05549 0.00049 0.00000 0.00062 0.00062 2.05611 R16 2.05999 0.00052 0.00000 0.00073 0.00073 2.06072 R17 2.05748 0.00048 0.00000 0.00066 0.00066 2.05814 R18 2.05826 0.00040 0.00000 0.00022 0.00021 2.05847 R19 2.04772 0.00039 -0.00001 0.00001 -0.00001 2.04771 R20 2.45185 -0.00020 -0.00007 -0.00579 -0.00586 2.44599 R21 1.81376 0.00101 -0.00001 0.00006 0.00005 1.81381 A1 1.90082 -0.00021 -0.00001 -0.00165 -0.00166 1.89916 A2 1.89571 -0.00020 -0.00001 -0.00146 -0.00148 1.89424 A3 1.93546 0.00020 0.00002 0.00176 0.00177 1.93723 A4 1.89172 -0.00019 -0.00001 -0.00149 -0.00150 1.89021 A5 1.93106 0.00016 0.00000 0.00086 0.00087 1.93193 A6 1.90820 0.00022 0.00002 0.00185 0.00187 1.91007 A7 1.92332 0.00028 -0.00006 -0.00043 -0.00050 1.92283 A8 1.93385 -0.00036 -0.00008 -0.00353 -0.00361 1.93024 A9 1.77865 0.00046 0.00002 0.00678 0.00680 1.78545 A10 1.99189 0.00006 0.00002 -0.00173 -0.00171 1.99018 A11 1.91127 -0.00056 0.00004 -0.00319 -0.00314 1.90812 A12 1.91285 0.00017 0.00005 0.00303 0.00308 1.91593 A13 1.88718 0.00034 -0.00004 0.00106 0.00102 1.88820 A14 1.86078 0.00009 0.00000 0.00025 0.00025 1.86103 A15 2.07819 -0.00047 0.00014 0.00303 0.00317 2.08136 A16 1.86625 -0.00012 -0.00004 -0.00218 -0.00223 1.86402 A17 1.86721 -0.00002 -0.00005 -0.00172 -0.00177 1.86544 A18 1.89456 0.00020 -0.00002 -0.00097 -0.00100 1.89357 A19 1.89270 -0.00002 -0.00002 -0.00241 -0.00242 1.89028 A20 1.92086 0.00014 -0.00001 0.00134 0.00131 1.92217 A21 1.97669 -0.00013 0.00008 0.00315 0.00322 1.97990 A22 1.89613 -0.00016 -0.00006 -0.00422 -0.00428 1.89185 A23 1.90722 -0.00010 -0.00001 -0.00200 -0.00200 1.90521 A24 1.86886 0.00026 0.00001 0.00386 0.00386 1.87272 A25 1.93798 0.00017 0.00001 0.00154 0.00155 1.93953 A26 1.91842 0.00022 0.00003 0.00246 0.00249 1.92090 A27 1.92098 0.00009 -0.00001 -0.00027 -0.00028 1.92070 A28 1.89802 -0.00019 -0.00001 -0.00123 -0.00125 1.89677 A29 1.89676 -0.00014 -0.00001 -0.00121 -0.00122 1.89554 A30 1.89082 -0.00017 -0.00001 -0.00141 -0.00142 1.88939 A31 1.92298 0.00019 0.00001 0.00140 0.00140 1.92438 A32 1.88851 0.00010 -0.00001 0.00009 0.00008 1.88859 A33 1.96571 0.00046 0.00006 0.00483 0.00489 1.97060 A34 1.89202 -0.00016 -0.00002 -0.00186 -0.00188 1.89014 A35 1.91096 -0.00036 -0.00002 -0.00266 -0.00268 1.90828 A36 1.88172 -0.00025 -0.00003 -0.00208 -0.00211 1.87961 A37 1.99569 0.00102 0.00016 0.01122 0.01138 2.00707 A38 1.85836 0.00166 0.00011 0.01483 0.01494 1.87331 D1 -3.08744 -0.00011 0.00004 0.00384 0.00388 -3.08356 D2 -0.86603 -0.00010 -0.00003 -0.00140 -0.00142 -0.86745 D3 1.16798 0.00018 0.00001 0.00418 0.00419 1.17217 D4 1.08455 -0.00009 0.00004 0.00417 0.00421 1.08877 D5 -2.97722 -0.00007 -0.00003 -0.00107 -0.00109 -2.97831 D6 -0.94321 0.00021 0.00001 0.00451 0.00452 -0.93869 D7 -0.99762 -0.00009 0.00005 0.00431 0.00436 -0.99326 D8 1.22379 -0.00008 -0.00002 -0.00093 -0.00095 1.22285 D9 -3.02538 0.00020 0.00002 0.00465 0.00466 -3.02072 D10 -0.58261 -0.00018 -0.00023 -0.00623 -0.00647 -0.58907 D11 1.41879 -0.00011 -0.00030 -0.00812 -0.00843 1.41036 D12 -2.71632 -0.00010 -0.00023 -0.00704 -0.00728 -2.72360 D13 -2.77140 0.00004 -0.00010 0.00017 0.00007 -2.77132 D14 -0.77000 0.00011 -0.00017 -0.00172 -0.00189 -0.77189 D15 1.37807 0.00012 -0.00010 -0.00064 -0.00074 1.37733 D16 1.36033 0.00021 -0.00022 -0.00011 -0.00033 1.36000 D17 -2.92146 0.00028 -0.00029 -0.00200 -0.00229 -2.92376 D18 -0.77339 0.00029 -0.00022 -0.00092 -0.00114 -0.77453 D19 1.06468 0.00011 0.00010 0.00970 0.00980 1.07448 D20 -1.00103 0.00014 0.00012 0.01110 0.01122 -0.98981 D21 -3.07931 0.00011 0.00012 0.01068 0.01081 -3.06850 D22 -3.03529 0.00023 -0.00002 0.00490 0.00488 -3.03040 D23 1.18219 0.00026 0.00000 0.00630 0.00630 1.18849 D24 -0.89609 0.00023 0.00000 0.00589 0.00589 -0.89020 D25 -0.88468 -0.00034 0.00009 0.00181 0.00190 -0.88278 D26 -2.95039 -0.00031 0.00011 0.00320 0.00332 -2.94707 D27 1.25452 -0.00034 0.00011 0.00279 0.00291 1.25742 D28 -2.85846 -0.00014 0.00021 -0.07247 -0.07228 -2.93073 D29 1.38821 -0.00045 0.00025 -0.07406 -0.07381 1.31440 D30 -0.80926 -0.00025 0.00015 -0.07176 -0.07159 -0.88086 D31 1.12062 0.00010 -0.00040 0.00502 0.00461 1.12524 D32 -3.09060 -0.00001 -0.00049 -0.00076 -0.00126 -3.09186 D33 -0.99946 0.00033 -0.00043 0.00720 0.00677 -0.99269 D34 -1.02299 0.00000 -0.00041 0.00288 0.00247 -1.02052 D35 1.04897 -0.00011 -0.00050 -0.00291 -0.00341 1.04556 D36 3.14011 0.00023 -0.00044 0.00506 0.00463 -3.13845 D37 -3.03123 0.00005 -0.00032 0.00678 0.00645 -3.02477 D38 -0.95927 -0.00007 -0.00041 0.00099 0.00058 -0.95869 D39 1.13187 0.00027 -0.00035 0.00896 0.00861 1.14049 D40 -0.99418 0.00004 0.00006 0.00269 0.00275 -0.99143 D41 -3.09509 0.00002 0.00004 0.00162 0.00167 -3.09343 D42 1.10686 0.00004 0.00005 0.00200 0.00205 1.10891 D43 1.07568 0.00001 -0.00001 -0.00198 -0.00198 1.07369 D44 -1.02524 -0.00001 -0.00002 -0.00305 -0.00307 -1.02831 D45 -3.10647 0.00001 -0.00002 -0.00267 -0.00269 -3.10916 D46 3.13359 -0.00005 -0.00005 -0.00446 -0.00451 3.12909 D47 1.03268 -0.00008 -0.00006 -0.00553 -0.00559 1.02709 D48 -1.04855 -0.00005 -0.00006 -0.00515 -0.00521 -1.05376 D49 1.33940 -0.00007 0.00009 0.00324 0.00333 1.34273 D50 -0.77251 0.00011 0.00007 0.00564 0.00571 -0.76680 D51 -2.82318 0.00021 0.00014 0.00956 0.00970 -2.81348 Item Value Threshold Converged? Maximum Force 0.001757 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.115514 0.001800 NO RMS Displacement 0.016472 0.001200 NO Predicted change in Energy=-9.312609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.113657 -1.022997 -0.157001 2 6 0 2.103875 -1.411197 -0.281271 3 1 0 1.975098 -1.730662 -1.314373 4 1 0 1.985817 -2.281227 0.362950 5 6 0 1.066914 -0.361764 0.090107 6 6 0 -0.347274 -0.954658 -0.012391 7 1 0 -0.355662 -1.676487 -0.831879 8 1 0 -0.517090 -1.519384 0.907744 9 6 0 -1.538883 -0.015973 -0.233744 10 1 0 -1.424954 0.459182 -1.213509 11 6 0 -2.834321 -0.807033 -0.232764 12 1 0 -2.815101 -1.592990 -0.987132 13 1 0 -3.674678 -0.147209 -0.438381 14 1 0 -2.991363 -1.265948 0.743914 15 6 0 1.385467 0.248545 1.445294 16 1 0 2.353294 0.747198 1.416224 17 1 0 1.437344 -0.556390 2.177382 18 1 0 0.630360 0.949964 1.779988 19 8 0 1.251178 0.654537 -0.973511 20 8 0 0.654224 1.783175 -0.760907 21 8 0 -1.657431 0.987119 0.758169 22 1 0 -0.996498 1.656692 0.568153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088945 0.000000 3 H 1.771049 1.089010 0.000000 4 H 1.767913 1.088996 1.765403 0.000000 5 C 2.165052 1.521355 2.161307 2.145499 0.000000 6 C 3.464626 2.507760 2.773221 2.709979 1.536866 7 H 3.594257 2.534338 2.380794 2.697379 2.145292 8 H 3.816072 2.880090 3.345661 2.672405 2.125484 9 C 4.760895 3.901102 4.056597 4.232131 2.648514 10 H 4.889995 4.101221 4.045485 4.650637 2.929636 11 C 5.952380 4.975254 5.015325 5.075614 3.939815 12 H 6.013667 4.972687 4.803337 5.034403 4.212648 13 H 6.850378 5.917266 5.932509 6.102244 4.775775 14 H 6.175917 5.199380 5.396132 5.093942 4.208874 15 C 2.677837 2.500375 3.446837 2.816316 1.520028 16 H 2.487325 2.757239 3.706614 3.227350 2.154798 17 H 2.911545 2.686993 3.722963 2.562821 2.128806 18 H 3.716351 3.463396 4.309193 3.779663 2.183324 19 O 2.636217 2.339561 2.515835 3.308253 1.482600 20 O 3.779963 3.540558 3.794481 4.422167 2.344205 21 O 5.257508 4.580369 4.987688 4.910351 3.112530 22 H 4.959835 4.443622 4.883488 4.944039 2.925809 6 7 8 9 10 6 C 0.000000 7 H 1.092094 0.000000 8 H 1.092887 1.754147 0.000000 9 C 1.532990 2.124872 2.146462 0.000000 10 H 2.145465 2.418699 3.039515 1.094847 0.000000 11 C 2.501152 2.694187 2.679135 1.517872 2.133419 12 H 2.729058 2.465749 2.979401 2.164095 2.489009 13 H 3.450371 3.675514 3.696658 2.149586 2.455564 14 H 2.767689 3.098158 2.492609 2.151267 3.043224 15 C 2.564163 3.452940 2.652217 3.382449 3.874541 16 H 3.497188 4.273951 3.692566 4.295796 4.612331 17 H 2.852821 3.677654 2.521735 3.868269 4.552173 18 H 2.792127 3.833058 2.859218 3.113481 3.664178 19 O 2.463394 2.834725 3.375177 2.963322 2.693964 20 O 3.009817 3.604742 3.881142 2.885229 2.506149 21 O 2.465921 3.364171 2.757772 1.415676 2.054331 22 H 2.752757 3.671626 3.229955 1.932622 2.189046 11 12 13 14 15 11 C 0.000000 12 H 1.089573 0.000000 13 H 1.088047 1.769261 0.000000 14 H 1.090488 1.770465 1.765309 0.000000 15 C 4.662267 5.191601 5.413864 4.684257 0.000000 16 H 5.660931 6.161567 6.369927 5.750662 1.089123 17 H 4.911084 5.401109 5.756945 4.708689 1.089295 18 H 4.375183 5.098507 4.965713 4.370422 1.083603 19 O 4.401840 4.646094 5.019285 4.963563 2.456314 20 O 4.376991 4.846223 4.750768 4.985171 2.785162 21 O 2.363471 3.323136 2.605324 2.618375 3.205755 22 H 3.176319 4.035674 3.382280 3.542909 2.902759 16 17 18 19 20 16 H 0.000000 17 H 1.765692 0.000000 18 H 1.772551 1.754493 0.000000 19 O 2.633264 3.380700 2.838036 0.000000 20 O 2.949574 3.836715 2.674127 1.294364 0.000000 21 O 4.071426 3.738211 2.505890 3.401372 2.878375 22 H 3.573165 3.662095 2.148180 2.903978 2.123035 21 22 21 O 0.000000 22 H 0.959827 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.126670 -0.989051 -0.155338 2 6 0 2.120563 -1.385632 -0.282900 3 1 0 1.996085 -1.701326 -1.317687 4 1 0 2.009360 -2.259727 0.357025 5 6 0 1.073771 -0.347249 0.091944 6 6 0 -0.334932 -0.952220 -0.015399 7 1 0 -0.335739 -1.670197 -0.838306 8 1 0 -0.500997 -1.522796 0.901807 9 6 0 -1.534547 -0.023143 -0.234026 10 1 0 -1.423485 0.457652 -1.211366 11 6 0 -2.822885 -0.825703 -0.238659 12 1 0 -2.795605 -1.607869 -0.996711 13 1 0 -3.668800 -0.172420 -0.442363 14 1 0 -2.977199 -1.290628 0.735608 15 6 0 1.384975 0.259434 1.450462 16 1 0 2.348358 0.766818 1.425150 17 1 0 1.442997 -0.548472 2.178807 18 1 0 0.623179 0.952504 1.787383 19 8 0 1.250460 0.675688 -0.966585 20 8 0 0.643175 1.797944 -0.749503 21 8 0 -1.663419 0.974134 0.762451 22 1 0 -1.008214 1.650461 0.576560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3081504 1.1771805 1.0238920 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.7647161638 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.7496489906 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.54D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.004106 -0.002165 -0.006709 Ang= -0.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050206381 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000236217 0.000184724 0.000028441 2 6 -0.000310377 0.000715967 -0.000344318 3 1 -0.000043762 -0.000028484 -0.000285037 4 1 -0.000188385 -0.000009475 0.000263624 5 6 -0.001247326 0.000292605 -0.000012844 6 6 -0.000215388 -0.000042382 0.000443082 7 1 0.000129875 -0.000120539 -0.000261790 8 1 0.000002477 -0.000147401 0.000326801 9 6 0.000362415 0.001026609 -0.000772027 10 1 -0.000001823 -0.000108704 -0.000090933 11 6 0.000367257 0.000099678 0.000693315 12 1 0.000180440 -0.000136806 -0.000228721 13 1 -0.000067861 0.000292945 -0.000045047 14 1 -0.000175940 -0.000207385 0.000283631 15 6 0.000101921 0.000054046 -0.000485172 16 1 0.000329380 0.000104173 -0.000136962 17 1 0.000003922 -0.000189064 0.000264591 18 1 -0.000725080 0.000490249 -0.000206694 19 8 0.002224255 -0.002851071 -0.001354710 20 8 -0.000270515 0.002087066 0.001761887 21 8 -0.001333618 -0.001177421 0.001225742 22 1 0.000641915 -0.000329330 -0.001066858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851071 RMS 0.000738251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002230757 RMS 0.000577144 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= 7.07D-05 DEPred=-9.31D-05 R=-7.59D-01 Trust test=-7.59D-01 RLast= 1.34D-01 DXMaxT set to 5.94D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00243 0.00367 0.00387 0.00413 0.00730 Eigenvalues --- 0.01005 0.01761 0.03005 0.04045 0.04610 Eigenvalues --- 0.04674 0.04970 0.05400 0.05547 0.05593 Eigenvalues --- 0.05729 0.05732 0.05890 0.06233 0.07292 Eigenvalues --- 0.07962 0.09337 0.13185 0.14992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16028 0.16084 0.16496 0.17238 Eigenvalues --- 0.19540 0.20915 0.24336 0.27394 0.28183 Eigenvalues --- 0.29169 0.29681 0.30043 0.32760 0.33841 Eigenvalues --- 0.33911 0.33920 0.34078 0.34117 0.34168 Eigenvalues --- 0.34206 0.34220 0.34228 0.34279 0.34699 Eigenvalues --- 0.35546 0.40981 0.47357 0.52623 0.56504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.02680359D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35573 0.64427 Iteration 1 RMS(Cart)= 0.01886967 RMS(Int)= 0.00039454 Iteration 2 RMS(Cart)= 0.00038173 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00029 -0.00046 0.00098 0.00052 2.05833 R2 2.05793 0.00028 -0.00039 0.00094 0.00054 2.05847 R3 2.05790 0.00019 -0.00019 0.00065 0.00046 2.05837 R4 2.87494 -0.00072 -0.00417 0.00359 -0.00058 2.87436 R5 2.90426 0.00040 -0.00406 0.00353 -0.00052 2.90373 R6 2.87244 -0.00038 -0.00405 0.00352 -0.00054 2.87190 R7 2.80171 -0.00057 0.00356 -0.00369 -0.00013 2.80158 R8 2.06376 0.00027 -0.00034 0.00086 0.00052 2.06427 R9 2.06526 0.00035 -0.00027 0.00088 0.00061 2.06587 R10 2.89693 -0.00031 -0.00324 0.00227 -0.00097 2.89596 R11 2.06896 0.00003 -0.00113 0.00136 0.00024 2.06920 R12 2.86836 -0.00028 -0.00322 0.00312 -0.00010 2.86827 R13 2.67524 -0.00090 0.00034 -0.00034 0.00000 2.67524 R14 2.05900 0.00026 -0.00023 0.00075 0.00052 2.05951 R15 2.05611 0.00024 -0.00040 0.00089 0.00049 2.05660 R16 2.06072 0.00037 -0.00047 0.00110 0.00063 2.06135 R17 2.05814 0.00035 -0.00043 0.00098 0.00056 2.05870 R18 2.05847 0.00031 -0.00014 0.00074 0.00060 2.05907 R19 2.04771 0.00076 0.00000 0.00119 0.00120 2.04891 R20 2.44599 0.00223 0.00378 -0.00122 0.00255 2.44855 R21 1.81381 0.00043 -0.00003 0.00087 0.00084 1.81465 A1 1.89916 0.00004 0.00107 -0.00095 0.00012 1.89928 A2 1.89424 0.00018 0.00095 -0.00065 0.00030 1.89454 A3 1.93723 -0.00005 -0.00114 0.00091 -0.00024 1.93699 A4 1.89021 0.00018 0.00097 -0.00053 0.00044 1.89065 A5 1.93193 0.00003 -0.00056 0.00076 0.00020 1.93213 A6 1.91007 -0.00036 -0.00120 0.00041 -0.00080 1.90927 A7 1.92283 -0.00067 0.00032 0.00063 0.00095 1.92378 A8 1.93024 0.00101 0.00233 0.00007 0.00240 1.93264 A9 1.78545 -0.00064 -0.00438 0.00314 -0.00124 1.78421 A10 1.99018 -0.00037 0.00110 -0.00222 -0.00111 1.98907 A11 1.90812 0.00161 0.00203 0.00048 0.00250 1.91062 A12 1.91593 -0.00095 -0.00199 -0.00154 -0.00352 1.91241 A13 1.88820 -0.00049 -0.00065 0.00190 0.00124 1.88944 A14 1.86103 -0.00045 -0.00016 -0.00076 -0.00093 1.86010 A15 2.08136 0.00136 -0.00204 0.00003 -0.00201 2.07935 A16 1.86402 0.00022 0.00143 -0.00067 0.00076 1.86478 A17 1.86544 -0.00023 0.00114 0.00052 0.00166 1.86710 A18 1.89357 -0.00049 0.00064 -0.00111 -0.00047 1.89310 A19 1.89028 0.00010 0.00156 -0.00058 0.00098 1.89126 A20 1.92217 -0.00011 -0.00085 0.00070 -0.00014 1.92203 A21 1.97990 -0.00010 -0.00207 -0.00077 -0.00283 1.97707 A22 1.89185 0.00014 0.00276 -0.00085 0.00190 1.89376 A23 1.90521 0.00022 0.00129 -0.00017 0.00112 1.90633 A24 1.87272 -0.00024 -0.00249 0.00165 -0.00083 1.87189 A25 1.93953 -0.00027 -0.00100 0.00040 -0.00060 1.93893 A26 1.92090 -0.00027 -0.00160 0.00073 -0.00087 1.92004 A27 1.92070 0.00030 0.00018 0.00076 0.00095 1.92165 A28 1.89677 0.00021 0.00080 -0.00056 0.00024 1.89701 A29 1.89554 0.00002 0.00078 -0.00059 0.00020 1.89574 A30 1.88939 0.00001 0.00092 -0.00081 0.00011 1.88950 A31 1.92438 -0.00010 -0.00090 0.00067 -0.00023 1.92415 A32 1.88859 0.00027 -0.00005 0.00099 0.00094 1.88953 A33 1.97060 -0.00069 -0.00315 0.00089 -0.00226 1.96834 A34 1.89014 0.00002 0.00121 -0.00061 0.00060 1.89074 A35 1.90828 0.00032 0.00173 -0.00149 0.00024 1.90853 A36 1.87961 0.00022 0.00136 -0.00052 0.00084 1.88045 A37 2.00707 -0.00218 -0.00733 0.00191 -0.00542 2.00165 A38 1.87331 -0.00221 -0.00963 0.00502 -0.00461 1.86870 D1 -3.08356 0.00051 -0.00250 0.00259 0.00009 -3.08347 D2 -0.86745 0.00027 0.00092 0.00023 0.00114 -0.86631 D3 1.17217 -0.00073 -0.00270 0.00016 -0.00254 1.16963 D4 1.08877 0.00047 -0.00271 0.00268 -0.00004 1.08873 D5 -2.97831 0.00024 0.00070 0.00032 0.00102 -2.97729 D6 -0.93869 -0.00076 -0.00291 0.00024 -0.00266 -0.94136 D7 -0.99326 0.00046 -0.00281 0.00261 -0.00019 -0.99346 D8 1.22285 0.00022 0.00061 0.00025 0.00086 1.22371 D9 -3.02072 -0.00077 -0.00300 0.00018 -0.00282 -3.02354 D10 -0.58907 0.00031 0.00417 -0.00879 -0.00463 -0.59370 D11 1.41036 0.00011 0.00543 -0.00904 -0.00361 1.40675 D12 -2.72360 0.00004 0.00469 -0.01118 -0.00649 -2.73009 D13 -2.77132 -0.00021 -0.00005 -0.00769 -0.00774 -2.77907 D14 -0.77189 -0.00041 0.00122 -0.00794 -0.00673 -0.77862 D15 1.37733 -0.00048 0.00048 -0.01008 -0.00960 1.36773 D16 1.36000 0.00006 0.00021 -0.00447 -0.00426 1.35574 D17 -2.92376 -0.00014 0.00148 -0.00472 -0.00324 -2.92700 D18 -0.77453 -0.00021 0.00074 -0.00686 -0.00612 -0.78065 D19 1.07448 -0.00006 -0.00631 0.00236 -0.00395 1.07053 D20 -0.98981 -0.00019 -0.00723 0.00212 -0.00510 -0.99492 D21 -3.06850 -0.00022 -0.00696 0.00156 -0.00540 -3.07390 D22 -3.03040 -0.00043 -0.00314 0.00155 -0.00160 -3.03200 D23 1.18849 -0.00056 -0.00406 0.00131 -0.00275 1.18574 D24 -0.89020 -0.00059 -0.00380 0.00075 -0.00305 -0.89325 D25 -0.88278 0.00069 -0.00122 -0.00059 -0.00181 -0.88460 D26 -2.94707 0.00056 -0.00214 -0.00083 -0.00297 -2.95004 D27 1.25742 0.00053 -0.00187 -0.00139 -0.00326 1.25416 D28 -2.93073 0.00070 0.04657 0.02054 0.06711 -2.86362 D29 1.31440 0.00111 0.04756 0.01804 0.06560 1.37999 D30 -0.88086 0.00111 0.04613 0.02158 0.06770 -0.81315 D31 1.12524 0.00010 -0.00297 0.02098 0.01801 1.14325 D32 -3.09186 0.00027 0.00081 0.02001 0.02082 -3.07104 D33 -0.99269 -0.00018 -0.00436 0.02211 0.01774 -0.97494 D34 -1.02052 -0.00002 -0.00159 0.01793 0.01634 -1.00418 D35 1.04556 0.00015 0.00219 0.01696 0.01915 1.06472 D36 -3.13845 -0.00030 -0.00298 0.01906 0.01608 -3.12237 D37 -3.02477 0.00007 -0.00416 0.01899 0.01484 -3.00994 D38 -0.95869 0.00024 -0.00037 0.01802 0.01765 -0.94104 D39 1.14049 -0.00021 -0.00555 0.02012 0.01457 1.15506 D40 -0.99143 -0.00021 -0.00177 -0.00099 -0.00277 -0.99419 D41 -3.09343 -0.00012 -0.00107 -0.00103 -0.00211 -3.09553 D42 1.10891 -0.00016 -0.00132 -0.00097 -0.00229 1.10662 D43 1.07369 -0.00007 0.00128 -0.00180 -0.00052 1.07317 D44 -1.02831 0.00002 0.00198 -0.00184 0.00014 -1.02817 D45 -3.10916 -0.00002 0.00173 -0.00177 -0.00004 -3.10920 D46 3.12909 0.00014 0.00290 -0.00156 0.00135 3.13044 D47 1.02709 0.00023 0.00360 -0.00159 0.00201 1.02910 D48 -1.05376 0.00019 0.00336 -0.00153 0.00183 -1.05193 D49 1.34273 0.00021 -0.00214 0.00188 -0.00026 1.34246 D50 -0.76680 0.00000 -0.00368 0.00325 -0.00043 -0.76723 D51 -2.81348 -0.00016 -0.00625 0.00343 -0.00282 -2.81630 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.113355 0.001800 NO RMS Displacement 0.018891 0.001200 NO Predicted change in Energy=-1.310080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.113302 -1.016654 -0.152690 2 6 0 2.105302 -1.408496 -0.282295 3 1 0 1.982487 -1.727282 -1.316635 4 1 0 1.986769 -2.279516 0.360916 5 6 0 1.063205 -0.363386 0.085626 6 6 0 -0.348740 -0.959679 -0.023696 7 1 0 -0.354289 -1.677428 -0.847148 8 1 0 -0.518753 -1.529021 0.893939 9 6 0 -1.540489 -0.020907 -0.240330 10 1 0 -1.435624 0.448252 -1.224127 11 6 0 -2.837182 -0.809507 -0.218461 12 1 0 -2.827991 -1.600298 -0.968348 13 1 0 -3.678362 -0.148675 -0.418786 14 1 0 -2.984252 -1.262058 0.763099 15 6 0 1.371235 0.249297 1.441855 16 1 0 2.338893 0.749228 1.418675 17 1 0 1.417965 -0.553874 2.176696 18 1 0 0.611874 0.951336 1.767553 19 8 0 1.252687 0.655685 -0.974320 20 8 0 0.714209 1.806641 -0.720905 21 8 0 -1.645465 0.987179 0.748043 22 1 0 -0.982805 1.651657 0.544401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089221 0.000000 3 H 1.771583 1.089298 0.000000 4 H 1.768527 1.089241 1.766114 0.000000 5 C 2.164821 1.521048 2.161395 2.144833 0.000000 6 C 3.464912 2.508112 2.774080 2.710073 1.536589 7 H 3.597649 2.537907 2.383993 2.702310 2.146174 8 H 3.814417 2.878145 3.343972 2.669269 2.124774 9 C 4.759933 3.901148 4.059742 4.231354 2.646273 10 H 4.897617 4.107641 4.052775 4.654659 2.935704 11 C 5.954452 4.979057 5.027674 5.076131 3.937577 12 H 6.025354 4.984459 4.824740 5.040852 4.216896 13 H 6.852072 5.920856 5.945026 6.102632 4.773152 14 H 6.170822 5.197869 5.404648 5.089992 4.201010 15 C 2.679553 2.501964 3.448154 2.818193 1.519744 16 H 2.487415 2.757469 3.707027 3.227404 2.154602 17 H 2.917939 2.692479 3.728128 2.568742 2.129486 18 H 3.717184 3.464247 4.308804 3.782509 2.181988 19 O 2.633189 2.338096 2.515616 3.307134 1.482530 20 O 3.748268 3.530527 3.801584 4.414343 2.341220 21 O 5.241425 4.568272 4.979281 4.900438 3.098341 22 H 4.938007 4.425422 4.865557 4.930128 2.908097 6 7 8 9 10 6 C 0.000000 7 H 1.092367 0.000000 8 H 1.093210 1.755123 0.000000 9 C 1.532478 2.125878 2.145907 0.000000 10 H 2.145838 2.414521 3.039155 1.094972 0.000000 11 C 2.500567 2.704310 2.670253 1.517822 2.134874 12 H 2.729367 2.477870 2.967452 2.163827 2.490113 13 H 3.449667 3.683753 3.689407 2.149109 2.456577 14 H 2.767020 3.111612 2.483359 2.152156 3.045074 15 C 2.562768 3.453873 2.652298 3.373558 3.876275 16 H 3.496308 4.275026 3.692141 4.288941 4.617572 17 H 2.850903 3.680610 2.519376 3.857268 4.551134 18 H 2.789863 3.831518 2.862462 3.099922 3.659985 19 O 2.465290 2.835835 3.376586 2.966201 2.707849 20 O 3.044419 3.646418 3.905708 2.941861 2.592342 21 O 2.463197 3.363317 2.760802 1.415676 2.055221 22 H 2.746607 3.662546 3.233300 1.929840 2.186532 11 12 13 14 15 11 C 0.000000 12 H 1.089846 0.000000 13 H 1.088307 1.769847 0.000000 14 H 1.090822 1.771083 1.765860 0.000000 15 C 4.646342 5.183009 5.396183 4.659953 0.000000 16 H 5.648153 6.157503 6.355301 5.728082 1.089418 17 H 4.889622 5.386505 5.733520 4.677530 1.089614 18 H 4.352104 5.082190 4.939253 4.340525 1.084236 19 O 4.409665 4.662770 5.027012 4.964676 2.452979 20 O 4.439489 4.920939 4.817594 5.029691 2.744911 21 O 2.362711 3.322560 2.604673 2.617564 3.182189 22 H 3.174587 4.033401 3.381560 3.541659 2.883321 16 17 18 19 20 16 H 0.000000 17 H 1.766572 0.000000 18 H 1.773460 1.755801 0.000000 19 O 2.629643 3.379238 2.831239 0.000000 20 O 2.887132 3.803077 2.633333 1.295715 0.000000 21 O 4.047405 3.714902 2.477148 3.387582 2.897825 22 H 3.551396 3.645881 2.128274 2.880260 2.122469 21 22 21 O 0.000000 22 H 0.960270 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.110555 -1.018867 -0.134066 2 6 0 2.102477 -1.409557 -0.266512 3 1 0 1.983794 -1.732697 -1.299983 4 1 0 1.979531 -2.277526 0.379987 5 6 0 1.060531 -0.361057 0.092073 6 6 0 -0.351931 -0.955417 -0.021021 7 1 0 -0.354993 -1.676783 -0.841318 8 1 0 -0.527078 -1.520411 0.898334 9 6 0 -1.541066 -0.015578 -0.247189 10 1 0 -1.430940 0.449053 -1.232560 11 6 0 -2.839204 -0.801861 -0.227725 12 1 0 -2.827984 -1.595968 -0.974070 13 1 0 -3.678326 -0.140485 -0.434770 14 1 0 -2.991495 -1.249821 0.755144 15 6 0 1.363478 0.257081 1.446971 16 1 0 2.332093 0.755253 1.425975 17 1 0 1.405495 -0.542916 2.185548 18 1 0 0.603863 0.961846 1.766126 19 8 0 1.256567 0.653001 -0.971484 20 8 0 0.718935 1.805981 -0.725588 21 8 0 -1.648774 0.997039 0.736246 22 1 0 -0.984053 1.659480 0.532683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3082740 1.1793878 1.0201285 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.7223329056 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.7072434984 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.52D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.002406 0.002489 0.006382 Ang= 0.83 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050314491 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026675 0.000116820 0.000019130 2 6 -0.000286711 0.000223771 -0.000054564 3 1 -0.000031979 0.000000313 -0.000122429 4 1 -0.000083661 -0.000020050 0.000084498 5 6 -0.000116025 0.000292098 0.000295742 6 6 0.000011939 -0.000187402 0.000197073 7 1 0.000080404 -0.000055277 -0.000101427 8 1 0.000130528 -0.000085037 0.000105876 9 6 0.000267139 0.000513632 -0.000213958 10 1 0.000060358 0.000008586 -0.000115233 11 6 0.000215914 0.000148948 0.000179895 12 1 0.000098781 -0.000070407 -0.000094974 13 1 -0.000021293 0.000115032 -0.000038152 14 1 -0.000005013 -0.000029136 0.000077717 15 6 0.000031925 -0.000169585 0.000216281 16 1 0.000130095 -0.000003428 -0.000081963 17 1 0.000027196 -0.000110442 0.000062448 18 1 -0.000002678 -0.000087418 -0.000081530 19 8 0.000652664 -0.001250244 -0.000636792 20 8 -0.000651229 0.000991813 0.000222522 21 8 -0.000865838 -0.000359480 0.000328159 22 1 0.000330806 0.000016895 -0.000248319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250244 RMS 0.000306057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191223 RMS 0.000183032 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.08D-04 DEPred=-1.31D-04 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 9.9835D-02 3.8814D-01 Trust test= 8.25D-01 RLast= 1.29D-01 DXMaxT set to 9.98D-02 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00307 0.00368 0.00387 0.00414 0.00825 Eigenvalues --- 0.01060 0.01823 0.03134 0.04040 0.04607 Eigenvalues --- 0.04717 0.05016 0.05411 0.05548 0.05597 Eigenvalues --- 0.05732 0.05734 0.05889 0.06726 0.07466 Eigenvalues --- 0.08176 0.09374 0.13181 0.15798 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16002 0.16078 0.16298 0.16784 0.17607 Eigenvalues --- 0.19595 0.21083 0.24879 0.27394 0.28594 Eigenvalues --- 0.29289 0.29553 0.29982 0.32345 0.33786 Eigenvalues --- 0.33850 0.33935 0.34058 0.34119 0.34171 Eigenvalues --- 0.34202 0.34210 0.34227 0.34275 0.34424 Eigenvalues --- 0.35609 0.41356 0.47998 0.52751 0.58326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.01171608D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54537 0.15346 0.30117 Iteration 1 RMS(Cart)= 0.00872589 RMS(Int)= 0.00002199 Iteration 2 RMS(Cart)= 0.00005085 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 0.00007 -0.00045 0.00075 0.00029 2.05862 R2 2.05847 0.00012 -0.00043 0.00081 0.00038 2.05885 R3 2.05837 0.00008 -0.00030 0.00062 0.00032 2.05869 R4 2.87436 -0.00046 -0.00168 0.00076 -0.00093 2.87344 R5 2.90373 -0.00030 -0.00166 0.00105 -0.00061 2.90312 R6 2.87190 -0.00001 -0.00165 0.00155 -0.00010 2.87180 R7 2.80158 0.00012 0.00172 -0.00090 0.00082 2.80240 R8 2.06427 0.00011 -0.00039 0.00076 0.00037 2.06464 R9 2.06587 0.00011 -0.00040 0.00079 0.00039 2.06625 R10 2.89596 0.00017 -0.00108 0.00135 0.00028 2.89624 R11 2.06920 0.00011 -0.00063 0.00089 0.00025 2.06945 R12 2.86827 -0.00033 -0.00146 0.00089 -0.00057 2.86769 R13 2.67524 -0.00015 0.00016 -0.00001 0.00015 2.67539 R14 2.05951 0.00012 -0.00034 0.00073 0.00039 2.05990 R15 2.05660 0.00009 -0.00041 0.00075 0.00034 2.05695 R16 2.06135 0.00008 -0.00051 0.00084 0.00033 2.06169 R17 2.05870 0.00012 -0.00045 0.00083 0.00038 2.05908 R18 2.05907 0.00012 -0.00034 0.00075 0.00042 2.05949 R19 2.04891 -0.00008 -0.00054 0.00072 0.00017 2.04908 R20 2.44855 0.00119 0.00060 0.00157 0.00217 2.45072 R21 1.81465 0.00030 -0.00040 0.00110 0.00070 1.81535 A1 1.89928 0.00006 0.00045 -0.00023 0.00022 1.89949 A2 1.89454 0.00011 0.00031 0.00008 0.00038 1.89492 A3 1.93699 -0.00011 -0.00043 -0.00005 -0.00047 1.93652 A4 1.89065 0.00007 0.00025 0.00011 0.00037 1.89102 A5 1.93213 0.00000 -0.00035 0.00039 0.00004 1.93217 A6 1.90927 -0.00011 -0.00020 -0.00030 -0.00050 1.90877 A7 1.92378 -0.00002 -0.00028 -0.00032 -0.00060 1.92317 A8 1.93264 -0.00015 0.00000 0.00002 0.00002 1.93266 A9 1.78421 -0.00008 -0.00148 -0.00003 -0.00152 1.78269 A10 1.98907 0.00016 0.00102 0.00001 0.00103 1.99010 A11 1.91062 -0.00021 -0.00019 -0.00019 -0.00038 1.91024 A12 1.91241 0.00028 0.00067 0.00052 0.00119 1.91360 A13 1.88944 -0.00008 -0.00087 -0.00052 -0.00139 1.88805 A14 1.86010 0.00005 0.00035 0.00034 0.00068 1.86078 A15 2.07935 -0.00020 -0.00004 -0.00078 -0.00082 2.07853 A16 1.86478 -0.00002 0.00032 0.00003 0.00035 1.86514 A17 1.86710 0.00006 -0.00022 -0.00028 -0.00050 1.86660 A18 1.89310 0.00020 0.00051 0.00128 0.00179 1.89489 A19 1.89126 -0.00009 0.00028 -0.00018 0.00010 1.89136 A20 1.92203 -0.00010 -0.00033 -0.00028 -0.00061 1.92142 A21 1.97707 0.00032 0.00032 0.00022 0.00054 1.97761 A22 1.89376 0.00009 0.00042 0.00001 0.00043 1.89419 A23 1.90633 0.00006 0.00010 0.00091 0.00100 1.90733 A24 1.87189 -0.00028 -0.00079 -0.00067 -0.00145 1.87043 A25 1.93893 -0.00012 -0.00019 -0.00038 -0.00057 1.93836 A26 1.92004 -0.00009 -0.00035 -0.00020 -0.00055 1.91948 A27 1.92165 0.00003 -0.00034 0.00071 0.00036 1.92201 A28 1.89701 0.00010 0.00027 0.00002 0.00028 1.89729 A29 1.89574 0.00005 0.00028 -0.00003 0.00024 1.89598 A30 1.88950 0.00005 0.00038 -0.00012 0.00026 1.88976 A31 1.92415 -0.00011 -0.00032 -0.00015 -0.00047 1.92368 A32 1.88953 0.00000 -0.00045 0.00064 0.00019 1.88972 A33 1.96834 -0.00009 -0.00045 -0.00028 -0.00073 1.96761 A34 1.89074 0.00004 0.00029 -0.00011 0.00018 1.89093 A35 1.90853 0.00012 0.00070 -0.00020 0.00050 1.90903 A36 1.88045 0.00005 0.00025 0.00012 0.00038 1.88083 A37 2.00165 -0.00015 -0.00096 -0.00075 -0.00172 1.99993 A38 1.86870 -0.00052 -0.00240 -0.00061 -0.00301 1.86568 D1 -3.08347 -0.00012 -0.00121 0.00022 -0.00099 -3.08446 D2 -0.86631 -0.00004 -0.00009 0.00001 -0.00009 -0.86639 D3 1.16963 0.00017 -0.00011 0.00059 0.00048 1.17011 D4 1.08873 -0.00012 -0.00125 0.00028 -0.00097 1.08776 D5 -2.97729 -0.00004 -0.00013 0.00007 -0.00007 -2.97736 D6 -0.94136 0.00017 -0.00015 0.00065 0.00050 -0.94085 D7 -0.99346 -0.00013 -0.00122 0.00009 -0.00113 -0.99459 D8 1.22371 -0.00005 -0.00010 -0.00012 -0.00023 1.22348 D9 -3.02354 0.00016 -0.00012 0.00046 0.00034 -3.02320 D10 -0.59370 0.00004 0.00405 0.00360 0.00765 -0.58605 D11 1.40675 0.00000 0.00418 0.00355 0.00773 1.41448 D12 -2.73009 0.00017 0.00514 0.00501 0.01015 -2.71994 D13 -2.77907 0.00013 0.00350 0.00382 0.00732 -2.77175 D14 -0.77862 0.00009 0.00363 0.00378 0.00741 -0.77122 D15 1.36773 0.00026 0.00459 0.00523 0.00982 1.37755 D16 1.35574 -0.00018 0.00204 0.00328 0.00532 1.36106 D17 -2.92700 -0.00022 0.00217 0.00324 0.00541 -2.92160 D18 -0.78065 -0.00005 0.00313 0.00470 0.00782 -0.77283 D19 1.07053 0.00000 -0.00115 0.00036 -0.00079 1.06973 D20 -0.99492 0.00001 -0.00106 0.00020 -0.00086 -0.99577 D21 -3.07390 0.00000 -0.00080 -0.00021 -0.00100 -3.07491 D22 -3.03200 -0.00003 -0.00074 -0.00005 -0.00079 -3.03279 D23 1.18574 -0.00001 -0.00065 -0.00021 -0.00085 1.18489 D24 -0.89325 -0.00002 -0.00039 -0.00061 -0.00100 -0.89425 D25 -0.88460 0.00002 0.00025 0.00011 0.00036 -0.88424 D26 -2.95004 0.00004 0.00035 -0.00006 0.00029 -2.94974 D27 1.25416 0.00002 0.00061 -0.00046 0.00015 1.25431 D28 -2.86362 -0.00014 -0.00874 0.00171 -0.00703 -2.87065 D29 1.37999 0.00002 -0.00759 0.00218 -0.00541 1.37458 D30 -0.81315 -0.00023 -0.00922 0.00194 -0.00728 -0.82043 D31 1.14325 -0.00010 -0.00958 -0.00480 -0.01437 1.12888 D32 -3.07104 -0.00010 -0.00909 -0.00505 -0.01414 -3.08518 D33 -0.97494 -0.00032 -0.01011 -0.00596 -0.01607 -0.99101 D34 -1.00418 0.00010 -0.00817 -0.00328 -0.01146 -1.01564 D35 1.06472 0.00010 -0.00768 -0.00354 -0.01123 1.05349 D36 -3.12237 -0.00012 -0.00870 -0.00445 -0.01315 -3.13553 D37 -3.00994 -0.00001 -0.00869 -0.00381 -0.01250 -3.02243 D38 -0.94104 -0.00001 -0.00820 -0.00407 -0.01226 -0.95330 D39 1.15506 -0.00023 -0.00922 -0.00497 -0.01419 1.14087 D40 -0.99419 0.00009 0.00043 0.00032 0.00075 -0.99345 D41 -3.09553 0.00011 0.00046 0.00067 0.00112 -3.09441 D42 1.10662 0.00009 0.00042 0.00050 0.00092 1.10754 D43 1.07317 -0.00002 0.00084 -0.00006 0.00077 1.07394 D44 -1.02817 0.00000 0.00086 0.00029 0.00115 -1.02702 D45 -3.10920 -0.00002 0.00083 0.00012 0.00095 -3.10825 D46 3.13044 -0.00006 0.00074 0.00065 0.00139 3.13183 D47 1.02910 -0.00004 0.00077 0.00100 0.00177 1.03087 D48 -1.05193 -0.00006 0.00074 0.00083 0.00157 -1.05036 D49 1.34246 0.00004 -0.00088 0.00023 -0.00065 1.34181 D50 -0.76723 -0.00009 -0.00152 -0.00033 -0.00185 -0.76908 D51 -2.81630 -0.00007 -0.00164 -0.00045 -0.00209 -2.81839 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.029239 0.001800 NO RMS Displacement 0.008732 0.001200 NO Predicted change in Energy=-1.346489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.110624 -1.016981 -0.161141 2 6 0 2.101701 -1.408819 -0.284744 3 1 0 1.972681 -1.728374 -1.318304 4 1 0 1.986062 -2.279123 0.360251 5 6 0 1.062729 -0.363146 0.088348 6 6 0 -0.349603 -0.958946 -0.013900 7 1 0 -0.355905 -1.682330 -0.832659 8 1 0 -0.518963 -1.521873 0.908046 9 6 0 -1.540014 -0.020013 -0.238113 10 1 0 -1.427662 0.451153 -1.220273 11 6 0 -2.835893 -0.809597 -0.227432 12 1 0 -2.819440 -1.599579 -0.978346 13 1 0 -3.675741 -0.148776 -0.434258 14 1 0 -2.990867 -1.263378 0.752540 15 6 0 1.378935 0.250272 1.442303 16 1 0 2.347341 0.748860 1.412927 17 1 0 1.428592 -0.552348 2.177879 18 1 0 0.621915 0.953680 1.770791 19 8 0 1.247846 0.653738 -0.975074 20 8 0 0.704071 1.803702 -0.722585 21 8 0 -1.654942 0.985168 0.752223 22 1 0 -0.989491 1.649205 0.554583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089377 0.000000 3 H 1.772011 1.089499 0.000000 4 H 1.769037 1.089413 1.766650 0.000000 5 C 2.164167 1.520557 2.161141 2.144165 0.000000 6 C 3.463845 2.506917 2.772453 2.708909 1.536267 7 H 3.593111 2.532754 2.379135 2.695182 2.145000 8 H 3.817326 2.881564 3.347771 2.673697 2.125160 9 C 4.756921 3.897825 4.052695 4.230227 2.645484 10 H 4.886023 4.097696 4.040084 4.648223 2.928758 11 C 5.950502 4.974152 5.015630 5.075049 3.936787 12 H 6.014391 4.973439 4.805891 5.034528 4.211632 13 H 6.847125 5.915142 5.931386 6.101282 4.772020 14 H 6.174441 5.199169 5.398280 5.094649 4.205142 15 C 2.678752 2.501533 3.447975 2.817318 1.519691 16 H 2.485656 2.756449 3.706304 3.226040 2.154366 17 H 2.918241 2.692792 3.728588 2.568325 2.129740 18 H 3.716119 3.463581 4.308190 3.781737 2.181505 19 O 2.631298 2.336614 2.513494 3.306014 1.482965 20 O 3.750062 3.530632 3.799976 4.414237 2.341255 21 O 5.249138 4.573712 4.980968 4.905726 3.105546 22 H 4.942849 4.428482 4.867259 4.931880 2.911793 6 7 8 9 10 6 C 0.000000 7 H 1.092561 0.000000 8 H 1.093414 1.755674 0.000000 9 C 1.532626 2.125770 2.147512 0.000000 10 H 2.146142 2.418813 3.041103 1.095107 0.000000 11 C 2.499908 2.697834 2.676716 1.517518 2.135027 12 H 2.727757 2.469226 2.976022 2.163309 2.490196 13 H 3.449097 3.678563 3.694919 2.148577 2.455930 14 H 2.767018 3.103451 2.490243 2.152284 3.045524 15 C 2.563315 3.452546 2.651027 3.378922 3.873842 16 H 3.496562 4.273276 3.691454 4.292858 4.612269 17 H 2.851526 3.677585 2.519013 3.864326 4.551114 18 H 2.790539 3.831793 2.859072 3.107685 3.660569 19 O 2.465045 2.837166 3.376542 2.961285 2.694347 20 O 3.040508 3.645283 3.900541 2.931990 2.573202 21 O 2.463825 3.363762 2.756807 1.415755 2.056105 22 H 2.745011 3.664014 3.225224 1.928142 2.185735 11 12 13 14 15 11 C 0.000000 12 H 1.090053 0.000000 13 H 1.088489 1.770343 0.000000 14 H 1.090999 1.771549 1.766318 0.000000 15 C 4.655761 5.187277 5.406521 4.675691 0.000000 16 H 5.655571 6.158651 6.363597 5.742968 1.089616 17 H 4.902809 5.394834 5.748074 4.697742 1.089834 18 H 4.365601 5.091150 4.954543 4.359401 1.084328 19 O 4.401959 4.649759 5.017790 4.962527 2.454319 20 O 4.427850 4.905392 4.803962 5.023499 2.748695 21 O 2.361260 3.321422 2.603304 2.615465 3.196982 22 H 3.172768 4.031524 3.380307 3.539468 2.890416 16 17 18 19 20 16 H 0.000000 17 H 1.767030 0.000000 18 H 1.774011 1.756295 0.000000 19 O 2.630682 3.380595 2.832230 0.000000 20 O 2.893690 3.806388 2.635567 1.296865 0.000000 21 O 4.063329 3.728892 2.494504 3.394050 2.899999 22 H 3.561155 3.650898 2.135310 2.887296 2.126777 21 22 21 O 0.000000 22 H 0.960641 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.111381 -1.013989 -0.145609 2 6 0 2.102803 -1.406489 -0.269928 3 1 0 1.976958 -1.732396 -1.301895 4 1 0 1.985065 -2.272791 0.380057 5 6 0 1.062794 -0.358441 0.093485 6 6 0 -0.349280 -0.954730 -0.009476 7 1 0 -0.353120 -1.683146 -0.823777 8 1 0 -0.521565 -1.511949 0.915392 9 6 0 -1.538885 -0.017088 -0.243166 10 1 0 -1.423432 0.448006 -1.227858 11 6 0 -2.834879 -0.806472 -0.231644 12 1 0 -2.816182 -1.601069 -0.977622 13 1 0 -3.674007 -0.146861 -0.445146 14 1 0 -2.992946 -1.254191 0.750619 15 6 0 1.374861 0.263281 1.444610 16 1 0 2.343410 0.761589 1.415170 17 1 0 1.422146 -0.534796 2.185268 18 1 0 0.616903 0.968769 1.766404 19 8 0 1.251324 0.651853 -0.975603 20 8 0 0.706895 1.803401 -0.731895 21 8 0 -1.656776 0.994188 0.740595 22 1 0 -0.990642 1.656933 0.540934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3080565 1.1785807 1.0206826 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.6768335315 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6617455448 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.52D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000948 -0.000858 -0.001099 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050327147 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020104 -0.000001700 -0.000005611 2 6 0.000008078 -0.000007158 0.000045317 3 1 -0.000006133 0.000028215 0.000027845 4 1 -0.000001674 0.000020101 -0.000015369 5 6 0.000090221 0.000236158 -0.000195204 6 6 -0.000080221 -0.000112293 0.000024990 7 1 0.000004939 0.000023332 0.000016229 8 1 -0.000018320 0.000048870 -0.000047569 9 6 -0.000002415 0.000032710 0.000071814 10 1 -0.000002631 -0.000037380 0.000039100 11 6 -0.000001758 -0.000032299 -0.000011780 12 1 -0.000006419 0.000014861 0.000009250 13 1 0.000021997 -0.000010330 0.000008900 14 1 0.000023939 0.000023198 -0.000041155 15 6 -0.000013498 -0.000078882 0.000045457 16 1 -0.000029698 -0.000004540 -0.000011015 17 1 0.000000588 0.000010407 -0.000050777 18 1 -0.000007498 -0.000010047 -0.000040184 19 8 0.000073722 -0.000294409 0.000127774 20 8 -0.000091794 0.000189463 0.000004730 21 8 0.000065993 -0.000006154 -0.000038983 22 1 -0.000007314 -0.000032124 0.000036241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294409 RMS 0.000069803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000203296 RMS 0.000042598 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -1.27D-05 DEPred=-1.35D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 1.6790D-01 1.4542D-01 Trust test= 9.40D-01 RLast= 4.85D-02 DXMaxT set to 1.45D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00328 0.00368 0.00387 0.00416 0.00824 Eigenvalues --- 0.01051 0.01831 0.03229 0.03997 0.04607 Eigenvalues --- 0.04713 0.05002 0.05410 0.05551 0.05602 Eigenvalues --- 0.05734 0.05740 0.05890 0.06708 0.07491 Eigenvalues --- 0.08213 0.09405 0.13185 0.15727 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16022 0.16080 0.16250 0.16670 0.17916 Eigenvalues --- 0.19636 0.21223 0.24047 0.27401 0.28677 Eigenvalues --- 0.29497 0.29921 0.30639 0.33211 0.33831 Eigenvalues --- 0.33927 0.33940 0.34107 0.34138 0.34175 Eigenvalues --- 0.34209 0.34218 0.34250 0.34287 0.34709 Eigenvalues --- 0.35645 0.41390 0.48466 0.52367 0.56305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.62993823D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87180 0.06630 0.02387 0.03803 Iteration 1 RMS(Cart)= 0.00111659 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 -0.00002 -0.00010 0.00005 -0.00004 2.05858 R2 2.05885 -0.00004 -0.00011 0.00003 -0.00008 2.05878 R3 2.05869 -0.00002 -0.00008 0.00003 -0.00005 2.05865 R4 2.87344 -0.00005 -0.00009 -0.00009 -0.00018 2.87326 R5 2.90312 0.00003 -0.00013 0.00031 0.00018 2.90331 R6 2.87180 -0.00010 -0.00019 0.00000 -0.00019 2.87161 R7 2.80240 -0.00017 0.00011 -0.00067 -0.00055 2.80185 R8 2.06464 -0.00003 -0.00010 0.00004 -0.00006 2.06458 R9 2.06625 -0.00006 -0.00010 -0.00004 -0.00014 2.06611 R10 2.89624 -0.00010 -0.00017 0.00000 -0.00017 2.89608 R11 2.06945 -0.00005 -0.00011 -0.00001 -0.00012 2.06933 R12 2.86769 -0.00003 -0.00011 0.00001 -0.00010 2.86759 R13 2.67539 -0.00004 0.00000 -0.00014 -0.00014 2.67525 R14 2.05990 -0.00002 -0.00010 0.00006 -0.00004 2.05986 R15 2.05695 -0.00002 -0.00010 0.00005 -0.00005 2.05690 R16 2.06169 -0.00005 -0.00011 0.00000 -0.00011 2.06158 R17 2.05908 -0.00003 -0.00011 0.00006 -0.00005 2.05903 R18 2.05949 -0.00004 -0.00010 0.00000 -0.00010 2.05938 R19 2.04908 -0.00001 -0.00010 0.00002 -0.00008 2.04901 R20 2.45072 0.00020 -0.00021 0.00051 0.00030 2.45102 R21 1.81535 -0.00003 -0.00014 0.00009 -0.00005 1.81530 A1 1.89949 0.00001 0.00003 0.00000 0.00003 1.89952 A2 1.89492 0.00000 -0.00001 0.00008 0.00007 1.89499 A3 1.93652 0.00000 0.00001 0.00000 0.00001 1.93653 A4 1.89102 0.00001 -0.00002 0.00008 0.00007 1.89108 A5 1.93217 -0.00002 -0.00005 -0.00010 -0.00015 1.93202 A6 1.90877 0.00000 0.00004 -0.00006 -0.00002 1.90875 A7 1.92317 0.00004 0.00004 -0.00016 -0.00012 1.92305 A8 1.93266 0.00000 -0.00001 -0.00036 -0.00038 1.93228 A9 1.78269 -0.00002 0.00001 0.00008 0.00010 1.78279 A10 1.99010 -0.00007 0.00000 -0.00030 -0.00029 1.98981 A11 1.91024 0.00002 0.00001 0.00039 0.00040 1.91064 A12 1.91360 0.00003 -0.00005 0.00041 0.00036 1.91396 A13 1.88805 0.00004 0.00006 0.00008 0.00014 1.88819 A14 1.86078 0.00007 -0.00004 0.00006 0.00002 1.86081 A15 2.07853 -0.00015 0.00011 -0.00035 -0.00024 2.07829 A16 1.86514 -0.00001 -0.00001 0.00015 0.00014 1.86528 A17 1.86660 0.00007 0.00003 0.00024 0.00026 1.86687 A18 1.89489 0.00000 -0.00016 -0.00013 -0.00029 1.89460 A19 1.89136 0.00000 0.00002 -0.00010 -0.00008 1.89128 A20 1.92142 0.00003 0.00004 -0.00003 0.00000 1.92142 A21 1.97761 -0.00007 -0.00002 -0.00003 -0.00005 1.97756 A22 1.89419 -0.00002 -0.00001 -0.00009 -0.00010 1.89409 A23 1.90733 0.00002 -0.00012 0.00021 0.00009 1.90742 A24 1.87043 0.00004 0.00009 0.00006 0.00015 1.87058 A25 1.93836 0.00002 0.00005 0.00002 0.00007 1.93843 A26 1.91948 -0.00001 0.00003 -0.00008 -0.00004 1.91944 A27 1.92201 -0.00003 -0.00009 -0.00004 -0.00014 1.92187 A28 1.89729 0.00000 0.00000 0.00004 0.00004 1.89733 A29 1.89598 0.00001 0.00000 0.00005 0.00005 1.89604 A30 1.88976 0.00001 0.00001 0.00001 0.00003 1.88979 A31 1.92368 0.00000 0.00002 -0.00008 -0.00006 1.92363 A32 1.88972 -0.00002 -0.00009 -0.00001 -0.00010 1.88962 A33 1.96761 -0.00005 0.00005 -0.00022 -0.00017 1.96744 A34 1.89093 0.00002 0.00001 0.00012 0.00013 1.89106 A35 1.90903 0.00002 0.00002 0.00002 0.00005 1.90907 A36 1.88083 0.00004 -0.00002 0.00019 0.00017 1.88099 A37 1.99993 0.00009 0.00012 0.00013 0.00025 2.00018 A38 1.86568 0.00002 0.00010 -0.00018 -0.00007 1.86561 D1 -3.08446 0.00003 -0.00003 0.00046 0.00043 -3.08403 D2 -0.86639 -0.00003 -0.00001 -0.00032 -0.00033 -0.86672 D3 1.17011 0.00000 -0.00006 0.00004 -0.00003 1.17009 D4 1.08776 0.00003 -0.00003 0.00052 0.00049 1.08824 D5 -2.97736 -0.00003 -0.00001 -0.00026 -0.00027 -2.97763 D6 -0.94085 0.00000 -0.00007 0.00010 0.00003 -0.94082 D7 -0.99459 0.00003 -0.00001 0.00052 0.00051 -0.99408 D8 1.22348 -0.00003 0.00001 -0.00026 -0.00025 1.22323 D9 -3.02320 0.00000 -0.00005 0.00010 0.00005 -3.02315 D10 -0.58605 -0.00003 -0.00045 -0.00119 -0.00164 -0.58769 D11 1.41448 0.00000 -0.00045 -0.00095 -0.00139 1.41309 D12 -2.71994 -0.00005 -0.00062 -0.00132 -0.00194 -2.72187 D13 -2.77175 -0.00001 -0.00046 -0.00035 -0.00081 -2.77256 D14 -0.77122 0.00002 -0.00046 -0.00010 -0.00057 -0.77178 D15 1.37755 -0.00003 -0.00064 -0.00048 -0.00111 1.37644 D16 1.36106 -0.00002 -0.00041 -0.00097 -0.00137 1.35969 D17 -2.92160 0.00001 -0.00040 -0.00072 -0.00113 -2.92272 D18 -0.77283 -0.00004 -0.00058 -0.00109 -0.00167 -0.77450 D19 1.06973 0.00001 -0.00003 0.00087 0.00085 1.07058 D20 -0.99577 0.00000 0.00000 0.00078 0.00078 -0.99499 D21 -3.07491 0.00000 0.00005 0.00069 0.00074 -3.07416 D22 -3.03279 0.00001 0.00001 0.00013 0.00015 -3.03264 D23 1.18489 0.00000 0.00004 0.00004 0.00008 1.18497 D24 -0.89425 0.00000 0.00009 -0.00005 0.00005 -0.89420 D25 -0.88424 0.00001 -0.00001 0.00074 0.00074 -0.88350 D26 -2.94974 0.00000 0.00002 0.00065 0.00067 -2.94907 D27 1.25431 0.00000 0.00007 0.00056 0.00063 1.25494 D28 -2.87065 0.00000 -0.00050 -0.00075 -0.00126 -2.87190 D29 1.37458 -0.00005 -0.00056 -0.00077 -0.00133 1.37325 D30 -0.82043 0.00000 -0.00053 -0.00095 -0.00148 -0.82192 D31 1.12888 0.00000 0.00055 0.00070 0.00125 1.13013 D32 -3.08518 0.00000 0.00057 0.00051 0.00108 -3.08410 D33 -0.99101 0.00002 0.00070 0.00053 0.00123 -0.98978 D34 -1.01564 0.00000 0.00036 0.00065 0.00101 -1.01463 D35 1.05349 -0.00001 0.00038 0.00045 0.00084 1.05433 D36 -3.13553 0.00002 0.00052 0.00048 0.00099 -3.13453 D37 -3.02243 -0.00002 0.00044 0.00041 0.00085 -3.02158 D38 -0.95330 -0.00003 0.00046 0.00022 0.00068 -0.95262 D39 1.14087 0.00000 0.00059 0.00024 0.00083 1.14170 D40 -0.99345 -0.00002 -0.00003 -0.00032 -0.00035 -0.99380 D41 -3.09441 -0.00002 -0.00008 -0.00033 -0.00041 -3.09482 D42 1.10754 -0.00002 -0.00005 -0.00027 -0.00033 1.10721 D43 1.07394 -0.00001 0.00001 -0.00052 -0.00051 1.07344 D44 -1.02702 -0.00001 -0.00004 -0.00053 -0.00057 -1.02758 D45 -3.10825 -0.00001 -0.00002 -0.00047 -0.00049 -3.10874 D46 3.13183 0.00002 -0.00009 -0.00029 -0.00038 3.13145 D47 1.03087 0.00002 -0.00014 -0.00030 -0.00044 1.03043 D48 -1.05036 0.00003 -0.00012 -0.00025 -0.00036 -1.05073 D49 1.34181 -0.00003 -0.00003 -0.00019 -0.00022 1.34159 D50 -0.76908 0.00000 0.00005 -0.00019 -0.00014 -0.76923 D51 -2.81839 -0.00001 0.00007 -0.00022 -0.00015 -2.81853 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003964 0.001800 NO RMS Displacement 0.001117 0.001200 YES Predicted change in Energy=-4.347805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.110791 -1.016883 -0.159629 2 6 0 2.101975 -1.408684 -0.284029 3 1 0 1.973791 -1.728373 -1.317608 4 1 0 1.985636 -2.278799 0.361054 5 6 0 1.062790 -0.362912 0.087802 6 6 0 -0.349465 -0.959046 -0.015023 7 1 0 -0.355705 -1.681678 -0.834406 8 1 0 -0.518786 -1.522638 0.906435 9 6 0 -1.539879 -0.019960 -0.237961 10 1 0 -1.428234 0.451380 -1.220048 11 6 0 -2.835785 -0.809386 -0.226632 12 1 0 -2.820179 -1.598852 -0.978078 13 1 0 -3.675711 -0.148298 -0.432160 14 1 0 -2.989773 -1.263731 0.753167 15 6 0 1.377989 0.250172 1.442029 16 1 0 2.346170 0.749177 1.413262 17 1 0 1.427534 -0.552687 2.177272 18 1 0 0.620461 0.953152 1.770130 19 8 0 1.248809 0.653556 -0.975452 20 8 0 0.703610 1.803376 -0.724575 21 8 0 -1.653790 0.984883 0.752732 22 1 0 -0.988276 1.648724 0.554783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089354 0.000000 3 H 1.771978 1.089458 0.000000 4 H 1.769043 1.089388 1.766640 0.000000 5 C 2.164072 1.520461 2.160922 2.144046 0.000000 6 C 3.463758 2.506810 2.772383 2.708482 1.536363 7 H 3.593588 2.533305 2.379541 2.695841 2.145166 8 H 3.816557 2.880725 3.346884 2.672330 2.125207 9 C 4.756966 3.897920 4.053417 4.229708 2.645302 10 H 4.887027 4.098578 4.041610 4.648469 2.928948 11 C 5.950572 4.974327 5.016651 5.074510 3.936635 12 H 6.015392 4.974482 4.807723 5.035023 4.212017 13 H 6.847285 5.915418 5.932750 6.100744 4.771772 14 H 6.173411 5.198334 5.398237 5.093016 4.204456 15 C 2.678308 2.501046 3.447494 2.816635 1.519590 16 H 2.485478 2.756228 3.706019 3.225797 2.154217 17 H 2.917180 2.691765 3.727576 2.567019 2.129539 18 H 3.715743 3.463050 4.307691 3.780834 2.181263 19 O 2.631142 2.336406 2.513217 3.305733 1.482673 20 O 3.750672 3.530840 3.799776 4.414332 2.341318 21 O 5.247923 4.572724 4.980703 4.904126 3.104591 22 H 4.941477 4.427302 4.866670 4.930225 2.910605 6 7 8 9 10 6 C 0.000000 7 H 1.092531 0.000000 8 H 1.093339 1.755682 0.000000 9 C 1.532538 2.125870 2.147165 0.000000 10 H 2.145957 2.418465 3.040686 1.095043 0.000000 11 C 2.499794 2.698348 2.676015 1.517463 2.134855 12 H 2.727866 2.470047 2.975502 2.163294 2.489882 13 H 3.448946 3.679061 3.694161 2.148479 2.455918 14 H 2.766618 3.103768 2.489237 2.152090 3.045257 15 C 2.563066 3.452520 2.650938 3.377765 3.873245 16 H 3.496351 4.273312 3.691339 4.291793 4.611846 17 H 2.851142 3.677603 2.518728 3.862990 4.550312 18 H 2.789988 3.831297 2.858914 3.105873 3.659247 19 O 2.465236 2.836843 3.376642 2.962145 2.695786 20 O 3.040297 3.644148 3.900873 2.931653 2.572575 21 O 2.463650 3.363715 2.756722 1.415683 2.056054 22 H 2.744673 3.663546 3.225154 1.928008 2.185685 11 12 13 14 15 11 C 0.000000 12 H 1.090033 0.000000 13 H 1.088464 1.770330 0.000000 14 H 1.090939 1.771519 1.766268 0.000000 15 C 4.654352 5.186562 5.404743 4.673733 0.000000 16 H 5.654293 6.158158 6.361925 5.741063 1.089590 17 H 4.901075 5.393863 5.745935 4.695344 1.089779 18 H 4.363398 5.089536 4.951805 4.356900 1.084288 19 O 4.402823 4.650808 5.018868 4.962831 2.454306 20 O 4.427391 4.904743 4.803435 5.023141 2.749801 21 O 2.361285 3.321423 2.603120 2.615552 3.194779 22 H 3.172728 4.031412 3.380185 3.539455 2.888316 16 17 18 19 20 16 H 0.000000 17 H 1.767046 0.000000 18 H 1.773987 1.756326 0.000000 19 O 2.630456 3.380330 2.832454 0.000000 20 O 2.894769 3.807337 2.636920 1.297022 0.000000 21 O 4.060977 3.726659 2.491651 3.394330 2.899948 22 H 3.558750 3.648948 2.132821 2.887305 2.126770 21 22 21 O 0.000000 22 H 0.960613 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.111463 -1.013634 -0.143939 2 6 0 2.103039 -1.406008 -0.269707 3 1 0 1.978334 -1.731100 -1.302027 4 1 0 1.984433 -2.272722 0.379527 5 6 0 1.062693 -0.358226 0.093109 6 6 0 -0.349258 -0.954788 -0.011382 7 1 0 -0.352784 -1.681702 -0.826984 8 1 0 -0.521756 -1.513530 0.912437 9 6 0 -1.538824 -0.016795 -0.243276 10 1 0 -1.423804 0.449384 -1.227435 11 6 0 -2.834833 -0.806056 -0.232209 12 1 0 -2.816748 -1.599450 -0.979450 13 1 0 -3.673996 -0.145993 -0.444047 14 1 0 -2.992185 -1.255250 0.749430 15 6 0 1.373352 0.261923 1.445167 16 1 0 2.341670 0.760700 1.417072 17 1 0 1.420328 -0.537076 2.184771 18 1 0 0.614779 0.966668 1.767008 19 8 0 1.252412 0.652643 -0.974818 20 8 0 0.706469 1.803802 -0.731822 21 8 0 -1.656004 0.993233 0.741746 22 1 0 -0.989762 1.655980 0.542580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3081552 1.1786878 1.0208995 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.7026138940 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6875249825 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.52D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000361 0.000102 -0.000005 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050327779 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005162 -0.000000299 -0.000005223 2 6 0.000017563 -0.000026412 -0.000010282 3 1 0.000007091 0.000003334 0.000001234 4 1 0.000002481 0.000009967 -0.000011683 5 6 0.000021566 0.000109876 -0.000109141 6 6 -0.000027953 -0.000030144 0.000011727 7 1 0.000004226 0.000013596 0.000002703 8 1 0.000009209 0.000011050 -0.000010141 9 6 -0.000003374 0.000006971 0.000012058 10 1 0.000001673 0.000002990 0.000005078 11 6 -0.000008332 -0.000013594 -0.000007885 12 1 -0.000000374 0.000006655 0.000002877 13 1 0.000004946 -0.000005682 0.000002895 14 1 0.000002774 -0.000000463 -0.000008549 15 6 -0.000006784 0.000008224 0.000033802 16 1 -0.000008384 -0.000001787 0.000000220 17 1 0.000000012 0.000004836 -0.000017287 18 1 0.000000684 0.000000058 0.000001849 19 8 0.000020409 -0.000152688 0.000072348 20 8 -0.000040725 0.000058466 0.000035284 21 8 0.000011422 -0.000003791 -0.000014468 22 1 -0.000002965 -0.000001159 0.000012584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152688 RMS 0.000031740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000143331 RMS 0.000017322 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -6.32D-07 DEPred=-4.35D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.22D-03 DXMaxT set to 1.45D-01 ITU= 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00348 0.00368 0.00384 0.00415 0.00807 Eigenvalues --- 0.01068 0.01791 0.03256 0.03820 0.04596 Eigenvalues --- 0.04710 0.05005 0.05411 0.05553 0.05602 Eigenvalues --- 0.05734 0.05742 0.05896 0.06754 0.07492 Eigenvalues --- 0.08231 0.09434 0.13160 0.15860 0.15866 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16051 0.16089 0.16431 0.16660 0.17883 Eigenvalues --- 0.19559 0.21104 0.21266 0.27442 0.28526 Eigenvalues --- 0.29479 0.29857 0.31940 0.33663 0.33762 Eigenvalues --- 0.33838 0.34011 0.34060 0.34120 0.34187 Eigenvalues --- 0.34205 0.34227 0.34232 0.34294 0.35086 Eigenvalues --- 0.37438 0.41365 0.46902 0.51455 0.54111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.52914632D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16790 -0.12946 -0.01844 -0.00572 -0.01428 Iteration 1 RMS(Cart)= 0.00039482 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 -0.00001 0.00002 -0.00004 -0.00002 2.05856 R2 2.05878 0.00000 0.00002 -0.00004 -0.00002 2.05876 R3 2.05865 -0.00001 0.00002 -0.00006 -0.00004 2.05860 R4 2.87326 0.00003 0.00001 0.00011 0.00012 2.87338 R5 2.90331 0.00001 0.00009 0.00005 0.00014 2.90344 R6 2.87161 0.00002 0.00004 0.00005 0.00009 2.87170 R7 2.80185 -0.00014 -0.00014 -0.00059 -0.00074 2.80111 R8 2.06458 -0.00001 0.00002 -0.00006 -0.00004 2.06454 R9 2.06611 -0.00001 0.00001 -0.00007 -0.00006 2.06605 R10 2.89608 0.00000 0.00004 -0.00003 0.00001 2.89609 R11 2.06933 0.00000 0.00002 -0.00003 -0.00001 2.06932 R12 2.86759 0.00001 0.00003 0.00000 0.00003 2.86762 R13 2.67525 -0.00001 -0.00002 -0.00007 -0.00009 2.67516 R14 2.05986 -0.00001 0.00002 -0.00005 -0.00003 2.05984 R15 2.05690 -0.00001 0.00002 -0.00004 -0.00002 2.05688 R16 2.06158 -0.00001 0.00002 -0.00005 -0.00003 2.06154 R17 2.05903 -0.00001 0.00003 -0.00004 -0.00002 2.05901 R18 2.05938 -0.00002 0.00001 -0.00008 -0.00007 2.05931 R19 2.04901 0.00000 0.00002 -0.00002 -0.00001 2.04900 R20 2.45102 0.00007 0.00010 0.00007 0.00017 2.45119 R21 1.81530 0.00000 0.00004 -0.00004 -0.00001 1.81529 A1 1.89952 -0.00001 -0.00001 -0.00003 -0.00004 1.89948 A2 1.89499 0.00000 0.00001 0.00000 0.00001 1.89500 A3 1.93653 0.00000 0.00000 0.00001 0.00002 1.93655 A4 1.89108 0.00000 0.00001 -0.00002 0.00000 1.89108 A5 1.93202 0.00001 -0.00001 0.00005 0.00004 1.93206 A6 1.90875 0.00000 -0.00001 -0.00001 -0.00002 1.90873 A7 1.92305 0.00000 -0.00003 0.00001 -0.00003 1.92302 A8 1.93228 0.00001 -0.00007 0.00008 0.00001 1.93229 A9 1.78279 0.00000 0.00003 0.00011 0.00014 1.78293 A10 1.98981 -0.00001 -0.00006 -0.00011 -0.00017 1.98964 A11 1.91064 0.00000 0.00006 0.00001 0.00007 1.91071 A12 1.91396 0.00000 0.00008 -0.00007 0.00001 1.91397 A13 1.88819 0.00000 0.00001 -0.00005 -0.00004 1.88815 A14 1.86081 0.00000 0.00002 -0.00002 0.00000 1.86081 A15 2.07829 -0.00002 -0.00007 -0.00005 -0.00012 2.07817 A16 1.86528 0.00000 0.00002 0.00009 0.00011 1.86539 A17 1.86687 0.00001 0.00003 0.00000 0.00003 1.86690 A18 1.89460 0.00001 0.00000 0.00004 0.00004 1.89464 A19 1.89128 0.00000 -0.00002 -0.00005 -0.00007 1.89120 A20 1.92142 0.00000 -0.00001 0.00002 0.00001 1.92143 A21 1.97756 -0.00001 0.00000 0.00001 0.00002 1.97758 A22 1.89409 0.00000 -0.00002 -0.00003 -0.00006 1.89403 A23 1.90742 0.00000 0.00005 -0.00004 0.00000 1.90742 A24 1.87058 0.00001 0.00001 0.00009 0.00010 1.87068 A25 1.93843 0.00000 0.00000 0.00002 0.00002 1.93845 A26 1.91944 0.00000 -0.00001 0.00000 -0.00001 1.91943 A27 1.92187 0.00000 0.00001 -0.00003 -0.00002 1.92185 A28 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A29 1.89604 0.00000 0.00001 0.00001 0.00001 1.89605 A30 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A31 1.92363 0.00000 -0.00001 -0.00002 -0.00003 1.92359 A32 1.88962 -0.00001 0.00001 -0.00008 -0.00007 1.88956 A33 1.96744 0.00000 -0.00003 0.00004 0.00001 1.96745 A34 1.89106 0.00000 0.00001 0.00003 0.00004 1.89110 A35 1.90907 0.00000 -0.00001 -0.00002 -0.00002 1.90905 A36 1.88099 0.00000 0.00003 0.00005 0.00008 1.88107 A37 2.00018 -0.00005 0.00003 -0.00016 -0.00013 2.00005 A38 1.86561 0.00001 -0.00001 0.00010 0.00010 1.86571 D1 -3.08403 0.00000 0.00009 0.00004 0.00013 -3.08390 D2 -0.86672 0.00000 -0.00006 -0.00004 -0.00010 -0.86682 D3 1.17009 0.00000 0.00002 -0.00003 0.00000 1.17009 D4 1.08824 0.00000 0.00010 0.00004 0.00015 1.08839 D5 -2.97763 0.00000 -0.00004 -0.00004 -0.00008 -2.97771 D6 -0.94082 0.00000 0.00004 -0.00003 0.00001 -0.94081 D7 -0.99408 0.00000 0.00010 0.00004 0.00014 -0.99394 D8 1.22323 0.00000 -0.00005 -0.00004 -0.00009 1.22314 D9 -3.02315 0.00000 0.00003 -0.00003 0.00000 -3.02315 D10 -0.58769 0.00000 -0.00017 0.00009 -0.00008 -0.58776 D11 1.41309 0.00000 -0.00013 0.00016 0.00003 1.41312 D12 -2.72187 0.00000 -0.00017 0.00017 0.00000 -2.72187 D13 -2.77256 -0.00001 -0.00001 0.00007 0.00006 -2.77250 D14 -0.77178 0.00000 0.00003 0.00014 0.00017 -0.77161 D15 1.37644 -0.00001 -0.00001 0.00015 0.00014 1.37658 D16 1.35969 0.00000 -0.00012 0.00022 0.00011 1.35979 D17 -2.92272 0.00001 -0.00008 0.00030 0.00022 -2.92251 D18 -0.77450 0.00001 -0.00012 0.00031 0.00019 -0.77432 D19 1.07058 0.00000 0.00017 0.00018 0.00035 1.07093 D20 -0.99499 0.00000 0.00016 0.00020 0.00036 -0.99463 D21 -3.07416 0.00000 0.00013 0.00017 0.00030 -3.07386 D22 -3.03264 0.00000 0.00003 0.00016 0.00019 -3.03245 D23 1.18497 0.00000 0.00002 0.00019 0.00020 1.18517 D24 -0.89420 0.00000 -0.00001 0.00015 0.00015 -0.89406 D25 -0.88350 -0.00001 0.00013 0.00005 0.00017 -0.88333 D26 -2.94907 0.00000 0.00011 0.00007 0.00018 -2.94889 D27 1.25494 -0.00001 0.00009 0.00004 0.00013 1.25507 D28 -2.87190 0.00000 -0.00017 0.00011 -0.00006 -2.87197 D29 1.37325 -0.00001 -0.00017 0.00004 -0.00013 1.37312 D30 -0.82192 0.00001 -0.00020 0.00022 0.00002 -0.82189 D31 1.13013 0.00000 0.00008 -0.00073 -0.00065 1.12948 D32 -3.08410 0.00000 0.00004 -0.00079 -0.00075 -3.08485 D33 -0.98978 0.00000 0.00004 -0.00065 -0.00061 -0.99039 D34 -1.01463 0.00000 0.00009 -0.00063 -0.00054 -1.01517 D35 1.05433 0.00000 0.00004 -0.00069 -0.00064 1.05369 D36 -3.13453 0.00001 0.00005 -0.00055 -0.00050 -3.13503 D37 -3.02158 -0.00001 0.00005 -0.00075 -0.00070 -3.02228 D38 -0.95262 -0.00001 0.00000 -0.00081 -0.00081 -0.95343 D39 1.14170 0.00000 0.00001 -0.00067 -0.00066 1.14104 D40 -0.99380 0.00000 -0.00005 -0.00009 -0.00014 -0.99393 D41 -3.09482 0.00000 -0.00004 -0.00010 -0.00015 -3.09496 D42 1.10721 0.00000 -0.00004 -0.00009 -0.00012 1.10709 D43 1.07344 0.00000 -0.00009 -0.00016 -0.00025 1.07318 D44 -1.02758 0.00000 -0.00009 -0.00017 -0.00026 -1.02785 D45 -3.10874 0.00000 -0.00008 -0.00015 -0.00024 -3.10898 D46 3.13145 0.00000 -0.00005 -0.00018 -0.00023 3.13122 D47 1.03043 0.00000 -0.00005 -0.00019 -0.00024 1.03019 D48 -1.05073 0.00000 -0.00004 -0.00018 -0.00021 -1.05094 D49 1.34159 -0.00001 -0.00002 -0.00016 -0.00018 1.34141 D50 -0.76923 0.00000 -0.00002 -0.00008 -0.00010 -0.76932 D51 -2.81853 0.00000 -0.00002 -0.00006 -0.00008 -2.81862 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-7.844341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5205 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5196 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4827 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5325 -DE/DX = 0.0 ! ! R11 R(9,10) 1.095 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5175 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4157 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0909 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0843 -DE/DX = 0.0 ! ! R20 R(19,20) 1.297 -DE/DX = 0.0001 ! ! R21 R(21,22) 0.9606 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8347 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.575 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.955 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3511 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6966 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3633 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1825 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7117 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1463 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.0077 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.4718 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.6616 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1853 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.6164 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.0771 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8727 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.9636 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.5525 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.3622 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.0894 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.3058 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5231 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.287 -DE/DX = 0.0 ! ! A24 A(11,9,21) 107.1764 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.0637 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.9756 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.1151 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.709 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.6349 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.2772 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2157 -DE/DX = 0.0 ! ! A32 A(5,15,17) 108.2674 -DE/DX = 0.0 ! ! A33 A(5,15,18) 112.726 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3496 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.3818 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7731 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.6019 -DE/DX = 0.0 ! ! A38 A(9,21,22) 106.8915 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -176.702 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -49.6594 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 67.0412 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 62.3517 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -170.6057 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -53.9051 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -56.9567 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 70.0859 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -173.2136 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -33.6719 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 80.9641 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -155.9519 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -158.8558 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -44.2198 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 78.8642 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 77.9042 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -167.4597 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -44.3758 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 61.3397 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -57.0088 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -176.1366 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -173.7577 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 67.8937 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -51.234 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -50.6209 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -168.9694 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 71.9028 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -164.548 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 78.6815 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -47.0923 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 64.7515 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.706 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -56.7101 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -58.134 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 60.4086 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.5956 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -173.1239 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -54.5813 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 65.4145 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -56.9403 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -177.3199 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 63.4385 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 61.5033 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -58.8762 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -178.1178 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 179.4189 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.0393 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.2023 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 76.8675 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -44.0735 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -161.49 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.110791 -1.016883 -0.159629 2 6 0 2.101975 -1.408684 -0.284029 3 1 0 1.973791 -1.728373 -1.317608 4 1 0 1.985636 -2.278799 0.361054 5 6 0 1.062790 -0.362912 0.087802 6 6 0 -0.349465 -0.959046 -0.015023 7 1 0 -0.355705 -1.681678 -0.834406 8 1 0 -0.518786 -1.522638 0.906435 9 6 0 -1.539879 -0.019960 -0.237961 10 1 0 -1.428234 0.451380 -1.220048 11 6 0 -2.835785 -0.809386 -0.226632 12 1 0 -2.820179 -1.598852 -0.978078 13 1 0 -3.675711 -0.148298 -0.432160 14 1 0 -2.989773 -1.263731 0.753167 15 6 0 1.377989 0.250172 1.442029 16 1 0 2.346170 0.749177 1.413262 17 1 0 1.427534 -0.552687 2.177272 18 1 0 0.620461 0.953152 1.770130 19 8 0 1.248809 0.653556 -0.975452 20 8 0 0.703610 1.803376 -0.724575 21 8 0 -1.653790 0.984883 0.752732 22 1 0 -0.988276 1.648724 0.554783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089354 0.000000 3 H 1.771978 1.089458 0.000000 4 H 1.769043 1.089388 1.766640 0.000000 5 C 2.164072 1.520461 2.160922 2.144046 0.000000 6 C 3.463758 2.506810 2.772383 2.708482 1.536363 7 H 3.593588 2.533305 2.379541 2.695841 2.145166 8 H 3.816557 2.880725 3.346884 2.672330 2.125207 9 C 4.756966 3.897920 4.053417 4.229708 2.645302 10 H 4.887027 4.098578 4.041610 4.648469 2.928948 11 C 5.950572 4.974327 5.016651 5.074510 3.936635 12 H 6.015392 4.974482 4.807723 5.035023 4.212017 13 H 6.847285 5.915418 5.932750 6.100744 4.771772 14 H 6.173411 5.198334 5.398237 5.093016 4.204456 15 C 2.678308 2.501046 3.447494 2.816635 1.519590 16 H 2.485478 2.756228 3.706019 3.225797 2.154217 17 H 2.917180 2.691765 3.727576 2.567019 2.129539 18 H 3.715743 3.463050 4.307691 3.780834 2.181263 19 O 2.631142 2.336406 2.513217 3.305733 1.482673 20 O 3.750672 3.530840 3.799776 4.414332 2.341318 21 O 5.247923 4.572724 4.980703 4.904126 3.104591 22 H 4.941477 4.427302 4.866670 4.930225 2.910605 6 7 8 9 10 6 C 0.000000 7 H 1.092531 0.000000 8 H 1.093339 1.755682 0.000000 9 C 1.532538 2.125870 2.147165 0.000000 10 H 2.145957 2.418465 3.040686 1.095043 0.000000 11 C 2.499794 2.698348 2.676015 1.517463 2.134855 12 H 2.727866 2.470047 2.975502 2.163294 2.489882 13 H 3.448946 3.679061 3.694161 2.148479 2.455918 14 H 2.766618 3.103768 2.489237 2.152090 3.045257 15 C 2.563066 3.452520 2.650938 3.377765 3.873245 16 H 3.496351 4.273312 3.691339 4.291793 4.611846 17 H 2.851142 3.677603 2.518728 3.862990 4.550312 18 H 2.789988 3.831297 2.858914 3.105873 3.659247 19 O 2.465236 2.836843 3.376642 2.962145 2.695786 20 O 3.040297 3.644148 3.900873 2.931653 2.572575 21 O 2.463650 3.363715 2.756722 1.415683 2.056054 22 H 2.744673 3.663546 3.225154 1.928008 2.185685 11 12 13 14 15 11 C 0.000000 12 H 1.090033 0.000000 13 H 1.088464 1.770330 0.000000 14 H 1.090939 1.771519 1.766268 0.000000 15 C 4.654352 5.186562 5.404743 4.673733 0.000000 16 H 5.654293 6.158158 6.361925 5.741063 1.089590 17 H 4.901075 5.393863 5.745935 4.695344 1.089779 18 H 4.363398 5.089536 4.951805 4.356900 1.084288 19 O 4.402823 4.650808 5.018868 4.962831 2.454306 20 O 4.427391 4.904743 4.803435 5.023141 2.749801 21 O 2.361285 3.321423 2.603120 2.615552 3.194779 22 H 3.172728 4.031412 3.380185 3.539455 2.888316 16 17 18 19 20 16 H 0.000000 17 H 1.767046 0.000000 18 H 1.773987 1.756326 0.000000 19 O 2.630456 3.380330 2.832454 0.000000 20 O 2.894769 3.807337 2.636920 1.297022 0.000000 21 O 4.060977 3.726659 2.491651 3.394330 2.899948 22 H 3.558750 3.648948 2.132821 2.887305 2.126770 21 22 21 O 0.000000 22 H 0.960613 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.111463 -1.013634 -0.143939 2 6 0 2.103039 -1.406008 -0.269707 3 1 0 1.978334 -1.731100 -1.302027 4 1 0 1.984433 -2.272722 0.379527 5 6 0 1.062693 -0.358226 0.093109 6 6 0 -0.349258 -0.954788 -0.011382 7 1 0 -0.352784 -1.681702 -0.826984 8 1 0 -0.521756 -1.513530 0.912437 9 6 0 -1.538824 -0.016795 -0.243276 10 1 0 -1.423804 0.449384 -1.227435 11 6 0 -2.834833 -0.806056 -0.232209 12 1 0 -2.816748 -1.599450 -0.979450 13 1 0 -3.673996 -0.145993 -0.444047 14 1 0 -2.992185 -1.255250 0.749430 15 6 0 1.373352 0.261923 1.445167 16 1 0 2.341670 0.760700 1.417072 17 1 0 1.420328 -0.537076 2.184771 18 1 0 0.614779 0.966668 1.767008 19 8 0 1.252412 0.652643 -0.974818 20 8 0 0.706469 1.803802 -0.731822 21 8 0 -1.656004 0.993233 0.741746 22 1 0 -0.989762 1.655980 0.542580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3081552 1.1786878 1.0208995 ********************************************************************** 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 -- -19.37813 -19.32958 -19.24339 -10.37111 -10.33941 Alpha occ. eigenvalues -- -10.29572 -10.29387 -10.28753 -10.27288 -1.31431 Alpha occ. eigenvalues -- -1.12334 -1.00356 -0.89791 -0.86805 -0.80865 Alpha occ. eigenvalues -- -0.79685 -0.69669 -0.67868 -0.62758 -0.61447 Alpha occ. eigenvalues -- -0.59458 -0.58407 -0.55013 -0.53673 -0.50385 Alpha occ. eigenvalues -- -0.50088 -0.49227 -0.48302 -0.47765 -0.46983 Alpha occ. eigenvalues -- -0.45563 -0.44485 -0.43516 -0.40605 -0.37386 Alpha occ. eigenvalues -- -0.36741 -0.35357 Alpha virt. eigenvalues -- 0.02676 0.03463 0.03811 0.04051 0.05193 Alpha virt. eigenvalues -- 0.05432 0.05725 0.06045 0.06621 0.07385 Alpha virt. eigenvalues -- 0.08098 0.08216 0.08694 0.09997 0.10837 Alpha virt. eigenvalues -- 0.11103 0.11516 0.11853 0.12241 0.12808 Alpha virt. eigenvalues -- 0.13097 0.13313 0.13800 0.14377 0.14484 Alpha virt. eigenvalues -- 0.14685 0.14921 0.15622 0.16183 0.16828 Alpha virt. eigenvalues -- 0.16914 0.17090 0.18145 0.18514 0.19009 Alpha virt. eigenvalues -- 0.19489 0.20241 0.20847 0.21017 0.22627 Alpha virt. eigenvalues -- 0.22970 0.23354 0.23495 0.23711 0.23975 Alpha virt. eigenvalues -- 0.24540 0.24811 0.25562 0.25891 0.26694 Alpha virt. eigenvalues -- 0.27220 0.27482 0.27743 0.28169 0.28889 Alpha virt. eigenvalues -- 0.29312 0.29544 0.30545 0.30678 0.30923 Alpha virt. eigenvalues -- 0.30999 0.32327 0.32727 0.33346 0.33532 Alpha virt. eigenvalues -- 0.34124 0.34649 0.35220 0.35447 0.36344 Alpha virt. eigenvalues -- 0.36497 0.36902 0.37130 0.37445 0.37783 Alpha virt. eigenvalues -- 0.37970 0.38249 0.39070 0.39518 0.40265 Alpha virt. eigenvalues -- 0.40504 0.40729 0.41027 0.41555 0.41821 Alpha virt. eigenvalues -- 0.42990 0.43191 0.43617 0.43835 0.44543 Alpha virt. eigenvalues -- 0.44800 0.45142 0.45716 0.45904 0.46311 Alpha virt. eigenvalues -- 0.46607 0.47207 0.48332 0.48402 0.48706 Alpha virt. eigenvalues -- 0.49273 0.49773 0.50179 0.51133 0.51475 Alpha virt. eigenvalues -- 0.51825 0.52112 0.52381 0.53469 0.53564 Alpha virt. eigenvalues -- 0.54428 0.55045 0.55755 0.55971 0.56187 Alpha virt. eigenvalues -- 0.56537 0.57138 0.57497 0.58194 0.58515 Alpha virt. eigenvalues -- 0.58847 0.59309 0.60335 0.61090 0.61766 Alpha virt. eigenvalues -- 0.61960 0.62367 0.63223 0.63656 0.64766 Alpha virt. eigenvalues -- 0.65438 0.65769 0.66221 0.67068 0.67692 Alpha virt. eigenvalues -- 0.68145 0.69422 0.69783 0.71315 0.71592 Alpha virt. eigenvalues -- 0.72672 0.72892 0.73812 0.74587 0.75001 Alpha virt. eigenvalues -- 0.75964 0.76696 0.77307 0.77972 0.78265 Alpha virt. eigenvalues -- 0.78795 0.79036 0.79907 0.80128 0.80856 Alpha virt. eigenvalues -- 0.81396 0.81795 0.82575 0.83698 0.84195 Alpha virt. eigenvalues -- 0.84337 0.85854 0.86779 0.86842 0.87978 Alpha virt. eigenvalues -- 0.88327 0.88866 0.89093 0.89363 0.89827 Alpha virt. eigenvalues -- 0.90507 0.90816 0.91507 0.92006 0.92600 Alpha virt. eigenvalues -- 0.92996 0.93626 0.94920 0.95139 0.95503 Alpha virt. eigenvalues -- 0.96429 0.96930 0.97615 0.97880 0.98294 Alpha virt. eigenvalues -- 0.98840 0.99160 0.99585 1.00187 1.01022 Alpha virt. eigenvalues -- 1.01914 1.02500 1.03000 1.03611 1.04825 Alpha virt. eigenvalues -- 1.05672 1.05857 1.06563 1.07225 1.07949 Alpha virt. eigenvalues -- 1.08870 1.09560 1.09849 1.10186 1.10842 Alpha virt. eigenvalues -- 1.12193 1.12537 1.12880 1.13345 1.14253 Alpha virt. eigenvalues -- 1.14869 1.15765 1.16529 1.16749 1.17536 Alpha virt. eigenvalues -- 1.18103 1.18871 1.19609 1.20450 1.20765 Alpha virt. eigenvalues -- 1.21990 1.22306 1.22600 1.22746 1.23655 Alpha virt. eigenvalues -- 1.24626 1.25786 1.26916 1.27639 1.27889 Alpha virt. eigenvalues -- 1.28294 1.28818 1.29480 1.30511 1.31174 Alpha virt. eigenvalues -- 1.32178 1.33706 1.34572 1.34999 1.35702 Alpha virt. eigenvalues -- 1.36761 1.37267 1.37567 1.38332 1.38919 Alpha virt. eigenvalues -- 1.40379 1.40713 1.41493 1.41804 1.42630 Alpha virt. eigenvalues -- 1.43976 1.44870 1.44962 1.45758 1.46501 Alpha virt. eigenvalues -- 1.47047 1.47602 1.48855 1.49571 1.50788 Alpha virt. eigenvalues -- 1.51770 1.52345 1.52680 1.53636 1.53766 Alpha virt. eigenvalues -- 1.54796 1.55423 1.55896 1.56985 1.57625 Alpha virt. eigenvalues -- 1.58170 1.58607 1.59010 1.59190 1.59652 Alpha virt. eigenvalues -- 1.60129 1.60985 1.61656 1.62760 1.63013 Alpha virt. eigenvalues -- 1.63665 1.64515 1.65035 1.65952 1.66185 Alpha virt. eigenvalues -- 1.67250 1.68169 1.68375 1.69195 1.69572 Alpha virt. eigenvalues -- 1.70163 1.70663 1.71484 1.72085 1.72657 Alpha virt. eigenvalues -- 1.73459 1.74519 1.75613 1.76216 1.76780 Alpha virt. eigenvalues -- 1.77355 1.77950 1.78945 1.79407 1.80457 Alpha virt. eigenvalues -- 1.81275 1.81628 1.82676 1.83050 1.84202 Alpha virt. eigenvalues -- 1.84599 1.86147 1.86876 1.87594 1.88640 Alpha virt. eigenvalues -- 1.90088 1.90962 1.91523 1.91875 1.93014 Alpha virt. eigenvalues -- 1.93283 1.95013 1.96008 1.96643 1.97427 Alpha virt. eigenvalues -- 1.97604 1.99158 2.00120 2.01627 2.02352 Alpha virt. eigenvalues -- 2.02888 2.03859 2.04201 2.05767 2.05932 Alpha virt. eigenvalues -- 2.08034 2.08348 2.09031 2.10790 2.10848 Alpha virt. eigenvalues -- 2.11366 2.12225 2.13309 2.13552 2.14966 Alpha virt. eigenvalues -- 2.15681 2.17678 2.18670 2.19518 2.20840 Alpha virt. eigenvalues -- 2.21391 2.22384 2.22790 2.23475 2.24720 Alpha virt. eigenvalues -- 2.25979 2.27459 2.28586 2.30269 2.30887 Alpha virt. eigenvalues -- 2.31985 2.33160 2.34279 2.35950 2.36665 Alpha virt. eigenvalues -- 2.37433 2.39349 2.40430 2.41284 2.42422 Alpha virt. eigenvalues -- 2.44310 2.45354 2.46999 2.47312 2.49892 Alpha virt. eigenvalues -- 2.52322 2.53349 2.53882 2.56142 2.57404 Alpha virt. eigenvalues -- 2.59167 2.60737 2.61724 2.63654 2.64709 Alpha virt. eigenvalues -- 2.67205 2.68196 2.70382 2.72364 2.73360 Alpha virt. eigenvalues -- 2.74902 2.77542 2.78766 2.79689 2.82684 Alpha virt. eigenvalues -- 2.84956 2.86784 2.88293 2.89828 2.92739 Alpha virt. eigenvalues -- 2.95104 2.97635 2.98820 2.99532 3.02652 Alpha virt. eigenvalues -- 3.03943 3.06422 3.07533 3.09646 3.11404 Alpha virt. eigenvalues -- 3.12755 3.15438 3.16347 3.20362 3.23187 Alpha virt. eigenvalues -- 3.24896 3.25896 3.27936 3.29921 3.30640 Alpha virt. eigenvalues -- 3.31920 3.33237 3.34038 3.36261 3.37635 Alpha virt. eigenvalues -- 3.38671 3.39829 3.40879 3.41915 3.44242 Alpha virt. eigenvalues -- 3.45036 3.46012 3.46186 3.47915 3.48476 Alpha virt. eigenvalues -- 3.49832 3.50930 3.51591 3.52875 3.52941 Alpha virt. eigenvalues -- 3.55666 3.56034 3.58028 3.58571 3.58963 Alpha virt. eigenvalues -- 3.60430 3.60946 3.62261 3.62929 3.64060 Alpha virt. eigenvalues -- 3.65367 3.66282 3.67358 3.68056 3.68887 Alpha virt. eigenvalues -- 3.70187 3.71271 3.72108 3.73358 3.74218 Alpha virt. eigenvalues -- 3.75435 3.75804 3.77755 3.78732 3.79151 Alpha virt. eigenvalues -- 3.81049 3.82930 3.83505 3.84879 3.86267 Alpha virt. eigenvalues -- 3.87590 3.88940 3.90450 3.90910 3.93020 Alpha virt. eigenvalues -- 3.93384 3.94911 3.95086 3.96309 3.97789 Alpha virt. eigenvalues -- 3.98064 3.99003 4.00866 4.01727 4.02568 Alpha virt. eigenvalues -- 4.04275 4.05727 4.06717 4.07236 4.08099 Alpha virt. eigenvalues -- 4.09244 4.10416 4.11175 4.12532 4.13087 Alpha virt. eigenvalues -- 4.13950 4.15207 4.16512 4.16944 4.19110 Alpha virt. eigenvalues -- 4.20175 4.20945 4.23504 4.24650 4.25703 Alpha virt. eigenvalues -- 4.26642 4.28976 4.29828 4.32164 4.34083 Alpha virt. eigenvalues -- 4.37072 4.38830 4.39464 4.41067 4.42335 Alpha virt. eigenvalues -- 4.43413 4.44354 4.46565 4.46621 4.48423 Alpha virt. eigenvalues -- 4.49837 4.50913 4.53260 4.54055 4.55245 Alpha virt. eigenvalues -- 4.55527 4.57021 4.57933 4.60261 4.61692 Alpha virt. eigenvalues -- 4.62239 4.62754 4.63484 4.64684 4.68221 Alpha virt. eigenvalues -- 4.70072 4.71047 4.71678 4.72473 4.75143 Alpha virt. eigenvalues -- 4.75620 4.77570 4.79614 4.80257 4.82038 Alpha virt. eigenvalues -- 4.82831 4.84630 4.87822 4.88167 4.89216 Alpha virt. eigenvalues -- 4.90333 4.92739 4.93571 4.94013 4.94562 Alpha virt. eigenvalues -- 4.97301 4.99166 5.01252 5.02054 5.03813 Alpha virt. eigenvalues -- 5.05221 5.07233 5.08016 5.09410 5.10706 Alpha virt. eigenvalues -- 5.11595 5.12936 5.14690 5.16405 5.17103 Alpha virt. eigenvalues -- 5.19387 5.19913 5.20946 5.22328 5.23404 Alpha virt. eigenvalues -- 5.24325 5.25726 5.26730 5.29271 5.30808 Alpha virt. eigenvalues -- 5.31772 5.32833 5.35492 5.36559 5.37430 Alpha virt. eigenvalues -- 5.38846 5.40281 5.43314 5.44693 5.46800 Alpha virt. eigenvalues -- 5.49134 5.50367 5.51661 5.52176 5.54397 Alpha virt. eigenvalues -- 5.58023 5.60536 5.62640 5.64036 5.66637 Alpha virt. eigenvalues -- 5.68716 5.70360 5.74625 5.81372 5.82211 Alpha virt. eigenvalues -- 5.82974 5.86459 5.87480 5.89556 5.91201 Alpha virt. eigenvalues -- 5.92535 5.94868 5.96357 5.97896 5.99388 Alpha virt. eigenvalues -- 6.01714 6.01876 6.04769 6.07859 6.11048 Alpha virt. eigenvalues -- 6.12629 6.14469 6.28407 6.32612 6.35712 Alpha virt. eigenvalues -- 6.38464 6.44405 6.46363 6.50185 6.53149 Alpha virt. eigenvalues -- 6.53603 6.56491 6.58227 6.58963 6.60637 Alpha virt. eigenvalues -- 6.65971 6.66624 6.67760 6.71287 6.72946 Alpha virt. eigenvalues -- 6.74550 6.76552 6.80043 6.84264 6.88958 Alpha virt. eigenvalues -- 6.92728 6.95648 7.02853 7.05684 7.08124 Alpha virt. eigenvalues -- 7.10282 7.19456 7.22802 7.24626 7.28096 Alpha virt. eigenvalues -- 7.29252 7.34004 7.38461 7.45690 7.49944 Alpha virt. eigenvalues -- 7.53985 7.71094 7.84977 7.95400 8.03812 Alpha virt. eigenvalues -- 8.30524 8.45418 14.07017 15.82597 16.57573 Alpha virt. eigenvalues -- 17.59110 17.77923 18.06066 18.33037 18.52768 Alpha virt. eigenvalues -- 19.64784 Beta occ. eigenvalues -- -19.36866 -19.31326 -19.24335 -10.37143 -10.33942 Beta occ. eigenvalues -- -10.29544 -10.29386 -10.28740 -10.27286 -1.28537 Beta occ. eigenvalues -- -1.12319 -0.98150 -0.88438 -0.86140 -0.80773 Beta occ. eigenvalues -- -0.79594 -0.69385 -0.67011 -0.62370 -0.59314 Beta occ. eigenvalues -- -0.58178 -0.56982 -0.54029 -0.51228 -0.50014 Beta occ. eigenvalues -- -0.49948 -0.48875 -0.47897 -0.47153 -0.46551 Beta occ. eigenvalues -- -0.45381 -0.44377 -0.42482 -0.40395 -0.35912 Beta occ. eigenvalues -- -0.34939 Beta virt. eigenvalues -- -0.03991 0.02677 0.03472 0.03813 0.04067 Beta virt. eigenvalues -- 0.05205 0.05445 0.05738 0.06058 0.06618 Beta virt. eigenvalues -- 0.07402 0.08099 0.08230 0.08707 0.10022 Beta virt. eigenvalues -- 0.10856 0.11112 0.11551 0.11920 0.12257 Beta virt. eigenvalues -- 0.12832 0.13229 0.13368 0.13849 0.14446 Beta virt. eigenvalues -- 0.14496 0.14764 0.14928 0.15642 0.16230 Beta virt. eigenvalues -- 0.16862 0.16924 0.17299 0.18287 0.18540 Beta virt. eigenvalues -- 0.19117 0.19613 0.20259 0.21010 0.21183 Beta virt. eigenvalues -- 0.22699 0.23029 0.23507 0.23521 0.23815 Beta virt. eigenvalues -- 0.24122 0.24588 0.24862 0.25619 0.25987 Beta virt. eigenvalues -- 0.26797 0.27548 0.27561 0.27804 0.28460 Beta virt. eigenvalues -- 0.28926 0.29494 0.29573 0.30661 0.30693 Beta virt. eigenvalues -- 0.31020 0.31090 0.32356 0.32736 0.33417 Beta virt. eigenvalues -- 0.33588 0.34144 0.34660 0.35240 0.35483 Beta virt. eigenvalues -- 0.36449 0.36522 0.36949 0.37138 0.37467 Beta virt. eigenvalues -- 0.37803 0.37979 0.38267 0.39138 0.39547 Beta virt. eigenvalues -- 0.40283 0.40597 0.40764 0.41057 0.41601 Beta virt. eigenvalues -- 0.41839 0.43037 0.43224 0.43659 0.43849 Beta virt. eigenvalues -- 0.44585 0.44818 0.45145 0.45768 0.45941 Beta virt. eigenvalues -- 0.46333 0.46613 0.47224 0.48349 0.48434 Beta virt. eigenvalues -- 0.48712 0.49285 0.49808 0.50182 0.51144 Beta virt. eigenvalues -- 0.51518 0.51823 0.52137 0.52400 0.53482 Beta virt. eigenvalues -- 0.53585 0.54482 0.55098 0.55803 0.55995 Beta virt. eigenvalues -- 0.56250 0.56546 0.57161 0.57530 0.58211 Beta virt. eigenvalues -- 0.58529 0.58881 0.59404 0.60366 0.61153 Beta virt. eigenvalues -- 0.61795 0.61977 0.62393 0.63238 0.63733 Beta virt. eigenvalues -- 0.64788 0.65517 0.65793 0.66292 0.67098 Beta virt. eigenvalues -- 0.67762 0.68176 0.69437 0.69836 0.71339 Beta virt. eigenvalues -- 0.71641 0.72707 0.73005 0.73833 0.74676 Beta virt. eigenvalues -- 0.75026 0.76028 0.76723 0.77343 0.78014 Beta virt. eigenvalues -- 0.78290 0.78992 0.79080 0.79939 0.80179 Beta virt. eigenvalues -- 0.80892 0.81456 0.81855 0.82627 0.83758 Beta virt. eigenvalues -- 0.84269 0.84404 0.85912 0.86789 0.86995 Beta virt. eigenvalues -- 0.88050 0.88361 0.88895 0.89122 0.89490 Beta virt. eigenvalues -- 0.89911 0.90530 0.90880 0.91576 0.92074 Beta virt. eigenvalues -- 0.92710 0.93027 0.93663 0.95021 0.95184 Beta virt. eigenvalues -- 0.95658 0.96444 0.97011 0.97720 0.97904 Beta virt. eigenvalues -- 0.98350 0.98910 0.99266 0.99665 1.00247 Beta virt. eigenvalues -- 1.01044 1.01997 1.02609 1.03027 1.03650 Beta virt. eigenvalues -- 1.04920 1.05759 1.05875 1.06630 1.07428 Beta virt. eigenvalues -- 1.07997 1.08904 1.09586 1.09919 1.10233 Beta virt. eigenvalues -- 1.10867 1.12260 1.12659 1.12967 1.13422 Beta virt. eigenvalues -- 1.14320 1.14924 1.15809 1.16605 1.16790 Beta virt. eigenvalues -- 1.17548 1.18165 1.18913 1.19641 1.20467 Beta virt. eigenvalues -- 1.20818 1.22012 1.22372 1.22671 1.22760 Beta virt. eigenvalues -- 1.23860 1.24702 1.25804 1.26975 1.27686 Beta virt. eigenvalues -- 1.27971 1.28336 1.28879 1.29533 1.30612 Beta virt. eigenvalues -- 1.31190 1.32234 1.33724 1.34654 1.35057 Beta virt. eigenvalues -- 1.35832 1.36799 1.37273 1.37646 1.38417 Beta virt. eigenvalues -- 1.38974 1.40400 1.40797 1.41556 1.41848 Beta virt. eigenvalues -- 1.42692 1.44066 1.44954 1.45127 1.45965 Beta virt. eigenvalues -- 1.46709 1.47099 1.47649 1.48922 1.49725 Beta virt. eigenvalues -- 1.50803 1.51809 1.52354 1.52746 1.53691 Beta virt. eigenvalues -- 1.53815 1.54843 1.55486 1.55984 1.57021 Beta virt. eigenvalues -- 1.57665 1.58210 1.58636 1.59104 1.59282 Beta virt. eigenvalues -- 1.59689 1.60164 1.61044 1.61690 1.62778 Beta virt. eigenvalues -- 1.63056 1.63768 1.64539 1.65136 1.65990 Beta virt. eigenvalues -- 1.66279 1.67312 1.68215 1.68444 1.69241 Beta virt. eigenvalues -- 1.69595 1.70275 1.70768 1.71542 1.72138 Beta virt. eigenvalues -- 1.72713 1.73494 1.74620 1.75681 1.76316 Beta virt. eigenvalues -- 1.76804 1.77452 1.78032 1.79037 1.79486 Beta virt. eigenvalues -- 1.80499 1.81353 1.81817 1.82712 1.83111 Beta virt. eigenvalues -- 1.84289 1.84701 1.86251 1.86929 1.87719 Beta virt. eigenvalues -- 1.88671 1.90202 1.90991 1.91601 1.92044 Beta virt. eigenvalues -- 1.93060 1.93413 1.95096 1.96171 1.96781 Beta virt. eigenvalues -- 1.97585 1.97803 1.99311 2.00249 2.01798 Beta virt. eigenvalues -- 2.02526 2.03033 2.03994 2.04419 2.05882 Beta virt. eigenvalues -- 2.06029 2.08113 2.08501 2.09287 2.10857 Beta virt. eigenvalues -- 2.11022 2.11665 2.12360 2.13400 2.13815 Beta virt. eigenvalues -- 2.15175 2.15814 2.17759 2.18781 2.19882 Beta virt. eigenvalues -- 2.20945 2.21628 2.22490 2.23225 2.23731 Beta virt. eigenvalues -- 2.25022 2.26060 2.28167 2.28977 2.30638 Beta virt. eigenvalues -- 2.31056 2.32638 2.33363 2.34455 2.36336 Beta virt. eigenvalues -- 2.36834 2.37745 2.39507 2.40605 2.41575 Beta virt. eigenvalues -- 2.42620 2.44729 2.45483 2.47239 2.47753 Beta virt. eigenvalues -- 2.50184 2.52538 2.53770 2.54139 2.56521 Beta virt. eigenvalues -- 2.57685 2.59495 2.61052 2.62110 2.64019 Beta virt. eigenvalues -- 2.64982 2.67507 2.68644 2.70620 2.72614 Beta virt. eigenvalues -- 2.73697 2.75061 2.77680 2.79266 2.80083 Beta virt. eigenvalues -- 2.83041 2.85121 2.86988 2.88588 2.90123 Beta virt. eigenvalues -- 2.92934 2.95271 2.97856 2.99204 2.99741 Beta virt. eigenvalues -- 3.02776 3.04048 3.06648 3.07820 3.09845 Beta virt. eigenvalues -- 3.11517 3.13001 3.15675 3.16828 3.20525 Beta virt. eigenvalues -- 3.23437 3.25082 3.26134 3.28153 3.30318 Beta virt. eigenvalues -- 3.31337 3.31968 3.33413 3.34245 3.36459 Beta virt. eigenvalues -- 3.37686 3.38840 3.39934 3.40932 3.42162 Beta virt. eigenvalues -- 3.44359 3.45108 3.46047 3.46379 3.47977 Beta virt. eigenvalues -- 3.48590 3.49908 3.50988 3.51682 3.52943 Beta virt. eigenvalues -- 3.53036 3.55704 3.56116 3.58183 3.58624 Beta virt. eigenvalues -- 3.59033 3.60517 3.61039 3.62333 3.63009 Beta virt. eigenvalues -- 3.64138 3.65434 3.66430 3.67394 3.68103 Beta virt. eigenvalues -- 3.68934 3.70240 3.71366 3.72185 3.73409 Beta virt. eigenvalues -- 3.74278 3.75504 3.75884 3.77834 3.78754 Beta virt. eigenvalues -- 3.79216 3.81114 3.83019 3.83588 3.84950 Beta virt. eigenvalues -- 3.86302 3.87683 3.88984 3.90510 3.90963 Beta virt. eigenvalues -- 3.93113 3.93412 3.94978 3.95140 3.96378 Beta virt. eigenvalues -- 3.97861 3.98133 3.99063 4.00975 4.01764 Beta virt. eigenvalues -- 4.02595 4.04346 4.05752 4.06781 4.07322 Beta virt. eigenvalues -- 4.08145 4.09326 4.10577 4.11229 4.12613 Beta virt. eigenvalues -- 4.13126 4.14048 4.15252 4.16563 4.17032 Beta virt. eigenvalues -- 4.19173 4.20205 4.21053 4.23575 4.24729 Beta virt. eigenvalues -- 4.25797 4.26691 4.29037 4.30050 4.32392 Beta virt. eigenvalues -- 4.34152 4.37211 4.38949 4.39674 4.41119 Beta virt. eigenvalues -- 4.42429 4.43632 4.44538 4.46625 4.46784 Beta virt. eigenvalues -- 4.48545 4.49910 4.51007 4.53567 4.54138 Beta virt. eigenvalues -- 4.55292 4.55656 4.57308 4.57993 4.60459 Beta virt. eigenvalues -- 4.62021 4.62264 4.62885 4.63792 4.65566 Beta virt. eigenvalues -- 4.68488 4.70149 4.71221 4.71737 4.72564 Beta virt. eigenvalues -- 4.75509 4.76087 4.77709 4.80287 4.80568 Beta virt. eigenvalues -- 4.82194 4.83142 4.84862 4.88114 4.88320 Beta virt. eigenvalues -- 4.89338 4.90477 4.93054 4.93705 4.94127 Beta virt. eigenvalues -- 4.94711 4.97422 4.99333 5.01449 5.02233 Beta virt. eigenvalues -- 5.03874 5.05297 5.07409 5.08299 5.09451 Beta virt. eigenvalues -- 5.10805 5.11806 5.12994 5.14877 5.16569 Beta virt. eigenvalues -- 5.17288 5.19480 5.19988 5.20994 5.22449 Beta virt. eigenvalues -- 5.23427 5.24356 5.25864 5.26842 5.29318 Beta virt. eigenvalues -- 5.30968 5.31849 5.32866 5.35564 5.36645 Beta virt. eigenvalues -- 5.37486 5.38901 5.40340 5.43406 5.44741 Beta virt. eigenvalues -- 5.46825 5.49222 5.50408 5.51701 5.52261 Beta virt. eigenvalues -- 5.54533 5.58083 5.60601 5.62686 5.64107 Beta virt. eigenvalues -- 5.66666 5.68775 5.70420 5.74692 5.81779 Beta virt. eigenvalues -- 5.82497 5.83490 5.86528 5.87685 5.89603 Beta virt. eigenvalues -- 5.91485 5.92598 5.94921 5.96502 5.98298 Beta virt. eigenvalues -- 5.99779 6.01922 6.02778 6.05480 6.08270 Beta virt. eigenvalues -- 6.12283 6.12758 6.14862 6.29663 6.33954 Beta virt. eigenvalues -- 6.36466 6.40959 6.44829 6.47252 6.52665 Beta virt. eigenvalues -- 6.54105 6.55909 6.57032 6.58478 6.59418 Beta virt. eigenvalues -- 6.61232 6.66828 6.68417 6.69444 6.71739 Beta virt. eigenvalues -- 6.73351 6.75681 6.77256 6.81547 6.84454 Beta virt. eigenvalues -- 6.92882 6.96915 6.98342 7.05132 7.08181 Beta virt. eigenvalues -- 7.10016 7.10776 7.21649 7.24148 7.26628 Beta virt. eigenvalues -- 7.29177 7.29933 7.36778 7.38719 7.47329 Beta virt. eigenvalues -- 7.51164 7.55721 7.71167 7.86086 7.95467 Beta virt. eigenvalues -- 8.05156 8.30576 8.46392 14.09622 15.84067 Beta virt. eigenvalues -- 16.57590 17.59102 17.77925 18.06065 18.33074 Beta virt. eigenvalues -- 18.52794 19.64822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385465 0.417958 -0.004645 0.002122 -0.037569 -0.004057 2 C 0.417958 7.149829 0.509980 0.415756 -0.788372 -0.117997 3 H -0.004645 0.509980 0.401442 -0.000043 -0.103496 -0.047788 4 H 0.002122 0.415756 -0.000043 0.353583 -0.072826 0.017077 5 C -0.037569 -0.788372 -0.103496 -0.072826 7.027854 -0.767849 6 C -0.004057 -0.117997 -0.047788 0.017077 -0.767849 7.036568 7 H -0.003315 -0.078703 -0.033130 0.004539 -0.120015 0.406513 8 H 0.000994 -0.012494 0.010100 -0.010168 0.130744 0.095109 9 C 0.001299 -0.022793 -0.002934 0.006337 -0.045976 0.013514 10 H -0.000477 -0.000200 -0.000639 -0.000180 0.021605 -0.040609 11 C 0.000074 -0.003859 0.000018 -0.000148 -0.089381 0.075333 12 H 0.000073 0.000181 0.000515 -0.000288 0.000571 0.009102 13 H -0.000006 0.000742 0.000078 0.000099 -0.014256 -0.004693 14 H -0.000041 -0.000685 -0.000428 0.000258 -0.002403 0.001116 15 C -0.024531 -0.037042 0.000307 0.003324 -0.519291 0.020820 16 H -0.012923 -0.055831 -0.006246 -0.001143 -0.081405 0.056737 17 H -0.002413 -0.023551 -0.002521 -0.000033 0.079278 -0.016623 18 H 0.002986 0.046046 0.004571 0.001068 -0.132428 -0.055139 19 O 0.012376 0.016597 0.028717 -0.002066 -0.539842 0.256179 20 O -0.002619 0.008238 -0.003417 -0.000749 -0.101956 0.040838 21 O -0.000318 -0.008211 -0.000349 -0.001697 0.041290 0.216908 22 H -0.000293 -0.000991 -0.000032 0.000403 0.029289 -0.105336 7 8 9 10 11 12 1 H -0.003315 0.000994 0.001299 -0.000477 0.000074 0.000073 2 C -0.078703 -0.012494 -0.022793 -0.000200 -0.003859 0.000181 3 H -0.033130 0.010100 -0.002934 -0.000639 0.000018 0.000515 4 H 0.004539 -0.010168 0.006337 -0.000180 -0.000148 -0.000288 5 C -0.120015 0.130744 -0.045976 0.021605 -0.089381 0.000571 6 C 0.406513 0.095109 0.013514 -0.040609 0.075333 0.009102 7 H 0.573443 -0.095926 -0.014872 -0.014700 0.036413 -0.008431 8 H -0.095926 0.651766 0.013333 0.050969 -0.098565 -0.005181 9 C -0.014872 0.013333 5.537862 0.409000 -0.364434 -0.016708 10 H -0.014700 0.050969 0.409000 0.524072 -0.191257 -0.010751 11 C 0.036413 -0.098565 -0.364434 -0.191257 6.640238 0.408202 12 H -0.008431 -0.005181 -0.016708 -0.010751 0.408202 0.363203 13 H 0.001109 -0.011480 -0.050730 -0.028590 0.457741 -0.005018 14 H 0.011807 -0.032895 -0.036733 -0.011586 0.413664 -0.001843 15 C 0.046591 -0.034785 -0.061373 -0.008432 0.013009 -0.001073 16 H 0.002179 -0.000069 -0.011194 -0.000589 -0.000038 0.000032 17 H 0.004183 -0.013928 0.003112 -0.001045 0.001630 -0.000178 18 H -0.001739 0.003897 -0.011273 0.001327 0.000965 0.000179 19 O 0.010001 -0.011032 0.018889 -0.002281 0.007663 -0.000823 20 O 0.000691 -0.009298 0.010894 -0.025877 0.002110 0.000991 21 O 0.003846 -0.024625 -0.280907 -0.102977 0.012520 -0.002077 22 H -0.004234 0.012580 0.087994 -0.004574 -0.001019 -0.000674 13 14 15 16 17 18 1 H -0.000006 -0.000041 -0.024531 -0.012923 -0.002413 0.002986 2 C 0.000742 -0.000685 -0.037042 -0.055831 -0.023551 0.046046 3 H 0.000078 -0.000428 0.000307 -0.006246 -0.002521 0.004571 4 H 0.000099 0.000258 0.003324 -0.001143 -0.000033 0.001068 5 C -0.014256 -0.002403 -0.519291 -0.081405 0.079278 -0.132428 6 C -0.004693 0.001116 0.020820 0.056737 -0.016623 -0.055139 7 H 0.001109 0.011807 0.046591 0.002179 0.004183 -0.001739 8 H -0.011480 -0.032895 -0.034785 -0.000069 -0.013928 0.003897 9 C -0.050730 -0.036733 -0.061373 -0.011194 0.003112 -0.011273 10 H -0.028590 -0.011586 -0.008432 -0.000589 -0.001045 0.001327 11 C 0.457741 0.413664 0.013009 -0.000038 0.001630 0.000965 12 H -0.005018 -0.001843 -0.001073 0.000032 -0.000178 0.000179 13 H 0.394322 -0.007637 0.002359 -0.000012 0.000259 0.000161 14 H -0.007637 0.383180 0.003350 -0.000070 0.000445 -0.000092 15 C 0.002359 0.003350 6.506908 0.439194 0.380726 0.431755 16 H -0.000012 -0.000070 0.439194 0.439864 0.018046 -0.046723 17 H 0.000259 0.000445 0.380726 0.018046 0.367956 -0.022650 18 H 0.000161 -0.000092 0.431755 -0.046723 -0.022650 0.431831 19 O 0.002302 0.000161 0.081894 -0.007281 -0.009837 0.017542 20 O 0.000803 -0.000682 0.003804 0.012350 -0.005173 0.007696 21 O 0.009404 0.024051 -0.013400 0.010988 0.000502 -0.014429 22 H -0.003561 -0.003378 -0.002929 -0.007009 0.000162 0.004710 19 20 21 22 1 H 0.012376 -0.002619 -0.000318 -0.000293 2 C 0.016597 0.008238 -0.008211 -0.000991 3 H 0.028717 -0.003417 -0.000349 -0.000032 4 H -0.002066 -0.000749 -0.001697 0.000403 5 C -0.539842 -0.101956 0.041290 0.029289 6 C 0.256179 0.040838 0.216908 -0.105336 7 H 0.010001 0.000691 0.003846 -0.004234 8 H -0.011032 -0.009298 -0.024625 0.012580 9 C 0.018889 0.010894 -0.280907 0.087994 10 H -0.002281 -0.025877 -0.102977 -0.004574 11 C 0.007663 0.002110 0.012520 -0.001019 12 H -0.000823 0.000991 -0.002077 -0.000674 13 H 0.002302 0.000803 0.009404 -0.003561 14 H 0.000161 -0.000682 0.024051 -0.003378 15 C 0.081894 0.003804 -0.013400 -0.002929 16 H -0.007281 0.012350 0.010988 -0.007009 17 H -0.009837 -0.005173 0.000502 0.000162 18 H 0.017542 0.007696 -0.014429 0.004710 19 O 8.811010 -0.328248 -0.004746 -0.002524 20 O -0.328248 8.860983 -0.012487 -0.030525 21 O -0.004746 -0.012487 8.884610 0.069298 22 H -0.002524 -0.030525 0.069298 0.740820 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.014812 0.002062 -0.005933 -0.002172 -0.016181 -0.003471 2 C 0.002062 0.004144 -0.004401 -0.002129 0.002876 -0.007638 3 H -0.005933 -0.004401 0.000889 0.003043 0.004338 0.005357 4 H -0.002172 -0.002129 0.003043 0.000666 0.002563 -0.002921 5 C -0.016181 0.002876 0.004338 0.002563 -0.063924 0.068024 6 C -0.003471 -0.007638 0.005357 -0.002921 0.068024 -0.055730 7 H 0.000493 -0.000091 -0.000849 -0.000248 -0.001672 0.004942 8 H 0.000346 0.003304 -0.000415 0.000344 -0.015643 0.016037 9 C -0.000327 -0.000800 0.000595 -0.000500 0.020225 -0.023711 10 H -0.000220 0.000672 0.000228 0.000154 -0.006907 0.003943 11 C -0.000056 -0.001021 -0.000177 0.000284 -0.004214 0.003329 12 H 0.000010 -0.000164 -0.000021 0.000007 0.000887 -0.000583 13 H 0.000006 -0.000200 0.000001 -0.000014 0.002006 -0.001028 14 H -0.000039 -0.000021 0.000032 0.000026 -0.000628 0.000029 15 C 0.006363 0.002900 -0.002472 0.000633 -0.021935 0.020363 16 H -0.000566 -0.000923 -0.000013 0.000066 0.006671 -0.000465 17 H -0.002113 0.000536 0.000473 -0.000128 0.006516 -0.001968 18 H 0.001129 0.000789 -0.000335 0.000237 -0.011138 0.005529 19 O 0.010476 0.009870 -0.000879 0.000143 -0.035500 -0.018755 20 O -0.001481 -0.002377 -0.000157 0.000085 0.057231 -0.008323 21 O -0.000036 0.000257 0.000034 0.000021 -0.000901 0.001489 22 H 0.000079 0.000219 0.000062 -0.000106 0.000782 0.000388 7 8 9 10 11 12 1 H 0.000493 0.000346 -0.000327 -0.000220 -0.000056 0.000010 2 C -0.000091 0.003304 -0.000800 0.000672 -0.001021 -0.000164 3 H -0.000849 -0.000415 0.000595 0.000228 -0.000177 -0.000021 4 H -0.000248 0.000344 -0.000500 0.000154 0.000284 0.000007 5 C -0.001672 -0.015643 0.020225 -0.006907 -0.004214 0.000887 6 C 0.004942 0.016037 -0.023711 0.003943 0.003329 -0.000583 7 H 0.000737 -0.003217 0.000813 0.000290 0.000368 -0.000186 8 H -0.003217 0.003495 0.007394 0.000894 -0.007253 0.000326 9 C 0.000813 0.007394 0.014645 -0.005164 -0.005104 -0.000523 10 H 0.000290 0.000894 -0.005164 0.026139 -0.014897 -0.000612 11 C 0.000368 -0.007253 -0.005104 -0.014897 0.022455 0.000962 12 H -0.000186 0.000326 -0.000523 -0.000612 0.000962 -0.000177 13 H -0.000289 0.000397 -0.005489 -0.001734 0.008367 -0.000389 14 H 0.000027 -0.000514 0.001363 -0.000759 -0.000498 0.000283 15 C -0.000694 -0.002955 -0.003243 -0.005872 -0.000059 0.000064 16 H 0.000036 -0.000422 0.000717 -0.000208 0.000201 0.000016 17 H 0.000125 0.000254 0.000252 0.000382 0.000164 0.000008 18 H -0.000205 -0.000704 -0.000723 -0.001136 -0.000217 -0.000006 19 O -0.000980 0.000481 -0.001416 0.014258 0.000829 -0.000126 20 O -0.000172 0.001101 0.005052 -0.018054 0.002223 0.000172 21 O -0.000274 -0.000202 0.000156 0.001740 -0.001557 0.000060 22 H -0.000016 0.000434 -0.000604 0.000902 -0.000764 -0.000030 13 14 15 16 17 18 1 H 0.000006 -0.000039 0.006363 -0.000566 -0.002113 0.001129 2 C -0.000200 -0.000021 0.002900 -0.000923 0.000536 0.000789 3 H 0.000001 0.000032 -0.002472 -0.000013 0.000473 -0.000335 4 H -0.000014 0.000026 0.000633 0.000066 -0.000128 0.000237 5 C 0.002006 -0.000628 -0.021935 0.006671 0.006516 -0.011138 6 C -0.001028 0.000029 0.020363 -0.000465 -0.001968 0.005529 7 H -0.000289 0.000027 -0.000694 0.000036 0.000125 -0.000205 8 H 0.000397 -0.000514 -0.002955 -0.000422 0.000254 -0.000704 9 C -0.005489 0.001363 -0.003243 0.000717 0.000252 -0.000723 10 H -0.001734 -0.000759 -0.005872 -0.000208 0.000382 -0.001136 11 C 0.008367 -0.000498 -0.000059 0.000201 0.000164 -0.000217 12 H -0.000389 0.000283 0.000064 0.000016 0.000008 -0.000006 13 H -0.002767 0.001056 0.000389 0.000020 -0.000034 0.000170 14 H 0.001056 -0.000356 -0.000077 0.000017 0.000062 -0.000056 15 C 0.000389 -0.000077 0.024082 -0.004839 -0.005484 0.007318 16 H 0.000020 0.000017 -0.004839 0.001491 0.001780 -0.001926 17 H -0.000034 0.000062 -0.005484 0.001780 0.001276 -0.002488 18 H 0.000170 -0.000056 0.007318 -0.001926 -0.002488 0.003868 19 O -0.000562 0.000098 0.006547 -0.006209 -0.002800 0.004425 20 O 0.000283 0.000071 -0.021131 0.002713 0.002920 -0.007991 21 O 0.000086 -0.000099 -0.001696 0.000022 0.000170 -0.000667 22 H -0.000198 -0.000057 0.000437 -0.000057 0.000029 0.000164 19 20 21 22 1 H 0.010476 -0.001481 -0.000036 0.000079 2 C 0.009870 -0.002377 0.000257 0.000219 3 H -0.000879 -0.000157 0.000034 0.000062 4 H 0.000143 0.000085 0.000021 -0.000106 5 C -0.035500 0.057231 -0.000901 0.000782 6 C -0.018755 -0.008323 0.001489 0.000388 7 H -0.000980 -0.000172 -0.000274 -0.000016 8 H 0.000481 0.001101 -0.000202 0.000434 9 C -0.001416 0.005052 0.000156 -0.000604 10 H 0.014258 -0.018054 0.001740 0.000902 11 C 0.000829 0.002223 -0.001557 -0.000764 12 H -0.000126 0.000172 0.000060 -0.000030 13 H -0.000562 0.000283 0.000086 -0.000198 14 H 0.000098 0.000071 -0.000099 -0.000057 15 C 0.006547 -0.021131 -0.001696 0.000437 16 H -0.006209 0.002713 0.000022 -0.000057 17 H -0.002800 0.002920 0.000170 0.000029 18 H 0.004425 -0.007991 -0.000667 0.000164 19 O 0.519037 -0.182314 0.001126 -0.000946 20 O -0.182314 0.854433 -0.002470 -0.001570 21 O 0.001126 -0.002470 0.002377 0.000581 22 H -0.000946 -0.001570 0.000581 -0.001992 Mulliken charges and spin densities: 1 2 1 H 0.269862 0.003182 2 C -1.414601 0.007866 3 H 0.249941 -0.000602 4 H 0.284774 0.000054 5 C 2.086432 -0.006522 6 C -1.085721 0.004837 7 H 0.273750 -0.001062 8 H 0.390954 0.003482 9 C 0.817693 0.003609 10 H 0.437790 -0.005960 11 C -1.320878 0.003367 12 H 0.269997 -0.000022 13 H 0.256605 0.000077 14 H 0.260442 -0.000040 15 C -1.231184 -0.001362 16 H 0.251144 -0.001875 17 H 0.241652 -0.000067 18 H 0.329737 -0.003964 19 O -0.354651 0.316804 20 O -0.428366 0.680242 21 O -0.807196 0.000218 22 H 0.221824 -0.002263 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.610024 0.010500 5 C 2.086432 -0.006522 6 C -0.421017 0.007257 9 C 1.255483 -0.002351 11 C -0.533834 0.003382 15 C -0.408652 -0.007269 19 O -0.354651 0.316804 20 O -0.428366 0.680242 21 O -0.585372 -0.002044 Electronic spatial extent (au): = 1324.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2963 Y= -2.6293 Z= 0.2743 Tot= 2.9443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8227 YY= -56.7692 ZZ= -57.5048 XY= -0.2095 XZ= 4.6950 YZ= 1.1503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2096 YY= 0.2630 ZZ= -0.4726 XY= -0.2095 XZ= 4.6950 YZ= 1.1503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9989 YYY= 9.7521 ZZZ= -3.2553 XYY= 0.4806 XXY= -2.2654 XXZ= -4.6179 XZZ= 1.8327 YZZ= -0.7437 YYZ= 2.8558 XYZ= 4.8408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.6391 YYYY= -427.0350 ZZZZ= -270.2784 XXXY= 9.6778 XXXZ= 4.4044 YYYX= -8.0181 YYYZ= 4.6655 ZZZX= -5.1036 ZZZY= -3.8714 XXYY= -249.8222 XXZZ= -223.5923 YYZZ= -113.6305 XXYZ= -5.7804 YYXZ= 2.1900 ZZXY= 0.3403 N-N= 5.146875249825D+02 E-N=-2.109412530674D+03 KE= 4.593249079495D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.16897 -0.06029 -0.05636 2 C(13) 0.00003 0.02973 0.01061 0.00992 3 H(1) -0.00014 -0.63617 -0.22700 -0.21220 4 H(1) -0.00025 -1.11563 -0.39808 -0.37213 5 C(13) -0.00947 -10.64065 -3.79685 -3.54934 6 C(13) 0.01038 11.66776 4.16335 3.89195 7 H(1) -0.00024 -1.06660 -0.38059 -0.35578 8 H(1) 0.00105 4.67374 1.66771 1.55899 9 C(13) -0.00091 -1.02414 -0.36544 -0.34162 10 H(1) 0.00033 1.45430 0.51893 0.48510 11 C(13) 0.00088 0.99288 0.35428 0.33119 12 H(1) 0.00001 0.05860 0.02091 0.01955 13 H(1) 0.00004 0.16642 0.05938 0.05551 14 H(1) -0.00001 -0.06181 -0.02206 -0.02062 15 C(13) 0.00140 1.57254 0.56112 0.52454 16 H(1) -0.00014 -0.62638 -0.22351 -0.20894 17 H(1) -0.00045 -2.00504 -0.71545 -0.66881 18 H(1) -0.00011 -0.50658 -0.18076 -0.16898 19 O(17) 0.04197 -25.44506 -9.07943 -8.48756 20 O(17) 0.04194 -25.42574 -9.07254 -8.48111 21 O(17) -0.00083 0.50534 0.18032 0.16856 22 H(1) -0.00004 -0.18221 -0.06502 -0.06078 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001710 0.002141 -0.003852 2 Atom -0.004441 0.009435 -0.004994 3 Atom -0.003142 0.007821 -0.004678 4 Atom -0.001986 0.003536 -0.001550 5 Atom -0.004940 0.005180 -0.000240 6 Atom 0.010986 0.002220 -0.013206 7 Atom -0.002174 0.006092 -0.003918 8 Atom -0.001923 0.001645 0.000278 9 Atom 0.004874 -0.000262 -0.004612 10 Atom 0.010873 -0.002747 -0.008125 11 Atom 0.003137 -0.000894 -0.002243 12 Atom 0.001118 0.000248 -0.001366 13 Atom 0.002161 -0.000816 -0.001345 14 Atom 0.001077 -0.000218 -0.000859 15 Atom -0.012401 -0.005146 0.017547 16 Atom -0.001810 -0.005134 0.006944 17 Atom -0.003344 -0.000190 0.003534 18 Atom -0.006113 -0.005209 0.011322 19 Atom 0.970325 -0.614331 -0.355993 20 Atom 1.658388 -1.072804 -0.585583 21 Atom 0.006570 -0.008315 0.001745 22 Atom 0.007992 -0.010730 0.002738 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006382 0.002231 -0.002346 2 Atom -0.004680 0.001314 -0.002264 3 Atom -0.004273 -0.000425 0.001726 4 Atom -0.001739 0.000724 -0.002266 5 Atom 0.001125 -0.000272 -0.011346 6 Atom 0.018375 -0.007282 -0.006286 7 Atom 0.005263 0.000085 0.000832 8 Atom 0.002585 -0.001484 -0.003988 9 Atom 0.007230 -0.003848 -0.002837 10 Atom 0.008577 0.003213 0.001656 11 Atom 0.002559 -0.000703 -0.000307 12 Atom 0.001983 0.000193 0.000184 13 Atom 0.001119 -0.000258 -0.000134 14 Atom 0.001457 -0.000939 -0.000660 15 Atom -0.000805 0.003946 -0.000792 16 Atom -0.001951 0.007450 -0.003120 17 Atom -0.000518 0.000894 -0.003958 18 Atom -0.000231 -0.002085 -0.003967 19 Atom 0.699947 0.950623 0.311131 20 Atom 1.140865 1.632170 0.584730 21 Atom 0.002767 -0.013514 -0.003126 22 Atom 0.000407 -0.016438 -0.000070 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.488 -0.888 -0.830 -0.0752 0.2612 0.9623 1 H(1) Bbb -0.0045 -2.378 -0.849 -0.793 0.7349 0.6669 -0.1236 Bcc 0.0091 4.866 1.736 1.623 -0.6740 0.6979 -0.2421 Baa -0.0063 -0.841 -0.300 -0.281 0.8176 0.1642 -0.5518 2 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.4950 0.2890 0.8194 Bcc 0.0113 1.512 0.539 0.504 -0.2940 0.9431 -0.1551 Baa -0.0050 -2.651 -0.946 -0.884 -0.3457 -0.2380 0.9077 3 H(1) Bbb -0.0045 -2.423 -0.865 -0.808 0.8816 0.2488 0.4010 Bcc 0.0095 5.074 1.811 1.693 -0.3212 0.9389 0.1238 Baa -0.0025 -1.348 -0.481 -0.450 0.8684 0.0654 -0.4916 4 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 0.4202 0.4293 0.7994 Bcc 0.0049 2.622 0.935 0.874 -0.2633 0.9008 -0.3453 Baa -0.0092 -1.241 -0.443 -0.414 -0.1127 0.6196 0.7768 5 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 0.9921 0.0270 0.1224 Bcc 0.0142 1.904 0.680 0.635 0.0549 0.7845 -0.6177 Baa -0.0155 -2.082 -0.743 -0.694 0.0995 0.2393 0.9658 6 C(13) Bbb -0.0122 -1.642 -0.586 -0.548 -0.6392 0.7593 -0.1223 Bcc 0.0277 3.724 1.329 1.242 0.7626 0.6052 -0.2285 Baa -0.0048 -2.576 -0.919 -0.859 0.8453 -0.4314 0.3153 7 H(1) Bbb -0.0039 -2.066 -0.737 -0.689 -0.3101 0.0847 0.9469 Bcc 0.0087 4.642 1.656 1.548 0.4352 0.8982 0.0622 Baa -0.0035 -1.891 -0.675 -0.631 -0.6381 0.6431 0.4233 8 H(1) Bbb -0.0025 -1.356 -0.484 -0.452 0.6883 0.2302 0.6879 Bcc 0.0061 3.247 1.159 1.083 0.3450 0.7303 -0.5896 Baa -0.0061 -0.812 -0.290 -0.271 0.1525 0.2748 0.9493 9 C(13) Bbb -0.0054 -0.718 -0.256 -0.240 -0.6046 0.7858 -0.1304 Bcc 0.0114 1.530 0.546 0.511 0.7818 0.5541 -0.2860 Baa -0.0087 -4.632 -1.653 -1.545 -0.1130 -0.1123 0.9872 10 H(1) Bbb -0.0069 -3.673 -1.311 -1.225 -0.4419 0.8956 0.0513 Bcc 0.0156 8.305 2.963 2.770 0.8899 0.4305 0.1508 Baa -0.0023 -0.313 -0.112 -0.105 0.1673 -0.0881 0.9820 11 C(13) Bbb -0.0021 -0.286 -0.102 -0.095 -0.4156 0.8969 0.1513 Bcc 0.0045 0.599 0.214 0.200 0.8940 0.4334 -0.1134 Baa -0.0014 -0.744 -0.265 -0.248 0.2208 -0.3675 0.9034 12 H(1) Bbb -0.0013 -0.713 -0.254 -0.238 -0.5890 0.6880 0.4239 Bcc 0.0027 1.457 0.520 0.486 0.7774 0.6257 0.0646 Baa -0.0014 -0.735 -0.262 -0.245 -0.0069 0.2454 0.9694 13 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.3251 0.9162 -0.2343 Bcc 0.0026 1.363 0.486 0.455 0.9457 0.3167 -0.0734 Baa -0.0013 -0.680 -0.243 -0.227 0.0708 0.4568 0.8868 14 H(1) Bbb -0.0012 -0.614 -0.219 -0.205 -0.6096 0.7234 -0.3240 Bcc 0.0024 1.294 0.462 0.432 0.7895 0.5177 -0.3297 Baa -0.0130 -1.741 -0.621 -0.581 0.9881 0.0889 -0.1254 15 C(13) Bbb -0.0051 -0.687 -0.245 -0.229 -0.0833 0.9953 0.0493 Bcc 0.0181 2.428 0.866 0.810 0.1292 -0.0383 0.9909 Baa -0.0062 -3.286 -1.172 -1.096 0.7971 0.5035 -0.3333 16 H(1) Bbb -0.0058 -3.115 -1.112 -1.039 -0.3568 0.8381 0.4125 Bcc 0.0120 6.401 2.284 2.135 0.4871 -0.2099 0.8478 Baa -0.0035 -1.846 -0.659 -0.616 0.9927 0.0117 -0.1204 17 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.0543 0.8465 0.5297 Bcc 0.0062 3.286 1.172 1.096 0.1081 -0.5323 0.8396 Baa -0.0069 -3.687 -1.316 -1.230 0.7555 0.6169 0.2206 18 H(1) Bbb -0.0055 -2.948 -1.052 -0.983 -0.6464 0.7566 0.0982 Bcc 0.0124 6.636 2.368 2.213 -0.1063 -0.2168 0.9704 Baa -0.9045 65.448 23.353 21.831 -0.5086 0.7191 0.4736 19 O(17) Bbb -0.8125 58.795 20.980 19.612 -0.1647 -0.6211 0.7662 Bcc 1.7170 -124.243 -44.333 -41.443 0.8451 0.3117 0.4343 Baa -1.4875 107.633 38.406 35.903 -0.3925 0.9120 0.1190 20 O(17) Bbb -1.4403 104.219 37.188 34.764 -0.3673 -0.2740 0.8888 Bcc 2.9278 -211.852 -75.594 -70.666 0.8432 0.3052 0.4425 Baa -0.0099 0.720 0.257 0.240 0.4880 0.5179 0.7025 21 O(17) Bbb -0.0086 0.620 0.221 0.207 -0.4368 0.8418 -0.3171 Bcc 0.0185 -1.340 -0.478 -0.447 0.7556 0.1521 -0.6371 Baa -0.0114 -6.058 -2.162 -2.021 0.6169 -0.3224 0.7180 22 H(1) Bbb -0.0107 -5.689 -2.030 -1.898 0.2014 0.9465 0.2520 Bcc 0.0220 11.746 4.191 3.918 0.7609 0.0108 -0.6488 --------------------------------------------------------------------------------- 1\1\GINC-NODE145\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,3.1107907 515,-1.0168830907,-0.1596287549\C,2.1019750592,-1.4086837597,-0.284028 703\H,1.9737906014,-1.7283733406,-1.3176084597\H,1.985636238,-2.278798 7358,0.361053891\C,1.0627896898,-0.3629120782,0.087801572\C,-0.3494645 888,-0.9590464897,-0.0150233482\H,-0.3557054498,-1.6816778995,-0.83440 62009\H,-0.5187857096,-1.5226377689,0.9064353293\C,-1.539879328,-0.019 9597432,-0.2379612475\H,-1.4282337376,0.4513801226,-1.2200477034\C,-2. 835785393,-0.8093859453,-0.2266319102\H,-2.8201787597,-1.5988519685,-0 .9780781427\H,-3.6757108964,-0.1482976901,-0.4321600535\H,-2.989772582 1,-1.26373103,0.753167295\C,1.3779893547,0.2501717729,1.4420287515\H,2 .3461698425,0.7491771599,1.4132619048\H,1.4275336336,-0.5526868595,2.1 772716703\H,0.6204614594,0.9531521307,1.7701297052\O,1.2488094665,0.65 35562666,-0.9754519846\O,0.7036100787,1.8033758916,-0.7245751861\O,-1. 6537895644,0.984882719,0.7527319628\H,-0.988276166,1.6487243364,0.5547 826127\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0503278\S2=0.754664 \S2-1=0.\S2A=0.750014\RMSD=5.107e-09\RMSF=3.174e-05\Dipole=0.5104282,- 1.0349671,0.1007795\Quadrupole=0.1795188,0.1865331,-0.3660519,-0.17110 98,3.4879232,0.8589727\PG=C01 [X(C6H13O3)]\\@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 7 days 6 hours 59 minutes 57.7 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 23:50:21 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: "c5t-oh-avtz-r08.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,3.1107907515,-1.0168830907,-0.1596287549 C,0,2.1019750592,-1.4086837597,-0.284028703 H,0,1.9737906014,-1.7283733406,-1.3176084597 H,0,1.985636238,-2.2787987358,0.361053891 C,0,1.0627896898,-0.3629120782,0.087801572 C,0,-0.3494645888,-0.9590464897,-0.0150233482 H,0,-0.3557054498,-1.6816778995,-0.8344062009 H,0,-0.5187857096,-1.5226377689,0.9064353293 C,0,-1.539879328,-0.0199597432,-0.2379612475 H,0,-1.4282337376,0.4513801226,-1.2200477034 C,0,-2.835785393,-0.8093859453,-0.2266319102 H,0,-2.8201787597,-1.5988519685,-0.9780781427 H,0,-3.6757108964,-0.1482976901,-0.4321600535 H,0,-2.9897725821,-1.26373103,0.753167295 C,0,1.3779893547,0.2501717729,1.4420287515 H,0,2.3461698425,0.7491771599,1.4132619048 H,0,1.4275336336,-0.5526868595,2.1772716703 H,0,0.6204614594,0.9531521307,1.7701297052 O,0,1.2488094665,0.6535562666,-0.9754519846 O,0,0.7036100787,1.8033758916,-0.7245751861 O,0,-1.6537895644,0.984882719,0.7527319628 H,0,-0.988276166,1.6487243364,0.5547826127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5205 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5364 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5196 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4827 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5325 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.095 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5175 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4157 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.09 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0909 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0843 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.297 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9606 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8347 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.575 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.955 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3511 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6966 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3633 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.1825 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7117 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.1463 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.0077 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.4718 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.6616 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.1853 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.6164 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 119.0771 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8727 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.9636 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.5525 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.3622 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.0894 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 113.3058 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.5231 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.287 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 107.1764 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.0637 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.9756 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.1151 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.709 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.6349 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.2772 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.2157 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 108.2674 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 112.726 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.3496 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.3818 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.7731 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 114.6019 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 106.8915 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -176.702 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -49.6594 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 67.0412 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 62.3517 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -170.6057 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -53.9051 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -56.9567 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 70.0859 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) -173.2136 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -33.6719 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 80.9641 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -155.9519 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -158.8558 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -44.2198 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 78.8642 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 77.9042 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -167.4597 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -44.3758 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 61.3397 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -57.0088 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) -176.1366 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -173.7577 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 67.8937 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -51.234 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -50.6209 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -168.9694 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 71.9028 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -164.548 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 78.6815 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -47.0923 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 64.7515 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -176.706 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -56.7101 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -58.134 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 60.4086 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -179.5956 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -173.1239 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -54.5813 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 65.4145 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -56.9403 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -177.3199 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 63.4385 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 61.5033 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -58.8762 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -178.1178 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 179.4189 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 59.0393 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -60.2023 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 76.8675 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -44.0735 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -161.49 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.110791 -1.016883 -0.159629 2 6 0 2.101975 -1.408684 -0.284029 3 1 0 1.973791 -1.728373 -1.317608 4 1 0 1.985636 -2.278799 0.361054 5 6 0 1.062790 -0.362912 0.087802 6 6 0 -0.349465 -0.959046 -0.015023 7 1 0 -0.355705 -1.681678 -0.834406 8 1 0 -0.518786 -1.522638 0.906435 9 6 0 -1.539879 -0.019960 -0.237961 10 1 0 -1.428234 0.451380 -1.220048 11 6 0 -2.835785 -0.809386 -0.226632 12 1 0 -2.820179 -1.598852 -0.978078 13 1 0 -3.675711 -0.148298 -0.432160 14 1 0 -2.989773 -1.263731 0.753167 15 6 0 1.377989 0.250172 1.442029 16 1 0 2.346170 0.749177 1.413262 17 1 0 1.427534 -0.552687 2.177272 18 1 0 0.620461 0.953152 1.770130 19 8 0 1.248809 0.653556 -0.975452 20 8 0 0.703610 1.803376 -0.724575 21 8 0 -1.653790 0.984883 0.752732 22 1 0 -0.988276 1.648724 0.554783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089354 0.000000 3 H 1.771978 1.089458 0.000000 4 H 1.769043 1.089388 1.766640 0.000000 5 C 2.164072 1.520461 2.160922 2.144046 0.000000 6 C 3.463758 2.506810 2.772383 2.708482 1.536363 7 H 3.593588 2.533305 2.379541 2.695841 2.145166 8 H 3.816557 2.880725 3.346884 2.672330 2.125207 9 C 4.756966 3.897920 4.053417 4.229708 2.645302 10 H 4.887027 4.098578 4.041610 4.648469 2.928948 11 C 5.950572 4.974327 5.016651 5.074510 3.936635 12 H 6.015392 4.974482 4.807723 5.035023 4.212017 13 H 6.847285 5.915418 5.932750 6.100744 4.771772 14 H 6.173411 5.198334 5.398237 5.093016 4.204456 15 C 2.678308 2.501046 3.447494 2.816635 1.519590 16 H 2.485478 2.756228 3.706019 3.225797 2.154217 17 H 2.917180 2.691765 3.727576 2.567019 2.129539 18 H 3.715743 3.463050 4.307691 3.780834 2.181263 19 O 2.631142 2.336406 2.513217 3.305733 1.482673 20 O 3.750672 3.530840 3.799776 4.414332 2.341318 21 O 5.247923 4.572724 4.980703 4.904126 3.104591 22 H 4.941477 4.427302 4.866670 4.930225 2.910605 6 7 8 9 10 6 C 0.000000 7 H 1.092531 0.000000 8 H 1.093339 1.755682 0.000000 9 C 1.532538 2.125870 2.147165 0.000000 10 H 2.145957 2.418465 3.040686 1.095043 0.000000 11 C 2.499794 2.698348 2.676015 1.517463 2.134855 12 H 2.727866 2.470047 2.975502 2.163294 2.489882 13 H 3.448946 3.679061 3.694161 2.148479 2.455918 14 H 2.766618 3.103768 2.489237 2.152090 3.045257 15 C 2.563066 3.452520 2.650938 3.377765 3.873245 16 H 3.496351 4.273312 3.691339 4.291793 4.611846 17 H 2.851142 3.677603 2.518728 3.862990 4.550312 18 H 2.789988 3.831297 2.858914 3.105873 3.659247 19 O 2.465236 2.836843 3.376642 2.962145 2.695786 20 O 3.040297 3.644148 3.900873 2.931653 2.572575 21 O 2.463650 3.363715 2.756722 1.415683 2.056054 22 H 2.744673 3.663546 3.225154 1.928008 2.185685 11 12 13 14 15 11 C 0.000000 12 H 1.090033 0.000000 13 H 1.088464 1.770330 0.000000 14 H 1.090939 1.771519 1.766268 0.000000 15 C 4.654352 5.186562 5.404743 4.673733 0.000000 16 H 5.654293 6.158158 6.361925 5.741063 1.089590 17 H 4.901075 5.393863 5.745935 4.695344 1.089779 18 H 4.363398 5.089536 4.951805 4.356900 1.084288 19 O 4.402823 4.650808 5.018868 4.962831 2.454306 20 O 4.427391 4.904743 4.803435 5.023141 2.749801 21 O 2.361285 3.321423 2.603120 2.615552 3.194779 22 H 3.172728 4.031412 3.380185 3.539455 2.888316 16 17 18 19 20 16 H 0.000000 17 H 1.767046 0.000000 18 H 1.773987 1.756326 0.000000 19 O 2.630456 3.380330 2.832454 0.000000 20 O 2.894769 3.807337 2.636920 1.297022 0.000000 21 O 4.060977 3.726659 2.491651 3.394330 2.899948 22 H 3.558750 3.648948 2.132821 2.887305 2.126770 21 22 21 O 0.000000 22 H 0.960613 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.111463 -1.013634 -0.143939 2 6 0 2.103039 -1.406008 -0.269707 3 1 0 1.978334 -1.731100 -1.302027 4 1 0 1.984433 -2.272722 0.379527 5 6 0 1.062693 -0.358226 0.093109 6 6 0 -0.349258 -0.954788 -0.011382 7 1 0 -0.352784 -1.681702 -0.826984 8 1 0 -0.521756 -1.513530 0.912437 9 6 0 -1.538824 -0.016795 -0.243276 10 1 0 -1.423804 0.449384 -1.227435 11 6 0 -2.834833 -0.806056 -0.232209 12 1 0 -2.816748 -1.599450 -0.979450 13 1 0 -3.673996 -0.145993 -0.444047 14 1 0 -2.992185 -1.255250 0.749430 15 6 0 1.373352 0.261923 1.445167 16 1 0 2.341670 0.760700 1.417072 17 1 0 1.420328 -0.537076 2.184771 18 1 0 0.614779 0.966668 1.767008 19 8 0 1.252412 0.652643 -0.974818 20 8 0 0.706469 1.803802 -0.731822 21 8 0 -1.656004 0.993233 0.741746 22 1 0 -0.989762 1.655980 0.542580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3081552 1.1786878 1.0208995 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.7026138940 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.6875249825 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.52D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r08.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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050327779 A.U. after 2 cycles NFock= 2 Conv=0.68D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.12254986D+03 **** Warning!!: The largest beta MO coefficient is 0.11758259D+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= 7.09D+01 1.44D+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= 7.22D+00 3.52D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.42D-01 7.32D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.21D-03 1.08D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.30D-05 7.36D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.55D-07 8.00D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.71D-09 6.14D-06. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.58D-11 4.76D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.08D-13 6.57D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-14 8.03D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.27D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 509 with 69 vectors. Isotropic polarizability for W= 0.000000 88.30 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 -- -19.37813 -19.32958 -19.24339 -10.37111 -10.33941 Alpha occ. eigenvalues -- -10.29572 -10.29387 -10.28753 -10.27288 -1.31431 Alpha occ. eigenvalues -- -1.12334 -1.00356 -0.89791 -0.86805 -0.80865 Alpha occ. eigenvalues -- -0.79685 -0.69669 -0.67868 -0.62758 -0.61447 Alpha occ. eigenvalues -- -0.59458 -0.58407 -0.55013 -0.53673 -0.50385 Alpha occ. eigenvalues -- -0.50088 -0.49227 -0.48302 -0.47765 -0.46983 Alpha occ. eigenvalues -- -0.45563 -0.44485 -0.43516 -0.40605 -0.37386 Alpha occ. eigenvalues -- -0.36741 -0.35357 Alpha virt. eigenvalues -- 0.02676 0.03463 0.03811 0.04051 0.05193 Alpha virt. eigenvalues -- 0.05432 0.05725 0.06045 0.06621 0.07385 Alpha virt. eigenvalues -- 0.08098 0.08216 0.08694 0.09997 0.10837 Alpha virt. eigenvalues -- 0.11103 0.11516 0.11853 0.12241 0.12808 Alpha virt. eigenvalues -- 0.13097 0.13313 0.13800 0.14377 0.14484 Alpha virt. eigenvalues -- 0.14685 0.14921 0.15622 0.16183 0.16828 Alpha virt. eigenvalues -- 0.16914 0.17090 0.18145 0.18514 0.19009 Alpha virt. eigenvalues -- 0.19489 0.20241 0.20847 0.21017 0.22627 Alpha virt. eigenvalues -- 0.22970 0.23354 0.23495 0.23711 0.23975 Alpha virt. eigenvalues -- 0.24540 0.24811 0.25562 0.25891 0.26694 Alpha virt. eigenvalues -- 0.27220 0.27482 0.27743 0.28169 0.28889 Alpha virt. eigenvalues -- 0.29312 0.29544 0.30545 0.30678 0.30923 Alpha virt. eigenvalues -- 0.30999 0.32327 0.32727 0.33346 0.33532 Alpha virt. eigenvalues -- 0.34124 0.34649 0.35220 0.35447 0.36344 Alpha virt. eigenvalues -- 0.36497 0.36902 0.37130 0.37445 0.37783 Alpha virt. eigenvalues -- 0.37970 0.38249 0.39070 0.39518 0.40265 Alpha virt. eigenvalues -- 0.40504 0.40729 0.41027 0.41555 0.41821 Alpha virt. eigenvalues -- 0.42990 0.43191 0.43617 0.43835 0.44543 Alpha virt. eigenvalues -- 0.44800 0.45142 0.45716 0.45904 0.46311 Alpha virt. eigenvalues -- 0.46607 0.47207 0.48332 0.48402 0.48706 Alpha virt. eigenvalues -- 0.49273 0.49773 0.50179 0.51133 0.51475 Alpha virt. eigenvalues -- 0.51825 0.52112 0.52381 0.53469 0.53564 Alpha virt. eigenvalues -- 0.54428 0.55045 0.55755 0.55971 0.56187 Alpha virt. eigenvalues -- 0.56537 0.57138 0.57497 0.58194 0.58515 Alpha virt. eigenvalues -- 0.58847 0.59309 0.60335 0.61090 0.61766 Alpha virt. eigenvalues -- 0.61960 0.62367 0.63223 0.63656 0.64766 Alpha virt. eigenvalues -- 0.65438 0.65769 0.66221 0.67068 0.67692 Alpha virt. eigenvalues -- 0.68145 0.69422 0.69783 0.71315 0.71592 Alpha virt. eigenvalues -- 0.72672 0.72892 0.73812 0.74587 0.75001 Alpha virt. eigenvalues -- 0.75964 0.76696 0.77307 0.77972 0.78265 Alpha virt. eigenvalues -- 0.78795 0.79036 0.79907 0.80128 0.80856 Alpha virt. eigenvalues -- 0.81396 0.81795 0.82575 0.83698 0.84195 Alpha virt. eigenvalues -- 0.84337 0.85854 0.86779 0.86842 0.87978 Alpha virt. eigenvalues -- 0.88327 0.88866 0.89093 0.89363 0.89827 Alpha virt. eigenvalues -- 0.90507 0.90816 0.91507 0.92006 0.92600 Alpha virt. eigenvalues -- 0.92996 0.93626 0.94920 0.95139 0.95503 Alpha virt. eigenvalues -- 0.96429 0.96930 0.97615 0.97880 0.98294 Alpha virt. eigenvalues -- 0.98840 0.99160 0.99585 1.00187 1.01022 Alpha virt. eigenvalues -- 1.01914 1.02500 1.03000 1.03611 1.04825 Alpha virt. eigenvalues -- 1.05672 1.05857 1.06563 1.07225 1.07949 Alpha virt. eigenvalues -- 1.08870 1.09560 1.09849 1.10186 1.10842 Alpha virt. eigenvalues -- 1.12193 1.12537 1.12880 1.13345 1.14253 Alpha virt. eigenvalues -- 1.14869 1.15765 1.16529 1.16749 1.17536 Alpha virt. eigenvalues -- 1.18103 1.18871 1.19609 1.20450 1.20765 Alpha virt. eigenvalues -- 1.21990 1.22306 1.22600 1.22746 1.23655 Alpha virt. eigenvalues -- 1.24626 1.25786 1.26916 1.27639 1.27889 Alpha virt. eigenvalues -- 1.28294 1.28818 1.29480 1.30511 1.31174 Alpha virt. eigenvalues -- 1.32178 1.33706 1.34572 1.34999 1.35702 Alpha virt. eigenvalues -- 1.36761 1.37267 1.37567 1.38332 1.38919 Alpha virt. eigenvalues -- 1.40379 1.40713 1.41493 1.41804 1.42630 Alpha virt. eigenvalues -- 1.43976 1.44870 1.44962 1.45758 1.46501 Alpha virt. eigenvalues -- 1.47047 1.47602 1.48855 1.49571 1.50788 Alpha virt. eigenvalues -- 1.51770 1.52345 1.52680 1.53636 1.53766 Alpha virt. eigenvalues -- 1.54796 1.55423 1.55896 1.56985 1.57625 Alpha virt. eigenvalues -- 1.58170 1.58607 1.59010 1.59190 1.59652 Alpha virt. eigenvalues -- 1.60129 1.60985 1.61656 1.62760 1.63013 Alpha virt. eigenvalues -- 1.63665 1.64515 1.65035 1.65952 1.66185 Alpha virt. eigenvalues -- 1.67250 1.68169 1.68375 1.69195 1.69572 Alpha virt. eigenvalues -- 1.70163 1.70663 1.71484 1.72085 1.72657 Alpha virt. eigenvalues -- 1.73459 1.74519 1.75613 1.76216 1.76780 Alpha virt. eigenvalues -- 1.77355 1.77950 1.78945 1.79407 1.80457 Alpha virt. eigenvalues -- 1.81275 1.81628 1.82676 1.83050 1.84202 Alpha virt. eigenvalues -- 1.84599 1.86147 1.86876 1.87594 1.88640 Alpha virt. eigenvalues -- 1.90088 1.90962 1.91523 1.91875 1.93014 Alpha virt. eigenvalues -- 1.93283 1.95013 1.96008 1.96643 1.97427 Alpha virt. eigenvalues -- 1.97604 1.99158 2.00120 2.01627 2.02352 Alpha virt. eigenvalues -- 2.02888 2.03859 2.04201 2.05767 2.05932 Alpha virt. eigenvalues -- 2.08034 2.08348 2.09031 2.10790 2.10848 Alpha virt. eigenvalues -- 2.11366 2.12225 2.13309 2.13552 2.14966 Alpha virt. eigenvalues -- 2.15681 2.17678 2.18670 2.19518 2.20840 Alpha virt. eigenvalues -- 2.21391 2.22384 2.22790 2.23475 2.24720 Alpha virt. eigenvalues -- 2.25979 2.27459 2.28586 2.30269 2.30887 Alpha virt. eigenvalues -- 2.31985 2.33160 2.34279 2.35950 2.36665 Alpha virt. eigenvalues -- 2.37433 2.39349 2.40430 2.41284 2.42422 Alpha virt. eigenvalues -- 2.44310 2.45354 2.46999 2.47312 2.49892 Alpha virt. eigenvalues -- 2.52322 2.53349 2.53882 2.56142 2.57404 Alpha virt. eigenvalues -- 2.59167 2.60737 2.61724 2.63654 2.64709 Alpha virt. eigenvalues -- 2.67205 2.68196 2.70382 2.72364 2.73360 Alpha virt. eigenvalues -- 2.74902 2.77542 2.78766 2.79689 2.82684 Alpha virt. eigenvalues -- 2.84956 2.86784 2.88293 2.89828 2.92739 Alpha virt. eigenvalues -- 2.95104 2.97635 2.98820 2.99532 3.02652 Alpha virt. eigenvalues -- 3.03943 3.06422 3.07533 3.09646 3.11404 Alpha virt. eigenvalues -- 3.12755 3.15438 3.16347 3.20362 3.23187 Alpha virt. eigenvalues -- 3.24896 3.25896 3.27936 3.29921 3.30640 Alpha virt. eigenvalues -- 3.31920 3.33237 3.34038 3.36261 3.37635 Alpha virt. eigenvalues -- 3.38671 3.39829 3.40879 3.41915 3.44242 Alpha virt. eigenvalues -- 3.45036 3.46012 3.46186 3.47915 3.48476 Alpha virt. eigenvalues -- 3.49832 3.50930 3.51591 3.52875 3.52941 Alpha virt. eigenvalues -- 3.55666 3.56034 3.58028 3.58571 3.58963 Alpha virt. eigenvalues -- 3.60430 3.60946 3.62261 3.62929 3.64060 Alpha virt. eigenvalues -- 3.65367 3.66282 3.67358 3.68056 3.68887 Alpha virt. eigenvalues -- 3.70187 3.71271 3.72108 3.73358 3.74218 Alpha virt. eigenvalues -- 3.75435 3.75804 3.77755 3.78732 3.79151 Alpha virt. eigenvalues -- 3.81049 3.82930 3.83505 3.84879 3.86267 Alpha virt. eigenvalues -- 3.87590 3.88940 3.90450 3.90910 3.93020 Alpha virt. eigenvalues -- 3.93384 3.94911 3.95086 3.96309 3.97789 Alpha virt. eigenvalues -- 3.98064 3.99003 4.00866 4.01727 4.02568 Alpha virt. eigenvalues -- 4.04275 4.05727 4.06717 4.07236 4.08099 Alpha virt. eigenvalues -- 4.09244 4.10416 4.11175 4.12532 4.13087 Alpha virt. eigenvalues -- 4.13950 4.15207 4.16512 4.16944 4.19110 Alpha virt. eigenvalues -- 4.20175 4.20945 4.23504 4.24650 4.25703 Alpha virt. eigenvalues -- 4.26642 4.28976 4.29828 4.32164 4.34083 Alpha virt. eigenvalues -- 4.37072 4.38830 4.39464 4.41067 4.42335 Alpha virt. eigenvalues -- 4.43413 4.44354 4.46565 4.46621 4.48423 Alpha virt. eigenvalues -- 4.49837 4.50913 4.53260 4.54055 4.55245 Alpha virt. eigenvalues -- 4.55527 4.57021 4.57933 4.60261 4.61692 Alpha virt. eigenvalues -- 4.62239 4.62754 4.63484 4.64684 4.68221 Alpha virt. eigenvalues -- 4.70072 4.71047 4.71678 4.72473 4.75143 Alpha virt. eigenvalues -- 4.75620 4.77570 4.79614 4.80257 4.82038 Alpha virt. eigenvalues -- 4.82831 4.84630 4.87822 4.88167 4.89216 Alpha virt. eigenvalues -- 4.90333 4.92739 4.93571 4.94013 4.94562 Alpha virt. eigenvalues -- 4.97301 4.99166 5.01252 5.02054 5.03813 Alpha virt. eigenvalues -- 5.05221 5.07233 5.08016 5.09410 5.10706 Alpha virt. eigenvalues -- 5.11595 5.12936 5.14690 5.16405 5.17103 Alpha virt. eigenvalues -- 5.19387 5.19913 5.20946 5.22328 5.23404 Alpha virt. eigenvalues -- 5.24325 5.25726 5.26730 5.29271 5.30808 Alpha virt. eigenvalues -- 5.31772 5.32833 5.35492 5.36559 5.37430 Alpha virt. eigenvalues -- 5.38846 5.40281 5.43314 5.44693 5.46800 Alpha virt. eigenvalues -- 5.49134 5.50367 5.51661 5.52176 5.54397 Alpha virt. eigenvalues -- 5.58023 5.60536 5.62640 5.64036 5.66637 Alpha virt. eigenvalues -- 5.68716 5.70360 5.74625 5.81372 5.82211 Alpha virt. eigenvalues -- 5.82974 5.86459 5.87480 5.89556 5.91201 Alpha virt. eigenvalues -- 5.92535 5.94868 5.96357 5.97896 5.99388 Alpha virt. eigenvalues -- 6.01714 6.01876 6.04769 6.07859 6.11048 Alpha virt. eigenvalues -- 6.12629 6.14469 6.28407 6.32612 6.35712 Alpha virt. eigenvalues -- 6.38464 6.44405 6.46363 6.50185 6.53149 Alpha virt. eigenvalues -- 6.53603 6.56491 6.58227 6.58963 6.60637 Alpha virt. eigenvalues -- 6.65971 6.66624 6.67760 6.71287 6.72946 Alpha virt. eigenvalues -- 6.74550 6.76552 6.80043 6.84264 6.88958 Alpha virt. eigenvalues -- 6.92728 6.95648 7.02853 7.05684 7.08124 Alpha virt. eigenvalues -- 7.10282 7.19456 7.22802 7.24626 7.28096 Alpha virt. eigenvalues -- 7.29252 7.34004 7.38461 7.45690 7.49944 Alpha virt. eigenvalues -- 7.53985 7.71094 7.84977 7.95400 8.03812 Alpha virt. eigenvalues -- 8.30524 8.45418 14.07017 15.82597 16.57573 Alpha virt. eigenvalues -- 17.59110 17.77923 18.06066 18.33037 18.52768 Alpha virt. eigenvalues -- 19.64784 Beta occ. eigenvalues -- -19.36866 -19.31326 -19.24335 -10.37143 -10.33942 Beta occ. eigenvalues -- -10.29544 -10.29386 -10.28740 -10.27286 -1.28537 Beta occ. eigenvalues -- -1.12319 -0.98150 -0.88438 -0.86140 -0.80773 Beta occ. eigenvalues -- -0.79594 -0.69385 -0.67011 -0.62370 -0.59314 Beta occ. eigenvalues -- -0.58178 -0.56982 -0.54029 -0.51228 -0.50014 Beta occ. eigenvalues -- -0.49948 -0.48875 -0.47897 -0.47153 -0.46551 Beta occ. eigenvalues -- -0.45381 -0.44377 -0.42482 -0.40395 -0.35912 Beta occ. eigenvalues -- -0.34939 Beta virt. eigenvalues -- -0.03991 0.02677 0.03472 0.03813 0.04067 Beta virt. eigenvalues -- 0.05205 0.05445 0.05738 0.06058 0.06618 Beta virt. eigenvalues -- 0.07402 0.08099 0.08230 0.08707 0.10022 Beta virt. eigenvalues -- 0.10856 0.11112 0.11551 0.11920 0.12257 Beta virt. eigenvalues -- 0.12832 0.13229 0.13368 0.13849 0.14446 Beta virt. eigenvalues -- 0.14496 0.14764 0.14928 0.15642 0.16230 Beta virt. eigenvalues -- 0.16862 0.16924 0.17299 0.18287 0.18540 Beta virt. eigenvalues -- 0.19117 0.19613 0.20259 0.21010 0.21183 Beta virt. eigenvalues -- 0.22699 0.23029 0.23507 0.23521 0.23815 Beta virt. eigenvalues -- 0.24122 0.24588 0.24862 0.25619 0.25987 Beta virt. eigenvalues -- 0.26797 0.27548 0.27561 0.27804 0.28460 Beta virt. eigenvalues -- 0.28926 0.29494 0.29573 0.30661 0.30693 Beta virt. eigenvalues -- 0.31020 0.31090 0.32356 0.32736 0.33417 Beta virt. eigenvalues -- 0.33588 0.34144 0.34660 0.35240 0.35483 Beta virt. eigenvalues -- 0.36449 0.36522 0.36949 0.37138 0.37467 Beta virt. eigenvalues -- 0.37803 0.37979 0.38267 0.39138 0.39547 Beta virt. eigenvalues -- 0.40283 0.40597 0.40764 0.41057 0.41601 Beta virt. eigenvalues -- 0.41839 0.43037 0.43224 0.43659 0.43849 Beta virt. eigenvalues -- 0.44585 0.44818 0.45145 0.45768 0.45941 Beta virt. eigenvalues -- 0.46333 0.46613 0.47224 0.48349 0.48434 Beta virt. eigenvalues -- 0.48712 0.49285 0.49808 0.50182 0.51144 Beta virt. eigenvalues -- 0.51518 0.51823 0.52137 0.52400 0.53482 Beta virt. eigenvalues -- 0.53585 0.54482 0.55098 0.55803 0.55995 Beta virt. eigenvalues -- 0.56250 0.56546 0.57161 0.57530 0.58211 Beta virt. eigenvalues -- 0.58529 0.58881 0.59404 0.60366 0.61153 Beta virt. eigenvalues -- 0.61795 0.61977 0.62393 0.63238 0.63733 Beta virt. eigenvalues -- 0.64788 0.65517 0.65793 0.66292 0.67098 Beta virt. eigenvalues -- 0.67762 0.68176 0.69437 0.69836 0.71339 Beta virt. eigenvalues -- 0.71641 0.72707 0.73005 0.73833 0.74676 Beta virt. eigenvalues -- 0.75026 0.76028 0.76723 0.77343 0.78014 Beta virt. eigenvalues -- 0.78290 0.78992 0.79080 0.79939 0.80179 Beta virt. eigenvalues -- 0.80892 0.81456 0.81855 0.82627 0.83758 Beta virt. eigenvalues -- 0.84269 0.84404 0.85912 0.86789 0.86995 Beta virt. eigenvalues -- 0.88050 0.88361 0.88895 0.89122 0.89490 Beta virt. eigenvalues -- 0.89911 0.90530 0.90880 0.91576 0.92074 Beta virt. eigenvalues -- 0.92710 0.93027 0.93663 0.95021 0.95184 Beta virt. eigenvalues -- 0.95658 0.96444 0.97011 0.97720 0.97904 Beta virt. eigenvalues -- 0.98350 0.98910 0.99266 0.99665 1.00247 Beta virt. eigenvalues -- 1.01044 1.01997 1.02609 1.03027 1.03650 Beta virt. eigenvalues -- 1.04920 1.05759 1.05875 1.06630 1.07428 Beta virt. eigenvalues -- 1.07997 1.08904 1.09586 1.09919 1.10233 Beta virt. eigenvalues -- 1.10867 1.12260 1.12659 1.12967 1.13422 Beta virt. eigenvalues -- 1.14320 1.14924 1.15809 1.16605 1.16790 Beta virt. eigenvalues -- 1.17548 1.18165 1.18913 1.19641 1.20467 Beta virt. eigenvalues -- 1.20818 1.22012 1.22372 1.22671 1.22760 Beta virt. eigenvalues -- 1.23860 1.24702 1.25804 1.26975 1.27686 Beta virt. eigenvalues -- 1.27971 1.28336 1.28879 1.29533 1.30612 Beta virt. eigenvalues -- 1.31190 1.32234 1.33724 1.34654 1.35057 Beta virt. eigenvalues -- 1.35832 1.36799 1.37273 1.37646 1.38417 Beta virt. eigenvalues -- 1.38974 1.40400 1.40797 1.41556 1.41848 Beta virt. eigenvalues -- 1.42692 1.44066 1.44954 1.45127 1.45965 Beta virt. eigenvalues -- 1.46709 1.47099 1.47649 1.48922 1.49725 Beta virt. eigenvalues -- 1.50803 1.51809 1.52354 1.52746 1.53691 Beta virt. eigenvalues -- 1.53815 1.54843 1.55486 1.55984 1.57021 Beta virt. eigenvalues -- 1.57665 1.58210 1.58636 1.59104 1.59282 Beta virt. eigenvalues -- 1.59689 1.60164 1.61044 1.61690 1.62778 Beta virt. eigenvalues -- 1.63056 1.63768 1.64539 1.65136 1.65990 Beta virt. eigenvalues -- 1.66279 1.67312 1.68215 1.68444 1.69241 Beta virt. eigenvalues -- 1.69595 1.70275 1.70768 1.71542 1.72138 Beta virt. eigenvalues -- 1.72713 1.73494 1.74620 1.75681 1.76316 Beta virt. eigenvalues -- 1.76804 1.77452 1.78032 1.79037 1.79486 Beta virt. eigenvalues -- 1.80499 1.81353 1.81817 1.82712 1.83111 Beta virt. eigenvalues -- 1.84289 1.84701 1.86251 1.86929 1.87719 Beta virt. eigenvalues -- 1.88671 1.90202 1.90991 1.91601 1.92044 Beta virt. eigenvalues -- 1.93060 1.93413 1.95096 1.96171 1.96781 Beta virt. eigenvalues -- 1.97585 1.97803 1.99311 2.00249 2.01798 Beta virt. eigenvalues -- 2.02526 2.03033 2.03994 2.04419 2.05882 Beta virt. eigenvalues -- 2.06029 2.08113 2.08501 2.09287 2.10857 Beta virt. eigenvalues -- 2.11022 2.11665 2.12360 2.13400 2.13815 Beta virt. eigenvalues -- 2.15175 2.15814 2.17759 2.18780 2.19882 Beta virt. eigenvalues -- 2.20945 2.21628 2.22490 2.23225 2.23731 Beta virt. eigenvalues -- 2.25022 2.26060 2.28167 2.28977 2.30638 Beta virt. eigenvalues -- 2.31056 2.32638 2.33363 2.34455 2.36336 Beta virt. eigenvalues -- 2.36834 2.37745 2.39507 2.40605 2.41575 Beta virt. eigenvalues -- 2.42620 2.44729 2.45483 2.47239 2.47753 Beta virt. eigenvalues -- 2.50184 2.52538 2.53770 2.54139 2.56521 Beta virt. eigenvalues -- 2.57685 2.59495 2.61052 2.62110 2.64019 Beta virt. eigenvalues -- 2.64982 2.67507 2.68644 2.70620 2.72614 Beta virt. eigenvalues -- 2.73697 2.75061 2.77680 2.79266 2.80083 Beta virt. eigenvalues -- 2.83041 2.85121 2.86988 2.88588 2.90123 Beta virt. eigenvalues -- 2.92934 2.95271 2.97856 2.99204 2.99741 Beta virt. eigenvalues -- 3.02776 3.04048 3.06648 3.07820 3.09845 Beta virt. eigenvalues -- 3.11517 3.13001 3.15675 3.16828 3.20525 Beta virt. eigenvalues -- 3.23437 3.25082 3.26134 3.28153 3.30318 Beta virt. eigenvalues -- 3.31337 3.31968 3.33413 3.34245 3.36459 Beta virt. eigenvalues -- 3.37686 3.38840 3.39934 3.40932 3.42162 Beta virt. eigenvalues -- 3.44359 3.45108 3.46047 3.46379 3.47977 Beta virt. eigenvalues -- 3.48590 3.49908 3.50988 3.51682 3.52943 Beta virt. eigenvalues -- 3.53036 3.55704 3.56116 3.58183 3.58624 Beta virt. eigenvalues -- 3.59033 3.60517 3.61039 3.62333 3.63009 Beta virt. eigenvalues -- 3.64138 3.65434 3.66430 3.67394 3.68103 Beta virt. eigenvalues -- 3.68934 3.70240 3.71366 3.72185 3.73409 Beta virt. eigenvalues -- 3.74278 3.75504 3.75884 3.77834 3.78754 Beta virt. eigenvalues -- 3.79216 3.81114 3.83019 3.83588 3.84950 Beta virt. eigenvalues -- 3.86302 3.87683 3.88984 3.90510 3.90963 Beta virt. eigenvalues -- 3.93113 3.93412 3.94978 3.95140 3.96378 Beta virt. eigenvalues -- 3.97861 3.98133 3.99063 4.00975 4.01764 Beta virt. eigenvalues -- 4.02595 4.04346 4.05752 4.06781 4.07322 Beta virt. eigenvalues -- 4.08145 4.09326 4.10577 4.11229 4.12613 Beta virt. eigenvalues -- 4.13126 4.14048 4.15252 4.16563 4.17032 Beta virt. eigenvalues -- 4.19173 4.20205 4.21053 4.23575 4.24729 Beta virt. eigenvalues -- 4.25797 4.26691 4.29037 4.30050 4.32392 Beta virt. eigenvalues -- 4.34152 4.37211 4.38949 4.39674 4.41119 Beta virt. eigenvalues -- 4.42429 4.43632 4.44538 4.46625 4.46784 Beta virt. eigenvalues -- 4.48545 4.49910 4.51007 4.53567 4.54138 Beta virt. eigenvalues -- 4.55292 4.55656 4.57308 4.57993 4.60459 Beta virt. eigenvalues -- 4.62021 4.62264 4.62885 4.63792 4.65566 Beta virt. eigenvalues -- 4.68488 4.70149 4.71221 4.71737 4.72564 Beta virt. eigenvalues -- 4.75509 4.76087 4.77709 4.80287 4.80568 Beta virt. eigenvalues -- 4.82194 4.83142 4.84862 4.88114 4.88320 Beta virt. eigenvalues -- 4.89338 4.90477 4.93054 4.93705 4.94127 Beta virt. eigenvalues -- 4.94711 4.97422 4.99333 5.01449 5.02233 Beta virt. eigenvalues -- 5.03874 5.05297 5.07409 5.08299 5.09451 Beta virt. eigenvalues -- 5.10805 5.11806 5.12994 5.14877 5.16569 Beta virt. eigenvalues -- 5.17288 5.19480 5.19988 5.20994 5.22449 Beta virt. eigenvalues -- 5.23427 5.24356 5.25864 5.26842 5.29318 Beta virt. eigenvalues -- 5.30968 5.31849 5.32866 5.35564 5.36645 Beta virt. eigenvalues -- 5.37486 5.38901 5.40340 5.43406 5.44741 Beta virt. eigenvalues -- 5.46825 5.49222 5.50408 5.51701 5.52261 Beta virt. eigenvalues -- 5.54533 5.58083 5.60601 5.62686 5.64107 Beta virt. eigenvalues -- 5.66666 5.68775 5.70420 5.74692 5.81779 Beta virt. eigenvalues -- 5.82497 5.83490 5.86528 5.87685 5.89603 Beta virt. eigenvalues -- 5.91485 5.92598 5.94921 5.96502 5.98298 Beta virt. eigenvalues -- 5.99779 6.01922 6.02778 6.05480 6.08270 Beta virt. eigenvalues -- 6.12283 6.12758 6.14862 6.29663 6.33954 Beta virt. eigenvalues -- 6.36466 6.40959 6.44829 6.47252 6.52665 Beta virt. eigenvalues -- 6.54105 6.55909 6.57032 6.58478 6.59418 Beta virt. eigenvalues -- 6.61232 6.66828 6.68417 6.69444 6.71739 Beta virt. eigenvalues -- 6.73351 6.75681 6.77256 6.81547 6.84454 Beta virt. eigenvalues -- 6.92882 6.96915 6.98342 7.05132 7.08181 Beta virt. eigenvalues -- 7.10016 7.10776 7.21649 7.24148 7.26628 Beta virt. eigenvalues -- 7.29177 7.29933 7.36778 7.38719 7.47329 Beta virt. eigenvalues -- 7.51164 7.55721 7.71167 7.86086 7.95467 Beta virt. eigenvalues -- 8.05156 8.30576 8.46392 14.09622 15.84067 Beta virt. eigenvalues -- 16.57590 17.59102 17.77925 18.06065 18.33074 Beta virt. eigenvalues -- 18.52794 19.64822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385465 0.417958 -0.004645 0.002122 -0.037569 -0.004057 2 C 0.417958 7.149828 0.509980 0.415756 -0.788372 -0.117997 3 H -0.004645 0.509980 0.401442 -0.000043 -0.103495 -0.047788 4 H 0.002122 0.415756 -0.000043 0.353584 -0.072826 0.017077 5 C -0.037569 -0.788372 -0.103495 -0.072826 7.027857 -0.767851 6 C -0.004057 -0.117997 -0.047788 0.017077 -0.767851 7.036570 7 H -0.003315 -0.078703 -0.033130 0.004539 -0.120015 0.406513 8 H 0.000994 -0.012494 0.010100 -0.010168 0.130746 0.095108 9 C 0.001299 -0.022793 -0.002934 0.006337 -0.045975 0.013514 10 H -0.000477 -0.000200 -0.000639 -0.000180 0.021606 -0.040610 11 C 0.000074 -0.003859 0.000018 -0.000148 -0.089382 0.075333 12 H 0.000073 0.000181 0.000515 -0.000288 0.000571 0.009102 13 H -0.000006 0.000742 0.000078 0.000099 -0.014256 -0.004693 14 H -0.000041 -0.000685 -0.000428 0.000258 -0.002404 0.001116 15 C -0.024531 -0.037041 0.000307 0.003324 -0.519293 0.020821 16 H -0.012923 -0.055830 -0.006246 -0.001142 -0.081405 0.056737 17 H -0.002413 -0.023550 -0.002521 -0.000033 0.079278 -0.016623 18 H 0.002986 0.046046 0.004571 0.001068 -0.132428 -0.055139 19 O 0.012376 0.016597 0.028717 -0.002066 -0.539842 0.256179 20 O -0.002619 0.008238 -0.003417 -0.000749 -0.101956 0.040838 21 O -0.000318 -0.008211 -0.000349 -0.001697 0.041290 0.216908 22 H -0.000293 -0.000991 -0.000032 0.000403 0.029289 -0.105336 7 8 9 10 11 12 1 H -0.003315 0.000994 0.001299 -0.000477 0.000074 0.000073 2 C -0.078703 -0.012494 -0.022793 -0.000200 -0.003859 0.000181 3 H -0.033130 0.010100 -0.002934 -0.000639 0.000018 0.000515 4 H 0.004539 -0.010168 0.006337 -0.000180 -0.000148 -0.000288 5 C -0.120015 0.130746 -0.045975 0.021606 -0.089382 0.000571 6 C 0.406513 0.095108 0.013514 -0.040610 0.075333 0.009102 7 H 0.573444 -0.095926 -0.014872 -0.014700 0.036413 -0.008431 8 H -0.095926 0.651766 0.013333 0.050969 -0.098565 -0.005181 9 C -0.014872 0.013333 5.537862 0.409001 -0.364435 -0.016708 10 H -0.014700 0.050969 0.409001 0.524072 -0.191257 -0.010751 11 C 0.036413 -0.098565 -0.364435 -0.191257 6.640238 0.408202 12 H -0.008431 -0.005181 -0.016708 -0.010751 0.408202 0.363203 13 H 0.001109 -0.011480 -0.050731 -0.028590 0.457741 -0.005018 14 H 0.011807 -0.032895 -0.036733 -0.011586 0.413664 -0.001843 15 C 0.046591 -0.034785 -0.061373 -0.008432 0.013009 -0.001073 16 H 0.002179 -0.000069 -0.011195 -0.000589 -0.000038 0.000032 17 H 0.004183 -0.013928 0.003111 -0.001045 0.001630 -0.000178 18 H -0.001738 0.003896 -0.011273 0.001327 0.000965 0.000179 19 O 0.010001 -0.011032 0.018889 -0.002281 0.007663 -0.000823 20 O 0.000691 -0.009298 0.010894 -0.025877 0.002110 0.000991 21 O 0.003846 -0.024625 -0.280907 -0.102977 0.012521 -0.002077 22 H -0.004234 0.012580 0.087994 -0.004574 -0.001020 -0.000674 13 14 15 16 17 18 1 H -0.000006 -0.000041 -0.024531 -0.012923 -0.002413 0.002986 2 C 0.000742 -0.000685 -0.037041 -0.055830 -0.023550 0.046046 3 H 0.000078 -0.000428 0.000307 -0.006246 -0.002521 0.004571 4 H 0.000099 0.000258 0.003324 -0.001142 -0.000033 0.001068 5 C -0.014256 -0.002404 -0.519293 -0.081405 0.079278 -0.132428 6 C -0.004693 0.001116 0.020821 0.056737 -0.016623 -0.055139 7 H 0.001109 0.011807 0.046591 0.002179 0.004183 -0.001738 8 H -0.011480 -0.032895 -0.034785 -0.000069 -0.013928 0.003896 9 C -0.050731 -0.036733 -0.061373 -0.011195 0.003111 -0.011273 10 H -0.028590 -0.011586 -0.008432 -0.000589 -0.001045 0.001327 11 C 0.457741 0.413664 0.013009 -0.000038 0.001630 0.000965 12 H -0.005018 -0.001843 -0.001073 0.000032 -0.000178 0.000179 13 H 0.394322 -0.007637 0.002359 -0.000012 0.000259 0.000161 14 H -0.007637 0.383180 0.003350 -0.000070 0.000445 -0.000092 15 C 0.002359 0.003350 6.506908 0.439194 0.380726 0.431755 16 H -0.000012 -0.000070 0.439194 0.439864 0.018046 -0.046723 17 H 0.000259 0.000445 0.380726 0.018046 0.367956 -0.022650 18 H 0.000161 -0.000092 0.431755 -0.046723 -0.022650 0.431831 19 O 0.002302 0.000161 0.081894 -0.007281 -0.009837 0.017542 20 O 0.000803 -0.000682 0.003804 0.012350 -0.005173 0.007696 21 O 0.009404 0.024051 -0.013400 0.010988 0.000502 -0.014429 22 H -0.003561 -0.003378 -0.002929 -0.007009 0.000162 0.004710 19 20 21 22 1 H 0.012376 -0.002619 -0.000318 -0.000293 2 C 0.016597 0.008238 -0.008211 -0.000991 3 H 0.028717 -0.003417 -0.000349 -0.000032 4 H -0.002066 -0.000749 -0.001697 0.000403 5 C -0.539842 -0.101956 0.041290 0.029289 6 C 0.256179 0.040838 0.216908 -0.105336 7 H 0.010001 0.000691 0.003846 -0.004234 8 H -0.011032 -0.009298 -0.024625 0.012580 9 C 0.018889 0.010894 -0.280907 0.087994 10 H -0.002281 -0.025877 -0.102977 -0.004574 11 C 0.007663 0.002110 0.012521 -0.001020 12 H -0.000823 0.000991 -0.002077 -0.000674 13 H 0.002302 0.000803 0.009404 -0.003561 14 H 0.000161 -0.000682 0.024051 -0.003378 15 C 0.081894 0.003804 -0.013400 -0.002929 16 H -0.007281 0.012350 0.010988 -0.007009 17 H -0.009837 -0.005173 0.000502 0.000162 18 H 0.017542 0.007696 -0.014429 0.004710 19 O 8.811010 -0.328248 -0.004746 -0.002524 20 O -0.328248 8.860983 -0.012487 -0.030525 21 O -0.004746 -0.012487 8.884610 0.069298 22 H -0.002524 -0.030525 0.069298 0.740820 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.014812 0.002062 -0.005933 -0.002172 -0.016181 -0.003471 2 C 0.002062 0.004144 -0.004401 -0.002129 0.002876 -0.007638 3 H -0.005933 -0.004401 0.000889 0.003043 0.004338 0.005357 4 H -0.002172 -0.002129 0.003043 0.000666 0.002563 -0.002921 5 C -0.016181 0.002876 0.004338 0.002563 -0.063925 0.068024 6 C -0.003471 -0.007638 0.005357 -0.002921 0.068024 -0.055731 7 H 0.000493 -0.000091 -0.000849 -0.000248 -0.001672 0.004942 8 H 0.000346 0.003304 -0.000415 0.000344 -0.015643 0.016037 9 C -0.000327 -0.000800 0.000595 -0.000500 0.020225 -0.023711 10 H -0.000220 0.000672 0.000228 0.000154 -0.006907 0.003943 11 C -0.000056 -0.001021 -0.000177 0.000284 -0.004214 0.003329 12 H 0.000010 -0.000164 -0.000021 0.000007 0.000887 -0.000583 13 H 0.000006 -0.000200 0.000001 -0.000014 0.002006 -0.001028 14 H -0.000039 -0.000021 0.000032 0.000026 -0.000628 0.000029 15 C 0.006363 0.002900 -0.002472 0.000633 -0.021935 0.020363 16 H -0.000566 -0.000923 -0.000013 0.000066 0.006671 -0.000465 17 H -0.002113 0.000536 0.000473 -0.000128 0.006516 -0.001968 18 H 0.001129 0.000789 -0.000335 0.000237 -0.011138 0.005529 19 O 0.010476 0.009870 -0.000879 0.000143 -0.035500 -0.018755 20 O -0.001481 -0.002377 -0.000157 0.000085 0.057231 -0.008323 21 O -0.000036 0.000257 0.000034 0.000021 -0.000901 0.001489 22 H 0.000079 0.000219 0.000062 -0.000106 0.000782 0.000388 7 8 9 10 11 12 1 H 0.000493 0.000346 -0.000327 -0.000220 -0.000056 0.000010 2 C -0.000091 0.003304 -0.000800 0.000672 -0.001021 -0.000164 3 H -0.000849 -0.000415 0.000595 0.000228 -0.000177 -0.000021 4 H -0.000248 0.000344 -0.000500 0.000154 0.000284 0.000007 5 C -0.001672 -0.015643 0.020225 -0.006907 -0.004214 0.000887 6 C 0.004942 0.016037 -0.023711 0.003943 0.003329 -0.000583 7 H 0.000737 -0.003217 0.000813 0.000290 0.000368 -0.000186 8 H -0.003217 0.003495 0.007394 0.000894 -0.007253 0.000326 9 C 0.000813 0.007394 0.014645 -0.005164 -0.005104 -0.000523 10 H 0.000290 0.000894 -0.005164 0.026139 -0.014897 -0.000612 11 C 0.000368 -0.007253 -0.005104 -0.014897 0.022455 0.000962 12 H -0.000186 0.000326 -0.000523 -0.000612 0.000962 -0.000177 13 H -0.000289 0.000397 -0.005489 -0.001734 0.008367 -0.000389 14 H 0.000027 -0.000514 0.001363 -0.000759 -0.000498 0.000283 15 C -0.000694 -0.002955 -0.003243 -0.005872 -0.000059 0.000064 16 H 0.000036 -0.000422 0.000717 -0.000208 0.000201 0.000016 17 H 0.000125 0.000254 0.000252 0.000382 0.000164 0.000008 18 H -0.000205 -0.000704 -0.000723 -0.001136 -0.000217 -0.000006 19 O -0.000980 0.000481 -0.001416 0.014258 0.000829 -0.000126 20 O -0.000172 0.001101 0.005052 -0.018054 0.002223 0.000172 21 O -0.000274 -0.000202 0.000156 0.001740 -0.001557 0.000060 22 H -0.000016 0.000434 -0.000604 0.000902 -0.000764 -0.000030 13 14 15 16 17 18 1 H 0.000006 -0.000039 0.006363 -0.000566 -0.002113 0.001129 2 C -0.000200 -0.000021 0.002900 -0.000923 0.000536 0.000789 3 H 0.000001 0.000032 -0.002472 -0.000013 0.000473 -0.000335 4 H -0.000014 0.000026 0.000633 0.000066 -0.000128 0.000237 5 C 0.002006 -0.000628 -0.021935 0.006671 0.006516 -0.011138 6 C -0.001028 0.000029 0.020363 -0.000465 -0.001968 0.005529 7 H -0.000289 0.000027 -0.000694 0.000036 0.000125 -0.000205 8 H 0.000397 -0.000514 -0.002955 -0.000422 0.000254 -0.000704 9 C -0.005489 0.001363 -0.003243 0.000717 0.000252 -0.000723 10 H -0.001734 -0.000759 -0.005872 -0.000208 0.000382 -0.001136 11 C 0.008367 -0.000498 -0.000059 0.000201 0.000164 -0.000217 12 H -0.000389 0.000283 0.000064 0.000016 0.000008 -0.000006 13 H -0.002767 0.001056 0.000389 0.000020 -0.000034 0.000170 14 H 0.001056 -0.000356 -0.000077 0.000017 0.000062 -0.000056 15 C 0.000389 -0.000077 0.024082 -0.004839 -0.005484 0.007318 16 H 0.000020 0.000017 -0.004839 0.001491 0.001780 -0.001926 17 H -0.000034 0.000062 -0.005484 0.001780 0.001276 -0.002488 18 H 0.000170 -0.000056 0.007318 -0.001926 -0.002488 0.003868 19 O -0.000562 0.000098 0.006547 -0.006209 -0.002800 0.004425 20 O 0.000283 0.000071 -0.021131 0.002713 0.002920 -0.007991 21 O 0.000086 -0.000099 -0.001696 0.000022 0.000170 -0.000667 22 H -0.000198 -0.000057 0.000437 -0.000057 0.000029 0.000164 19 20 21 22 1 H 0.010476 -0.001481 -0.000036 0.000079 2 C 0.009870 -0.002377 0.000257 0.000219 3 H -0.000879 -0.000157 0.000034 0.000062 4 H 0.000143 0.000085 0.000021 -0.000106 5 C -0.035500 0.057231 -0.000901 0.000782 6 C -0.018755 -0.008323 0.001489 0.000388 7 H -0.000980 -0.000172 -0.000274 -0.000016 8 H 0.000481 0.001101 -0.000202 0.000434 9 C -0.001416 0.005052 0.000156 -0.000604 10 H 0.014258 -0.018054 0.001740 0.000902 11 C 0.000829 0.002223 -0.001557 -0.000764 12 H -0.000126 0.000172 0.000060 -0.000030 13 H -0.000562 0.000283 0.000086 -0.000198 14 H 0.000098 0.000071 -0.000099 -0.000057 15 C 0.006547 -0.021131 -0.001696 0.000437 16 H -0.006209 0.002713 0.000022 -0.000057 17 H -0.002800 0.002920 0.000170 0.000029 18 H 0.004425 -0.007991 -0.000667 0.000164 19 O 0.519038 -0.182314 0.001126 -0.000946 20 O -0.182314 0.854433 -0.002470 -0.001570 21 O 0.001126 -0.002470 0.002377 0.000581 22 H -0.000946 -0.001570 0.000581 -0.001992 Mulliken charges and spin densities: 1 2 1 H 0.269862 0.003182 2 C -1.414600 0.007866 3 H 0.249941 -0.000602 4 H 0.284774 0.000054 5 C 2.086433 -0.006522 6 C -1.085722 0.004837 7 H 0.273750 -0.001062 8 H 0.390954 0.003482 9 C 0.817693 0.003609 10 H 0.437790 -0.005960 11 C -1.320878 0.003367 12 H 0.269997 -0.000022 13 H 0.256605 0.000077 14 H 0.260442 -0.000040 15 C -1.231185 -0.001362 16 H 0.251144 -0.001875 17 H 0.241652 -0.000067 18 H 0.329737 -0.003964 19 O -0.354651 0.316804 20 O -0.428366 0.680242 21 O -0.807196 0.000218 22 H 0.221824 -0.002263 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.610024 0.010500 5 C 2.086433 -0.006522 6 C -0.421017 0.007257 9 C 1.255483 -0.002351 11 C -0.533834 0.003382 15 C -0.408652 -0.007269 19 O -0.354651 0.316804 20 O -0.428366 0.680242 21 O -0.585372 -0.002044 APT charges: 1 1 H -0.004304 2 C -0.004591 3 H 0.005909 4 H 0.011215 5 C 0.438512 6 C -0.044612 7 H -0.021489 8 H -0.008304 9 C 0.476484 10 H -0.059012 11 C 0.029738 12 H -0.002997 13 H -0.011873 14 H -0.008281 15 C -0.041041 16 H -0.002035 17 H 0.016822 18 H 0.034030 19 O -0.285954 20 O -0.170641 21 O -0.642148 22 H 0.294573 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.008229 5 C 0.438512 6 C -0.074405 9 C 0.417472 11 C 0.006587 15 C 0.007775 19 O -0.285954 20 O -0.170641 21 O -0.347575 Electronic spatial extent (au): = 1324.2432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2963 Y= -2.6293 Z= 0.2743 Tot= 2.9443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8227 YY= -56.7692 ZZ= -57.5048 XY= -0.2095 XZ= 4.6950 YZ= 1.1503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2096 YY= 0.2630 ZZ= -0.4726 XY= -0.2095 XZ= 4.6950 YZ= 1.1503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9989 YYY= 9.7521 ZZZ= -3.2553 XYY= 0.4806 XXY= -2.2654 XXZ= -4.6179 XZZ= 1.8327 YZZ= -0.7437 YYZ= 2.8558 XYZ= 4.8408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.6390 YYYY= -427.0350 ZZZZ= -270.2784 XXXY= 9.6778 XXXZ= 4.4044 YYYX= -8.0181 YYYZ= 4.6655 ZZZX= -5.1036 ZZZY= -3.8714 XXYY= -249.8222 XXZZ= -223.5923 YYZZ= -113.6305 XXYZ= -5.7804 YYXZ= 2.1900 ZZXY= 0.3403 N-N= 5.146875249825D+02 E-N=-2.109412534054D+03 KE= 4.593249092711D+02 Exact polarizability: 95.360 -2.209 90.151 1.341 0.460 79.399 Approx polarizability: 91.093 -2.864 100.268 -1.139 -0.091 90.204 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.16898 -0.06030 -0.05637 2 C(13) 0.00003 0.02975 0.01062 0.00992 3 H(1) -0.00014 -0.63618 -0.22700 -0.21221 4 H(1) -0.00025 -1.11564 -0.39809 -0.37214 5 C(13) -0.00947 -10.64071 -3.79687 -3.54936 6 C(13) 0.01038 11.66780 4.16336 3.89196 7 H(1) -0.00024 -1.06662 -0.38060 -0.35579 8 H(1) 0.00105 4.67376 1.66771 1.55900 9 C(13) -0.00091 -1.02415 -0.36544 -0.34162 10 H(1) 0.00033 1.45431 0.51893 0.48510 11 C(13) 0.00088 0.99290 0.35429 0.33120 12 H(1) 0.00001 0.05860 0.02091 0.01955 13 H(1) 0.00004 0.16642 0.05938 0.05551 14 H(1) -0.00001 -0.06181 -0.02206 -0.02062 15 C(13) 0.00140 1.57251 0.56111 0.52453 16 H(1) -0.00014 -0.62636 -0.22350 -0.20893 17 H(1) -0.00045 -2.00502 -0.71544 -0.66880 18 H(1) -0.00011 -0.50657 -0.18076 -0.16897 19 O(17) 0.04198 -25.44508 -9.07944 -8.48757 20 O(17) 0.04194 -25.42575 -9.07254 -8.48112 21 O(17) -0.00083 0.50532 0.18031 0.16856 22 H(1) -0.00004 -0.18219 -0.06501 -0.06077 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001710 0.002141 -0.003852 2 Atom -0.004441 0.009435 -0.004994 3 Atom -0.003142 0.007821 -0.004678 4 Atom -0.001986 0.003536 -0.001550 5 Atom -0.004940 0.005180 -0.000240 6 Atom 0.010986 0.002220 -0.013206 7 Atom -0.002174 0.006092 -0.003918 8 Atom -0.001923 0.001645 0.000278 9 Atom 0.004874 -0.000262 -0.004612 10 Atom 0.010873 -0.002747 -0.008125 11 Atom 0.003137 -0.000894 -0.002243 12 Atom 0.001118 0.000248 -0.001366 13 Atom 0.002161 -0.000816 -0.001345 14 Atom 0.001077 -0.000218 -0.000859 15 Atom -0.012401 -0.005146 0.017547 16 Atom -0.001810 -0.005134 0.006944 17 Atom -0.003344 -0.000190 0.003534 18 Atom -0.006113 -0.005209 0.011322 19 Atom 0.970326 -0.614332 -0.355994 20 Atom 1.658386 -1.072804 -0.585583 21 Atom 0.006570 -0.008315 0.001745 22 Atom 0.007992 -0.010730 0.002738 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006382 0.002231 -0.002346 2 Atom -0.004680 0.001314 -0.002264 3 Atom -0.004273 -0.000425 0.001726 4 Atom -0.001739 0.000724 -0.002266 5 Atom 0.001125 -0.000272 -0.011346 6 Atom 0.018375 -0.007282 -0.006286 7 Atom 0.005263 0.000085 0.000832 8 Atom 0.002585 -0.001484 -0.003988 9 Atom 0.007230 -0.003848 -0.002837 10 Atom 0.008577 0.003213 0.001656 11 Atom 0.002559 -0.000703 -0.000307 12 Atom 0.001983 0.000193 0.000184 13 Atom 0.001119 -0.000258 -0.000134 14 Atom 0.001457 -0.000939 -0.000660 15 Atom -0.000805 0.003946 -0.000792 16 Atom -0.001951 0.007450 -0.003120 17 Atom -0.000518 0.000894 -0.003958 18 Atom -0.000231 -0.002085 -0.003967 19 Atom 0.699946 0.950623 0.311131 20 Atom 1.140865 1.632170 0.584730 21 Atom 0.002767 -0.013514 -0.003126 22 Atom 0.000407 -0.016438 -0.000070 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.488 -0.888 -0.830 -0.0752 0.2612 0.9623 1 H(1) Bbb -0.0045 -2.378 -0.849 -0.793 0.7349 0.6669 -0.1236 Bcc 0.0091 4.866 1.736 1.623 -0.6740 0.6979 -0.2421 Baa -0.0063 -0.841 -0.300 -0.281 0.8176 0.1642 -0.5518 2 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.4950 0.2890 0.8194 Bcc 0.0113 1.512 0.539 0.504 -0.2940 0.9431 -0.1551 Baa -0.0050 -2.651 -0.946 -0.884 -0.3457 -0.2380 0.9077 3 H(1) Bbb -0.0045 -2.423 -0.865 -0.808 0.8816 0.2488 0.4010 Bcc 0.0095 5.074 1.811 1.693 -0.3212 0.9389 0.1238 Baa -0.0025 -1.348 -0.481 -0.450 0.8684 0.0654 -0.4916 4 H(1) Bbb -0.0024 -1.273 -0.454 -0.425 0.4202 0.4293 0.7994 Bcc 0.0049 2.622 0.935 0.874 -0.2633 0.9008 -0.3453 Baa -0.0092 -1.241 -0.443 -0.414 -0.1127 0.6196 0.7768 5 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 0.9921 0.0270 0.1224 Bcc 0.0142 1.904 0.680 0.635 0.0549 0.7845 -0.6177 Baa -0.0155 -2.082 -0.743 -0.694 0.0995 0.2393 0.9658 6 C(13) Bbb -0.0122 -1.642 -0.586 -0.548 -0.6392 0.7593 -0.1223 Bcc 0.0277 3.724 1.329 1.242 0.7626 0.6052 -0.2285 Baa -0.0048 -2.576 -0.919 -0.859 0.8453 -0.4314 0.3153 7 H(1) Bbb -0.0039 -2.066 -0.737 -0.689 -0.3101 0.0847 0.9469 Bcc 0.0087 4.642 1.656 1.548 0.4352 0.8982 0.0622 Baa -0.0035 -1.891 -0.675 -0.631 -0.6381 0.6431 0.4233 8 H(1) Bbb -0.0025 -1.356 -0.484 -0.452 0.6883 0.2302 0.6879 Bcc 0.0061 3.247 1.159 1.083 0.3450 0.7303 -0.5896 Baa -0.0061 -0.812 -0.290 -0.271 0.1525 0.2748 0.9493 9 C(13) Bbb -0.0054 -0.718 -0.256 -0.240 -0.6046 0.7858 -0.1304 Bcc 0.0114 1.530 0.546 0.511 0.7818 0.5541 -0.2860 Baa -0.0087 -4.632 -1.653 -1.545 -0.1130 -0.1123 0.9872 10 H(1) Bbb -0.0069 -3.673 -1.311 -1.225 -0.4419 0.8956 0.0513 Bcc 0.0156 8.305 2.963 2.770 0.8899 0.4305 0.1508 Baa -0.0023 -0.313 -0.112 -0.105 0.1673 -0.0881 0.9820 11 C(13) Bbb -0.0021 -0.286 -0.102 -0.095 -0.4156 0.8969 0.1513 Bcc 0.0045 0.599 0.214 0.200 0.8940 0.4334 -0.1134 Baa -0.0014 -0.744 -0.265 -0.248 0.2208 -0.3675 0.9034 12 H(1) Bbb -0.0013 -0.713 -0.254 -0.238 -0.5890 0.6880 0.4239 Bcc 0.0027 1.457 0.520 0.486 0.7774 0.6257 0.0646 Baa -0.0014 -0.735 -0.262 -0.245 -0.0069 0.2454 0.9694 13 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.3251 0.9162 -0.2343 Bcc 0.0026 1.363 0.486 0.455 0.9457 0.3167 -0.0734 Baa -0.0013 -0.680 -0.243 -0.227 0.0708 0.4568 0.8867 14 H(1) Bbb -0.0012 -0.614 -0.219 -0.205 -0.6096 0.7234 -0.3240 Bcc 0.0024 1.294 0.462 0.432 0.7895 0.5177 -0.3297 Baa -0.0130 -1.741 -0.621 -0.581 0.9881 0.0889 -0.1254 15 C(13) Bbb -0.0051 -0.687 -0.245 -0.229 -0.0833 0.9953 0.0493 Bcc 0.0181 2.428 0.866 0.810 0.1292 -0.0383 0.9909 Baa -0.0062 -3.286 -1.172 -1.096 0.7971 0.5035 -0.3333 16 H(1) Bbb -0.0058 -3.115 -1.112 -1.039 -0.3568 0.8381 0.4125 Bcc 0.0120 6.401 2.284 2.135 0.4871 -0.2099 0.8478 Baa -0.0035 -1.846 -0.659 -0.616 0.9927 0.0117 -0.1204 17 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.0543 0.8465 0.5297 Bcc 0.0062 3.286 1.172 1.096 0.1081 -0.5323 0.8396 Baa -0.0069 -3.687 -1.316 -1.230 0.7555 0.6169 0.2206 18 H(1) Bbb -0.0055 -2.948 -1.052 -0.983 -0.6464 0.7566 0.0982 Bcc 0.0124 6.636 2.368 2.213 -0.1063 -0.2168 0.9704 Baa -0.9045 65.448 23.353 21.831 -0.5086 0.7191 0.4736 19 O(17) Bbb -0.8125 58.795 20.980 19.612 -0.1647 -0.6211 0.7662 Bcc 1.7170 -124.243 -44.333 -41.443 0.8451 0.3117 0.4343 Baa -1.4875 107.633 38.406 35.903 -0.3925 0.9120 0.1190 20 O(17) Bbb -1.4403 104.219 37.188 34.764 -0.3673 -0.2740 0.8888 Bcc 2.9278 -211.852 -75.594 -70.666 0.8432 0.3052 0.4425 Baa -0.0099 0.720 0.257 0.240 0.4880 0.5179 0.7025 21 O(17) Bbb -0.0086 0.620 0.221 0.207 -0.4368 0.8418 -0.3171 Bcc 0.0185 -1.340 -0.478 -0.447 0.7556 0.1521 -0.6371 Baa -0.0114 -6.058 -2.162 -2.021 0.6169 -0.3224 0.7180 22 H(1) Bbb -0.0107 -5.689 -2.030 -1.898 0.2014 0.9465 0.2520 Bcc 0.0220 11.746 4.191 3.918 0.7609 0.0108 -0.6488 --------------------------------------------------------------------------------- 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 --- -12.1413 -9.6632 -0.0007 0.0004 0.0009 9.6200 Low frequencies --- 89.7328 108.8103 152.3537 Diagonal vibrational polarizability: 19.5250555 17.4256694 5.9834169 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 -- 89.6056 108.8037 152.3477 Red. masses -- 3.8636 2.8650 5.8433 Frc consts -- 0.0183 0.0200 0.0799 IR Inten -- 2.8339 1.3814 5.5701 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 -0.03 -0.01 0.00 -0.19 -0.02 0.09 0.19 2 6 0.00 0.04 -0.07 -0.02 -0.01 -0.07 0.01 0.04 0.11 3 1 0.02 0.11 -0.10 -0.14 -0.02 -0.06 0.13 -0.02 0.11 4 1 0.01 -0.02 -0.14 0.06 0.00 -0.05 -0.02 0.07 0.14 5 6 -0.03 -0.01 -0.01 0.01 -0.01 0.03 -0.07 0.01 -0.04 6 6 -0.01 -0.05 0.00 -0.01 -0.02 0.21 -0.03 -0.05 -0.09 7 1 0.00 -0.10 0.04 -0.05 -0.21 0.38 -0.01 0.04 -0.17 8 1 -0.01 0.00 0.03 -0.02 0.20 0.35 0.01 -0.16 -0.14 9 6 -0.03 -0.08 -0.07 0.04 -0.02 0.01 -0.03 -0.03 0.04 10 1 -0.10 -0.27 -0.17 0.19 -0.06 0.01 -0.06 0.07 0.09 11 6 -0.03 -0.07 0.20 0.02 0.02 -0.16 -0.04 -0.02 0.00 12 1 -0.09 -0.25 0.39 0.09 0.03 -0.18 -0.08 0.08 -0.11 13 1 -0.04 -0.12 0.11 0.07 0.05 -0.26 -0.05 0.01 0.12 14 1 0.05 0.16 0.32 -0.13 0.00 -0.19 0.00 -0.15 -0.05 15 6 -0.05 -0.07 0.02 0.15 0.04 -0.03 -0.16 0.14 -0.08 16 1 -0.11 0.05 0.03 0.09 0.16 -0.19 -0.28 0.37 -0.15 17 1 0.08 -0.12 -0.04 0.35 0.06 -0.03 0.08 0.16 -0.08 18 1 -0.13 -0.19 0.10 0.12 -0.03 0.07 -0.30 -0.04 -0.04 19 8 -0.06 0.04 0.03 -0.15 -0.04 -0.03 -0.13 -0.09 -0.16 20 8 0.12 0.09 0.16 0.04 0.02 0.10 0.39 0.12 0.04 21 8 0.05 0.11 -0.26 -0.06 0.01 -0.04 0.02 -0.13 0.16 22 1 0.17 -0.02 -0.32 -0.02 -0.01 0.04 -0.12 -0.01 0.12 4 5 6 A A A Frequencies -- 169.0566 206.8717 240.8613 Red. masses -- 2.9541 1.1855 1.0533 Frc consts -- 0.0497 0.0299 0.0360 IR Inten -- 0.3737 0.0293 0.5017 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.20 -0.08 0.00 -0.17 0.26 0.00 0.02 -0.04 2 6 -0.10 -0.08 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.01 3 1 -0.19 -0.09 -0.02 0.13 0.17 -0.08 -0.03 -0.05 0.03 4 1 -0.18 -0.05 -0.01 -0.24 -0.15 -0.19 0.03 0.03 0.05 5 6 0.02 0.04 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.10 0.01 0.00 0.04 -0.01 0.00 0.00 0.01 7 1 -0.02 0.08 0.03 -0.01 0.04 -0.01 -0.01 -0.03 0.04 8 1 0.01 0.11 0.02 0.01 0.04 0.00 -0.01 0.04 0.03 9 6 -0.08 0.02 0.01 -0.01 0.03 0.01 0.00 0.00 -0.01 10 1 -0.13 0.02 0.00 -0.03 0.03 0.01 -0.02 -0.03 -0.02 11 6 0.02 -0.16 0.03 0.02 -0.03 0.01 0.00 -0.02 0.01 12 1 0.12 -0.15 0.03 0.04 0.00 -0.02 -0.21 0.35 -0.38 13 1 -0.08 -0.28 0.05 -0.02 -0.06 0.05 -0.04 0.10 0.56 14 1 0.11 -0.19 0.03 0.06 -0.07 0.00 0.27 -0.49 -0.17 15 6 0.10 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.27 -0.31 0.04 -0.20 0.40 -0.14 0.00 -0.01 0.00 17 1 -0.26 0.06 0.04 0.50 -0.05 -0.09 0.00 0.00 0.01 18 1 0.31 0.31 -0.17 -0.22 -0.35 0.21 0.01 0.00 0.00 19 8 0.12 0.04 0.01 0.05 0.00 0.01 -0.01 0.00 0.01 20 8 0.14 0.05 0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.01 21 8 -0.19 0.01 0.00 -0.05 0.02 0.00 0.02 0.02 -0.04 22 1 -0.20 0.03 0.07 -0.04 0.02 0.04 0.05 -0.01 -0.04 7 8 9 A A A Frequencies -- 252.9989 282.3134 301.8702 Red. masses -- 1.1898 2.9349 3.8771 Frc consts -- 0.0449 0.1378 0.2082 IR Inten -- 0.1410 2.5549 1.9168 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.23 0.46 0.04 0.20 -0.04 0.08 0.02 0.23 2 6 -0.04 -0.01 0.01 0.08 0.12 -0.13 0.12 -0.01 0.03 3 1 0.23 0.37 -0.15 0.13 0.37 -0.22 0.30 0.07 -0.02 4 1 -0.40 -0.22 -0.34 0.16 -0.05 -0.34 0.05 -0.07 -0.06 5 6 -0.01 0.02 0.02 0.00 -0.01 0.03 0.04 -0.06 -0.04 6 6 0.00 -0.02 0.02 -0.01 -0.02 0.13 0.03 0.06 -0.06 7 1 0.03 -0.04 0.04 -0.07 -0.11 0.22 -0.05 0.19 -0.17 8 1 0.00 0.00 0.03 0.01 0.10 0.21 -0.01 -0.08 -0.15 9 6 0.02 -0.03 -0.01 0.00 0.00 0.07 0.06 0.15 0.03 10 1 0.03 -0.04 -0.01 0.06 -0.02 0.07 0.04 0.16 0.03 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.19 -0.04 0.02 12 1 -0.02 0.02 -0.04 0.01 0.06 -0.07 0.35 -0.04 0.03 13 1 0.02 0.03 0.02 0.01 0.03 0.01 0.05 -0.21 0.03 14 1 0.00 -0.03 -0.02 -0.04 -0.07 -0.05 0.29 -0.07 0.02 15 6 0.01 0.04 0.00 -0.12 -0.12 0.10 -0.06 -0.04 -0.04 16 1 0.12 -0.17 0.03 -0.10 -0.15 0.31 0.01 -0.18 0.11 17 1 -0.20 0.07 0.05 -0.27 -0.20 0.03 -0.30 -0.03 -0.01 18 1 0.14 0.22 -0.10 -0.16 -0.14 0.05 -0.02 0.07 -0.17 19 8 -0.04 0.01 0.00 0.03 -0.04 -0.01 -0.17 -0.11 -0.09 20 8 -0.01 0.03 -0.01 0.10 0.02 -0.18 -0.05 -0.10 0.13 21 8 0.06 -0.03 0.00 -0.08 0.04 0.03 -0.11 0.16 0.01 22 1 0.06 -0.03 -0.04 -0.14 0.10 -0.01 -0.11 0.19 0.09 10 11 12 A A A Frequencies -- 309.8480 361.8802 409.0572 Red. masses -- 2.9018 2.7833 2.3526 Frc consts -- 0.1641 0.2148 0.2319 IR Inten -- 1.4887 6.1688 0.6422 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.16 0.27 -0.03 0.11 0.17 0.05 -0.14 0.26 2 6 0.19 0.06 0.03 0.00 0.07 0.12 0.04 -0.07 0.12 3 1 0.43 0.18 -0.03 0.09 0.00 0.13 0.22 -0.30 0.17 4 1 0.17 -0.03 -0.09 0.00 0.10 0.16 -0.16 0.07 0.28 5 6 0.06 -0.03 -0.02 -0.04 0.04 0.06 0.04 0.02 -0.14 6 6 0.00 -0.03 -0.03 -0.03 0.04 -0.06 0.02 0.00 0.08 7 1 0.00 0.00 -0.05 0.07 0.16 -0.18 -0.09 -0.23 0.29 8 1 0.02 -0.06 -0.04 -0.08 -0.11 -0.16 0.10 0.28 0.26 9 6 -0.08 -0.04 -0.01 -0.05 0.02 -0.03 0.03 -0.02 0.01 10 1 -0.08 -0.05 -0.02 -0.09 0.04 -0.03 0.06 -0.03 0.01 11 6 -0.19 0.11 0.04 -0.01 -0.04 -0.01 0.00 0.03 0.01 12 1 -0.39 0.13 0.01 0.04 -0.05 0.00 -0.05 0.02 0.02 13 1 -0.07 0.28 0.12 -0.06 -0.10 -0.02 0.04 0.08 0.01 14 1 -0.21 0.12 0.04 0.02 -0.04 -0.01 -0.02 0.06 0.02 15 6 0.11 0.02 -0.06 0.19 -0.15 0.11 -0.05 -0.13 -0.07 16 1 0.16 -0.08 -0.12 0.23 -0.23 0.02 -0.04 -0.15 0.11 17 1 0.06 0.07 0.00 0.29 -0.30 -0.06 -0.13 -0.26 -0.20 18 1 0.20 0.12 -0.09 0.31 -0.14 0.41 -0.07 -0.19 -0.02 19 8 0.05 -0.03 0.00 -0.13 -0.02 -0.03 0.01 0.12 -0.10 20 8 0.01 -0.07 0.07 0.02 0.07 -0.12 -0.04 0.09 0.00 21 8 -0.15 -0.02 -0.04 0.00 0.00 -0.01 -0.03 -0.02 0.01 22 1 -0.07 -0.07 0.08 0.14 -0.10 0.09 -0.04 0.00 0.03 13 14 15 A A A Frequencies -- 449.8151 472.3177 531.6475 Red. masses -- 2.6834 2.2167 2.6370 Frc consts -- 0.3199 0.2914 0.4391 IR Inten -- 8.1245 4.6572 10.8553 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.25 -0.17 0.04 -0.14 -0.01 0.05 -0.16 -0.11 2 6 -0.05 -0.07 -0.03 0.01 -0.07 0.00 -0.03 0.01 -0.03 3 1 -0.25 -0.06 -0.01 -0.01 -0.11 0.02 -0.16 0.01 -0.01 4 1 -0.12 -0.05 -0.02 -0.04 -0.04 0.03 -0.13 0.04 -0.01 5 6 0.07 0.03 0.06 0.03 -0.03 0.01 0.12 0.14 -0.03 6 6 0.13 -0.02 -0.03 0.06 -0.10 -0.01 0.09 0.12 0.01 7 1 0.20 0.11 -0.15 0.05 0.22 -0.29 0.14 0.12 0.01 8 1 0.11 -0.18 -0.13 0.21 -0.49 -0.21 0.19 0.09 0.01 9 6 0.13 -0.04 -0.05 0.00 -0.08 0.19 -0.06 -0.04 0.04 10 1 0.17 -0.03 -0.04 0.04 -0.17 0.15 -0.14 -0.07 0.01 11 6 0.06 0.13 0.07 -0.06 -0.03 -0.05 -0.11 -0.04 -0.03 12 1 -0.28 0.09 0.11 0.07 0.09 -0.17 -0.06 0.00 -0.08 13 1 0.18 0.34 0.23 0.04 0.05 -0.18 -0.05 0.01 -0.13 14 1 0.14 0.24 0.13 -0.33 -0.18 -0.16 -0.27 -0.09 -0.07 15 6 -0.01 0.02 0.10 0.01 0.00 -0.01 -0.03 0.03 0.11 16 1 -0.03 0.07 0.19 -0.01 0.03 -0.02 -0.02 0.03 0.43 17 1 -0.03 0.00 0.08 0.03 0.04 0.03 -0.18 -0.14 -0.06 18 1 -0.07 -0.03 0.05 -0.02 -0.01 -0.07 -0.10 -0.07 0.17 19 8 -0.08 0.00 -0.02 -0.01 0.05 0.01 0.00 -0.05 -0.14 20 8 0.00 0.04 -0.04 -0.01 0.07 -0.03 0.00 -0.10 0.07 21 8 -0.15 -0.09 -0.05 -0.01 0.14 -0.02 0.04 0.02 -0.01 22 1 -0.23 0.04 0.14 -0.09 0.15 -0.26 0.41 -0.29 0.15 16 17 18 A A A Frequencies -- 553.9168 595.6411 762.3976 Red. masses -- 1.3579 2.5858 5.4820 Frc consts -- 0.2455 0.5405 1.8774 IR Inten -- 92.5520 30.1393 2.3838 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.08 0.03 -0.18 0.21 0.09 -0.05 0.10 -0.06 2 6 -0.04 0.04 0.01 -0.16 0.18 0.05 -0.02 -0.02 0.02 3 1 -0.01 0.04 0.01 -0.10 0.14 0.05 -0.07 0.14 -0.02 4 1 -0.02 0.03 0.01 -0.18 0.21 0.08 0.19 -0.16 -0.13 5 6 -0.06 -0.01 -0.02 -0.09 0.11 -0.07 -0.05 -0.11 0.08 6 6 -0.01 -0.06 0.01 0.03 -0.03 0.00 -0.15 -0.20 0.00 7 1 -0.04 0.01 -0.06 0.04 0.04 -0.06 -0.17 -0.16 -0.04 8 1 0.04 -0.14 -0.02 0.17 -0.12 -0.03 -0.25 -0.23 -0.03 9 6 0.04 -0.02 0.04 0.07 -0.07 0.06 -0.01 0.03 -0.02 10 1 0.10 -0.05 0.03 0.13 -0.10 0.05 0.13 0.04 0.01 11 6 0.06 0.02 0.01 0.05 0.03 0.01 0.04 0.03 0.00 12 1 0.07 0.03 0.00 -0.02 0.05 -0.02 0.11 -0.02 0.04 13 1 0.07 0.03 -0.01 0.14 0.14 0.01 -0.09 -0.12 0.06 14 1 0.02 0.02 0.00 -0.03 0.02 -0.01 0.22 0.03 0.02 15 6 -0.03 0.00 -0.05 0.02 -0.05 -0.05 0.05 0.08 0.23 16 1 -0.01 -0.03 -0.11 0.08 -0.16 -0.08 0.07 0.02 0.15 17 1 -0.01 0.01 -0.04 0.04 -0.20 -0.22 0.11 0.08 0.25 18 1 0.05 0.05 0.05 0.11 -0.04 0.14 0.11 0.12 0.30 19 8 0.04 0.01 0.01 0.07 -0.05 -0.03 0.15 0.16 -0.36 20 8 0.01 0.00 -0.01 0.01 -0.11 0.06 -0.04 -0.02 0.08 21 8 -0.06 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 0.01 22 1 0.61 -0.46 0.54 -0.42 0.31 -0.33 -0.13 0.11 -0.08 19 20 21 A A A Frequencies -- 840.8030 884.2241 899.7468 Red. masses -- 2.6262 2.8010 1.5882 Frc consts -- 1.0939 1.2903 0.7575 IR Inten -- 1.7606 6.2429 2.7314 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.27 0.01 -0.08 0.10 -0.08 0.07 -0.10 0.00 2 6 -0.01 -0.05 0.03 -0.09 0.07 0.09 0.03 0.00 -0.01 3 1 0.06 0.14 -0.03 -0.32 0.32 0.04 0.02 -0.06 0.01 4 1 0.32 -0.19 -0.11 0.06 -0.08 -0.09 -0.08 0.05 0.03 5 6 -0.05 -0.10 0.09 0.05 -0.10 0.13 0.04 0.06 0.00 6 6 -0.02 0.25 0.09 0.17 -0.02 0.03 -0.09 -0.01 0.16 7 1 -0.02 0.50 -0.14 0.31 -0.02 0.04 0.01 0.39 -0.21 8 1 -0.07 -0.06 -0.11 0.06 -0.03 0.00 -0.09 -0.47 -0.13 9 6 0.02 -0.04 0.07 0.04 0.04 -0.10 -0.01 0.04 -0.02 10 1 -0.08 -0.16 -0.01 0.14 0.15 -0.02 0.28 0.01 0.00 11 6 0.05 0.00 0.03 -0.13 -0.07 -0.05 -0.03 0.01 -0.04 12 1 -0.02 0.09 -0.07 -0.33 -0.21 0.09 -0.03 -0.11 0.10 13 1 0.26 0.23 -0.07 -0.23 -0.13 0.13 -0.23 -0.18 0.14 14 1 -0.22 -0.02 -0.03 0.13 0.07 0.06 0.32 0.09 0.05 15 6 -0.03 -0.06 -0.05 -0.02 -0.10 -0.11 0.02 0.01 -0.07 16 1 -0.05 -0.02 -0.18 -0.06 -0.03 -0.20 0.01 0.04 0.22 17 1 0.03 0.06 0.07 0.00 0.05 0.04 -0.12 -0.14 -0.21 18 1 -0.03 -0.02 -0.14 -0.08 -0.08 -0.29 -0.10 -0.12 -0.04 19 8 0.02 0.04 -0.08 0.01 0.04 -0.06 0.01 0.00 0.01 20 8 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.02 -0.10 -0.07 0.00 0.08 0.07 0.02 -0.04 -0.02 22 1 0.01 -0.10 -0.11 0.06 0.05 0.15 -0.01 -0.01 -0.02 22 23 24 A A A Frequencies -- 950.1798 956.7339 1000.1716 Red. masses -- 1.8734 1.3959 1.6210 Frc consts -- 0.9965 0.7528 0.9554 IR Inten -- 7.1645 0.1577 9.6261 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.12 -0.04 -0.15 0.15 0.25 -0.16 0.23 0.12 2 6 -0.03 0.09 0.04 -0.07 0.06 -0.07 -0.03 -0.06 -0.04 3 1 -0.24 0.12 0.06 0.28 -0.26 0.00 0.26 -0.12 -0.05 4 1 -0.18 0.09 0.02 -0.19 0.28 0.21 0.16 -0.03 0.03 5 6 0.10 -0.03 0.05 0.03 -0.06 -0.05 -0.07 0.00 -0.04 6 6 0.01 -0.06 -0.01 -0.02 0.02 0.01 0.13 0.01 0.03 7 1 0.07 -0.10 0.03 -0.08 0.07 -0.03 0.17 0.01 0.03 8 1 -0.08 -0.01 0.01 -0.01 -0.03 -0.02 0.39 -0.04 0.05 9 6 -0.10 0.05 0.03 0.02 -0.01 0.00 -0.02 0.05 0.02 10 1 -0.26 -0.03 -0.04 0.07 0.00 0.01 0.14 0.01 0.02 11 6 0.03 0.11 0.07 -0.01 -0.03 -0.02 -0.07 0.08 0.01 12 1 0.56 0.27 -0.09 -0.14 -0.07 0.02 0.32 0.05 0.04 13 1 -0.11 -0.15 -0.16 0.03 0.04 0.04 -0.40 -0.34 0.01 14 1 -0.08 -0.19 -0.09 0.01 0.05 0.02 0.20 -0.09 -0.03 15 6 0.04 -0.05 -0.05 0.07 -0.05 0.07 -0.04 0.00 0.05 16 1 -0.04 0.11 0.09 -0.08 0.24 0.13 -0.01 -0.06 -0.17 17 1 -0.07 0.06 0.07 -0.03 0.26 0.41 0.09 0.06 0.11 18 1 -0.14 -0.13 -0.33 -0.14 -0.05 -0.40 0.10 0.12 0.13 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.08 -0.06 0.00 0.01 0.01 0.00 -0.05 -0.04 22 1 -0.02 -0.05 -0.02 0.05 -0.03 0.03 -0.05 0.02 0.03 25 26 27 A A A Frequencies -- 1033.9581 1074.7890 1093.3581 Red. masses -- 1.3532 1.9992 1.7215 Frc consts -- 0.8524 1.3607 1.2125 IR Inten -- 3.5400 34.1134 7.3653 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.41 0.08 -0.02 0.02 0.02 0.00 -0.05 0.15 2 6 -0.08 -0.07 0.02 -0.01 0.01 0.00 0.01 0.00 -0.09 3 1 0.19 0.09 -0.06 0.02 -0.02 0.00 0.24 -0.30 -0.02 4 1 0.35 -0.17 -0.05 -0.02 0.02 0.01 -0.13 0.18 0.14 5 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.05 0.00 0.06 6 6 0.01 -0.03 -0.02 -0.02 -0.02 0.00 0.06 -0.03 0.10 7 1 0.15 -0.09 0.04 -0.17 0.03 -0.05 0.48 0.09 -0.01 8 1 -0.01 0.01 0.00 -0.24 0.02 -0.03 -0.24 -0.20 -0.07 9 6 -0.02 -0.03 -0.03 0.19 0.12 -0.01 -0.05 -0.01 -0.14 10 1 -0.09 -0.01 -0.02 0.14 0.01 -0.07 -0.31 -0.06 -0.19 11 6 0.02 0.01 0.01 -0.12 -0.08 0.10 0.04 -0.01 0.05 12 1 0.05 0.03 -0.02 0.04 0.09 -0.10 0.08 0.14 -0.11 13 1 0.04 0.02 -0.02 -0.06 -0.08 -0.16 0.17 0.12 -0.12 14 1 -0.01 0.00 -0.01 -0.50 -0.31 -0.08 -0.22 -0.08 -0.03 15 6 0.08 0.06 -0.04 0.01 0.04 -0.01 -0.04 0.01 -0.02 16 1 0.05 0.14 0.50 0.03 0.01 0.14 0.01 -0.10 -0.13 17 1 -0.22 -0.15 -0.25 -0.05 -0.08 -0.12 0.03 -0.05 -0.08 18 1 -0.17 -0.20 -0.06 -0.01 -0.03 0.10 0.05 0.04 0.13 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.02 0.02 -0.02 20 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 21 8 -0.01 0.02 0.02 0.02 -0.04 -0.06 0.00 0.04 0.06 22 1 0.02 -0.01 -0.01 -0.18 0.29 0.47 -0.02 0.06 0.07 28 29 30 A A A Frequencies -- 1160.0752 1188.1991 1237.0178 Red. masses -- 2.1229 2.2751 2.1479 Frc consts -- 1.6832 1.8924 1.9365 IR Inten -- 10.0809 32.6993 26.4988 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.02 -0.17 -0.04 0.10 -0.11 0.05 -0.09 -0.03 2 6 0.02 -0.05 0.07 -0.02 -0.02 0.06 0.03 -0.06 -0.02 3 1 -0.08 0.21 -0.01 -0.10 0.20 0.00 0.17 -0.09 -0.03 4 1 0.21 -0.22 -0.14 0.12 -0.15 -0.10 0.15 -0.08 -0.02 5 6 -0.01 0.15 -0.08 0.02 0.03 -0.14 -0.10 0.20 0.08 6 6 -0.09 0.02 0.02 0.05 -0.09 0.10 -0.02 -0.06 -0.03 7 1 0.06 0.09 -0.05 -0.14 0.07 -0.05 0.51 -0.15 0.06 8 1 0.08 -0.09 -0.01 0.39 -0.30 0.04 -0.28 0.10 0.02 9 6 0.04 -0.12 -0.12 -0.11 0.19 -0.03 0.02 0.07 0.10 10 1 0.10 -0.33 -0.21 -0.30 0.17 -0.07 0.03 0.38 0.25 11 6 -0.01 0.04 0.05 0.06 -0.09 0.00 0.00 -0.04 -0.01 12 1 0.24 0.11 -0.04 -0.28 0.01 -0.10 -0.13 -0.06 0.02 13 1 -0.07 -0.09 -0.11 0.31 0.25 0.00 0.04 0.05 0.07 14 1 -0.02 -0.15 -0.05 -0.22 0.13 0.05 -0.08 0.05 0.02 15 6 0.01 -0.09 0.03 -0.01 -0.02 0.05 0.03 -0.09 -0.02 16 1 -0.10 0.13 -0.15 -0.04 0.05 -0.04 -0.10 0.17 -0.09 17 1 0.05 0.19 0.32 0.07 0.10 0.16 -0.09 0.09 0.15 18 1 -0.01 0.04 -0.31 0.06 0.08 -0.02 -0.07 -0.05 -0.32 19 8 0.01 -0.03 0.00 0.00 -0.03 0.01 0.01 0.01 -0.03 20 8 -0.01 0.01 0.01 -0.01 0.03 0.00 0.01 -0.03 0.01 21 8 0.00 0.06 0.07 0.03 -0.04 -0.03 0.00 -0.03 -0.06 22 1 -0.06 0.17 0.27 -0.04 0.04 0.06 0.02 -0.04 -0.02 31 32 33 A A A Frequencies -- 1253.7040 1286.7524 1308.6211 Red. masses -- 2.2259 5.1909 1.6463 Frc consts -- 2.0613 5.0639 1.6611 IR Inten -- 16.6010 2.2382 56.3340 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.33 0.12 -0.08 0.05 0.09 0.01 0.04 -0.11 2 6 -0.10 -0.04 -0.02 -0.04 -0.04 -0.01 0.01 0.00 0.05 3 1 0.23 0.08 -0.09 0.17 -0.03 -0.04 -0.09 0.10 0.02 4 1 0.18 0.04 0.12 0.20 -0.02 0.06 -0.03 -0.09 -0.08 5 6 0.26 0.09 0.01 0.10 0.07 0.09 -0.02 -0.03 -0.13 6 6 -0.03 -0.05 0.00 -0.06 -0.03 -0.02 0.05 0.00 0.05 7 1 -0.12 0.01 -0.04 -0.36 -0.06 0.01 0.05 0.11 -0.06 8 1 -0.50 0.02 -0.04 0.46 -0.07 0.06 -0.40 0.00 -0.05 9 6 0.02 -0.01 0.03 -0.03 0.02 -0.01 0.04 -0.01 -0.05 10 1 -0.07 0.12 0.08 -0.04 -0.26 -0.15 0.20 0.38 0.16 11 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.06 12 1 0.00 -0.02 0.02 -0.05 -0.01 -0.02 0.06 0.07 -0.02 13 1 -0.03 -0.02 0.02 0.06 0.04 0.00 -0.03 -0.06 -0.10 14 1 0.01 0.00 -0.01 0.03 0.06 0.02 -0.14 -0.15 -0.04 15 6 -0.11 -0.02 0.00 -0.03 -0.02 -0.03 0.01 0.00 0.03 16 1 -0.01 -0.19 -0.35 -0.01 -0.06 -0.09 -0.01 0.04 0.05 17 1 0.24 -0.03 -0.03 0.07 -0.01 -0.03 0.03 0.04 0.07 18 1 0.15 0.20 0.08 0.03 0.03 -0.02 0.04 0.04 0.04 19 8 0.00 -0.04 0.00 -0.16 0.32 0.06 -0.04 0.08 0.03 20 8 -0.02 0.04 0.00 0.14 -0.31 -0.07 0.04 -0.07 -0.02 21 8 -0.01 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 0.03 22 1 0.03 -0.06 -0.10 -0.09 0.19 0.32 0.16 -0.34 -0.53 34 35 36 A A A Frequencies -- 1317.4941 1369.4427 1408.7186 Red. masses -- 1.3819 1.3812 1.3450 Frc consts -- 1.4132 1.5261 1.5726 IR Inten -- 11.6958 5.0524 30.3554 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.08 -0.03 0.09 -0.06 -0.03 0.08 -0.02 2 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.01 -0.02 0.00 3 1 0.06 -0.06 -0.01 -0.08 0.11 0.00 -0.02 0.04 -0.01 4 1 0.05 0.05 0.05 -0.11 0.02 0.02 -0.06 0.01 0.01 5 6 0.03 0.02 0.09 0.06 -0.08 -0.08 -0.02 0.02 -0.01 6 6 -0.06 0.01 -0.03 -0.09 0.04 -0.01 0.10 -0.02 -0.02 7 1 -0.05 -0.07 0.03 0.72 -0.10 0.10 -0.16 0.05 -0.08 8 1 0.49 -0.03 0.05 -0.02 -0.02 -0.03 -0.44 0.18 -0.01 9 6 -0.04 0.03 -0.07 -0.05 -0.01 0.04 -0.11 0.05 0.03 10 1 0.64 0.19 0.08 0.31 0.04 0.11 0.57 -0.52 -0.17 11 6 0.01 -0.03 0.08 -0.01 -0.03 0.00 0.01 -0.03 0.00 12 1 0.02 0.14 -0.11 0.13 0.03 -0.05 0.02 0.08 -0.10 13 1 0.13 0.05 -0.15 0.13 0.16 0.05 0.06 0.05 0.05 14 1 -0.19 -0.09 0.01 0.07 0.09 0.07 -0.02 0.15 0.07 15 6 -0.01 0.00 -0.02 -0.03 0.01 -0.01 0.01 -0.01 0.01 16 1 0.02 -0.06 -0.06 0.01 -0.04 0.14 -0.03 0.07 -0.06 17 1 0.01 -0.04 -0.06 0.13 0.09 0.08 -0.07 -0.04 -0.02 18 1 -0.03 -0.02 -0.04 0.10 0.07 0.17 0.00 0.01 -0.04 19 8 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 0.00 0.00 20 8 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 -0.02 0.00 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 22 1 0.08 -0.17 -0.26 -0.09 0.18 0.24 -0.02 0.03 0.05 37 38 39 A A A Frequencies -- 1411.3993 1417.7778 1430.9032 Red. masses -- 1.2342 1.3350 1.2433 Frc consts -- 1.4485 1.5811 1.4999 IR Inten -- 1.4463 14.8899 13.8614 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.14 -0.03 -0.12 0.35 0.13 -0.09 0.28 0.02 2 6 -0.03 0.03 0.01 0.08 -0.09 -0.04 0.05 -0.05 -0.01 3 1 0.11 -0.13 0.04 -0.28 0.30 -0.10 -0.20 0.22 -0.06 4 1 0.13 -0.09 -0.11 -0.30 0.21 0.28 -0.27 0.12 0.16 5 6 0.00 0.00 -0.01 -0.03 0.04 0.04 0.00 -0.01 -0.02 6 6 0.03 0.00 0.01 0.03 -0.01 0.01 -0.01 0.02 0.00 7 1 -0.18 0.01 0.01 -0.26 0.01 -0.02 0.07 -0.09 0.09 8 1 -0.07 -0.04 -0.03 0.02 -0.02 0.00 0.03 -0.12 -0.07 9 6 -0.01 -0.04 -0.01 0.01 -0.02 -0.02 -0.02 -0.02 0.00 10 1 -0.01 0.27 0.14 -0.08 0.19 0.07 0.01 0.12 0.08 11 6 -0.09 -0.05 0.01 -0.05 -0.02 0.01 0.04 0.02 0.00 12 1 0.44 0.12 -0.15 0.21 0.06 -0.08 -0.13 -0.03 0.05 13 1 0.24 0.34 -0.04 0.11 0.16 -0.05 -0.06 -0.10 0.01 14 1 0.36 0.16 0.17 0.19 0.06 0.08 -0.11 -0.05 -0.05 15 6 0.02 0.02 0.05 0.00 -0.03 -0.06 0.03 0.04 0.10 16 1 0.02 -0.02 -0.22 -0.04 0.07 0.23 0.02 0.00 -0.45 17 1 -0.08 -0.16 -0.15 0.00 0.18 0.18 -0.18 -0.32 -0.28 18 1 -0.11 -0.02 -0.17 0.12 -0.01 0.19 -0.19 -0.02 -0.31 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.02 0.08 0.13 -0.02 0.02 0.01 -0.02 0.06 0.12 40 41 42 A A A Frequencies -- 1446.7811 1471.8941 1487.9149 Red. masses -- 1.5133 1.0872 1.0471 Frc consts -- 1.8662 1.3878 1.3659 IR Inten -- 23.0507 0.9014 0.0744 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.09 -0.03 -0.04 0.15 -0.09 0.09 -0.21 -0.26 2 6 0.01 -0.02 0.00 0.02 0.00 0.01 -0.03 -0.02 0.01 3 1 -0.04 0.10 -0.03 0.01 -0.07 0.02 0.29 0.37 -0.15 4 1 -0.09 0.05 0.07 -0.18 -0.04 -0.08 0.07 0.19 0.30 5 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 6 6 -0.06 -0.02 -0.01 -0.01 -0.07 0.01 0.01 0.00 0.00 7 1 0.29 0.00 -0.03 0.09 0.43 -0.42 -0.01 0.00 0.00 8 1 0.15 0.05 0.07 0.11 0.49 0.35 -0.03 0.00 -0.01 9 6 0.12 0.11 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.20 -0.46 -0.30 0.00 0.10 0.05 0.01 -0.01 -0.01 11 6 -0.08 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.23 0.01 -0.06 0.02 -0.10 0.11 0.02 -0.01 0.01 13 1 0.08 0.18 0.05 0.05 0.07 0.00 0.00 0.01 0.03 14 1 0.17 0.11 0.09 0.01 -0.13 -0.06 -0.02 0.01 0.00 15 6 0.00 0.01 0.03 -0.01 0.02 0.01 0.01 0.04 -0.01 16 1 0.00 0.01 -0.12 0.09 -0.17 0.05 0.21 -0.37 -0.10 17 1 -0.02 -0.11 -0.10 0.18 -0.03 -0.05 -0.03 0.19 0.18 18 1 -0.04 0.03 -0.12 -0.11 -0.02 -0.15 -0.32 -0.36 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.04 -0.02 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.12 -0.28 -0.41 -0.01 0.04 0.08 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1488.5083 1494.4151 1504.6443 Red. masses -- 1.0505 1.0610 1.0545 Frc consts -- 1.3714 1.3961 1.4066 IR Inten -- 4.1789 4.6664 4.3429 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.20 0.20 -0.04 0.19 -0.19 0.03 -0.20 0.37 2 6 -0.02 0.00 -0.02 0.02 0.00 0.02 0.00 -0.01 -0.03 3 1 -0.09 0.15 -0.05 0.10 -0.16 0.05 -0.27 0.14 -0.03 4 1 0.27 0.10 0.17 -0.24 -0.11 -0.17 0.32 0.10 0.18 5 6 0.01 -0.02 -0.02 -0.01 0.03 0.02 -0.03 0.00 -0.02 6 6 0.00 -0.01 0.00 0.02 0.02 -0.01 0.01 0.00 0.00 7 1 0.03 0.08 -0.07 -0.12 -0.20 0.19 -0.01 0.00 0.00 8 1 0.01 0.08 0.06 -0.04 -0.23 -0.16 -0.03 -0.01 -0.02 9 6 -0.02 0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.01 10 1 0.07 0.01 -0.01 0.07 -0.05 -0.04 0.01 0.01 0.00 11 6 -0.01 0.02 -0.02 -0.02 0.02 -0.02 0.01 -0.01 -0.02 12 1 0.17 -0.31 0.34 0.20 -0.30 0.32 0.14 0.00 -0.01 13 1 0.14 0.25 0.15 0.12 0.25 0.21 -0.06 0.00 0.25 14 1 -0.05 -0.33 -0.18 -0.09 -0.28 -0.16 -0.19 0.13 0.02 15 6 0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.02 16 1 -0.12 0.25 -0.15 0.09 -0.18 0.13 0.09 -0.18 0.25 17 1 -0.31 -0.03 0.00 0.24 0.04 0.01 0.44 -0.07 -0.10 18 1 0.12 0.03 0.18 -0.08 -0.02 -0.13 -0.06 0.12 -0.34 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 0.02 -0.03 -0.02 0.02 -0.01 0.01 46 47 48 A A A Frequencies -- 1507.6802 1516.0245 3026.0417 Red. masses -- 1.0548 1.0567 1.0840 Frc consts -- 1.4127 1.4309 5.8483 IR Inten -- 4.3989 6.9254 18.7452 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.10 -0.02 -0.08 0.11 0.43 0.01 0.00 0.00 2 6 0.01 0.01 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 3 1 -0.01 -0.12 0.04 -0.42 -0.24 0.12 0.00 0.00 0.00 4 1 -0.09 -0.07 -0.11 0.13 -0.14 -0.18 0.00 0.00 0.00 5 6 0.02 0.00 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 7 1 -0.03 0.05 -0.05 0.06 -0.03 0.02 -0.01 -0.01 -0.01 8 1 0.07 0.04 0.04 -0.05 -0.02 -0.02 0.03 0.09 -0.15 9 6 0.01 -0.02 -0.02 0.00 0.02 0.01 0.01 0.04 -0.07 10 1 -0.02 0.09 0.02 0.01 -0.06 -0.02 -0.10 -0.43 0.87 11 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 12 1 0.32 0.05 -0.07 -0.07 -0.01 0.02 0.01 -0.03 -0.02 13 1 -0.16 -0.05 0.57 0.04 0.02 -0.12 -0.03 0.02 0.00 14 1 -0.46 0.34 0.07 0.11 -0.07 -0.01 0.01 0.03 -0.08 15 6 0.01 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 16 1 -0.01 0.03 -0.14 0.16 -0.29 -0.17 0.00 0.00 0.00 17 1 -0.22 0.06 0.08 -0.11 0.18 0.19 0.00 0.00 0.00 18 1 -0.02 -0.11 0.18 -0.26 -0.33 0.14 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 3044.7456 3053.2434 3058.6568 Red. masses -- 1.0584 1.0372 1.0354 Frc consts -- 5.7810 5.6968 5.7074 IR Inten -- 10.4156 25.3075 12.0857 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.02 -0.01 -0.04 -0.02 -0.01 -0.53 -0.22 -0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 3 1 0.01 0.02 0.06 0.01 0.01 0.05 0.07 0.17 0.55 4 1 0.01 0.05 -0.04 0.01 0.04 -0.03 0.07 0.42 -0.33 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 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 7 1 0.00 -0.44 -0.51 0.00 -0.10 -0.11 0.00 0.04 0.05 8 1 -0.11 -0.33 0.58 -0.03 -0.08 0.15 0.01 0.04 -0.07 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.05 0.10 0.00 -0.02 0.05 0.00 0.00 -0.01 11 6 -0.01 -0.01 0.00 0.04 0.03 -0.01 0.00 0.00 0.00 12 1 0.00 0.11 0.10 0.02 -0.40 -0.38 0.00 0.02 0.02 13 1 0.08 -0.07 0.02 -0.36 0.30 -0.10 0.02 -0.02 0.01 14 1 0.02 0.07 -0.15 -0.08 -0.26 0.58 0.01 0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.10 0.05 -0.01 17 1 0.00 0.04 -0.04 0.00 0.02 -0.01 0.00 -0.08 0.08 18 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.04 0.04 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3068.9445 3093.7634 3128.4584 Red. masses -- 1.0397 1.1032 1.1019 Frc consts -- 5.7694 6.2214 6.3538 IR Inten -- 15.0239 16.1379 28.5634 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.03 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.03 -0.10 -0.01 -0.01 -0.04 0.00 -0.01 -0.02 4 1 -0.01 -0.06 0.05 0.00 0.02 -0.01 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 0.01 0.00 0.01 -0.01 -0.09 0.00 0.00 -0.01 7 1 0.00 -0.05 -0.05 0.00 0.48 0.53 0.00 0.06 0.06 8 1 -0.01 -0.03 0.05 -0.11 -0.35 0.57 -0.01 -0.04 0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 -0.01 -0.06 0.11 -0.01 -0.05 0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 12 1 0.00 -0.01 -0.01 0.00 -0.05 -0.05 -0.02 0.49 0.45 13 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.15 -0.12 0.02 14 1 0.00 -0.01 0.01 0.01 0.04 -0.09 -0.10 -0.29 0.63 15 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.59 0.30 -0.03 0.03 0.02 0.00 0.02 0.01 0.00 17 1 0.02 -0.47 0.42 0.00 0.02 -0.02 0.00 0.02 -0.02 18 1 -0.25 0.23 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3136.3994 3140.6820 3142.0211 Red. masses -- 1.1025 1.1034 1.1024 Frc consts -- 6.3899 6.4125 6.4123 IR Inten -- 3.7951 21.3122 18.4931 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.09 -0.03 0.56 0.22 0.06 -0.02 -0.01 0.00 2 6 0.02 0.03 -0.02 -0.05 -0.03 -0.07 0.00 0.00 0.01 3 1 0.01 0.02 0.05 0.08 0.22 0.72 -0.01 -0.03 -0.10 4 1 -0.03 -0.25 0.19 -0.03 -0.14 0.09 0.01 0.08 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 -0.02 0.00 0.03 0.03 0.00 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 -0.01 0.02 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 -0.01 0.00 0.00 0.01 0.00 -0.02 0.03 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.08 0.00 12 1 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.00 -0.33 -0.33 13 1 0.00 0.00 0.00 0.08 -0.06 0.02 0.65 -0.51 0.17 14 1 0.00 0.01 -0.02 -0.01 -0.01 0.03 -0.04 -0.07 0.19 15 6 -0.04 -0.06 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.55 0.27 -0.01 0.05 0.02 0.00 0.01 0.01 0.00 17 1 -0.04 0.49 -0.45 0.00 0.03 -0.03 0.00 0.01 -0.01 18 1 -0.04 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3143.7131 3186.8850 3841.4729 Red. masses -- 1.1021 1.0985 1.0657 Frc consts -- 6.4177 6.5733 9.2656 IR Inten -- 23.5633 4.0996 82.7916 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 0.16 0.07 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.08 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.08 0.59 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.02 -0.03 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.03 0.02 -0.07 0.05 0.01 0.00 0.00 0.00 16 1 0.24 0.12 0.00 0.25 0.14 -0.01 0.00 0.00 0.00 17 1 -0.02 0.22 -0.21 -0.01 -0.14 0.14 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 0.65 -0.61 -0.27 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.68 -0.71 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 781.897691531.144391767.79511 X 0.99951 -0.00941 0.02971 Y 0.00763 0.99820 0.05948 Z -0.03022 -0.05923 0.99779 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11077 0.05657 0.04900 Rotational constants (GHZ): 2.30816 1.17869 1.02090 Zero-point vibrational energy 500985.3 (Joules/Mol) 119.73837 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.92 156.54 219.19 243.23 297.64 (Kelvin) 346.55 364.01 406.19 434.32 445.80 520.66 588.54 647.18 679.56 764.92 796.96 856.99 1096.92 1209.73 1272.20 1294.53 1367.10 1376.53 1439.02 1487.63 1546.38 1573.10 1669.09 1709.55 1779.79 1803.80 1851.35 1882.81 1895.58 1970.32 2026.83 2030.69 2039.86 2058.75 2081.59 2117.72 2140.77 2141.63 2150.13 2164.84 2169.21 2181.22 4353.79 4380.70 4392.93 4400.72 4415.52 4451.23 4501.15 4512.57 4518.74 4520.66 4523.10 4585.21 5527.02 Zero-point correction= 0.190815 (Hartree/Particle) Thermal correction to Energy= 0.201535 Thermal correction to Enthalpy= 0.202479 Thermal correction to Gibbs Free Energy= 0.155054 Sum of electronic and zero-point Energies= -461.859513 Sum of electronic and thermal Energies= -461.848793 Sum of electronic and thermal Enthalpies= -461.847848 Sum of electronic and thermal Free Energies= -461.895274 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.465 39.934 99.815 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.139 Vibrational 124.688 33.973 28.729 Vibration 1 0.602 1.957 3.669 Vibration 2 0.606 1.942 3.290 Vibration 3 0.619 1.900 2.643 Vibration 4 0.625 1.881 2.446 Vibration 5 0.641 1.830 2.071 Vibration 6 0.658 1.778 1.797 Vibration 7 0.664 1.758 1.710 Vibration 8 0.681 1.706 1.520 Vibration 9 0.694 1.670 1.407 Vibration 10 0.699 1.655 1.363 Vibration 11 0.736 1.551 1.114 Vibration 12 0.773 1.451 0.930 Vibration 13 0.809 1.361 0.796 Vibration 14 0.829 1.311 0.731 Vibration 15 0.887 1.180 0.584 Vibration 16 0.909 1.131 0.536 Vibration 17 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.478827D-71 -71.319821 -164.219957 Total V=0 0.281132D+17 16.448910 37.875015 Vib (Bot) 0.761811D-85 -85.118153 -195.991790 Vib (Bot) 1 0.229471D+01 0.360728 0.830608 Vib (Bot) 2 0.188287D+01 0.274821 0.632799 Vib (Bot) 3 0.133005D+01 0.123869 0.285219 Vib (Bot) 4 0.119243D+01 0.076432 0.175992 Vib (Bot) 5 0.961290D+00 -0.017146 -0.039479 Vib (Bot) 6 0.813762D+00 -0.089502 -0.206087 Vib (Bot) 7 0.770332D+00 -0.113322 -0.260934 Vib (Bot) 8 0.680189D+00 -0.167370 -0.385385 Vib (Bot) 9 0.629331D+00 -0.201121 -0.463099 Vib (Bot) 10 0.610330D+00 -0.214435 -0.493755 Vib (Bot) 11 0.505860D+00 -0.295970 -0.681495 Vib (Bot) 12 0.432817D+00 -0.363696 -0.837440 Vib (Bot) 13 0.381297D+00 -0.418737 -0.964177 Vib (Bot) 14 0.356422D+00 -0.448035 -1.031639 Vib (Bot) 15 0.300356D+00 -0.522364 -1.202787 Vib (Bot) 16 0.282248D+00 -0.549369 -1.264969 Vib (Bot) 17 0.251811D+00 -0.598926 -1.379078 Vib (V=0) 0.447279D+03 2.650578 6.103182 Vib (V=0) 1 0.284855D+01 0.454625 1.046812 Vib (V=0) 2 0.244813D+01 0.388834 0.895324 Vib (V=0) 3 0.192093D+01 0.283512 0.652810 Vib (V=0) 4 0.179301D+01 0.253584 0.583898 Vib (V=0) 5 0.158355D+01 0.199631 0.459668 Vib (V=0) 6 0.145510D+01 0.162892 0.375072 Vib (V=0) 7 0.141837D+01 0.151791 0.349511 Vib (V=0) 8 0.134419D+01 0.128461 0.295792 Vib (V=0) 9 0.130378D+01 0.115203 0.265265 Vib (V=0) 10 0.128899D+01 0.110249 0.253858 Vib (V=0) 11 0.121126D+01 0.083238 0.191663 Vib (V=0) 12 0.116131D+01 0.064948 0.149548 Vib (V=0) 13 0.112880D+01 0.052616 0.121154 Vib (V=0) 14 0.111403D+01 0.046898 0.107987 Vib (V=0) 15 0.108328D+01 0.034740 0.079992 Vib (V=0) 16 0.107416D+01 0.031070 0.071542 Vib (V=0) 17 0.105983D+01 0.025236 0.058108 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.520769D+06 5.716645 13.163063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005145 -0.000000297 -0.000005223 2 6 0.000017517 -0.000026434 -0.000010258 3 1 0.000007089 0.000003334 0.000001231 4 1 0.000002483 0.000009985 -0.000011697 5 6 0.000021607 0.000109887 -0.000109151 6 6 -0.000027905 -0.000030149 0.000011741 7 1 0.000004223 0.000013583 0.000002685 8 1 0.000009201 0.000011042 -0.000010133 9 6 -0.000003409 0.000006957 0.000012075 10 1 0.000001667 0.000003004 0.000005052 11 6 -0.000008307 -0.000013569 -0.000007876 12 1 -0.000000371 0.000006638 0.000002862 13 1 0.000004938 -0.000005673 0.000002892 14 1 0.000002773 -0.000000471 -0.000008538 15 6 -0.000006807 0.000008212 0.000033806 16 1 -0.000008364 -0.000001778 0.000000223 17 1 0.000000011 0.000004841 -0.000017295 18 1 0.000000686 0.000000056 0.000001844 19 8 0.000020381 -0.000152671 0.000072365 20 8 -0.000040729 0.000058445 0.000035274 21 8 0.000011420 -0.000003785 -0.000014463 22 1 -0.000002957 -0.000001156 0.000012585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152671 RMS 0.000031739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143344 RMS 0.000017323 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 --- 0.00172 0.00240 0.00300 0.00319 0.00559 Eigenvalues --- 0.00817 0.01761 0.03581 0.03702 0.04052 Eigenvalues --- 0.04268 0.04309 0.04421 0.04504 0.04560 Eigenvalues --- 0.04633 0.04712 0.05861 0.06540 0.07176 Eigenvalues --- 0.07446 0.07908 0.11057 0.12298 0.12425 Eigenvalues --- 0.12683 0.13226 0.13711 0.14423 0.14587 Eigenvalues --- 0.14871 0.15587 0.16912 0.17601 0.19144 Eigenvalues --- 0.19780 0.21107 0.21489 0.25514 0.26962 Eigenvalues --- 0.28933 0.30615 0.32080 0.32223 0.33280 Eigenvalues --- 0.33686 0.33975 0.34192 0.34259 0.34312 Eigenvalues --- 0.34335 0.34524 0.34786 0.34842 0.35080 Eigenvalues --- 0.36210 0.38917 0.48319 0.53062 0.54602 Angle between quadratic step and forces= 69.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033623 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 -0.00001 0.00000 -0.00002 -0.00002 2.05857 R2 2.05878 0.00000 0.00000 -0.00001 -0.00001 2.05877 R3 2.05865 -0.00001 0.00000 -0.00004 -0.00004 2.05861 R4 2.87326 0.00003 0.00000 0.00015 0.00015 2.87341 R5 2.90331 0.00001 0.00000 0.00017 0.00017 2.90347 R6 2.87161 0.00002 0.00000 0.00014 0.00014 2.87175 R7 2.80185 -0.00014 0.00000 -0.00082 -0.00082 2.80103 R8 2.06458 -0.00001 0.00000 -0.00004 -0.00004 2.06455 R9 2.06611 -0.00001 0.00000 -0.00006 -0.00006 2.06605 R10 2.89608 0.00000 0.00000 -0.00002 -0.00002 2.89605 R11 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 R12 2.86759 0.00001 0.00000 0.00002 0.00002 2.86761 R13 2.67525 -0.00001 0.00000 -0.00003 -0.00003 2.67522 R14 2.05986 -0.00001 0.00000 -0.00003 -0.00003 2.05983 R15 2.05690 -0.00001 0.00000 -0.00002 -0.00002 2.05688 R16 2.06158 -0.00001 0.00000 -0.00002 -0.00002 2.06155 R17 2.05903 -0.00001 0.00000 -0.00002 -0.00002 2.05901 R18 2.05938 -0.00002 0.00000 -0.00006 -0.00006 2.05933 R19 2.04901 0.00000 0.00000 0.00000 0.00000 2.04900 R20 2.45102 0.00007 0.00000 0.00021 0.00021 2.45122 R21 1.81530 0.00000 0.00000 -0.00002 -0.00002 1.81528 A1 1.89952 -0.00001 0.00000 -0.00003 -0.00003 1.89949 A2 1.89499 0.00000 0.00000 0.00002 0.00002 1.89501 A3 1.93653 0.00000 0.00000 -0.00001 -0.00001 1.93652 A4 1.89108 0.00000 0.00000 0.00000 0.00000 1.89109 A5 1.93202 0.00001 0.00000 0.00003 0.00003 1.93205 A6 1.90875 0.00000 0.00000 -0.00001 -0.00001 1.90874 A7 1.92305 0.00000 0.00000 -0.00009 -0.00009 1.92296 A8 1.93228 0.00001 0.00000 -0.00003 -0.00003 1.93226 A9 1.78279 0.00000 0.00000 0.00015 0.00015 1.78294 A10 1.98981 -0.00001 0.00000 -0.00020 -0.00020 1.98961 A11 1.91064 0.00000 0.00000 0.00012 0.00012 1.91077 A12 1.91396 0.00000 0.00000 0.00009 0.00009 1.91405 A13 1.88819 0.00000 0.00000 -0.00004 -0.00004 1.88815 A14 1.86081 0.00000 0.00000 -0.00002 -0.00002 1.86079 A15 2.07829 -0.00002 0.00000 -0.00010 -0.00010 2.07819 A16 1.86528 0.00000 0.00000 0.00012 0.00012 1.86540 A17 1.86687 0.00001 0.00000 0.00002 0.00002 1.86689 A18 1.89460 0.00001 0.00000 0.00005 0.00005 1.89464 A19 1.89128 0.00000 0.00000 0.00000 0.00000 1.89127 A20 1.92142 0.00000 0.00000 0.00002 0.00002 1.92144 A21 1.97756 -0.00001 0.00000 -0.00002 -0.00002 1.97754 A22 1.89409 0.00000 0.00000 -0.00002 -0.00002 1.89407 A23 1.90742 0.00000 0.00000 -0.00002 -0.00002 1.90740 A24 1.87058 0.00001 0.00000 0.00004 0.00004 1.87062 A25 1.93843 0.00000 0.00000 -0.00001 -0.00001 1.93842 A26 1.91944 0.00000 0.00000 -0.00002 -0.00002 1.91941 A27 1.92187 0.00000 0.00000 0.00002 0.00002 1.92189 A28 1.89733 0.00000 0.00000 0.00000 0.00000 1.89733 A29 1.89604 0.00000 0.00000 0.00001 0.00001 1.89605 A30 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A31 1.92363 0.00000 0.00000 -0.00003 -0.00003 1.92359 A32 1.88962 -0.00001 0.00000 -0.00004 -0.00004 1.88958 A33 1.96744 0.00000 0.00000 0.00001 0.00001 1.96745 A34 1.89106 0.00000 0.00000 0.00003 0.00003 1.89109 A35 1.90907 0.00000 0.00000 -0.00003 -0.00003 1.90905 A36 1.88099 0.00000 0.00000 0.00007 0.00007 1.88106 A37 2.00018 -0.00005 0.00000 -0.00011 -0.00011 2.00007 A38 1.86561 0.00001 0.00000 0.00007 0.00007 1.86568 D1 -3.08403 0.00000 0.00000 0.00019 0.00019 -3.08384 D2 -0.86672 0.00000 0.00000 -0.00016 -0.00016 -0.86688 D3 1.17009 0.00000 0.00000 0.00001 0.00001 1.17010 D4 1.08824 0.00000 0.00000 0.00022 0.00022 1.08846 D5 -2.97763 0.00000 0.00000 -0.00013 -0.00013 -2.97776 D6 -0.94082 0.00000 0.00000 0.00004 0.00004 -0.94079 D7 -0.99408 0.00000 0.00000 0.00020 0.00020 -0.99388 D8 1.22323 0.00000 0.00000 -0.00015 -0.00015 1.22308 D9 -3.02315 0.00000 0.00000 0.00002 0.00002 -3.02313 D10 -0.58769 0.00000 0.00000 0.00000 0.00000 -0.58769 D11 1.41309 0.00000 0.00000 0.00010 0.00010 1.41320 D12 -2.72187 0.00000 0.00000 0.00008 0.00008 -2.72179 D13 -2.77256 -0.00001 0.00000 0.00026 0.00026 -2.77230 D14 -0.77178 0.00000 0.00000 0.00037 0.00037 -0.77142 D15 1.37644 -0.00001 0.00000 0.00034 0.00034 1.37678 D16 1.35969 0.00000 0.00000 0.00019 0.00019 1.35988 D17 -2.92272 0.00001 0.00000 0.00030 0.00030 -2.92243 D18 -0.77450 0.00001 0.00000 0.00027 0.00027 -0.77423 D19 1.07058 0.00000 0.00000 0.00055 0.00055 1.07113 D20 -0.99499 0.00000 0.00000 0.00056 0.00056 -0.99443 D21 -3.07416 0.00000 0.00000 0.00050 0.00050 -3.07366 D22 -3.03264 0.00000 0.00000 0.00026 0.00026 -3.03239 D23 1.18497 0.00000 0.00000 0.00026 0.00026 1.18523 D24 -0.89420 0.00000 0.00000 0.00020 0.00020 -0.89400 D25 -0.88350 -0.00001 0.00000 0.00034 0.00034 -0.88316 D26 -2.94907 0.00000 0.00000 0.00035 0.00035 -2.94873 D27 1.25494 -0.00001 0.00000 0.00029 0.00029 1.25523 D28 -2.87190 0.00000 0.00000 -0.00008 -0.00008 -2.87199 D29 1.37325 -0.00001 0.00000 -0.00011 -0.00011 1.37314 D30 -0.82192 0.00001 0.00000 0.00000 0.00000 -0.82192 D31 1.13013 0.00000 0.00000 -0.00061 -0.00061 1.12951 D32 -3.08410 0.00000 0.00000 -0.00062 -0.00062 -3.08473 D33 -0.98978 0.00000 0.00000 -0.00057 -0.00057 -0.99035 D34 -1.01463 0.00000 0.00000 -0.00050 -0.00050 -1.01513 D35 1.05433 0.00000 0.00000 -0.00051 -0.00051 1.05381 D36 -3.13453 0.00001 0.00000 -0.00046 -0.00046 -3.13500 D37 -3.02158 -0.00001 0.00000 -0.00067 -0.00067 -3.02225 D38 -0.95262 -0.00001 0.00000 -0.00068 -0.00068 -0.95330 D39 1.14170 0.00000 0.00000 -0.00063 -0.00063 1.14107 D40 -0.99380 0.00000 0.00000 -0.00031 -0.00031 -0.99410 D41 -3.09482 0.00000 0.00000 -0.00029 -0.00029 -3.09511 D42 1.10721 0.00000 0.00000 -0.00028 -0.00028 1.10693 D43 1.07344 0.00000 0.00000 -0.00031 -0.00031 1.07312 D44 -1.02758 0.00000 0.00000 -0.00030 -0.00030 -1.02788 D45 -3.10874 0.00000 0.00000 -0.00029 -0.00029 -3.10903 D46 3.13145 0.00000 0.00000 -0.00032 -0.00032 3.13113 D47 1.03043 0.00000 0.00000 -0.00030 -0.00030 1.03013 D48 -1.05073 0.00000 0.00000 -0.00029 -0.00029 -1.05102 D49 1.34159 -0.00001 0.00000 -0.00010 -0.00010 1.34149 D50 -0.76923 0.00000 0.00000 -0.00006 -0.00006 -0.76929 D51 -2.81853 0.00000 0.00000 -0.00006 -0.00006 -2.81859 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-8.621694D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5205 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5196 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4827 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5325 -DE/DX = 0.0 ! ! R11 R(9,10) 1.095 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5175 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4157 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0909 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0843 -DE/DX = 0.0 ! ! R20 R(19,20) 1.297 -DE/DX = 0.0001 ! ! R21 R(21,22) 0.9606 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8347 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.575 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.955 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3511 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6966 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3633 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1825 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7117 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1463 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.0077 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.4718 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.6616 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1853 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.6164 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.0771 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8727 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.9636 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.5525 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.3622 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.0894 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.3058 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5231 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.287 -DE/DX = 0.0 ! ! A24 A(11,9,21) 107.1764 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.0637 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.9756 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.1151 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.709 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.6349 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.2772 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2157 -DE/DX = 0.0 ! ! A32 A(5,15,17) 108.2674 -DE/DX = 0.0 ! ! A33 A(5,15,18) 112.726 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3496 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.3818 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7731 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.6019 -DE/DX = 0.0 ! ! A38 A(9,21,22) 106.8915 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -176.702 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -49.6594 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 67.0412 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 62.3517 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -170.6057 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -53.9051 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -56.9567 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 70.0859 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -173.2136 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -33.6719 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 80.9641 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -155.9519 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -158.8558 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -44.2198 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 78.8642 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 77.9042 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -167.4597 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -44.3758 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 61.3397 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -57.0088 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -176.1366 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -173.7577 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 67.8937 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -51.234 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -50.6209 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -168.9694 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 71.9028 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -164.548 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 78.6815 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -47.0923 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 64.7515 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.706 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -56.7101 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -58.134 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 60.4086 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.5956 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -173.1239 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -54.5813 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 65.4145 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -56.9403 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -177.3199 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 63.4385 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 61.5033 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -58.8762 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -178.1178 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 179.4189 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.0393 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -60.2023 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 76.8675 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -44.0735 -DE/DX = 0.0 ! ! 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