Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182047/Gau-32632.inp" -scrdir="/scratch/8182047/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 32637. 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 24-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-r01-ny.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 -1.55158 1.16457 -1.54784 6 -1.66557 1.29775 -0.46828 1 -1.24383 2.27157 -0.20322 1 -2.73318 1.30724 -0.22041 6 -0.97072 0.17761 0.31163 6 0.51632 0.01827 -0.12129 1 0.56065 -0.0953 -1.20647 6 1.30045 -1.08748 0.58219 1 0.6806 -1.99091 0.56674 1 1.44297 -0.81583 1.63564 6 2.65867 -1.3641 -0.07377 1 3.29671 -0.47342 -0.06957 1 2.53629 -1.68703 -1.11489 1 3.18939 -2.15913 0.46227 6 -1.13401 0.37286 1.82348 1 -0.57149 1.25493 2.14522 1 -0.77347 -0.49612 2.3812 1 -2.18971 0.525 2.06924 8 -1.63537 -1.09213 0.09472 8 -1.56838 -1.44329 -1.32154 1 -2.51307 -1.40486 -1.55593 8 1.20585 1.2868 0.17438 8 1.45277 2.01235 -0.90578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0938 estimate D2E/DX2 ! ! R3 R(2,4) 1.096 estimate D2E/DX2 ! ! R4 R(2,5) 1.5316 estimate D2E/DX2 ! ! R5 R(5,6) 1.557 estimate D2E/DX2 ! ! R6 R(5,15) 1.5331 estimate D2E/DX2 ! ! R7 R(5,19) 1.4495 estimate D2E/DX2 ! ! R8 R(6,7) 1.092 estimate D2E/DX2 ! ! R9 R(6,8) 1.5272 estimate D2E/DX2 ! ! R10 R(6,22) 1.4738 estimate D2E/DX2 ! ! R11 R(8,9) 1.0957 estimate D2E/DX2 ! ! R12 R(8,10) 1.0972 estimate D2E/DX2 ! ! R13 R(8,11) 1.5335 estimate D2E/DX2 ! ! R14 R(11,12) 1.0956 estimate D2E/DX2 ! ! R15 R(11,13) 1.0969 estimate D2E/DX2 ! ! R16 R(11,14) 1.0959 estimate D2E/DX2 ! ! R17 R(15,16) 1.0945 estimate D2E/DX2 ! ! R18 R(15,17) 1.0937 estimate D2E/DX2 ! ! R19 R(15,18) 1.0946 estimate D2E/DX2 ! ! R20 R(19,20) 1.4607 estimate D2E/DX2 ! ! R21 R(20,21) 0.9741 estimate D2E/DX2 ! ! R22 R(22,23) 1.3244 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.9035 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.0144 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.4867 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2434 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6585 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4559 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.5041 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.1425 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.8811 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.8896 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.8593 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.1391 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.01 estimate D2E/DX2 ! ! A14 A(5,6,8) 115.8745 estimate D2E/DX2 ! ! A15 A(5,6,22) 107.6369 estimate D2E/DX2 ! ! A16 A(7,6,8) 111.199 estimate D2E/DX2 ! ! A17 A(7,6,22) 105.6571 estimate D2E/DX2 ! ! A18 A(8,6,22) 106.8915 estimate D2E/DX2 ! ! A19 A(6,8,9) 107.4584 estimate D2E/DX2 ! ! A20 A(6,8,10) 109.25 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.8502 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.9267 estimate D2E/DX2 ! ! A23 A(9,8,11) 110.2602 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.8956 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.5616 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.1182 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.5212 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.9352 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8093 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7402 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7407 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.5044 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9893 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7223 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5222 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2945 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.5517 estimate D2E/DX2 ! ! A38 A(19,20,21) 100.3317 estimate D2E/DX2 ! ! A39 A(6,22,23) 113.2744 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.0224 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 179.9349 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -67.1828 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.0767 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.8358 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 172.7181 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.7127 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.3748 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 53.5075 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -52.8715 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -179.1836 estimate D2E/DX2 ! ! D12 D(2,5,6,22) 61.2743 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -178.8269 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 54.861 estimate D2E/DX2 ! ! D15 D(15,5,6,22) -64.6811 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 69.0961 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -57.216 estimate D2E/DX2 ! ! D18 D(19,5,6,22) -176.7581 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -68.0342 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 171.44 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 51.2853 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.1151 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.4107 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.4346 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 173.6666 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 53.1408 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -67.0139 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 61.7759 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -60.5758 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -179.7391 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 47.2229 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -68.4422 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 168.9888 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -77.9762 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 166.3586 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 43.7896 estimate D2E/DX2 ! ! D37 D(22,6,8,9) 167.1705 estimate D2E/DX2 ! ! D38 D(22,6,8,10) 51.5053 estimate D2E/DX2 ! ! D39 D(22,6,8,11) -71.0637 estimate D2E/DX2 ! ! D40 D(5,6,22,23) -105.1668 estimate D2E/DX2 ! ! D41 D(7,6,22,23) 11.1977 estimate D2E/DX2 ! ! D42 D(8,6,22,23) 129.7255 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 59.8443 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -60.6578 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 179.7817 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -179.9849 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.5129 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -60.0475 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -62.3628 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 177.135 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 57.5746 estimate D2E/DX2 ! ! D52 D(5,19,20,21) -114.6138 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.551580 1.164566 -1.547837 2 6 0 -1.665574 1.297749 -0.468277 3 1 0 -1.243828 2.271570 -0.203219 4 1 0 -2.733180 1.307240 -0.220405 5 6 0 -0.970723 0.177613 0.311631 6 6 0 0.516316 0.018266 -0.121290 7 1 0 0.560645 -0.095296 -1.206471 8 6 0 1.300449 -1.087484 0.582189 9 1 0 0.680597 -1.990912 0.566743 10 1 0 1.442973 -0.815833 1.635636 11 6 0 2.658671 -1.364103 -0.073769 12 1 0 3.296708 -0.473415 -0.069566 13 1 0 2.536292 -1.687031 -1.114888 14 1 0 3.189394 -2.159133 0.462269 15 6 0 -1.134013 0.372856 1.823479 16 1 0 -0.571492 1.254928 2.145218 17 1 0 -0.773467 -0.496116 2.381200 18 1 0 -2.189711 0.525002 2.069241 19 8 0 -1.635366 -1.092130 0.094724 20 8 0 -1.568382 -1.443287 -1.321543 21 1 0 -2.513070 -1.404856 -1.555931 22 8 0 1.205854 1.286801 0.174376 23 8 0 1.452766 2.012354 -0.905778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093701 0.000000 3 H 1.768662 1.093825 0.000000 4 H 1.782866 1.096044 1.774372 0.000000 5 C 2.183825 1.531594 2.173548 2.159948 0.000000 6 C 2.761383 2.553061 2.860454 3.497213 1.556951 7 H 2.482998 2.727922 3.140811 3.713316 2.173523 8 C 4.212221 3.948431 4.286427 4.759099 2.613789 9 H 4.405803 4.170261 4.739726 4.811578 2.737598 10 H 4.798315 4.307754 4.486908 5.039105 2.926748 11 C 5.127695 5.093151 5.335201 6.019106 3.962060 12 H 5.326740 5.283960 5.307473 6.289120 4.333603 13 H 5.002974 5.194487 5.548961 6.126426 4.220309 14 H 6.128975 6.032136 6.302972 6.896279 4.773850 15 C 3.488114 2.527871 2.779331 2.758237 1.533124 16 H 3.821962 2.833585 2.645894 3.204965 2.163801 17 H 4.335972 3.483292 3.815828 3.723025 2.185392 18 H 3.728204 2.703859 3.018157 2.479866 2.166980 19 O 2.792437 2.455485 3.399493 2.657344 1.449499 20 O 2.617707 2.872418 3.893090 3.183498 2.377345 21 H 2.743439 3.034026 4.117877 3.031096 2.893239 22 O 3.253368 2.942486 2.667075 3.958820 2.446758 23 O 3.187017 3.228949 2.798643 4.299891 3.274394 6 7 8 9 10 6 C 0.000000 7 H 1.092007 0.000000 8 C 1.527230 2.175098 0.000000 9 H 2.130064 2.598468 1.095736 0.000000 10 H 2.154345 3.061903 1.097205 1.761976 0.000000 11 C 2.550076 2.700851 1.533482 2.171617 2.168084 12 H 2.824005 2.986899 2.187902 3.090586 2.541908 13 H 2.824107 2.538738 2.183308 2.522663 3.085403 14 H 3.496706 3.735564 2.175069 2.516600 2.496243 15 C 2.575159 3.503088 3.098387 3.234130 2.844138 16 H 2.801735 3.786642 3.381437 3.820312 2.933563 17 H 2.861920 3.848622 2.808431 2.764231 2.360231 18 H 3.518208 4.321981 4.122214 4.101950 3.896440 19 O 2.430921 2.740301 2.976013 2.528694 3.453537 20 O 2.814731 2.522514 3.461356 2.987210 4.266950 21 H 3.641518 3.359285 4.383516 3.879267 5.116964 22 O 1.473792 2.057480 2.410910 3.342641 2.571493 23 O 2.338535 2.308351 3.441837 4.334824 3.802305 11 12 13 14 15 11 C 0.000000 12 H 1.095643 0.000000 13 H 1.096899 1.773075 0.000000 14 H 1.095936 1.770878 1.771115 0.000000 15 C 4.582688 4.891941 5.133057 5.191889 0.000000 16 H 4.713510 4.780733 5.379752 5.350925 1.094530 17 H 4.308114 4.751115 4.959376 4.706611 1.093690 18 H 5.627434 5.972615 6.112845 6.222677 1.094553 19 O 4.305939 4.973445 4.384039 4.954987 2.320804 20 O 4.408082 5.116366 4.117094 5.131360 3.657624 21 H 5.380090 6.068804 5.076436 6.095913 4.059861 22 O 3.033075 2.744000 3.503704 3.986449 3.004965 23 O 3.680612 3.205998 3.860467 4.721094 4.102222 16 17 18 19 20 16 H 0.000000 17 H 1.778380 0.000000 18 H 1.776850 1.773626 0.000000 19 O 3.293180 2.515169 2.611730 0.000000 20 O 4.504729 3.903758 3.969588 1.460688 0.000000 21 H 4.954057 4.399208 4.119561 1.895475 0.974089 22 O 2.654090 3.459274 3.962412 3.706506 4.169837 23 O 3.738969 4.696037 4.932605 4.491702 4.608867 21 22 23 21 H 0.000000 22 O 4.906055 0.000000 23 O 5.275214 1.324434 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.551580 1.164566 -1.547837 2 6 0 -1.665574 1.297749 -0.468277 3 1 0 -1.243829 2.271570 -0.203219 4 1 0 -2.733180 1.307240 -0.220405 5 6 0 -0.970723 0.177613 0.311631 6 6 0 0.516316 0.018266 -0.121290 7 1 0 0.560645 -0.095296 -1.206471 8 6 0 1.300449 -1.087484 0.582189 9 1 0 0.680597 -1.990912 0.566743 10 1 0 1.442973 -0.815833 1.635636 11 6 0 2.658671 -1.364103 -0.073769 12 1 0 3.296708 -0.473414 -0.069566 13 1 0 2.536292 -1.687031 -1.114888 14 1 0 3.189394 -2.159132 0.462269 15 6 0 -1.134013 0.372856 1.823479 16 1 0 -0.571492 1.254928 2.145218 17 1 0 -0.773467 -0.496116 2.381200 18 1 0 -2.189711 0.525002 2.069241 19 8 0 -1.635366 -1.092130 0.094724 20 8 0 -1.568382 -1.443287 -1.321543 21 1 0 -2.513070 -1.404856 -1.555931 22 8 0 1.205854 1.286801 0.174376 23 8 0 1.452766 2.012354 -0.905778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4900830 1.0525083 0.8581007 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 609.0358737001 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 609.0198471026 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.27D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.180766795 A.U. after 19 cycles NFock= 19 Conv=0.69D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37083 -19.32470 -19.32375 -19.32116 -10.37008 Alpha occ. eigenvalues -- -10.35510 -10.29594 -10.29143 -10.28581 -10.28009 Alpha occ. eigenvalues -- -1.28996 -1.22930 -1.03622 -0.98803 -0.88268 Alpha occ. eigenvalues -- -0.87250 -0.80400 -0.78245 -0.70735 -0.67136 Alpha occ. eigenvalues -- -0.63569 -0.61917 -0.59183 -0.56947 -0.56024 Alpha occ. eigenvalues -- -0.54942 -0.54422 -0.52206 -0.50007 -0.49224 Alpha occ. eigenvalues -- -0.48325 -0.47150 -0.46649 -0.44945 -0.44256 Alpha occ. eigenvalues -- -0.43364 -0.42275 -0.40838 -0.37501 -0.36803 Alpha occ. eigenvalues -- -0.35424 Alpha virt. eigenvalues -- 0.02678 0.03329 0.03513 0.04388 0.05222 Alpha virt. eigenvalues -- 0.05246 0.05659 0.06089 0.06659 0.07164 Alpha virt. eigenvalues -- 0.07702 0.08126 0.08202 0.09141 0.10162 Alpha virt. eigenvalues -- 0.10934 0.11186 0.11801 0.12039 0.12355 Alpha virt. eigenvalues -- 0.12603 0.12763 0.13332 0.13707 0.14132 Alpha virt. eigenvalues -- 0.14384 0.14725 0.15074 0.15530 0.15905 Alpha virt. eigenvalues -- 0.16003 0.16984 0.17576 0.17998 0.18653 Alpha virt. eigenvalues -- 0.18875 0.19492 0.20117 0.20259 0.20687 Alpha virt. eigenvalues -- 0.21252 0.21543 0.22023 0.23027 0.23266 Alpha virt. eigenvalues -- 0.23450 0.24242 0.24332 0.24926 0.25256 Alpha virt. eigenvalues -- 0.25990 0.26305 0.26596 0.26850 0.27352 Alpha virt. eigenvalues -- 0.28096 0.28566 0.29018 0.29252 0.29850 Alpha virt. eigenvalues -- 0.30461 0.30722 0.31060 0.31597 0.32344 Alpha virt. eigenvalues -- 0.32921 0.33093 0.33195 0.33632 0.34180 Alpha virt. eigenvalues -- 0.35026 0.35521 0.36178 0.36499 0.36884 Alpha virt. eigenvalues -- 0.37130 0.38087 0.38137 0.38410 0.38642 Alpha virt. eigenvalues -- 0.38992 0.39242 0.39554 0.40072 0.40779 Alpha virt. eigenvalues -- 0.41077 0.41465 0.41878 0.42057 0.42706 Alpha virt. eigenvalues -- 0.43309 0.43778 0.43957 0.44229 0.44489 Alpha virt. eigenvalues -- 0.45068 0.45970 0.46156 0.46978 0.47147 Alpha virt. eigenvalues -- 0.47284 0.47992 0.48344 0.48736 0.49199 Alpha virt. eigenvalues -- 0.49558 0.49677 0.50015 0.50878 0.51186 Alpha virt. eigenvalues -- 0.51874 0.52367 0.52806 0.53316 0.54001 Alpha virt. eigenvalues -- 0.54519 0.55036 0.55477 0.55938 0.56567 Alpha virt. eigenvalues -- 0.56967 0.57589 0.58167 0.58528 0.58677 Alpha virt. eigenvalues -- 0.59404 0.59804 0.60645 0.61173 0.61484 Alpha virt. eigenvalues -- 0.61865 0.62565 0.63451 0.63907 0.64257 Alpha virt. eigenvalues -- 0.64979 0.66038 0.66755 0.67505 0.68295 Alpha virt. eigenvalues -- 0.69161 0.69757 0.70149 0.70822 0.71579 Alpha virt. eigenvalues -- 0.72305 0.72786 0.73338 0.73892 0.74430 Alpha virt. eigenvalues -- 0.75423 0.76140 0.76831 0.76863 0.77411 Alpha virt. eigenvalues -- 0.78470 0.78680 0.79446 0.79500 0.79900 Alpha virt. eigenvalues -- 0.80876 0.81359 0.82406 0.82481 0.83319 Alpha virt. eigenvalues -- 0.83542 0.83807 0.84533 0.84960 0.85295 Alpha virt. eigenvalues -- 0.86002 0.86273 0.87077 0.87574 0.88612 Alpha virt. eigenvalues -- 0.88741 0.89490 0.90406 0.90772 0.91321 Alpha virt. eigenvalues -- 0.92050 0.92436 0.93196 0.93543 0.94338 Alpha virt. eigenvalues -- 0.94788 0.95219 0.95278 0.96288 0.96631 Alpha virt. eigenvalues -- 0.97124 0.97511 0.97780 0.98482 0.99151 Alpha virt. eigenvalues -- 0.99480 1.00372 1.00422 1.00742 1.02156 Alpha virt. eigenvalues -- 1.02670 1.03319 1.03456 1.04384 1.04764 Alpha virt. eigenvalues -- 1.05569 1.05804 1.07545 1.07802 1.07852 Alpha virt. eigenvalues -- 1.09421 1.09686 1.10068 1.10979 1.11754 Alpha virt. eigenvalues -- 1.12106 1.12911 1.13375 1.13585 1.13912 Alpha virt. eigenvalues -- 1.14791 1.14974 1.15869 1.17080 1.17983 Alpha virt. eigenvalues -- 1.18372 1.19105 1.19418 1.20014 1.20860 Alpha virt. eigenvalues -- 1.21400 1.22555 1.22965 1.23469 1.24358 Alpha virt. eigenvalues -- 1.24830 1.25117 1.26310 1.26949 1.27299 Alpha virt. eigenvalues -- 1.28517 1.28579 1.29555 1.31283 1.31789 Alpha virt. eigenvalues -- 1.32894 1.33331 1.33705 1.34215 1.34774 Alpha virt. eigenvalues -- 1.35679 1.35842 1.36673 1.37061 1.37955 Alpha virt. eigenvalues -- 1.38496 1.39617 1.41051 1.41200 1.42016 Alpha virt. eigenvalues -- 1.42742 1.43684 1.44718 1.44924 1.45624 Alpha virt. eigenvalues -- 1.46151 1.46867 1.47211 1.47752 1.48365 Alpha virt. eigenvalues -- 1.49546 1.50790 1.51037 1.51711 1.53261 Alpha virt. eigenvalues -- 1.53501 1.53683 1.54725 1.55367 1.56148 Alpha virt. eigenvalues -- 1.56467 1.56794 1.57522 1.57702 1.58628 Alpha virt. eigenvalues -- 1.59142 1.60125 1.60324 1.60709 1.61419 Alpha virt. eigenvalues -- 1.61678 1.62321 1.63073 1.63538 1.64361 Alpha virt. eigenvalues -- 1.64903 1.65644 1.66683 1.67208 1.68038 Alpha virt. eigenvalues -- 1.68383 1.69099 1.69843 1.70825 1.72121 Alpha virt. eigenvalues -- 1.72263 1.72982 1.73376 1.74138 1.74508 Alpha virt. eigenvalues -- 1.75546 1.75860 1.76408 1.77066 1.77506 Alpha virt. eigenvalues -- 1.78586 1.79551 1.80732 1.81177 1.81814 Alpha virt. eigenvalues -- 1.82901 1.83540 1.84515 1.84711 1.85537 Alpha virt. eigenvalues -- 1.86196 1.87991 1.88358 1.89187 1.89905 Alpha virt. eigenvalues -- 1.91060 1.91356 1.92207 1.92922 1.93415 Alpha virt. eigenvalues -- 1.94983 1.96002 1.96139 1.96393 1.97293 Alpha virt. eigenvalues -- 1.97905 1.99390 2.00570 2.00628 2.02544 Alpha virt. eigenvalues -- 2.03296 2.04871 2.05616 2.06659 2.07059 Alpha virt. eigenvalues -- 2.08540 2.09293 2.10182 2.11066 2.11903 Alpha virt. eigenvalues -- 2.12624 2.13564 2.14398 2.14613 2.15413 Alpha virt. eigenvalues -- 2.16803 2.16847 2.17486 2.18369 2.19331 Alpha virt. eigenvalues -- 2.20232 2.20993 2.22387 2.22609 2.23037 Alpha virt. eigenvalues -- 2.24571 2.24933 2.26576 2.27246 2.28678 Alpha virt. eigenvalues -- 2.30447 2.31498 2.32232 2.32780 2.33074 Alpha virt. eigenvalues -- 2.34014 2.34757 2.35845 2.36322 2.37618 Alpha virt. eigenvalues -- 2.38556 2.40038 2.40606 2.41508 2.42614 Alpha virt. eigenvalues -- 2.44580 2.45858 2.46722 2.48175 2.49002 Alpha virt. eigenvalues -- 2.49898 2.51069 2.51842 2.53638 2.56249 Alpha virt. eigenvalues -- 2.56960 2.58561 2.60648 2.61611 2.63336 Alpha virt. eigenvalues -- 2.64603 2.65492 2.67410 2.67872 2.70323 Alpha virt. eigenvalues -- 2.72665 2.75444 2.76926 2.77333 2.78880 Alpha virt. eigenvalues -- 2.80845 2.81901 2.82873 2.85251 2.87987 Alpha virt. eigenvalues -- 2.88530 2.89174 2.92009 2.94410 2.96256 Alpha virt. eigenvalues -- 2.98152 3.00335 3.02647 3.02848 3.06560 Alpha virt. eigenvalues -- 3.08802 3.09532 3.12716 3.14986 3.16215 Alpha virt. eigenvalues -- 3.16831 3.19461 3.20747 3.22450 3.24989 Alpha virt. eigenvalues -- 3.25784 3.25917 3.27151 3.28235 3.30159 Alpha virt. eigenvalues -- 3.32084 3.34281 3.34966 3.37471 3.38134 Alpha virt. eigenvalues -- 3.39079 3.40270 3.41235 3.43105 3.43637 Alpha virt. eigenvalues -- 3.44685 3.46743 3.47788 3.48162 3.49575 Alpha virt. eigenvalues -- 3.50287 3.51388 3.52240 3.52824 3.53919 Alpha virt. eigenvalues -- 3.55391 3.56653 3.57264 3.58334 3.59894 Alpha virt. eigenvalues -- 3.61514 3.61980 3.62575 3.63277 3.64619 Alpha virt. eigenvalues -- 3.65835 3.66987 3.67619 3.68356 3.69053 Alpha virt. eigenvalues -- 3.70173 3.71319 3.71935 3.72383 3.74695 Alpha virt. eigenvalues -- 3.75551 3.76215 3.76824 3.78442 3.79186 Alpha virt. eigenvalues -- 3.81197 3.82147 3.83265 3.84281 3.85306 Alpha virt. eigenvalues -- 3.86697 3.87752 3.88983 3.89198 3.90040 Alpha virt. eigenvalues -- 3.92351 3.92665 3.93858 3.94342 3.96494 Alpha virt. eigenvalues -- 3.97540 3.98458 4.00059 4.00854 4.02668 Alpha virt. eigenvalues -- 4.03772 4.04363 4.05291 4.05707 4.07199 Alpha virt. eigenvalues -- 4.09410 4.09955 4.10139 4.10518 4.12821 Alpha virt. eigenvalues -- 4.14565 4.14945 4.16173 4.16849 4.17343 Alpha virt. eigenvalues -- 4.19039 4.21402 4.21500 4.21947 4.24515 Alpha virt. eigenvalues -- 4.26454 4.26912 4.29721 4.30305 4.30875 Alpha virt. eigenvalues -- 4.32376 4.34003 4.34804 4.36686 4.38037 Alpha virt. eigenvalues -- 4.39237 4.41010 4.42316 4.44297 4.45204 Alpha virt. eigenvalues -- 4.45814 4.46567 4.47216 4.50749 4.51076 Alpha virt. eigenvalues -- 4.51880 4.53132 4.54377 4.55483 4.56579 Alpha virt. eigenvalues -- 4.58827 4.59730 4.60559 4.61495 4.62664 Alpha virt. eigenvalues -- 4.63501 4.64561 4.64877 4.65198 4.68232 Alpha virt. eigenvalues -- 4.68801 4.70372 4.71431 4.72271 4.73913 Alpha virt. eigenvalues -- 4.76757 4.76894 4.78718 4.80469 4.80932 Alpha virt. eigenvalues -- 4.82674 4.84383 4.88587 4.90256 4.90741 Alpha virt. eigenvalues -- 4.91711 4.93175 4.94421 4.95862 4.97930 Alpha virt. eigenvalues -- 4.98404 4.99735 5.01352 5.02019 5.04034 Alpha virt. eigenvalues -- 5.06072 5.07448 5.07722 5.09624 5.09968 Alpha virt. eigenvalues -- 5.11465 5.13318 5.14219 5.15994 5.17491 Alpha virt. eigenvalues -- 5.19016 5.21238 5.22080 5.22390 5.23528 Alpha virt. eigenvalues -- 5.24388 5.25542 5.27526 5.28651 5.31311 Alpha virt. eigenvalues -- 5.31775 5.33536 5.34907 5.36224 5.38336 Alpha virt. eigenvalues -- 5.38809 5.41839 5.43143 5.43756 5.46112 Alpha virt. eigenvalues -- 5.47032 5.51179 5.52783 5.54757 5.56433 Alpha virt. eigenvalues -- 5.57623 5.59122 5.61631 5.64005 5.64982 Alpha virt. eigenvalues -- 5.66457 5.73295 5.75537 5.78458 5.81632 Alpha virt. eigenvalues -- 5.83910 5.84496 5.86461 5.89430 5.90696 Alpha virt. eigenvalues -- 5.93302 5.95412 5.96908 5.98180 6.00173 Alpha virt. eigenvalues -- 6.02143 6.05880 6.06433 6.06872 6.09539 Alpha virt. eigenvalues -- 6.11573 6.21746 6.22938 6.26468 6.29428 Alpha virt. eigenvalues -- 6.32083 6.34129 6.35606 6.40141 6.45587 Alpha virt. eigenvalues -- 6.46102 6.49688 6.51976 6.54343 6.58595 Alpha virt. eigenvalues -- 6.59810 6.59889 6.64633 6.65157 6.66871 Alpha virt. eigenvalues -- 6.68871 6.69250 6.70553 6.72809 6.74751 Alpha virt. eigenvalues -- 6.76175 6.77740 6.83334 6.84271 6.84770 Alpha virt. eigenvalues -- 6.89361 6.90791 6.94002 6.98034 6.98633 Alpha virt. eigenvalues -- 7.00257 7.03139 7.09379 7.11722 7.13959 Alpha virt. eigenvalues -- 7.16711 7.17678 7.20675 7.23252 7.25376 Alpha virt. eigenvalues -- 7.29644 7.36777 7.43362 7.48271 7.55306 Alpha virt. eigenvalues -- 7.58716 7.72583 7.84993 7.86398 7.91263 Alpha virt. eigenvalues -- 8.16786 8.31935 8.38222 13.42030 15.34365 Alpha virt. eigenvalues -- 15.64773 15.89764 17.26818 17.61177 17.95833 Alpha virt. eigenvalues -- 18.00369 18.33508 19.39089 Beta occ. eigenvalues -- -19.36204 -19.32462 -19.32116 -19.30675 -10.36982 Beta occ. eigenvalues -- -10.35540 -10.29580 -10.29143 -10.28582 -10.28010 Beta occ. eigenvalues -- -1.26137 -1.22911 -1.03513 -0.96122 -0.87462 Beta occ. eigenvalues -- -0.86731 -0.80385 -0.77668 -0.70622 -0.66871 Beta occ. eigenvalues -- -0.62944 -0.60652 -0.57279 -0.56796 -0.55270 Beta occ. eigenvalues -- -0.54727 -0.52847 -0.50023 -0.49142 -0.48337 Beta occ. eigenvalues -- -0.48018 -0.46910 -0.46546 -0.44862 -0.43955 Beta occ. eigenvalues -- -0.43235 -0.42007 -0.39798 -0.36538 -0.34843 Beta virt. eigenvalues -- -0.03356 0.02687 0.03332 0.03521 0.04407 Beta virt. eigenvalues -- 0.05233 0.05248 0.05681 0.06099 0.06704 Beta virt. eigenvalues -- 0.07174 0.07710 0.08134 0.08225 0.09166 Beta virt. eigenvalues -- 0.10184 0.10945 0.11203 0.11827 0.12082 Beta virt. eigenvalues -- 0.12423 0.12636 0.12918 0.13373 0.13796 Beta virt. eigenvalues -- 0.14167 0.14395 0.14861 0.15347 0.15547 Beta virt. eigenvalues -- 0.16007 0.16055 0.17001 0.17580 0.18015 Beta virt. eigenvalues -- 0.18691 0.18962 0.19560 0.20227 0.20390 Beta virt. eigenvalues -- 0.20747 0.21453 0.21925 0.22104 0.23080 Beta virt. eigenvalues -- 0.23448 0.23499 0.24323 0.24408 0.24990 Beta virt. eigenvalues -- 0.25331 0.26084 0.26343 0.26676 0.26923 Beta virt. eigenvalues -- 0.27381 0.28136 0.28669 0.29042 0.29285 Beta virt. eigenvalues -- 0.29947 0.30525 0.30861 0.31126 0.31660 Beta virt. eigenvalues -- 0.32411 0.32916 0.33139 0.33336 0.33654 Beta virt. eigenvalues -- 0.34194 0.35059 0.35562 0.36234 0.36534 Beta virt. eigenvalues -- 0.36930 0.37155 0.38149 0.38186 0.38427 Beta virt. eigenvalues -- 0.38682 0.39036 0.39253 0.39594 0.40105 Beta virt. eigenvalues -- 0.40819 0.41099 0.41479 0.41881 0.42095 Beta virt. eigenvalues -- 0.42719 0.43337 0.43801 0.43970 0.44262 Beta virt. eigenvalues -- 0.44514 0.45126 0.46049 0.46199 0.46987 Beta virt. eigenvalues -- 0.47184 0.47295 0.48008 0.48370 0.48748 Beta virt. eigenvalues -- 0.49220 0.49576 0.49704 0.50015 0.50882 Beta virt. eigenvalues -- 0.51186 0.51931 0.52392 0.52833 0.53353 Beta virt. eigenvalues -- 0.54011 0.54536 0.55093 0.55530 0.55963 Beta virt. eigenvalues -- 0.56614 0.56977 0.57602 0.58184 0.58557 Beta virt. eigenvalues -- 0.58710 0.59452 0.59831 0.60666 0.61200 Beta virt. eigenvalues -- 0.61501 0.61958 0.62655 0.63488 0.63937 Beta virt. eigenvalues -- 0.64266 0.65025 0.66090 0.66801 0.67562 Beta virt. eigenvalues -- 0.68347 0.69197 0.69830 0.70230 0.70894 Beta virt. eigenvalues -- 0.71696 0.72369 0.72828 0.73504 0.73930 Beta virt. eigenvalues -- 0.74551 0.75507 0.76177 0.76853 0.76867 Beta virt. eigenvalues -- 0.77451 0.78560 0.78739 0.79524 0.79554 Beta virt. eigenvalues -- 0.79968 0.80929 0.81391 0.82488 0.82576 Beta virt. eigenvalues -- 0.83375 0.83627 0.83859 0.84564 0.85018 Beta virt. eigenvalues -- 0.85387 0.86062 0.86426 0.87127 0.87775 Beta virt. eigenvalues -- 0.88697 0.88826 0.89603 0.90449 0.90857 Beta virt. eigenvalues -- 0.91378 0.92212 0.92464 0.93244 0.93597 Beta virt. eigenvalues -- 0.94369 0.94867 0.95234 0.95347 0.96310 Beta virt. eigenvalues -- 0.96678 0.97147 0.97564 0.97854 0.98517 Beta virt. eigenvalues -- 0.99188 0.99615 1.00403 1.00494 1.00807 Beta virt. eigenvalues -- 1.02343 1.02850 1.03381 1.03510 1.04398 Beta virt. eigenvalues -- 1.04816 1.05612 1.05874 1.07593 1.07823 Beta virt. eigenvalues -- 1.07912 1.09429 1.09732 1.10111 1.11005 Beta virt. eigenvalues -- 1.11815 1.12133 1.12967 1.13414 1.13689 Beta virt. eigenvalues -- 1.13952 1.14840 1.15021 1.15902 1.17088 Beta virt. eigenvalues -- 1.18010 1.18414 1.19180 1.19458 1.20106 Beta virt. eigenvalues -- 1.20894 1.21464 1.22600 1.23009 1.23523 Beta virt. eigenvalues -- 1.24436 1.24867 1.25161 1.26409 1.26997 Beta virt. eigenvalues -- 1.27332 1.28610 1.28640 1.29720 1.31321 Beta virt. eigenvalues -- 1.31862 1.32935 1.33371 1.33761 1.34243 Beta virt. eigenvalues -- 1.34906 1.35723 1.35941 1.36777 1.37126 Beta virt. eigenvalues -- 1.38001 1.38598 1.39663 1.41122 1.41271 Beta virt. eigenvalues -- 1.42183 1.42843 1.43790 1.44741 1.44992 Beta virt. eigenvalues -- 1.45702 1.46262 1.46908 1.47252 1.47971 Beta virt. eigenvalues -- 1.48467 1.49637 1.50857 1.51105 1.51789 Beta virt. eigenvalues -- 1.53327 1.53560 1.53736 1.54779 1.55411 Beta virt. eigenvalues -- 1.56208 1.56532 1.56802 1.57671 1.57798 Beta virt. eigenvalues -- 1.58663 1.59154 1.60156 1.60388 1.60778 Beta virt. eigenvalues -- 1.61439 1.61855 1.62448 1.63093 1.63588 Beta virt. eigenvalues -- 1.64425 1.64935 1.65714 1.66772 1.67255 Beta virt. eigenvalues -- 1.68108 1.68421 1.69128 1.69879 1.70877 Beta virt. eigenvalues -- 1.72183 1.72323 1.73202 1.73424 1.74208 Beta virt. eigenvalues -- 1.74553 1.75564 1.75938 1.76520 1.77144 Beta virt. eigenvalues -- 1.77599 1.78650 1.79605 1.80797 1.81248 Beta virt. eigenvalues -- 1.81857 1.82954 1.83677 1.84616 1.84807 Beta virt. eigenvalues -- 1.85595 1.86323 1.88058 1.88401 1.89302 Beta virt. eigenvalues -- 1.89981 1.91135 1.91502 1.92277 1.92972 Beta virt. eigenvalues -- 1.93541 1.95061 1.96069 1.96252 1.96459 Beta virt. eigenvalues -- 1.97436 1.97977 1.99471 2.00639 2.00698 Beta virt. eigenvalues -- 2.02665 2.03418 2.04913 2.05716 2.06747 Beta virt. eigenvalues -- 2.07224 2.08635 2.09406 2.10258 2.11373 Beta virt. eigenvalues -- 2.12025 2.12851 2.13828 2.14765 2.14825 Beta virt. eigenvalues -- 2.15566 2.17026 2.17186 2.17896 2.18605 Beta virt. eigenvalues -- 2.19583 2.20556 2.21303 2.22741 2.23097 Beta virt. eigenvalues -- 2.23440 2.24982 2.25194 2.26741 2.27580 Beta virt. eigenvalues -- 2.28812 2.30903 2.31790 2.32525 2.32926 Beta virt. eigenvalues -- 2.33604 2.34295 2.34896 2.36016 2.36438 Beta virt. eigenvalues -- 2.38099 2.38867 2.40412 2.40987 2.41742 Beta virt. eigenvalues -- 2.42913 2.44679 2.46097 2.46856 2.48583 Beta virt. eigenvalues -- 2.49189 2.50122 2.51211 2.51995 2.53769 Beta virt. eigenvalues -- 2.56382 2.57307 2.58800 2.60892 2.61822 Beta virt. eigenvalues -- 2.63803 2.64743 2.65706 2.67725 2.68072 Beta virt. eigenvalues -- 2.70697 2.72870 2.75624 2.77200 2.77522 Beta virt. eigenvalues -- 2.79141 2.81026 2.81989 2.83080 2.85436 Beta virt. eigenvalues -- 2.88118 2.88712 2.89342 2.92187 2.94655 Beta virt. eigenvalues -- 2.96487 2.98413 3.00495 3.02779 3.03125 Beta virt. eigenvalues -- 3.06920 3.09021 3.09740 3.12821 3.15206 Beta virt. eigenvalues -- 3.16287 3.17113 3.19550 3.20880 3.23131 Beta virt. eigenvalues -- 3.25032 3.25854 3.26080 3.27558 3.28410 Beta virt. eigenvalues -- 3.30444 3.32251 3.34451 3.35105 3.37515 Beta virt. eigenvalues -- 3.38267 3.39217 3.40514 3.41816 3.43173 Beta virt. eigenvalues -- 3.43832 3.44736 3.46826 3.47915 3.48239 Beta virt. eigenvalues -- 3.49606 3.50443 3.51464 3.52281 3.52898 Beta virt. eigenvalues -- 3.53973 3.55483 3.56722 3.57309 3.58367 Beta virt. eigenvalues -- 3.59922 3.61543 3.62087 3.62599 3.63338 Beta virt. eigenvalues -- 3.64648 3.65882 3.67052 3.67684 3.68506 Beta virt. eigenvalues -- 3.69094 3.70208 3.71367 3.71993 3.72451 Beta virt. eigenvalues -- 3.74741 3.75580 3.76255 3.76851 3.78552 Beta virt. eigenvalues -- 3.79212 3.81235 3.82219 3.83351 3.84328 Beta virt. eigenvalues -- 3.85344 3.86714 3.87776 3.89029 3.89253 Beta virt. eigenvalues -- 3.90076 3.92405 3.92703 3.93934 3.94384 Beta virt. eigenvalues -- 3.96519 3.97652 3.98499 4.00151 4.00907 Beta virt. eigenvalues -- 4.02741 4.03804 4.04403 4.05413 4.05783 Beta virt. eigenvalues -- 4.07317 4.09479 4.10118 4.10262 4.10583 Beta virt. eigenvalues -- 4.12886 4.14624 4.15050 4.16259 4.16968 Beta virt. eigenvalues -- 4.17373 4.19129 4.21471 4.21548 4.22060 Beta virt. eigenvalues -- 4.24615 4.26522 4.26953 4.29786 4.30347 Beta virt. eigenvalues -- 4.31075 4.32457 4.34094 4.34928 4.36801 Beta virt. eigenvalues -- 4.38233 4.39362 4.41072 4.42375 4.44395 Beta virt. eigenvalues -- 4.45405 4.45901 4.47111 4.47314 4.50846 Beta virt. eigenvalues -- 4.51277 4.51987 4.53379 4.54872 4.55937 Beta virt. eigenvalues -- 4.56682 4.59004 4.59831 4.61354 4.61827 Beta virt. eigenvalues -- 4.63062 4.63569 4.64666 4.65205 4.65739 Beta virt. eigenvalues -- 4.68353 4.68878 4.70613 4.71743 4.72378 Beta virt. eigenvalues -- 4.74235 4.76955 4.77388 4.78817 4.80514 Beta virt. eigenvalues -- 4.81384 4.82777 4.84441 4.88669 4.90431 Beta virt. eigenvalues -- 4.91019 4.91941 4.93361 4.94594 4.96007 Beta virt. eigenvalues -- 4.98018 4.98459 4.99888 5.01408 5.02175 Beta virt. eigenvalues -- 5.04235 5.06089 5.07488 5.07792 5.09663 Beta virt. eigenvalues -- 5.10009 5.11512 5.13343 5.14244 5.16107 Beta virt. eigenvalues -- 5.17532 5.19035 5.21274 5.22118 5.22479 Beta virt. eigenvalues -- 5.23564 5.24416 5.25585 5.27580 5.28706 Beta virt. eigenvalues -- 5.31375 5.31835 5.33626 5.35013 5.36252 Beta virt. eigenvalues -- 5.38374 5.38845 5.41859 5.43194 5.43804 Beta virt. eigenvalues -- 5.46246 5.47088 5.51204 5.52805 5.54808 Beta virt. eigenvalues -- 5.56478 5.57665 5.59202 5.61670 5.64156 Beta virt. eigenvalues -- 5.65047 5.66535 5.73735 5.75647 5.78561 Beta virt. eigenvalues -- 5.82013 5.84001 5.84703 5.86659 5.89507 Beta virt. eigenvalues -- 5.90835 5.93356 5.95485 5.97065 5.98970 Beta virt. eigenvalues -- 6.00501 6.02320 6.06374 6.06793 6.07184 Beta virt. eigenvalues -- 6.11055 6.11735 6.21824 6.24383 6.29780 Beta virt. eigenvalues -- 6.32985 6.33785 6.34413 6.36742 6.40393 Beta virt. eigenvalues -- 6.45688 6.48860 6.49926 6.52105 6.54878 Beta virt. eigenvalues -- 6.59630 6.60128 6.60686 6.65080 6.65769 Beta virt. eigenvalues -- 6.68202 6.69856 6.70193 6.71688 6.73525 Beta virt. eigenvalues -- 6.75058 6.77745 6.77954 6.84194 6.88391 Beta virt. eigenvalues -- 6.88823 6.89841 6.91164 6.95119 6.98226 Beta virt. eigenvalues -- 6.99237 7.00716 7.05957 7.10546 7.13247 Beta virt. eigenvalues -- 7.14478 7.17671 7.19735 7.23298 7.24540 Beta virt. eigenvalues -- 7.27600 7.30163 7.37261 7.44891 7.49821 Beta virt. eigenvalues -- 7.56655 7.58757 7.72616 7.85272 7.87589 Beta virt. eigenvalues -- 7.91981 8.16800 8.32932 8.38239 13.44863 Beta virt. eigenvalues -- 15.34371 15.65698 15.90127 17.26845 17.61209 Beta virt. eigenvalues -- 17.95843 18.00370 18.33532 19.39092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406826 0.428725 -0.010119 -0.018158 -0.084196 -0.066748 2 C 0.428725 7.121900 0.436742 0.430972 -0.564813 0.078274 3 H -0.010119 0.436742 0.388977 0.008759 -0.025406 -0.011469 4 H -0.018158 0.430972 0.008759 0.414363 -0.036172 0.000725 5 C -0.084196 -0.564813 -0.025406 -0.036172 7.470454 -0.718648 6 C -0.066748 0.078274 -0.011469 0.000725 -0.718648 7.021936 7 H -0.013828 -0.075259 0.000644 -0.005700 -0.196441 0.297788 8 C 0.014089 -0.011191 0.002852 -0.004970 -0.013716 -0.458972 9 H 0.002147 0.002982 0.000833 -0.000241 0.029957 -0.162461 10 H -0.000047 0.012535 0.003014 -0.000594 0.015445 -0.048272 11 C 0.000527 -0.003437 0.000195 -0.000062 -0.056063 -0.031929 12 H -0.000065 -0.002014 0.000013 -0.000079 0.020227 -0.036117 13 H 0.000050 -0.001023 -0.000213 0.000172 0.003390 -0.002081 14 H 0.000246 0.002276 0.000049 -0.000010 -0.019785 0.002483 15 C 0.027070 -0.214557 -0.031047 -0.030363 -0.908605 -0.316146 16 H -0.005198 -0.044007 -0.002339 0.004883 -0.053773 -0.007900 17 H 0.002829 0.008719 0.000583 -0.003918 -0.037758 -0.096793 18 H 0.004122 -0.042151 -0.005203 -0.014839 -0.183587 0.014293 19 O -0.006254 0.038989 -0.004489 0.004485 -0.673773 0.261409 20 O 0.025059 -0.067487 -0.007432 -0.004343 0.008812 -0.141253 21 H 0.001146 0.006226 -0.000259 0.003265 -0.016127 0.028151 22 O -0.000452 -0.024416 -0.002207 0.002097 -0.045022 -0.186598 23 O 0.030512 -0.010356 -0.007834 -0.002129 0.009829 -0.138240 7 8 9 10 11 12 1 H -0.013828 0.014089 0.002147 -0.000047 0.000527 -0.000065 2 C -0.075259 -0.011191 0.002982 0.012535 -0.003437 -0.002014 3 H 0.000644 0.002852 0.000833 0.003014 0.000195 0.000013 4 H -0.005700 -0.004970 -0.000241 -0.000594 -0.000062 -0.000079 5 C -0.196441 -0.013716 0.029957 0.015445 -0.056063 0.020227 6 C 0.297788 -0.458972 -0.162461 -0.048272 -0.031929 -0.036117 7 H 0.695036 -0.142199 -0.015287 -0.006347 -0.013292 -0.007124 8 C -0.142199 6.412729 0.437212 0.413508 -0.068642 0.009903 9 H -0.015287 0.437212 0.438661 -0.021412 -0.034952 0.006342 10 H -0.006347 0.413508 -0.021412 0.573067 -0.084662 -0.011031 11 C -0.013292 -0.068642 -0.034952 -0.084662 6.180581 0.391025 12 H -0.007124 0.009903 0.006342 -0.011031 0.391025 0.376153 13 H -0.011812 -0.001635 -0.009091 -0.005300 0.395673 0.013575 14 H 0.001050 -0.036545 -0.013700 -0.004613 0.430043 -0.032173 15 C 0.039758 0.025162 0.015481 -0.073238 0.001166 0.000552 16 H 0.011111 -0.010448 -0.004029 -0.004816 0.000719 -0.000334 17 H 0.000418 0.019169 0.005324 -0.014942 -0.001914 0.000349 18 H 0.000286 0.009318 0.000316 -0.000889 0.000210 0.000123 19 O 0.009717 0.023434 -0.013400 0.014450 0.009207 -0.001301 20 O -0.022190 0.025809 0.006876 -0.000957 -0.005156 0.000544 21 H -0.000371 -0.002340 -0.000009 -0.000221 0.000088 0.000108 22 O -0.066782 0.065053 0.012347 0.020516 -0.003558 0.001635 23 O -0.007811 -0.005277 0.002206 -0.002801 0.011780 0.009803 13 14 15 16 17 18 1 H 0.000050 0.000246 0.027070 -0.005198 0.002829 0.004122 2 C -0.001023 0.002276 -0.214557 -0.044007 0.008719 -0.042151 3 H -0.000213 0.000049 -0.031047 -0.002339 0.000583 -0.005203 4 H 0.000172 -0.000010 -0.030363 0.004883 -0.003918 -0.014839 5 C 0.003390 -0.019785 -0.908605 -0.053773 -0.037758 -0.183587 6 C -0.002081 0.002483 -0.316146 -0.007900 -0.096793 0.014293 7 H -0.011812 0.001050 0.039758 0.011111 0.000418 0.000286 8 C -0.001635 -0.036545 0.025162 -0.010448 0.019169 0.009318 9 H -0.009091 -0.013700 0.015481 -0.004029 0.005324 0.000316 10 H -0.005300 -0.004613 -0.073238 -0.004816 -0.014942 -0.000889 11 C 0.395673 0.430043 0.001166 0.000719 -0.001914 0.000210 12 H 0.013575 -0.032173 0.000552 -0.000334 0.000349 0.000123 13 H 0.362938 -0.005091 -0.000094 0.000043 0.000070 -0.000001 14 H -0.005091 0.404875 0.002030 0.000132 -0.000377 -0.000006 15 C -0.000094 0.002030 7.280055 0.418577 0.399452 0.547061 16 H 0.000043 0.000132 0.418577 0.403185 -0.020944 -0.003931 17 H 0.000070 -0.000377 0.399452 -0.020944 0.449771 -0.011432 18 H -0.000001 -0.000006 0.547061 -0.003931 -0.011432 0.446917 19 O -0.000931 0.001825 0.046704 0.001334 0.025966 0.017498 20 O 0.005217 -0.000886 0.030794 0.002993 -0.003399 0.000955 21 H -0.000584 0.000024 -0.006478 -0.000069 -0.001320 -0.000305 22 O 0.004567 -0.002929 0.084681 0.018861 0.003992 0.006062 23 O -0.000290 -0.002450 0.005218 0.000629 0.000783 0.000096 19 20 21 22 23 1 H -0.006254 0.025059 0.001146 -0.000452 0.030512 2 C 0.038989 -0.067487 0.006226 -0.024416 -0.010356 3 H -0.004489 -0.007432 -0.000259 -0.002207 -0.007834 4 H 0.004485 -0.004343 0.003265 0.002097 -0.002129 5 C -0.673773 0.008812 -0.016127 -0.045022 0.009829 6 C 0.261409 -0.141253 0.028151 -0.186598 -0.138240 7 H 0.009717 -0.022190 -0.000371 -0.066782 -0.007811 8 C 0.023434 0.025809 -0.002340 0.065053 -0.005277 9 H -0.013400 0.006876 -0.000009 0.012347 0.002206 10 H 0.014450 -0.000957 -0.000221 0.020516 -0.002801 11 C 0.009207 -0.005156 0.000088 -0.003558 0.011780 12 H -0.001301 0.000544 0.000108 0.001635 0.009803 13 H -0.000931 0.005217 -0.000584 0.004567 -0.000290 14 H 0.001825 -0.000886 0.000024 -0.002929 -0.002450 15 C 0.046704 0.030794 -0.006478 0.084681 0.005218 16 H 0.001334 0.002993 -0.000069 0.018861 0.000629 17 H 0.025966 -0.003399 -0.001320 0.003992 0.000783 18 H 0.017498 0.000955 -0.000305 0.006062 0.000096 19 O 8.987699 -0.141034 0.025877 0.009111 -0.001759 20 O -0.141034 8.472330 0.158154 0.012051 0.003191 21 H 0.025877 0.158154 0.651121 -0.002008 -0.000081 22 O 0.009111 0.012051 -0.002008 8.618507 -0.217684 23 O -0.001759 0.003191 -0.000081 -0.217684 8.721802 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002364 -0.006548 -0.002932 0.001846 0.004360 -0.002376 2 C -0.006548 0.025644 0.001974 0.001549 -0.019883 0.002894 3 H -0.002932 0.001974 -0.001578 -0.000905 0.000038 0.005858 4 H 0.001846 0.001549 -0.000905 -0.003406 0.001259 0.000489 5 C 0.004360 -0.019883 0.000038 0.001259 0.092032 -0.053088 6 C -0.002376 0.002894 0.005858 0.000489 -0.053088 0.090070 7 H 0.000855 -0.000007 -0.000692 0.000651 -0.011657 0.007601 8 C 0.001115 -0.003357 -0.000837 -0.000286 -0.019317 -0.076339 9 H -0.000022 0.000606 0.000067 -0.000014 -0.000720 0.016094 10 H 0.000114 0.000034 0.000014 0.000082 -0.005263 0.012552 11 C -0.000253 0.000410 0.000259 -0.000074 0.001074 -0.024369 12 H 0.000033 0.000065 -0.000016 0.000014 0.000535 0.005383 13 H -0.000005 -0.000068 0.000009 -0.000018 0.002028 -0.001139 14 H -0.000027 -0.000169 -0.000010 -0.000017 -0.000693 -0.014205 15 C 0.001925 -0.004830 -0.005740 0.000654 0.008622 0.014257 16 H 0.000274 -0.000121 -0.001434 0.000260 0.003073 0.001163 17 H -0.000253 0.001792 0.000467 -0.000255 0.006318 -0.001077 18 H 0.000183 -0.000957 -0.000466 -0.000236 -0.003869 0.003013 19 O -0.001572 0.005354 0.000735 -0.000724 0.005991 -0.003124 20 O 0.000399 -0.000180 0.000015 -0.000281 -0.000745 0.000057 21 H 0.000079 -0.000412 -0.000084 0.000139 0.000112 0.000054 22 O -0.003112 0.006129 0.001989 -0.001652 -0.015788 0.009888 23 O 0.003785 -0.002457 -0.004466 0.000671 0.014689 -0.007170 7 8 9 10 11 12 1 H 0.000855 0.001115 -0.000022 0.000114 -0.000253 0.000033 2 C -0.000007 -0.003357 0.000606 0.000034 0.000410 0.000065 3 H -0.000692 -0.000837 0.000067 0.000014 0.000259 -0.000016 4 H 0.000651 -0.000286 -0.000014 0.000082 -0.000074 0.000014 5 C -0.011657 -0.019317 -0.000720 -0.005263 0.001074 0.000535 6 C 0.007601 -0.076339 0.016094 0.012552 -0.024369 0.005383 7 H 0.027708 -0.016403 0.003098 0.002602 -0.003669 0.001918 8 C -0.016403 0.108141 -0.014555 -0.009566 0.017072 -0.002978 9 H 0.003098 -0.014555 0.003671 0.003132 -0.004685 0.001022 10 H 0.002602 -0.009566 0.003132 -0.012177 0.002198 0.000018 11 C -0.003669 0.017072 -0.004685 0.002198 0.009019 -0.002049 12 H 0.001918 -0.002978 0.001022 0.000018 -0.002049 0.000969 13 H -0.001514 -0.001103 -0.000274 0.000435 -0.000189 0.000326 14 H -0.002661 0.008910 -0.003834 -0.000502 0.003906 -0.003403 15 C 0.000153 0.008258 -0.001943 0.006415 -0.001272 -0.000168 16 H -0.000082 0.001952 -0.000309 0.001364 -0.000236 0.000002 17 H 0.000258 -0.001157 0.000234 0.002252 -0.000101 -0.000027 18 H 0.000209 0.000486 0.000048 -0.000071 -0.000029 -0.000013 19 O 0.001216 -0.006112 0.000952 0.000854 -0.000004 0.000141 20 O -0.000382 0.001460 -0.000318 0.000158 -0.000039 -0.000019 21 H 0.000088 0.000029 -0.000014 -0.000034 -0.000015 -0.000003 22 O -0.008950 0.017901 -0.002232 -0.007818 0.005572 -0.005557 23 O 0.003834 -0.009457 0.000388 0.000431 0.001712 0.001567 13 14 15 16 17 18 1 H -0.000005 -0.000027 0.001925 0.000274 -0.000253 0.000183 2 C -0.000068 -0.000169 -0.004830 -0.000121 0.001792 -0.000957 3 H 0.000009 -0.000010 -0.005740 -0.001434 0.000467 -0.000466 4 H -0.000018 -0.000017 0.000654 0.000260 -0.000255 -0.000236 5 C 0.002028 -0.000693 0.008622 0.003073 0.006318 -0.003869 6 C -0.001139 -0.014205 0.014257 0.001163 -0.001077 0.003013 7 H -0.001514 -0.002661 0.000153 -0.000082 0.000258 0.000209 8 C -0.001103 0.008910 0.008258 0.001952 -0.001157 0.000486 9 H -0.000274 -0.003834 -0.001943 -0.000309 0.000234 0.000048 10 H 0.000435 -0.000502 0.006415 0.001364 0.002252 -0.000071 11 C -0.000189 0.003906 -0.001272 -0.000236 -0.000101 -0.000029 12 H 0.000326 -0.003403 -0.000168 0.000002 -0.000027 -0.000013 13 H 0.002795 -0.002335 -0.000285 -0.000054 0.000013 -0.000002 14 H -0.002335 0.012541 0.000547 0.000037 -0.000055 0.000034 15 C -0.000285 0.000547 -0.002755 0.000252 -0.012612 0.001900 16 H -0.000054 0.000037 0.000252 0.000790 -0.003222 -0.000582 17 H 0.000013 -0.000055 -0.012612 -0.003222 0.006274 -0.000610 18 H -0.000002 0.000034 0.001900 -0.000582 -0.000610 0.001793 19 O -0.000077 -0.000377 -0.006714 -0.000994 0.001374 -0.000548 20 O 0.000099 0.000064 0.000117 0.000006 -0.000096 0.000051 21 H 0.000008 0.000006 0.000211 0.000029 -0.000012 0.000013 22 O 0.001144 0.004258 -0.009876 -0.004157 0.001546 -0.000445 23 O 0.000015 -0.001283 0.001241 0.000588 -0.000461 0.000038 19 20 21 22 23 1 H -0.001572 0.000399 0.000079 -0.003112 0.003785 2 C 0.005354 -0.000180 -0.000412 0.006129 -0.002457 3 H 0.000735 0.000015 -0.000084 0.001989 -0.004466 4 H -0.000724 -0.000281 0.000139 -0.001652 0.000671 5 C 0.005991 -0.000745 0.000112 -0.015788 0.014689 6 C -0.003124 0.000057 0.000054 0.009888 -0.007170 7 H 0.001216 -0.000382 0.000088 -0.008950 0.003834 8 C -0.006112 0.001460 0.000029 0.017901 -0.009457 9 H 0.000952 -0.000318 -0.000014 -0.002232 0.000388 10 H 0.000854 0.000158 -0.000034 -0.007818 0.000431 11 C -0.000004 -0.000039 -0.000015 0.005572 0.001712 12 H 0.000141 -0.000019 -0.000003 -0.005557 0.001567 13 H -0.000077 0.000099 0.000008 0.001144 0.000015 14 H -0.000377 0.000064 0.000006 0.004258 -0.001283 15 C -0.006714 0.000117 0.000211 -0.009876 0.001241 16 H -0.000994 0.000006 0.000029 -0.004157 0.000588 17 H 0.001374 -0.000096 -0.000012 0.001546 -0.000461 18 H -0.000548 0.000051 0.000013 -0.000445 0.000038 19 O 0.006541 -0.000821 -0.000195 0.001347 -0.000959 20 O -0.000821 0.000426 0.000063 0.000011 -0.000084 21 H -0.000195 0.000063 -0.000044 -0.000038 0.000038 22 O 0.001347 0.000011 -0.000038 0.456791 -0.161290 23 O -0.000959 -0.000084 0.000038 -0.161290 0.869719 Mulliken charges and spin densities: 1 2 1 H 0.261716 0.000233 2 C -1.507627 0.007461 3 H 0.265356 -0.007735 4 H 0.251857 -0.000253 5 C 2.075771 0.009108 6 C 0.718568 -0.013513 7 H 0.528638 0.004173 8 C -0.702301 0.003856 9 H 0.313900 0.000393 10 H 0.227609 -0.002774 11 C -1.117548 0.004239 12 H 0.259886 -0.002240 13 H 0.252452 -0.000191 14 H 0.273530 0.000736 15 C -1.343233 -0.001643 16 H 0.295322 -0.001401 17 H 0.275375 0.000592 18 H 0.215087 -0.000060 19 O -0.634765 0.002283 20 O -0.358648 -0.000039 21 H 0.156012 0.000019 22 O -0.307823 0.285662 23 O -0.399135 0.711093 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.728698 -0.000294 5 C 2.075771 0.009108 6 C 1.247206 -0.009340 8 C -0.160793 0.001475 11 C -0.331679 0.002544 15 C -0.557449 -0.002511 19 O -0.634765 0.002283 20 O -0.202636 -0.000020 22 O -0.307823 0.285662 23 O -0.399135 0.711093 Electronic spatial extent (au): = 1578.1650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0046 Y= -1.0365 Z= 0.5625 Tot= 2.3257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3511 YY= -66.8586 ZZ= -59.4690 XY= -5.1623 XZ= 3.8999 YZ= 1.9915 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8751 YY= -5.6324 ZZ= 1.7573 XY= -5.1623 XZ= 3.8999 YZ= 1.9915 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.6719 YYY= -3.7200 ZZZ= -7.5463 XYY= -7.6568 XXY= -10.0523 XXZ= -11.9799 XZZ= -8.8604 YZZ= -2.7698 YYZ= 1.3266 XYZ= -3.7462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7433 YYYY= -634.8648 ZZZZ= -369.8751 XXXY= 45.4794 XXXZ= 44.4921 YYYX= 10.7782 YYYZ= 6.5431 ZZZX= 17.5613 ZZZY= 7.4950 XXYY= -273.6540 XXZZ= -210.9055 YYZZ= -165.5874 XXYZ= 20.7785 YYXZ= 14.4186 ZZXY= 15.5470 N-N= 6.090198471026D+02 E-N=-2.475723516902D+03 KE= 5.337099822142D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00029 1.30414 0.46535 0.43501 2 C(13) 0.00005 0.05094 0.01818 0.01699 3 H(1) -0.00004 -0.17556 -0.06264 -0.05856 4 H(1) 0.00024 1.07949 0.38519 0.36008 5 C(13) 0.01171 13.16113 4.69622 4.39008 6 C(13) -0.00978 -10.99495 -3.92327 -3.66752 7 H(1) 0.00020 0.91484 0.32644 0.30516 8 C(13) 0.00566 6.36417 2.27089 2.12286 9 H(1) 0.00038 1.69646 0.60534 0.56588 10 H(1) -0.00010 -0.45137 -0.16106 -0.15056 11 C(13) -0.00054 -0.60338 -0.21530 -0.20126 12 H(1) -0.00003 -0.11307 -0.04035 -0.03772 13 H(1) 0.00012 0.52462 0.18720 0.17500 14 H(1) 0.00010 0.43843 0.15644 0.14624 15 C(13) -0.00018 -0.20708 -0.07389 -0.06908 16 H(1) 0.00005 0.21247 0.07581 0.07087 17 H(1) 0.00008 0.35856 0.12794 0.11960 18 H(1) -0.00002 -0.10007 -0.03571 -0.03338 19 O(17) 0.00003 -0.01587 -0.00566 -0.00529 20 O(17) -0.00014 0.08236 0.02939 0.02747 21 H(1) 0.00001 0.04604 0.01643 0.01536 22 O(17) 0.04179 -25.33354 -9.03964 -8.45036 23 O(17) 0.03815 -23.12495 -8.25156 -7.71365 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006211 -0.003606 -0.002605 2 Atom 0.008969 -0.005001 -0.003969 3 Atom 0.012277 -0.006231 -0.006046 4 Atom 0.003859 -0.001878 -0.001981 5 Atom 0.019254 -0.008811 -0.010443 6 Atom 0.000251 0.010160 -0.010411 7 Atom -0.005541 0.011854 -0.006313 8 Atom -0.008499 0.014587 -0.006088 9 Atom -0.001869 0.004303 -0.002434 10 Atom -0.004632 0.003405 0.001227 11 Atom -0.002057 0.005206 -0.003149 12 Atom 0.001680 0.003096 -0.004776 13 Atom -0.002048 0.004300 -0.002252 14 Atom -0.000741 0.002288 -0.001547 15 Atom 0.001563 -0.001308 -0.000255 16 Atom 0.000279 -0.004227 0.003947 17 Atom -0.000430 -0.000438 0.000868 18 Atom 0.001434 -0.001316 -0.000118 19 Atom 0.013888 -0.005050 -0.008838 20 Atom 0.000786 0.000538 -0.001324 21 Atom 0.000700 0.000091 -0.000791 22 Atom 1.086336 -0.261400 -0.824936 23 Atom 2.073504 -0.589808 -1.483696 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002804 0.003676 0.000481 2 Atom 0.001645 -0.000257 -0.000134 3 Atom -0.003712 -0.002657 -0.000618 4 Atom 0.000601 -0.000275 -0.000149 5 Atom 0.003495 -0.008342 -0.001145 6 Atom 0.007636 0.001122 -0.001109 7 Atom 0.009852 0.003975 0.007974 8 Atom -0.003679 0.001537 -0.009199 9 Atom 0.001533 -0.000158 -0.001486 10 Atom -0.000443 0.000542 -0.006532 11 Atom -0.003829 0.000616 -0.000661 12 Atom -0.007772 0.000671 -0.001533 13 Atom -0.002317 -0.000666 0.001324 14 Atom -0.001910 0.000347 -0.000885 15 Atom 0.002999 -0.004045 -0.001971 16 Atom 0.000901 -0.006358 -0.001039 17 Atom 0.001659 -0.002113 -0.002269 18 Atom 0.000929 -0.002182 -0.000620 19 Atom 0.011259 -0.000133 -0.000228 20 Atom 0.002498 0.000160 0.000204 21 Atom 0.001495 0.000635 0.000445 22 Atom -0.965363 -0.201737 0.133385 23 Atom -1.829990 -0.365794 0.205734 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.465 -0.880 -0.822 -0.3699 0.7920 0.4856 1 H(1) Bbb -0.0036 -1.914 -0.683 -0.638 -0.1431 -0.5651 0.8125 Bcc 0.0082 4.379 1.563 1.461 0.9180 0.2310 0.3224 Baa -0.0052 -0.698 -0.249 -0.233 -0.1134 0.9900 0.0842 2 C(13) Bbb -0.0040 -0.532 -0.190 -0.177 0.0301 -0.0813 0.9962 Bcc 0.0092 1.230 0.439 0.410 0.9931 0.1155 -0.0206 Baa -0.0078 -4.160 -1.484 -1.388 0.2215 0.7642 0.6058 3 H(1) Bbb -0.0055 -2.944 -1.051 -0.982 -0.0119 -0.6190 0.7853 Bcc 0.0133 7.104 2.535 2.370 0.9751 -0.1811 -0.1280 Baa -0.0021 -1.115 -0.398 -0.372 -0.0267 0.6224 0.7822 4 H(1) Bbb -0.0018 -0.984 -0.351 -0.328 -0.1116 0.7758 -0.6211 Bcc 0.0039 2.100 0.749 0.700 0.9934 0.1039 -0.0488 Baa -0.0126 -1.696 -0.605 -0.566 0.2459 0.0648 0.9671 5 C(13) Bbb -0.0092 -1.239 -0.442 -0.413 -0.1312 0.9908 -0.0330 Bcc 0.0219 2.936 1.047 0.979 0.9604 0.1188 -0.2521 Baa -0.0108 -1.443 -0.515 -0.481 -0.1815 0.1180 0.9763 6 C(13) Bbb -0.0036 -0.478 -0.171 -0.159 0.8605 -0.4614 0.2157 Bcc 0.0143 1.921 0.685 0.641 0.4760 0.8793 -0.0178 Baa -0.0101 -5.405 -1.929 -1.803 0.8863 -0.2576 -0.3848 7 H(1) Bbb -0.0093 -4.937 -1.762 -1.647 0.2464 -0.4411 0.8630 Bcc 0.0194 10.342 3.690 3.450 0.3921 0.8597 0.3274 Baa -0.0096 -1.291 -0.461 -0.431 -0.2276 0.3155 0.9212 8 C(13) Bbb -0.0091 -1.215 -0.433 -0.405 0.9629 0.2139 0.1646 Bcc 0.0187 2.506 0.894 0.836 -0.1451 0.9245 -0.3525 Baa -0.0028 -1.489 -0.531 -0.497 -0.2575 0.2512 0.9331 9 H(1) Bbb -0.0022 -1.158 -0.413 -0.386 0.9411 -0.1538 0.3012 Bcc 0.0050 2.647 0.944 0.883 0.2191 0.9556 -0.1968 Baa -0.0047 -2.512 -0.896 -0.838 0.9521 -0.1584 -0.2614 10 H(1) Bbb -0.0043 -2.276 -0.812 -0.759 0.3015 0.6282 0.7173 Bcc 0.0090 4.788 1.708 1.597 -0.0506 0.7618 -0.6459 Baa -0.0038 -0.517 -0.184 -0.172 0.8409 0.3240 -0.4335 11 C(13) Bbb -0.0031 -0.412 -0.147 -0.138 0.3692 0.2423 0.8972 Bcc 0.0069 0.929 0.332 0.310 -0.3957 0.9145 -0.0842 Baa -0.0058 -3.076 -1.097 -1.026 0.5827 0.6050 0.5426 12 H(1) Bbb -0.0046 -2.451 -0.875 -0.818 -0.4629 -0.3017 0.8335 Bcc 0.0104 5.526 1.972 1.843 -0.6680 0.7369 -0.1042 Baa -0.0029 -1.561 -0.557 -0.521 0.8572 0.1869 0.4798 13 H(1) Bbb -0.0024 -1.287 -0.459 -0.429 -0.4117 -0.3111 0.8566 Bcc 0.0053 2.848 1.016 0.950 -0.3094 0.9318 0.1897 Baa -0.0018 -0.947 -0.338 -0.316 0.4171 0.3763 0.8273 14 H(1) Bbb -0.0016 -0.863 -0.308 -0.288 0.8034 0.2729 -0.5292 Bcc 0.0034 1.810 0.646 0.604 -0.4249 0.8854 -0.1885 Baa -0.0036 -0.487 -0.174 -0.162 0.6948 -0.3779 0.6119 15 C(13) Bbb -0.0028 -0.378 -0.135 -0.126 -0.0461 0.8257 0.5622 Bcc 0.0064 0.865 0.309 0.289 0.7177 0.4188 -0.5563 Baa -0.0046 -2.429 -0.867 -0.810 0.7381 -0.4573 0.4962 16 H(1) Bbb -0.0043 -2.306 -0.823 -0.769 0.3115 0.8832 0.3505 Bcc 0.0089 4.735 1.689 1.579 -0.5985 -0.1041 0.7943 Baa -0.0022 -1.153 -0.411 -0.385 -0.2521 0.8506 0.4614 17 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 0.8250 -0.0603 0.5619 Bcc 0.0042 2.215 0.790 0.739 -0.5058 -0.5223 0.6866 Baa -0.0017 -0.890 -0.318 -0.297 0.6072 -0.3293 0.7231 18 H(1) Bbb -0.0016 -0.842 -0.301 -0.281 0.0122 0.9138 0.4059 Bcc 0.0032 1.732 0.618 0.578 0.7944 0.2377 -0.5589 Baa -0.0103 0.746 0.266 0.249 -0.4192 0.9021 0.1021 19 O(17) Bbb -0.0088 0.638 0.228 0.213 0.0501 -0.0893 0.9947 Bcc 0.0191 -1.384 -0.494 -0.462 0.9065 0.4221 -0.0077 Baa -0.0018 0.133 0.048 0.044 -0.6848 0.7250 -0.0740 20 O(17) Bbb -0.0013 0.097 0.034 0.032 -0.0922 0.0145 0.9956 Bcc 0.0032 -0.230 -0.082 -0.077 0.7229 0.6886 0.0569 Baa -0.0011 -0.614 -0.219 -0.205 -0.6594 0.6763 0.3284 21 H(1) Bbb -0.0010 -0.521 -0.186 -0.174 0.0262 -0.4158 0.9091 Bcc 0.0021 1.135 0.405 0.378 0.7513 0.6081 0.2565 Baa -0.8555 61.902 22.088 20.648 -0.0386 -0.2782 0.9597 22 O(17) Bbb -0.7580 54.849 19.571 18.296 0.4698 0.8426 0.2631 Bcc 1.6135 -116.751 -41.660 -38.944 0.8819 -0.4611 -0.0982 Baa -1.5393 111.382 39.744 37.153 -0.2565 -0.6495 0.7158 23 O(17) Bbb -1.5046 108.873 38.849 36.316 0.3835 0.6114 0.6922 Bcc 3.0439 -220.255 -78.592 -73.469 0.8872 -0.4520 -0.0922 --------------------------------------------------------------------------------- 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 0.000096904 -0.000145642 0.003646602 2 6 0.000492950 -0.000896541 0.000557197 3 1 -0.000867255 -0.003476646 -0.000432424 4 1 0.003897593 -0.000437511 -0.000555951 5 6 -0.002012328 -0.005099050 -0.000427353 6 6 0.002554898 0.005333896 0.001889813 7 1 -0.000460255 -0.000129458 0.002681963 8 6 -0.000650330 0.000480160 -0.000951973 9 1 0.001954090 0.003275006 -0.000142167 10 1 -0.000727794 -0.000424875 -0.003666961 11 6 -0.000732814 0.000012837 0.000159180 12 1 -0.002749684 -0.002769607 0.000126867 13 1 -0.000117694 0.001387872 0.003874329 14 1 -0.002304711 0.003143750 -0.001866128 15 6 0.000696212 0.000389464 -0.001343502 16 1 -0.001663026 -0.002953932 -0.001609841 17 1 -0.000882988 0.002517563 -0.002507767 18 1 0.003559352 -0.000500447 -0.001451137 19 8 0.004468857 0.003389829 -0.014880834 20 8 -0.011388297 0.005065553 0.013956068 21 1 0.011518708 0.000179911 0.003154577 22 8 0.000160867 0.004267946 -0.016616564 23 8 -0.004843257 -0.012610078 0.016406006 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616564 RMS 0.005018735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021191025 RMS 0.003739711 Search for a local minimum. Step number 1 out of a maximum of 123 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 0.00323 0.00328 0.00348 0.00406 Eigenvalues --- 0.00492 0.00716 0.01037 0.03525 0.03732 Eigenvalues --- 0.03939 0.04789 0.04830 0.05425 0.05503 Eigenvalues --- 0.05512 0.05538 0.05688 0.05697 0.05906 Eigenvalues --- 0.06925 0.07918 0.08361 0.12217 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16916 0.17196 0.19320 0.21924 0.25000 Eigenvalues --- 0.25000 0.27069 0.29104 0.29137 0.29277 Eigenvalues --- 0.29681 0.33993 0.34027 0.34123 0.34136 Eigenvalues --- 0.34158 0.34169 0.34292 0.34294 0.34374 Eigenvalues --- 0.34388 0.34390 0.34582 0.35290 0.36878 Eigenvalues --- 0.38311 0.52550 0.60840 RFO step: Lambda=-4.15209110D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03720966 RMS(Int)= 0.00116246 Iteration 2 RMS(Cart)= 0.00111749 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06680 -0.00357 0.00000 -0.01026 -0.01026 2.05653 R2 2.06703 -0.00353 0.00000 -0.01016 -0.01016 2.05687 R3 2.07122 -0.00393 0.00000 -0.01137 -0.01137 2.05986 R4 2.89429 -0.00690 0.00000 -0.02325 -0.02325 2.87104 R5 2.94221 -0.00829 0.00000 -0.03016 -0.03016 2.91205 R6 2.89718 -0.00707 0.00000 -0.02392 -0.02392 2.87327 R7 2.73916 -0.01001 0.00000 -0.02584 -0.02584 2.71331 R8 2.06359 -0.00267 0.00000 -0.00763 -0.00763 2.05596 R9 2.88605 -0.00757 0.00000 -0.02514 -0.02514 2.86090 R10 2.78506 -0.00941 0.00000 -0.02636 -0.02636 2.75870 R11 2.07064 -0.00380 0.00000 -0.01100 -0.01100 2.05964 R12 2.07342 -0.00372 0.00000 -0.01081 -0.01081 2.06260 R13 2.89786 -0.00653 0.00000 -0.02213 -0.02213 2.87573 R14 2.07047 -0.00385 0.00000 -0.01114 -0.01114 2.05932 R15 2.07284 -0.00407 0.00000 -0.01182 -0.01182 2.06101 R16 2.07102 -0.00431 0.00000 -0.01247 -0.01247 2.05855 R17 2.06836 -0.00371 0.00000 -0.01068 -0.01068 2.05768 R18 2.06678 -0.00357 0.00000 -0.01026 -0.01026 2.05652 R19 2.06840 -0.00383 0.00000 -0.01103 -0.01103 2.05737 R20 2.76030 -0.01785 0.00000 -0.04785 -0.04785 2.71245 R21 1.84076 -0.01192 0.00000 -0.02251 -0.02251 1.81825 R22 2.50282 -0.02119 0.00000 -0.03459 -0.03459 2.46822 A1 1.88327 0.00075 0.00000 0.00370 0.00368 1.88695 A2 1.90266 0.00068 0.00000 0.00462 0.00461 1.90727 A3 1.94581 -0.00081 0.00000 -0.00514 -0.00515 1.94066 A4 1.88920 0.00065 0.00000 0.00433 0.00433 1.89353 A5 1.93136 -0.00079 0.00000 -0.00505 -0.00506 1.92630 A6 1.91037 -0.00040 0.00000 -0.00198 -0.00198 1.90838 A7 1.94611 -0.00043 0.00000 -0.00614 -0.00614 1.93997 A8 1.93980 0.00065 0.00000 0.00298 0.00294 1.94274 A9 1.93524 -0.00018 0.00000 0.00101 0.00100 1.93624 A10 1.97030 -0.00062 0.00000 -0.00580 -0.00580 1.96449 A11 1.88250 0.00035 0.00000 0.00267 0.00269 1.88519 A12 1.78266 0.00028 0.00000 0.00648 0.00648 1.78914 A13 1.90258 0.00030 0.00000 0.00058 0.00059 1.90317 A14 2.02239 -0.00123 0.00000 -0.00847 -0.00847 2.01392 A15 1.87862 0.00001 0.00000 -0.00196 -0.00197 1.87665 A16 1.94079 0.00042 0.00000 0.00341 0.00339 1.94418 A17 1.84406 0.00004 0.00000 0.00588 0.00587 1.84993 A18 1.86561 0.00055 0.00000 0.00173 0.00170 1.86731 A19 1.87550 0.00042 0.00000 0.00092 0.00093 1.87643 A20 1.90677 0.00014 0.00000 -0.00300 -0.00300 1.90378 A21 1.96961 -0.00172 0.00000 -0.00905 -0.00905 1.96056 A22 1.86622 -0.00014 0.00000 0.00367 0.00366 1.86988 A23 1.92440 0.00062 0.00000 0.00436 0.00435 1.92876 A24 1.91804 0.00075 0.00000 0.00365 0.00361 1.92165 A25 1.94712 -0.00072 0.00000 -0.00487 -0.00488 1.94224 A26 1.93938 -0.00064 0.00000 -0.00422 -0.00423 1.93515 A27 1.92896 -0.00013 0.00000 0.00003 0.00003 1.92899 A28 1.88382 0.00056 0.00000 0.00191 0.00189 1.88572 A29 1.88163 0.00050 0.00000 0.00362 0.00362 1.88525 A30 1.88042 0.00051 0.00000 0.00409 0.00409 1.88452 A31 1.91534 -0.00052 0.00000 -0.00335 -0.00336 1.91198 A32 1.94612 -0.00091 0.00000 -0.00581 -0.00582 1.94030 A33 1.91968 -0.00053 0.00000 -0.00285 -0.00285 1.91682 A34 1.89756 0.00066 0.00000 0.00330 0.00329 1.90085 A35 1.89407 0.00059 0.00000 0.00406 0.00406 1.89812 A36 1.89010 0.00079 0.00000 0.00508 0.00507 1.89517 A37 1.91204 -0.00347 0.00000 -0.01365 -0.01365 1.89838 A38 1.75112 -0.00082 0.00000 -0.00497 -0.00497 1.74615 A39 1.97701 -0.00397 0.00000 -0.01560 -0.01560 1.96141 D1 0.92542 0.00016 0.00000 0.00159 0.00160 0.92701 D2 3.14046 -0.00049 0.00000 -0.00856 -0.00857 3.13189 D3 -1.17256 0.00012 0.00000 0.00163 0.00163 -1.17093 D4 -1.17071 0.00029 0.00000 0.00373 0.00373 -1.16698 D5 1.04433 -0.00037 0.00000 -0.00642 -0.00643 1.03790 D6 3.01450 0.00025 0.00000 0.00377 0.00377 3.01827 D7 3.03186 0.00023 0.00000 0.00274 0.00274 3.03460 D8 -1.03628 -0.00043 0.00000 -0.00741 -0.00742 -1.04370 D9 0.93388 0.00019 0.00000 0.00278 0.00278 0.93666 D10 -0.92278 -0.00008 0.00000 -0.01476 -0.01474 -0.93752 D11 -3.12734 0.00005 0.00000 -0.01325 -0.01323 -3.14057 D12 1.06944 0.00012 0.00000 -0.00860 -0.00859 1.06085 D13 -3.12112 -0.00012 0.00000 -0.00921 -0.00922 -3.13034 D14 0.95751 0.00002 0.00000 -0.00770 -0.00771 0.94979 D15 -1.12890 0.00009 0.00000 -0.00305 -0.00307 -1.13197 D16 1.20595 -0.00034 0.00000 -0.01556 -0.01556 1.19040 D17 -0.99861 -0.00021 0.00000 -0.01405 -0.01405 -1.01266 D18 -3.08501 -0.00014 0.00000 -0.00940 -0.00941 -3.09442 D19 -1.18742 0.00019 0.00000 0.00242 0.00243 -1.18499 D20 2.99219 0.00030 0.00000 0.00428 0.00429 2.99648 D21 0.89510 0.00026 0.00000 0.00358 0.00359 0.89869 D22 1.01430 -0.00036 0.00000 -0.00798 -0.00798 1.00632 D23 -1.08927 -0.00025 0.00000 -0.00611 -0.00612 -1.09539 D24 3.09682 -0.00029 0.00000 -0.00682 -0.00682 3.09000 D25 3.03105 -0.00006 0.00000 -0.00371 -0.00372 3.02734 D26 0.92748 0.00006 0.00000 -0.00184 -0.00185 0.92563 D27 -1.16961 0.00001 0.00000 -0.00254 -0.00256 -1.17217 D28 1.07819 -0.00027 0.00000 0.00552 0.00552 1.08371 D29 -1.05725 0.00014 0.00000 0.01074 0.01074 -1.04650 D30 -3.13704 0.00056 0.00000 0.01300 0.01299 -3.12405 D31 0.82420 0.00012 0.00000 0.00481 0.00480 0.82900 D32 -1.19454 -0.00002 0.00000 0.00154 0.00154 -1.19300 D33 2.94941 0.00010 0.00000 0.00521 0.00520 2.95461 D34 -1.36094 0.00034 0.00000 0.00797 0.00797 -1.35297 D35 2.90351 0.00021 0.00000 0.00469 0.00471 2.90822 D36 0.76427 0.00032 0.00000 0.00837 0.00837 0.77264 D37 2.91768 -0.00024 0.00000 -0.00175 -0.00176 2.91591 D38 0.89894 -0.00037 0.00000 -0.00503 -0.00502 0.89392 D39 -1.24030 -0.00026 0.00000 -0.00135 -0.00136 -1.24166 D40 -1.83551 -0.00032 0.00000 0.01194 0.01194 -1.82357 D41 0.19544 0.00005 0.00000 0.01459 0.01458 0.21002 D42 2.26414 0.00082 0.00000 0.02228 0.02229 2.28642 D43 1.04448 -0.00021 0.00000 -0.00576 -0.00575 1.03873 D44 -1.05868 0.00001 0.00000 -0.00198 -0.00198 -1.06066 D45 3.13778 -0.00013 0.00000 -0.00438 -0.00438 3.13340 D46 -3.14133 -0.00039 0.00000 -0.00760 -0.00761 3.13425 D47 1.03870 -0.00017 0.00000 -0.00382 -0.00384 1.03486 D48 -1.04803 -0.00032 0.00000 -0.00623 -0.00624 -1.05426 D49 -1.08844 0.00026 0.00000 0.00173 0.00174 -1.08669 D50 3.09159 0.00048 0.00000 0.00551 0.00551 3.09710 D51 1.00487 0.00034 0.00000 0.00310 0.00311 1.00798 D52 -2.00039 0.00101 0.00000 0.11134 0.11134 -1.88905 Item Value Threshold Converged? Maximum Force 0.021191 0.000450 NO RMS Force 0.003740 0.000300 NO Maximum Displacement 0.229775 0.001800 NO RMS Displacement 0.037217 0.001200 NO Predicted change in Energy=-2.131337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.534759 1.138150 -1.536947 2 6 0 -1.650240 1.275685 -0.463596 3 1 0 -1.222419 2.240673 -0.198099 4 1 0 -2.711333 1.287601 -0.214396 5 6 0 -0.964203 0.162315 0.309709 6 6 0 0.506462 0.008467 -0.124024 7 1 0 0.546798 -0.117026 -1.203978 8 6 0 1.282740 -1.079115 0.587684 9 1 0 0.668636 -1.979514 0.579197 10 1 0 1.420710 -0.793771 1.632135 11 6 0 2.631583 -1.347538 -0.063744 12 1 0 3.253533 -0.452717 -0.068643 13 1 0 2.506025 -1.677324 -1.095720 14 1 0 3.167689 -2.127531 0.475567 15 6 0 -1.112259 0.359153 1.810094 16 1 0 -0.544373 1.234841 2.120463 17 1 0 -0.749967 -0.508540 2.357967 18 1 0 -2.160301 0.514824 2.060446 19 8 0 -1.624456 -1.094359 0.094241 20 8 0 -1.542034 -1.426329 -1.299774 21 1 0 -2.457017 -1.283264 -1.560782 22 8 0 1.182793 1.270675 0.159773 23 8 0 1.396673 1.973994 -0.919840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088271 0.000000 3 H 1.762279 1.088449 0.000000 4 H 1.776458 1.090029 1.767902 0.000000 5 C 2.165162 1.519290 2.155022 2.143226 0.000000 6 C 2.727475 2.524383 2.824405 3.463893 1.540989 7 H 2.453409 2.704586 3.114590 3.683432 2.156943 8 C 4.167568 3.905463 4.232525 4.711401 2.582086 9 H 4.364957 4.130487 4.689378 4.767392 2.706699 10 H 4.744491 4.255052 4.420830 4.981523 2.889761 11 C 5.070245 5.037379 5.267508 5.959313 3.917754 12 H 5.254951 5.214437 5.225443 6.215270 4.279101 13 H 4.944645 5.137546 5.482492 6.065339 4.171568 14 H 6.068600 5.972968 6.229613 6.833892 4.726884 15 C 3.462373 2.509805 2.754104 2.741826 1.520467 16 H 3.790364 2.811044 2.616710 3.185917 2.146019 17 H 4.300912 3.457625 3.783499 3.700018 2.165942 18 H 3.704197 2.685118 2.993193 2.464899 2.149417 19 O 2.766391 2.434944 3.371874 2.636340 1.435823 20 O 2.575434 2.830509 3.842232 3.148129 2.334120 21 H 2.591212 2.898780 3.974830 2.913207 2.795877 22 O 3.206479 2.900808 2.618017 3.912098 2.420854 23 O 3.110105 3.159031 2.729775 4.224276 3.219893 6 7 8 9 10 6 C 0.000000 7 H 1.087969 0.000000 8 C 1.513926 2.162702 0.000000 9 H 2.114921 2.581360 1.089915 0.000000 10 H 2.136242 3.043886 1.091483 1.755073 0.000000 11 C 2.521612 2.675934 1.521771 2.160076 2.156125 12 H 2.786065 2.954334 2.169600 3.071237 2.523530 13 H 2.790043 2.506954 2.165209 2.504528 3.065904 14 H 3.464697 3.705681 2.159810 2.505576 2.483646 15 C 2.546379 3.473305 3.049413 3.186858 2.788698 16 H 2.765134 3.751014 3.322973 3.765498 2.866232 17 H 2.829521 3.810818 2.755241 2.709285 2.306518 18 H 3.484240 4.287666 4.069914 4.052000 3.836602 19 O 2.409289 2.711991 2.948814 2.505385 3.424690 20 O 2.763578 2.467118 3.415026 2.953576 4.215931 21 H 3.537661 3.241963 4.317796 3.851490 5.046889 22 O 1.459840 2.046954 2.390525 3.317228 2.546839 23 O 2.299804 2.274948 3.406918 4.290382 3.764795 11 12 13 14 15 11 C 0.000000 12 H 1.089747 0.000000 13 H 1.090642 1.764460 0.000000 14 H 1.089337 1.763104 1.763358 0.000000 15 C 4.521108 4.821714 5.067837 5.126648 0.000000 16 H 4.639627 4.697247 5.303722 5.271682 1.088877 17 H 4.243051 4.681833 4.888302 4.638166 1.088262 18 H 5.562619 5.897352 6.044956 6.154783 1.088715 19 O 4.266489 4.922703 4.337825 4.917062 2.306337 20 O 4.353512 5.045896 4.060963 5.081832 3.611638 21 H 5.304631 5.960425 5.000335 6.041260 3.983555 22 O 3.000665 2.703741 3.466685 3.948080 2.970134 23 O 3.645611 3.171970 3.820173 4.680402 4.044131 16 17 18 19 20 16 H 0.000000 17 H 1.771456 0.000000 18 H 1.770099 1.767721 0.000000 19 O 3.270677 2.496472 2.596644 0.000000 20 O 4.446929 3.853412 3.929555 1.435366 0.000000 21 H 4.852898 4.344055 4.053942 1.862241 0.962177 22 O 2.613177 3.425379 3.919202 3.671283 4.102291 23 O 3.682045 4.638433 4.864499 4.423841 4.510272 21 22 23 21 H 0.000000 22 O 4.767717 0.000000 23 O 5.086400 1.306127 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.543348 1.156397 -1.513957 2 6 0 -1.659053 1.273162 -0.438172 3 1 0 -1.240543 2.237346 -0.155471 4 1 0 -2.719949 1.269984 -0.187867 5 6 0 -0.961191 0.152733 0.314070 6 6 0 0.510468 0.021447 -0.123688 7 1 0 0.550905 -0.083906 -1.205789 8 6 0 1.298246 -1.071179 0.567359 9 1 0 0.693093 -1.977330 0.542967 10 1 0 1.434483 -0.803590 1.616725 11 6 0 2.648996 -1.314252 -0.090043 12 1 0 3.262035 -0.413356 -0.079145 13 1 0 2.525623 -1.626378 -1.127760 14 1 0 3.193380 -2.098594 0.434463 15 6 0 -1.109607 0.320671 1.817928 16 1 0 -0.550105 1.196147 2.143740 17 1 0 -0.738147 -0.553236 2.349546 18 1 0 -2.158876 0.461326 2.071999 19 8 0 -1.609175 -1.106296 0.076265 20 8 0 -1.524939 -1.411930 -1.323651 21 1 0 -2.441571 -1.273223 -1.581201 22 8 0 1.174547 1.284921 0.182520 23 8 0 1.380301 2.009920 -0.884255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5229511 1.0804623 0.8831139 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.2147532057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 616.1985365885 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.21D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.007491 -0.001411 -0.006219 Ang= -1.13 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) = -537.182763044 A.U. after 18 cycles NFock= 18 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 0.000103099 0.000508389 -0.000081603 2 6 -0.000711259 0.000726908 -0.000018740 3 1 -0.000434203 -0.000020084 -0.000319217 4 1 -0.000153612 0.000310201 -0.000034257 5 6 -0.001497665 -0.002938719 0.001892113 6 6 0.001703064 0.002534468 0.002438467 7 1 0.000340853 -0.000086857 0.000374278 8 6 -0.000009482 -0.000771633 -0.000361096 9 1 0.000210415 -0.000090243 0.000247823 10 1 0.000014403 -0.000179512 -0.000017191 11 6 0.000339472 -0.000625647 0.000365506 12 1 0.000107011 -0.000041163 -0.000076649 13 1 0.000083423 0.000009604 -0.000001672 14 1 0.000344958 0.000102325 -0.000260320 15 6 0.000284238 0.001032007 0.000439501 16 1 -0.000216576 -0.000084708 0.000412372 17 1 -0.000301772 0.000144247 0.000056920 18 1 0.000042349 0.000052406 0.000268298 19 8 0.002798031 0.000720002 -0.005933594 20 8 -0.004172331 -0.000283138 0.005559964 21 1 0.000862328 -0.000846248 -0.002311420 22 8 -0.000012952 0.000058033 -0.006516745 23 8 0.000276209 -0.000230636 0.003877262 ------------------------------------------------------------------- Cartesian Forces: Max 0.006516745 RMS 0.001666374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007209165 RMS 0.001145813 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.00D-03 DEPred=-2.13D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8946D-01 Trust test= 9.37D-01 RLast= 1.63D-01 DXMaxT set to 4.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00323 0.00328 0.00348 0.00406 Eigenvalues --- 0.00508 0.00715 0.01039 0.03579 0.03778 Eigenvalues --- 0.03977 0.04835 0.04871 0.05472 0.05552 Eigenvalues --- 0.05554 0.05565 0.05722 0.05730 0.05916 Eigenvalues --- 0.06862 0.07853 0.08278 0.12146 0.15646 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16243 Eigenvalues --- 0.16878 0.17088 0.19289 0.21918 0.23794 Eigenvalues --- 0.25027 0.27472 0.29112 0.29204 0.29526 Eigenvalues --- 0.31162 0.34002 0.34048 0.34124 0.34147 Eigenvalues --- 0.34164 0.34229 0.34292 0.34329 0.34377 Eigenvalues --- 0.34387 0.34543 0.34811 0.35720 0.36380 Eigenvalues --- 0.40504 0.52451 0.58212 RFO step: Lambda=-5.96131456D-04 EMin= 2.30591720D-03 Quartic linear search produced a step of -0.05257. Iteration 1 RMS(Cart)= 0.01468831 RMS(Int)= 0.00012635 Iteration 2 RMS(Cart)= 0.00017692 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00003 0.00054 -0.00199 -0.00145 2.05509 R2 2.05687 -0.00027 0.00053 -0.00277 -0.00224 2.05463 R3 2.05986 0.00015 0.00060 -0.00188 -0.00128 2.05857 R4 2.87104 0.00189 0.00122 0.00142 0.00264 2.87368 R5 2.91205 0.00316 0.00159 0.00495 0.00653 2.91858 R6 2.87327 0.00133 0.00126 -0.00050 0.00076 2.87402 R7 2.71331 0.00100 0.00136 -0.00273 -0.00137 2.71195 R8 2.05596 -0.00035 0.00040 -0.00249 -0.00209 2.05388 R9 2.86090 0.00166 0.00132 0.00022 0.00154 2.86244 R10 2.75870 -0.00054 0.00139 -0.00675 -0.00536 2.75334 R11 2.05964 -0.00005 0.00058 -0.00234 -0.00176 2.05788 R12 2.06260 -0.00006 0.00057 -0.00234 -0.00178 2.06083 R13 2.87573 0.00086 0.00116 -0.00165 -0.00049 2.87524 R14 2.05932 0.00003 0.00059 -0.00216 -0.00158 2.05775 R15 2.06101 -0.00001 0.00062 -0.00240 -0.00178 2.05923 R16 2.05855 -0.00003 0.00066 -0.00260 -0.00194 2.05661 R17 2.05768 -0.00006 0.00056 -0.00232 -0.00176 2.05592 R18 2.05652 -0.00019 0.00054 -0.00257 -0.00204 2.05448 R19 2.05737 0.00003 0.00058 -0.00214 -0.00156 2.05582 R20 2.71245 -0.00309 0.00252 -0.01752 -0.01501 2.69744 R21 1.81825 -0.00032 0.00118 -0.00508 -0.00390 1.81435 R22 2.46822 -0.00328 0.00182 -0.01203 -0.01021 2.45801 A1 1.88695 -0.00053 -0.00019 -0.00296 -0.00315 1.88380 A2 1.90727 -0.00020 -0.00024 0.00091 0.00066 1.90794 A3 1.94066 0.00041 0.00027 0.00167 0.00194 1.94260 A4 1.89353 -0.00043 -0.00023 -0.00227 -0.00250 1.89103 A5 1.92630 0.00047 0.00027 0.00110 0.00137 1.92767 A6 1.90838 0.00025 0.00010 0.00141 0.00151 1.90990 A7 1.93997 0.00034 0.00032 -0.00009 0.00021 1.94018 A8 1.94274 -0.00057 -0.00015 -0.00636 -0.00652 1.93622 A9 1.93624 -0.00022 -0.00005 -0.00097 -0.00102 1.93522 A10 1.96449 -0.00004 0.00031 -0.00202 -0.00173 1.96276 A11 1.88519 0.00027 -0.00014 0.00690 0.00676 1.89195 A12 1.78914 0.00023 -0.00034 0.00320 0.00285 1.79199 A13 1.90317 -0.00012 -0.00003 -0.00264 -0.00267 1.90050 A14 2.01392 0.00023 0.00045 0.00168 0.00209 2.01601 A15 1.87665 0.00059 0.00010 0.00742 0.00750 1.88415 A16 1.94418 -0.00033 -0.00018 -0.00634 -0.00652 1.93766 A17 1.84993 -0.00024 -0.00031 -0.00319 -0.00348 1.84645 A18 1.86731 -0.00013 -0.00009 0.00336 0.00324 1.87054 A19 1.87643 0.00008 -0.00005 0.00237 0.00232 1.87875 A20 1.90378 -0.00012 0.00016 -0.00077 -0.00062 1.90316 A21 1.96056 0.00046 0.00048 0.00082 0.00129 1.96185 A22 1.86988 -0.00002 -0.00019 -0.00142 -0.00161 1.86827 A23 1.92876 -0.00026 -0.00023 -0.00044 -0.00067 1.92808 A24 1.92165 -0.00016 -0.00019 -0.00060 -0.00079 1.92086 A25 1.94224 0.00006 0.00026 -0.00092 -0.00067 1.94157 A26 1.93515 -0.00002 0.00022 -0.00113 -0.00091 1.93423 A27 1.92899 0.00061 0.00000 0.00400 0.00400 1.93299 A28 1.88572 -0.00011 -0.00010 -0.00105 -0.00115 1.88457 A29 1.88525 -0.00032 -0.00019 -0.00082 -0.00101 1.88424 A30 1.88452 -0.00025 -0.00022 -0.00015 -0.00037 1.88415 A31 1.91198 0.00061 0.00018 0.00348 0.00366 1.91563 A32 1.94030 0.00010 0.00031 -0.00067 -0.00036 1.93994 A33 1.91682 0.00022 0.00015 0.00021 0.00036 1.91718 A34 1.90085 -0.00027 -0.00017 0.00001 -0.00017 1.90068 A35 1.89812 -0.00040 -0.00021 -0.00144 -0.00165 1.89647 A36 1.89517 -0.00028 -0.00027 -0.00167 -0.00194 1.89323 A37 1.89838 0.00721 0.00072 0.02450 0.02522 1.92360 A38 1.74615 0.00470 0.00026 0.02671 0.02697 1.77312 A39 1.96141 0.00516 0.00082 0.01635 0.01717 1.97858 D1 0.92701 0.00007 -0.00008 -0.00994 -0.01003 0.91698 D2 3.13189 -0.00016 0.00045 -0.01756 -0.01711 3.11478 D3 -1.17093 -0.00034 -0.00009 -0.01795 -0.01804 -1.18896 D4 -1.16698 0.00016 -0.00020 -0.00805 -0.00825 -1.17523 D5 1.03790 -0.00008 0.00034 -0.01566 -0.01533 1.02258 D6 3.01827 -0.00026 -0.00020 -0.01606 -0.01625 3.00202 D7 3.03460 0.00025 -0.00014 -0.00681 -0.00695 3.02765 D8 -1.04370 0.00001 0.00039 -0.01442 -0.01403 -1.05774 D9 0.93666 -0.00017 -0.00015 -0.01482 -0.01496 0.92170 D10 -0.93752 -0.00030 0.00077 -0.00469 -0.00392 -0.94144 D11 -3.14057 0.00006 0.00070 0.00480 0.00550 -3.13507 D12 1.06085 -0.00034 0.00045 -0.00587 -0.00543 1.05541 D13 -3.13034 0.00022 0.00048 0.00542 0.00591 -3.12443 D14 0.94979 0.00059 0.00041 0.01491 0.01532 0.96512 D15 -1.13197 0.00019 0.00016 0.00423 0.00439 -1.12758 D16 1.19040 -0.00019 0.00082 -0.00140 -0.00058 1.18982 D17 -1.01266 0.00018 0.00074 0.00809 0.00884 -1.00382 D18 -3.09442 -0.00022 0.00049 -0.00259 -0.00210 -3.09652 D19 -1.18499 -0.00012 -0.00013 -0.00811 -0.00824 -1.19323 D20 2.99648 -0.00025 -0.00023 -0.00998 -0.01021 2.98627 D21 0.89869 -0.00010 -0.00019 -0.00760 -0.00780 0.89089 D22 1.00632 -0.00015 0.00042 -0.01482 -0.01439 0.99193 D23 -1.09539 -0.00029 0.00032 -0.01669 -0.01636 -1.11175 D24 3.09000 -0.00014 0.00036 -0.01431 -0.01395 3.07605 D25 3.02734 0.00027 0.00020 -0.00581 -0.00562 3.02172 D26 0.92563 0.00014 0.00010 -0.00768 -0.00759 0.91804 D27 -1.17217 0.00029 0.00013 -0.00531 -0.00517 -1.17734 D28 1.08371 0.00024 -0.00029 -0.00531 -0.00560 1.07811 D29 -1.04650 -0.00022 -0.00056 -0.00912 -0.00967 -1.05618 D30 -3.12405 -0.00040 -0.00068 -0.01140 -0.01209 -3.13614 D31 0.82900 -0.00039 -0.00025 -0.01075 -0.01101 0.81799 D32 -1.19300 -0.00034 -0.00008 -0.00995 -0.01003 -1.20303 D33 2.95461 -0.00037 -0.00027 -0.00919 -0.00946 2.94515 D34 -1.35297 -0.00014 -0.00042 -0.00308 -0.00350 -1.35647 D35 2.90822 -0.00009 -0.00025 -0.00227 -0.00252 2.90569 D36 0.77264 -0.00012 -0.00044 -0.00151 -0.00195 0.77069 D37 2.91591 0.00040 0.00009 0.00211 0.00221 2.91812 D38 0.89392 0.00045 0.00026 0.00292 0.00318 0.89710 D39 -1.24166 0.00042 0.00007 0.00368 0.00375 -1.23791 D40 -1.82357 0.00025 -0.00063 0.01728 0.01667 -1.80691 D41 0.21002 0.00028 -0.00077 0.01620 0.01543 0.22545 D42 2.28642 -0.00029 -0.00117 0.00891 0.00772 2.29415 D43 1.03873 -0.00012 0.00030 -0.00698 -0.00668 1.03205 D44 -1.06066 -0.00001 0.00010 -0.00427 -0.00417 -1.06483 D45 3.13340 -0.00008 0.00023 -0.00596 -0.00573 3.12768 D46 3.13425 0.00011 0.00040 -0.00373 -0.00333 3.13092 D47 1.03486 0.00022 0.00020 -0.00102 -0.00082 1.03404 D48 -1.05426 0.00015 0.00033 -0.00271 -0.00238 -1.05664 D49 -1.08669 -0.00018 -0.00009 -0.00612 -0.00622 -1.09291 D50 3.09710 -0.00007 -0.00029 -0.00342 -0.00371 3.09340 D51 1.00798 -0.00014 -0.00016 -0.00510 -0.00526 1.00272 D52 -1.88905 -0.00023 -0.00585 -0.00607 -0.01192 -1.90097 Item Value Threshold Converged? Maximum Force 0.007209 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.071424 0.001800 NO RMS Displacement 0.014673 0.001200 NO Predicted change in Energy=-3.066758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.518848 1.153434 -1.537194 2 6 0 -1.648078 1.278388 -0.464649 3 1 0 -1.231114 2.243485 -0.187390 4 1 0 -2.711398 1.283473 -0.227990 5 6 0 -0.963208 0.162004 0.308093 6 6 0 0.513584 0.012979 -0.118740 7 1 0 0.557245 -0.111170 -1.197609 8 6 0 1.289057 -1.080913 0.585874 9 1 0 0.674528 -1.979882 0.576171 10 1 0 1.429644 -0.801090 1.630488 11 6 0 2.636227 -1.350172 -0.068063 12 1 0 3.257347 -0.455802 -0.074764 13 1 0 2.507631 -1.678085 -1.099266 14 1 0 3.175703 -2.129372 0.466941 15 6 0 -1.116935 0.365237 1.807461 16 1 0 -0.543972 1.235194 2.121334 17 1 0 -0.767749 -0.504155 2.359001 18 1 0 -2.163860 0.531136 2.052272 19 8 0 -1.626341 -1.091994 0.090708 20 8 0 -1.569993 -1.446758 -1.290781 21 1 0 -2.483079 -1.321060 -1.559654 22 8 0 1.191805 1.271258 0.163414 23 8 0 1.402082 1.993213 -0.897926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087504 0.000000 3 H 1.758685 1.087265 0.000000 4 H 1.775697 1.089349 1.764797 0.000000 5 C 2.167199 1.520688 2.156350 2.145051 0.000000 6 C 2.728265 2.528576 2.832639 3.467939 1.544445 7 H 2.454527 2.707684 3.124607 3.683641 2.157206 8 C 4.169419 3.911095 4.242738 4.717662 2.587412 9 H 4.369769 4.134505 4.695885 4.770813 2.709561 10 H 4.748471 4.264528 4.433255 4.994754 2.898624 11 C 5.068632 5.042011 5.280619 5.963116 3.922257 12 H 5.247893 5.217530 5.238809 6.218880 4.282680 13 H 4.941843 5.139396 5.494402 6.063680 4.172926 14 H 6.068953 5.979094 6.242602 6.840205 4.733521 15 C 3.459697 2.505682 2.742314 2.743816 1.520868 16 H 3.787069 2.812157 2.611326 3.196778 2.148334 17 H 4.300243 3.453323 3.774698 3.696743 2.165224 18 H 3.699670 2.675689 2.969552 2.462804 2.149415 19 O 2.775529 2.434667 3.370306 2.630924 1.435100 20 O 2.612343 2.848686 3.866550 3.144279 2.347914 21 H 2.655817 2.941665 4.019516 2.934119 2.828067 22 O 3.202123 2.908514 2.634166 3.922797 2.428057 23 O 3.105757 3.162622 2.738835 4.227678 3.225276 6 7 8 9 10 6 C 0.000000 7 H 1.086866 0.000000 8 C 1.514740 2.157953 0.000000 9 H 2.116672 2.579174 1.088984 0.000000 10 H 2.135807 3.038947 1.090543 1.752523 0.000000 11 C 2.523164 2.670798 1.521513 2.158665 2.154625 12 H 2.783868 2.944503 2.168265 3.068793 2.523411 13 H 2.792374 2.503777 2.163617 2.501687 3.063125 14 H 3.466925 3.701377 2.161677 2.508018 2.483324 15 C 2.548123 3.472792 3.061441 3.197655 2.806547 16 H 2.762275 3.747100 3.328961 3.769481 2.877940 17 H 2.836978 3.815694 2.776162 2.726979 2.333974 18 H 3.485755 4.287038 4.083094 4.067006 3.855645 19 O 2.417461 2.718423 2.957171 2.513567 3.434326 20 O 2.801037 2.513487 3.439453 2.967761 4.236569 21 H 3.582720 3.292185 4.346259 3.868627 5.075113 22 O 1.457004 2.041117 2.391786 3.317810 2.550196 23 O 2.306054 2.287354 3.415361 4.299743 3.768523 11 12 13 14 15 11 C 0.000000 12 H 1.088913 0.000000 13 H 1.089699 1.762286 0.000000 14 H 1.088310 1.760950 1.761530 0.000000 15 C 4.532818 4.832310 5.075599 5.142647 0.000000 16 H 4.646638 4.704502 5.307706 5.281411 1.087947 17 H 4.265376 4.703928 4.905694 4.666051 1.087185 18 H 5.574583 5.906590 6.052742 6.172723 1.087890 19 O 4.273330 4.927731 4.341575 4.927204 2.308734 20 O 4.381398 5.075815 4.088668 5.106582 3.617691 21 H 5.332258 5.992166 5.024600 6.064839 4.005921 22 O 3.001971 2.702948 3.467620 3.948705 2.975575 23 O 3.659236 3.180768 3.839428 4.690875 4.039168 16 17 18 19 20 16 H 0.000000 17 H 1.769716 0.000000 18 H 1.767626 1.764947 0.000000 19 O 3.272731 2.495574 2.602155 0.000000 20 O 4.459609 3.853959 3.929472 1.427426 0.000000 21 H 4.883056 4.354945 4.071676 1.873543 0.960114 22 O 2.616806 3.436939 3.921231 3.678613 4.138819 23 O 3.671192 4.642477 4.853584 4.434777 4.563000 21 22 23 21 H 0.000000 22 O 4.816000 0.000000 23 O 5.149443 1.300722 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.519788 1.169760 -1.524867 2 6 0 -1.645065 1.286843 -0.450966 3 1 0 -1.227006 2.249856 -0.168163 4 1 0 -2.707507 1.290247 -0.210368 5 6 0 -0.957450 0.164777 0.311036 6 6 0 0.517752 0.018811 -0.122305 7 1 0 0.557437 -0.097415 -1.202210 8 6 0 1.295720 -1.080267 0.571402 9 1 0 0.681087 -1.979108 0.557358 10 1 0 1.440169 -0.808129 1.617519 11 6 0 2.640456 -1.344790 -0.089443 12 1 0 3.261619 -0.450429 -0.091860 13 1 0 2.508044 -1.665116 -1.122546 14 1 0 3.181832 -2.127927 0.437840 15 6 0 -1.105648 0.357004 1.812411 16 1 0 -0.531465 1.224602 2.130555 17 1 0 -0.754507 -0.516433 2.356265 18 1 0 -2.151652 0.521158 2.062281 19 8 0 -1.621479 -1.087554 0.086889 20 8 0 -1.570237 -1.432169 -1.297365 21 1 0 -2.484295 -1.304450 -1.561950 22 8 0 1.197107 1.274948 0.166585 23 8 0 1.403540 2.004665 -0.890192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5188355 1.0752917 0.8747896 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3237340204 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3075489939 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.22D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.004962 -0.001434 0.005124 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) = -537.183003922 A.U. after 15 cycles NFock= 15 Conv=0.79D-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 -0.000041086 0.000052097 -0.000706788 2 6 0.000063703 0.000027952 -0.000373358 3 1 0.000158357 0.000634125 0.000051810 4 1 -0.000506732 -0.000021302 0.000099372 5 6 -0.000750051 -0.000383817 -0.000299985 6 6 0.000077585 0.000813261 -0.000394598 7 1 -0.000159316 -0.000412738 -0.001031717 8 6 0.000023657 0.000036835 0.000238385 9 1 -0.000399889 -0.000374727 0.000029832 10 1 0.000027611 0.000064626 0.000731035 11 6 -0.000007554 -0.000020024 0.000028667 12 1 0.000459464 0.000455156 -0.000040473 13 1 0.000026784 -0.000225158 -0.000628586 14 1 0.000348736 -0.000404924 0.000262895 15 6 -0.000080438 -0.000261181 0.000029541 16 1 0.000306443 0.000345375 0.000085439 17 1 0.000193315 -0.000536044 0.000471038 18 1 -0.000542091 0.000075016 0.000273840 19 8 0.000099405 -0.000688766 -0.000445165 20 8 0.002471494 0.000444187 0.001498005 21 1 -0.001737099 0.000693846 -0.000174230 22 8 0.000005942 -0.000658757 0.000967071 23 8 -0.000038241 0.000344961 -0.000672030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471494 RMS 0.000568112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002743488 RMS 0.000483501 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.41D-04 DEPred=-3.07D-04 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 8.2318D-01 2.5451D-01 Trust test= 7.85D-01 RLast= 8.48D-02 DXMaxT set to 4.89D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00323 0.00326 0.00347 0.00406 Eigenvalues --- 0.00504 0.00708 0.01044 0.03572 0.03750 Eigenvalues --- 0.04126 0.04837 0.04863 0.05478 0.05531 Eigenvalues --- 0.05538 0.05562 0.05706 0.05711 0.05886 Eigenvalues --- 0.06952 0.07852 0.08295 0.12164 0.15684 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16053 0.16219 Eigenvalues --- 0.16828 0.17159 0.19351 0.21942 0.24084 Eigenvalues --- 0.26763 0.27174 0.29111 0.29241 0.29546 Eigenvalues --- 0.30316 0.34006 0.34053 0.34123 0.34146 Eigenvalues --- 0.34164 0.34226 0.34293 0.34322 0.34377 Eigenvalues --- 0.34386 0.34528 0.35406 0.36272 0.36848 Eigenvalues --- 0.41903 0.53830 0.58693 RFO step: Lambda=-1.11731546D-04 EMin= 2.30900519D-03 Quartic linear search produced a step of -0.16976. Iteration 1 RMS(Cart)= 0.02152514 RMS(Int)= 0.00077821 Iteration 2 RMS(Cart)= 0.00075583 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 0.00069 0.00025 0.00119 0.00143 2.05652 R2 2.05463 0.00064 0.00038 0.00078 0.00116 2.05579 R3 2.05857 0.00052 0.00022 0.00086 0.00108 2.05965 R4 2.87368 0.00113 -0.00045 0.00431 0.00386 2.87755 R5 2.91858 0.00053 -0.00111 0.00423 0.00312 2.92170 R6 2.87402 0.00081 -0.00013 0.00275 0.00262 2.87665 R7 2.71195 -0.00091 0.00023 -0.00222 -0.00198 2.70996 R8 2.05388 0.00107 0.00035 0.00182 0.00217 2.05605 R9 2.86244 0.00087 -0.00026 0.00318 0.00292 2.86537 R10 2.75334 -0.00023 0.00091 -0.00226 -0.00135 2.75199 R11 2.05788 0.00053 0.00030 0.00073 0.00103 2.05891 R12 2.06083 0.00072 0.00030 0.00117 0.00147 2.06230 R13 2.87524 0.00093 0.00008 0.00262 0.00270 2.87794 R14 2.05775 0.00064 0.00027 0.00104 0.00130 2.05905 R15 2.05923 0.00066 0.00030 0.00103 0.00133 2.06057 R16 2.05661 0.00059 0.00033 0.00081 0.00114 2.05775 R17 2.05592 0.00046 0.00030 0.00055 0.00085 2.05677 R18 2.05448 0.00073 0.00035 0.00107 0.00142 2.05590 R19 2.05582 0.00059 0.00026 0.00094 0.00120 2.05702 R20 2.69744 -0.00154 0.00255 -0.00847 -0.00593 2.69152 R21 1.81435 0.00179 0.00066 0.00155 0.00221 1.81656 R22 2.45801 0.00073 0.00173 -0.00246 -0.00072 2.45729 A1 1.88380 -0.00017 0.00054 -0.00171 -0.00117 1.88263 A2 1.90794 -0.00010 -0.00011 -0.00059 -0.00070 1.90724 A3 1.94260 0.00023 -0.00033 0.00195 0.00162 1.94421 A4 1.89103 -0.00006 0.00042 -0.00133 -0.00091 1.89013 A5 1.92767 0.00020 -0.00023 0.00171 0.00147 1.92914 A6 1.90990 -0.00010 -0.00026 -0.00015 -0.00040 1.90949 A7 1.94018 -0.00006 -0.00004 0.00013 0.00009 1.94027 A8 1.93622 0.00021 0.00111 0.00111 0.00221 1.93843 A9 1.93522 0.00007 0.00017 -0.00080 -0.00063 1.93459 A10 1.96276 0.00009 0.00029 0.00081 0.00110 1.96386 A11 1.89195 -0.00032 -0.00115 -0.00227 -0.00342 1.88853 A12 1.79199 0.00001 -0.00048 0.00095 0.00047 1.79246 A13 1.90050 -0.00004 0.00045 -0.00150 -0.00105 1.89945 A14 2.01601 -0.00022 -0.00035 -0.00096 -0.00131 2.01470 A15 1.88415 0.00015 -0.00127 0.00296 0.00169 1.88584 A16 1.93766 0.00013 0.00111 -0.00179 -0.00068 1.93698 A17 1.84645 0.00013 0.00059 0.00150 0.00209 1.84854 A18 1.87054 -0.00011 -0.00055 0.00022 -0.00032 1.87022 A19 1.87875 -0.00016 -0.00039 -0.00034 -0.00074 1.87801 A20 1.90316 -0.00001 0.00010 0.00030 0.00040 1.90356 A21 1.96185 0.00020 -0.00022 0.00152 0.00130 1.96315 A22 1.86827 -0.00002 0.00027 -0.00153 -0.00126 1.86701 A23 1.92808 0.00002 0.00011 -0.00012 -0.00001 1.92808 A24 1.92086 -0.00005 0.00013 0.00003 0.00016 1.92102 A25 1.94157 0.00014 0.00011 0.00055 0.00066 1.94223 A26 1.93423 0.00012 0.00015 0.00037 0.00052 1.93476 A27 1.93299 0.00003 -0.00068 0.00148 0.00080 1.93379 A28 1.88457 -0.00011 0.00019 -0.00078 -0.00058 1.88399 A29 1.88424 -0.00010 0.00017 -0.00107 -0.00090 1.88334 A30 1.88415 -0.00008 0.00006 -0.00068 -0.00062 1.88353 A31 1.91563 -0.00015 -0.00062 0.00045 -0.00017 1.91547 A32 1.93994 0.00015 0.00006 0.00063 0.00069 1.94063 A33 1.91718 0.00020 -0.00006 0.00136 0.00130 1.91849 A34 1.90068 -0.00004 0.00003 -0.00059 -0.00056 1.90012 A35 1.89647 -0.00002 0.00028 -0.00064 -0.00036 1.89611 A36 1.89323 -0.00015 0.00033 -0.00128 -0.00095 1.89228 A37 1.92360 -0.00274 -0.00428 0.00038 -0.00390 1.91970 A38 1.77312 -0.00080 -0.00458 0.00579 0.00121 1.77434 A39 1.97858 -0.00038 -0.00291 0.00517 0.00225 1.98083 D1 0.91698 -0.00017 0.00170 -0.00468 -0.00298 0.91401 D2 3.11478 0.00006 0.00290 -0.00269 0.00022 3.11500 D3 -1.18896 0.00024 0.00306 -0.00135 0.00171 -1.18725 D4 -1.17523 -0.00023 0.00140 -0.00494 -0.00354 -1.17877 D5 1.02258 0.00000 0.00260 -0.00295 -0.00035 1.02223 D6 3.00202 0.00018 0.00276 -0.00161 0.00115 3.00316 D7 3.02765 -0.00022 0.00118 -0.00426 -0.00308 3.02457 D8 -1.05774 0.00001 0.00238 -0.00227 0.00012 -1.05762 D9 0.92170 0.00019 0.00254 -0.00093 0.00161 0.92332 D10 -0.94144 0.00003 0.00066 -0.01621 -0.01555 -0.95698 D11 -3.13507 0.00006 -0.00093 -0.01182 -0.01276 3.13536 D12 1.05541 0.00023 0.00092 -0.01366 -0.01274 1.04267 D13 -3.12443 -0.00027 -0.00100 -0.01839 -0.01940 3.13936 D14 0.96512 -0.00024 -0.00260 -0.01400 -0.01661 0.94851 D15 -1.12758 -0.00006 -0.00074 -0.01585 -0.01659 -1.14417 D16 1.18982 -0.00014 0.00010 -0.01864 -0.01854 1.17128 D17 -1.00382 -0.00011 -0.00150 -0.01425 -0.01575 -1.01957 D18 -3.09652 0.00006 0.00036 -0.01609 -0.01573 -3.11225 D19 -1.19323 -0.00002 0.00140 -0.00582 -0.00442 -1.19765 D20 2.98627 0.00003 0.00173 -0.00578 -0.00405 2.98222 D21 0.89089 -0.00001 0.00132 -0.00549 -0.00417 0.88673 D22 0.99193 0.00013 0.00244 -0.00417 -0.00173 0.99020 D23 -1.11175 0.00018 0.00278 -0.00414 -0.00136 -1.11311 D24 3.07605 0.00014 0.00237 -0.00385 -0.00148 3.07457 D25 3.02172 -0.00020 0.00095 -0.00593 -0.00498 3.01675 D26 0.91804 -0.00015 0.00129 -0.00590 -0.00461 0.91343 D27 -1.17734 -0.00019 0.00088 -0.00560 -0.00473 -1.18207 D28 1.07811 -0.00011 0.00095 0.00096 0.00191 1.08002 D29 -1.05618 0.00014 0.00164 0.00281 0.00445 -1.05173 D30 -3.13614 0.00017 0.00205 0.00241 0.00446 -3.13168 D31 0.81799 -0.00008 0.00187 -0.00421 -0.00234 0.81566 D32 -1.20303 0.00003 0.00170 -0.00237 -0.00067 -1.20370 D33 2.94515 -0.00004 0.00161 -0.00363 -0.00203 2.94312 D34 -1.35647 0.00004 0.00059 0.00011 0.00071 -1.35576 D35 2.90569 0.00015 0.00043 0.00195 0.00238 2.90807 D36 0.77069 0.00009 0.00033 0.00069 0.00102 0.77171 D37 2.91812 -0.00011 -0.00037 -0.00087 -0.00124 2.91687 D38 0.89710 0.00000 -0.00054 0.00096 0.00042 0.89752 D39 -1.23791 -0.00007 -0.00064 -0.00030 -0.00094 -1.23884 D40 -1.80691 -0.00003 -0.00283 0.01281 0.00997 -1.79693 D41 0.22545 0.00005 -0.00262 0.01325 0.01063 0.23608 D42 2.29415 0.00021 -0.00131 0.01205 0.01074 2.30488 D43 1.03205 0.00006 0.00113 -0.00204 -0.00090 1.03115 D44 -1.06483 0.00003 0.00071 -0.00167 -0.00096 -1.06579 D45 3.12768 0.00004 0.00097 -0.00203 -0.00106 3.12662 D46 3.13092 0.00001 0.00056 -0.00154 -0.00097 3.12995 D47 1.03404 -0.00002 0.00014 -0.00117 -0.00103 1.03301 D48 -1.05664 -0.00001 0.00040 -0.00153 -0.00113 -1.05777 D49 -1.09291 -0.00003 0.00106 -0.00348 -0.00242 -1.09533 D50 3.09340 -0.00006 0.00063 -0.00311 -0.00248 3.09092 D51 1.00272 -0.00005 0.00089 -0.00347 -0.00258 1.00014 D52 -1.90097 0.00063 0.00202 0.09563 0.09765 -1.80332 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.166463 0.001800 NO RMS Displacement 0.021648 0.001200 NO Predicted change in Energy=-6.683431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.527177 1.152510 -1.535851 2 6 0 -1.654456 1.274613 -0.461977 3 1 0 -1.239969 2.241418 -0.184544 4 1 0 -2.718007 1.277191 -0.223691 5 6 0 -0.965798 0.157006 0.309655 6 6 0 0.511156 0.007946 -0.122559 7 1 0 0.549079 -0.132332 -1.200825 8 6 0 1.293079 -1.075848 0.593759 9 1 0 0.679156 -1.975924 0.599525 10 1 0 1.437672 -0.782192 1.634838 11 6 0 2.638989 -1.353349 -0.062648 12 1 0 3.259674 -0.458118 -0.086001 13 1 0 2.506776 -1.697343 -1.088890 14 1 0 3.183010 -2.123854 0.481503 15 6 0 -1.116668 0.355425 1.811365 16 1 0 -0.540721 1.223205 2.127357 17 1 0 -0.768331 -0.516923 2.360250 18 1 0 -2.163070 0.523017 2.060059 19 8 0 -1.625788 -1.096953 0.089436 20 8 0 -1.563623 -1.444185 -1.290479 21 1 0 -2.454195 -1.232972 -1.584310 22 8 0 1.187755 1.270527 0.139890 23 8 0 1.381737 1.986483 -0.928129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088263 0.000000 3 H 1.759045 1.087879 0.000000 4 H 1.776341 1.089921 1.765181 0.000000 5 C 2.170730 1.522732 2.159671 2.146977 0.000000 6 C 2.731707 2.531705 2.838781 3.471125 1.546099 7 H 2.464528 2.716792 3.141370 3.689905 2.158730 8 C 4.177878 3.914998 4.245744 4.721634 2.589047 9 H 4.383473 4.139870 4.699338 4.775056 2.709112 10 H 4.752543 4.264778 4.429687 4.996484 2.900839 11 C 5.080019 5.049685 5.289946 5.970183 3.926101 12 H 5.254535 5.224213 5.248238 6.225989 4.288302 13 H 4.959256 5.151835 5.510878 6.074108 4.177715 14 H 6.081951 5.986719 6.249956 6.847365 4.737558 15 C 3.465216 2.510420 2.748787 2.748708 1.522257 16 H 3.794362 2.819166 2.621181 3.204827 2.149770 17 H 4.306096 3.458292 3.782442 3.700924 2.167514 18 H 3.705562 2.680344 2.973762 2.468248 2.152054 19 O 2.776935 2.434996 3.371742 2.632024 1.434049 20 O 2.608517 2.843682 3.861543 3.142694 2.341289 21 H 2.559734 2.861328 3.937648 2.867368 2.781091 22 O 3.192630 2.905241 2.634716 3.922654 2.430337 23 O 3.086522 3.153177 2.737015 4.219861 3.223354 6 7 8 9 10 6 C 0.000000 7 H 1.088014 0.000000 8 C 1.516286 2.159697 0.000000 9 H 2.117870 2.580119 1.089528 0.000000 10 H 2.138034 3.041858 1.091323 1.752774 0.000000 11 C 2.526734 2.674706 1.522942 2.160328 2.156581 12 H 2.787993 2.948949 2.170521 3.071280 2.527054 13 H 2.797196 2.508858 2.165784 2.503707 3.065808 14 H 3.471060 3.705938 2.163967 2.510995 2.485245 15 C 2.551591 3.476479 3.055812 3.182566 2.801782 16 H 2.765035 3.755255 3.316684 3.749240 2.859760 17 H 2.841992 3.816378 2.771696 2.706299 2.337315 18 H 3.490072 4.291689 4.080609 4.056613 3.853534 19 O 2.415011 2.706532 2.962190 2.519037 3.445596 20 O 2.788804 2.488474 3.441913 2.980758 4.243051 21 H 3.531275 3.221510 4.337134 3.890887 5.070773 22 O 1.456288 2.042899 2.392189 3.318039 2.551663 23 O 2.306829 2.292827 3.420800 4.304418 3.773259 11 12 13 14 15 11 C 0.000000 12 H 1.089603 0.000000 13 H 1.090405 1.763043 0.000000 14 H 1.088915 1.761423 1.762196 0.000000 15 C 4.531754 4.838824 5.074907 5.138344 0.000000 16 H 4.641693 4.708376 5.306702 5.270466 1.088397 17 H 4.263787 4.713007 4.900641 4.661010 1.087936 18 H 5.575518 5.913912 6.054200 6.170764 1.088528 19 O 4.275183 4.930176 4.339010 4.932827 2.309469 20 O 4.379242 5.068263 4.083243 5.111985 3.613835 21 H 5.316998 5.957653 5.007226 6.069541 3.980276 22 O 3.005300 2.707784 3.472459 3.952159 2.990252 23 O 3.672086 3.195607 3.855144 4.703882 4.050581 16 17 18 19 20 16 H 0.000000 17 H 1.770337 0.000000 18 H 1.768278 1.765470 0.000000 19 O 3.273168 2.495649 2.606977 0.000000 20 O 4.454537 3.849692 3.931326 1.424289 0.000000 21 H 4.844652 4.349071 4.055820 1.872481 0.961284 22 O 2.634368 3.457058 3.933681 3.677436 4.121370 23 O 3.689774 4.658677 4.861754 4.425859 4.536069 21 22 23 21 H 0.000000 22 O 4.743856 0.000000 23 O 5.050726 1.300340 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.534456 1.184745 -1.500883 2 6 0 -1.661071 1.277450 -0.423994 3 1 0 -1.255406 2.240608 -0.121925 4 1 0 -2.724190 1.263538 -0.184178 5 6 0 -0.960406 0.146707 0.317086 6 6 0 0.517172 0.023257 -0.121030 7 1 0 0.554601 -0.088363 -1.202656 8 6 0 1.310677 -1.071340 0.565505 9 1 0 0.705429 -1.977133 0.548576 10 1 0 1.454220 -0.803669 1.613711 11 6 0 2.658067 -1.318573 -0.099902 12 1 0 3.270094 -0.417098 -0.100689 13 1 0 2.527412 -1.636831 -1.134612 14 1 0 3.210382 -2.097785 0.423081 15 6 0 -1.110613 0.304267 1.823697 16 1 0 -0.542482 1.168984 2.161483 17 1 0 -0.752987 -0.578759 2.349029 18 1 0 -2.158149 0.455197 2.078217 19 8 0 -1.608709 -1.107357 0.065043 20 8 0 -1.545566 -1.417716 -1.323586 21 1 0 -2.438624 -1.207472 -1.610487 22 8 0 1.182071 1.284993 0.173430 23 8 0 1.367354 2.030509 -0.875742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5159976 1.0755492 0.8773232 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3788508208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3626234789 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.007807 0.000144 -0.005626 Ang= -1.10 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) = -537.183054225 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 0.000185213 0.000136372 -0.000257950 2 6 0.000119266 -0.000143050 0.000185480 3 1 0.000050335 0.000153798 -0.000022658 4 1 -0.000228338 -0.000055522 0.000130911 5 6 0.000283108 0.000158827 0.000441848 6 6 0.000098019 0.000458341 -0.000617951 7 1 -0.000137092 -0.000120117 -0.000159231 8 6 0.000096422 0.000186000 0.000183917 9 1 -0.000169534 -0.000140568 -0.000062483 10 1 0.000044875 0.000062016 0.000178996 11 6 -0.000189143 0.000128492 -0.000061537 12 1 0.000099182 0.000162388 0.000010782 13 1 -0.000021155 -0.000071602 -0.000179995 14 1 0.000022495 -0.000139284 0.000155081 15 6 -0.000021269 0.000096940 -0.000305907 16 1 0.000170275 0.000194259 0.000026238 17 1 0.000072573 -0.000177136 0.000013166 18 1 -0.000179861 0.000030662 0.000039346 19 8 0.000069361 -0.000274474 -0.000105529 20 8 0.000532385 -0.000258294 0.000171504 21 1 -0.000875815 -0.000014826 -0.000410789 22 8 0.000114445 -0.000646525 0.001726665 23 8 -0.000135747 0.000273304 -0.001079905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726665 RMS 0.000338621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144916 RMS 0.000229619 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.03D-05 DEPred=-6.68D-05 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.2318D-01 3.3722D-01 Trust test= 7.53D-01 RLast= 1.12D-01 DXMaxT set to 4.89D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00321 0.00325 0.00342 0.00406 Eigenvalues --- 0.00621 0.00730 0.01093 0.03560 0.03763 Eigenvalues --- 0.04170 0.04788 0.04904 0.05474 0.05522 Eigenvalues --- 0.05530 0.05556 0.05695 0.05704 0.05932 Eigenvalues --- 0.06904 0.07841 0.08305 0.12170 0.15082 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16131 0.16199 Eigenvalues --- 0.16831 0.17112 0.19327 0.21946 0.25251 Eigenvalues --- 0.26273 0.27859 0.29116 0.29281 0.29558 Eigenvalues --- 0.32144 0.34005 0.34049 0.34111 0.34145 Eigenvalues --- 0.34162 0.34191 0.34293 0.34301 0.34380 Eigenvalues --- 0.34388 0.34458 0.34760 0.36138 0.36411 Eigenvalues --- 0.43059 0.52622 0.59303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.09237235D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77598 0.22402 Iteration 1 RMS(Cart)= 0.00627626 RMS(Int)= 0.00008076 Iteration 2 RMS(Cart)= 0.00007945 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00026 -0.00032 0.00109 0.00077 2.05729 R2 2.05579 0.00015 -0.00026 0.00078 0.00052 2.05632 R3 2.05965 0.00025 -0.00024 0.00093 0.00069 2.06034 R4 2.87755 -0.00001 -0.00087 0.00127 0.00040 2.87795 R5 2.92170 -0.00021 -0.00070 0.00030 -0.00040 2.92130 R6 2.87665 -0.00021 -0.00059 0.00036 -0.00022 2.87643 R7 2.70996 0.00066 0.00044 0.00041 0.00086 2.71082 R8 2.05605 0.00017 -0.00049 0.00121 0.00072 2.05677 R9 2.86537 -0.00009 -0.00065 0.00075 0.00009 2.86546 R10 2.75199 -0.00022 0.00030 -0.00089 -0.00059 2.75140 R11 2.05891 0.00021 -0.00023 0.00084 0.00061 2.05952 R12 2.06230 0.00019 -0.00033 0.00098 0.00065 2.06295 R13 2.87794 -0.00006 -0.00060 0.00080 0.00020 2.87814 R14 2.05905 0.00019 -0.00029 0.00090 0.00061 2.05966 R15 2.06057 0.00019 -0.00030 0.00093 0.00063 2.06119 R16 2.05775 0.00019 -0.00026 0.00084 0.00058 2.05833 R17 2.05677 0.00025 -0.00019 0.00086 0.00067 2.05745 R18 2.05590 0.00017 -0.00032 0.00092 0.00060 2.05650 R19 2.05702 0.00019 -0.00027 0.00085 0.00058 2.05760 R20 2.69152 0.00028 0.00133 -0.00142 -0.00009 2.69143 R21 1.81656 0.00093 -0.00050 0.00215 0.00165 1.81821 R22 2.45729 0.00102 0.00016 0.00111 0.00128 2.45856 A1 1.88263 -0.00013 0.00026 -0.00125 -0.00099 1.88164 A2 1.90724 0.00009 0.00016 0.00056 0.00071 1.90795 A3 1.94421 0.00009 -0.00036 0.00098 0.00062 1.94483 A4 1.89013 0.00003 0.00020 -0.00022 -0.00001 1.89011 A5 1.92914 0.00005 -0.00033 0.00050 0.00017 1.92931 A6 1.90949 -0.00013 0.00009 -0.00060 -0.00051 1.90898 A7 1.94027 0.00002 -0.00002 -0.00013 -0.00015 1.94012 A8 1.93843 -0.00006 -0.00050 0.00036 -0.00013 1.93830 A9 1.93459 0.00007 0.00014 0.00079 0.00093 1.93552 A10 1.96386 -0.00005 -0.00025 -0.00037 -0.00061 1.96325 A11 1.88853 0.00001 0.00077 -0.00099 -0.00022 1.88831 A12 1.79246 0.00002 -0.00011 0.00036 0.00026 1.79272 A13 1.89945 -0.00004 0.00024 -0.00039 -0.00015 1.89930 A14 2.01470 -0.00014 0.00029 -0.00180 -0.00151 2.01319 A15 1.88584 0.00009 -0.00038 0.00009 -0.00029 1.88555 A16 1.93698 0.00013 0.00015 0.00093 0.00108 1.93806 A17 1.84854 0.00012 -0.00047 0.00292 0.00245 1.85099 A18 1.87022 -0.00013 0.00007 -0.00135 -0.00128 1.86894 A19 1.87801 -0.00003 0.00017 -0.00088 -0.00071 1.87730 A20 1.90356 0.00005 -0.00009 0.00042 0.00034 1.90390 A21 1.96315 -0.00008 -0.00029 0.00004 -0.00025 1.96290 A22 1.86701 0.00001 0.00028 -0.00005 0.00023 1.86724 A23 1.92808 0.00005 0.00000 0.00012 0.00012 1.92820 A24 1.92102 0.00002 -0.00004 0.00031 0.00028 1.92130 A25 1.94223 0.00000 -0.00015 0.00030 0.00015 1.94238 A26 1.93476 0.00003 -0.00012 0.00042 0.00030 1.93506 A27 1.93379 -0.00014 -0.00018 -0.00054 -0.00072 1.93306 A28 1.88399 0.00001 0.00013 0.00004 0.00017 1.88416 A29 1.88334 0.00006 0.00020 -0.00015 0.00005 1.88339 A30 1.88353 0.00005 0.00014 -0.00007 0.00006 1.88360 A31 1.91547 -0.00006 0.00004 -0.00048 -0.00044 1.91503 A32 1.94063 -0.00012 -0.00016 -0.00034 -0.00049 1.94014 A33 1.91849 0.00004 -0.00029 0.00071 0.00042 1.91890 A34 1.90012 0.00007 0.00013 -0.00005 0.00007 1.90019 A35 1.89611 0.00003 0.00008 0.00022 0.00030 1.89641 A36 1.89228 0.00004 0.00021 -0.00005 0.00016 1.89244 A37 1.91970 0.00096 0.00087 0.00038 0.00126 1.92096 A38 1.77434 0.00032 -0.00027 0.00101 0.00074 1.77508 A39 1.98083 -0.00114 -0.00051 -0.00303 -0.00353 1.97730 D1 0.91401 -0.00003 0.00067 -0.00752 -0.00685 0.90716 D2 3.11500 -0.00012 -0.00005 -0.00783 -0.00788 3.10712 D3 -1.18725 -0.00010 -0.00038 -0.00671 -0.00710 -1.19435 D4 -1.17877 0.00004 0.00079 -0.00692 -0.00613 -1.18489 D5 1.02223 -0.00006 0.00008 -0.00723 -0.00715 1.01507 D6 3.00316 -0.00003 -0.00026 -0.00612 -0.00637 2.99679 D7 3.02457 0.00006 0.00069 -0.00659 -0.00590 3.01868 D8 -1.05762 -0.00004 -0.00003 -0.00690 -0.00692 -1.06454 D9 0.92332 -0.00001 -0.00036 -0.00578 -0.00614 0.91717 D10 -0.95698 -0.00010 0.00348 -0.00400 -0.00052 -0.95750 D11 3.13536 -0.00013 0.00286 -0.00356 -0.00070 3.13465 D12 1.04267 0.00006 0.00285 -0.00072 0.00213 1.04480 D13 3.13936 0.00001 0.00434 -0.00409 0.00025 3.13961 D14 0.94851 -0.00003 0.00372 -0.00365 0.00007 0.94858 D15 -1.14417 0.00017 0.00372 -0.00081 0.00290 -1.14127 D16 1.17128 0.00001 0.00415 -0.00376 0.00040 1.17168 D17 -1.01957 -0.00003 0.00353 -0.00332 0.00021 -1.01935 D18 -3.11225 0.00017 0.00352 -0.00048 0.00305 -3.10920 D19 -1.19765 0.00002 0.00099 -0.00261 -0.00162 -1.19927 D20 2.98222 0.00005 0.00091 -0.00201 -0.00110 2.98112 D21 0.88673 0.00004 0.00093 -0.00220 -0.00127 0.88546 D22 0.99020 -0.00004 0.00039 -0.00279 -0.00240 0.98780 D23 -1.11311 -0.00001 0.00031 -0.00219 -0.00188 -1.11500 D24 3.07457 -0.00002 0.00033 -0.00238 -0.00204 3.07253 D25 3.01675 -0.00005 0.00112 -0.00391 -0.00279 3.01395 D26 0.91343 -0.00002 0.00103 -0.00331 -0.00227 0.91116 D27 -1.18207 -0.00002 0.00106 -0.00349 -0.00243 -1.18450 D28 1.08002 -0.00007 -0.00043 -0.00590 -0.00633 1.07369 D29 -1.05173 -0.00014 -0.00100 -0.00559 -0.00658 -1.05831 D30 -3.13168 -0.00010 -0.00100 -0.00491 -0.00591 -3.13759 D31 0.81566 0.00001 0.00052 -0.00052 0.00001 0.81566 D32 -1.20370 0.00000 0.00015 -0.00021 -0.00006 -1.20375 D33 2.94312 0.00000 0.00045 -0.00093 -0.00048 2.94264 D34 -1.35576 0.00007 -0.00016 0.00066 0.00050 -1.35527 D35 2.90807 0.00005 -0.00053 0.00097 0.00043 2.90850 D36 0.77171 0.00005 -0.00023 0.00024 0.00001 0.77172 D37 2.91687 -0.00006 0.00028 -0.00253 -0.00226 2.91462 D38 0.89752 -0.00008 -0.00009 -0.00223 -0.00232 0.89520 D39 -1.23884 -0.00008 0.00021 -0.00295 -0.00274 -1.24158 D40 -1.79693 -0.00001 -0.00223 0.00957 0.00734 -1.78960 D41 0.23608 0.00004 -0.00238 0.01064 0.00826 0.24434 D42 2.30488 0.00018 -0.00241 0.01253 0.01012 2.31501 D43 1.03115 0.00004 0.00020 0.00010 0.00030 1.03145 D44 -1.06579 0.00001 0.00022 -0.00043 -0.00022 -1.06601 D45 3.12662 0.00002 0.00024 -0.00026 -0.00002 3.12660 D46 3.12995 -0.00002 0.00022 -0.00091 -0.00069 3.12926 D47 1.03301 -0.00006 0.00023 -0.00144 -0.00121 1.03180 D48 -1.05777 -0.00004 0.00025 -0.00126 -0.00101 -1.05878 D49 -1.09533 0.00003 0.00054 -0.00070 -0.00016 -1.09549 D50 3.09092 0.00000 0.00056 -0.00123 -0.00068 3.09024 D51 1.00014 0.00001 0.00058 -0.00106 -0.00048 0.99966 D52 -1.80332 -0.00032 -0.02188 -0.00632 -0.02820 -1.83152 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.040835 0.001800 NO RMS Displacement 0.006266 0.001200 NO Predicted change in Energy=-1.492285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.518836 1.160206 -1.536908 2 6 0 -1.652225 1.276701 -0.462738 3 1 0 -1.242094 2.243960 -0.179392 4 1 0 -2.717214 1.274832 -0.229245 5 6 0 -0.964003 0.157929 0.308016 6 6 0 0.512956 0.009479 -0.123632 7 1 0 0.551206 -0.129991 -1.202378 8 6 0 1.292995 -1.075143 0.593591 9 1 0 0.677573 -1.974596 0.597934 10 1 0 1.436655 -0.782000 1.635305 11 6 0 2.639323 -1.353867 -0.061685 12 1 0 3.261268 -0.459100 -0.084251 13 1 0 2.507977 -1.698027 -1.088334 14 1 0 3.181719 -2.125160 0.483586 15 6 0 -1.114576 0.355438 1.809757 16 1 0 -0.536419 1.222043 2.126164 17 1 0 -0.767512 -0.518415 2.357685 18 1 0 -2.160864 0.524859 2.059036 19 8 0 -1.623495 -1.096647 0.086864 20 8 0 -1.569047 -1.440481 -1.294178 21 1 0 -2.469632 -1.254581 -1.577258 22 8 0 1.189592 1.270690 0.143545 23 8 0 1.374930 1.991220 -0.923754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088671 0.000000 3 H 1.758965 1.088156 0.000000 4 H 1.777422 1.090286 1.765694 0.000000 5 C 2.171669 1.522945 2.160192 2.147061 0.000000 6 C 2.729414 2.531571 2.841868 3.470773 1.545886 7 H 2.462031 2.716792 3.146120 3.688236 2.158714 8 C 4.176387 3.914246 4.247425 4.720298 2.587674 9 H 4.382779 4.138106 4.699529 4.771539 2.706748 10 H 4.750792 4.263943 4.430040 4.996171 2.899710 11 C 5.078103 5.049565 5.293733 5.969138 3.925068 12 H 5.251834 5.224813 5.253175 6.226539 4.288066 13 H 4.958421 5.152442 5.516201 6.072771 4.177201 14 H 6.080399 5.986251 6.252909 6.845837 4.736067 15 C 3.465724 2.510383 2.745813 2.751593 1.522139 16 H 3.793028 2.819649 2.618755 3.210390 2.149611 17 H 4.306984 3.458315 3.780569 3.702604 2.167300 18 H 3.707651 2.680172 2.968166 2.471480 2.152483 19 O 2.782261 2.436322 3.372835 2.630600 1.434502 20 O 2.612472 2.842761 3.863257 3.134532 2.342652 21 H 2.595542 2.884041 3.962407 2.876867 2.795776 22 O 3.189312 2.905777 2.639060 3.924553 2.429662 23 O 3.072527 3.144319 2.732538 4.212029 3.216958 6 7 8 9 10 6 C 0.000000 7 H 1.088397 0.000000 8 C 1.516336 2.160803 0.000000 9 H 2.117620 2.580632 1.089853 0.000000 10 H 2.138578 3.043284 1.091668 1.753462 0.000000 11 C 2.526655 2.675683 1.523047 2.160755 2.157131 12 H 2.788250 2.950077 2.170962 3.072065 2.527914 13 H 2.797559 2.510119 2.166342 2.504071 3.066765 14 H 3.470979 3.707124 2.163774 2.511273 2.485113 15 C 2.550792 3.476122 3.053198 3.179524 2.798745 16 H 2.762803 3.753681 3.312491 3.745366 2.854847 17 H 2.841690 3.816273 2.769054 2.702861 2.334451 18 H 3.489838 4.291966 4.078808 4.054482 3.850918 19 O 2.415004 2.706639 2.960261 2.515334 3.444007 20 O 2.794155 2.494251 3.447960 2.985409 4.248495 21 H 3.550593 3.245104 4.347660 3.892915 5.079662 22 O 1.455978 2.044738 2.390850 3.316703 2.549495 23 O 2.304450 2.292528 3.422226 4.304595 3.774035 11 12 13 14 15 11 C 0.000000 12 H 1.089923 0.000000 13 H 1.090737 1.763681 0.000000 14 H 1.089223 1.761965 1.762754 0.000000 15 C 4.529434 4.837225 5.073316 5.135197 0.000000 16 H 4.637600 4.704742 5.303599 5.265585 1.088753 17 H 4.261203 4.711436 4.898506 4.657285 1.088254 18 H 5.573945 5.912814 6.053531 6.168293 1.088836 19 O 4.273154 4.929164 4.337258 4.930042 2.309958 20 O 4.385991 5.075330 4.090333 5.118497 3.614731 21 H 5.329938 5.975372 5.021183 6.078055 3.987506 22 O 3.005351 2.708488 3.474039 3.951708 2.987162 23 O 3.678513 3.204232 3.862826 4.710592 4.042957 16 17 18 19 20 16 H 0.000000 17 H 1.770932 0.000000 18 H 1.769010 1.766081 0.000000 19 O 3.273653 2.494731 2.609120 0.000000 20 O 4.455794 3.850814 3.931520 1.424242 0.000000 21 H 4.856574 4.350049 4.060096 1.873551 0.962157 22 O 2.629117 3.454499 3.930766 3.677085 4.126449 23 O 3.680609 4.653618 4.852740 4.421178 4.536605 21 22 23 21 H 0.000000 22 O 4.767397 0.000000 23 O 5.073750 1.301015 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.529830 1.189011 -1.499711 2 6 0 -1.659584 1.278020 -0.422471 3 1 0 -1.257286 2.241925 -0.117304 4 1 0 -2.723473 1.260379 -0.184663 5 6 0 -0.957539 0.147358 0.317867 6 6 0 0.518835 0.023463 -0.123421 7 1 0 0.553650 -0.089303 -1.205401 8 6 0 1.312136 -1.070886 0.563853 9 1 0 0.705187 -1.975964 0.548797 10 1 0 1.457620 -0.801875 1.611807 11 6 0 2.658123 -1.320798 -0.103631 12 1 0 3.271559 -0.419900 -0.106933 13 1 0 2.525497 -1.641060 -1.137821 14 1 0 3.210107 -2.099984 0.420383 15 6 0 -1.103357 0.306771 1.824595 16 1 0 -0.531954 1.170840 2.159657 17 1 0 -0.745724 -0.576854 2.349576 18 1 0 -2.150080 0.460153 2.082290 19 8 0 -1.606222 -1.107640 0.068897 20 8 0 -1.554624 -1.417179 -1.320342 21 1 0 -2.458145 -1.232968 -1.595048 22 8 0 1.184800 1.284135 0.171650 23 8 0 1.358694 2.032188 -0.878502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5151451 1.0761270 0.8771956 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3480338680 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3318169145 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.23D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000383 -0.001234 0.000075 Ang= 0.15 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) = -537.183069209 A.U. after 15 cycles NFock= 15 Conv=0.30D-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 0.000012492 0.000005606 0.000068133 2 6 0.000008935 -0.000109222 -0.000018743 3 1 -0.000004492 -0.000029257 0.000045627 4 1 -0.000002530 -0.000027996 0.000022707 5 6 -0.000014324 0.000190770 0.000006271 6 6 -0.000016045 0.000086770 0.000040704 7 1 0.000010487 0.000021920 0.000097714 8 6 0.000043588 -0.000048311 0.000049330 9 1 0.000026594 -0.000012278 -0.000016727 10 1 0.000023101 0.000017346 -0.000077666 11 6 -0.000044818 0.000029983 -0.000007256 12 1 -0.000025944 -0.000007852 0.000011738 13 1 -0.000010384 0.000005777 0.000032372 14 1 -0.000016010 -0.000000630 0.000009974 15 6 -0.000063322 0.000018782 -0.000092478 16 1 0.000017417 -0.000009457 -0.000011983 17 1 -0.000029864 0.000013902 -0.000027338 18 1 0.000023613 0.000007676 -0.000021528 19 8 -0.000126767 -0.000076119 0.000230803 20 8 0.000062404 -0.000045905 -0.000300176 21 1 0.000017591 0.000032136 0.000075287 22 8 0.000050712 -0.000505346 0.000397462 23 8 0.000057568 0.000441705 -0.000514226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514226 RMS 0.000130279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675314 RMS 0.000082959 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-05 DEPred=-1.49D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 8.2318D-01 1.2272D-01 Trust test= 1.00D+00 RLast= 4.09D-02 DXMaxT set to 4.89D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00291 0.00323 0.00337 0.00405 Eigenvalues --- 0.00594 0.00694 0.01090 0.03572 0.03765 Eigenvalues --- 0.04196 0.04847 0.05120 0.05471 0.05527 Eigenvalues --- 0.05535 0.05563 0.05689 0.05709 0.05931 Eigenvalues --- 0.07023 0.07838 0.08328 0.12186 0.15482 Eigenvalues --- 0.15952 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.16111 0.16250 Eigenvalues --- 0.16812 0.16964 0.19324 0.21949 0.25884 Eigenvalues --- 0.27031 0.29105 0.29233 0.29354 0.30019 Eigenvalues --- 0.32478 0.33978 0.34046 0.34114 0.34144 Eigenvalues --- 0.34161 0.34194 0.34296 0.34300 0.34379 Eigenvalues --- 0.34409 0.34497 0.35501 0.36611 0.36845 Eigenvalues --- 0.43256 0.52200 0.58514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.41457274D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04666 -0.02854 -0.01812 Iteration 1 RMS(Cart)= 0.00344579 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 -0.00007 0.00006 -0.00005 0.00001 2.05730 R2 2.05632 -0.00002 0.00005 0.00005 0.00009 2.05641 R3 2.06034 0.00001 0.00005 0.00016 0.00021 2.06055 R4 2.87795 -0.00018 0.00009 -0.00050 -0.00041 2.87754 R5 2.92130 0.00009 0.00004 0.00038 0.00042 2.92172 R6 2.87643 -0.00014 0.00004 -0.00049 -0.00046 2.87597 R7 2.71082 0.00010 0.00000 0.00041 0.00042 2.71123 R8 2.05677 -0.00010 0.00007 -0.00016 -0.00008 2.05669 R9 2.86546 0.00001 0.00006 0.00012 0.00018 2.86564 R10 2.75140 -0.00003 -0.00005 -0.00023 -0.00029 2.75111 R11 2.05952 -0.00001 0.00005 0.00010 0.00015 2.05967 R12 2.06295 -0.00007 0.00006 -0.00008 -0.00002 2.06293 R13 2.87814 -0.00011 0.00006 -0.00032 -0.00026 2.87788 R14 2.05966 -0.00002 0.00005 0.00005 0.00010 2.05976 R15 2.06119 -0.00003 0.00005 0.00003 0.00008 2.06127 R16 2.05833 0.00000 0.00005 0.00010 0.00015 2.05848 R17 2.05745 0.00000 0.00005 0.00012 0.00017 2.05761 R18 2.05650 -0.00003 0.00005 0.00001 0.00006 2.05656 R19 2.05760 -0.00003 0.00005 0.00003 0.00008 2.05768 R20 2.69143 0.00022 -0.00011 0.00044 0.00033 2.69175 R21 1.81821 -0.00003 0.00012 0.00024 0.00036 1.81857 R22 2.45856 0.00068 0.00005 0.00132 0.00136 2.45992 A1 1.88164 0.00003 -0.00007 0.00005 -0.00001 1.88163 A2 1.90795 0.00003 0.00002 0.00039 0.00042 1.90837 A3 1.94483 0.00000 0.00006 0.00027 0.00032 1.94516 A4 1.89011 0.00003 -0.00002 -0.00001 -0.00003 1.89009 A5 1.92931 -0.00005 0.00003 -0.00030 -0.00026 1.92905 A6 1.90898 -0.00004 -0.00003 -0.00040 -0.00043 1.90855 A7 1.94012 0.00005 -0.00001 0.00037 0.00037 1.94049 A8 1.93830 -0.00009 0.00003 -0.00061 -0.00058 1.93772 A9 1.93552 -0.00001 0.00003 -0.00026 -0.00023 1.93529 A10 1.96325 0.00006 -0.00001 0.00052 0.00051 1.96376 A11 1.88831 -0.00004 -0.00007 -0.00026 -0.00034 1.88798 A12 1.79272 0.00003 0.00002 0.00022 0.00024 1.79296 A13 1.89930 -0.00005 -0.00003 -0.00061 -0.00064 1.89867 A14 2.01319 -0.00001 -0.00009 -0.00006 -0.00016 2.01303 A15 1.88555 0.00013 0.00002 0.00124 0.00126 1.88681 A16 1.93806 0.00003 0.00004 -0.00006 -0.00002 1.93804 A17 1.85099 -0.00003 0.00015 -0.00010 0.00005 1.85104 A18 1.86894 -0.00008 -0.00007 -0.00035 -0.00041 1.86852 A19 1.87730 0.00003 -0.00005 0.00024 0.00019 1.87749 A20 1.90390 -0.00001 0.00002 -0.00014 -0.00012 1.90378 A21 1.96290 -0.00001 0.00001 -0.00015 -0.00014 1.96276 A22 1.86724 0.00002 -0.00001 0.00039 0.00037 1.86762 A23 1.92820 -0.00002 0.00001 -0.00009 -0.00008 1.92812 A24 1.92130 -0.00001 0.00002 -0.00021 -0.00020 1.92110 A25 1.94238 -0.00002 0.00002 -0.00009 -0.00007 1.94231 A26 1.93506 -0.00001 0.00002 -0.00001 0.00001 1.93507 A27 1.93306 -0.00002 -0.00002 -0.00023 -0.00025 1.93281 A28 1.88416 0.00002 0.00000 0.00017 0.00017 1.88433 A29 1.88339 0.00002 -0.00001 0.00010 0.00009 1.88348 A30 1.88360 0.00001 -0.00001 0.00008 0.00007 1.88367 A31 1.91503 -0.00002 -0.00002 -0.00014 -0.00017 1.91486 A32 1.94014 -0.00001 -0.00001 -0.00013 -0.00014 1.94000 A33 1.91890 -0.00002 0.00004 -0.00001 0.00003 1.91893 A34 1.90019 0.00001 -0.00001 0.00012 0.00011 1.90030 A35 1.89641 0.00002 0.00001 0.00014 0.00014 1.89656 A36 1.89244 0.00001 -0.00001 0.00004 0.00003 1.89248 A37 1.92096 -0.00016 -0.00001 -0.00022 -0.00023 1.92072 A38 1.77508 -0.00014 0.00006 -0.00049 -0.00043 1.77464 A39 1.97730 0.00013 -0.00012 0.00009 -0.00003 1.97727 D1 0.90716 -0.00004 -0.00037 -0.00494 -0.00531 0.90184 D2 3.10712 0.00001 -0.00036 -0.00444 -0.00480 3.10232 D3 -1.19435 -0.00001 -0.00030 -0.00468 -0.00498 -1.19932 D4 -1.18489 -0.00005 -0.00035 -0.00498 -0.00533 -1.19023 D5 1.01507 0.00000 -0.00034 -0.00448 -0.00482 1.01025 D6 2.99679 -0.00002 -0.00028 -0.00472 -0.00500 2.99179 D7 3.01868 -0.00002 -0.00033 -0.00454 -0.00487 3.01381 D8 -1.06454 0.00002 -0.00032 -0.00404 -0.00436 -1.06890 D9 0.91717 0.00000 -0.00026 -0.00428 -0.00454 0.91264 D10 -0.95750 -0.00002 -0.00031 -0.00205 -0.00235 -0.95985 D11 3.13465 -0.00001 -0.00026 -0.00141 -0.00168 3.13298 D12 1.04480 -0.00001 -0.00013 -0.00183 -0.00196 1.04284 D13 3.13961 0.00002 -0.00034 -0.00192 -0.00226 3.13734 D14 0.94858 0.00002 -0.00030 -0.00129 -0.00159 0.94699 D15 -1.14127 0.00003 -0.00017 -0.00171 -0.00187 -1.14315 D16 1.17168 -0.00003 -0.00032 -0.00231 -0.00263 1.16905 D17 -1.01935 -0.00002 -0.00028 -0.00168 -0.00195 -1.02131 D18 -3.10920 -0.00002 -0.00014 -0.00210 -0.00224 -3.11144 D19 -1.19927 -0.00004 -0.00016 -0.00451 -0.00467 -1.20394 D20 2.98112 -0.00004 -0.00012 -0.00448 -0.00461 2.97651 D21 0.88546 -0.00004 -0.00013 -0.00444 -0.00458 0.88088 D22 0.98780 0.00001 -0.00014 -0.00410 -0.00424 0.98355 D23 -1.11500 0.00000 -0.00011 -0.00407 -0.00418 -1.11918 D24 3.07253 0.00001 -0.00012 -0.00403 -0.00415 3.06838 D25 3.01395 0.00000 -0.00022 -0.00404 -0.00427 3.00969 D26 0.91116 0.00000 -0.00019 -0.00401 -0.00420 0.90696 D27 -1.18450 0.00000 -0.00020 -0.00397 -0.00417 -1.18867 D28 1.07369 0.00004 -0.00026 -0.00133 -0.00159 1.07209 D29 -1.05831 0.00001 -0.00023 -0.00146 -0.00169 -1.06000 D30 -3.13759 -0.00005 -0.00020 -0.00205 -0.00225 -3.13983 D31 0.81566 -0.00004 -0.00004 -0.00141 -0.00145 0.81421 D32 -1.20375 -0.00007 -0.00001 -0.00192 -0.00194 -1.20569 D33 2.94264 -0.00005 -0.00006 -0.00145 -0.00151 2.94113 D34 -1.35527 0.00000 0.00004 -0.00048 -0.00044 -1.35571 D35 2.90850 -0.00003 0.00006 -0.00099 -0.00093 2.90757 D36 0.77172 -0.00001 0.00002 -0.00052 -0.00050 0.77122 D37 2.91462 0.00007 -0.00013 -0.00012 -0.00025 2.91437 D38 0.89520 0.00004 -0.00010 -0.00064 -0.00074 0.89446 D39 -1.24158 0.00006 -0.00014 -0.00016 -0.00031 -1.24189 D40 -1.78960 0.00006 0.00052 0.00972 0.01024 -1.77936 D41 0.24434 0.00006 0.00058 0.00956 0.01013 0.25448 D42 2.31501 0.00004 0.00067 0.00926 0.00993 2.32493 D43 1.03145 -0.00001 0.00000 -0.00044 -0.00044 1.03101 D44 -1.06601 -0.00001 -0.00003 -0.00058 -0.00061 -1.06662 D45 3.12660 -0.00001 -0.00002 -0.00052 -0.00054 3.12606 D46 3.12926 0.00000 -0.00005 -0.00029 -0.00034 3.12891 D47 1.03180 0.00000 -0.00008 -0.00044 -0.00052 1.03129 D48 -1.05878 0.00000 -0.00007 -0.00038 -0.00044 -1.05922 D49 -1.09549 0.00001 -0.00005 0.00000 -0.00005 -1.09554 D50 3.09024 0.00001 -0.00008 -0.00015 -0.00023 3.09001 D51 0.99966 0.00001 -0.00007 -0.00009 -0.00015 0.99951 D52 -1.83152 0.00003 0.00045 0.00257 0.00302 -1.82850 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.016973 0.001800 NO RMS Displacement 0.003444 0.001200 NO Predicted change in Energy=-2.414035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.514281 1.163565 -1.536135 2 6 0 -1.651794 1.276354 -0.462083 3 1 0 -1.245316 2.243897 -0.174289 4 1 0 -2.717601 1.270692 -0.231895 5 6 0 -0.963316 0.157547 0.307965 6 6 0 0.513863 0.009098 -0.123723 7 1 0 0.551308 -0.132391 -1.202189 8 6 0 1.294260 -1.074419 0.594979 9 1 0 0.678583 -1.973776 0.601941 10 1 0 1.439497 -0.778841 1.635774 11 6 0 2.639589 -1.354937 -0.061261 12 1 0 3.261627 -0.460247 -0.086760 13 1 0 2.506885 -1.701755 -1.086885 14 1 0 3.182426 -2.124994 0.485476 15 6 0 -1.114689 0.354729 1.809423 16 1 0 -0.533166 1.218815 2.126855 17 1 0 -0.771772 -0.520973 2.357076 18 1 0 -2.160580 0.528279 2.057712 19 8 0 -1.622677 -1.097178 0.085836 20 8 0 -1.569712 -1.438767 -1.295999 21 1 0 -2.470237 -1.249982 -1.578003 22 8 0 1.191433 1.270210 0.140714 23 8 0 1.365948 1.994423 -0.926796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088677 0.000000 3 H 1.759001 1.088205 0.000000 4 H 1.777779 1.090396 1.765806 0.000000 5 C 2.171712 1.522729 2.159849 2.146638 0.000000 6 C 2.727832 2.531895 2.844572 3.470689 1.546108 7 H 2.461235 2.717716 3.151378 3.687259 2.158406 8 C 4.175897 3.914429 4.248816 4.719990 2.587812 9 H 4.384396 4.138375 4.700286 4.770317 2.706436 10 H 4.749605 4.263908 4.429616 4.997024 2.900589 11 C 5.076685 5.049784 5.296873 5.968461 3.924903 12 H 5.248499 5.224783 5.256671 6.226426 4.288079 13 H 4.957989 5.153069 5.520871 6.071385 4.176711 14 H 6.079521 5.986378 6.255189 6.845117 4.735893 15 C 3.465060 2.509505 2.742468 2.752326 1.521897 16 H 3.792510 2.820858 2.617864 3.215300 2.149344 17 H 4.306515 3.457236 3.778433 3.701228 2.167011 18 H 3.706350 2.677284 2.960217 2.470578 2.152324 19 O 2.784510 2.436128 3.372365 2.628045 1.434724 20 O 2.613976 2.841485 3.863351 3.129080 2.342784 21 H 2.596307 2.880538 3.959550 2.868273 2.794427 22 O 3.184977 2.906431 2.642922 3.926753 2.430830 23 O 3.058976 3.136614 2.728956 4.205003 3.213132 6 7 8 9 10 6 C 0.000000 7 H 1.088352 0.000000 8 C 1.516431 2.160835 0.000000 9 H 2.117902 2.581043 1.089931 0.000000 10 H 2.138569 3.043158 1.091657 1.753759 0.000000 11 C 2.526500 2.675304 1.522908 2.160634 2.156857 12 H 2.787806 2.949152 2.170831 3.072002 2.527604 13 H 2.797649 2.510076 2.166259 2.503760 3.066588 14 H 3.470836 3.706947 2.163531 2.511107 2.484575 15 C 2.551214 3.476009 3.052929 3.177385 2.799822 16 H 2.761301 3.752916 3.308331 3.739831 2.850121 17 H 2.843975 3.817054 2.771241 2.700864 2.340189 18 H 3.490108 4.291594 4.079724 4.054676 3.853200 19 O 2.415070 2.704817 2.961126 2.516065 3.446818 20 O 2.794965 2.492818 3.451215 2.990525 4.252780 21 H 3.550361 3.243452 4.350185 3.897576 5.082948 22 O 1.455826 2.044612 2.390442 3.316502 2.548598 23 O 2.304884 2.294083 3.426183 4.307680 3.776661 11 12 13 14 15 11 C 0.000000 12 H 1.089978 0.000000 13 H 1.090779 1.763868 0.000000 14 H 1.089303 1.762132 1.762897 0.000000 15 C 4.529571 4.838578 5.072822 5.134886 0.000000 16 H 4.634482 4.703168 5.300921 5.261255 1.088842 17 H 4.263945 4.716390 4.899460 4.659555 1.088287 18 H 5.574780 5.914074 6.053658 6.169238 1.088878 19 O 4.272585 4.928681 4.335213 4.930023 2.310159 20 O 4.387461 5.075588 4.090419 5.121267 3.614875 21 H 5.331214 5.975094 5.021657 6.080805 3.985882 22 O 3.004886 2.707753 3.474189 3.950989 2.990133 23 O 3.686397 3.213201 3.871576 4.718442 4.040922 16 17 18 19 20 16 H 0.000000 17 H 1.771100 0.000000 18 H 1.769208 1.766164 0.000000 19 O 3.273624 2.492906 2.611464 0.000000 20 O 4.455682 3.850196 3.932655 1.424415 0.000000 21 H 4.855221 4.347537 4.059128 1.873518 0.962347 22 O 2.630901 3.460458 3.932091 3.677873 4.126333 23 O 3.678721 4.656273 4.846986 4.417612 4.532240 21 22 23 21 H 0.000000 22 O 4.765835 0.000000 23 O 5.066216 1.301736 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.527811 1.192550 -1.494992 2 6 0 -1.661203 1.275408 -0.417700 3 1 0 -1.264044 2.239517 -0.106334 4 1 0 -2.725720 1.251723 -0.182738 5 6 0 -0.956530 0.144462 0.319253 6 6 0 0.520031 0.024030 -0.123143 7 1 0 0.553659 -0.088522 -1.205137 8 6 0 1.315970 -1.069256 0.562984 9 1 0 0.710344 -1.975331 0.549053 10 1 0 1.463115 -0.799635 1.610537 11 6 0 2.661033 -1.317254 -0.106756 12 1 0 3.272980 -0.415284 -0.111511 13 1 0 2.527065 -1.638354 -1.140558 14 1 0 3.215096 -2.095335 0.416871 15 6 0 -1.102582 0.300244 1.826094 16 1 0 -0.529097 1.162119 2.163529 17 1 0 -0.747249 -0.585704 2.348784 18 1 0 -2.149081 0.455442 2.083796 19 8 0 -1.603040 -1.111280 0.067124 20 8 0 -1.553190 -1.415671 -1.323494 21 1 0 -2.457149 -1.229620 -1.596174 22 8 0 1.184891 1.285243 0.171362 23 8 0 1.346036 2.039285 -0.877432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5137174 1.0766341 0.8774377 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3292458169 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3130261668 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000990 -0.000417 -0.001066 Ang= -0.17 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) = -537.183072483 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 -0.000030410 0.000012505 0.000083582 2 6 -0.000020758 -0.000005186 -0.000085005 3 1 -0.000029154 -0.000045786 0.000016770 4 1 0.000056287 -0.000007008 -0.000006146 5 6 0.000015436 0.000115828 -0.000065240 6 6 -0.000091279 0.000019592 0.000022948 7 1 0.000015125 0.000001771 0.000059520 8 6 -0.000032705 0.000015009 0.000032953 9 1 0.000038635 0.000053602 -0.000002286 10 1 -0.000015983 0.000001456 -0.000047593 11 6 0.000044414 -0.000017934 -0.000008807 12 1 -0.000038025 -0.000047359 0.000006578 13 1 0.000003365 0.000017055 0.000057165 14 1 -0.000016507 0.000035168 -0.000035830 15 6 -0.000008392 -0.000012753 0.000018565 16 1 -0.000022389 -0.000045734 -0.000005337 17 1 -0.000003322 0.000033708 -0.000013779 18 1 0.000060219 0.000001345 -0.000009863 19 8 -0.000004490 -0.000016696 0.000138443 20 8 -0.000166930 0.000014065 -0.000213551 21 1 0.000195785 -0.000029036 0.000077920 22 8 0.000083033 -0.000122152 -0.000031220 23 8 -0.000031956 0.000028540 0.000010213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213551 RMS 0.000059743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211692 RMS 0.000038767 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.27D-06 DEPred=-2.41D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.2318D-01 8.3238D-02 Trust test= 1.36D+00 RLast= 2.77D-02 DXMaxT set to 4.89D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00259 0.00323 0.00337 0.00405 Eigenvalues --- 0.00503 0.00685 0.01093 0.03573 0.03785 Eigenvalues --- 0.04182 0.04857 0.05138 0.05473 0.05528 Eigenvalues --- 0.05558 0.05568 0.05673 0.05709 0.05943 Eigenvalues --- 0.07228 0.07840 0.08357 0.12183 0.15111 Eigenvalues --- 0.15881 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16066 0.16190 0.16226 Eigenvalues --- 0.16539 0.17004 0.19343 0.21981 0.25548 Eigenvalues --- 0.27009 0.29099 0.29200 0.29375 0.30551 Eigenvalues --- 0.32418 0.34027 0.34075 0.34126 0.34143 Eigenvalues --- 0.34171 0.34239 0.34294 0.34330 0.34381 Eigenvalues --- 0.34403 0.34615 0.35533 0.36205 0.37586 Eigenvalues --- 0.43101 0.55645 0.63082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.79379384D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43464 -0.39732 -0.02398 -0.01335 Iteration 1 RMS(Cart)= 0.00345372 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 -0.00009 0.00005 -0.00026 -0.00021 2.05709 R2 2.05641 -0.00005 0.00007 -0.00015 -0.00008 2.05633 R3 2.06055 -0.00006 0.00013 -0.00017 -0.00004 2.06051 R4 2.87754 -0.00003 -0.00011 0.00006 -0.00005 2.87749 R5 2.92172 -0.00006 0.00021 -0.00024 -0.00003 2.92169 R6 2.87597 -0.00002 -0.00017 0.00001 -0.00017 2.87580 R7 2.71123 0.00002 0.00019 0.00007 0.00026 2.71150 R8 2.05669 -0.00006 0.00002 -0.00014 -0.00012 2.05657 R9 2.86564 -0.00005 0.00012 -0.00016 -0.00004 2.86560 R10 2.75111 -0.00006 -0.00016 -0.00037 -0.00053 2.75058 R11 2.05967 -0.00007 0.00010 -0.00022 -0.00012 2.05955 R12 2.06293 -0.00005 0.00003 -0.00011 -0.00008 2.06285 R13 2.87788 -0.00001 -0.00007 0.00004 -0.00003 2.87785 R14 2.05976 -0.00006 0.00009 -0.00019 -0.00010 2.05966 R15 2.06127 -0.00006 0.00008 -0.00018 -0.00010 2.06117 R16 2.05848 -0.00005 0.00010 -0.00016 -0.00006 2.05843 R17 2.05761 -0.00005 0.00011 -0.00015 -0.00004 2.05758 R18 2.05656 -0.00004 0.00007 -0.00008 -0.00001 2.05655 R19 2.05768 -0.00006 0.00007 -0.00019 -0.00011 2.05757 R20 2.69175 0.00013 0.00006 0.00019 0.00025 2.69201 R21 1.81857 -0.00021 0.00025 -0.00042 -0.00018 1.81840 R22 2.45992 0.00000 0.00063 -0.00012 0.00051 2.46043 A1 1.88163 0.00001 -0.00006 0.00014 0.00008 1.88171 A2 1.90837 -0.00001 0.00020 -0.00005 0.00015 1.90852 A3 1.94516 0.00003 0.00019 0.00045 0.00064 1.94580 A4 1.89009 0.00000 -0.00002 -0.00021 -0.00023 1.88985 A5 1.92905 -0.00002 -0.00009 -0.00006 -0.00015 1.92891 A6 1.90855 -0.00002 -0.00021 -0.00029 -0.00051 1.90804 A7 1.94049 0.00007 0.00016 0.00080 0.00096 1.94144 A8 1.93772 -0.00001 -0.00023 0.00020 -0.00003 1.93769 A9 1.93529 -0.00002 -0.00007 0.00000 -0.00008 1.93521 A10 1.96376 -0.00004 0.00022 -0.00048 -0.00027 1.96349 A11 1.88798 -0.00004 -0.00020 -0.00062 -0.00082 1.88716 A12 1.79296 0.00003 0.00012 0.00000 0.00012 1.79308 A13 1.89867 0.00000 -0.00030 0.00011 -0.00018 1.89848 A14 2.01303 -0.00005 -0.00014 -0.00050 -0.00065 2.01238 A15 1.88681 0.00009 0.00056 0.00071 0.00127 1.88808 A16 1.93804 0.00003 0.00002 0.00017 0.00019 1.93822 A17 1.85104 -0.00001 0.00014 0.00024 0.00038 1.85143 A18 1.86852 -0.00006 -0.00023 -0.00066 -0.00089 1.86763 A19 1.87749 0.00000 0.00005 -0.00008 -0.00003 1.87746 A20 1.90378 -0.00002 -0.00003 -0.00021 -0.00024 1.90354 A21 1.96276 0.00003 -0.00005 0.00020 0.00015 1.96291 A22 1.86762 0.00001 0.00015 -0.00003 0.00013 1.86775 A23 1.92812 -0.00001 -0.00003 -0.00001 -0.00004 1.92809 A24 1.92110 0.00000 -0.00007 0.00010 0.00003 1.92112 A25 1.94231 -0.00001 -0.00002 -0.00006 -0.00008 1.94223 A26 1.93507 -0.00001 0.00002 -0.00005 -0.00003 1.93503 A27 1.93281 0.00002 -0.00013 0.00021 0.00009 1.93290 A28 1.88433 0.00001 0.00007 0.00001 0.00008 1.88441 A29 1.88348 0.00000 0.00003 -0.00004 -0.00001 1.88347 A30 1.88367 -0.00001 0.00002 -0.00007 -0.00004 1.88362 A31 1.91486 0.00001 -0.00009 0.00002 -0.00007 1.91479 A32 1.94000 0.00000 -0.00007 0.00000 -0.00007 1.93993 A33 1.91893 0.00001 0.00005 0.00018 0.00023 1.91916 A34 1.90030 -0.00001 0.00004 -0.00019 -0.00015 1.90015 A35 1.89656 -0.00001 0.00007 -0.00008 -0.00001 1.89654 A36 1.89248 0.00000 0.00001 0.00006 0.00007 1.89255 A37 1.92072 -0.00006 -0.00011 0.00008 -0.00002 1.92070 A38 1.77464 -0.00004 -0.00014 0.00019 0.00005 1.77469 A39 1.97727 0.00003 -0.00012 0.00001 -0.00011 1.97716 D1 0.90184 0.00000 -0.00260 -0.00159 -0.00419 0.89765 D2 3.10232 -0.00001 -0.00238 -0.00146 -0.00384 3.09848 D3 -1.19932 0.00002 -0.00241 -0.00135 -0.00375 -1.20308 D4 -1.19023 -0.00002 -0.00259 -0.00203 -0.00462 -1.19485 D5 1.01025 -0.00003 -0.00237 -0.00190 -0.00427 1.00599 D6 2.99179 -0.00001 -0.00240 -0.00178 -0.00418 2.98761 D7 3.01381 0.00000 -0.00238 -0.00155 -0.00393 3.00988 D8 -1.06890 -0.00001 -0.00215 -0.00142 -0.00357 -1.07248 D9 0.91264 0.00001 -0.00218 -0.00131 -0.00349 0.90915 D10 -0.95985 -0.00001 -0.00125 -0.00176 -0.00301 -0.96287 D11 3.13298 -0.00001 -0.00092 -0.00170 -0.00262 3.13035 D12 1.04284 0.00003 -0.00094 -0.00105 -0.00199 1.04085 D13 3.13734 -0.00002 -0.00123 -0.00228 -0.00352 3.13383 D14 0.94699 -0.00003 -0.00091 -0.00222 -0.00313 0.94386 D15 -1.14315 0.00001 -0.00093 -0.00157 -0.00250 -1.14564 D16 1.16905 -0.00001 -0.00138 -0.00167 -0.00305 1.16600 D17 -1.02131 -0.00002 -0.00105 -0.00161 -0.00266 -1.02397 D18 -3.11144 0.00003 -0.00107 -0.00095 -0.00202 -3.11347 D19 -1.20394 -0.00003 -0.00215 -0.00118 -0.00333 -1.20728 D20 2.97651 -0.00002 -0.00210 -0.00096 -0.00306 2.97346 D21 0.88088 -0.00003 -0.00209 -0.00116 -0.00326 0.87763 D22 0.98355 0.00003 -0.00196 -0.00033 -0.00229 0.98126 D23 -1.11918 0.00004 -0.00190 -0.00011 -0.00201 -1.12119 D24 3.06838 0.00003 -0.00190 -0.00031 -0.00221 3.06617 D25 3.00969 -0.00002 -0.00202 -0.00127 -0.00330 3.00639 D26 0.90696 -0.00001 -0.00197 -0.00105 -0.00302 0.90394 D27 -1.18867 -0.00002 -0.00197 -0.00125 -0.00322 -1.19189 D28 1.07209 0.00002 -0.00090 -0.00049 -0.00139 1.07070 D29 -1.06000 -0.00004 -0.00092 -0.00108 -0.00199 -1.06199 D30 -3.13983 0.00002 -0.00114 -0.00025 -0.00139 -3.14123 D31 0.81421 -0.00002 -0.00066 -0.00016 -0.00082 0.81339 D32 -1.20569 -0.00001 -0.00085 0.00002 -0.00083 -1.20653 D33 2.94113 -0.00002 -0.00070 -0.00009 -0.00080 2.94034 D34 -1.35571 -0.00001 -0.00016 -0.00006 -0.00022 -1.35593 D35 2.90757 0.00000 -0.00036 0.00012 -0.00023 2.90734 D36 0.77122 -0.00001 -0.00020 0.00001 -0.00019 0.77102 D37 2.91437 0.00002 -0.00021 -0.00006 -0.00027 2.91410 D38 0.89446 0.00003 -0.00040 0.00012 -0.00028 0.89419 D39 -1.24189 0.00002 -0.00025 0.00001 -0.00024 -1.24213 D40 -1.77936 0.00001 0.00486 0.00604 0.01089 -1.76846 D41 0.25448 0.00004 0.00486 0.00664 0.01149 0.26597 D42 2.32493 0.00004 0.00484 0.00662 0.01146 2.33640 D43 1.03101 -0.00001 -0.00019 0.00005 -0.00014 1.03087 D44 -1.06662 0.00000 -0.00029 0.00012 -0.00017 -1.06679 D45 3.12606 0.00000 -0.00025 0.00010 -0.00015 3.12591 D46 3.12891 0.00000 -0.00019 0.00008 -0.00011 3.12881 D47 1.03129 0.00000 -0.00028 0.00015 -0.00013 1.03115 D48 -1.05922 0.00000 -0.00025 0.00013 -0.00012 -1.05934 D49 -1.09554 0.00000 -0.00006 0.00011 0.00005 -1.09550 D50 3.09001 0.00001 -0.00016 0.00018 0.00002 3.09003 D51 0.99951 0.00000 -0.00012 0.00016 0.00004 0.99954 D52 -1.82850 0.00001 0.00157 0.00080 0.00237 -1.82613 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.018231 0.001800 NO RMS Displacement 0.003451 0.001200 NO Predicted change in Energy=-1.098874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.512002 1.167692 -1.535501 2 6 0 -1.651929 1.276691 -0.461482 3 1 0 -1.248713 2.244375 -0.169751 4 1 0 -2.718119 1.267554 -0.233285 5 6 0 -0.962542 0.157536 0.307194 6 6 0 0.514527 0.008786 -0.124713 7 1 0 0.551422 -0.135222 -1.202802 8 6 0 1.294782 -1.073207 0.596392 9 1 0 0.678704 -1.972188 0.605987 10 1 0 1.440563 -0.774778 1.636253 11 6 0 2.639687 -1.356181 -0.059620 12 1 0 3.262045 -0.461860 -0.087817 13 1 0 2.506362 -1.705781 -1.084160 14 1 0 3.182448 -2.124942 0.488950 15 6 0 -1.113326 0.353275 1.808811 16 1 0 -0.529379 1.215340 2.127219 17 1 0 -0.772567 -0.523972 2.355322 18 1 0 -2.158619 0.529363 2.057575 19 8 0 -1.621442 -1.097404 0.084028 20 8 0 -1.570434 -1.436677 -1.298589 21 1 0 -2.470848 -1.245992 -1.579350 22 8 0 1.193360 1.269449 0.137066 23 8 0 1.356301 1.997493 -0.929994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088566 0.000000 3 H 1.758931 1.088165 0.000000 4 H 1.777768 1.090375 1.765608 0.000000 5 C 2.172061 1.522704 2.159692 2.146231 0.000000 6 C 2.727675 2.532692 2.847614 3.470776 1.546093 7 H 2.462924 2.719891 3.157557 3.687498 2.158213 8 C 4.176678 3.914617 4.250023 4.719206 2.587252 9 H 4.386800 4.138425 4.700651 4.768513 2.705308 10 H 4.748775 4.262925 4.428222 4.996092 2.900090 11 C 5.077862 5.050888 5.300546 5.968268 3.924530 12 H 5.248119 5.225833 5.260928 6.226909 4.287985 13 H 4.960626 5.155022 5.526343 6.071236 4.176255 14 H 6.080930 5.987122 6.257796 6.844512 4.735365 15 C 3.465061 2.509387 2.740311 2.753439 1.521810 16 H 3.792537 2.822279 2.617714 3.219517 2.149202 17 H 4.306622 3.456885 3.777096 3.700760 2.166881 18 H 3.706180 2.675982 2.954687 2.471033 2.152368 19 O 2.786667 2.436153 3.372065 2.626103 1.434862 20 O 2.615775 2.840731 3.863667 3.124887 2.342987 21 H 2.597534 2.878226 3.957682 2.861983 2.793551 22 O 3.182266 2.907573 2.647327 3.928973 2.431708 23 O 3.046698 3.128659 2.724888 4.197513 3.208287 6 7 8 9 10 6 C 0.000000 7 H 1.088291 0.000000 8 C 1.516410 2.160903 0.000000 9 H 2.117814 2.581156 1.089868 0.000000 10 H 2.138345 3.042999 1.091615 1.753759 0.000000 11 C 2.526593 2.675529 1.522890 2.160544 2.156829 12 H 2.787781 2.949129 2.170716 3.071824 2.527475 13 H 2.797800 2.510482 2.166179 2.503578 3.066487 14 H 3.470905 3.707197 2.163555 2.511128 2.484635 15 C 2.550901 3.475605 3.050212 3.172686 2.797254 16 H 2.759838 3.752491 3.302793 3.732820 2.842937 17 H 2.844471 3.816323 2.769373 2.695123 2.340494 18 H 3.489855 4.291392 4.077899 4.051575 3.851286 19 O 2.414455 2.702418 2.960990 2.515622 3.448096 20 O 2.795427 2.491030 3.454349 2.995463 4.256467 21 H 3.550057 3.241869 4.352434 3.901632 5.085399 22 O 1.455545 2.044610 2.389415 3.315565 2.547064 23 O 2.304781 2.295807 3.429700 4.310075 3.778652 11 12 13 14 15 11 C 0.000000 12 H 1.089923 0.000000 13 H 1.090724 1.763830 0.000000 14 H 1.089272 1.762055 1.762800 0.000000 15 C 4.527513 4.837924 5.070615 5.131985 0.000000 16 H 4.630114 4.700455 5.297322 5.255384 1.088822 17 H 4.262393 4.717084 4.896742 4.657102 1.088279 18 H 5.573286 5.913444 6.052141 6.167082 1.088819 19 O 4.271395 4.927665 4.332845 4.929214 2.310309 20 O 4.389378 5.076325 4.091290 5.124342 3.615081 21 H 5.332850 5.975415 5.022871 6.083598 3.984991 22 O 3.004077 2.706928 3.473811 3.949960 2.992475 23 O 3.694829 3.223281 3.880805 4.726805 4.037768 16 17 18 19 20 16 H 0.000000 17 H 1.770982 0.000000 18 H 1.769134 1.766155 0.000000 19 O 3.273532 2.491624 2.613392 0.000000 20 O 4.455687 3.849764 3.933841 1.424548 0.000000 21 H 4.854493 4.345931 4.059137 1.873605 0.962254 22 O 2.632767 3.464374 3.933426 3.678031 4.125866 23 O 3.676153 4.656519 4.841036 4.412888 4.527158 21 22 23 21 H 0.000000 22 O 4.764446 0.000000 23 O 5.058550 1.302004 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.529312 1.196966 -1.488655 2 6 0 -1.664013 1.273039 -0.411137 3 1 0 -1.271731 2.237170 -0.093855 4 1 0 -2.728560 1.243145 -0.177118 5 6 0 -0.955263 0.141418 0.320802 6 6 0 0.520932 0.024848 -0.123792 7 1 0 0.553046 -0.087468 -1.205794 8 6 0 1.319758 -1.067048 0.561146 9 1 0 0.715597 -1.974041 0.548283 10 1 0 1.468038 -0.796857 1.608348 11 6 0 2.664177 -1.313060 -0.110575 12 1 0 3.274562 -0.410105 -0.116477 13 1 0 2.529118 -1.634674 -1.144017 14 1 0 3.220358 -2.090058 0.412349 15 6 0 -1.099315 0.291696 1.828307 16 1 0 -0.524770 1.151894 2.168147 17 1 0 -0.743704 -0.596357 2.347203 18 1 0 -2.145270 0.446618 2.088124 19 8 0 -1.599010 -1.115203 0.065222 20 8 0 -1.552105 -1.413704 -1.326911 21 1 0 -2.456662 -1.226978 -1.596805 22 8 0 1.184772 1.286339 0.170435 23 8 0 1.331547 2.046991 -0.876026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5123399 1.0773987 0.8778919 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3605437274 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3443217249 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001236 -0.000687 -0.001220 Ang= -0.21 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) = -537.183073770 A.U. after 14 cycles NFock= 14 Conv=0.31D-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 -0.000018462 -0.000017228 0.000037445 2 6 -0.000002229 0.000005893 -0.000010995 3 1 -0.000008353 -0.000018788 0.000002897 4 1 0.000027750 -0.000001021 -0.000004330 5 6 0.000028683 0.000032973 -0.000102222 6 6 -0.000074488 -0.000034635 0.000040909 7 1 0.000019302 0.000006534 0.000010805 8 6 -0.000003721 0.000001221 -0.000004249 9 1 0.000024858 0.000021289 0.000007281 10 1 0.000000479 -0.000007885 -0.000022925 11 6 0.000027688 -0.000013688 0.000004048 12 1 -0.000014802 -0.000021648 0.000001779 13 1 0.000001072 0.000007654 0.000020420 14 1 -0.000011642 0.000019921 -0.000020981 15 6 -0.000013704 -0.000019180 0.000045157 16 1 -0.000016231 -0.000016886 -0.000001224 17 1 -0.000014365 0.000033337 -0.000009098 18 1 0.000023444 0.000000838 -0.000001614 19 8 -0.000038088 0.000001458 0.000051283 20 8 -0.000071748 0.000017794 -0.000090631 21 1 0.000098512 -0.000013410 0.000054989 22 8 0.000072822 0.000120065 -0.000196962 23 8 -0.000036777 -0.000104606 0.000188219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196962 RMS 0.000049868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216991 RMS 0.000027412 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.29D-06 DEPred=-1.10D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 8.2318D-01 7.8961D-02 Trust test= 1.17D+00 RLast= 2.63D-02 DXMaxT set to 4.89D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00245 0.00323 0.00342 0.00407 Eigenvalues --- 0.00457 0.00682 0.01088 0.03573 0.03797 Eigenvalues --- 0.04181 0.04866 0.05165 0.05472 0.05527 Eigenvalues --- 0.05552 0.05571 0.05687 0.05709 0.05941 Eigenvalues --- 0.07433 0.07814 0.08397 0.12176 0.15115 Eigenvalues --- 0.15806 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16021 0.16060 0.16159 0.16250 Eigenvalues --- 0.16591 0.17004 0.19633 0.22026 0.25561 Eigenvalues --- 0.26930 0.29115 0.29257 0.29370 0.30947 Eigenvalues --- 0.32525 0.34029 0.34087 0.34131 0.34148 Eigenvalues --- 0.34174 0.34232 0.34296 0.34332 0.34380 Eigenvalues --- 0.34461 0.34598 0.35104 0.36106 0.37253 Eigenvalues --- 0.43402 0.53495 0.64504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.30808848D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12850 -0.10595 -0.07322 0.03614 0.01453 Iteration 1 RMS(Cart)= 0.00101249 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 -0.00004 -0.00009 -0.00004 -0.00012 2.05697 R2 2.05633 -0.00002 -0.00005 0.00000 -0.00005 2.05628 R3 2.06051 -0.00003 -0.00005 -0.00002 -0.00007 2.06044 R4 2.87749 -0.00003 -0.00009 -0.00004 -0.00014 2.87736 R5 2.92169 0.00000 -0.00002 0.00001 -0.00001 2.92168 R6 2.87580 0.00003 -0.00006 0.00014 0.00009 2.87589 R7 2.71150 0.00000 0.00003 0.00003 0.00006 2.71155 R8 2.05657 -0.00001 -0.00009 0.00005 -0.00003 2.05654 R9 2.86560 0.00000 -0.00005 0.00005 0.00000 2.86560 R10 2.75058 0.00003 -0.00003 0.00001 -0.00002 2.75057 R11 2.05955 -0.00003 -0.00006 -0.00004 -0.00009 2.05946 R12 2.06285 -0.00002 -0.00006 0.00000 -0.00007 2.06278 R13 2.87785 0.00000 -0.00006 0.00005 -0.00001 2.87784 R14 2.05966 -0.00003 -0.00006 -0.00002 -0.00008 2.05958 R15 2.06117 -0.00002 -0.00006 0.00000 -0.00006 2.06111 R16 2.05843 -0.00003 -0.00005 -0.00003 -0.00009 2.05834 R17 2.05758 -0.00002 -0.00005 0.00000 -0.00005 2.05752 R18 2.05655 -0.00004 -0.00005 -0.00005 -0.00010 2.05645 R19 2.05757 -0.00002 -0.00006 -0.00001 -0.00007 2.05750 R20 2.69201 0.00003 0.00013 -0.00003 0.00011 2.69211 R21 1.81840 -0.00011 -0.00013 -0.00007 -0.00020 1.81820 R22 2.46043 -0.00022 0.00004 -0.00031 -0.00026 2.46017 A1 1.88171 0.00002 0.00008 0.00009 0.00017 1.88188 A2 1.90852 0.00000 0.00000 -0.00003 -0.00002 1.90849 A3 1.94580 -0.00001 0.00003 -0.00001 0.00002 1.94582 A4 1.88985 0.00000 -0.00002 -0.00001 -0.00003 1.88983 A5 1.92891 0.00000 -0.00005 0.00007 0.00002 1.92892 A6 1.90804 0.00000 -0.00004 -0.00011 -0.00016 1.90789 A7 1.94144 0.00001 0.00014 0.00010 0.00024 1.94169 A8 1.93769 -0.00001 -0.00004 -0.00006 -0.00010 1.93759 A9 1.93521 -0.00001 -0.00005 -0.00009 -0.00014 1.93507 A10 1.96349 0.00001 -0.00001 0.00008 0.00008 1.96357 A11 1.88716 0.00000 -0.00005 -0.00001 -0.00007 1.88709 A12 1.79308 0.00000 0.00000 -0.00004 -0.00004 1.79305 A13 1.89848 -0.00001 -0.00001 -0.00005 -0.00007 1.89841 A14 2.01238 0.00004 0.00001 0.00014 0.00015 2.01254 A15 1.88808 0.00001 0.00018 0.00015 0.00033 1.88840 A16 1.93822 -0.00001 -0.00002 -0.00007 -0.00009 1.93813 A17 1.85143 0.00000 -0.00010 0.00006 -0.00004 1.85139 A18 1.86763 -0.00003 -0.00005 -0.00023 -0.00028 1.86735 A19 1.87746 0.00001 0.00005 0.00002 0.00007 1.87753 A20 1.90354 0.00000 -0.00006 0.00005 0.00000 1.90354 A21 1.96291 0.00000 0.00001 0.00003 0.00004 1.96295 A22 1.86775 0.00000 0.00003 -0.00004 -0.00001 1.86774 A23 1.92809 -0.00001 -0.00001 -0.00006 -0.00007 1.92802 A24 1.92112 0.00000 -0.00002 0.00000 -0.00002 1.92110 A25 1.94223 0.00000 -0.00003 0.00002 -0.00001 1.94222 A26 1.93503 0.00000 -0.00003 -0.00001 -0.00004 1.93500 A27 1.93290 0.00001 0.00003 0.00003 0.00006 1.93296 A28 1.88441 0.00000 0.00001 0.00000 0.00001 1.88442 A29 1.88347 0.00000 0.00001 -0.00001 0.00000 1.88347 A30 1.88362 0.00000 0.00000 -0.00003 -0.00003 1.88360 A31 1.91479 0.00000 0.00001 -0.00002 -0.00001 1.91478 A32 1.93993 0.00001 0.00000 0.00009 0.00009 1.94003 A33 1.91916 0.00000 -0.00001 0.00005 0.00004 1.91921 A34 1.90015 -0.00001 -0.00001 -0.00003 -0.00004 1.90010 A35 1.89654 -0.00001 -0.00001 -0.00007 -0.00008 1.89646 A36 1.89255 -0.00001 0.00002 -0.00003 -0.00001 1.89254 A37 1.92070 -0.00005 -0.00002 -0.00016 -0.00017 1.92053 A38 1.77469 -0.00005 -0.00006 -0.00021 -0.00027 1.77442 A39 1.97716 0.00003 0.00013 -0.00011 0.00003 1.97719 D1 0.89765 0.00001 -0.00027 0.00063 0.00036 0.89801 D2 3.09848 0.00002 -0.00021 0.00077 0.00057 3.09905 D3 -1.20308 0.00001 -0.00026 0.00064 0.00038 -1.20270 D4 -1.19485 0.00000 -0.00035 0.00047 0.00012 -1.19473 D5 1.00599 0.00001 -0.00029 0.00062 0.00033 1.00631 D6 2.98761 0.00000 -0.00034 0.00048 0.00014 2.98775 D7 3.00988 0.00000 -0.00027 0.00051 0.00024 3.01012 D8 -1.07248 0.00001 -0.00021 0.00066 0.00045 -1.07203 D9 0.90915 0.00000 -0.00026 0.00052 0.00026 0.90941 D10 -0.96287 0.00000 -0.00019 0.00099 0.00080 -0.96207 D11 3.13035 0.00000 -0.00015 0.00101 0.00086 3.13121 D12 1.04085 0.00001 -0.00022 0.00111 0.00089 1.04174 D13 3.13383 0.00000 -0.00023 0.00092 0.00069 3.13452 D14 0.94386 0.00000 -0.00020 0.00095 0.00075 0.94461 D15 -1.14564 0.00001 -0.00027 0.00105 0.00078 -1.14486 D16 1.16600 0.00000 -0.00020 0.00093 0.00073 1.16673 D17 -1.02397 0.00000 -0.00017 0.00096 0.00079 -1.02318 D18 -3.11347 0.00000 -0.00024 0.00105 0.00082 -3.11265 D19 -1.20728 -0.00001 -0.00039 -0.00046 -0.00085 -1.20813 D20 2.97346 -0.00001 -0.00038 -0.00047 -0.00085 2.97260 D21 0.87763 -0.00001 -0.00040 -0.00053 -0.00093 0.87670 D22 0.98126 0.00000 -0.00024 -0.00031 -0.00055 0.98071 D23 -1.12119 0.00000 -0.00024 -0.00032 -0.00055 -1.12174 D24 3.06617 0.00000 -0.00025 -0.00037 -0.00063 3.06554 D25 3.00639 0.00001 -0.00031 -0.00031 -0.00062 3.00577 D26 0.90394 0.00001 -0.00030 -0.00032 -0.00062 0.90332 D27 -1.19189 0.00000 -0.00032 -0.00037 -0.00069 -1.19258 D28 1.07070 0.00001 0.00008 -0.00046 -0.00038 1.07032 D29 -1.06199 0.00000 -0.00003 -0.00052 -0.00055 -1.06254 D30 -3.14123 -0.00001 0.00001 -0.00060 -0.00059 3.14137 D31 0.81339 0.00000 -0.00010 -0.00068 -0.00079 0.81260 D32 -1.20653 -0.00001 -0.00014 -0.00067 -0.00081 -1.20734 D33 2.94034 -0.00001 -0.00008 -0.00072 -0.00081 2.93953 D34 -1.35593 -0.00001 -0.00007 -0.00067 -0.00074 -1.35667 D35 2.90734 -0.00001 -0.00011 -0.00066 -0.00076 2.90658 D36 0.77102 -0.00001 -0.00005 -0.00071 -0.00076 0.77026 D37 2.91410 0.00001 0.00009 -0.00058 -0.00048 2.91362 D38 0.89419 0.00001 0.00006 -0.00056 -0.00051 0.89368 D39 -1.24213 0.00001 0.00011 -0.00062 -0.00050 -1.24263 D40 -1.76846 0.00003 0.00111 0.00284 0.00395 -1.76451 D41 0.26597 0.00002 0.00113 0.00288 0.00401 0.26998 D42 2.33640 -0.00001 0.00103 0.00272 0.00375 2.34014 D43 1.03087 0.00000 -0.00003 0.00024 0.00021 1.03107 D44 -1.06679 0.00000 -0.00001 0.00023 0.00022 -1.06657 D45 3.12591 0.00000 -0.00001 0.00025 0.00024 3.12615 D46 3.12881 0.00000 0.00003 0.00024 0.00027 3.12908 D47 1.03115 0.00001 0.00005 0.00024 0.00028 1.03144 D48 -1.05934 0.00001 0.00004 0.00026 0.00030 -1.05904 D49 -1.09550 0.00000 0.00005 0.00015 0.00020 -1.09530 D50 3.09003 0.00000 0.00007 0.00015 0.00021 3.09025 D51 0.99954 0.00000 0.00006 0.00017 0.00023 0.99978 D52 -1.82613 0.00000 0.00038 -0.00055 -0.00016 -1.82629 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005255 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-1.909856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.512175 1.166846 -1.535848 2 6 0 -1.651888 1.276320 -0.461915 3 1 0 -1.248932 2.244198 -0.170573 4 1 0 -2.717993 1.266947 -0.233506 5 6 0 -0.962240 0.157681 0.307135 6 6 0 0.514944 0.008974 -0.124371 7 1 0 0.552084 -0.134624 -1.202490 8 6 0 1.295056 -1.073359 0.596386 9 1 0 0.678731 -1.972108 0.606167 10 1 0 1.441322 -0.775054 1.636175 11 6 0 2.639624 -1.356837 -0.060088 12 1 0 3.262376 -0.462840 -0.088259 13 1 0 2.505790 -1.706111 -1.084638 14 1 0 3.182184 -2.125975 0.488063 15 6 0 -1.113530 0.353836 1.808693 16 1 0 -0.529352 1.215705 2.127114 17 1 0 -0.773399 -0.523342 2.355599 18 1 0 -2.158787 0.530499 2.057038 19 8 0 -1.620867 -1.097473 0.084176 20 8 0 -1.569951 -1.436606 -1.298536 21 1 0 -2.470465 -1.246251 -1.578844 22 8 0 1.194228 1.269253 0.138036 23 8 0 1.353520 1.999670 -0.927782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088501 0.000000 3 H 1.758965 1.088136 0.000000 4 H 1.777670 1.090339 1.765537 0.000000 5 C 2.171964 1.522631 2.159618 2.146027 0.000000 6 C 2.728030 2.532837 2.847739 3.470776 1.546086 7 H 2.462949 2.719689 3.157103 3.687375 2.158144 8 C 4.176779 3.914775 4.250444 4.719143 2.587375 9 H 4.386495 4.138221 4.700686 4.768046 2.705219 10 H 4.749300 4.263574 4.429186 4.996536 2.900595 11 C 5.077822 5.050946 5.300993 5.968113 3.924544 12 H 5.248593 5.226307 5.261818 6.227204 4.288212 13 H 4.959992 5.154509 5.526155 6.070536 4.175881 14 H 6.080781 5.987179 6.258354 6.844316 4.735406 15 C 3.464947 2.509276 2.740310 2.752934 1.521855 16 H 3.792838 2.822558 2.618198 3.219519 2.149217 17 H 4.306493 3.456720 3.777162 3.700006 2.166947 18 H 3.705654 2.675504 2.954125 2.470154 2.152412 19 O 2.786293 2.435995 3.371943 2.625850 1.434891 20 O 2.614884 2.840180 3.863117 3.124338 2.342914 21 H 2.596768 2.877666 3.957095 2.861358 2.793328 22 O 3.183864 2.908670 2.648544 3.929824 2.431983 23 O 3.045578 3.126138 2.721381 4.194772 3.206351 6 7 8 9 10 6 C 0.000000 7 H 1.088274 0.000000 8 C 1.516413 2.160829 0.000000 9 H 2.117829 2.581401 1.089818 0.000000 10 H 2.138317 3.042846 1.091578 1.753682 0.000000 11 C 2.526626 2.675203 1.522886 2.160453 2.156782 12 H 2.787884 2.948715 2.170673 3.071700 2.527328 13 H 2.797695 2.510066 2.166124 2.503542 3.066396 14 H 3.470915 3.706868 2.163559 2.510956 2.484703 15 C 2.550999 3.475642 3.050879 3.173056 2.798469 16 H 2.759699 3.752220 3.303242 3.732948 2.843888 17 H 2.844897 3.816805 2.770533 2.695944 2.342204 18 H 3.489895 4.291356 4.078590 4.052108 3.852581 19 O 2.414416 2.702648 2.960666 2.515077 3.448139 20 O 2.795560 2.491469 3.454119 2.995201 4.256519 21 H 3.550176 3.242401 4.352087 3.901100 5.085318 22 O 1.455536 2.044560 2.389159 3.315314 2.546501 23 O 2.304680 2.296295 3.430744 4.310842 3.778978 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.090690 1.763779 0.000000 14 H 1.089227 1.761986 1.762720 0.000000 15 C 4.528235 4.838796 5.070920 5.132902 0.000000 16 H 4.630792 4.701340 5.297589 5.256312 1.088795 17 H 4.263682 4.718430 4.897678 4.658622 1.088226 18 H 5.573958 5.914223 6.052341 6.168023 1.088782 19 O 4.270816 4.927328 4.331958 4.928513 2.310335 20 O 4.388695 5.075862 4.090239 5.123471 3.615090 21 H 5.332154 5.975035 5.021835 6.082636 3.984590 22 O 3.004126 2.707138 3.473891 3.949945 2.992462 23 O 3.697714 3.226839 3.883960 4.729648 4.035270 16 17 18 19 20 16 H 0.000000 17 H 1.770889 0.000000 18 H 1.769033 1.766075 0.000000 19 O 3.273499 2.491424 2.613778 0.000000 20 O 4.455635 3.849838 3.933969 1.424604 0.000000 21 H 4.854201 4.345397 4.058771 1.873389 0.962150 22 O 2.632495 3.464468 3.933324 3.678186 4.126269 23 O 3.673173 4.655101 4.837759 4.411726 4.526824 21 22 23 21 H 0.000000 22 O 4.765019 0.000000 23 O 5.057938 1.301864 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.530594 1.193926 -1.489748 2 6 0 -1.664817 1.271231 -0.412323 3 1 0 -1.273279 2.236040 -0.096282 4 1 0 -2.729188 1.240646 -0.177765 5 6 0 -0.954926 0.141104 0.320666 6 6 0 0.521324 0.025099 -0.123870 7 1 0 0.553427 -0.087618 -1.205815 8 6 0 1.320857 -1.066126 0.561317 9 1 0 0.716983 -1.973264 0.549526 10 1 0 1.469771 -0.795155 1.608190 11 6 0 2.664893 -1.312356 -0.111082 12 1 0 3.275140 -0.409363 -0.117845 13 1 0 2.529208 -1.634527 -1.144233 14 1 0 3.221489 -2.088988 0.411850 15 6 0 -1.099137 0.292870 1.828052 16 1 0 -0.524769 1.153477 2.167067 17 1 0 -0.743473 -0.594523 2.347930 18 1 0 -2.145082 0.447959 2.087655 19 8 0 -1.597726 -1.116311 0.066443 20 8 0 -1.551147 -1.415718 -1.325564 21 1 0 -2.455986 -1.230078 -1.594892 22 8 0 1.184963 1.286814 0.169803 23 8 0 1.327308 2.049032 -0.875957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5118627 1.0778837 0.8778680 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3741210820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3578998941 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 -0.000123 -0.000373 Ang= 0.05 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) = -537.183073973 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.000003875 -0.000005220 0.000005349 2 6 0.000000652 0.000015055 0.000007866 3 1 -0.000000111 0.000000017 -0.000004331 4 1 0.000000155 0.000002893 -0.000000184 5 6 0.000004429 -0.000008310 -0.000034182 6 6 -0.000047807 -0.000038778 0.000021089 7 1 0.000013860 0.000002423 -0.000007718 8 6 -0.000016317 0.000001452 -0.000003818 9 1 0.000005188 0.000000974 0.000006669 10 1 -0.000005173 0.000001786 0.000005943 11 6 0.000006344 0.000003023 0.000001077 12 1 0.000002026 0.000000850 -0.000000293 13 1 -0.000001086 -0.000000156 -0.000001580 14 1 -0.000001186 0.000000757 -0.000001414 15 6 0.000011850 -0.000002748 0.000015361 16 1 -0.000003972 -0.000000869 0.000002427 17 1 0.000009550 -0.000003067 -0.000000123 18 1 -0.000000226 -0.000002713 -0.000002730 19 8 -0.000011321 0.000010676 0.000022713 20 8 -0.000003308 -0.000009784 -0.000024986 21 1 0.000009965 -0.000004093 -0.000001044 22 8 0.000040076 0.000070291 -0.000084697 23 8 -0.000009713 -0.000034463 0.000078607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084697 RMS 0.000020827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084535 RMS 0.000011615 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.03D-07 DEPred=-1.91D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.97D-03 DXMaxT set to 4.89D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00288 0.00321 0.00339 0.00351 Eigenvalues --- 0.00424 0.00676 0.01179 0.03583 0.03805 Eigenvalues --- 0.04226 0.04863 0.05173 0.05473 0.05508 Eigenvalues --- 0.05537 0.05570 0.05694 0.05713 0.05923 Eigenvalues --- 0.07647 0.07744 0.08453 0.12160 0.15029 Eigenvalues --- 0.15627 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16042 0.16052 0.16207 0.16308 Eigenvalues --- 0.16762 0.17068 0.20391 0.22065 0.25677 Eigenvalues --- 0.26714 0.29111 0.29192 0.29403 0.31210 Eigenvalues --- 0.32926 0.34035 0.34079 0.34109 0.34130 Eigenvalues --- 0.34172 0.34199 0.34293 0.34312 0.34366 Eigenvalues --- 0.34414 0.34504 0.35469 0.36874 0.37727 Eigenvalues --- 0.43885 0.52998 0.59728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.09045399D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05878 0.08231 -0.24058 0.08369 0.01580 Iteration 1 RMS(Cart)= 0.00057539 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05697 -0.00001 -0.00005 0.00000 -0.00005 2.05692 R2 2.05628 0.00000 -0.00003 0.00001 -0.00002 2.05626 R3 2.06044 0.00000 -0.00004 0.00003 -0.00002 2.06043 R4 2.87736 0.00001 0.00002 -0.00007 -0.00005 2.87731 R5 2.92168 -0.00002 -0.00004 -0.00002 -0.00006 2.92162 R6 2.87589 0.00001 0.00003 0.00002 0.00005 2.87594 R7 2.71155 0.00001 -0.00002 0.00006 0.00005 2.71160 R8 2.05654 0.00001 -0.00002 0.00003 0.00001 2.05655 R9 2.86560 -0.00001 -0.00002 0.00000 -0.00002 2.86558 R10 2.75057 0.00004 -0.00004 0.00016 0.00012 2.75069 R11 2.05946 0.00000 -0.00005 0.00001 -0.00003 2.05942 R12 2.06278 0.00001 -0.00002 0.00002 -0.00001 2.06278 R13 2.87784 0.00001 0.00002 -0.00002 0.00000 2.87784 R14 2.05958 0.00000 -0.00004 0.00002 -0.00002 2.05956 R15 2.06111 0.00000 -0.00004 0.00002 -0.00001 2.06109 R16 2.05834 0.00000 -0.00004 0.00001 -0.00003 2.05831 R17 2.05752 0.00000 -0.00004 0.00002 -0.00001 2.05751 R18 2.05645 0.00001 -0.00002 0.00001 -0.00002 2.05643 R19 2.05750 0.00000 -0.00004 0.00002 -0.00002 2.05748 R20 2.69211 0.00003 0.00001 0.00012 0.00013 2.69224 R21 1.81820 -0.00001 -0.00010 0.00003 -0.00007 1.81813 R22 2.46017 -0.00008 -0.00010 -0.00008 -0.00018 2.45998 A1 1.88188 0.00000 0.00004 0.00003 0.00006 1.88194 A2 1.90849 0.00000 -0.00003 0.00001 -0.00002 1.90848 A3 1.94582 -0.00001 0.00005 -0.00010 -0.00005 1.94577 A4 1.88983 0.00000 -0.00003 0.00003 0.00000 1.88983 A5 1.92892 0.00001 0.00000 0.00004 0.00004 1.92896 A6 1.90789 0.00000 -0.00003 0.00000 -0.00003 1.90785 A7 1.94169 0.00001 0.00012 0.00003 0.00015 1.94183 A8 1.93759 0.00001 0.00005 -0.00007 -0.00002 1.93757 A9 1.93507 0.00000 -0.00001 0.00003 0.00002 1.93509 A10 1.96357 -0.00002 -0.00007 -0.00006 -0.00014 1.96343 A11 1.88709 0.00000 -0.00008 0.00010 0.00001 1.88711 A12 1.79305 0.00000 -0.00001 -0.00002 -0.00004 1.79301 A13 1.89841 0.00001 0.00004 0.00007 0.00011 1.89852 A14 2.01254 -0.00002 -0.00004 0.00001 -0.00003 2.01250 A15 1.88840 0.00001 0.00008 0.00008 0.00015 1.88856 A16 1.93813 0.00001 0.00001 0.00002 0.00002 1.93816 A17 1.85139 -0.00001 0.00001 -0.00010 -0.00009 1.85130 A18 1.86735 0.00000 -0.00008 -0.00009 -0.00017 1.86717 A19 1.87753 0.00001 -0.00001 0.00011 0.00011 1.87763 A20 1.90354 0.00000 -0.00003 -0.00002 -0.00005 1.90349 A21 1.96295 -0.00001 0.00004 -0.00006 -0.00002 1.96293 A22 1.86774 0.00000 -0.00002 -0.00001 -0.00003 1.86770 A23 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A24 1.92110 0.00000 0.00002 -0.00002 0.00000 1.92110 A25 1.94222 0.00000 -0.00001 0.00002 0.00001 1.94223 A26 1.93500 0.00000 -0.00001 -0.00002 -0.00003 1.93497 A27 1.93296 0.00000 0.00005 -0.00005 0.00000 1.93296 A28 1.88442 0.00000 -0.00001 0.00002 0.00001 1.88443 A29 1.88347 0.00000 -0.00001 0.00002 0.00001 1.88348 A30 1.88360 0.00000 -0.00002 0.00001 -0.00001 1.88359 A31 1.91478 0.00001 0.00001 0.00001 0.00002 1.91481 A32 1.94003 0.00000 0.00002 -0.00003 -0.00001 1.94002 A33 1.91921 0.00000 0.00003 -0.00003 -0.00001 1.91920 A34 1.90010 0.00000 -0.00004 0.00001 -0.00003 1.90008 A35 1.89646 0.00000 -0.00003 0.00001 -0.00002 1.89645 A36 1.89254 0.00000 0.00000 0.00003 0.00003 1.89257 A37 1.92053 0.00001 -0.00001 -0.00001 -0.00002 1.92050 A38 1.77442 0.00001 0.00002 -0.00010 -0.00007 1.77435 A39 1.97719 0.00003 0.00005 0.00009 0.00014 1.97733 D1 0.89801 0.00001 0.00007 0.00077 0.00084 0.89885 D2 3.09905 0.00000 0.00009 0.00066 0.00075 3.09980 D3 -1.20270 0.00000 0.00010 0.00061 0.00071 -1.20199 D4 -1.19473 0.00001 -0.00002 0.00078 0.00076 -1.19396 D5 1.00631 0.00000 0.00001 0.00067 0.00068 1.00699 D6 2.98775 0.00000 0.00002 0.00062 0.00063 2.98838 D7 3.01012 0.00001 0.00004 0.00072 0.00076 3.01088 D8 -1.07203 -0.00001 0.00006 0.00061 0.00067 -1.07136 D9 0.90941 0.00000 0.00007 0.00056 0.00063 0.91004 D10 -0.96207 0.00000 -0.00014 -0.00038 -0.00052 -0.96259 D11 3.13121 -0.00001 -0.00014 -0.00048 -0.00062 3.13060 D12 1.04174 0.00000 -0.00007 -0.00042 -0.00049 1.04125 D13 3.13452 -0.00001 -0.00023 -0.00027 -0.00050 3.13401 D14 0.94461 -0.00001 -0.00024 -0.00036 -0.00060 0.94401 D15 -1.14486 0.00000 -0.00017 -0.00030 -0.00047 -1.14533 D16 1.16673 0.00000 -0.00013 -0.00026 -0.00040 1.16633 D17 -1.02318 0.00000 -0.00014 -0.00036 -0.00049 -1.02367 D18 -3.11265 0.00001 -0.00006 -0.00030 -0.00036 -3.11301 D19 -1.20813 0.00000 -0.00003 0.00047 0.00044 -1.20768 D20 2.97260 0.00000 -0.00001 0.00047 0.00047 2.97307 D21 0.87670 0.00000 -0.00004 0.00047 0.00043 0.87714 D22 0.98071 0.00000 0.00010 0.00041 0.00052 0.98122 D23 -1.12174 0.00001 0.00013 0.00041 0.00054 -1.12121 D24 3.06554 0.00001 0.00010 0.00041 0.00051 3.06605 D25 3.00577 0.00000 -0.00003 0.00048 0.00045 3.00622 D26 0.90332 0.00000 -0.00001 0.00048 0.00047 0.90379 D27 -1.19258 0.00000 -0.00004 0.00048 0.00044 -1.19214 D28 1.07032 0.00001 0.00004 0.00071 0.00075 1.07107 D29 -1.06254 0.00000 -0.00004 0.00059 0.00055 -1.06199 D30 3.14137 0.00002 0.00009 0.00063 0.00072 -3.14110 D31 0.81260 0.00000 -0.00002 -0.00006 -0.00008 0.81252 D32 -1.20734 0.00000 0.00003 -0.00009 -0.00006 -1.20740 D33 2.93953 0.00000 0.00000 -0.00001 -0.00001 2.93952 D34 -1.35667 0.00000 -0.00004 -0.00018 -0.00022 -1.35689 D35 2.90658 0.00000 0.00001 -0.00022 -0.00021 2.90637 D36 0.77026 0.00000 -0.00002 -0.00013 -0.00016 0.77011 D37 2.91362 0.00000 -0.00001 -0.00002 -0.00003 2.91359 D38 0.89368 0.00000 0.00004 -0.00006 -0.00002 0.89367 D39 -1.24263 0.00000 0.00001 0.00003 0.00004 -1.24260 D40 -1.76451 -0.00001 0.00063 0.00133 0.00196 -1.76255 D41 0.26998 0.00001 0.00072 0.00140 0.00212 0.27210 D42 2.34014 0.00001 0.00069 0.00133 0.00202 2.34216 D43 1.03107 0.00000 0.00003 0.00002 0.00005 1.03112 D44 -1.06657 0.00000 0.00005 -0.00001 0.00004 -1.06652 D45 3.12615 0.00000 0.00005 0.00002 0.00007 3.12622 D46 3.12908 0.00000 0.00005 0.00013 0.00017 3.12925 D47 1.03144 0.00000 0.00007 0.00010 0.00017 1.03160 D48 -1.05904 0.00000 0.00006 0.00013 0.00019 -1.05884 D49 -1.09530 0.00000 0.00003 0.00010 0.00013 -1.09517 D50 3.09025 0.00000 0.00005 0.00007 0.00012 3.09037 D51 0.99978 0.00000 0.00004 0.00011 0.00015 0.99993 D52 -1.82629 0.00000 0.00047 -0.00116 -0.00069 -1.82698 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003116 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-7.264322D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.512847 1.166975 -1.535713 2 6 0 -1.651804 1.276658 -0.461731 3 1 0 -1.248236 2.244370 -0.170722 4 1 0 -2.717759 1.267773 -0.232642 5 6 0 -0.962223 0.157748 0.306936 6 6 0 0.514915 0.008865 -0.124549 7 1 0 0.552149 -0.135005 -1.202634 8 6 0 1.294975 -1.073244 0.596574 9 1 0 0.678671 -1.971981 0.606797 10 1 0 1.441289 -0.774507 1.636229 11 6 0 2.639516 -1.357006 -0.059833 12 1 0 3.262330 -0.463073 -0.088293 13 1 0 2.505615 -1.706587 -1.084263 14 1 0 3.182018 -2.126017 0.488525 15 6 0 -1.113318 0.353569 1.808584 16 1 0 -0.529357 1.215543 2.127094 17 1 0 -0.772808 -0.523600 2.355249 18 1 0 -2.158576 0.529876 2.057130 19 8 0 -1.621077 -1.097284 0.083800 20 8 0 -1.569542 -1.436586 -1.298917 21 1 0 -2.470021 -1.246621 -1.579483 22 8 0 1.194498 1.269130 0.137513 23 8 0 1.351871 2.000353 -0.927919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088475 0.000000 3 H 1.758977 1.088127 0.000000 4 H 1.777630 1.090330 1.765524 0.000000 5 C 2.171884 1.522606 2.159619 2.145974 0.000000 6 C 2.728446 2.532915 2.847510 3.470837 1.546054 7 H 2.463799 2.720136 3.157159 3.687949 2.158201 8 C 4.177211 3.914786 4.250085 4.719109 2.587310 9 H 4.387042 4.138420 4.700545 4.768269 2.705216 10 H 4.749472 4.263324 4.428570 4.996124 2.900515 11 C 5.078466 5.051053 5.300643 5.968226 3.924478 12 H 5.249229 5.226360 5.261392 6.227209 4.288179 13 H 4.960766 5.154748 5.525940 6.070890 4.175773 14 H 6.081373 5.987238 6.257958 6.844360 4.735324 15 C 3.464906 2.509261 2.740618 2.752563 1.521881 16 H 3.792857 2.822346 2.618250 3.218724 2.149250 17 H 4.306424 3.456724 3.777330 3.699869 2.166956 18 H 3.705588 2.675661 2.954918 2.469865 2.152421 19 O 2.785929 2.436010 3.372009 2.626088 1.434916 20 O 2.614921 2.840658 3.863353 3.125524 2.342969 21 H 2.596833 2.878504 3.957826 2.863133 2.793615 22 O 3.184312 2.908709 2.648216 3.929729 2.432143 23 O 3.044756 3.124601 2.719089 4.193086 3.205478 6 7 8 9 10 6 C 0.000000 7 H 1.088279 0.000000 8 C 1.516401 2.160840 0.000000 9 H 2.117884 2.581574 1.089800 0.000000 10 H 2.138266 3.042807 1.091574 1.753642 0.000000 11 C 2.526603 2.675141 1.522886 2.160440 2.156776 12 H 2.787890 2.948638 2.170677 3.071685 2.527283 13 H 2.797626 2.509962 2.166099 2.503566 3.066372 14 H 3.470882 3.706799 2.163548 2.510869 2.484742 15 C 2.550876 3.475618 3.050351 3.172333 2.797906 16 H 2.759795 3.752428 3.302911 3.732417 2.843359 17 H 2.844494 3.816418 2.769616 2.694751 2.341403 18 H 3.489803 4.291405 4.078018 4.051262 3.851960 19 O 2.414422 2.702554 2.960891 2.515444 3.448522 20 O 2.795251 2.490975 3.454036 2.995473 4.256587 21 H 3.550060 3.242101 4.352067 3.901311 5.085474 22 O 1.455602 2.044554 2.389047 3.315283 2.546273 23 O 2.304761 2.296688 3.431372 4.311378 3.779246 11 12 13 14 15 11 C 0.000000 12 H 1.089874 0.000000 13 H 1.090684 1.763775 0.000000 14 H 1.089212 1.761974 1.762698 0.000000 15 C 4.527782 4.838527 5.070452 5.132330 0.000000 16 H 4.630595 4.701338 5.297424 5.255971 1.088787 17 H 4.262762 4.717722 4.896709 4.657579 1.088217 18 H 5.573468 5.913967 6.051842 6.167352 1.088771 19 O 4.270917 4.927424 4.331882 4.928673 2.310341 20 O 4.388375 5.075464 4.089729 5.123241 3.615157 21 H 5.331875 5.974735 5.021331 6.082396 3.985003 22 O 3.003933 2.706925 3.473709 3.949743 2.992782 23 O 3.699116 3.228512 3.885482 4.731034 4.034539 16 17 18 19 20 16 H 0.000000 17 H 1.770859 0.000000 18 H 1.769007 1.766080 0.000000 19 O 3.273540 2.491617 2.613539 0.000000 20 O 4.455707 3.849839 3.934080 1.424671 0.000000 21 H 4.854600 4.345735 4.059298 1.873371 0.962115 22 O 2.633055 3.464466 3.933768 3.678350 4.126033 23 O 3.672608 4.654438 4.836947 4.411048 4.526018 21 22 23 21 H 0.000000 22 O 4.765059 0.000000 23 O 5.057097 1.301768 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.531818 1.193750 -1.489007 2 6 0 -1.665138 1.271015 -0.411495 3 1 0 -1.273261 2.235747 -0.095669 4 1 0 -2.729312 1.240494 -0.176075 5 6 0 -0.954809 0.140723 0.320765 6 6 0 0.521364 0.025129 -0.124021 7 1 0 0.553425 -0.087636 -1.205967 8 6 0 1.321327 -1.065748 0.561193 9 1 0 0.717781 -1.973088 0.549763 10 1 0 1.470361 -0.794497 1.607972 11 6 0 2.665313 -1.311676 -0.111417 12 1 0 3.275314 -0.408529 -0.118393 13 1 0 2.529505 -1.634000 -1.144498 14 1 0 3.222200 -2.088102 0.411481 15 6 0 -1.098622 0.291810 1.828284 16 1 0 -0.524708 1.152643 2.167467 17 1 0 -0.742196 -0.595545 2.347685 18 1 0 -2.144572 0.446131 2.088280 19 8 0 -1.597454 -1.116735 0.066227 20 8 0 -1.550381 -1.416011 -1.325860 21 1 0 -2.455289 -1.231008 -1.595272 22 8 0 1.184922 1.287011 0.169446 23 8 0 1.324908 2.050250 -0.875767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5115571 1.0781119 0.8779437 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3815897454 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3653689045 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000085 -0.000201 Ang= -0.03 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) = -537.183074048 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000003269 -0.000000296 -0.000012537 2 6 -0.000011449 0.000002848 0.000013668 3 1 0.000000685 0.000002926 -0.000007636 4 1 -0.000004913 0.000000397 -0.000000951 5 6 -0.000001185 -0.000007876 0.000001124 6 6 -0.000016855 -0.000016746 -0.000010669 7 1 0.000002716 0.000000722 -0.000005719 8 6 0.000002606 0.000012261 -0.000003514 9 1 -0.000006583 -0.000005057 0.000000055 10 1 0.000000551 0.000000863 0.000006834 11 6 -0.000001073 -0.000000118 -0.000001049 12 1 0.000003019 0.000004866 0.000000176 13 1 0.000000251 -0.000001834 -0.000006379 14 1 0.000004336 -0.000005231 0.000003384 15 6 0.000005285 -0.000005089 0.000004011 16 1 0.000001060 0.000005129 -0.000000809 17 1 0.000001668 -0.000005174 0.000004240 18 1 -0.000006679 -0.000002196 0.000000006 19 8 0.000012266 0.000009344 -0.000006109 20 8 0.000013974 -0.000003584 0.000016868 21 1 -0.000019993 0.000004002 -0.000012759 22 8 0.000019599 0.000019181 0.000012159 23 8 -0.000002556 -0.000009337 0.000005603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019993 RMS 0.000007948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023242 RMS 0.000005359 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.52D-08 DEPred=-7.26D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.87D-03 DXMaxT set to 4.89D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00223 0.00323 0.00342 0.00347 Eigenvalues --- 0.00447 0.00694 0.01207 0.03592 0.03783 Eigenvalues --- 0.04335 0.04857 0.05214 0.05473 0.05514 Eigenvalues --- 0.05539 0.05574 0.05686 0.05721 0.05920 Eigenvalues --- 0.07627 0.07708 0.08467 0.12177 0.14717 Eigenvalues --- 0.15604 0.15963 0.16000 0.16000 0.16004 Eigenvalues --- 0.16030 0.16040 0.16108 0.16211 0.16337 Eigenvalues --- 0.16703 0.17080 0.20569 0.22113 0.25672 Eigenvalues --- 0.27478 0.29109 0.29207 0.29487 0.31472 Eigenvalues --- 0.32993 0.34027 0.34064 0.34126 0.34155 Eigenvalues --- 0.34175 0.34199 0.34278 0.34305 0.34353 Eigenvalues --- 0.34521 0.34674 0.35415 0.36657 0.37898 Eigenvalues --- 0.43675 0.56165 0.57460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.06884075D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87917 0.23522 -0.11189 -0.05438 0.05188 Iteration 1 RMS(Cart)= 0.00063114 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 0.00001 -0.00001 0.00003 0.00002 2.05694 R2 2.05626 0.00000 -0.00001 0.00000 0.00000 2.05626 R3 2.06043 0.00000 -0.00002 0.00002 0.00000 2.06043 R4 2.87731 0.00001 0.00001 0.00001 0.00002 2.87733 R5 2.92162 0.00001 -0.00002 0.00001 0.00000 2.92162 R6 2.87594 0.00001 0.00003 0.00000 0.00003 2.87596 R7 2.71160 -0.00001 -0.00002 0.00000 -0.00002 2.71158 R8 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 R9 2.86558 0.00000 -0.00001 -0.00001 -0.00002 2.86557 R10 2.75069 0.00002 0.00000 0.00009 0.00009 2.75078 R11 2.05942 0.00001 -0.00001 0.00002 0.00001 2.05943 R12 2.06278 0.00001 -0.00001 0.00002 0.00001 2.06279 R13 2.87784 0.00001 0.00001 0.00000 0.00002 2.87785 R14 2.05956 0.00001 -0.00001 0.00002 0.00001 2.05957 R15 2.06109 0.00001 -0.00001 0.00002 0.00001 2.06111 R16 2.05831 0.00001 -0.00001 0.00002 0.00001 2.05832 R17 2.05751 0.00000 -0.00001 0.00002 0.00001 2.05751 R18 2.05643 0.00001 -0.00001 0.00002 0.00001 2.05644 R19 2.05748 0.00001 -0.00001 0.00002 0.00001 2.05749 R20 2.69224 -0.00001 -0.00002 0.00005 0.00003 2.69227 R21 1.81813 0.00002 -0.00003 0.00005 0.00002 1.81815 R22 2.45998 -0.00001 -0.00008 0.00002 -0.00006 2.45992 A1 1.88194 -0.00001 0.00001 -0.00004 -0.00002 1.88192 A2 1.90848 0.00000 -0.00002 0.00000 -0.00002 1.90846 A3 1.94577 0.00000 -0.00001 -0.00005 -0.00006 1.94571 A4 1.88983 0.00000 0.00000 0.00003 0.00002 1.88985 A5 1.92896 0.00001 0.00001 0.00005 0.00006 1.92902 A6 1.90785 0.00000 0.00001 0.00002 0.00002 1.90788 A7 1.94183 0.00001 -0.00001 0.00008 0.00007 1.94190 A8 1.93757 0.00000 0.00002 0.00002 0.00004 1.93761 A9 1.93509 0.00000 -0.00001 -0.00003 -0.00004 1.93505 A10 1.96343 -0.00001 0.00000 -0.00004 -0.00004 1.96339 A11 1.88711 0.00000 0.00001 -0.00002 -0.00001 1.88710 A12 1.79301 0.00000 -0.00001 -0.00002 -0.00004 1.79298 A13 1.89852 0.00000 0.00001 0.00005 0.00006 1.89859 A14 2.01250 0.00000 0.00003 -0.00005 -0.00002 2.01248 A15 1.88856 0.00001 -0.00004 0.00009 0.00005 1.88861 A16 1.93816 0.00000 -0.00001 0.00001 0.00000 1.93816 A17 1.85130 0.00000 0.00000 -0.00001 -0.00001 1.85129 A18 1.86717 -0.00001 0.00001 -0.00009 -0.00009 1.86709 A19 1.87763 0.00000 -0.00002 0.00002 0.00001 1.87764 A20 1.90349 0.00000 0.00001 -0.00002 -0.00001 1.90348 A21 1.96293 0.00000 0.00001 -0.00001 0.00000 1.96294 A22 1.86770 0.00000 -0.00002 0.00000 -0.00002 1.86769 A23 1.92802 0.00000 0.00000 0.00001 0.00000 1.92802 A24 1.92110 0.00000 0.00001 0.00000 0.00001 1.92110 A25 1.94223 0.00000 0.00000 0.00000 0.00000 1.94223 A26 1.93497 0.00000 0.00000 0.00000 0.00000 1.93497 A27 1.93296 0.00000 0.00002 -0.00002 0.00000 1.93296 A28 1.88443 0.00000 -0.00001 0.00001 0.00000 1.88444 A29 1.88348 0.00000 -0.00001 0.00001 0.00000 1.88349 A30 1.88359 0.00000 -0.00001 0.00000 0.00000 1.88359 A31 1.91481 0.00000 0.00001 -0.00001 -0.00001 1.91480 A32 1.94002 0.00000 0.00002 0.00000 0.00002 1.94003 A33 1.91920 0.00000 0.00001 -0.00003 -0.00003 1.91917 A34 1.90008 0.00000 -0.00001 0.00002 0.00001 1.90009 A35 1.89645 0.00000 -0.00001 0.00002 0.00000 1.89645 A36 1.89257 0.00000 -0.00001 0.00001 0.00000 1.89257 A37 1.92050 0.00001 0.00000 0.00001 0.00001 1.92051 A38 1.77435 0.00001 0.00000 0.00002 0.00002 1.77436 A39 1.97733 -0.00001 -0.00001 0.00002 0.00000 1.97733 D1 0.89885 0.00000 0.00021 0.00022 0.00042 0.89927 D2 3.09980 0.00000 0.00021 0.00025 0.00046 3.10026 D3 -1.20199 0.00000 0.00021 0.00021 0.00042 -1.20157 D4 -1.19396 0.00000 0.00019 0.00027 0.00045 -1.19351 D5 1.00699 0.00000 0.00019 0.00029 0.00049 1.00748 D6 2.98838 0.00000 0.00019 0.00026 0.00045 2.98883 D7 3.01088 0.00000 0.00018 0.00020 0.00038 3.01125 D8 -1.07136 0.00000 0.00019 0.00022 0.00041 -1.07094 D9 0.91004 0.00000 0.00018 0.00019 0.00037 0.91041 D10 -0.96259 0.00000 0.00027 0.00059 0.00086 -0.96173 D11 3.13060 0.00000 0.00025 0.00057 0.00083 3.13142 D12 1.04125 0.00001 0.00026 0.00066 0.00091 1.04216 D13 3.13401 0.00000 0.00025 0.00053 0.00078 3.13479 D14 0.94401 0.00000 0.00023 0.00051 0.00075 0.94475 D15 -1.14533 0.00000 0.00024 0.00060 0.00083 -1.14450 D16 1.16633 0.00000 0.00026 0.00059 0.00085 1.16718 D17 -1.02367 0.00000 0.00024 0.00057 0.00082 -1.02286 D18 -3.11301 0.00001 0.00025 0.00065 0.00090 -3.11211 D19 -1.20768 0.00000 0.00008 0.00033 0.00041 -1.20727 D20 2.97307 0.00000 0.00008 0.00032 0.00039 2.97346 D21 0.87714 0.00000 0.00007 0.00032 0.00040 0.87753 D22 0.98122 0.00000 0.00009 0.00042 0.00051 0.98174 D23 -1.12121 0.00000 0.00008 0.00041 0.00049 -1.12072 D24 3.06605 0.00000 0.00008 0.00041 0.00049 3.06654 D25 3.00622 0.00000 0.00009 0.00037 0.00046 3.00668 D26 0.90379 0.00000 0.00008 0.00036 0.00044 0.90423 D27 -1.19214 0.00000 0.00008 0.00037 0.00044 -1.19170 D28 1.07107 0.00000 -0.00006 0.00024 0.00019 1.07125 D29 -1.06199 0.00000 -0.00005 0.00018 0.00013 -1.06186 D30 -3.14110 0.00000 -0.00004 0.00024 0.00020 -3.14090 D31 0.81252 0.00000 -0.00001 -0.00009 -0.00010 0.81242 D32 -1.20740 0.00000 0.00001 -0.00010 -0.00009 -1.20749 D33 2.93952 0.00000 -0.00001 -0.00008 -0.00009 2.93943 D34 -1.35689 0.00000 -0.00004 -0.00014 -0.00017 -1.35706 D35 2.90637 0.00000 -0.00001 -0.00014 -0.00016 2.90622 D36 0.77011 0.00000 -0.00004 -0.00012 -0.00016 0.76995 D37 2.91359 0.00000 -0.00004 -0.00007 -0.00011 2.91348 D38 0.89367 0.00000 -0.00002 -0.00008 -0.00010 0.89357 D39 -1.24260 0.00000 -0.00005 -0.00006 -0.00010 -1.24270 D40 -1.76255 0.00000 -0.00029 0.00039 0.00010 -1.76245 D41 0.27210 0.00000 -0.00029 0.00049 0.00019 0.27229 D42 2.34216 0.00000 -0.00030 0.00044 0.00014 2.34230 D43 1.03112 0.00000 0.00004 -0.00002 0.00002 1.03114 D44 -1.06652 0.00000 0.00005 -0.00003 0.00002 -1.06651 D45 3.12622 0.00000 0.00005 -0.00003 0.00002 3.12624 D46 3.12925 0.00000 0.00003 0.00000 0.00003 3.12928 D47 1.03160 0.00000 0.00004 -0.00001 0.00003 1.03163 D48 -1.05884 0.00000 0.00003 0.00000 0.00003 -1.05881 D49 -1.09517 0.00000 0.00001 0.00001 0.00002 -1.09515 D50 3.09037 0.00000 0.00002 -0.00001 0.00002 3.09039 D51 0.99993 0.00000 0.00002 0.00000 0.00002 0.99994 D52 -1.82698 0.00000 -0.00009 0.00026 0.00017 -1.82681 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002678 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-2.007656D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.513337 1.166226 -1.535965 2 6 0 -1.651981 1.276476 -0.461991 3 1 0 -1.248299 2.244333 -0.171630 4 1 0 -2.717876 1.267731 -0.232608 5 6 0 -0.962193 0.157894 0.306988 6 6 0 0.514978 0.009066 -0.124398 7 1 0 0.552395 -0.134249 -1.202557 8 6 0 1.294812 -1.073479 0.596297 9 1 0 0.678358 -1.972125 0.606100 10 1 0 1.441100 -0.775218 1.636098 11 6 0 2.639357 -1.357179 -0.060149 12 1 0 3.262328 -0.463337 -0.088162 13 1 0 2.505464 -1.706276 -1.084751 14 1 0 3.181691 -2.126537 0.487900 15 6 0 -1.113320 0.354032 1.808605 16 1 0 -0.529855 1.216446 2.126841 17 1 0 -0.772273 -0.522788 2.355506 18 1 0 -2.158678 0.529794 2.057134 19 8 0 -1.620868 -1.097280 0.084184 20 8 0 -1.569087 -1.437068 -1.298420 21 1 0 -2.469505 -1.247152 -1.579243 22 8 0 1.194778 1.269105 0.138454 23 8 0 1.352292 2.000934 -0.926502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088484 0.000000 3 H 1.758968 1.088125 0.000000 4 H 1.777627 1.090332 1.765539 0.000000 5 C 2.171858 1.522617 2.159666 2.146002 0.000000 6 C 2.728663 2.532984 2.847418 3.470921 1.546053 7 H 2.463665 2.719901 3.156416 3.687957 2.158252 8 C 4.177142 3.914825 4.250294 4.719111 2.587287 9 H 4.386481 4.138200 4.700572 4.768071 2.705153 10 H 4.749725 4.263634 4.429270 4.996277 2.900526 11 C 5.078432 5.051059 5.300677 5.968236 3.924462 12 H 5.249627 5.226580 5.261577 6.227384 4.288200 13 H 4.960406 5.154512 5.525562 6.070762 4.175730 14 H 6.081250 5.987251 6.258138 6.844346 4.735307 15 C 3.464942 2.509316 2.740946 2.752453 1.521895 16 H 3.792876 2.822202 2.618336 3.218240 2.149259 17 H 4.306447 3.456808 3.777562 3.699954 2.166985 18 H 3.705654 2.675867 2.955642 2.469852 2.152416 19 O 2.785660 2.435978 3.372035 2.626225 1.434906 20 O 2.614704 2.840740 3.863324 3.125957 2.342980 21 H 2.596253 2.878419 3.957674 2.863521 2.793566 22 O 3.185616 2.909403 2.648744 3.930210 2.432225 23 O 3.046311 3.125103 2.718850 4.193489 3.205485 6 7 8 9 10 6 C 0.000000 7 H 1.088285 0.000000 8 C 1.516393 2.160835 0.000000 9 H 2.117885 2.581645 1.089805 0.000000 10 H 2.138259 3.042795 1.091580 1.753641 0.000000 11 C 2.526606 2.675082 1.522895 2.160454 2.156792 12 H 2.787904 2.948544 2.170686 3.071701 2.527294 13 H 2.797626 2.509906 2.166110 2.503591 3.066392 14 H 3.470888 3.706757 2.163560 2.510874 2.484769 15 C 2.550855 3.475647 3.050669 3.172875 2.798219 16 H 2.759986 3.752404 3.303897 3.733553 2.844683 17 H 2.844259 3.816480 2.769642 2.695427 2.341002 18 H 3.489796 4.291439 4.078127 4.051403 3.852107 19 O 2.414404 2.702999 2.960408 2.514794 3.447870 20 O 2.795167 2.491428 3.453124 2.994076 4.255663 21 H 3.549901 3.242272 4.351232 3.900045 5.084680 22 O 1.455649 2.044594 2.389001 3.315260 2.546148 23 O 2.304778 2.296747 3.431361 4.311409 3.779131 11 12 13 14 15 11 C 0.000000 12 H 1.089878 0.000000 13 H 1.090690 1.763783 0.000000 14 H 1.089218 1.761983 1.762706 0.000000 15 C 4.528032 4.838607 5.070698 5.132699 0.000000 16 H 4.631455 4.701975 5.298093 5.257113 1.088790 17 H 4.262724 4.717315 4.896894 4.657660 1.088222 18 H 5.573571 5.914044 6.051915 6.167506 1.088775 19 O 4.270585 4.927190 4.331733 4.928177 2.310311 20 O 4.387562 5.074983 4.089022 5.122128 3.615158 21 H 5.331062 5.974245 5.020522 6.081317 3.985040 22 O 3.003934 2.706930 3.473761 3.949724 2.992337 23 O 3.699193 3.228573 3.885647 4.731094 4.033899 16 17 18 19 20 16 H 0.000000 17 H 1.770872 0.000000 18 H 1.769014 1.766090 0.000000 19 O 3.273543 2.491798 2.613262 0.000000 20 O 4.455732 3.849934 3.933942 1.424686 0.000000 21 H 4.854546 4.345980 4.059235 1.873402 0.962123 22 O 2.632645 3.463451 3.933647 3.678394 4.126370 23 O 3.671622 4.653442 4.836656 4.411360 4.526879 21 22 23 21 H 0.000000 22 O 4.765396 0.000000 23 O 5.057892 1.301736 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.532248 1.192131 -1.490353 2 6 0 -1.665276 1.270706 -0.412890 3 1 0 -1.273205 2.235777 -0.098351 4 1 0 -2.729398 1.240580 -0.177173 5 6 0 -0.954868 0.141162 0.320466 6 6 0 0.521336 0.025178 -0.124112 7 1 0 0.553583 -0.087761 -1.206041 8 6 0 1.320957 -1.065743 0.561415 9 1 0 0.717169 -1.972930 0.550168 10 1 0 1.469979 -0.794280 1.608146 11 6 0 2.664934 -1.312191 -0.111040 12 1 0 3.275185 -0.409209 -0.118170 13 1 0 2.529117 -1.634710 -1.144065 14 1 0 3.221571 -2.088659 0.412075 15 6 0 -1.098733 0.293597 1.827858 16 1 0 -0.525245 1.155043 2.166214 17 1 0 -0.741869 -0.593092 2.348106 18 1 0 -2.144765 0.447650 2.087697 19 8 0 -1.597447 -1.116553 0.067091 20 8 0 -1.550122 -1.417258 -1.324695 21 1 0 -2.454946 -1.232391 -1.594509 22 8 0 1.185236 1.286947 0.169298 23 8 0 1.325453 2.050063 -0.875934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5115131 1.0782513 0.8778650 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3809523592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3647317528 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000291 0.000036 0.000046 Ang= 0.03 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) = -537.183074045 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000003752 0.000002288 -0.000008014 2 6 -0.000002074 -0.000003481 0.000009381 3 1 0.000003737 0.000003954 -0.000003934 4 1 -0.000002325 0.000000723 0.000000360 5 6 -0.000001852 -0.000010769 0.000010396 6 6 -0.000000230 -0.000000449 -0.000010171 7 1 0.000002012 0.000002450 -0.000001568 8 6 0.000002019 -0.000002546 0.000000578 9 1 -0.000000280 -0.000001162 0.000000237 10 1 0.000001008 0.000000492 0.000002540 11 6 -0.000002048 0.000001495 -0.000000232 12 1 0.000002154 0.000002698 0.000000076 13 1 0.000000160 -0.000000865 -0.000002766 14 1 0.000002193 -0.000002398 0.000001880 15 6 0.000004723 0.000001744 -0.000000002 16 1 -0.000000182 0.000001004 -0.000000573 17 1 -0.000000417 -0.000002750 0.000001427 18 1 -0.000004163 -0.000002413 -0.000000063 19 8 -0.000000689 0.000004588 -0.000017553 20 8 0.000010827 0.000001035 0.000020526 21 1 -0.000013706 0.000001419 -0.000008401 22 8 -0.000002929 -0.000004194 0.000022831 23 8 -0.000001690 0.000007134 -0.000016955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022831 RMS 0.000006281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018024 RMS 0.000003937 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 3.28D-09 DEPred=-2.01D-08 R=-1.64D-01 Trust test=-1.64D-01 RLast= 3.19D-03 DXMaxT set to 2.45D-01 ITU= -1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00200 0.00323 0.00347 0.00379 Eigenvalues --- 0.00455 0.00700 0.01220 0.03590 0.03741 Eigenvalues --- 0.04584 0.04856 0.05199 0.05473 0.05528 Eigenvalues --- 0.05568 0.05604 0.05646 0.05731 0.06011 Eigenvalues --- 0.07688 0.07938 0.08526 0.12174 0.15520 Eigenvalues --- 0.15871 0.15889 0.16000 0.16001 0.16010 Eigenvalues --- 0.16026 0.16045 0.16127 0.16356 0.16509 Eigenvalues --- 0.16773 0.17295 0.21007 0.22131 0.25694 Eigenvalues --- 0.27808 0.29113 0.29296 0.30030 0.31198 Eigenvalues --- 0.33220 0.34026 0.34066 0.34138 0.34153 Eigenvalues --- 0.34156 0.34194 0.34269 0.34305 0.34466 Eigenvalues --- 0.34579 0.34834 0.35424 0.35688 0.37617 Eigenvalues --- 0.43936 0.54424 0.60816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.25449399D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87078 0.19383 -0.08023 -0.01365 0.02927 Iteration 1 RMS(Cart)= 0.00012362 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05694 0.00001 0.00000 0.00002 0.00002 2.05696 R2 2.05626 0.00000 0.00000 0.00000 0.00001 2.05626 R3 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R4 2.87733 0.00000 0.00000 0.00002 0.00001 2.87734 R5 2.92162 0.00000 0.00000 0.00001 0.00001 2.92163 R6 2.87596 0.00000 0.00000 0.00001 0.00001 2.87598 R7 2.71158 0.00000 0.00000 -0.00001 -0.00002 2.71156 R8 2.05656 0.00000 0.00000 0.00000 0.00000 2.05657 R9 2.86557 0.00001 0.00000 0.00001 0.00001 2.86558 R10 2.75078 0.00000 0.00001 0.00001 0.00002 2.75080 R11 2.05943 0.00000 0.00000 0.00000 0.00000 2.05944 R12 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R13 2.87785 0.00000 0.00000 0.00001 0.00001 2.87787 R14 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R15 2.06111 0.00000 0.00000 0.00001 0.00001 2.06111 R16 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R17 2.05751 0.00000 0.00000 0.00000 0.00000 2.05752 R18 2.05644 0.00000 0.00000 0.00001 0.00001 2.05645 R19 2.05749 0.00000 0.00000 0.00001 0.00001 2.05750 R20 2.69227 -0.00001 0.00000 -0.00002 -0.00003 2.69224 R21 1.81815 0.00002 0.00000 0.00002 0.00002 1.81817 R22 2.45992 0.00002 -0.00001 0.00002 0.00001 2.45993 A1 1.88192 0.00000 0.00000 -0.00005 -0.00005 1.88187 A2 1.90846 0.00000 0.00000 0.00001 0.00000 1.90846 A3 1.94571 0.00000 -0.00001 -0.00001 -0.00002 1.94569 A4 1.88985 0.00000 0.00000 0.00001 0.00002 1.88987 A5 1.92902 0.00000 0.00000 0.00002 0.00002 1.92904 A6 1.90788 0.00000 0.00001 0.00002 0.00003 1.90790 A7 1.94190 -0.00001 -0.00003 -0.00001 -0.00004 1.94186 A8 1.93761 0.00000 0.00000 0.00002 0.00002 1.93763 A9 1.93505 0.00000 0.00001 -0.00004 -0.00003 1.93502 A10 1.96339 0.00000 0.00000 0.00000 0.00001 1.96340 A11 1.88710 0.00001 0.00003 0.00002 0.00004 1.88714 A12 1.79298 0.00000 0.00000 0.00001 0.00001 1.79299 A13 1.89859 0.00000 0.00001 0.00002 0.00003 1.89861 A14 2.01248 0.00001 0.00002 0.00002 0.00003 2.01252 A15 1.88861 -0.00001 -0.00004 -0.00001 -0.00005 1.88856 A16 1.93816 0.00000 0.00000 0.00002 0.00002 1.93817 A17 1.85129 0.00000 -0.00002 -0.00001 -0.00003 1.85126 A18 1.86709 0.00000 0.00003 -0.00004 -0.00001 1.86708 A19 1.87764 0.00000 0.00001 0.00000 0.00001 1.87765 A20 1.90348 0.00000 0.00000 -0.00001 0.00000 1.90348 A21 1.96294 0.00000 -0.00001 0.00001 0.00000 1.96294 A22 1.86769 0.00000 0.00000 0.00000 -0.00001 1.86768 A23 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A24 1.92110 0.00000 0.00000 0.00000 -0.00001 1.92110 A25 1.94223 0.00000 0.00000 0.00000 0.00000 1.94223 A26 1.93497 0.00000 0.00000 0.00000 0.00000 1.93497 A27 1.93296 0.00000 0.00000 0.00001 0.00000 1.93296 A28 1.88444 0.00000 0.00000 0.00000 0.00000 1.88444 A29 1.88349 0.00000 0.00000 0.00000 0.00000 1.88348 A30 1.88359 0.00000 0.00000 0.00000 0.00000 1.88358 A31 1.91480 0.00000 0.00000 -0.00001 0.00000 1.91480 A32 1.94003 0.00000 0.00000 0.00002 0.00001 1.94005 A33 1.91917 0.00000 0.00000 -0.00002 -0.00002 1.91915 A34 1.90009 0.00000 0.00000 0.00001 0.00001 1.90010 A35 1.89645 0.00000 0.00000 0.00001 0.00001 1.89646 A36 1.89257 0.00000 0.00000 -0.00001 -0.00001 1.89256 A37 1.92051 0.00001 0.00000 0.00002 0.00002 1.92053 A38 1.77436 0.00001 0.00000 0.00004 0.00004 1.77440 A39 1.97733 -0.00001 0.00001 -0.00005 -0.00004 1.97729 D1 0.89927 0.00000 0.00012 0.00009 0.00021 0.89948 D2 3.10026 0.00000 0.00009 0.00010 0.00020 3.10046 D3 -1.20157 0.00000 0.00010 0.00011 0.00020 -1.20137 D4 -1.19351 0.00000 0.00012 0.00015 0.00027 -1.19324 D5 1.00748 0.00000 0.00010 0.00016 0.00026 1.00774 D6 2.98883 0.00000 0.00010 0.00016 0.00026 2.98909 D7 3.01125 0.00000 0.00011 0.00011 0.00022 3.01147 D8 -1.07094 0.00000 0.00009 0.00012 0.00020 -1.07074 D9 0.91041 0.00000 0.00009 0.00012 0.00021 0.91062 D10 -0.96173 0.00000 -0.00007 0.00005 -0.00002 -0.96175 D11 3.13142 0.00000 -0.00008 -0.00001 -0.00009 3.13133 D12 1.04216 0.00000 -0.00010 0.00004 -0.00007 1.04210 D13 3.13479 0.00000 -0.00004 0.00003 -0.00001 3.13478 D14 0.94475 0.00000 -0.00006 -0.00003 -0.00008 0.94467 D15 -1.14450 0.00000 -0.00008 0.00002 -0.00006 -1.14456 D16 1.16718 0.00000 -0.00006 0.00000 -0.00005 1.16713 D17 -1.02286 0.00000 -0.00007 -0.00005 -0.00012 -1.02298 D18 -3.11211 0.00000 -0.00009 0.00000 -0.00010 -3.11221 D19 -1.20727 0.00000 0.00009 0.00016 0.00024 -1.20703 D20 2.97346 0.00000 0.00008 0.00014 0.00022 2.97368 D21 0.87753 0.00000 0.00009 0.00015 0.00024 0.87777 D22 0.98174 0.00000 0.00004 0.00016 0.00020 0.98194 D23 -1.12072 0.00000 0.00004 0.00014 0.00018 -1.12054 D24 3.06654 0.00000 0.00004 0.00015 0.00020 3.06673 D25 3.00668 0.00000 0.00008 0.00018 0.00026 3.00694 D26 0.90423 0.00000 0.00007 0.00016 0.00024 0.90447 D27 -1.19170 0.00000 0.00008 0.00018 0.00025 -1.19144 D28 1.07125 0.00000 0.00007 -0.00003 0.00004 1.07130 D29 -1.06186 0.00000 0.00009 0.00000 0.00009 -1.06178 D30 -3.14090 0.00000 0.00007 -0.00002 0.00006 -3.14085 D31 0.81242 0.00000 0.00004 -0.00008 -0.00004 0.81238 D32 -1.20749 0.00000 0.00004 -0.00008 -0.00004 -1.20752 D33 2.93943 0.00000 0.00005 -0.00008 -0.00003 2.93940 D34 -1.35706 0.00000 0.00003 -0.00014 -0.00011 -1.35718 D35 2.90622 0.00000 0.00003 -0.00014 -0.00011 2.90611 D36 0.76995 0.00000 0.00003 -0.00013 -0.00011 0.76984 D37 2.91348 0.00000 0.00003 -0.00011 -0.00008 2.91339 D38 0.89357 0.00000 0.00003 -0.00011 -0.00008 0.89349 D39 -1.24270 0.00000 0.00003 -0.00011 -0.00008 -1.24278 D40 -1.76245 0.00000 -0.00027 0.00036 0.00010 -1.76236 D41 0.27229 0.00000 -0.00029 0.00038 0.00009 0.27238 D42 2.34230 0.00000 -0.00028 0.00037 0.00009 2.34239 D43 1.03114 0.00000 0.00000 -0.00004 -0.00003 1.03111 D44 -1.06651 0.00000 0.00000 -0.00004 -0.00004 -1.06654 D45 3.12624 0.00000 0.00000 -0.00004 -0.00003 3.12620 D46 3.12928 0.00000 0.00001 -0.00003 -0.00002 3.12926 D47 1.03163 0.00000 0.00001 -0.00003 -0.00002 1.03161 D48 -1.05881 0.00000 0.00001 -0.00003 -0.00002 -1.05883 D49 -1.09515 0.00000 0.00000 -0.00003 -0.00003 -1.09518 D50 3.09039 0.00000 0.00000 -0.00003 -0.00003 3.09035 D51 0.99994 0.00000 0.00000 -0.00003 -0.00003 0.99991 D52 -1.82681 0.00000 -0.00013 0.00004 -0.00010 -1.82690 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.748092D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5461 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4349 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5164 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4556 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5229 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0907 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0888 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0888 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4247 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9621 -DE/DX = 0.0 ! ! R22 R(22,23) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8259 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3466 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4809 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2805 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5247 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3132 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.2628 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.0169 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.87 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.4942 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.1228 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.73 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7812 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.3069 -DE/DX = 0.0 ! ! A15 A(5,6,22) 108.2094 -DE/DX = 0.0 ! ! A16 A(7,6,8) 111.0482 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.0711 -DE/DX = 0.0 ! ! A18 A(8,6,22) 106.9761 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.5807 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.0614 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.468 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.0105 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.4674 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0711 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.2817 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.8655 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.7504 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9702 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9158 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9216 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.7099 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1558 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9603 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8672 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6586 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4366 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.0372 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.6636 -DE/DX = 0.0 ! ! A39 A(6,22,23) 113.2927 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 51.5245 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 177.6319 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -68.8451 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -68.383 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.7244 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 171.2474 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.5321 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3605 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 52.1625 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -55.1028 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 179.4172 -DE/DX = 0.0 ! ! D12 D(2,5,6,22) 59.7116 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 179.6104 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 54.1304 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) -65.5751 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 66.8747 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -58.6053 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) -178.3109 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -69.1715 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 170.3669 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 50.2788 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.2493 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.2123 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.6996 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 172.2704 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 51.8088 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.2793 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.3783 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -60.8403 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.9605 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 46.5482 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -69.1839 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 168.4168 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.7539 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 166.514 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 44.1147 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 166.9299 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) 51.1978 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -71.2015 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -100.981 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 15.6013 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 134.204 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.0799 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.1064 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.1201 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.2945 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.1082 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.6653 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.7476 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.0661 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.2926 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -104.6683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.513337 1.166226 -1.535965 2 6 0 -1.651981 1.276476 -0.461991 3 1 0 -1.248299 2.244333 -0.171630 4 1 0 -2.717876 1.267731 -0.232608 5 6 0 -0.962193 0.157894 0.306988 6 6 0 0.514978 0.009066 -0.124398 7 1 0 0.552395 -0.134249 -1.202557 8 6 0 1.294812 -1.073479 0.596297 9 1 0 0.678358 -1.972125 0.606100 10 1 0 1.441100 -0.775218 1.636098 11 6 0 2.639357 -1.357179 -0.060149 12 1 0 3.262328 -0.463337 -0.088162 13 1 0 2.505464 -1.706276 -1.084751 14 1 0 3.181691 -2.126537 0.487900 15 6 0 -1.113320 0.354032 1.808605 16 1 0 -0.529855 1.216446 2.126841 17 1 0 -0.772273 -0.522788 2.355506 18 1 0 -2.158678 0.529794 2.057134 19 8 0 -1.620868 -1.097280 0.084184 20 8 0 -1.569087 -1.437068 -1.298420 21 1 0 -2.469505 -1.247152 -1.579243 22 8 0 1.194778 1.269105 0.138454 23 8 0 1.352292 2.000934 -0.926502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088484 0.000000 3 H 1.758968 1.088125 0.000000 4 H 1.777627 1.090332 1.765539 0.000000 5 C 2.171858 1.522617 2.159666 2.146002 0.000000 6 C 2.728663 2.532984 2.847418 3.470921 1.546053 7 H 2.463665 2.719901 3.156416 3.687957 2.158252 8 C 4.177142 3.914825 4.250294 4.719111 2.587287 9 H 4.386481 4.138200 4.700572 4.768071 2.705153 10 H 4.749725 4.263634 4.429270 4.996277 2.900526 11 C 5.078432 5.051059 5.300677 5.968236 3.924462 12 H 5.249627 5.226580 5.261577 6.227384 4.288200 13 H 4.960406 5.154512 5.525562 6.070762 4.175730 14 H 6.081250 5.987251 6.258138 6.844346 4.735307 15 C 3.464942 2.509316 2.740946 2.752453 1.521895 16 H 3.792876 2.822202 2.618336 3.218240 2.149259 17 H 4.306447 3.456808 3.777562 3.699954 2.166985 18 H 3.705654 2.675867 2.955642 2.469852 2.152416 19 O 2.785660 2.435978 3.372035 2.626225 1.434906 20 O 2.614704 2.840740 3.863324 3.125957 2.342980 21 H 2.596253 2.878419 3.957674 2.863521 2.793566 22 O 3.185616 2.909403 2.648744 3.930210 2.432225 23 O 3.046311 3.125103 2.718850 4.193489 3.205485 6 7 8 9 10 6 C 0.000000 7 H 1.088285 0.000000 8 C 1.516393 2.160835 0.000000 9 H 2.117885 2.581645 1.089805 0.000000 10 H 2.138259 3.042795 1.091580 1.753641 0.000000 11 C 2.526606 2.675082 1.522895 2.160454 2.156792 12 H 2.787904 2.948544 2.170686 3.071701 2.527294 13 H 2.797626 2.509906 2.166110 2.503591 3.066392 14 H 3.470888 3.706757 2.163560 2.510874 2.484769 15 C 2.550855 3.475647 3.050669 3.172875 2.798219 16 H 2.759986 3.752404 3.303897 3.733553 2.844683 17 H 2.844259 3.816480 2.769642 2.695427 2.341002 18 H 3.489796 4.291439 4.078127 4.051403 3.852107 19 O 2.414404 2.702999 2.960408 2.514794 3.447870 20 O 2.795167 2.491428 3.453124 2.994076 4.255663 21 H 3.549901 3.242272 4.351232 3.900045 5.084680 22 O 1.455649 2.044594 2.389001 3.315260 2.546148 23 O 2.304778 2.296747 3.431361 4.311409 3.779131 11 12 13 14 15 11 C 0.000000 12 H 1.089878 0.000000 13 H 1.090690 1.763783 0.000000 14 H 1.089218 1.761983 1.762706 0.000000 15 C 4.528032 4.838607 5.070698 5.132699 0.000000 16 H 4.631455 4.701975 5.298093 5.257113 1.088790 17 H 4.262724 4.717315 4.896894 4.657660 1.088222 18 H 5.573571 5.914044 6.051915 6.167506 1.088775 19 O 4.270585 4.927190 4.331733 4.928177 2.310311 20 O 4.387562 5.074983 4.089022 5.122128 3.615158 21 H 5.331062 5.974245 5.020522 6.081317 3.985040 22 O 3.003934 2.706930 3.473761 3.949724 2.992337 23 O 3.699193 3.228573 3.885647 4.731094 4.033899 16 17 18 19 20 16 H 0.000000 17 H 1.770872 0.000000 18 H 1.769014 1.766090 0.000000 19 O 3.273543 2.491798 2.613262 0.000000 20 O 4.455732 3.849934 3.933942 1.424686 0.000000 21 H 4.854546 4.345980 4.059235 1.873402 0.962123 22 O 2.632645 3.463451 3.933647 3.678394 4.126370 23 O 3.671622 4.653442 4.836656 4.411360 4.526879 21 22 23 21 H 0.000000 22 O 4.765396 0.000000 23 O 5.057892 1.301736 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.532248 1.192131 -1.490353 2 6 0 -1.665276 1.270706 -0.412890 3 1 0 -1.273205 2.235777 -0.098351 4 1 0 -2.729398 1.240580 -0.177173 5 6 0 -0.954868 0.141162 0.320466 6 6 0 0.521336 0.025178 -0.124112 7 1 0 0.553583 -0.087761 -1.206041 8 6 0 1.320957 -1.065743 0.561415 9 1 0 0.717169 -1.972930 0.550168 10 1 0 1.469979 -0.794280 1.608146 11 6 0 2.664934 -1.312191 -0.111040 12 1 0 3.275185 -0.409209 -0.118170 13 1 0 2.529117 -1.634710 -1.144065 14 1 0 3.221571 -2.088659 0.412075 15 6 0 -1.098733 0.293597 1.827858 16 1 0 -0.525245 1.155043 2.166214 17 1 0 -0.741869 -0.593092 2.348106 18 1 0 -2.144765 0.447650 2.087697 19 8 0 -1.597447 -1.116553 0.067091 20 8 0 -1.550122 -1.417258 -1.324695 21 1 0 -2.454946 -1.232391 -1.594509 22 8 0 1.185236 1.286947 0.169298 23 8 0 1.325453 2.050063 -0.875934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5115131 1.0782513 0.8778650 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37280 -19.32351 -19.32115 -19.32008 -10.36532 Alpha occ. eigenvalues -- -10.35073 -10.29239 -10.28797 -10.28383 -10.27713 Alpha occ. eigenvalues -- -1.30687 -1.24723 -1.03827 -0.99114 -0.88505 Alpha occ. eigenvalues -- -0.87588 -0.80671 -0.78419 -0.70947 -0.67931 Alpha occ. eigenvalues -- -0.64527 -0.62470 -0.59643 -0.57409 -0.56345 Alpha occ. eigenvalues -- -0.55745 -0.54781 -0.52494 -0.50312 -0.49449 Alpha occ. eigenvalues -- -0.48616 -0.47484 -0.46737 -0.45072 -0.44158 Alpha occ. eigenvalues -- -0.43381 -0.42261 -0.40222 -0.37618 -0.36588 Alpha occ. eigenvalues -- -0.35176 Alpha virt. eigenvalues -- 0.02719 0.03328 0.03557 0.04411 0.05202 Alpha virt. eigenvalues -- 0.05250 0.05678 0.06109 0.06683 0.07206 Alpha virt. eigenvalues -- 0.07932 0.08192 0.09067 0.09181 0.10142 Alpha virt. eigenvalues -- 0.10932 0.11211 0.11858 0.12136 0.12411 Alpha virt. eigenvalues -- 0.12840 0.13091 0.13428 0.13813 0.14188 Alpha virt. eigenvalues -- 0.14388 0.14822 0.15368 0.15578 0.16014 Alpha virt. eigenvalues -- 0.16137 0.16926 0.17692 0.18061 0.18736 Alpha virt. eigenvalues -- 0.19011 0.19711 0.20251 0.20442 0.20847 Alpha virt. eigenvalues -- 0.21613 0.22006 0.22362 0.23237 0.23462 Alpha virt. eigenvalues -- 0.23641 0.24289 0.24525 0.25186 0.25389 Alpha virt. eigenvalues -- 0.26095 0.26237 0.26756 0.27061 0.27524 Alpha virt. eigenvalues -- 0.28394 0.28760 0.28951 0.29293 0.30009 Alpha virt. eigenvalues -- 0.30503 0.30947 0.31302 0.31654 0.32581 Alpha virt. eigenvalues -- 0.33014 0.33244 0.33671 0.33712 0.34201 Alpha virt. eigenvalues -- 0.35178 0.35761 0.36424 0.36617 0.36888 Alpha virt. eigenvalues -- 0.37161 0.38291 0.38451 0.38580 0.38849 Alpha virt. eigenvalues -- 0.39170 0.39394 0.39658 0.40616 0.40848 Alpha virt. eigenvalues -- 0.41345 0.41967 0.42213 0.42420 0.43112 Alpha virt. eigenvalues -- 0.43455 0.43931 0.44134 0.44572 0.44752 Alpha virt. eigenvalues -- 0.45269 0.46276 0.46463 0.47301 0.47421 Alpha virt. eigenvalues -- 0.47472 0.48078 0.48618 0.48995 0.49450 Alpha virt. eigenvalues -- 0.49932 0.49948 0.50120 0.51095 0.51514 Alpha virt. eigenvalues -- 0.52148 0.52398 0.53235 0.53818 0.54187 Alpha virt. eigenvalues -- 0.54796 0.55186 0.55461 0.55921 0.56729 Alpha virt. eigenvalues -- 0.57040 0.57755 0.58104 0.58379 0.58956 Alpha virt. eigenvalues -- 0.59607 0.59924 0.60757 0.61465 0.61792 Alpha virt. eigenvalues -- 0.62242 0.62821 0.63610 0.64073 0.64280 Alpha virt. eigenvalues -- 0.65330 0.65950 0.66910 0.67725 0.68087 Alpha virt. eigenvalues -- 0.69308 0.69836 0.70300 0.70553 0.71842 Alpha virt. eigenvalues -- 0.72461 0.73072 0.73348 0.74013 0.74886 Alpha virt. eigenvalues -- 0.75771 0.76058 0.76692 0.77241 0.77810 Alpha virt. eigenvalues -- 0.78630 0.78920 0.79855 0.80136 0.80708 Alpha virt. eigenvalues -- 0.80860 0.81653 0.82576 0.82835 0.83587 Alpha virt. eigenvalues -- 0.83996 0.84239 0.84729 0.85219 0.85852 Alpha virt. eigenvalues -- 0.86580 0.86834 0.87704 0.88217 0.88858 Alpha virt. eigenvalues -- 0.89423 0.89917 0.90811 0.91035 0.91633 Alpha virt. eigenvalues -- 0.92206 0.92995 0.93576 0.93911 0.94787 Alpha virt. eigenvalues -- 0.95150 0.95629 0.95798 0.96383 0.97098 Alpha virt. eigenvalues -- 0.97427 0.98035 0.98379 0.98857 0.99347 Alpha virt. eigenvalues -- 0.99783 1.00770 1.00847 1.01311 1.02588 Alpha virt. eigenvalues -- 1.03596 1.03753 1.03916 1.04740 1.05259 Alpha virt. eigenvalues -- 1.05950 1.06713 1.07853 1.08120 1.08420 Alpha virt. eigenvalues -- 1.09599 1.10190 1.10509 1.11617 1.12154 Alpha virt. eigenvalues -- 1.12749 1.13328 1.13849 1.14273 1.14416 Alpha virt. eigenvalues -- 1.14810 1.15506 1.16736 1.17778 1.17943 Alpha virt. eigenvalues -- 1.18820 1.19620 1.20262 1.20527 1.21284 Alpha virt. eigenvalues -- 1.21852 1.23380 1.23897 1.24298 1.24547 Alpha virt. eigenvalues -- 1.25806 1.25945 1.26685 1.27534 1.28513 Alpha virt. eigenvalues -- 1.28987 1.29499 1.30135 1.32200 1.32456 Alpha virt. eigenvalues -- 1.33657 1.34125 1.34320 1.34822 1.35368 Alpha virt. eigenvalues -- 1.36288 1.36448 1.37400 1.37945 1.39041 Alpha virt. eigenvalues -- 1.39454 1.40107 1.41407 1.41799 1.42783 Alpha virt. eigenvalues -- 1.43650 1.44429 1.44981 1.45822 1.46040 Alpha virt. eigenvalues -- 1.46655 1.48037 1.48373 1.48566 1.48890 Alpha virt. eigenvalues -- 1.50032 1.51321 1.51422 1.52643 1.53186 Alpha virt. eigenvalues -- 1.53625 1.54181 1.55127 1.55674 1.56283 Alpha virt. eigenvalues -- 1.56970 1.57552 1.57663 1.58564 1.58787 Alpha virt. eigenvalues -- 1.59985 1.60579 1.60781 1.61288 1.61897 Alpha virt. eigenvalues -- 1.62234 1.62952 1.63565 1.64372 1.65219 Alpha virt. eigenvalues -- 1.65681 1.66244 1.67265 1.67954 1.68325 Alpha virt. eigenvalues -- 1.69426 1.69849 1.70835 1.71000 1.72273 Alpha virt. eigenvalues -- 1.73029 1.73628 1.73981 1.74507 1.75050 Alpha virt. eigenvalues -- 1.75948 1.76790 1.77268 1.77877 1.78470 Alpha virt. eigenvalues -- 1.78808 1.80278 1.81957 1.82243 1.82572 Alpha virt. eigenvalues -- 1.83791 1.84898 1.85443 1.85918 1.86283 Alpha virt. eigenvalues -- 1.87376 1.88948 1.89210 1.89794 1.90448 Alpha virt. eigenvalues -- 1.91559 1.91967 1.93087 1.93865 1.94740 Alpha virt. eigenvalues -- 1.95865 1.96686 1.97523 1.97725 1.98197 Alpha virt. eigenvalues -- 1.99140 1.99994 2.01432 2.01803 2.03496 Alpha virt. eigenvalues -- 2.04568 2.05667 2.06192 2.08047 2.08251 Alpha virt. eigenvalues -- 2.09178 2.10160 2.10623 2.12216 2.13534 Alpha virt. eigenvalues -- 2.13635 2.14211 2.14518 2.15525 2.16263 Alpha virt. eigenvalues -- 2.17118 2.17530 2.18816 2.19225 2.19988 Alpha virt. eigenvalues -- 2.21665 2.21818 2.23109 2.23981 2.24281 Alpha virt. eigenvalues -- 2.25897 2.26352 2.27140 2.27981 2.29748 Alpha virt. eigenvalues -- 2.30836 2.32655 2.33240 2.33739 2.34786 Alpha virt. eigenvalues -- 2.35327 2.35668 2.36912 2.37982 2.38685 Alpha virt. eigenvalues -- 2.39351 2.41168 2.41741 2.42554 2.44094 Alpha virt. eigenvalues -- 2.44993 2.47075 2.47735 2.49950 2.50505 Alpha virt. eigenvalues -- 2.51924 2.52969 2.53731 2.55628 2.57279 Alpha virt. eigenvalues -- 2.58130 2.59139 2.62441 2.63329 2.65054 Alpha virt. eigenvalues -- 2.65309 2.67202 2.68732 2.70248 2.72752 Alpha virt. eigenvalues -- 2.74061 2.76620 2.77711 2.79603 2.80785 Alpha virt. eigenvalues -- 2.82378 2.83001 2.84498 2.86283 2.90082 Alpha virt. eigenvalues -- 2.90373 2.90735 2.93716 2.95059 2.97825 Alpha virt. eigenvalues -- 3.00167 3.02340 3.04108 3.04785 3.08457 Alpha virt. eigenvalues -- 3.10102 3.10600 3.13805 3.16680 3.17554 Alpha virt. eigenvalues -- 3.18388 3.20813 3.21757 3.23481 3.25223 Alpha virt. eigenvalues -- 3.26601 3.27053 3.28408 3.29786 3.31726 Alpha virt. eigenvalues -- 3.32768 3.35084 3.35972 3.38590 3.39169 Alpha virt. eigenvalues -- 3.40665 3.42080 3.43519 3.44142 3.45093 Alpha virt. eigenvalues -- 3.45589 3.47803 3.48190 3.48938 3.50327 Alpha virt. eigenvalues -- 3.51653 3.52806 3.53327 3.53905 3.54626 Alpha virt. eigenvalues -- 3.56293 3.57540 3.58514 3.59393 3.61005 Alpha virt. eigenvalues -- 3.62652 3.62936 3.64695 3.64982 3.65509 Alpha virt. eigenvalues -- 3.67016 3.68383 3.68704 3.69290 3.70707 Alpha virt. eigenvalues -- 3.71375 3.72569 3.73658 3.74848 3.75654 Alpha virt. eigenvalues -- 3.76610 3.77345 3.78440 3.79652 3.80383 Alpha virt. eigenvalues -- 3.81868 3.83039 3.83990 3.85805 3.86938 Alpha virt. eigenvalues -- 3.88404 3.88968 3.90260 3.90462 3.91927 Alpha virt. eigenvalues -- 3.93579 3.94662 3.95511 3.96118 3.97086 Alpha virt. eigenvalues -- 3.99074 4.00112 4.01350 4.02432 4.04619 Alpha virt. eigenvalues -- 4.05010 4.05768 4.06572 4.07042 4.08643 Alpha virt. eigenvalues -- 4.10395 4.11805 4.12408 4.13257 4.14317 Alpha virt. eigenvalues -- 4.15925 4.17090 4.17928 4.18476 4.19521 Alpha virt. eigenvalues -- 4.20716 4.22911 4.22956 4.23820 4.25968 Alpha virt. eigenvalues -- 4.28807 4.29133 4.30710 4.32698 4.33356 Alpha virt. eigenvalues -- 4.34908 4.35711 4.35904 4.38484 4.40190 Alpha virt. eigenvalues -- 4.41414 4.43211 4.44431 4.45868 4.47074 Alpha virt. eigenvalues -- 4.48382 4.49140 4.51018 4.52901 4.53235 Alpha virt. eigenvalues -- 4.54134 4.55589 4.56767 4.58254 4.59087 Alpha virt. eigenvalues -- 4.60840 4.61448 4.62547 4.62816 4.64640 Alpha virt. eigenvalues -- 4.65070 4.66121 4.66839 4.68167 4.69844 Alpha virt. eigenvalues -- 4.70746 4.72477 4.73089 4.74899 4.76712 Alpha virt. eigenvalues -- 4.79063 4.79577 4.81348 4.82160 4.83074 Alpha virt. eigenvalues -- 4.84492 4.86874 4.90624 4.92034 4.93040 Alpha virt. eigenvalues -- 4.93786 4.96126 4.97312 4.98147 5.00090 Alpha virt. eigenvalues -- 5.01103 5.03084 5.03726 5.04475 5.06076 Alpha virt. eigenvalues -- 5.08210 5.09940 5.10692 5.12069 5.12333 Alpha virt. eigenvalues -- 5.13841 5.15425 5.16370 5.17746 5.19477 Alpha virt. eigenvalues -- 5.21766 5.23349 5.23804 5.25143 5.25527 Alpha virt. eigenvalues -- 5.26555 5.27957 5.29683 5.30847 5.33248 Alpha virt. eigenvalues -- 5.34675 5.35616 5.37305 5.39013 5.40637 Alpha virt. eigenvalues -- 5.41338 5.44692 5.46197 5.46791 5.48871 Alpha virt. eigenvalues -- 5.49629 5.53412 5.55361 5.57517 5.59824 Alpha virt. eigenvalues -- 5.61978 5.62641 5.65651 5.67072 5.68885 Alpha virt. eigenvalues -- 5.69528 5.76945 5.79130 5.81609 5.84320 Alpha virt. eigenvalues -- 5.86444 5.88033 5.89170 5.92876 5.93881 Alpha virt. eigenvalues -- 5.95952 5.98381 6.00102 6.01697 6.03072 Alpha virt. eigenvalues -- 6.04430 6.06397 6.09460 6.10332 6.12259 Alpha virt. eigenvalues -- 6.14307 6.23870 6.24447 6.28366 6.31182 Alpha virt. eigenvalues -- 6.33195 6.34412 6.39155 6.40845 6.47499 Alpha virt. eigenvalues -- 6.48130 6.50200 6.52568 6.54099 6.59237 Alpha virt. eigenvalues -- 6.61006 6.61873 6.64786 6.65951 6.68268 Alpha virt. eigenvalues -- 6.68979 6.70932 6.72081 6.74233 6.76372 Alpha virt. eigenvalues -- 6.77925 6.79389 6.85119 6.86058 6.87152 Alpha virt. eigenvalues -- 6.93850 6.94980 6.96991 6.99772 7.02733 Alpha virt. eigenvalues -- 7.04547 7.06135 7.10924 7.14295 7.16886 Alpha virt. eigenvalues -- 7.20168 7.22025 7.25236 7.27378 7.30224 Alpha virt. eigenvalues -- 7.34901 7.40136 7.46646 7.50482 7.57707 Alpha virt. eigenvalues -- 7.66089 7.78538 7.86701 7.91413 7.94617 Alpha virt. eigenvalues -- 8.26974 8.36722 8.43734 13.69281 15.64576 Alpha virt. eigenvalues -- 15.87653 16.18744 17.48279 17.88102 18.22046 Alpha virt. eigenvalues -- 18.27575 18.55230 19.63507 Beta occ. eigenvalues -- -19.36385 -19.32342 -19.32008 -19.30434 -10.36502 Beta occ. eigenvalues -- -10.35103 -10.29226 -10.28797 -10.28384 -10.27714 Beta occ. eigenvalues -- -1.27852 -1.24703 -1.03697 -0.96609 -0.87841 Beta occ. eigenvalues -- -0.86911 -0.80655 -0.77791 -0.70834 -0.67675 Beta occ. eigenvalues -- -0.63747 -0.61080 -0.57543 -0.57218 -0.55818 Beta occ. eigenvalues -- -0.55450 -0.53108 -0.50361 -0.49351 -0.48771 Beta occ. eigenvalues -- -0.48470 -0.47283 -0.46609 -0.45007 -0.43871 Beta occ. eigenvalues -- -0.43105 -0.42076 -0.39304 -0.36731 -0.34641 Beta virt. eigenvalues -- -0.03035 0.02731 0.03331 0.03565 0.04428 Beta virt. eigenvalues -- 0.05222 0.05249 0.05702 0.06121 0.06725 Beta virt. eigenvalues -- 0.07215 0.07936 0.08217 0.09084 0.09201 Beta virt. eigenvalues -- 0.10166 0.10944 0.11221 0.11884 0.12177 Beta virt. eigenvalues -- 0.12464 0.12866 0.13155 0.13469 0.13876 Beta virt. eigenvalues -- 0.14225 0.14404 0.14911 0.15581 0.15590 Beta virt. eigenvalues -- 0.16070 0.16345 0.16947 0.17697 0.18075 Beta virt. eigenvalues -- 0.18784 0.19061 0.19804 0.20328 0.20562 Beta virt. eigenvalues -- 0.20890 0.21665 0.22231 0.22625 0.23276 Beta virt. eigenvalues -- 0.23625 0.23842 0.24357 0.24667 0.25277 Beta virt. eigenvalues -- 0.25429 0.26250 0.26288 0.26846 0.27157 Beta virt. eigenvalues -- 0.27551 0.28440 0.28859 0.28980 0.29328 Beta virt. eigenvalues -- 0.30117 0.30581 0.31083 0.31372 0.31722 Beta virt. eigenvalues -- 0.32658 0.33036 0.33331 0.33723 0.33804 Beta virt. eigenvalues -- 0.34217 0.35215 0.35792 0.36459 0.36637 Beta virt. eigenvalues -- 0.37015 0.37212 0.38353 0.38501 0.38602 Beta virt. eigenvalues -- 0.38923 0.39211 0.39410 0.39704 0.40648 Beta virt. eigenvalues -- 0.40902 0.41366 0.41987 0.42218 0.42464 Beta virt. eigenvalues -- 0.43129 0.43494 0.43947 0.44154 0.44592 Beta virt. eigenvalues -- 0.44775 0.45332 0.46327 0.46546 0.47362 Beta virt. eigenvalues -- 0.47434 0.47486 0.48097 0.48642 0.49010 Beta virt. eigenvalues -- 0.49460 0.49941 0.49980 0.50134 0.51099 Beta virt. eigenvalues -- 0.51520 0.52167 0.52467 0.53271 0.53857 Beta virt. eigenvalues -- 0.54213 0.54823 0.55222 0.55510 0.55951 Beta virt. eigenvalues -- 0.56782 0.57048 0.57771 0.58109 0.58406 Beta virt. eigenvalues -- 0.58983 0.59660 0.59958 0.60778 0.61495 Beta virt. eigenvalues -- 0.61813 0.62363 0.62900 0.63637 0.64102 Beta virt. eigenvalues -- 0.64296 0.65374 0.65980 0.66956 0.67801 Beta virt. eigenvalues -- 0.68166 0.69364 0.69897 0.70399 0.70605 Beta virt. eigenvalues -- 0.71935 0.72521 0.73138 0.73483 0.74064 Beta virt. eigenvalues -- 0.75071 0.75839 0.76075 0.76733 0.77269 Beta virt. eigenvalues -- 0.77840 0.78709 0.78966 0.79911 0.80237 Beta virt. eigenvalues -- 0.80768 0.80918 0.81679 0.82651 0.82920 Beta virt. eigenvalues -- 0.83620 0.84058 0.84287 0.84807 0.85280 Beta virt. eigenvalues -- 0.85904 0.86665 0.86932 0.87795 0.88312 Beta virt. eigenvalues -- 0.88900 0.89531 0.90102 0.90853 0.91124 Beta virt. eigenvalues -- 0.91709 0.92335 0.93061 0.93668 0.93944 Beta virt. eigenvalues -- 0.94815 0.95218 0.95670 0.95836 0.96401 Beta virt. eigenvalues -- 0.97161 0.97453 0.98088 0.98428 0.98920 Beta virt. eigenvalues -- 0.99374 0.99891 1.00815 1.00916 1.01372 Beta virt. eigenvalues -- 1.02824 1.03673 1.03856 1.03945 1.04777 Beta virt. eigenvalues -- 1.05294 1.05991 1.06780 1.07887 1.08142 Beta virt. eigenvalues -- 1.08488 1.09631 1.10218 1.10591 1.11636 Beta virt. eigenvalues -- 1.12191 1.12820 1.13372 1.13872 1.14384 Beta virt. eigenvalues -- 1.14453 1.14884 1.15544 1.16757 1.17783 Beta virt. eigenvalues -- 1.17957 1.18871 1.19693 1.20321 1.20588 Beta virt. eigenvalues -- 1.21324 1.21958 1.23441 1.23966 1.24342 Beta virt. eigenvalues -- 1.24568 1.25880 1.26016 1.26785 1.27557 Beta virt. eigenvalues -- 1.28557 1.29044 1.29546 1.30301 1.32239 Beta virt. eigenvalues -- 1.32543 1.33703 1.34223 1.34381 1.34844 Beta virt. eigenvalues -- 1.35471 1.36338 1.36540 1.37461 1.38018 Beta virt. eigenvalues -- 1.39152 1.39506 1.40161 1.41471 1.41868 Beta virt. eigenvalues -- 1.42983 1.43781 1.44587 1.44993 1.45842 Beta virt. eigenvalues -- 1.46182 1.46751 1.48127 1.48429 1.48690 Beta virt. eigenvalues -- 1.48968 1.50124 1.51385 1.51461 1.52758 Beta virt. eigenvalues -- 1.53223 1.53685 1.54250 1.55194 1.55704 Beta virt. eigenvalues -- 1.56359 1.57099 1.57575 1.57696 1.58713 Beta virt. eigenvalues -- 1.58822 1.60000 1.60622 1.60865 1.61333 Beta virt. eigenvalues -- 1.61938 1.62353 1.63024 1.63594 1.64447 Beta virt. eigenvalues -- 1.65276 1.65761 1.66273 1.67337 1.67997 Beta virt. eigenvalues -- 1.68381 1.69445 1.69882 1.70876 1.71028 Beta virt. eigenvalues -- 1.72326 1.73109 1.73696 1.74145 1.74587 Beta virt. eigenvalues -- 1.75123 1.75962 1.76859 1.77365 1.77964 Beta virt. eigenvalues -- 1.78580 1.78863 1.80352 1.82010 1.82297 Beta virt. eigenvalues -- 1.82632 1.83859 1.85051 1.85522 1.86058 Beta virt. eigenvalues -- 1.86379 1.87457 1.89056 1.89252 1.89932 Beta virt. eigenvalues -- 1.90527 1.91660 1.92071 1.93141 1.93929 Beta virt. eigenvalues -- 1.94857 1.95916 1.96841 1.97571 1.97787 Beta virt. eigenvalues -- 1.98309 1.99246 2.00071 2.01515 2.01871 Beta virt. eigenvalues -- 2.03598 2.04652 2.05813 2.06242 2.08119 Beta virt. eigenvalues -- 2.08384 2.09276 2.10274 2.10809 2.12448 Beta virt. eigenvalues -- 2.13736 2.13779 2.14362 2.14920 2.15671 Beta virt. eigenvalues -- 2.16406 2.17342 2.17737 2.19315 2.19417 Beta virt. eigenvalues -- 2.20502 2.21889 2.22165 2.23413 2.24478 Beta virt. eigenvalues -- 2.24752 2.26202 2.26596 2.27339 2.28239 Beta virt. eigenvalues -- 2.29911 2.31351 2.32934 2.33376 2.34291 Beta virt. eigenvalues -- 2.34897 2.35640 2.35759 2.37060 2.38092 Beta virt. eigenvalues -- 2.39053 2.39890 2.41423 2.42112 2.42681 Beta virt. eigenvalues -- 2.44452 2.45134 2.47265 2.48052 2.50218 Beta virt. eigenvalues -- 2.50826 2.52059 2.53160 2.53901 2.55851 Beta virt. eigenvalues -- 2.57422 2.58480 2.59431 2.62683 2.63544 Beta virt. eigenvalues -- 2.65475 2.65550 2.67319 2.68929 2.70491 Beta virt. eigenvalues -- 2.73112 2.74205 2.76846 2.77948 2.79769 Beta virt. eigenvalues -- 2.81046 2.82580 2.83124 2.84825 2.86407 Beta virt. eigenvalues -- 2.90242 2.90504 2.90926 2.93954 2.95384 Beta virt. eigenvalues -- 2.98077 3.00428 3.02454 3.04232 3.05074 Beta virt. eigenvalues -- 3.08912 3.10317 3.10773 3.13922 3.16840 Beta virt. eigenvalues -- 3.17649 3.18621 3.20943 3.21804 3.23938 Beta virt. eigenvalues -- 3.25295 3.26656 3.27131 3.29062 3.29893 Beta virt. eigenvalues -- 3.31957 3.33011 3.35220 3.36131 3.38644 Beta virt. eigenvalues -- 3.39265 3.40709 3.42252 3.43952 3.44450 Beta virt. eigenvalues -- 3.45348 3.45693 3.47925 3.48390 3.49003 Beta virt. eigenvalues -- 3.50374 3.51736 3.52948 3.53430 3.53959 Beta virt. eigenvalues -- 3.54668 3.56406 3.57582 3.58604 3.59443 Beta virt. eigenvalues -- 3.61042 3.62742 3.63018 3.64729 3.65048 Beta virt. eigenvalues -- 3.65561 3.67044 3.68431 3.68722 3.69465 Beta virt. eigenvalues -- 3.70775 3.71393 3.72645 3.73710 3.74913 Beta virt. eigenvalues -- 3.75696 3.76639 3.77380 3.78485 3.79736 Beta virt. eigenvalues -- 3.80472 3.81923 3.83093 3.84074 3.85865 Beta virt. eigenvalues -- 3.86977 3.88441 3.89023 3.90326 3.90516 Beta virt. eigenvalues -- 3.91968 3.93615 3.94730 3.95546 3.96157 Beta virt. eigenvalues -- 3.97108 3.99150 4.00247 4.01384 4.02521 Beta virt. eigenvalues -- 4.04666 4.05060 4.05798 4.06659 4.07178 Beta virt. eigenvalues -- 4.08700 4.10465 4.11933 4.12461 4.13450 Beta virt. eigenvalues -- 4.14398 4.16028 4.17152 4.18026 4.18559 Beta virt. eigenvalues -- 4.19652 4.20816 4.22958 4.23030 4.23948 Beta virt. eigenvalues -- 4.26074 4.28876 4.29174 4.30798 4.32760 Beta virt. eigenvalues -- 4.33419 4.34998 4.35832 4.36087 4.38581 Beta virt. eigenvalues -- 4.40325 4.41556 4.43285 4.44551 4.46044 Beta virt. eigenvalues -- 4.47194 4.48437 4.49233 4.51345 4.52967 Beta virt. eigenvalues -- 4.53414 4.54213 4.55793 4.57031 4.58452 Beta virt. eigenvalues -- 4.59228 4.61054 4.61593 4.62780 4.63609 Beta virt. eigenvalues -- 4.64747 4.65281 4.66466 4.66961 4.69091 Beta virt. eigenvalues -- 4.69903 4.70865 4.72712 4.73437 4.75092 Beta virt. eigenvalues -- 4.77009 4.79404 4.79948 4.81498 4.82576 Beta virt. eigenvalues -- 4.83191 4.84630 4.86957 4.90733 4.92256 Beta virt. eigenvalues -- 4.93343 4.93823 4.96290 4.97649 4.98367 Beta virt. eigenvalues -- 5.00152 5.01221 5.03176 5.03873 5.04578 Beta virt. eigenvalues -- 5.06294 5.08277 5.09999 5.10747 5.12150 Beta virt. eigenvalues -- 5.12372 5.13916 5.15479 5.16438 5.17807 Beta virt. eigenvalues -- 5.19523 5.21786 5.23386 5.23846 5.25191 Beta virt. eigenvalues -- 5.25593 5.26603 5.28024 5.29734 5.30906 Beta virt. eigenvalues -- 5.33307 5.34719 5.35721 5.37395 5.39041 Beta virt. eigenvalues -- 5.40686 5.41368 5.44713 5.46235 5.46867 Beta virt. eigenvalues -- 5.48999 5.49687 5.53433 5.55384 5.57571 Beta virt. eigenvalues -- 5.59863 5.62049 5.62674 5.65781 5.67181 Beta virt. eigenvalues -- 5.68949 5.69607 5.77251 5.79230 5.81706 Beta virt. eigenvalues -- 5.84667 5.86594 5.88424 5.89280 5.92959 Beta virt. eigenvalues -- 5.94004 5.96002 5.98442 6.00170 6.02754 Beta virt. eigenvalues -- 6.03543 6.05102 6.07399 6.09717 6.10379 Beta virt. eigenvalues -- 6.12819 6.14673 6.23951 6.25837 6.31678 Beta virt. eigenvalues -- 6.33791 6.34766 6.35394 6.40293 6.41081 Beta virt. eigenvalues -- 6.47918 6.50019 6.50967 6.52705 6.54666 Beta virt. eigenvalues -- 6.59917 6.61275 6.63263 6.65064 6.66618 Beta virt. eigenvalues -- 6.69396 6.70268 6.71817 6.72951 6.74964 Beta virt. eigenvalues -- 6.76991 6.79213 6.79865 6.86263 6.89888 Beta virt. eigenvalues -- 6.91225 6.94218 6.95712 6.97653 6.99987 Beta virt. eigenvalues -- 7.03660 7.05525 7.07866 7.12328 7.15181 Beta virt. eigenvalues -- 7.17874 7.21127 7.25025 7.26905 7.28802 Beta virt. eigenvalues -- 7.32396 7.35432 7.40656 7.48078 7.51975 Beta virt. eigenvalues -- 7.59044 7.66131 7.78577 7.86937 7.92481 Beta virt. eigenvalues -- 7.95519 8.26989 8.37743 8.43753 13.72050 Beta virt. eigenvalues -- 15.64579 15.88308 16.19405 17.48305 17.88134 Beta virt. eigenvalues -- 18.22062 18.27573 18.55252 19.63510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414931 0.420551 -0.022544 -0.019262 -0.103229 -0.065910 2 C 0.420551 7.198307 0.458073 0.436069 -0.608238 0.040602 3 H -0.022544 0.458073 0.398946 0.011826 -0.014197 -0.008427 4 H -0.019262 0.436069 0.011826 0.415890 -0.032796 -0.018453 5 C -0.103229 -0.608238 -0.014197 -0.032796 7.589237 -0.659568 6 C -0.065910 0.040602 -0.008427 -0.018453 -0.659568 7.005618 7 H -0.018011 -0.082788 -0.000111 -0.005882 -0.235056 0.297475 8 C 0.016644 -0.009169 0.003446 -0.004452 -0.046102 -0.503402 9 H 0.001810 0.003839 0.001052 -0.000024 0.030292 -0.146436 10 H -0.000167 0.011727 0.003208 -0.000686 0.013984 -0.038807 11 C 0.000702 -0.003360 0.000086 -0.000103 -0.059069 -0.038597 12 H -0.000035 -0.001845 -0.000029 -0.000061 0.018065 -0.030440 13 H 0.000118 -0.000782 -0.000242 0.000140 0.005270 -0.003889 14 H 0.000244 0.002393 0.000078 -0.000018 -0.020031 -0.004881 15 C 0.031016 -0.191025 -0.046138 -0.024865 -0.982440 -0.293204 16 H -0.006733 -0.047367 -0.006088 0.006208 -0.031603 -0.018564 17 H 0.003398 0.016560 0.001293 -0.004437 -0.045551 -0.099274 18 H 0.005791 -0.040374 -0.006185 -0.017045 -0.202596 0.022157 19 O -0.001183 0.036038 -0.004768 0.000425 -0.693013 0.263211 20 O 0.032716 -0.066742 -0.009504 -0.002682 -0.012820 -0.121283 21 H 0.002188 0.006501 -0.000512 0.004342 -0.005706 0.025428 22 O -0.000196 -0.022333 -0.003889 0.002252 -0.037324 -0.182257 23 O 0.037192 -0.013408 -0.014424 0.000020 0.007647 -0.142655 7 8 9 10 11 12 1 H -0.018011 0.016644 0.001810 -0.000167 0.000702 -0.000035 2 C -0.082788 -0.009169 0.003839 0.011727 -0.003360 -0.001845 3 H -0.000111 0.003446 0.001052 0.003208 0.000086 -0.000029 4 H -0.005882 -0.004452 -0.000024 -0.000686 -0.000103 -0.000061 5 C -0.235056 -0.046102 0.030292 0.013984 -0.059069 0.018065 6 C 0.297475 -0.503402 -0.146436 -0.038807 -0.038597 -0.030440 7 H 0.747044 -0.144742 -0.010876 0.003789 -0.021043 -0.011572 8 C -0.144742 6.482824 0.424049 0.410016 -0.090570 0.011361 9 H -0.010876 0.424049 0.442645 -0.017406 -0.041427 0.006582 10 H 0.003789 0.410016 -0.017406 0.595698 -0.091416 -0.014368 11 C -0.021043 -0.090570 -0.041427 -0.091416 6.238783 0.392289 12 H -0.011572 0.011361 0.006582 -0.014368 0.392289 0.379043 13 H -0.016816 0.003839 -0.010153 -0.007875 0.395754 0.013403 14 H 0.001792 -0.036865 -0.016914 -0.003302 0.438031 -0.031140 15 C 0.035343 0.042237 0.011695 -0.080171 0.001759 0.000652 16 H 0.012721 -0.011472 -0.005518 -0.005117 0.000330 -0.000454 17 H -0.001452 0.021370 0.005960 -0.022792 -0.001366 0.000491 18 H 0.000208 0.011553 -0.000142 0.000305 0.000379 0.000074 19 O 0.015887 0.022652 -0.015293 0.015898 0.009461 -0.001248 20 O -0.033222 0.023936 0.002084 -0.002603 -0.006689 0.000627 21 H -0.002849 -0.000036 0.000196 -0.000327 0.000089 0.000141 22 O -0.081206 0.065444 0.010488 0.013762 -0.004721 0.001226 23 O 0.002099 -0.005440 0.002143 -0.003363 0.009166 0.009738 13 14 15 16 17 18 1 H 0.000118 0.000244 0.031016 -0.006733 0.003398 0.005791 2 C -0.000782 0.002393 -0.191025 -0.047367 0.016560 -0.040374 3 H -0.000242 0.000078 -0.046138 -0.006088 0.001293 -0.006185 4 H 0.000140 -0.000018 -0.024865 0.006208 -0.004437 -0.017045 5 C 0.005270 -0.020031 -0.982440 -0.031603 -0.045551 -0.202596 6 C -0.003889 -0.004881 -0.293204 -0.018564 -0.099274 0.022157 7 H -0.016816 0.001792 0.035343 0.012721 -0.001452 0.000208 8 C 0.003839 -0.036865 0.042237 -0.011472 0.021370 0.011553 9 H -0.010153 -0.016914 0.011695 -0.005518 0.005960 -0.000142 10 H -0.007875 -0.003302 -0.080171 -0.005117 -0.022792 0.000305 11 C 0.395754 0.438031 0.001759 0.000330 -0.001366 0.000379 12 H 0.013403 -0.031140 0.000652 -0.000454 0.000491 0.000074 13 H 0.365280 -0.002693 0.000118 0.000107 0.000193 0.000015 14 H -0.002693 0.404790 0.002965 0.000096 -0.000414 0.000080 15 C 0.000118 0.002965 7.299985 0.406856 0.389073 0.561271 16 H 0.000107 0.000096 0.406856 0.409480 -0.023954 -0.005702 17 H 0.000193 -0.000414 0.389073 -0.023954 0.473070 -0.019031 18 H 0.000015 0.000080 0.561271 -0.005702 -0.019031 0.472199 19 O -0.001624 0.001948 0.048328 0.001856 0.029071 0.014841 20 O 0.005706 -0.000809 0.041903 0.003673 -0.005338 0.001455 21 H -0.000541 0.000006 -0.007982 -0.000317 -0.001388 -0.000154 22 O 0.005701 -0.002818 0.088368 0.019565 0.005176 0.006374 23 O -0.001632 -0.002333 0.005141 0.001298 0.000823 0.000006 19 20 21 22 23 1 H -0.001183 0.032716 0.002188 -0.000196 0.037192 2 C 0.036038 -0.066742 0.006501 -0.022333 -0.013408 3 H -0.004768 -0.009504 -0.000512 -0.003889 -0.014424 4 H 0.000425 -0.002682 0.004342 0.002252 0.000020 5 C -0.693013 -0.012820 -0.005706 -0.037324 0.007647 6 C 0.263211 -0.121283 0.025428 -0.182257 -0.142655 7 H 0.015887 -0.033222 -0.002849 -0.081206 0.002099 8 C 0.022652 0.023936 -0.000036 0.065444 -0.005440 9 H -0.015293 0.002084 0.000196 0.010488 0.002143 10 H 0.015898 -0.002603 -0.000327 0.013762 -0.003363 11 C 0.009461 -0.006689 0.000089 -0.004721 0.009166 12 H -0.001248 0.000627 0.000141 0.001226 0.009738 13 H -0.001624 0.005706 -0.000541 0.005701 -0.001632 14 H 0.001948 -0.000809 0.000006 -0.002818 -0.002333 15 C 0.048328 0.041903 -0.007982 0.088368 0.005141 16 H 0.001856 0.003673 -0.000317 0.019565 0.001298 17 H 0.029071 -0.005338 -0.001388 0.005176 0.000823 18 H 0.014841 0.001455 -0.000154 0.006374 0.000006 19 O 9.057990 -0.206607 0.034177 0.005596 -0.001764 20 O -0.206607 8.548207 0.144066 0.014260 0.003406 21 H 0.034177 0.144066 0.670049 -0.001654 -0.000155 22 O 0.005596 0.014260 -0.001654 8.670297 -0.271864 23 O -0.001764 0.003406 -0.000155 -0.271864 8.798516 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000376 -0.002946 -0.001922 0.002304 0.004583 -0.003482 2 C -0.002946 0.018777 -0.000341 0.000332 -0.021231 0.010121 3 H -0.001922 -0.000341 0.002443 -0.005017 -0.004858 0.011575 4 H 0.002304 0.000332 -0.005017 0.001450 0.004788 -0.002362 5 C 0.004583 -0.021231 -0.004858 0.004788 0.110038 -0.066731 6 C -0.003482 0.010121 0.011575 -0.002362 -0.066731 0.103163 7 H -0.000365 0.001141 -0.000537 0.000939 -0.020880 0.014335 8 C 0.001156 -0.003618 -0.001298 -0.000124 -0.001117 -0.091211 9 H -0.000072 0.000742 0.000124 -0.000034 -0.002290 0.025697 10 H 0.000137 0.000047 -0.000061 0.000157 -0.004881 0.006317 11 C -0.000241 0.000333 0.000348 -0.000138 0.001180 -0.025250 12 H 0.000019 0.000087 -0.000021 0.000026 0.000363 0.006698 13 H 0.000014 -0.000156 0.000009 -0.000036 0.002338 -0.003966 14 H -0.000024 -0.000175 0.000009 -0.000028 0.000215 -0.017578 15 C 0.000882 -0.002197 -0.005562 0.001678 0.011716 0.008385 16 H 0.000262 0.000308 -0.002143 0.000616 0.004929 0.000005 17 H -0.000202 0.000701 0.000441 -0.000467 0.002052 0.004831 18 H 0.000011 -0.000649 0.000231 -0.000782 -0.004695 0.001965 19 O -0.001017 0.003884 0.001017 -0.001306 0.000363 0.002239 20 O 0.000416 -0.000432 -0.000089 -0.000209 -0.000059 -0.000755 21 H -0.000016 0.000024 0.000005 -0.000028 -0.000024 0.000049 22 O -0.002267 0.002573 0.004614 -0.003375 -0.024330 0.007525 23 O 0.003236 -0.000390 -0.007313 0.001962 0.019623 -0.007379 7 8 9 10 11 12 1 H -0.000365 0.001156 -0.000072 0.000137 -0.000241 0.000019 2 C 0.001141 -0.003618 0.000742 0.000047 0.000333 0.000087 3 H -0.000537 -0.001298 0.000124 -0.000061 0.000348 -0.000021 4 H 0.000939 -0.000124 -0.000034 0.000157 -0.000138 0.000026 5 C -0.020880 -0.001117 -0.002290 -0.004881 0.001180 0.000363 6 C 0.014335 -0.091211 0.025697 0.006317 -0.025250 0.006698 7 H 0.035654 -0.019526 0.004534 0.001428 -0.004005 0.001737 8 C -0.019526 0.108584 -0.025248 -0.003434 0.018435 -0.003687 9 H 0.004534 -0.025248 0.008670 0.001581 -0.006010 0.001451 10 H 0.001428 -0.003434 0.001581 -0.013405 0.003692 -0.000106 11 C -0.004005 0.018435 -0.006010 0.003692 0.008090 -0.002173 12 H 0.001737 -0.003687 0.001451 -0.000106 -0.002173 0.001717 13 H -0.002974 0.001097 -0.000835 0.000457 0.000450 0.000003 14 H -0.002613 0.010619 -0.005321 0.000650 0.003603 -0.004036 15 C 0.000833 0.006124 -0.002090 0.006685 -0.001524 -0.000255 16 H 0.000041 0.002023 -0.000404 0.001800 -0.000369 -0.000003 17 H 0.000590 -0.001802 0.000639 0.002743 -0.000242 -0.000012 18 H 0.000216 0.000470 0.000040 -0.000309 0.000031 -0.000026 19 O 0.001331 -0.006309 0.002065 0.000599 -0.000118 0.000163 20 O -0.000594 0.001929 -0.000580 0.000201 -0.000039 -0.000040 21 H -0.000053 0.000029 -0.000020 -0.000038 0.000019 -0.000006 22 O -0.009122 0.022422 -0.003206 -0.007107 0.006092 -0.005069 23 O 0.001588 -0.010148 0.000436 0.000244 0.001700 0.001535 13 14 15 16 17 18 1 H 0.000014 -0.000024 0.000882 0.000262 -0.000202 0.000011 2 C -0.000156 -0.000175 -0.002197 0.000308 0.000701 -0.000649 3 H 0.000009 0.000009 -0.005562 -0.002143 0.000441 0.000231 4 H -0.000036 -0.000028 0.001678 0.000616 -0.000467 -0.000782 5 C 0.002338 0.000215 0.011716 0.004929 0.002052 -0.004695 6 C -0.003966 -0.017578 0.008385 0.000005 0.004831 0.001965 7 H -0.002974 -0.002613 0.000833 0.000041 0.000590 0.000216 8 C 0.001097 0.010619 0.006124 0.002023 -0.001802 0.000470 9 H -0.000835 -0.005321 -0.002090 -0.000404 0.000639 0.000040 10 H 0.000457 0.000650 0.006685 0.001800 0.002743 -0.000309 11 C 0.000450 0.003603 -0.001524 -0.000369 -0.000242 0.000031 12 H 0.000003 -0.004036 -0.000255 -0.000003 -0.000012 -0.000026 13 H 0.002981 -0.001082 -0.000236 -0.000069 -0.000022 0.000014 14 H -0.001082 0.012954 0.000559 0.000007 -0.000113 0.000055 15 C -0.000236 0.000559 -0.005281 0.000222 -0.010607 0.000671 16 H -0.000069 0.000007 0.000222 0.001230 -0.003904 -0.001013 17 H -0.000022 -0.000113 -0.010607 -0.003904 0.003441 0.001044 18 H 0.000014 0.000055 0.000671 -0.001013 0.001044 0.002111 19 O -0.000203 -0.000409 -0.005296 -0.001202 0.001000 0.000094 20 O 0.000162 0.000108 0.000248 0.000029 -0.000124 0.000056 21 H 0.000014 0.000014 0.000025 0.000027 0.000005 -0.000011 22 O 0.002264 0.004633 -0.006247 -0.004957 0.001019 0.000514 23 O -0.000466 -0.001209 0.000545 0.000844 -0.000573 -0.000112 19 20 21 22 23 1 H -0.001017 0.000416 -0.000016 -0.002267 0.003236 2 C 0.003884 -0.000432 0.000024 0.002573 -0.000390 3 H 0.001017 -0.000089 0.000005 0.004614 -0.007313 4 H -0.001306 -0.000209 -0.000028 -0.003375 0.001962 5 C 0.000363 -0.000059 -0.000024 -0.024330 0.019623 6 C 0.002239 -0.000755 0.000049 0.007525 -0.007379 7 H 0.001331 -0.000594 -0.000053 -0.009122 0.001588 8 C -0.006309 0.001929 0.000029 0.022422 -0.010148 9 H 0.002065 -0.000580 -0.000020 -0.003206 0.000436 10 H 0.000599 0.000201 -0.000038 -0.007107 0.000244 11 C -0.000118 -0.000039 0.000019 0.006092 0.001700 12 H 0.000163 -0.000040 -0.000006 -0.005069 0.001535 13 H -0.000203 0.000162 0.000014 0.002264 -0.000466 14 H -0.000409 0.000108 0.000014 0.004633 -0.001209 15 C -0.005296 0.000248 0.000025 -0.006247 0.000545 16 H -0.001202 0.000029 0.000027 -0.004957 0.000844 17 H 0.001000 -0.000124 0.000005 0.001019 -0.000573 18 H 0.000094 0.000056 -0.000011 0.000514 -0.000112 19 O 0.006958 -0.001163 -0.000039 0.001203 -0.001097 20 O -0.001163 0.000795 0.000076 0.000026 -0.000018 21 H -0.000039 0.000076 -0.000088 0.000008 0.000024 22 O 0.001203 0.000026 0.000008 0.475814 -0.172605 23 O -0.001097 -0.000018 0.000024 -0.172605 0.874312 Mulliken charges and spin densities: 1 2 1 H 0.269967 0.000845 2 C -1.543227 0.006937 3 H 0.259048 -0.008346 4 H 0.253593 0.000346 5 C 2.124844 0.011093 6 C 0.721558 -0.015808 7 H 0.549269 0.003697 8 C -0.687122 0.005363 9 H 0.321353 -0.000131 10 H 0.220013 -0.002605 11 C -1.128467 0.003862 12 H 0.257499 -0.001635 13 H 0.250603 -0.000242 14 H 0.269798 0.000837 15 C -1.340884 -0.000721 16 H 0.300698 -0.001721 17 H 0.278518 0.000438 18 H 0.194523 -0.000073 19 O -0.631880 0.002757 20 O -0.353740 -0.000055 21 H 0.134437 -0.000004 22 O -0.300244 0.290422 23 O -0.420156 0.704741 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.760619 -0.000217 5 C 2.124844 0.011093 6 C 1.270827 -0.012111 8 C -0.145757 0.002627 11 C -0.350567 0.002822 15 C -0.567146 -0.002076 19 O -0.631880 0.002757 20 O -0.219303 -0.000058 22 O -0.300244 0.290422 23 O -0.420156 0.704741 Electronic spatial extent (au): = 1548.3394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8366 Y= -0.8675 Z= 0.5468 Tot= 2.1035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2672 YY= -67.6571 ZZ= -59.2927 XY= -5.6144 XZ= 3.7802 YZ= 1.6698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1385 YY= -6.2514 ZZ= 2.1130 XY= -5.6144 XZ= 3.7802 YZ= 1.6698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8036 YYY= -3.1628 ZZZ= -8.2636 XYY= -5.4329 XXY= -6.9879 XXZ= -11.9194 XZZ= -9.0010 YZZ= -2.1914 YYZ= 2.7327 XYZ= -2.6074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -930.3787 YYYY= -625.8855 ZZZZ= -365.1130 XXXY= 38.8071 XXXZ= 42.9010 YYYX= 5.4128 YYYZ= 5.2889 ZZZX= 19.3259 ZZZY= 6.5414 XXYY= -272.6098 XXZZ= -205.9480 YYZZ= -164.6502 XXYZ= 16.2673 YYXZ= 11.0335 ZZXY= 13.7449 N-N= 6.153647317528D+02 E-N=-2.488573774876D+03 KE= 5.340846846313D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00036 1.63126 0.58207 0.54413 2 C(13) 0.00037 0.41631 0.14855 0.13887 3 H(1) -0.00003 -0.12297 -0.04388 -0.04102 4 H(1) 0.00035 1.58589 0.56589 0.52900 5 C(13) 0.01297 14.58564 5.20452 4.86525 6 C(13) -0.01030 -11.57408 -4.12992 -3.86070 7 H(1) 0.00051 2.27317 0.81113 0.75825 8 C(13) 0.00528 5.93377 2.11732 1.97929 9 H(1) 0.00028 1.24633 0.44472 0.41573 10 H(1) -0.00012 -0.54497 -0.19446 -0.18178 11 C(13) -0.00049 -0.54606 -0.19485 -0.18214 12 H(1) -0.00002 -0.10532 -0.03758 -0.03513 13 H(1) 0.00013 0.60177 0.21473 0.20073 14 H(1) 0.00007 0.30870 0.11015 0.10297 15 C(13) -0.00022 -0.24700 -0.08814 -0.08239 16 H(1) 0.00006 0.24751 0.08832 0.08256 17 H(1) 0.00009 0.42285 0.15088 0.14105 18 H(1) -0.00003 -0.11392 -0.04065 -0.03800 19 O(17) 0.00003 -0.01835 -0.00655 -0.00612 20 O(17) -0.00011 0.06622 0.02363 0.02209 21 H(1) 0.00002 0.08067 0.02878 0.02691 22 O(17) 0.04183 -25.35939 -9.04886 -8.45898 23 O(17) 0.03966 -24.03961 -8.57793 -8.01875 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006813 -0.003884 -0.002929 2 Atom 0.009674 -0.005331 -0.004343 3 Atom 0.012968 -0.006683 -0.006286 4 Atom 0.004046 -0.001940 -0.002106 5 Atom 0.021360 -0.009852 -0.011508 6 Atom -0.000212 0.011786 -0.011574 7 Atom -0.006384 0.012539 -0.006154 8 Atom -0.008222 0.014109 -0.005887 9 Atom -0.002025 0.004520 -0.002495 10 Atom -0.004661 0.003627 0.001034 11 Atom -0.001863 0.005190 -0.003328 12 Atom 0.002241 0.002756 -0.004997 13 Atom -0.001948 0.004124 -0.002176 14 Atom -0.000633 0.002240 -0.001608 15 Atom 0.001326 -0.001043 -0.000283 16 Atom -0.000137 -0.004302 0.004440 17 Atom -0.000596 -0.000242 0.000839 18 Atom 0.001384 -0.001324 -0.000060 19 Atom 0.015621 -0.005434 -0.010187 20 Atom 0.000848 0.000555 -0.001403 21 Atom 0.000779 0.000067 -0.000846 22 Atom 1.122189 -0.346531 -0.775659 23 Atom 2.111781 -0.735458 -1.376323 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003265 0.004079 0.000593 2 Atom 0.002368 -0.000611 -0.000382 3 Atom -0.003413 -0.003717 -0.000590 4 Atom 0.000762 -0.000347 -0.000173 5 Atom 0.004091 -0.009502 -0.001420 6 Atom 0.008627 0.001523 -0.000735 7 Atom 0.009272 0.003967 0.008430 8 Atom -0.003914 0.001758 -0.009080 9 Atom 0.001316 -0.000113 -0.001509 10 Atom -0.000808 0.000773 -0.006671 11 Atom -0.003962 0.000655 -0.000320 12 Atom -0.007976 0.000427 -0.001156 13 Atom -0.002481 -0.000725 0.001440 14 Atom -0.002039 0.000356 -0.000819 15 Atom 0.003379 -0.004057 -0.002150 16 Atom 0.001250 -0.006469 -0.001525 17 Atom 0.001708 -0.002013 -0.002441 18 Atom 0.001052 -0.002291 -0.000723 19 Atom 0.012861 -0.000231 -0.000375 20 Atom 0.002812 -0.000065 0.000058 21 Atom 0.001632 0.000779 0.000508 22 Atom -0.909283 -0.388363 0.208452 23 Atom -1.671436 -0.687937 0.341070 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.732 -0.975 -0.911 -0.3843 0.7719 0.5064 1 H(1) Bbb -0.0040 -2.134 -0.761 -0.712 -0.1246 -0.5869 0.8000 Bcc 0.0091 4.866 1.736 1.623 0.9147 0.2444 0.3217 Baa -0.0058 -0.772 -0.276 -0.258 -0.1408 0.9693 0.2013 2 C(13) Bbb -0.0043 -0.579 -0.207 -0.193 0.0753 -0.1923 0.9784 Bcc 0.0101 1.351 0.482 0.451 0.9872 0.1529 -0.0459 Baa -0.0083 -4.418 -1.576 -1.474 0.2299 0.7293 0.6444 3 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 0.0262 -0.6666 0.7450 Bcc 0.0142 7.560 2.697 2.522 0.9729 -0.1543 -0.1723 Baa -0.0022 -1.183 -0.422 -0.395 -0.0250 0.5770 0.8164 4 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 -0.1360 0.8071 -0.5746 Bcc 0.0042 2.221 0.793 0.741 0.9904 0.1254 -0.0583 Baa -0.0141 -1.890 -0.674 -0.630 0.2491 0.0830 0.9649 5 C(13) Bbb -0.0104 -1.392 -0.497 -0.464 -0.1419 0.9887 -0.0484 Bcc 0.0245 3.281 1.171 1.095 0.9580 0.1249 -0.2581 Baa -0.0120 -1.606 -0.573 -0.536 -0.2021 0.1035 0.9739 6 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.8628 -0.4516 0.2270 Bcc 0.0163 2.187 0.780 0.729 0.4633 0.8862 0.0020 Baa -0.0104 -5.551 -1.981 -1.852 0.8815 -0.1989 -0.4283 7 H(1) Bbb -0.0093 -4.948 -1.765 -1.650 0.3047 -0.4533 0.8377 Bcc 0.0197 10.499 3.746 3.502 0.3607 0.8689 0.3389 Baa -0.0095 -1.273 -0.454 -0.425 -0.3645 0.2812 0.8877 8 C(13) Bbb -0.0088 -1.184 -0.423 -0.395 0.9175 0.2717 0.2906 Bcc 0.0183 2.457 0.877 0.820 -0.1594 0.9204 -0.3570 Baa -0.0028 -1.518 -0.542 -0.506 -0.2509 0.2371 0.9385 9 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.9508 -0.1217 0.2850 Bcc 0.0051 2.707 0.966 0.903 0.1818 0.9638 -0.1949 Baa -0.0048 -2.546 -0.909 -0.849 0.9628 -0.1050 -0.2488 10 H(1) Bbb -0.0044 -2.370 -0.846 -0.791 0.2579 0.6308 0.7318 Bcc 0.0092 4.917 1.754 1.640 -0.0801 0.7688 -0.6344 Baa -0.0040 -0.535 -0.191 -0.178 0.7451 0.3009 -0.5953 11 C(13) Bbb -0.0030 -0.404 -0.144 -0.135 0.5254 0.2850 0.8017 Bcc 0.0070 0.939 0.335 0.313 -0.4109 0.9101 -0.0543 Baa -0.0058 -3.103 -1.107 -1.035 0.5694 0.6049 0.5567 12 H(1) Bbb -0.0047 -2.532 -0.903 -0.844 -0.4435 -0.3441 0.8276 Bcc 0.0106 5.635 2.011 1.880 -0.6922 0.7181 -0.0723 Baa -0.0029 -1.561 -0.557 -0.521 0.8790 0.2233 0.4213 13 H(1) Bbb -0.0024 -1.293 -0.461 -0.431 -0.3409 -0.3233 0.8827 Bcc 0.0053 2.854 1.018 0.952 -0.3334 0.9196 0.2081 Baa -0.0018 -0.959 -0.342 -0.320 0.3644 0.3582 0.8596 14 H(1) Bbb -0.0017 -0.884 -0.315 -0.295 0.8144 0.3251 -0.4807 Bcc 0.0035 1.843 0.658 0.615 -0.4517 0.8752 -0.1732 Baa -0.0039 -0.518 -0.185 -0.173 0.7136 -0.4404 0.5449 15 C(13) Bbb -0.0028 -0.382 -0.136 -0.127 -0.0082 0.7724 0.6351 Bcc 0.0067 0.900 0.321 0.300 0.7005 0.4576 -0.5476 Baa -0.0048 -2.562 -0.914 -0.855 0.7291 -0.5392 0.4215 16 H(1) Bbb -0.0045 -2.399 -0.856 -0.800 0.3749 0.8300 0.4130 Bcc 0.0093 4.961 1.770 1.655 -0.5725 -0.1431 0.8073 Baa -0.0022 -1.186 -0.423 -0.396 -0.2809 0.8319 0.4786 17 H(1) Bbb -0.0020 -1.075 -0.384 -0.359 0.8316 -0.0380 0.5541 Bcc 0.0042 2.262 0.807 0.754 -0.4791 -0.5536 0.6811 Baa -0.0018 -0.937 -0.334 -0.313 0.6249 -0.3783 0.6829 18 H(1) Bbb -0.0017 -0.881 -0.315 -0.294 0.0376 0.8883 0.4577 Bcc 0.0034 1.819 0.649 0.607 0.7798 0.2603 -0.5694 Baa -0.0116 0.837 0.299 0.279 -0.4201 0.8911 0.1716 19 O(17) Bbb -0.0101 0.734 0.262 0.245 0.0838 -0.1502 0.9851 Bcc 0.0217 -1.572 -0.561 -0.524 0.9036 0.4282 -0.0116 Baa -0.0021 0.154 0.055 0.051 -0.6837 0.7199 -0.1197 20 O(17) Bbb -0.0014 0.101 0.036 0.034 -0.0814 0.0879 0.9928 Bcc 0.0035 -0.255 -0.091 -0.085 0.7253 0.6885 -0.0015 Baa -0.0013 -0.690 -0.246 -0.230 0.6528 -0.6226 -0.4315 21 H(1) Bbb -0.0011 -0.570 -0.203 -0.190 0.0848 -0.5060 0.8584 Bcc 0.0024 1.260 0.449 0.420 0.7528 0.5969 0.2775 Baa -0.8612 62.313 22.235 20.785 0.0508 -0.2966 0.9537 22 O(17) Bbb -0.7758 56.138 20.031 18.725 0.4590 0.8550 0.2415 Bcc 1.6370 -118.451 -42.266 -39.511 0.8870 -0.4255 -0.1795 Baa -1.5298 110.698 39.500 36.925 -0.1717 -0.6710 0.7213 23 O(17) Bbb -1.4879 107.667 38.418 35.914 0.4139 0.6153 0.6709 Bcc 3.0178 -218.364 -77.918 -72.838 0.8940 -0.4138 -0.1721 --------------------------------------------------------------------------------- 1\1\GINC-NODE222\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.513336 7588,1.1662262265,-1.5359648934\C,-1.6519813824,1.2764758428,-0.461990 8901\H,-1.248298614,2.2443326919,-0.1716302186\H,-2.7178762895,1.26773 05323,-0.2326079835\C,-0.96219348,0.157893915,0.3069878126\C,0.5149783 523,0.0090664243,-0.1243982481\H,0.5523953282,-0.134249075,-1.20255659 12\C,1.2948116928,-1.0734792141,0.5962969312\H,0.6783577393,-1.9721245 996,0.606099853\H,1.4410997694,-0.7752182898,1.6360984849\C,2.63935661 44,-1.3571792539,-0.0601488092\H,3.2623284767,-0.4633366279,-0.0881616 289\H,2.5054644525,-1.7062760839,-1.0847506683\H,3.1816906978,-2.12653 6888,0.487900259\C,-1.1133202701,0.3540321752,1.8086051604\H,-0.529855 4803,1.2164458821,2.1268413702\H,-0.7722734725,-0.5227877281,2.3555056 847\H,-2.1586779604,0.529794338,2.057133665\O,-1.6208682604,-1.0972795 786,0.0841840594\O,-1.5690873889,-1.4370677878,-1.2984196794\H,-2.4695 050526,-1.247152399,-1.5792428123\O,1.1947782547,1.2691047007,0.138453 5299\O,1.3522920321,2.0009337968,-0.9265023873\\Version=EM64L-G09RevD. 01\State=2-A\HF=-537.183074\S2=0.754672\S2-1=0.\S2A=0.750014\RMSD=4.46 9e-09\RMSF=6.281e-06\Dipole=-0.7286703,-0.3251049,0.2196664\Quadrupole =2.922029,-4.4585974,1.5365684,-4.2087391,2.9539316,1.3429604\PG=C01 [ X(C6H13O4)]\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 4 days 12 hours 57 minutes 10.6 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 03:19:06 2017. 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: "23-hp-r01-ny.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.5133367588,1.1662262265,-1.5359648934 C,0,-1.6519813824,1.2764758428,-0.4619908901 H,0,-1.248298614,2.2443326919,-0.1716302186 H,0,-2.7178762895,1.2677305323,-0.2326079835 C,0,-0.96219348,0.157893915,0.3069878126 C,0,0.5149783523,0.0090664243,-0.1243982481 H,0,0.5523953282,-0.134249075,-1.2025565912 C,0,1.2948116928,-1.0734792141,0.5962969312 H,0,0.6783577393,-1.9721245996,0.606099853 H,0,1.4410997694,-0.7752182898,1.6360984849 C,0,2.6393566144,-1.3571792539,-0.0601488092 H,0,3.2623284767,-0.4633366279,-0.0881616289 H,0,2.5054644525,-1.7062760839,-1.0847506683 H,0,3.1816906978,-2.126536888,0.487900259 C,0,-1.1133202701,0.3540321752,1.8086051604 H,0,-0.5298554803,1.2164458821,2.1268413702 H,0,-0.7722734725,-0.5227877281,2.3555056847 H,0,-2.1586779604,0.529794338,2.057133665 O,0,-1.6208682604,-1.0972795786,0.0841840594 O,0,-1.5690873889,-1.4370677878,-1.2984196794 H,0,-2.4695050526,-1.247152399,-1.5792428123 O,0,1.1947782547,1.2691047007,0.1384535299 O,0,1.3522920321,2.0009337968,-0.9265023873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5226 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5461 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4349 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5164 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.4556 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0882 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0888 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4247 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9621 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.3017 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.8259 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.3466 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.4809 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2805 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.5247 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3132 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.2628 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.0169 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.87 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.4942 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.1228 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.73 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.7812 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.3069 calculate D2E/DX2 analytically ! ! A15 A(5,6,22) 108.2094 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 111.0482 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 106.0711 calculate D2E/DX2 analytically ! ! A18 A(8,6,22) 106.9761 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 107.5807 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 109.0614 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.468 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 107.0105 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.4674 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.0711 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.2817 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.8655 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.7504 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.9702 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9158 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9216 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.7099 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.1558 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9603 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8672 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6586 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4366 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 110.0372 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.6636 calculate D2E/DX2 analytically ! ! A39 A(6,22,23) 113.2927 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 51.5245 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 177.6319 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -68.8451 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -68.383 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 57.7244 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 171.2474 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 172.5321 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.3605 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 52.1625 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -55.1028 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 179.4172 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,22) 59.7116 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 179.6104 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 54.1304 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,22) -65.5751 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 66.8747 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -58.6053 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,22) -178.3109 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -69.1715 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 170.3669 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 50.2788 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.2493 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.2123 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.6996 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 172.2704 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 51.8088 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -68.2793 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.3783 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -60.8403 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -179.9605 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 46.5482 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -69.1839 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 168.4168 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -77.7539 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 166.514 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 44.1147 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) 166.9299 calculate D2E/DX2 analytically ! ! D38 D(22,6,8,10) 51.1978 calculate D2E/DX2 analytically ! ! D39 D(22,6,8,11) -71.2015 calculate D2E/DX2 analytically ! ! D40 D(5,6,22,23) -100.981 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 15.6013 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,23) 134.204 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 59.0799 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -61.1064 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 179.1201 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 179.2945 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 59.1082 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -60.6653 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.7476 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 177.0661 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.2926 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -104.6683 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 -1.513337 1.166226 -1.535965 2 6 0 -1.651981 1.276476 -0.461991 3 1 0 -1.248299 2.244333 -0.171630 4 1 0 -2.717876 1.267731 -0.232608 5 6 0 -0.962193 0.157894 0.306988 6 6 0 0.514978 0.009066 -0.124398 7 1 0 0.552395 -0.134249 -1.202557 8 6 0 1.294812 -1.073479 0.596297 9 1 0 0.678358 -1.972125 0.606100 10 1 0 1.441100 -0.775218 1.636098 11 6 0 2.639357 -1.357179 -0.060149 12 1 0 3.262328 -0.463337 -0.088162 13 1 0 2.505464 -1.706276 -1.084751 14 1 0 3.181691 -2.126537 0.487900 15 6 0 -1.113320 0.354032 1.808605 16 1 0 -0.529855 1.216446 2.126841 17 1 0 -0.772273 -0.522788 2.355506 18 1 0 -2.158678 0.529794 2.057134 19 8 0 -1.620868 -1.097280 0.084184 20 8 0 -1.569087 -1.437068 -1.298420 21 1 0 -2.469505 -1.247152 -1.579243 22 8 0 1.194778 1.269105 0.138454 23 8 0 1.352292 2.000934 -0.926502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088484 0.000000 3 H 1.758968 1.088125 0.000000 4 H 1.777627 1.090332 1.765539 0.000000 5 C 2.171858 1.522617 2.159666 2.146002 0.000000 6 C 2.728663 2.532984 2.847418 3.470921 1.546053 7 H 2.463665 2.719901 3.156416 3.687957 2.158252 8 C 4.177142 3.914825 4.250294 4.719111 2.587287 9 H 4.386481 4.138200 4.700572 4.768071 2.705153 10 H 4.749725 4.263634 4.429270 4.996277 2.900526 11 C 5.078432 5.051059 5.300677 5.968236 3.924462 12 H 5.249627 5.226580 5.261577 6.227384 4.288200 13 H 4.960406 5.154512 5.525562 6.070762 4.175730 14 H 6.081250 5.987251 6.258138 6.844346 4.735307 15 C 3.464942 2.509316 2.740946 2.752453 1.521895 16 H 3.792876 2.822202 2.618336 3.218240 2.149259 17 H 4.306447 3.456808 3.777562 3.699954 2.166985 18 H 3.705654 2.675867 2.955642 2.469852 2.152416 19 O 2.785660 2.435978 3.372035 2.626225 1.434906 20 O 2.614704 2.840740 3.863324 3.125957 2.342980 21 H 2.596253 2.878419 3.957674 2.863521 2.793566 22 O 3.185616 2.909403 2.648744 3.930210 2.432225 23 O 3.046311 3.125103 2.718850 4.193489 3.205485 6 7 8 9 10 6 C 0.000000 7 H 1.088285 0.000000 8 C 1.516393 2.160835 0.000000 9 H 2.117885 2.581645 1.089805 0.000000 10 H 2.138259 3.042795 1.091580 1.753641 0.000000 11 C 2.526606 2.675082 1.522895 2.160454 2.156792 12 H 2.787904 2.948544 2.170686 3.071701 2.527294 13 H 2.797626 2.509906 2.166110 2.503591 3.066392 14 H 3.470888 3.706757 2.163560 2.510874 2.484769 15 C 2.550855 3.475647 3.050669 3.172875 2.798219 16 H 2.759986 3.752404 3.303897 3.733553 2.844683 17 H 2.844259 3.816480 2.769642 2.695427 2.341002 18 H 3.489796 4.291439 4.078127 4.051403 3.852107 19 O 2.414404 2.702999 2.960408 2.514794 3.447870 20 O 2.795167 2.491428 3.453124 2.994076 4.255663 21 H 3.549901 3.242272 4.351232 3.900045 5.084680 22 O 1.455649 2.044594 2.389001 3.315260 2.546148 23 O 2.304778 2.296747 3.431361 4.311409 3.779131 11 12 13 14 15 11 C 0.000000 12 H 1.089878 0.000000 13 H 1.090690 1.763783 0.000000 14 H 1.089218 1.761983 1.762706 0.000000 15 C 4.528032 4.838607 5.070698 5.132699 0.000000 16 H 4.631455 4.701975 5.298093 5.257113 1.088790 17 H 4.262724 4.717315 4.896894 4.657660 1.088222 18 H 5.573571 5.914044 6.051915 6.167506 1.088775 19 O 4.270585 4.927190 4.331733 4.928177 2.310311 20 O 4.387562 5.074983 4.089022 5.122128 3.615158 21 H 5.331062 5.974245 5.020522 6.081317 3.985040 22 O 3.003934 2.706930 3.473761 3.949724 2.992337 23 O 3.699193 3.228573 3.885647 4.731094 4.033899 16 17 18 19 20 16 H 0.000000 17 H 1.770872 0.000000 18 H 1.769014 1.766090 0.000000 19 O 3.273543 2.491798 2.613262 0.000000 20 O 4.455732 3.849934 3.933942 1.424686 0.000000 21 H 4.854546 4.345980 4.059235 1.873402 0.962123 22 O 2.632645 3.463451 3.933647 3.678394 4.126370 23 O 3.671622 4.653442 4.836656 4.411360 4.526879 21 22 23 21 H 0.000000 22 O 4.765396 0.000000 23 O 5.057892 1.301736 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 -1.532248 1.192131 -1.490353 2 6 0 -1.665276 1.270706 -0.412890 3 1 0 -1.273205 2.235777 -0.098351 4 1 0 -2.729398 1.240580 -0.177173 5 6 0 -0.954868 0.141162 0.320466 6 6 0 0.521336 0.025178 -0.124112 7 1 0 0.553583 -0.087761 -1.206041 8 6 0 1.320957 -1.065743 0.561415 9 1 0 0.717169 -1.972930 0.550168 10 1 0 1.469979 -0.794280 1.608146 11 6 0 2.664934 -1.312191 -0.111040 12 1 0 3.275185 -0.409209 -0.118170 13 1 0 2.529117 -1.634710 -1.144065 14 1 0 3.221571 -2.088659 0.412075 15 6 0 -1.098733 0.293597 1.827858 16 1 0 -0.525245 1.155043 2.166214 17 1 0 -0.741869 -0.593092 2.348106 18 1 0 -2.144765 0.447650 2.087697 19 8 0 -1.597447 -1.116553 0.067091 20 8 0 -1.550122 -1.417258 -1.324695 21 1 0 -2.454946 -1.232391 -1.594509 22 8 0 1.185236 1.286947 0.169298 23 8 0 1.325453 2.050063 -0.875934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5115131 1.0782513 0.8778650 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3809523592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3647317528 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.24D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-hp-r01-ny.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) = -537.183074045 A.U. after 1 cycles NFock= 1 Conv=0.44D-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 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13325612D+03 **** Warning!!: The largest beta MO coefficient is 0.13051559D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.29D+01 1.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.31D+01 5.30D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.11D-01 9.06D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.45D-02 1.04D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-04 9.42D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.41D-06 7.32D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D-08 8.47D-06. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D-10 8.54D-07. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.49D-12 6.22D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.81D-14 8.12D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.28D-15 2.17D-09. 1 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.31D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 72 vectors. Isotropic polarizability for W= 0.000000 94.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37280 -19.32351 -19.32115 -19.32008 -10.36532 Alpha occ. eigenvalues -- -10.35073 -10.29239 -10.28797 -10.28383 -10.27713 Alpha occ. eigenvalues -- -1.30687 -1.24723 -1.03827 -0.99114 -0.88505 Alpha occ. eigenvalues -- -0.87588 -0.80671 -0.78419 -0.70947 -0.67931 Alpha occ. eigenvalues -- -0.64527 -0.62470 -0.59643 -0.57409 -0.56345 Alpha occ. eigenvalues -- -0.55745 -0.54781 -0.52494 -0.50312 -0.49449 Alpha occ. eigenvalues -- -0.48616 -0.47484 -0.46737 -0.45072 -0.44158 Alpha occ. eigenvalues -- -0.43381 -0.42261 -0.40222 -0.37618 -0.36588 Alpha occ. eigenvalues -- -0.35176 Alpha virt. eigenvalues -- 0.02719 0.03328 0.03557 0.04411 0.05202 Alpha virt. eigenvalues -- 0.05250 0.05678 0.06109 0.06683 0.07206 Alpha virt. eigenvalues -- 0.07932 0.08192 0.09067 0.09181 0.10142 Alpha virt. eigenvalues -- 0.10932 0.11211 0.11858 0.12136 0.12411 Alpha virt. eigenvalues -- 0.12840 0.13091 0.13428 0.13813 0.14188 Alpha virt. eigenvalues -- 0.14388 0.14822 0.15368 0.15578 0.16014 Alpha virt. eigenvalues -- 0.16137 0.16926 0.17692 0.18061 0.18736 Alpha virt. eigenvalues -- 0.19011 0.19711 0.20251 0.20442 0.20847 Alpha virt. eigenvalues -- 0.21613 0.22006 0.22362 0.23237 0.23462 Alpha virt. eigenvalues -- 0.23641 0.24289 0.24525 0.25186 0.25389 Alpha virt. eigenvalues -- 0.26095 0.26237 0.26756 0.27061 0.27524 Alpha virt. eigenvalues -- 0.28394 0.28760 0.28951 0.29293 0.30009 Alpha virt. eigenvalues -- 0.30503 0.30947 0.31302 0.31654 0.32581 Alpha virt. eigenvalues -- 0.33014 0.33244 0.33671 0.33712 0.34201 Alpha virt. eigenvalues -- 0.35178 0.35761 0.36424 0.36617 0.36888 Alpha virt. eigenvalues -- 0.37161 0.38291 0.38451 0.38580 0.38849 Alpha virt. eigenvalues -- 0.39170 0.39394 0.39658 0.40616 0.40848 Alpha virt. eigenvalues -- 0.41345 0.41967 0.42213 0.42420 0.43112 Alpha virt. eigenvalues -- 0.43455 0.43931 0.44134 0.44572 0.44752 Alpha virt. eigenvalues -- 0.45269 0.46276 0.46463 0.47301 0.47421 Alpha virt. eigenvalues -- 0.47472 0.48078 0.48618 0.48995 0.49450 Alpha virt. eigenvalues -- 0.49932 0.49948 0.50120 0.51095 0.51514 Alpha virt. eigenvalues -- 0.52148 0.52398 0.53235 0.53818 0.54187 Alpha virt. eigenvalues -- 0.54796 0.55186 0.55461 0.55921 0.56729 Alpha virt. eigenvalues -- 0.57040 0.57755 0.58104 0.58379 0.58956 Alpha virt. eigenvalues -- 0.59607 0.59924 0.60757 0.61465 0.61792 Alpha virt. eigenvalues -- 0.62242 0.62821 0.63610 0.64073 0.64280 Alpha virt. eigenvalues -- 0.65330 0.65950 0.66910 0.67725 0.68087 Alpha virt. eigenvalues -- 0.69308 0.69836 0.70300 0.70553 0.71842 Alpha virt. eigenvalues -- 0.72461 0.73072 0.73348 0.74013 0.74886 Alpha virt. eigenvalues -- 0.75771 0.76058 0.76692 0.77241 0.77810 Alpha virt. eigenvalues -- 0.78630 0.78920 0.79855 0.80136 0.80708 Alpha virt. eigenvalues -- 0.80860 0.81653 0.82576 0.82835 0.83587 Alpha virt. eigenvalues -- 0.83996 0.84239 0.84729 0.85219 0.85852 Alpha virt. eigenvalues -- 0.86580 0.86834 0.87704 0.88217 0.88858 Alpha virt. eigenvalues -- 0.89423 0.89917 0.90811 0.91035 0.91633 Alpha virt. eigenvalues -- 0.92206 0.92995 0.93576 0.93911 0.94787 Alpha virt. eigenvalues -- 0.95150 0.95629 0.95798 0.96383 0.97098 Alpha virt. eigenvalues -- 0.97427 0.98035 0.98379 0.98857 0.99347 Alpha virt. eigenvalues -- 0.99783 1.00770 1.00847 1.01311 1.02588 Alpha virt. eigenvalues -- 1.03596 1.03753 1.03916 1.04740 1.05259 Alpha virt. eigenvalues -- 1.05950 1.06713 1.07853 1.08120 1.08420 Alpha virt. eigenvalues -- 1.09599 1.10190 1.10509 1.11617 1.12154 Alpha virt. eigenvalues -- 1.12749 1.13328 1.13849 1.14273 1.14416 Alpha virt. eigenvalues -- 1.14810 1.15506 1.16736 1.17778 1.17943 Alpha virt. eigenvalues -- 1.18820 1.19620 1.20262 1.20527 1.21284 Alpha virt. eigenvalues -- 1.21852 1.23380 1.23897 1.24298 1.24547 Alpha virt. eigenvalues -- 1.25806 1.25945 1.26685 1.27534 1.28513 Alpha virt. eigenvalues -- 1.28987 1.29499 1.30135 1.32200 1.32456 Alpha virt. eigenvalues -- 1.33657 1.34125 1.34320 1.34822 1.35368 Alpha virt. eigenvalues -- 1.36288 1.36448 1.37400 1.37945 1.39041 Alpha virt. eigenvalues -- 1.39454 1.40107 1.41407 1.41799 1.42783 Alpha virt. eigenvalues -- 1.43650 1.44429 1.44981 1.45822 1.46040 Alpha virt. eigenvalues -- 1.46655 1.48037 1.48373 1.48566 1.48890 Alpha virt. eigenvalues -- 1.50032 1.51321 1.51422 1.52643 1.53186 Alpha virt. eigenvalues -- 1.53625 1.54181 1.55127 1.55674 1.56283 Alpha virt. eigenvalues -- 1.56970 1.57552 1.57663 1.58564 1.58787 Alpha virt. eigenvalues -- 1.59985 1.60579 1.60781 1.61288 1.61897 Alpha virt. eigenvalues -- 1.62234 1.62952 1.63565 1.64372 1.65219 Alpha virt. eigenvalues -- 1.65681 1.66244 1.67265 1.67954 1.68325 Alpha virt. eigenvalues -- 1.69426 1.69849 1.70835 1.71000 1.72273 Alpha virt. eigenvalues -- 1.73029 1.73628 1.73981 1.74507 1.75050 Alpha virt. eigenvalues -- 1.75948 1.76790 1.77268 1.77877 1.78470 Alpha virt. eigenvalues -- 1.78808 1.80278 1.81957 1.82243 1.82572 Alpha virt. eigenvalues -- 1.83791 1.84898 1.85443 1.85918 1.86283 Alpha virt. eigenvalues -- 1.87376 1.88948 1.89210 1.89794 1.90448 Alpha virt. eigenvalues -- 1.91559 1.91967 1.93087 1.93865 1.94740 Alpha virt. eigenvalues -- 1.95865 1.96686 1.97523 1.97725 1.98197 Alpha virt. eigenvalues -- 1.99140 1.99994 2.01432 2.01803 2.03496 Alpha virt. eigenvalues -- 2.04568 2.05667 2.06192 2.08047 2.08251 Alpha virt. eigenvalues -- 2.09178 2.10160 2.10623 2.12216 2.13534 Alpha virt. eigenvalues -- 2.13635 2.14211 2.14518 2.15525 2.16263 Alpha virt. eigenvalues -- 2.17118 2.17530 2.18816 2.19225 2.19988 Alpha virt. eigenvalues -- 2.21665 2.21818 2.23109 2.23981 2.24281 Alpha virt. eigenvalues -- 2.25897 2.26352 2.27140 2.27981 2.29748 Alpha virt. eigenvalues -- 2.30836 2.32655 2.33240 2.33739 2.34786 Alpha virt. eigenvalues -- 2.35327 2.35668 2.36912 2.37982 2.38685 Alpha virt. eigenvalues -- 2.39351 2.41168 2.41741 2.42554 2.44094 Alpha virt. eigenvalues -- 2.44993 2.47075 2.47735 2.49950 2.50505 Alpha virt. eigenvalues -- 2.51924 2.52969 2.53731 2.55628 2.57279 Alpha virt. eigenvalues -- 2.58130 2.59139 2.62441 2.63329 2.65054 Alpha virt. eigenvalues -- 2.65309 2.67202 2.68732 2.70248 2.72752 Alpha virt. eigenvalues -- 2.74061 2.76620 2.77711 2.79603 2.80785 Alpha virt. eigenvalues -- 2.82378 2.83001 2.84498 2.86283 2.90082 Alpha virt. eigenvalues -- 2.90373 2.90735 2.93716 2.95059 2.97825 Alpha virt. eigenvalues -- 3.00167 3.02340 3.04108 3.04785 3.08457 Alpha virt. eigenvalues -- 3.10102 3.10600 3.13805 3.16680 3.17554 Alpha virt. eigenvalues -- 3.18388 3.20813 3.21757 3.23481 3.25223 Alpha virt. eigenvalues -- 3.26601 3.27053 3.28408 3.29786 3.31726 Alpha virt. eigenvalues -- 3.32768 3.35084 3.35972 3.38590 3.39169 Alpha virt. eigenvalues -- 3.40665 3.42080 3.43519 3.44142 3.45093 Alpha virt. eigenvalues -- 3.45589 3.47803 3.48190 3.48938 3.50327 Alpha virt. eigenvalues -- 3.51653 3.52806 3.53327 3.53905 3.54626 Alpha virt. eigenvalues -- 3.56293 3.57540 3.58514 3.59393 3.61005 Alpha virt. eigenvalues -- 3.62652 3.62936 3.64695 3.64982 3.65509 Alpha virt. eigenvalues -- 3.67016 3.68383 3.68704 3.69290 3.70707 Alpha virt. eigenvalues -- 3.71375 3.72569 3.73658 3.74848 3.75654 Alpha virt. eigenvalues -- 3.76610 3.77345 3.78440 3.79652 3.80383 Alpha virt. eigenvalues -- 3.81868 3.83039 3.83990 3.85805 3.86938 Alpha virt. eigenvalues -- 3.88404 3.88968 3.90260 3.90462 3.91927 Alpha virt. eigenvalues -- 3.93579 3.94662 3.95511 3.96118 3.97086 Alpha virt. eigenvalues -- 3.99074 4.00112 4.01350 4.02432 4.04619 Alpha virt. eigenvalues -- 4.05010 4.05768 4.06572 4.07042 4.08643 Alpha virt. eigenvalues -- 4.10395 4.11805 4.12408 4.13257 4.14317 Alpha virt. eigenvalues -- 4.15925 4.17090 4.17928 4.18476 4.19521 Alpha virt. eigenvalues -- 4.20716 4.22911 4.22956 4.23820 4.25968 Alpha virt. eigenvalues -- 4.28807 4.29133 4.30710 4.32698 4.33356 Alpha virt. eigenvalues -- 4.34908 4.35711 4.35904 4.38484 4.40190 Alpha virt. eigenvalues -- 4.41414 4.43211 4.44431 4.45868 4.47074 Alpha virt. eigenvalues -- 4.48382 4.49140 4.51018 4.52901 4.53235 Alpha virt. eigenvalues -- 4.54134 4.55589 4.56767 4.58254 4.59087 Alpha virt. eigenvalues -- 4.60840 4.61448 4.62547 4.62816 4.64640 Alpha virt. eigenvalues -- 4.65070 4.66121 4.66839 4.68167 4.69844 Alpha virt. eigenvalues -- 4.70746 4.72477 4.73089 4.74899 4.76712 Alpha virt. eigenvalues -- 4.79063 4.79577 4.81348 4.82160 4.83074 Alpha virt. eigenvalues -- 4.84492 4.86874 4.90624 4.92034 4.93040 Alpha virt. eigenvalues -- 4.93786 4.96126 4.97312 4.98147 5.00090 Alpha virt. eigenvalues -- 5.01103 5.03084 5.03726 5.04475 5.06076 Alpha virt. eigenvalues -- 5.08210 5.09940 5.10692 5.12069 5.12333 Alpha virt. eigenvalues -- 5.13841 5.15425 5.16370 5.17746 5.19477 Alpha virt. eigenvalues -- 5.21766 5.23349 5.23804 5.25143 5.25527 Alpha virt. eigenvalues -- 5.26555 5.27957 5.29683 5.30847 5.33248 Alpha virt. eigenvalues -- 5.34675 5.35616 5.37305 5.39013 5.40637 Alpha virt. eigenvalues -- 5.41338 5.44692 5.46197 5.46791 5.48871 Alpha virt. eigenvalues -- 5.49629 5.53412 5.55361 5.57517 5.59824 Alpha virt. eigenvalues -- 5.61978 5.62641 5.65651 5.67072 5.68885 Alpha virt. eigenvalues -- 5.69528 5.76945 5.79130 5.81609 5.84320 Alpha virt. eigenvalues -- 5.86444 5.88033 5.89170 5.92876 5.93881 Alpha virt. eigenvalues -- 5.95952 5.98381 6.00102 6.01697 6.03072 Alpha virt. eigenvalues -- 6.04430 6.06397 6.09460 6.10332 6.12259 Alpha virt. eigenvalues -- 6.14307 6.23870 6.24447 6.28366 6.31182 Alpha virt. eigenvalues -- 6.33195 6.34412 6.39155 6.40845 6.47499 Alpha virt. eigenvalues -- 6.48130 6.50200 6.52568 6.54099 6.59237 Alpha virt. eigenvalues -- 6.61006 6.61873 6.64786 6.65951 6.68268 Alpha virt. eigenvalues -- 6.68979 6.70932 6.72081 6.74233 6.76372 Alpha virt. eigenvalues -- 6.77925 6.79389 6.85119 6.86058 6.87152 Alpha virt. eigenvalues -- 6.93850 6.94980 6.96991 6.99772 7.02733 Alpha virt. eigenvalues -- 7.04547 7.06135 7.10924 7.14295 7.16886 Alpha virt. eigenvalues -- 7.20169 7.22025 7.25236 7.27378 7.30224 Alpha virt. eigenvalues -- 7.34901 7.40136 7.46646 7.50482 7.57707 Alpha virt. eigenvalues -- 7.66089 7.78538 7.86701 7.91413 7.94617 Alpha virt. eigenvalues -- 8.26974 8.36722 8.43734 13.69281 15.64576 Alpha virt. eigenvalues -- 15.87653 16.18744 17.48279 17.88102 18.22046 Alpha virt. eigenvalues -- 18.27575 18.55230 19.63507 Beta occ. eigenvalues -- -19.36385 -19.32342 -19.32008 -19.30434 -10.36502 Beta occ. eigenvalues -- -10.35103 -10.29226 -10.28797 -10.28384 -10.27714 Beta occ. eigenvalues -- -1.27852 -1.24703 -1.03697 -0.96609 -0.87841 Beta occ. eigenvalues -- -0.86911 -0.80655 -0.77791 -0.70834 -0.67675 Beta occ. eigenvalues -- -0.63747 -0.61080 -0.57543 -0.57218 -0.55818 Beta occ. eigenvalues -- -0.55450 -0.53108 -0.50361 -0.49351 -0.48771 Beta occ. eigenvalues -- -0.48470 -0.47283 -0.46609 -0.45007 -0.43871 Beta occ. eigenvalues -- -0.43105 -0.42076 -0.39304 -0.36731 -0.34641 Beta virt. eigenvalues -- -0.03035 0.02731 0.03331 0.03565 0.04428 Beta virt. eigenvalues -- 0.05222 0.05249 0.05702 0.06121 0.06725 Beta virt. eigenvalues -- 0.07215 0.07936 0.08217 0.09084 0.09201 Beta virt. eigenvalues -- 0.10166 0.10944 0.11221 0.11884 0.12177 Beta virt. eigenvalues -- 0.12464 0.12866 0.13155 0.13469 0.13876 Beta virt. eigenvalues -- 0.14225 0.14404 0.14911 0.15581 0.15590 Beta virt. eigenvalues -- 0.16070 0.16345 0.16947 0.17697 0.18075 Beta virt. eigenvalues -- 0.18784 0.19061 0.19804 0.20328 0.20562 Beta virt. eigenvalues -- 0.20890 0.21665 0.22231 0.22625 0.23276 Beta virt. eigenvalues -- 0.23625 0.23842 0.24357 0.24667 0.25277 Beta virt. eigenvalues -- 0.25429 0.26250 0.26288 0.26846 0.27157 Beta virt. eigenvalues -- 0.27551 0.28440 0.28859 0.28980 0.29328 Beta virt. eigenvalues -- 0.30117 0.30581 0.31083 0.31372 0.31722 Beta virt. eigenvalues -- 0.32658 0.33036 0.33331 0.33723 0.33804 Beta virt. eigenvalues -- 0.34217 0.35215 0.35792 0.36459 0.36637 Beta virt. eigenvalues -- 0.37015 0.37212 0.38353 0.38501 0.38602 Beta virt. eigenvalues -- 0.38923 0.39211 0.39410 0.39704 0.40648 Beta virt. eigenvalues -- 0.40902 0.41366 0.41987 0.42218 0.42464 Beta virt. eigenvalues -- 0.43129 0.43494 0.43947 0.44154 0.44592 Beta virt. eigenvalues -- 0.44775 0.45332 0.46327 0.46546 0.47362 Beta virt. eigenvalues -- 0.47434 0.47486 0.48097 0.48642 0.49010 Beta virt. eigenvalues -- 0.49460 0.49941 0.49980 0.50134 0.51099 Beta virt. eigenvalues -- 0.51520 0.52167 0.52467 0.53271 0.53857 Beta virt. eigenvalues -- 0.54213 0.54823 0.55222 0.55510 0.55951 Beta virt. eigenvalues -- 0.56782 0.57048 0.57771 0.58109 0.58406 Beta virt. eigenvalues -- 0.58983 0.59660 0.59958 0.60778 0.61495 Beta virt. eigenvalues -- 0.61813 0.62363 0.62900 0.63637 0.64102 Beta virt. eigenvalues -- 0.64296 0.65374 0.65980 0.66956 0.67801 Beta virt. eigenvalues -- 0.68166 0.69364 0.69897 0.70399 0.70605 Beta virt. eigenvalues -- 0.71935 0.72521 0.73138 0.73483 0.74064 Beta virt. eigenvalues -- 0.75071 0.75839 0.76075 0.76733 0.77269 Beta virt. eigenvalues -- 0.77840 0.78709 0.78966 0.79911 0.80237 Beta virt. eigenvalues -- 0.80768 0.80918 0.81679 0.82651 0.82920 Beta virt. eigenvalues -- 0.83620 0.84058 0.84287 0.84807 0.85280 Beta virt. eigenvalues -- 0.85904 0.86665 0.86932 0.87795 0.88312 Beta virt. eigenvalues -- 0.88900 0.89531 0.90102 0.90853 0.91124 Beta virt. eigenvalues -- 0.91709 0.92335 0.93061 0.93668 0.93944 Beta virt. eigenvalues -- 0.94815 0.95218 0.95670 0.95836 0.96401 Beta virt. eigenvalues -- 0.97161 0.97453 0.98088 0.98428 0.98920 Beta virt. eigenvalues -- 0.99374 0.99891 1.00815 1.00916 1.01372 Beta virt. eigenvalues -- 1.02824 1.03673 1.03856 1.03945 1.04777 Beta virt. eigenvalues -- 1.05294 1.05991 1.06780 1.07887 1.08142 Beta virt. eigenvalues -- 1.08488 1.09631 1.10218 1.10591 1.11636 Beta virt. eigenvalues -- 1.12191 1.12820 1.13372 1.13872 1.14384 Beta virt. eigenvalues -- 1.14453 1.14884 1.15544 1.16757 1.17783 Beta virt. eigenvalues -- 1.17957 1.18871 1.19693 1.20321 1.20588 Beta virt. eigenvalues -- 1.21324 1.21958 1.23441 1.23966 1.24342 Beta virt. eigenvalues -- 1.24568 1.25880 1.26016 1.26785 1.27557 Beta virt. eigenvalues -- 1.28557 1.29044 1.29546 1.30301 1.32239 Beta virt. eigenvalues -- 1.32543 1.33703 1.34223 1.34381 1.34844 Beta virt. eigenvalues -- 1.35471 1.36338 1.36540 1.37461 1.38018 Beta virt. eigenvalues -- 1.39152 1.39506 1.40161 1.41471 1.41868 Beta virt. eigenvalues -- 1.42983 1.43781 1.44587 1.44993 1.45842 Beta virt. eigenvalues -- 1.46182 1.46751 1.48127 1.48429 1.48690 Beta virt. eigenvalues -- 1.48968 1.50124 1.51385 1.51461 1.52758 Beta virt. eigenvalues -- 1.53223 1.53685 1.54250 1.55194 1.55704 Beta virt. eigenvalues -- 1.56359 1.57099 1.57575 1.57696 1.58713 Beta virt. eigenvalues -- 1.58822 1.60000 1.60622 1.60865 1.61333 Beta virt. eigenvalues -- 1.61938 1.62353 1.63024 1.63594 1.64447 Beta virt. eigenvalues -- 1.65276 1.65761 1.66273 1.67337 1.67997 Beta virt. eigenvalues -- 1.68381 1.69445 1.69882 1.70876 1.71028 Beta virt. eigenvalues -- 1.72326 1.73109 1.73696 1.74145 1.74587 Beta virt. eigenvalues -- 1.75123 1.75962 1.76859 1.77365 1.77964 Beta virt. eigenvalues -- 1.78580 1.78863 1.80352 1.82010 1.82297 Beta virt. eigenvalues -- 1.82632 1.83859 1.85051 1.85522 1.86058 Beta virt. eigenvalues -- 1.86379 1.87457 1.89056 1.89252 1.89932 Beta virt. eigenvalues -- 1.90527 1.91660 1.92071 1.93141 1.93929 Beta virt. eigenvalues -- 1.94857 1.95916 1.96841 1.97571 1.97787 Beta virt. eigenvalues -- 1.98309 1.99246 2.00071 2.01515 2.01871 Beta virt. eigenvalues -- 2.03598 2.04652 2.05813 2.06242 2.08119 Beta virt. eigenvalues -- 2.08384 2.09276 2.10274 2.10809 2.12448 Beta virt. eigenvalues -- 2.13736 2.13779 2.14362 2.14920 2.15671 Beta virt. eigenvalues -- 2.16406 2.17342 2.17737 2.19315 2.19417 Beta virt. eigenvalues -- 2.20502 2.21889 2.22165 2.23413 2.24478 Beta virt. eigenvalues -- 2.24752 2.26202 2.26596 2.27339 2.28239 Beta virt. eigenvalues -- 2.29911 2.31351 2.32934 2.33376 2.34291 Beta virt. eigenvalues -- 2.34897 2.35640 2.35759 2.37060 2.38092 Beta virt. eigenvalues -- 2.39053 2.39890 2.41423 2.42112 2.42681 Beta virt. eigenvalues -- 2.44452 2.45134 2.47265 2.48052 2.50218 Beta virt. eigenvalues -- 2.50826 2.52059 2.53160 2.53901 2.55851 Beta virt. eigenvalues -- 2.57422 2.58480 2.59431 2.62683 2.63544 Beta virt. eigenvalues -- 2.65475 2.65550 2.67319 2.68929 2.70491 Beta virt. eigenvalues -- 2.73112 2.74205 2.76846 2.77948 2.79769 Beta virt. eigenvalues -- 2.81046 2.82580 2.83124 2.84825 2.86407 Beta virt. eigenvalues -- 2.90242 2.90504 2.90926 2.93954 2.95384 Beta virt. eigenvalues -- 2.98077 3.00428 3.02454 3.04232 3.05074 Beta virt. eigenvalues -- 3.08912 3.10317 3.10773 3.13922 3.16840 Beta virt. eigenvalues -- 3.17649 3.18621 3.20943 3.21804 3.23938 Beta virt. eigenvalues -- 3.25295 3.26656 3.27131 3.29062 3.29893 Beta virt. eigenvalues -- 3.31957 3.33011 3.35220 3.36131 3.38644 Beta virt. eigenvalues -- 3.39265 3.40709 3.42252 3.43952 3.44450 Beta virt. eigenvalues -- 3.45348 3.45693 3.47925 3.48390 3.49003 Beta virt. eigenvalues -- 3.50374 3.51736 3.52948 3.53430 3.53959 Beta virt. eigenvalues -- 3.54668 3.56406 3.57582 3.58604 3.59443 Beta virt. eigenvalues -- 3.61042 3.62742 3.63018 3.64729 3.65048 Beta virt. eigenvalues -- 3.65561 3.67044 3.68431 3.68722 3.69465 Beta virt. eigenvalues -- 3.70775 3.71393 3.72645 3.73710 3.74913 Beta virt. eigenvalues -- 3.75696 3.76639 3.77380 3.78485 3.79736 Beta virt. eigenvalues -- 3.80472 3.81923 3.83093 3.84074 3.85865 Beta virt. eigenvalues -- 3.86977 3.88441 3.89023 3.90326 3.90516 Beta virt. eigenvalues -- 3.91968 3.93615 3.94730 3.95546 3.96157 Beta virt. eigenvalues -- 3.97108 3.99150 4.00247 4.01384 4.02521 Beta virt. eigenvalues -- 4.04666 4.05060 4.05798 4.06659 4.07178 Beta virt. eigenvalues -- 4.08700 4.10465 4.11933 4.12461 4.13450 Beta virt. eigenvalues -- 4.14398 4.16028 4.17152 4.18026 4.18559 Beta virt. eigenvalues -- 4.19652 4.20816 4.22958 4.23030 4.23948 Beta virt. eigenvalues -- 4.26074 4.28876 4.29174 4.30798 4.32760 Beta virt. eigenvalues -- 4.33419 4.34998 4.35832 4.36087 4.38581 Beta virt. eigenvalues -- 4.40325 4.41556 4.43285 4.44551 4.46044 Beta virt. eigenvalues -- 4.47194 4.48437 4.49233 4.51345 4.52967 Beta virt. eigenvalues -- 4.53414 4.54213 4.55793 4.57031 4.58452 Beta virt. eigenvalues -- 4.59228 4.61054 4.61593 4.62780 4.63609 Beta virt. eigenvalues -- 4.64747 4.65281 4.66466 4.66961 4.69091 Beta virt. eigenvalues -- 4.69903 4.70865 4.72712 4.73437 4.75092 Beta virt. eigenvalues -- 4.77009 4.79404 4.79948 4.81498 4.82576 Beta virt. eigenvalues -- 4.83191 4.84630 4.86957 4.90733 4.92256 Beta virt. eigenvalues -- 4.93343 4.93823 4.96290 4.97649 4.98367 Beta virt. eigenvalues -- 5.00152 5.01221 5.03176 5.03873 5.04578 Beta virt. eigenvalues -- 5.06294 5.08277 5.09999 5.10747 5.12150 Beta virt. eigenvalues -- 5.12372 5.13916 5.15479 5.16438 5.17807 Beta virt. eigenvalues -- 5.19523 5.21786 5.23386 5.23846 5.25191 Beta virt. eigenvalues -- 5.25593 5.26603 5.28024 5.29734 5.30906 Beta virt. eigenvalues -- 5.33307 5.34719 5.35721 5.37395 5.39041 Beta virt. eigenvalues -- 5.40686 5.41368 5.44713 5.46235 5.46867 Beta virt. eigenvalues -- 5.48999 5.49687 5.53433 5.55384 5.57571 Beta virt. eigenvalues -- 5.59863 5.62049 5.62674 5.65781 5.67181 Beta virt. eigenvalues -- 5.68949 5.69607 5.77251 5.79230 5.81706 Beta virt. eigenvalues -- 5.84667 5.86594 5.88424 5.89280 5.92959 Beta virt. eigenvalues -- 5.94004 5.96002 5.98442 6.00170 6.02754 Beta virt. eigenvalues -- 6.03543 6.05102 6.07399 6.09717 6.10379 Beta virt. eigenvalues -- 6.12819 6.14673 6.23951 6.25837 6.31678 Beta virt. eigenvalues -- 6.33791 6.34766 6.35394 6.40293 6.41081 Beta virt. eigenvalues -- 6.47918 6.50019 6.50967 6.52705 6.54666 Beta virt. eigenvalues -- 6.59917 6.61275 6.63263 6.65064 6.66618 Beta virt. eigenvalues -- 6.69396 6.70268 6.71817 6.72951 6.74964 Beta virt. eigenvalues -- 6.76991 6.79213 6.79865 6.86263 6.89888 Beta virt. eigenvalues -- 6.91225 6.94218 6.95712 6.97653 6.99987 Beta virt. eigenvalues -- 7.03660 7.05525 7.07866 7.12328 7.15181 Beta virt. eigenvalues -- 7.17874 7.21127 7.25025 7.26905 7.28802 Beta virt. eigenvalues -- 7.32396 7.35432 7.40656 7.48078 7.51975 Beta virt. eigenvalues -- 7.59044 7.66131 7.78577 7.86937 7.92481 Beta virt. eigenvalues -- 7.95519 8.26989 8.37743 8.43753 13.72050 Beta virt. eigenvalues -- 15.64579 15.88309 16.19405 17.48305 17.88134 Beta virt. eigenvalues -- 18.22062 18.27573 18.55252 19.63510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414931 0.420551 -0.022544 -0.019262 -0.103229 -0.065910 2 C 0.420551 7.198307 0.458073 0.436069 -0.608238 0.040602 3 H -0.022544 0.458073 0.398946 0.011826 -0.014197 -0.008427 4 H -0.019262 0.436069 0.011826 0.415890 -0.032796 -0.018453 5 C -0.103229 -0.608238 -0.014197 -0.032796 7.589237 -0.659568 6 C -0.065910 0.040602 -0.008427 -0.018453 -0.659568 7.005618 7 H -0.018011 -0.082787 -0.000111 -0.005882 -0.235056 0.297475 8 C 0.016644 -0.009169 0.003446 -0.004452 -0.046102 -0.503402 9 H 0.001810 0.003838 0.001052 -0.000024 0.030292 -0.146436 10 H -0.000167 0.011727 0.003208 -0.000686 0.013984 -0.038807 11 C 0.000702 -0.003360 0.000086 -0.000103 -0.059069 -0.038597 12 H -0.000035 -0.001845 -0.000029 -0.000061 0.018065 -0.030440 13 H 0.000118 -0.000782 -0.000242 0.000140 0.005270 -0.003889 14 H 0.000244 0.002393 0.000078 -0.000018 -0.020031 -0.004881 15 C 0.031015 -0.191025 -0.046138 -0.024865 -0.982440 -0.293205 16 H -0.006733 -0.047367 -0.006088 0.006208 -0.031603 -0.018564 17 H 0.003398 0.016560 0.001293 -0.004437 -0.045552 -0.099274 18 H 0.005791 -0.040375 -0.006185 -0.017045 -0.202596 0.022157 19 O -0.001183 0.036038 -0.004768 0.000425 -0.693014 0.263211 20 O 0.032716 -0.066743 -0.009504 -0.002682 -0.012820 -0.121283 21 H 0.002188 0.006501 -0.000512 0.004342 -0.005706 0.025428 22 O -0.000196 -0.022333 -0.003889 0.002252 -0.037324 -0.182257 23 O 0.037192 -0.013408 -0.014424 0.000020 0.007647 -0.142655 7 8 9 10 11 12 1 H -0.018011 0.016644 0.001810 -0.000167 0.000702 -0.000035 2 C -0.082787 -0.009169 0.003838 0.011727 -0.003360 -0.001845 3 H -0.000111 0.003446 0.001052 0.003208 0.000086 -0.000029 4 H -0.005882 -0.004452 -0.000024 -0.000686 -0.000103 -0.000061 5 C -0.235056 -0.046102 0.030292 0.013984 -0.059069 0.018065 6 C 0.297475 -0.503402 -0.146436 -0.038807 -0.038597 -0.030440 7 H 0.747044 -0.144742 -0.010876 0.003789 -0.021043 -0.011572 8 C -0.144742 6.482825 0.424050 0.410016 -0.090570 0.011361 9 H -0.010876 0.424050 0.442645 -0.017406 -0.041427 0.006582 10 H 0.003789 0.410016 -0.017406 0.595698 -0.091416 -0.014368 11 C -0.021043 -0.090570 -0.041427 -0.091416 6.238783 0.392289 12 H -0.011572 0.011361 0.006582 -0.014368 0.392289 0.379043 13 H -0.016816 0.003839 -0.010153 -0.007875 0.395754 0.013403 14 H 0.001792 -0.036865 -0.016914 -0.003302 0.438031 -0.031140 15 C 0.035343 0.042237 0.011695 -0.080171 0.001759 0.000652 16 H 0.012721 -0.011472 -0.005518 -0.005117 0.000330 -0.000454 17 H -0.001452 0.021370 0.005960 -0.022792 -0.001366 0.000491 18 H 0.000208 0.011553 -0.000142 0.000305 0.000379 0.000074 19 O 0.015887 0.022652 -0.015293 0.015898 0.009461 -0.001248 20 O -0.033222 0.023936 0.002084 -0.002603 -0.006689 0.000627 21 H -0.002849 -0.000036 0.000196 -0.000327 0.000089 0.000141 22 O -0.081206 0.065444 0.010488 0.013762 -0.004721 0.001226 23 O 0.002099 -0.005440 0.002143 -0.003363 0.009166 0.009738 13 14 15 16 17 18 1 H 0.000118 0.000244 0.031015 -0.006733 0.003398 0.005791 2 C -0.000782 0.002393 -0.191025 -0.047367 0.016560 -0.040375 3 H -0.000242 0.000078 -0.046138 -0.006088 0.001293 -0.006185 4 H 0.000140 -0.000018 -0.024865 0.006208 -0.004437 -0.017045 5 C 0.005270 -0.020031 -0.982440 -0.031603 -0.045552 -0.202596 6 C -0.003889 -0.004881 -0.293205 -0.018564 -0.099274 0.022157 7 H -0.016816 0.001792 0.035343 0.012721 -0.001452 0.000208 8 C 0.003839 -0.036865 0.042237 -0.011472 0.021370 0.011553 9 H -0.010153 -0.016914 0.011695 -0.005518 0.005960 -0.000142 10 H -0.007875 -0.003302 -0.080171 -0.005117 -0.022792 0.000305 11 C 0.395754 0.438031 0.001759 0.000330 -0.001366 0.000379 12 H 0.013403 -0.031140 0.000652 -0.000454 0.000491 0.000074 13 H 0.365280 -0.002693 0.000118 0.000107 0.000193 0.000015 14 H -0.002693 0.404790 0.002965 0.000096 -0.000414 0.000080 15 C 0.000118 0.002965 7.299985 0.406856 0.389073 0.561271 16 H 0.000107 0.000096 0.406856 0.409480 -0.023954 -0.005702 17 H 0.000193 -0.000414 0.389073 -0.023954 0.473070 -0.019031 18 H 0.000015 0.000080 0.561271 -0.005702 -0.019031 0.472199 19 O -0.001624 0.001948 0.048328 0.001856 0.029072 0.014841 20 O 0.005706 -0.000809 0.041903 0.003673 -0.005338 0.001455 21 H -0.000541 0.000006 -0.007982 -0.000317 -0.001388 -0.000154 22 O 0.005701 -0.002818 0.088368 0.019565 0.005176 0.006374 23 O -0.001632 -0.002333 0.005141 0.001298 0.000823 0.000006 19 20 21 22 23 1 H -0.001183 0.032716 0.002188 -0.000196 0.037192 2 C 0.036038 -0.066743 0.006501 -0.022333 -0.013408 3 H -0.004768 -0.009504 -0.000512 -0.003889 -0.014424 4 H 0.000425 -0.002682 0.004342 0.002252 0.000020 5 C -0.693014 -0.012820 -0.005706 -0.037324 0.007647 6 C 0.263211 -0.121283 0.025428 -0.182257 -0.142655 7 H 0.015887 -0.033222 -0.002849 -0.081206 0.002099 8 C 0.022652 0.023936 -0.000036 0.065444 -0.005440 9 H -0.015293 0.002084 0.000196 0.010488 0.002143 10 H 0.015898 -0.002603 -0.000327 0.013762 -0.003363 11 C 0.009461 -0.006689 0.000089 -0.004721 0.009166 12 H -0.001248 0.000627 0.000141 0.001226 0.009738 13 H -0.001624 0.005706 -0.000541 0.005701 -0.001632 14 H 0.001948 -0.000809 0.000006 -0.002818 -0.002333 15 C 0.048328 0.041903 -0.007982 0.088368 0.005141 16 H 0.001856 0.003673 -0.000317 0.019565 0.001298 17 H 0.029072 -0.005338 -0.001388 0.005176 0.000823 18 H 0.014841 0.001455 -0.000154 0.006374 0.000006 19 O 9.057990 -0.206607 0.034177 0.005596 -0.001764 20 O -0.206607 8.548207 0.144066 0.014260 0.003406 21 H 0.034177 0.144066 0.670049 -0.001654 -0.000155 22 O 0.005596 0.014260 -0.001654 8.670297 -0.271864 23 O -0.001764 0.003406 -0.000155 -0.271864 8.798516 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000376 -0.002946 -0.001922 0.002304 0.004583 -0.003482 2 C -0.002946 0.018777 -0.000341 0.000332 -0.021231 0.010121 3 H -0.001922 -0.000341 0.002443 -0.005017 -0.004858 0.011575 4 H 0.002304 0.000332 -0.005017 0.001450 0.004788 -0.002362 5 C 0.004583 -0.021231 -0.004858 0.004788 0.110038 -0.066731 6 C -0.003482 0.010121 0.011575 -0.002362 -0.066731 0.103163 7 H -0.000365 0.001141 -0.000537 0.000939 -0.020880 0.014335 8 C 0.001156 -0.003618 -0.001298 -0.000124 -0.001117 -0.091211 9 H -0.000072 0.000742 0.000124 -0.000034 -0.002290 0.025697 10 H 0.000137 0.000047 -0.000061 0.000157 -0.004881 0.006317 11 C -0.000241 0.000333 0.000348 -0.000138 0.001180 -0.025250 12 H 0.000019 0.000087 -0.000021 0.000026 0.000363 0.006698 13 H 0.000014 -0.000156 0.000009 -0.000036 0.002338 -0.003966 14 H -0.000024 -0.000175 0.000009 -0.000028 0.000215 -0.017578 15 C 0.000882 -0.002197 -0.005562 0.001678 0.011716 0.008385 16 H 0.000262 0.000308 -0.002143 0.000616 0.004929 0.000005 17 H -0.000202 0.000701 0.000441 -0.000467 0.002052 0.004831 18 H 0.000011 -0.000649 0.000231 -0.000782 -0.004695 0.001965 19 O -0.001017 0.003884 0.001017 -0.001306 0.000363 0.002239 20 O 0.000416 -0.000432 -0.000089 -0.000209 -0.000059 -0.000755 21 H -0.000016 0.000024 0.000005 -0.000028 -0.000024 0.000049 22 O -0.002267 0.002573 0.004614 -0.003375 -0.024330 0.007525 23 O 0.003236 -0.000390 -0.007313 0.001962 0.019623 -0.007379 7 8 9 10 11 12 1 H -0.000365 0.001156 -0.000072 0.000137 -0.000241 0.000019 2 C 0.001141 -0.003618 0.000742 0.000047 0.000333 0.000087 3 H -0.000537 -0.001298 0.000124 -0.000061 0.000348 -0.000021 4 H 0.000939 -0.000124 -0.000034 0.000157 -0.000138 0.000026 5 C -0.020880 -0.001117 -0.002290 -0.004881 0.001180 0.000363 6 C 0.014335 -0.091211 0.025697 0.006317 -0.025250 0.006698 7 H 0.035654 -0.019526 0.004534 0.001428 -0.004005 0.001737 8 C -0.019526 0.108584 -0.025248 -0.003434 0.018435 -0.003687 9 H 0.004534 -0.025248 0.008670 0.001581 -0.006010 0.001451 10 H 0.001428 -0.003434 0.001581 -0.013405 0.003692 -0.000106 11 C -0.004005 0.018435 -0.006010 0.003692 0.008090 -0.002173 12 H 0.001737 -0.003687 0.001451 -0.000106 -0.002173 0.001717 13 H -0.002974 0.001097 -0.000835 0.000457 0.000450 0.000003 14 H -0.002613 0.010619 -0.005321 0.000650 0.003603 -0.004036 15 C 0.000833 0.006124 -0.002090 0.006685 -0.001524 -0.000255 16 H 0.000041 0.002023 -0.000404 0.001800 -0.000369 -0.000003 17 H 0.000590 -0.001802 0.000639 0.002743 -0.000242 -0.000012 18 H 0.000216 0.000470 0.000040 -0.000309 0.000031 -0.000026 19 O 0.001331 -0.006309 0.002065 0.000599 -0.000118 0.000163 20 O -0.000594 0.001929 -0.000580 0.000201 -0.000039 -0.000040 21 H -0.000053 0.000029 -0.000020 -0.000038 0.000019 -0.000006 22 O -0.009122 0.022422 -0.003206 -0.007107 0.006092 -0.005069 23 O 0.001588 -0.010148 0.000436 0.000244 0.001700 0.001535 13 14 15 16 17 18 1 H 0.000014 -0.000024 0.000882 0.000262 -0.000202 0.000011 2 C -0.000156 -0.000175 -0.002197 0.000308 0.000701 -0.000649 3 H 0.000009 0.000009 -0.005562 -0.002143 0.000441 0.000231 4 H -0.000036 -0.000028 0.001678 0.000616 -0.000467 -0.000782 5 C 0.002338 0.000215 0.011716 0.004929 0.002052 -0.004695 6 C -0.003966 -0.017578 0.008385 0.000005 0.004831 0.001965 7 H -0.002974 -0.002613 0.000833 0.000041 0.000590 0.000216 8 C 0.001097 0.010619 0.006124 0.002023 -0.001802 0.000470 9 H -0.000835 -0.005321 -0.002090 -0.000404 0.000639 0.000040 10 H 0.000457 0.000650 0.006685 0.001800 0.002743 -0.000309 11 C 0.000450 0.003603 -0.001524 -0.000369 -0.000242 0.000031 12 H 0.000003 -0.004036 -0.000255 -0.000003 -0.000012 -0.000026 13 H 0.002981 -0.001082 -0.000236 -0.000069 -0.000022 0.000014 14 H -0.001082 0.012954 0.000559 0.000007 -0.000113 0.000055 15 C -0.000236 0.000559 -0.005281 0.000222 -0.010607 0.000671 16 H -0.000069 0.000007 0.000222 0.001230 -0.003904 -0.001013 17 H -0.000022 -0.000113 -0.010607 -0.003904 0.003441 0.001044 18 H 0.000014 0.000055 0.000671 -0.001013 0.001044 0.002111 19 O -0.000203 -0.000409 -0.005296 -0.001202 0.001000 0.000094 20 O 0.000162 0.000109 0.000248 0.000029 -0.000124 0.000056 21 H 0.000014 0.000014 0.000025 0.000027 0.000005 -0.000011 22 O 0.002264 0.004633 -0.006247 -0.004957 0.001019 0.000514 23 O -0.000466 -0.001209 0.000545 0.000844 -0.000573 -0.000112 19 20 21 22 23 1 H -0.001017 0.000416 -0.000016 -0.002267 0.003236 2 C 0.003884 -0.000432 0.000024 0.002573 -0.000390 3 H 0.001017 -0.000089 0.000005 0.004614 -0.007313 4 H -0.001306 -0.000209 -0.000028 -0.003375 0.001962 5 C 0.000363 -0.000059 -0.000024 -0.024330 0.019623 6 C 0.002239 -0.000755 0.000049 0.007525 -0.007379 7 H 0.001331 -0.000594 -0.000053 -0.009122 0.001588 8 C -0.006309 0.001929 0.000029 0.022422 -0.010148 9 H 0.002065 -0.000580 -0.000020 -0.003206 0.000436 10 H 0.000599 0.000201 -0.000038 -0.007107 0.000244 11 C -0.000118 -0.000039 0.000019 0.006092 0.001700 12 H 0.000163 -0.000040 -0.000006 -0.005069 0.001535 13 H -0.000203 0.000162 0.000014 0.002264 -0.000466 14 H -0.000409 0.000109 0.000014 0.004633 -0.001209 15 C -0.005296 0.000248 0.000025 -0.006247 0.000545 16 H -0.001202 0.000029 0.000027 -0.004957 0.000844 17 H 0.001000 -0.000124 0.000005 0.001019 -0.000573 18 H 0.000094 0.000056 -0.000011 0.000514 -0.000112 19 O 0.006958 -0.001163 -0.000039 0.001203 -0.001097 20 O -0.001163 0.000795 0.000076 0.000026 -0.000018 21 H -0.000039 0.000076 -0.000088 0.000008 0.000024 22 O 0.001203 0.000026 0.000008 0.475814 -0.172605 23 O -0.001097 -0.000018 0.000024 -0.172605 0.874312 Mulliken charges and spin densities: 1 2 1 H 0.269967 0.000845 2 C -1.543227 0.006937 3 H 0.259048 -0.008346 4 H 0.253593 0.000346 5 C 2.124845 0.011093 6 C 0.721558 -0.015808 7 H 0.549269 0.003697 8 C -0.687122 0.005363 9 H 0.321353 -0.000131 10 H 0.220012 -0.002605 11 C -1.128467 0.003862 12 H 0.257499 -0.001635 13 H 0.250603 -0.000242 14 H 0.269798 0.000837 15 C -1.340884 -0.000721 16 H 0.300698 -0.001721 17 H 0.278518 0.000438 18 H 0.194523 -0.000073 19 O -0.631880 0.002757 20 O -0.353740 -0.000055 21 H 0.134438 -0.000004 22 O -0.300244 0.290422 23 O -0.420156 0.704741 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.760619 -0.000217 5 C 2.124845 0.011093 6 C 1.270826 -0.012111 8 C -0.145757 0.002627 11 C -0.350567 0.002822 15 C -0.567145 -0.002076 19 O -0.631880 0.002757 20 O -0.219303 -0.000058 22 O -0.300244 0.290422 23 O -0.420156 0.704741 APT charges: 1 1 H 0.010593 2 C -0.056524 3 H 0.028650 4 H -0.007640 5 C 0.452064 6 C 0.287928 7 H 0.002162 8 C 0.040077 9 H 0.011460 10 H -0.013312 11 C 0.058091 12 H -0.003189 13 H -0.013600 14 H -0.021031 15 C -0.026292 16 H 0.023021 17 H 0.012943 18 H 0.002164 19 O -0.334928 20 O -0.304936 21 H 0.245724 22 O -0.298714 23 O -0.094711 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.024921 5 C 0.452064 6 C 0.290090 8 C 0.038225 11 C 0.020271 15 C 0.011835 19 O -0.334928 20 O -0.059212 22 O -0.298714 23 O -0.094711 Electronic spatial extent (au): = 1548.3394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8366 Y= -0.8675 Z= 0.5468 Tot= 2.1035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2672 YY= -67.6571 ZZ= -59.2927 XY= -5.6144 XZ= 3.7802 YZ= 1.6698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1385 YY= -6.2514 ZZ= 2.1130 XY= -5.6144 XZ= 3.7802 YZ= 1.6698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8036 YYY= -3.1628 ZZZ= -8.2636 XYY= -5.4329 XXY= -6.9879 XXZ= -11.9194 XZZ= -9.0010 YZZ= -2.1914 YYZ= 2.7327 XYZ= -2.6074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -930.3787 YYYY= -625.8855 ZZZZ= -365.1130 XXXY= 38.8071 XXXZ= 42.9010 YYYX= 5.4128 YYYZ= 5.2889 ZZZX= 19.3259 ZZZY= 6.5414 XXYY= -272.6098 XXZZ= -205.9480 YYZZ= -164.6502 XXYZ= 16.2673 YYXZ= 11.0335 ZZXY= 13.7449 N-N= 6.153647317528D+02 E-N=-2.488573771842D+03 KE= 5.340846835277D+02 Exact polarizability: 96.536 -0.984 94.328 -0.690 -2.201 91.579 Approx polarizability: 94.785 3.012 100.712 -0.148 -2.581 105.135 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00036 1.63125 0.58207 0.54413 2 C(13) 0.00037 0.41632 0.14855 0.13887 3 H(1) -0.00003 -0.12297 -0.04388 -0.04102 4 H(1) 0.00035 1.58590 0.56589 0.52900 5 C(13) 0.01297 14.58563 5.20452 4.86524 6 C(13) -0.01030 -11.57406 -4.12991 -3.86069 7 H(1) 0.00051 2.27315 0.81112 0.75824 8 C(13) 0.00528 5.93378 2.11732 1.97930 9 H(1) 0.00028 1.24633 0.44472 0.41573 10 H(1) -0.00012 -0.54497 -0.19446 -0.18178 11 C(13) -0.00049 -0.54606 -0.19485 -0.18215 12 H(1) -0.00002 -0.10532 -0.03758 -0.03513 13 H(1) 0.00013 0.60177 0.21473 0.20073 14 H(1) 0.00007 0.30871 0.11015 0.10297 15 C(13) -0.00022 -0.24700 -0.08814 -0.08239 16 H(1) 0.00006 0.24751 0.08832 0.08256 17 H(1) 0.00009 0.42285 0.15088 0.14105 18 H(1) -0.00003 -0.11392 -0.04065 -0.03800 19 O(17) 0.00003 -0.01835 -0.00655 -0.00612 20 O(17) -0.00011 0.06623 0.02363 0.02209 21 H(1) 0.00002 0.08067 0.02878 0.02691 22 O(17) 0.04183 -25.35936 -9.04885 -8.45897 23 O(17) 0.03966 -24.03962 -8.57793 -8.01875 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006813 -0.003884 -0.002929 2 Atom 0.009674 -0.005331 -0.004343 3 Atom 0.012968 -0.006683 -0.006286 4 Atom 0.004046 -0.001940 -0.002106 5 Atom 0.021360 -0.009852 -0.011508 6 Atom -0.000212 0.011786 -0.011574 7 Atom -0.006384 0.012539 -0.006154 8 Atom -0.008222 0.014109 -0.005887 9 Atom -0.002025 0.004520 -0.002495 10 Atom -0.004661 0.003627 0.001034 11 Atom -0.001863 0.005190 -0.003328 12 Atom 0.002241 0.002756 -0.004997 13 Atom -0.001948 0.004124 -0.002176 14 Atom -0.000633 0.002240 -0.001608 15 Atom 0.001326 -0.001043 -0.000283 16 Atom -0.000137 -0.004302 0.004440 17 Atom -0.000596 -0.000242 0.000839 18 Atom 0.001384 -0.001324 -0.000060 19 Atom 0.015621 -0.005434 -0.010187 20 Atom 0.000848 0.000555 -0.001403 21 Atom 0.000779 0.000067 -0.000846 22 Atom 1.122189 -0.346530 -0.775659 23 Atom 2.111781 -0.735457 -1.376323 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003265 0.004079 0.000593 2 Atom 0.002368 -0.000611 -0.000382 3 Atom -0.003413 -0.003717 -0.000590 4 Atom 0.000762 -0.000347 -0.000173 5 Atom 0.004091 -0.009502 -0.001420 6 Atom 0.008627 0.001523 -0.000735 7 Atom 0.009272 0.003967 0.008430 8 Atom -0.003914 0.001758 -0.009080 9 Atom 0.001316 -0.000113 -0.001509 10 Atom -0.000808 0.000773 -0.006671 11 Atom -0.003962 0.000655 -0.000320 12 Atom -0.007976 0.000427 -0.001156 13 Atom -0.002481 -0.000725 0.001440 14 Atom -0.002039 0.000356 -0.000819 15 Atom 0.003379 -0.004057 -0.002150 16 Atom 0.001250 -0.006469 -0.001525 17 Atom 0.001708 -0.002013 -0.002441 18 Atom 0.001052 -0.002291 -0.000723 19 Atom 0.012861 -0.000231 -0.000375 20 Atom 0.002812 -0.000065 0.000058 21 Atom 0.001632 0.000779 0.000508 22 Atom -0.909283 -0.388362 0.208451 23 Atom -1.671437 -0.687937 0.341070 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.732 -0.975 -0.911 -0.3843 0.7719 0.5064 1 H(1) Bbb -0.0040 -2.134 -0.761 -0.712 -0.1246 -0.5869 0.8000 Bcc 0.0091 4.866 1.736 1.623 0.9147 0.2444 0.3217 Baa -0.0058 -0.772 -0.276 -0.258 -0.1408 0.9693 0.2013 2 C(13) Bbb -0.0043 -0.579 -0.207 -0.193 0.0753 -0.1923 0.9784 Bcc 0.0101 1.351 0.482 0.451 0.9872 0.1529 -0.0459 Baa -0.0083 -4.418 -1.576 -1.474 0.2299 0.7293 0.6444 3 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 0.0262 -0.6666 0.7450 Bcc 0.0142 7.560 2.697 2.522 0.9729 -0.1543 -0.1723 Baa -0.0022 -1.183 -0.422 -0.395 -0.0250 0.5770 0.8164 4 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 -0.1360 0.8071 -0.5746 Bcc 0.0042 2.221 0.793 0.741 0.9904 0.1254 -0.0583 Baa -0.0141 -1.890 -0.674 -0.630 0.2491 0.0830 0.9649 5 C(13) Bbb -0.0104 -1.392 -0.497 -0.464 -0.1419 0.9887 -0.0484 Bcc 0.0245 3.281 1.171 1.095 0.9580 0.1249 -0.2581 Baa -0.0120 -1.606 -0.573 -0.536 -0.2021 0.1035 0.9739 6 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 0.8628 -0.4516 0.2270 Bcc 0.0163 2.187 0.780 0.729 0.4633 0.8862 0.0020 Baa -0.0104 -5.551 -1.981 -1.852 0.8815 -0.1989 -0.4283 7 H(1) Bbb -0.0093 -4.948 -1.765 -1.650 0.3047 -0.4533 0.8377 Bcc 0.0197 10.499 3.746 3.502 0.3607 0.8689 0.3389 Baa -0.0095 -1.273 -0.454 -0.425 -0.3645 0.2812 0.8877 8 C(13) Bbb -0.0088 -1.184 -0.423 -0.395 0.9175 0.2717 0.2906 Bcc 0.0183 2.457 0.877 0.820 -0.1594 0.9204 -0.3570 Baa -0.0028 -1.518 -0.542 -0.506 -0.2509 0.2371 0.9385 9 H(1) Bbb -0.0022 -1.189 -0.424 -0.397 0.9508 -0.1217 0.2850 Bcc 0.0051 2.707 0.966 0.903 0.1818 0.9638 -0.1949 Baa -0.0048 -2.546 -0.909 -0.849 0.9628 -0.1050 -0.2488 10 H(1) Bbb -0.0044 -2.370 -0.846 -0.791 0.2579 0.6308 0.7318 Bcc 0.0092 4.917 1.754 1.640 -0.0801 0.7688 -0.6344 Baa -0.0040 -0.535 -0.191 -0.178 0.7451 0.3009 -0.5953 11 C(13) Bbb -0.0030 -0.404 -0.144 -0.135 0.5254 0.2850 0.8017 Bcc 0.0070 0.939 0.335 0.313 -0.4109 0.9101 -0.0543 Baa -0.0058 -3.103 -1.107 -1.035 0.5694 0.6049 0.5567 12 H(1) Bbb -0.0047 -2.532 -0.903 -0.844 -0.4435 -0.3441 0.8276 Bcc 0.0106 5.635 2.011 1.880 -0.6922 0.7181 -0.0723 Baa -0.0029 -1.561 -0.557 -0.521 0.8790 0.2233 0.4213 13 H(1) Bbb -0.0024 -1.293 -0.461 -0.431 -0.3409 -0.3233 0.8827 Bcc 0.0053 2.854 1.018 0.952 -0.3334 0.9196 0.2081 Baa -0.0018 -0.959 -0.342 -0.320 0.3644 0.3582 0.8596 14 H(1) Bbb -0.0017 -0.884 -0.315 -0.295 0.8144 0.3251 -0.4807 Bcc 0.0035 1.843 0.658 0.615 -0.4517 0.8752 -0.1732 Baa -0.0039 -0.518 -0.185 -0.173 0.7136 -0.4404 0.5449 15 C(13) Bbb -0.0028 -0.382 -0.136 -0.127 -0.0082 0.7724 0.6351 Bcc 0.0067 0.900 0.321 0.300 0.7005 0.4576 -0.5476 Baa -0.0048 -2.562 -0.914 -0.855 0.7291 -0.5392 0.4215 16 H(1) Bbb -0.0045 -2.399 -0.856 -0.800 0.3749 0.8300 0.4130 Bcc 0.0093 4.961 1.770 1.655 -0.5725 -0.1431 0.8073 Baa -0.0022 -1.186 -0.423 -0.396 -0.2809 0.8319 0.4786 17 H(1) Bbb -0.0020 -1.075 -0.384 -0.359 0.8316 -0.0380 0.5541 Bcc 0.0042 2.262 0.807 0.754 -0.4791 -0.5536 0.6811 Baa -0.0018 -0.937 -0.334 -0.313 0.6249 -0.3783 0.6829 18 H(1) Bbb -0.0017 -0.881 -0.315 -0.294 0.0376 0.8883 0.4576 Bcc 0.0034 1.819 0.649 0.607 0.7798 0.2603 -0.5694 Baa -0.0116 0.837 0.299 0.279 -0.4201 0.8911 0.1716 19 O(17) Bbb -0.0101 0.734 0.262 0.245 0.0838 -0.1502 0.9851 Bcc 0.0217 -1.572 -0.561 -0.524 0.9036 0.4282 -0.0116 Baa -0.0021 0.154 0.055 0.051 -0.6837 0.7199 -0.1197 20 O(17) Bbb -0.0014 0.101 0.036 0.034 -0.0814 0.0879 0.9928 Bcc 0.0035 -0.255 -0.091 -0.085 0.7253 0.6885 -0.0015 Baa -0.0013 -0.690 -0.246 -0.230 0.6528 -0.6226 -0.4315 21 H(1) Bbb -0.0011 -0.570 -0.203 -0.190 0.0848 -0.5060 0.8584 Bcc 0.0024 1.260 0.449 0.420 0.7528 0.5969 0.2775 Baa -0.8612 62.313 22.235 20.785 0.0508 -0.2966 0.9537 22 O(17) Bbb -0.7758 56.138 20.031 18.725 0.4590 0.8550 0.2415 Bcc 1.6370 -118.451 -42.266 -39.511 0.8870 -0.4255 -0.1795 Baa -1.5298 110.698 39.500 36.925 -0.1717 -0.6710 0.7213 23 O(17) Bbb -1.4879 107.667 38.418 35.914 0.4139 0.6153 0.6709 Bcc 3.0178 -218.364 -77.918 -72.838 0.8940 -0.4138 -0.1721 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.2357 -3.9674 0.0006 0.0007 0.0008 4.9288 Low frequencies --- 49.7752 62.4681 85.6203 Diagonal vibrational polarizability: 24.7039972 46.1189674 38.9490060 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 -- 49.7636 62.4501 85.6174 Red. masses -- 4.7057 6.2903 2.5054 Frc consts -- 0.0069 0.0145 0.0108 IR Inten -- 3.2741 1.4561 0.4711 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.19 0.15 0.12 0.08 0.00 0.02 -0.01 -0.03 2 6 0.02 0.04 0.16 0.08 0.03 0.00 0.04 0.00 -0.03 3 1 -0.03 0.00 0.32 0.05 0.03 0.04 0.06 0.00 -0.05 4 1 0.01 -0.03 0.09 0.08 0.00 -0.03 0.04 0.03 -0.02 5 6 0.00 -0.04 0.05 0.07 0.01 -0.02 0.02 0.00 -0.03 6 6 0.00 -0.03 0.03 0.08 -0.04 0.01 0.01 -0.05 -0.05 7 1 -0.02 -0.14 0.05 0.08 -0.12 0.02 0.00 -0.03 -0.05 8 6 0.05 0.07 0.13 0.03 0.00 0.12 -0.02 -0.09 -0.08 9 1 0.10 0.04 0.20 -0.05 0.05 0.31 0.06 -0.14 -0.34 10 1 0.04 0.17 0.11 0.12 0.16 0.07 -0.22 -0.26 -0.01 11 6 0.07 0.08 0.16 -0.04 -0.24 0.08 0.13 0.13 0.13 12 1 0.02 0.11 0.09 0.04 -0.29 -0.12 0.09 0.17 0.46 13 1 0.10 -0.01 0.19 -0.13 -0.41 0.15 0.36 0.37 0.02 14 1 0.11 0.16 0.23 -0.07 -0.19 0.18 0.06 0.04 0.06 15 6 0.00 -0.19 0.06 0.05 0.00 -0.02 0.05 0.04 -0.03 16 1 0.07 -0.27 0.15 0.09 -0.04 0.00 0.14 -0.01 -0.05 17 1 -0.08 -0.27 -0.02 0.00 -0.03 -0.02 -0.03 0.01 -0.02 18 1 0.01 -0.12 0.07 0.06 0.05 -0.03 0.07 0.15 -0.02 19 8 0.00 -0.02 -0.08 0.05 0.03 -0.05 -0.03 0.01 0.02 20 8 -0.11 0.17 -0.12 0.03 0.07 -0.06 -0.14 0.01 0.02 21 1 -0.12 0.24 -0.04 0.04 0.13 -0.05 -0.15 0.06 0.08 22 8 -0.05 0.03 -0.11 0.14 -0.05 -0.07 0.05 -0.08 -0.02 23 8 0.03 -0.14 -0.23 -0.46 0.17 0.01 -0.09 0.02 0.04 4 5 6 A A A Frequencies -- 137.2757 186.3174 206.4238 Red. masses -- 3.7409 2.5171 1.4731 Frc consts -- 0.0415 0.0515 0.0370 IR Inten -- 1.1417 5.4660 1.6637 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.10 0.11 0.25 0.04 -0.04 0.18 0.03 -0.01 2 6 -0.01 0.11 0.12 0.14 0.05 -0.05 0.01 -0.04 -0.03 3 1 0.10 0.08 0.08 0.17 0.02 -0.01 -0.14 -0.02 0.08 4 1 0.01 0.19 0.22 0.11 0.12 -0.17 -0.02 -0.16 -0.19 5 6 -0.03 0.05 0.05 -0.01 0.00 0.02 0.01 0.00 0.03 6 6 -0.06 -0.01 -0.01 0.00 -0.08 0.08 0.02 0.01 0.06 7 1 -0.11 -0.01 -0.01 -0.01 -0.11 0.08 0.00 -0.01 0.06 8 6 -0.09 -0.07 -0.06 0.09 -0.02 0.05 0.02 -0.02 0.01 9 1 -0.08 -0.08 -0.24 0.16 -0.08 0.11 0.00 -0.01 -0.04 10 1 -0.19 -0.21 -0.01 0.17 0.01 0.03 0.05 -0.09 0.03 11 6 -0.03 0.04 0.03 0.04 0.13 -0.13 -0.01 -0.01 -0.05 12 1 0.01 0.01 0.33 -0.17 0.27 -0.40 0.18 -0.13 0.34 13 1 0.09 0.30 -0.06 -0.08 -0.07 -0.05 -0.05 0.44 -0.18 14 1 -0.12 -0.12 -0.09 0.30 0.35 -0.10 -0.18 -0.35 -0.35 15 6 0.00 -0.02 0.06 -0.10 0.03 0.01 -0.09 0.04 0.02 16 1 0.02 -0.05 0.08 -0.20 0.09 0.01 -0.25 0.15 0.01 17 1 -0.02 -0.05 0.01 -0.05 0.08 0.05 0.03 0.12 0.08 18 1 0.01 -0.01 0.08 -0.13 -0.06 -0.06 -0.13 -0.13 -0.05 19 8 -0.09 0.08 -0.02 -0.09 0.04 0.00 0.07 -0.03 0.02 20 8 0.31 -0.05 0.02 0.01 -0.01 0.02 0.00 0.07 -0.01 21 1 0.40 -0.04 -0.26 0.09 0.19 -0.11 -0.03 0.04 0.07 22 8 0.01 -0.04 -0.07 0.00 -0.08 0.03 0.02 0.02 0.00 23 8 -0.07 -0.06 -0.09 -0.08 -0.09 0.02 -0.03 -0.04 -0.04 7 8 9 A A A Frequencies -- 218.6208 239.8967 251.8626 Red. masses -- 1.0697 2.3069 1.1446 Frc consts -- 0.0301 0.0782 0.0428 IR Inten -- 2.1558 14.4223 39.1853 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.19 0.00 -0.02 0.02 0.02 0.20 0.20 0.03 2 6 0.01 -0.01 -0.02 -0.12 -0.06 0.01 -0.02 0.00 0.02 3 1 -0.24 0.01 0.25 -0.32 -0.02 0.11 -0.23 0.01 0.25 4 1 -0.04 -0.23 -0.31 -0.14 -0.26 -0.08 -0.06 -0.20 -0.18 5 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.03 7 1 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.02 -0.03 8 6 -0.01 0.00 0.00 -0.06 -0.06 -0.03 0.00 -0.01 -0.04 9 1 -0.01 0.00 -0.01 -0.03 -0.08 -0.12 -0.01 -0.01 -0.07 10 1 -0.01 -0.01 0.00 -0.11 -0.13 -0.01 -0.04 -0.03 -0.03 11 6 -0.02 0.00 -0.02 -0.02 0.04 0.01 0.03 -0.03 0.03 12 1 -0.01 0.00 -0.01 -0.24 0.19 -0.28 0.00 -0.02 -0.03 13 1 -0.04 0.03 -0.03 0.03 -0.30 0.11 0.09 -0.15 0.06 14 1 -0.02 -0.02 -0.05 0.18 0.34 0.22 0.03 0.04 0.14 15 6 0.02 0.01 0.00 0.00 0.10 0.02 0.02 0.01 -0.01 16 1 0.38 -0.25 0.05 -0.02 0.15 -0.06 -0.23 0.19 -0.06 17 1 -0.35 -0.16 -0.04 0.04 0.16 0.09 0.28 0.14 0.03 18 1 0.09 0.45 0.00 0.00 0.09 0.02 -0.03 -0.29 0.00 19 8 0.00 0.00 0.01 0.09 -0.03 0.01 -0.02 0.01 0.01 20 8 0.02 -0.02 0.02 0.07 0.16 -0.04 -0.01 -0.04 0.03 21 1 0.06 0.12 -0.04 -0.07 -0.29 0.12 0.17 0.57 -0.15 22 8 -0.03 0.01 0.01 0.07 -0.08 -0.01 -0.02 0.01 -0.01 23 8 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.02 0.00 10 11 12 A A A Frequencies -- 275.4136 281.6423 309.3420 Red. masses -- 1.8526 2.0817 2.1559 Frc consts -- 0.0828 0.0973 0.1216 IR Inten -- 22.7189 39.5848 0.8483 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.27 -0.05 0.24 0.14 0.01 0.04 0.19 0.02 2 6 -0.04 -0.08 -0.03 0.08 0.04 -0.01 -0.07 0.02 0.02 3 1 0.10 -0.06 -0.29 0.00 0.02 0.16 -0.25 0.03 0.20 4 1 0.00 0.05 0.20 0.05 -0.03 -0.18 -0.09 -0.17 -0.09 5 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.00 -0.05 6 6 -0.01 -0.04 0.02 0.00 -0.03 -0.02 -0.02 -0.04 -0.01 7 1 0.03 -0.03 0.02 0.02 0.01 -0.02 0.03 -0.11 0.00 8 6 0.02 -0.01 0.04 0.03 -0.02 -0.03 0.00 0.07 0.12 9 1 0.04 -0.02 0.08 0.03 -0.02 -0.04 0.04 0.04 0.33 10 1 0.06 0.02 0.02 0.02 -0.04 -0.03 0.11 0.27 0.06 11 6 0.00 0.00 -0.01 0.05 -0.06 0.02 -0.07 0.09 -0.01 12 1 0.04 -0.03 0.06 0.08 -0.08 0.03 -0.01 0.05 0.13 13 1 -0.03 0.10 -0.04 0.10 -0.08 0.02 -0.18 0.33 -0.07 14 1 -0.02 -0.07 -0.09 0.01 -0.06 0.06 -0.08 -0.07 -0.23 15 6 0.12 0.09 0.00 0.09 0.03 -0.01 0.13 0.01 -0.04 16 1 0.23 0.08 -0.14 -0.03 0.15 -0.11 0.06 0.10 -0.15 17 1 0.12 0.11 0.04 0.29 0.13 0.02 0.34 0.08 -0.06 18 1 0.17 0.19 0.10 0.09 -0.14 0.06 0.15 -0.14 0.10 19 8 -0.02 -0.02 -0.02 -0.06 0.03 0.00 -0.07 0.02 -0.04 20 8 0.03 0.08 -0.04 0.03 0.06 -0.01 -0.01 -0.05 -0.03 21 1 0.18 0.59 -0.19 -0.17 -0.73 0.14 -0.05 -0.24 -0.04 22 8 -0.11 0.00 0.05 -0.19 0.05 0.04 0.08 -0.10 -0.01 23 8 -0.03 -0.06 0.01 -0.03 -0.03 0.01 0.02 -0.01 0.05 13 14 15 A A A Frequencies -- 342.9651 368.1207 407.8749 Red. masses -- 3.0989 2.9330 3.9426 Frc consts -- 0.2148 0.2342 0.3864 IR Inten -- 3.3754 5.4961 1.7381 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.02 0.05 -0.14 0.38 0.15 -0.23 0.02 -0.05 2 6 -0.16 -0.02 0.06 0.01 0.13 0.19 -0.15 0.05 -0.04 3 1 -0.24 0.02 0.06 0.15 0.02 0.37 -0.33 0.14 -0.10 4 1 -0.14 -0.15 0.17 0.05 0.19 0.34 -0.13 -0.19 0.05 5 6 -0.05 0.00 0.00 0.02 -0.02 -0.05 0.04 0.12 -0.06 6 6 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.11 0.09 0.16 7 1 -0.01 -0.03 -0.02 0.04 -0.01 0.00 0.22 0.14 0.16 8 6 0.19 0.03 -0.03 0.01 -0.02 0.01 0.03 -0.10 0.03 9 1 0.22 0.00 0.13 0.01 -0.02 0.01 -0.03 -0.06 -0.26 10 1 0.24 0.15 -0.06 0.00 -0.02 0.01 0.01 -0.41 0.11 11 6 0.21 -0.10 -0.02 0.00 0.00 -0.01 0.04 -0.02 -0.02 12 1 0.34 -0.19 0.02 -0.01 0.00 -0.01 -0.04 0.03 -0.11 13 1 0.22 -0.09 -0.03 -0.02 0.02 -0.01 0.01 -0.09 0.00 14 1 0.07 -0.18 0.01 0.02 -0.01 -0.04 0.14 0.05 -0.01 15 6 -0.12 0.07 -0.01 -0.05 0.17 -0.07 0.06 -0.05 -0.05 16 1 -0.01 0.00 -0.01 0.00 0.20 -0.22 0.08 -0.10 0.06 17 1 -0.30 0.04 0.06 -0.15 0.26 0.14 0.11 -0.13 -0.22 18 1 -0.12 0.26 -0.09 -0.05 0.33 -0.17 0.08 -0.12 0.04 19 8 -0.15 0.05 -0.01 0.13 -0.09 -0.06 0.01 0.13 -0.06 20 8 0.02 0.03 0.00 -0.05 -0.13 -0.07 -0.06 -0.11 -0.01 21 1 0.01 -0.16 -0.08 -0.05 0.03 0.02 -0.06 -0.09 0.00 22 8 0.04 -0.04 -0.02 -0.05 -0.01 0.03 0.05 0.12 0.15 23 8 0.03 0.02 0.02 -0.02 -0.05 0.01 -0.08 -0.15 -0.07 16 17 18 A A A Frequencies -- 448.1115 514.8905 568.1336 Red. masses -- 4.0979 3.1393 4.1111 Frc consts -- 0.4848 0.4904 0.7818 IR Inten -- 1.6000 9.9878 2.5636 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.19 -0.08 0.22 -0.05 -0.04 -0.02 0.00 0.08 2 6 -0.08 0.13 -0.06 0.01 0.06 -0.07 0.09 -0.15 0.10 3 1 -0.08 0.13 -0.05 0.08 0.04 -0.09 0.10 -0.18 0.20 4 1 -0.06 0.10 0.04 -0.04 0.21 -0.28 0.11 -0.19 0.21 5 6 0.02 0.11 -0.10 -0.11 0.04 0.08 0.10 -0.12 -0.07 6 6 -0.03 -0.04 -0.12 -0.11 0.11 0.01 0.08 0.10 -0.08 7 1 0.00 -0.04 -0.12 -0.23 0.23 0.00 0.19 0.32 -0.09 8 6 0.02 0.06 -0.01 0.01 0.17 -0.13 -0.06 0.17 -0.11 9 1 0.09 0.01 0.24 0.04 0.14 0.02 -0.11 0.21 -0.04 10 1 0.08 0.31 -0.09 0.07 0.26 -0.16 -0.11 0.26 -0.12 11 6 0.03 0.00 0.00 0.06 -0.02 0.00 -0.07 0.04 0.02 12 1 0.10 -0.05 0.06 0.24 -0.14 0.02 0.03 -0.03 0.01 13 1 0.05 0.04 -0.01 0.21 -0.14 0.02 -0.02 -0.02 0.03 14 1 -0.06 -0.06 0.00 -0.19 -0.06 0.22 -0.21 0.01 0.11 15 6 -0.03 -0.10 -0.11 0.03 0.02 0.14 -0.01 -0.01 -0.16 16 1 -0.09 -0.19 0.18 0.11 0.02 0.03 -0.08 0.03 -0.16 17 1 -0.09 -0.25 -0.32 0.15 0.03 0.07 -0.14 0.04 0.02 18 1 -0.07 -0.22 -0.19 0.09 0.03 0.35 -0.06 0.04 -0.38 19 8 0.20 0.06 0.10 0.04 -0.07 -0.04 -0.12 0.01 0.05 20 8 0.03 0.08 0.14 -0.02 -0.06 -0.08 0.02 0.07 0.07 21 1 0.04 0.21 0.19 -0.02 0.02 -0.04 0.02 -0.05 -0.02 22 8 -0.12 -0.14 0.02 0.07 -0.06 0.07 0.10 0.03 0.13 23 8 -0.04 -0.12 0.07 -0.05 -0.13 0.02 -0.07 -0.15 -0.01 19 20 21 A A A Frequencies -- 587.6118 770.4341 800.1753 Red. masses -- 3.5966 1.4405 2.8833 Frc consts -- 0.7317 0.5038 1.0877 IR Inten -- 2.0858 2.0896 2.4515 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.35 0.07 -0.01 0.02 -0.02 -0.13 0.20 -0.11 2 6 0.06 -0.12 0.06 -0.01 0.02 -0.02 -0.07 0.12 -0.09 3 1 -0.25 0.08 -0.19 -0.01 0.02 -0.02 -0.08 0.12 -0.06 4 1 0.08 -0.46 0.11 -0.02 0.03 -0.02 -0.07 0.13 -0.06 5 6 0.20 0.09 0.08 0.01 0.00 0.00 0.06 -0.02 -0.03 6 6 0.03 -0.02 -0.09 0.01 -0.03 -0.06 0.19 -0.01 -0.16 7 1 -0.08 -0.04 -0.09 0.04 0.16 -0.08 0.38 0.03 -0.16 8 6 -0.03 0.04 -0.04 -0.04 -0.11 -0.04 0.03 0.03 0.03 9 1 -0.04 0.05 0.07 -0.10 -0.07 0.55 -0.01 0.06 -0.25 10 1 -0.05 0.19 -0.07 0.27 0.38 -0.20 -0.28 -0.06 0.09 11 6 -0.04 0.02 0.01 -0.01 -0.03 -0.01 -0.03 0.02 0.03 12 1 -0.03 0.01 0.04 -0.30 0.17 0.27 0.02 -0.02 -0.16 13 1 -0.01 0.03 0.00 0.31 0.12 -0.09 -0.35 0.05 0.06 14 1 -0.06 0.01 0.02 0.16 0.11 0.02 0.05 -0.05 -0.16 15 6 -0.02 0.04 0.15 0.00 0.01 0.04 0.01 0.02 0.19 16 1 -0.14 0.06 0.31 -0.02 0.00 0.08 -0.11 0.04 0.33 17 1 -0.17 0.04 0.25 -0.03 0.00 0.06 -0.11 0.02 0.28 18 1 -0.10 0.03 -0.14 -0.02 0.01 0.00 -0.05 -0.02 0.00 19 8 0.05 0.20 -0.10 -0.01 -0.02 0.01 -0.07 -0.12 0.04 20 8 -0.04 -0.10 -0.08 0.00 0.00 -0.01 0.01 0.01 -0.03 21 1 -0.06 -0.09 -0.03 0.00 0.00 -0.01 0.01 -0.01 -0.05 22 8 -0.10 -0.07 -0.03 0.03 0.08 0.05 -0.01 0.00 0.02 23 8 0.00 -0.03 0.04 -0.01 -0.01 -0.03 -0.01 -0.04 0.01 22 23 24 A A A Frequencies -- 895.6917 934.4449 940.5665 Red. masses -- 2.4290 2.0028 2.2278 Frc consts -- 1.1481 1.0304 1.1612 IR Inten -- 5.4639 5.6215 20.5347 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.04 0.02 -0.11 0.14 -0.06 0.16 -0.11 0.08 2 6 -0.04 -0.08 0.01 -0.02 0.02 -0.04 0.02 -0.08 0.06 3 1 0.26 -0.25 0.16 -0.01 0.00 0.04 0.12 -0.12 0.08 4 1 -0.08 0.28 -0.14 0.00 0.02 0.05 0.00 0.06 -0.04 5 6 -0.13 -0.11 -0.06 0.01 -0.05 -0.02 -0.04 0.11 0.02 6 6 0.06 0.04 -0.09 0.15 0.09 0.11 0.05 0.18 -0.05 7 1 0.17 0.11 -0.10 0.15 -0.16 0.13 0.01 0.15 -0.05 8 6 0.00 -0.02 0.03 0.03 0.04 -0.04 -0.03 -0.02 0.07 9 1 -0.04 0.01 0.00 -0.28 0.25 -0.03 -0.27 0.14 0.03 10 1 -0.12 0.04 0.03 0.39 -0.15 -0.04 -0.06 0.00 0.07 11 6 0.03 -0.02 0.02 -0.08 -0.01 -0.04 0.08 -0.07 0.00 12 1 -0.07 0.04 -0.06 -0.22 0.09 0.30 -0.19 0.12 -0.01 13 1 -0.15 0.08 0.01 0.42 -0.01 -0.10 -0.03 0.15 -0.05 14 1 0.22 -0.02 -0.18 -0.13 0.16 0.26 0.47 0.02 -0.27 15 6 -0.06 -0.05 0.08 -0.02 -0.02 0.02 0.00 0.08 -0.05 16 1 0.10 0.03 -0.38 0.04 0.00 -0.11 0.01 -0.06 0.28 17 1 0.09 0.12 0.27 0.03 0.04 0.09 0.04 -0.13 -0.43 18 1 0.04 0.16 0.35 0.01 0.06 0.11 -0.01 -0.15 0.07 19 8 0.09 0.16 -0.07 -0.01 0.00 -0.01 -0.03 -0.05 0.04 20 8 -0.01 0.00 0.07 0.00 0.01 0.02 0.00 -0.01 -0.05 21 1 -0.01 0.01 0.07 0.00 -0.01 0.00 0.00 0.00 -0.05 22 8 0.00 -0.01 0.01 -0.06 -0.10 -0.07 -0.04 -0.07 -0.04 23 8 -0.01 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 25 26 27 A A A Frequencies -- 955.0117 1002.3147 1015.5332 Red. masses -- 1.4580 2.3621 3.8014 Frc consts -- 0.7835 1.3982 2.3098 IR Inten -- 3.2103 4.9541 2.0157 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.39 -0.11 0.34 -0.33 0.16 -0.05 0.28 -0.09 2 6 0.03 -0.10 -0.06 -0.05 -0.03 0.10 -0.06 -0.02 -0.07 3 1 0.17 -0.28 0.36 0.13 -0.04 -0.10 0.20 -0.21 0.19 4 1 0.10 -0.04 0.27 -0.14 0.25 -0.30 -0.06 0.25 -0.02 5 6 -0.02 0.02 -0.08 -0.07 0.05 0.04 0.03 -0.09 -0.04 6 6 -0.02 -0.05 0.01 0.12 -0.07 -0.06 -0.08 0.04 0.06 7 1 0.05 -0.06 0.01 0.20 -0.06 -0.06 -0.07 -0.03 0.07 8 6 0.01 0.00 -0.01 0.11 -0.03 -0.05 -0.07 0.02 0.04 9 1 0.09 -0.05 -0.01 0.23 -0.11 -0.05 -0.13 0.06 0.02 10 1 0.04 -0.02 -0.01 0.19 -0.05 -0.06 -0.05 -0.03 0.05 11 6 -0.02 0.02 -0.01 -0.13 0.06 0.03 0.07 -0.02 -0.04 12 1 0.07 -0.04 0.01 0.01 -0.04 0.07 0.04 0.00 -0.01 13 1 0.03 -0.06 0.01 -0.05 -0.07 0.06 0.14 -0.01 -0.06 14 1 -0.16 0.00 0.10 -0.34 0.02 0.20 0.10 0.01 -0.03 15 6 -0.03 0.09 0.07 -0.04 0.03 -0.06 0.08 -0.07 0.02 16 1 0.03 -0.07 0.37 0.06 -0.05 -0.04 -0.14 0.08 0.00 17 1 0.06 -0.12 -0.32 0.07 -0.06 -0.28 -0.19 0.05 0.39 18 1 -0.01 -0.15 0.29 0.00 -0.03 0.12 -0.03 0.03 -0.48 19 8 0.01 0.02 0.01 0.01 0.04 0.11 0.01 0.13 0.26 20 8 0.00 0.00 -0.01 0.00 -0.03 -0.11 0.02 -0.05 -0.23 21 1 0.00 0.00 0.00 -0.02 0.04 0.01 -0.05 0.09 0.07 22 8 0.01 0.02 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1028.6702 1074.3250 1117.5948 Red. masses -- 1.4977 2.1628 1.9616 Frc consts -- 0.9338 1.4707 1.4435 IR Inten -- 1.4903 3.0816 8.2255 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.02 -0.06 -0.10 0.20 -0.08 -0.02 -0.06 0.01 2 6 0.09 0.05 -0.02 -0.01 -0.01 -0.05 0.04 0.00 0.01 3 1 -0.25 0.19 -0.07 0.03 -0.07 0.10 -0.06 0.05 -0.03 4 1 0.15 -0.38 0.24 0.02 0.04 0.07 0.06 -0.14 0.05 5 6 0.00 -0.01 0.01 0.03 -0.03 0.03 0.00 0.03 -0.06 6 6 0.02 -0.01 -0.01 -0.05 0.14 0.02 0.01 0.15 -0.05 7 1 -0.10 0.07 -0.02 -0.35 0.41 -0.02 0.20 0.26 -0.06 8 6 0.01 0.01 -0.03 0.17 -0.09 -0.07 -0.07 -0.13 0.10 9 1 -0.03 0.03 -0.01 0.35 -0.21 0.04 0.23 -0.33 0.24 10 1 -0.09 0.09 -0.03 0.21 -0.01 -0.10 0.12 -0.05 0.06 11 6 0.00 -0.02 0.03 -0.10 0.00 0.13 0.03 0.10 -0.07 12 1 -0.07 0.04 -0.04 -0.19 0.05 -0.02 0.43 -0.18 -0.07 13 1 -0.14 0.07 0.02 -0.41 0.10 0.14 0.12 -0.24 0.03 14 1 0.13 -0.02 -0.11 0.04 -0.04 -0.10 -0.39 -0.05 0.18 15 6 -0.10 -0.03 -0.02 0.04 -0.01 -0.01 -0.02 -0.03 0.03 16 1 0.17 -0.07 -0.38 -0.05 0.03 0.03 0.00 0.01 -0.10 17 1 0.21 0.05 -0.09 -0.06 0.01 0.09 0.02 0.05 0.14 18 1 0.04 0.09 0.48 -0.01 0.01 -0.19 0.01 0.08 0.07 19 8 0.00 0.01 0.10 -0.01 0.01 -0.01 -0.02 -0.02 0.02 20 8 0.01 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.01 0.04 0.03 0.00 -0.01 0.00 0.01 0.00 -0.02 22 8 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.02 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 31 32 33 A A A Frequencies -- 1157.4619 1201.1163 1240.8654 Red. masses -- 2.1932 2.3838 2.3824 Frc consts -- 1.7312 2.0263 2.1613 IR Inten -- 9.9434 20.1700 12.4396 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.17 -0.04 0.03 0.31 -0.07 0.06 -0.09 0.03 2 6 -0.07 -0.01 -0.03 -0.05 -0.07 -0.06 0.04 -0.05 0.01 3 1 0.11 -0.11 0.08 0.19 -0.25 0.22 0.08 -0.12 0.15 4 1 -0.08 0.26 -0.06 -0.02 0.25 0.09 0.09 -0.17 0.18 5 6 0.08 0.00 0.10 0.13 0.19 0.12 -0.11 0.24 -0.10 6 6 0.15 -0.03 0.13 -0.01 -0.01 -0.10 0.01 -0.03 0.07 7 1 -0.15 0.04 0.12 -0.36 -0.13 -0.10 0.41 -0.27 0.11 8 6 -0.12 -0.05 -0.10 0.03 0.01 0.08 0.00 0.00 -0.11 9 1 -0.12 -0.05 0.26 0.01 0.02 -0.11 -0.06 0.04 0.06 10 1 -0.24 0.46 -0.21 0.01 -0.15 0.12 0.13 0.10 -0.15 11 6 0.07 0.07 0.03 -0.02 -0.01 -0.04 0.02 0.00 0.07 12 1 0.28 -0.08 -0.26 -0.02 0.00 0.11 -0.03 0.03 -0.13 13 1 -0.26 -0.06 0.10 0.16 -0.03 -0.05 -0.22 0.06 0.07 14 1 -0.09 -0.13 -0.10 -0.04 0.06 0.09 0.07 -0.08 -0.12 15 6 -0.02 0.01 -0.05 -0.05 -0.09 -0.03 0.04 -0.10 0.04 16 1 0.07 -0.04 -0.06 0.06 0.00 -0.41 -0.16 0.12 -0.15 17 1 0.07 -0.01 -0.12 0.16 0.11 0.15 -0.07 0.09 0.41 18 1 0.01 -0.02 0.08 0.03 0.21 0.09 0.03 0.23 -0.19 19 8 -0.01 0.00 -0.02 -0.03 -0.04 -0.01 -0.01 -0.05 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 21 1 0.00 -0.02 -0.01 0.02 -0.05 -0.09 0.03 -0.01 -0.11 22 8 -0.04 -0.03 -0.02 0.01 0.06 -0.01 -0.01 -0.02 0.00 23 8 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1277.1377 1287.6678 1312.7885 Red. masses -- 6.0593 3.3769 1.3343 Frc consts -- 5.8230 3.2990 1.3548 IR Inten -- 4.9329 24.3279 2.3394 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.12 0.08 0.30 -0.11 0.12 -0.06 0.04 -0.02 2 6 -0.03 0.02 0.06 -0.09 0.00 0.08 0.01 0.00 -0.01 3 1 0.06 0.05 -0.16 0.22 -0.03 -0.21 -0.05 0.02 0.00 4 1 -0.07 0.03 -0.16 -0.15 0.16 -0.27 0.01 0.01 0.01 5 6 0.09 -0.06 -0.15 0.27 0.00 -0.22 -0.01 -0.03 0.05 6 6 -0.06 0.05 0.05 -0.13 0.03 0.05 -0.02 0.02 -0.08 7 1 0.04 -0.29 0.08 0.06 -0.16 0.07 -0.12 -0.36 -0.05 8 6 -0.04 -0.05 -0.07 -0.01 0.04 -0.03 -0.02 -0.03 -0.01 9 1 -0.13 0.00 0.17 0.14 -0.06 -0.01 -0.44 0.24 0.06 10 1 0.41 -0.12 -0.12 0.14 -0.08 -0.03 0.59 -0.28 -0.04 11 6 0.03 0.04 0.07 0.01 -0.03 0.03 0.03 0.06 0.05 12 1 0.11 -0.02 -0.20 -0.09 0.04 -0.03 0.16 -0.03 -0.17 13 1 -0.23 0.00 0.11 -0.06 0.08 0.00 -0.18 -0.06 0.11 14 1 0.01 -0.11 -0.14 0.12 -0.02 -0.07 -0.05 -0.11 -0.10 15 6 -0.04 0.02 0.03 -0.10 0.00 0.04 0.00 0.01 0.00 16 1 0.06 -0.07 0.11 0.15 -0.14 0.02 0.03 -0.01 -0.01 17 1 0.07 0.04 0.00 0.24 0.13 0.04 0.02 -0.02 -0.07 18 1 0.00 -0.01 0.17 0.02 0.09 0.43 -0.02 -0.02 -0.06 19 8 -0.01 -0.01 0.02 -0.03 -0.03 0.03 0.00 0.01 -0.01 20 8 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 -0.03 0.03 -0.05 -0.13 -0.01 0.01 0.04 22 8 0.05 0.24 -0.31 -0.01 -0.08 0.09 0.01 -0.01 0.07 23 8 -0.04 -0.21 0.30 0.01 0.07 -0.09 0.00 0.02 -0.04 37 38 39 A A A Frequencies -- 1345.6509 1361.6573 1398.0649 Red. masses -- 1.3554 1.2701 1.1289 Frc consts -- 1.4460 1.3874 1.3001 IR Inten -- 3.1603 12.3236 58.9058 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.09 -0.04 0.02 0.07 -0.02 -0.05 0.00 -0.01 2 6 0.01 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.00 3 1 -0.09 0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 0.01 4 1 0.01 0.08 0.05 0.00 0.07 0.04 0.00 -0.02 -0.03 5 6 0.01 -0.03 0.10 0.04 0.01 0.07 -0.01 -0.02 0.01 6 6 -0.01 0.06 -0.02 -0.08 -0.08 0.02 0.01 -0.01 0.00 7 1 0.43 -0.42 0.05 0.62 0.63 -0.03 -0.01 0.07 -0.01 8 6 -0.09 0.06 -0.03 0.00 0.02 0.00 -0.02 0.01 0.00 9 1 0.55 -0.36 0.02 -0.18 0.14 0.01 0.02 -0.02 -0.01 10 1 0.15 -0.05 -0.04 0.18 -0.17 0.02 0.06 -0.03 0.00 11 6 -0.01 -0.05 0.03 0.02 0.01 0.01 0.00 0.00 0.00 12 1 -0.07 0.00 -0.07 0.00 0.01 -0.03 0.01 0.00 -0.01 13 1 0.08 0.10 -0.04 -0.06 0.00 0.02 0.01 0.01 0.00 14 1 0.18 0.00 -0.10 -0.01 -0.03 -0.01 0.01 0.00 -0.01 15 6 -0.01 0.01 0.00 -0.02 0.00 0.01 0.00 0.01 0.02 16 1 0.06 0.00 -0.10 0.08 -0.02 -0.13 0.07 0.01 -0.10 17 1 0.05 -0.04 -0.13 0.09 -0.02 -0.11 0.01 -0.05 -0.09 18 1 -0.03 -0.02 -0.09 -0.04 0.00 -0.07 -0.04 -0.06 -0.11 19 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.05 0.01 0.04 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.02 0.02 21 1 -0.01 0.01 0.06 -0.02 0.02 0.08 0.16 -0.27 -0.91 22 8 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1411.3928 1415.7021 1426.2731 Red. masses -- 1.3270 1.5036 1.2664 Frc consts -- 1.5574 1.7755 1.5179 IR Inten -- 13.3758 6.5290 5.2592 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.26 0.01 0.20 -0.28 0.00 0.01 0.01 0.00 2 6 -0.04 0.06 -0.04 -0.05 0.07 -0.06 0.00 0.00 0.00 3 1 0.23 -0.14 0.22 0.23 -0.15 0.26 0.01 0.00 -0.02 4 1 0.02 -0.26 0.15 0.04 -0.26 0.25 0.00 -0.01 -0.01 5 6 -0.01 -0.01 0.02 0.03 -0.04 0.07 0.00 0.01 -0.01 6 6 0.05 -0.05 0.00 -0.08 0.07 -0.02 -0.01 0.00 0.01 7 1 -0.17 0.27 -0.04 0.39 -0.33 0.04 0.02 0.00 0.01 8 6 -0.07 0.06 0.00 0.08 -0.07 -0.01 0.04 -0.02 0.00 9 1 0.16 -0.10 0.01 -0.19 0.11 0.02 -0.10 0.07 -0.03 10 1 0.31 -0.23 0.02 -0.32 0.22 -0.02 -0.10 0.10 -0.02 11 6 -0.01 -0.01 0.03 0.00 0.02 -0.02 -0.13 0.03 0.05 12 1 0.08 -0.07 -0.14 -0.02 0.02 0.11 0.41 -0.31 -0.22 13 1 0.12 0.07 -0.02 -0.04 -0.11 0.03 0.55 -0.08 -0.01 14 1 0.14 0.01 -0.10 -0.09 -0.01 0.02 0.37 0.08 -0.38 15 6 0.01 -0.01 -0.08 -0.01 0.01 -0.05 0.00 0.00 0.03 16 1 -0.11 -0.09 0.33 0.04 -0.09 0.11 0.03 0.03 -0.11 17 1 -0.05 0.16 0.26 0.00 0.08 0.07 0.00 -0.05 -0.08 18 1 0.09 0.04 0.26 0.02 -0.06 0.11 -0.03 -0.02 -0.07 19 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.03 0.02 -0.04 -0.12 0.00 0.01 0.03 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1430.0131 1487.5125 1490.7612 Red. masses -- 1.2641 1.0640 1.0589 Frc consts -- 1.5230 1.3872 1.3865 IR Inten -- 8.5920 3.0867 0.9846 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.26 -0.03 0.03 -0.17 0.01 0.18 0.24 0.01 2 6 0.04 -0.06 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.01 3 1 -0.32 0.15 -0.16 -0.22 0.03 0.18 0.14 0.02 -0.26 4 1 0.00 0.33 -0.10 0.03 0.21 0.10 0.01 -0.14 0.10 5 6 -0.01 0.00 0.04 -0.01 0.02 -0.02 0.01 -0.01 0.02 6 6 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 7 1 0.21 -0.04 0.01 -0.06 -0.01 0.00 0.03 -0.03 0.00 8 6 0.03 -0.01 -0.01 0.02 0.02 -0.04 0.02 0.02 -0.04 9 1 -0.06 0.04 0.01 0.00 0.02 0.44 -0.01 0.02 0.44 10 1 -0.07 0.03 -0.01 -0.24 -0.35 0.10 -0.23 -0.35 0.10 11 6 -0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 12 1 0.04 -0.03 -0.01 0.01 -0.01 -0.11 -0.01 0.01 -0.10 13 1 0.06 -0.03 0.01 0.03 0.12 -0.04 0.03 0.08 -0.03 14 1 0.03 0.00 -0.05 -0.03 0.02 0.06 -0.05 -0.01 0.04 15 6 0.01 -0.02 -0.11 -0.02 0.03 0.00 0.03 -0.01 0.00 16 1 -0.15 -0.11 0.41 0.37 -0.22 -0.04 -0.30 0.25 -0.12 17 1 -0.04 0.22 0.33 0.00 0.14 0.20 -0.28 -0.20 -0.13 18 1 0.13 0.08 0.35 -0.10 -0.35 -0.13 0.09 0.07 0.24 19 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.06 -0.17 0.00 0.01 0.02 0.00 -0.02 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1497.3550 1506.8365 1507.3776 Red. masses -- 1.0522 1.0559 1.0451 Frc consts -- 1.3900 1.4125 1.3991 IR Inten -- 1.3036 5.9541 7.3541 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 0.00 0.04 0.08 0.40 0.00 0.06 0.14 0.00 2 6 -0.02 -0.02 -0.03 -0.02 -0.01 0.03 -0.01 0.00 0.01 3 1 -0.29 0.11 -0.05 0.31 0.00 -0.40 0.09 0.01 -0.14 4 1 0.09 0.25 0.48 -0.01 -0.32 -0.04 0.00 -0.10 0.03 5 6 0.01 -0.01 -0.02 -0.03 0.02 0.02 -0.01 0.00 0.01 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 7 1 -0.05 0.03 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 8 6 -0.02 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.03 0.00 9 1 0.01 -0.02 -0.24 0.04 -0.02 -0.06 -0.07 0.02 -0.09 10 1 0.17 0.16 -0.06 0.04 0.03 -0.01 0.07 0.11 -0.04 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 12 1 -0.01 0.01 0.05 -0.08 0.07 0.09 0.30 -0.23 -0.11 13 1 -0.02 -0.05 0.02 0.04 -0.19 0.06 -0.22 0.51 -0.15 14 1 0.01 -0.02 -0.03 -0.02 -0.11 -0.15 0.15 0.40 0.46 15 6 0.02 0.02 0.00 -0.01 0.02 -0.02 0.00 0.01 -0.01 16 1 0.01 0.08 -0.16 0.32 -0.20 -0.02 0.07 -0.05 0.01 17 1 -0.32 -0.10 0.05 -0.08 0.13 0.24 -0.01 0.04 0.06 18 1 0.01 -0.25 0.16 -0.07 -0.36 -0.07 -0.02 -0.08 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1512.3003 1523.1079 3052.2992 Red. masses -- 1.0543 1.0575 1.0361 Frc consts -- 1.4207 1.4455 5.6870 IR Inten -- 6.8871 5.3653 23.7958 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 0.39 0.16 0.03 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.02 0.00 0.01 -0.07 0.08 -0.22 0.00 0.01 0.00 4 1 0.00 0.02 0.02 0.06 0.00 0.36 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.01 0.15 0.00 0.00 0.07 0.01 0.01 0.00 10 1 0.00 -0.15 0.01 -0.07 -0.05 0.03 0.00 -0.01 -0.04 11 6 -0.02 0.02 -0.04 0.00 0.00 0.00 0.04 -0.01 -0.03 12 1 0.25 -0.16 0.62 -0.02 0.02 -0.03 -0.30 -0.47 0.00 13 1 -0.35 -0.34 0.13 0.04 -0.01 0.00 0.09 0.19 0.61 14 1 0.38 0.26 -0.06 -0.03 -0.03 -0.02 -0.26 0.37 -0.26 15 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 16 1 -0.02 0.01 0.01 0.00 -0.12 0.25 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.51 0.13 -0.11 0.00 0.00 0.00 18 1 0.00 0.03 0.00 -0.04 0.37 -0.30 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3061.0618 3065.7785 3069.5066 Red. masses -- 1.0370 1.0547 1.0439 Frc consts -- 5.7248 5.8405 5.7947 IR Inten -- 13.1441 1.7072 22.9775 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.05 0.51 -0.01 0.00 0.06 -0.01 0.01 0.09 2 6 -0.04 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 -0.17 -0.40 -0.14 -0.02 -0.05 -0.02 -0.03 -0.06 -0.02 4 1 0.67 0.03 -0.16 0.08 0.00 -0.02 0.10 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 0.04 8 6 0.00 0.00 0.00 0.01 0.01 -0.06 -0.01 -0.01 0.04 9 1 0.00 0.00 0.00 -0.21 -0.32 -0.02 0.15 0.24 0.01 10 1 0.00 0.00 -0.01 0.10 0.18 0.68 -0.07 -0.12 -0.45 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 13 1 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.01 0.03 14 1 0.00 0.01 0.00 -0.04 0.07 -0.04 0.03 -0.05 0.03 15 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 0.04 16 1 0.06 0.09 0.03 -0.16 -0.24 -0.09 -0.25 -0.38 -0.14 17 1 0.03 -0.08 0.04 -0.11 0.27 -0.15 -0.15 0.35 -0.20 18 1 -0.12 0.02 0.03 0.31 -0.05 -0.07 0.49 -0.07 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3111.2661 3122.7662 3130.2970 Red. masses -- 1.0977 1.0906 1.0997 Frc consts -- 6.2607 6.2663 6.3489 IR Inten -- 1.2340 3.0940 24.0989 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 -0.01 -0.07 0.00 0.00 0.03 7 1 0.01 -0.03 -0.28 -0.03 0.09 0.84 0.01 -0.04 -0.39 8 6 -0.03 -0.05 -0.03 0.00 0.00 0.00 0.01 0.02 0.02 9 1 0.38 0.58 0.01 -0.01 -0.01 0.00 -0.11 -0.18 0.00 10 1 0.04 0.07 0.30 0.01 0.00 0.01 -0.04 -0.06 -0.25 11 6 0.02 0.04 0.03 0.02 0.01 0.04 0.03 -0.04 0.06 12 1 -0.24 -0.36 0.01 -0.12 -0.18 0.01 0.08 0.11 0.01 13 1 -0.05 -0.11 -0.36 -0.05 -0.12 -0.37 -0.05 -0.15 -0.42 14 1 0.00 0.02 0.00 -0.13 0.19 -0.12 -0.36 0.50 -0.34 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 0.02 18 1 -0.03 0.00 0.01 -0.01 0.00 0.00 0.04 -0.01 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.8927 3139.3235 3147.4440 Red. masses -- 1.1017 1.1016 1.1027 Frc consts -- 6.3789 6.3965 6.4361 IR Inten -- 24.0788 8.6338 21.2018 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.06 -0.05 -0.55 0.02 -0.02 -0.20 2 6 0.00 0.00 0.00 -0.07 -0.03 0.05 -0.01 0.00 0.02 3 1 0.00 -0.01 0.00 0.14 0.37 0.13 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.66 0.02 -0.15 0.15 0.00 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.17 0.00 -0.01 -0.05 0.00 0.00 0.02 8 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.27 0.41 0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 10 1 0.03 0.06 0.25 0.00 -0.01 -0.02 0.01 0.01 0.04 11 6 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.37 0.54 0.00 0.00 0.00 0.00 0.01 0.02 0.00 13 1 0.03 0.06 0.25 0.00 -0.01 -0.02 0.00 0.01 0.02 14 1 -0.20 0.27 -0.19 -0.01 0.01 -0.01 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.09 0.00 -0.01 16 1 0.00 0.00 0.00 -0.08 -0.12 -0.05 0.23 0.37 0.14 17 1 -0.01 0.04 -0.02 -0.01 0.03 -0.02 0.11 -0.30 0.17 18 1 -0.06 0.01 0.01 -0.16 0.03 0.04 0.73 -0.11 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3152.6161 3154.8089 3833.4110 Red. masses -- 1.1021 1.1023 1.0685 Frc consts -- 6.4540 6.4639 9.2513 IR Inten -- 9.3431 10.5123 40.8685 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.04 0.56 -0.03 0.01 0.21 0.00 0.00 0.00 2 6 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 0.00 0.00 0.00 3 1 0.26 0.62 0.20 0.13 0.31 0.10 0.00 0.00 0.00 4 1 0.04 -0.01 -0.02 0.06 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.04 -0.01 -0.01 -0.08 0.01 0.00 0.00 0.00 16 1 -0.12 -0.16 -0.07 0.33 0.49 0.20 0.00 0.00 0.00 17 1 0.12 -0.28 0.17 -0.23 0.53 -0.31 0.00 0.00 0.00 18 1 0.09 -0.01 -0.02 -0.01 -0.02 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 -0.06 0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.19 0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1193.996391673.766822055.83003 X 0.98764 -0.15670 -0.00212 Y 0.15671 0.98763 0.00524 Z 0.00128 -0.00551 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07254 0.05175 0.04213 Rotational constants (GHZ): 1.51151 1.07825 0.87786 Zero-point vibrational energy 508673.7 (Joules/Mol) 121.57594 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.60 89.85 123.18 197.51 268.07 (Kelvin) 297.00 314.55 345.16 362.37 396.26 405.22 445.07 493.45 529.64 586.84 644.73 740.81 817.42 845.44 1108.48 1151.27 1288.70 1344.46 1353.26 1374.05 1442.11 1461.12 1480.03 1545.71 1607.97 1665.33 1728.14 1785.33 1837.51 1852.66 1888.81 1936.09 1959.12 2011.50 2030.68 2036.88 2052.09 2057.47 2140.20 2144.87 2154.36 2168.00 2168.78 2175.86 2191.41 4391.57 4404.18 4410.97 4416.33 4476.41 4492.96 4503.79 4510.41 4516.78 4528.46 4535.91 4539.06 5515.42 Zero-point correction= 0.193744 (Hartree/Particle) Thermal correction to Energy= 0.206125 Thermal correction to Enthalpy= 0.207069 Thermal correction to Gibbs Free Energy= 0.155024 Sum of electronic and zero-point Energies= -536.989330 Sum of electronic and thermal Energies= -536.976949 Sum of electronic and thermal Enthalpies= -536.976005 Sum of electronic and thermal Free Energies= -537.028050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.345 44.411 109.538 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.798 Vibrational 127.568 38.450 37.454 Vibration 1 0.595 1.978 4.827 Vibration 2 0.597 1.972 4.378 Vibration 3 0.601 1.959 3.758 Vibration 4 0.614 1.916 2.842 Vibration 5 0.632 1.859 2.264 Vibration 6 0.641 1.831 2.075 Vibration 7 0.646 1.813 1.970 Vibration 8 0.657 1.779 1.804 Vibration 9 0.664 1.760 1.718 Vibration 10 0.677 1.719 1.562 Vibration 11 0.681 1.708 1.524 Vibration 12 0.699 1.656 1.366 Vibration 13 0.722 1.590 1.198 Vibration 14 0.741 1.538 1.088 Vibration 15 0.772 1.453 0.934 Vibration 16 0.807 1.365 0.802 Vibration 17 0.870 1.217 0.622 Vibration 18 0.924 1.100 0.508 Vibration 19 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.494307D-71 -71.306003 -164.188140 Total V=0 0.645173D+18 17.809676 41.008295 Vib (Bot) 0.476088D-85 -85.322313 -196.461885 Vib (Bot) 1 0.415419D+01 0.618487 1.424118 Vib (Bot) 2 0.330572D+01 0.519266 1.195655 Vib (Bot) 3 0.240323D+01 0.380795 0.876814 Vib (Bot) 4 0.148230D+01 0.170936 0.393595 Vib (Bot) 5 0.107562D+01 0.031657 0.072894 Vib (Bot) 6 0.963546D+00 -0.016128 -0.037135 Vib (Bot) 7 0.905302D+00 -0.043207 -0.099487 Vib (Bot) 8 0.817394D+00 -0.087569 -0.201634 Vib (Bot) 9 0.774228D+00 -0.111131 -0.255889 Vib (Bot) 10 0.699762D+00 -0.155050 -0.357015 Vib (Bot) 11 0.682053D+00 -0.166182 -0.382648 Vib (Bot) 12 0.611508D+00 -0.213598 -0.491827 Vib (Bot) 13 0.540393D+00 -0.267290 -0.615458 Vib (Bot) 14 0.495197D+00 -0.305222 -0.702800 Vib (Bot) 15 0.434454D+00 -0.362056 -0.833664 Vib (Bot) 16 0.383275D+00 -0.416490 -0.959003 Vib (Bot) 17 0.314958D+00 -0.501748 -1.155316 Vib (Bot) 18 0.271396D+00 -0.566397 -1.304177 Vib (Bot) 19 0.257345D+00 -0.589484 -1.357338 Vib (V=0) 0.621394D+04 3.793367 8.734550 Vib (V=0) 1 0.468418D+01 0.670633 1.544190 Vib (V=0) 2 0.384332D+01 0.584707 1.346337 Vib (V=0) 3 0.295469D+01 0.470512 1.083395 Vib (V=0) 4 0.206436D+01 0.314785 0.724819 Vib (V=0) 5 0.168615D+01 0.226896 0.522447 Vib (V=0) 6 0.158555D+01 0.200180 0.460932 Vib (V=0) 7 0.153420D+01 0.185882 0.428010 Vib (V=0) 8 0.145819D+01 0.163815 0.377198 Vib (V=0) 9 0.142164D+01 0.152791 0.351814 Vib (V=0) 10 0.136004D+01 0.133551 0.307513 Vib (V=0) 11 0.134569D+01 0.128946 0.296909 Vib (V=0) 12 0.128990D+01 0.110556 0.254565 Vib (V=0) 13 0.123622D+01 0.092097 0.212061 Vib (V=0) 14 0.120372D+01 0.080525 0.185416 Vib (V=0) 15 0.116238D+01 0.065349 0.150472 Vib (V=0) 16 0.113000D+01 0.053078 0.122217 Vib (V=0) 17 0.109093D+01 0.037797 0.087031 Vib (V=0) 18 0.106891D+01 0.028940 0.066637 Vib (V=0) 19 0.106234D+01 0.026264 0.060474 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.725586D+06 5.860689 13.494735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003754 0.000002286 -0.000007989 2 6 -0.000002022 -0.000003494 0.000009377 3 1 0.000003726 0.000003931 -0.000003942 4 1 -0.000002309 0.000000726 0.000000351 5 6 -0.000001830 -0.000010757 0.000010372 6 6 -0.000000305 -0.000000441 -0.000010156 7 1 0.000002015 0.000002427 -0.000001575 8 6 0.000002022 -0.000002528 0.000000577 9 1 -0.000000285 -0.000001174 0.000000238 10 1 0.000001014 0.000000489 0.000002543 11 6 -0.000002081 0.000001525 -0.000000226 12 1 0.000002152 0.000002700 0.000000075 13 1 0.000000159 -0.000000867 -0.000002776 14 1 0.000002189 -0.000002398 0.000001882 15 6 0.000004738 0.000001756 0.000000000 16 1 -0.000000188 0.000000986 -0.000000578 17 1 -0.000000422 -0.000002743 0.000001420 18 1 -0.000004162 -0.000002413 -0.000000056 19 8 -0.000000673 0.000004612 -0.000017543 20 8 0.000010826 0.000001033 0.000020528 21 1 -0.000013700 0.000001417 -0.000008400 22 8 -0.000002935 -0.000004191 0.000022828 23 8 -0.000001681 0.000007119 -0.000016950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022828 RMS 0.000006278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018011 RMS 0.000003936 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 --- 0.00168 0.00203 0.00236 0.00267 0.00329 Eigenvalues --- 0.00442 0.00804 0.01482 0.03444 0.03736 Eigenvalues --- 0.03853 0.04332 0.04435 0.04521 0.04551 Eigenvalues --- 0.04572 0.04588 0.04693 0.05574 0.06783 Eigenvalues --- 0.06928 0.07249 0.07858 0.10579 0.12213 Eigenvalues --- 0.12316 0.12624 0.13422 0.13917 0.14053 Eigenvalues --- 0.14478 0.15190 0.15977 0.17241 0.18094 Eigenvalues --- 0.18802 0.19044 0.20830 0.21161 0.24969 Eigenvalues --- 0.26548 0.27689 0.29064 0.29789 0.31150 Eigenvalues --- 0.32113 0.33661 0.33705 0.33893 0.34083 Eigenvalues --- 0.34115 0.34404 0.34550 0.34614 0.34642 Eigenvalues --- 0.34787 0.34841 0.35055 0.35133 0.35522 Eigenvalues --- 0.45008 0.52683 0.53839 Angle between quadratic step and forces= 77.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014322 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05694 0.00001 0.00000 0.00003 0.00003 2.05696 R2 2.05626 0.00000 0.00000 0.00001 0.00001 2.05627 R3 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R4 2.87733 0.00000 0.00000 0.00001 0.00001 2.87734 R5 2.92162 0.00000 0.00000 0.00002 0.00002 2.92164 R6 2.87596 0.00000 0.00000 -0.00001 -0.00001 2.87596 R7 2.71158 0.00000 0.00000 -0.00002 -0.00002 2.71156 R8 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R9 2.86557 0.00001 0.00000 0.00002 0.00002 2.86558 R10 2.75078 0.00000 0.00000 0.00002 0.00002 2.75079 R11 2.05943 0.00000 0.00000 0.00001 0.00001 2.05944 R12 2.06279 0.00000 0.00000 0.00001 0.00001 2.06280 R13 2.87785 0.00000 0.00000 0.00001 0.00001 2.87786 R14 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R15 2.06111 0.00000 0.00000 0.00001 0.00001 2.06111 R16 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R17 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R18 2.05644 0.00000 0.00000 0.00001 0.00001 2.05645 R19 2.05749 0.00000 0.00000 0.00001 0.00001 2.05750 R20 2.69227 -0.00001 0.00000 -0.00005 -0.00005 2.69221 R21 1.81815 0.00002 0.00000 0.00003 0.00003 1.81818 R22 2.45992 0.00002 0.00000 0.00004 0.00004 2.45996 A1 1.88192 0.00000 0.00000 -0.00007 -0.00007 1.88185 A2 1.90846 0.00000 0.00000 0.00001 0.00001 1.90847 A3 1.94571 0.00000 0.00000 -0.00002 -0.00002 1.94568 A4 1.88985 0.00000 0.00000 0.00002 0.00002 1.88988 A5 1.92902 0.00000 0.00000 0.00003 0.00003 1.92905 A6 1.90788 0.00000 0.00000 0.00003 0.00003 1.90791 A7 1.94190 -0.00001 0.00000 -0.00005 -0.00005 1.94185 A8 1.93761 0.00000 0.00000 0.00001 0.00001 1.93762 A9 1.93505 0.00000 0.00000 -0.00002 -0.00002 1.93503 A10 1.96339 0.00000 0.00000 0.00001 0.00001 1.96340 A11 1.88710 0.00001 0.00000 0.00005 0.00005 1.88715 A12 1.79298 0.00000 0.00000 0.00001 0.00001 1.79299 A13 1.89859 0.00000 0.00000 0.00002 0.00002 1.89861 A14 2.01248 0.00001 0.00000 0.00002 0.00002 2.01250 A15 1.88861 -0.00001 0.00000 -0.00004 -0.00004 1.88857 A16 1.93816 0.00000 0.00000 0.00002 0.00002 1.93817 A17 1.85129 0.00000 0.00000 -0.00002 -0.00002 1.85127 A18 1.86709 0.00000 0.00000 -0.00001 -0.00001 1.86708 A19 1.87764 0.00000 0.00000 0.00001 0.00001 1.87765 A20 1.90348 0.00000 0.00000 -0.00001 -0.00001 1.90347 A21 1.96294 0.00000 0.00000 0.00000 0.00000 1.96293 A22 1.86769 0.00000 0.00000 0.00000 0.00000 1.86769 A23 1.92802 0.00000 0.00000 0.00000 0.00000 1.92802 A24 1.92110 0.00000 0.00000 -0.00001 -0.00001 1.92110 A25 1.94223 0.00000 0.00000 0.00000 0.00000 1.94223 A26 1.93497 0.00000 0.00000 0.00000 0.00000 1.93497 A27 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A28 1.88444 0.00000 0.00000 0.00000 0.00000 1.88444 A29 1.88349 0.00000 0.00000 -0.00001 -0.00001 1.88348 A30 1.88359 0.00000 0.00000 0.00000 0.00000 1.88359 A31 1.91480 0.00000 0.00000 0.00000 0.00000 1.91479 A32 1.94003 0.00000 0.00000 0.00002 0.00002 1.94005 A33 1.91917 0.00000 0.00000 -0.00003 -0.00003 1.91914 A34 1.90009 0.00000 0.00000 0.00002 0.00002 1.90011 A35 1.89645 0.00000 0.00000 0.00001 0.00001 1.89646 A36 1.89257 0.00000 0.00000 -0.00002 -0.00002 1.89256 A37 1.92051 0.00001 0.00000 0.00003 0.00003 1.92054 A38 1.77436 0.00001 0.00000 0.00004 0.00004 1.77441 A39 1.97733 -0.00001 0.00000 -0.00005 -0.00005 1.97728 D1 0.89927 0.00000 0.00000 0.00019 0.00019 0.89947 D2 3.10026 0.00000 0.00000 0.00017 0.00017 3.10043 D3 -1.20157 0.00000 0.00000 0.00018 0.00018 -1.20139 D4 -1.19351 0.00000 0.00000 0.00028 0.00028 -1.19323 D5 1.00748 0.00000 0.00000 0.00026 0.00026 1.00774 D6 2.98883 0.00000 0.00000 0.00027 0.00027 2.98910 D7 3.01125 0.00000 0.00000 0.00021 0.00021 3.01146 D8 -1.07094 0.00000 0.00000 0.00019 0.00019 -1.07075 D9 0.91041 0.00000 0.00000 0.00020 0.00020 0.91061 D10 -0.96173 0.00000 0.00000 -0.00001 -0.00001 -0.96174 D11 3.13142 0.00000 0.00000 -0.00007 -0.00007 3.13135 D12 1.04216 0.00000 0.00000 -0.00004 -0.00004 1.04212 D13 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D14 0.94475 0.00000 0.00000 -0.00005 -0.00005 0.94471 D15 -1.14450 0.00000 0.00000 -0.00002 -0.00002 -1.14452 D16 1.16718 0.00000 0.00000 -0.00004 -0.00004 1.16714 D17 -1.02286 0.00000 0.00000 -0.00009 -0.00009 -1.02295 D18 -3.11211 0.00000 0.00000 -0.00007 -0.00007 -3.11218 D19 -1.20727 0.00000 0.00000 0.00031 0.00031 -1.20696 D20 2.97346 0.00000 0.00000 0.00028 0.00028 2.97374 D21 0.87753 0.00000 0.00000 0.00031 0.00031 0.87784 D22 0.98174 0.00000 0.00000 0.00026 0.00026 0.98199 D23 -1.12072 0.00000 0.00000 0.00023 0.00023 -1.12049 D24 3.06654 0.00000 0.00000 0.00026 0.00026 3.06679 D25 3.00668 0.00000 0.00000 0.00033 0.00033 3.00701 D26 0.90423 0.00000 0.00000 0.00029 0.00029 0.90453 D27 -1.19170 0.00000 0.00000 0.00032 0.00032 -1.19138 D28 1.07125 0.00000 0.00000 0.00009 0.00009 1.07135 D29 -1.06186 0.00000 0.00000 0.00014 0.00014 -1.06172 D30 -3.14090 0.00000 0.00000 0.00010 0.00010 -3.14080 D31 0.81242 0.00000 0.00000 -0.00011 -0.00011 0.81231 D32 -1.20749 0.00000 0.00000 -0.00011 -0.00011 -1.20760 D33 2.93943 0.00000 0.00000 -0.00009 -0.00009 2.93933 D34 -1.35706 0.00000 0.00000 -0.00016 -0.00016 -1.35723 D35 2.90622 0.00000 0.00000 -0.00017 -0.00017 2.90605 D36 0.76995 0.00000 0.00000 -0.00015 -0.00015 0.76980 D37 2.91348 0.00000 0.00000 -0.00015 -0.00015 2.91333 D38 0.89357 0.00000 0.00000 -0.00015 -0.00015 0.89342 D39 -1.24270 0.00000 0.00000 -0.00014 -0.00014 -1.24284 D40 -1.76245 0.00000 0.00000 0.00006 0.00006 -1.76239 D41 0.27229 0.00000 0.00000 0.00005 0.00005 0.27235 D42 2.34230 0.00000 0.00000 0.00006 0.00006 2.34236 D43 1.03114 0.00000 0.00000 -0.00009 -0.00009 1.03105 D44 -1.06651 0.00000 0.00000 -0.00009 -0.00009 -1.06660 D45 3.12624 0.00000 0.00000 -0.00009 -0.00009 3.12614 D46 3.12928 0.00000 0.00000 -0.00007 -0.00007 3.12921 D47 1.03163 0.00000 0.00000 -0.00007 -0.00007 1.03156 D48 -1.05881 0.00000 0.00000 -0.00007 -0.00007 -1.05888 D49 -1.09515 0.00000 0.00000 -0.00007 -0.00007 -1.09522 D50 3.09039 0.00000 0.00000 -0.00007 -0.00007 3.09031 D51 0.99994 0.00000 0.00000 -0.00007 -0.00007 0.99987 D52 -1.82681 0.00000 0.00000 -0.00008 -0.00008 -1.82688 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-5.553635D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0903 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5461 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4349 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5164 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4556 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5229 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0907 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0888 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0888 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4247 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9621 -DE/DX = 0.0 ! ! R22 R(22,23) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.8259 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.3466 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.4809 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2805 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5247 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3132 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.2628 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.0169 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.87 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.4942 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.1228 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.73 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7812 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.3069 -DE/DX = 0.0 ! ! A15 A(5,6,22) 108.2094 -DE/DX = 0.0 ! ! A16 A(7,6,8) 111.0482 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.0711 -DE/DX = 0.0 ! ! A18 A(8,6,22) 106.9761 -DE/DX = 0.0 ! ! A19 A(6,8,9) 107.5807 -DE/DX = 0.0 ! ! A20 A(6,8,10) 109.0614 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.468 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.0105 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.4674 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0711 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.2817 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.8655 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.7504 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.9702 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.9158 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9216 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.7099 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1558 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9603 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8672 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6586 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4366 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.0372 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.6636 -DE/DX = 0.0 ! ! A39 A(6,22,23) 113.2927 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 51.5245 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 177.6319 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -68.8451 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -68.383 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.7244 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 171.2474 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.5321 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3605 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 52.1625 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -55.1028 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 179.4172 -DE/DX = 0.0 ! ! D12 D(2,5,6,22) 59.7116 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 179.6104 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 54.1304 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) -65.5751 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 66.8747 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -58.6053 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) -178.3109 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -69.1715 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 170.3669 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 50.2788 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.2493 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.2123 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.6996 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 172.2704 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 51.8088 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -68.2793 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.3783 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -60.8403 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.9605 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 46.5482 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -69.1839 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 168.4168 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.7539 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 166.514 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 44.1147 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 166.9299 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) 51.1978 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -71.2015 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -100.981 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 15.6013 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 134.204 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 59.0799 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.1064 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 179.1201 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 179.2945 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.1082 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.6653 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.7476 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.0661 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.2926 -DE/DX = 0.0 ! ! 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AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 4 days 20 hours 17 minutes 15.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 08:09:41 2017.