Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242174/Gau-44361.inp" -scrdir="/scratch/8242174/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 44366. 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 29-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-15-f17.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 6 1.30742 -1.81327 -0.54158 1 0.77142 -2.57981 0.024 1 1.00263 -1.87507 -1.59231 1 2.3808 -2.01992 -0.48198 6 1.00705 -0.43019 0.03718 6 -0.48526 -0.03567 -0.18998 1 -0.68667 -0.1329 -1.26328 6 -0.89081 1.35537 0.30405 1 -0.16772 2.08724 -0.074 1 -0.81599 1.37239 1.39819 6 -2.30697 1.76513 -0.12195 1 -3.06174 1.08058 0.27657 1 -2.5335 2.77361 0.24298 1 -2.4069 1.7743 -1.2145 6 1.47932 -0.29137 1.47748 1 1.38087 0.73161 1.84272 1 0.87636 -0.95068 2.11065 1 2.52962 -0.58925 1.56356 8 1.79581 0.46418 -0.87342 8 2.19701 1.60226 -0.33918 8 -1.24706 -1.06261 0.48703 8 -2.44794 -1.3394 -0.29277 1 -2.31631 -2.28757 -0.47706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 estimate D2E/DX2 ! ! R2 R(1,3) 1.0958 estimate D2E/DX2 ! ! R3 R(1,4) 1.0947 estimate D2E/DX2 ! ! R4 R(1,5) 1.5291 estimate D2E/DX2 ! ! R5 R(5,6) 1.5602 estimate D2E/DX2 ! ! R6 R(5,15) 1.5221 estimate D2E/DX2 ! ! R7 R(5,19) 1.5004 estimate D2E/DX2 ! ! R8 R(6,7) 1.0964 estimate D2E/DX2 ! ! R9 R(6,8) 1.5309 estimate D2E/DX2 ! ! R10 R(6,21) 1.4468 estimate D2E/DX2 ! ! R11 R(8,9) 1.0961 estimate D2E/DX2 ! ! R12 R(8,10) 1.0968 estimate D2E/DX2 ! ! R13 R(8,11) 1.5346 estimate D2E/DX2 ! ! R14 R(11,12) 1.0941 estimate D2E/DX2 ! ! R15 R(11,13) 1.0961 estimate D2E/DX2 ! ! R16 R(11,14) 1.0972 estimate D2E/DX2 ! ! R17 R(15,16) 1.0907 estimate D2E/DX2 ! ! R18 R(15,17) 1.0951 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,20) 1.3197 estimate D2E/DX2 ! ! R21 R(21,22) 1.4584 estimate D2E/DX2 ! ! R22 R(22,23) 0.9748 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6755 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6789 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.0079 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3173 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0577 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.0448 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.1927 estimate D2E/DX2 ! ! A8 A(1,5,15) 112.3149 estimate D2E/DX2 ! ! A9 A(1,5,19) 101.8991 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.298 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.292 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.9042 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.207 estimate D2E/DX2 ! ! A14 A(5,6,8) 115.8602 estimate D2E/DX2 ! ! A15 A(5,6,21) 104.8338 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.3553 estimate D2E/DX2 ! ! A17 A(7,6,21) 107.362 estimate D2E/DX2 ! ! A18 A(8,6,21) 110.7608 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.702 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.5389 estimate D2E/DX2 ! ! A21 A(6,8,11) 113.4235 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.7804 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.558 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.6169 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.6189 estimate D2E/DX2 ! ! A26 A(8,11,13) 110.1185 estimate D2E/DX2 ! ! A27 A(8,11,14) 111.267 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.1685 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.7646 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7592 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.9882 estimate D2E/DX2 ! ! A32 A(5,15,17) 108.7464 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3135 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7458 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3835 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.5943 estimate D2E/DX2 ! ! A37 A(5,19,20) 115.3523 estimate D2E/DX2 ! ! A38 A(6,21,22) 108.547 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.0498 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -67.1604 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 62.3483 estimate D2E/DX2 ! ! D3 D(2,1,5,19) -178.9242 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 53.1946 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -177.2967 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -58.5692 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 173.1259 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -57.3655 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 61.3621 estimate D2E/DX2 ! ! D10 D(1,5,6,7) -54.1509 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -177.8457 estimate D2E/DX2 ! ! D12 D(1,5,6,21) 59.7515 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 177.3963 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 53.7015 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -68.7013 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 55.4384 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -68.2565 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 169.3407 estimate D2E/DX2 ! ! D19 D(1,5,15,16) 172.6079 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -67.1912 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 51.8011 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -59.509 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 60.6919 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.6842 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 59.3202 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 179.5212 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.4866 estimate D2E/DX2 ! ! D28 D(1,5,19,20) -152.6257 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 91.2308 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -32.8994 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 49.6552 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -66.1303 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 171.7837 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -72.3823 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 171.8321 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 49.7462 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 168.8651 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 53.0795 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -69.0064 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -143.4293 estimate D2E/DX2 ! ! D41 D(7,6,21,22) -29.6361 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 90.9128 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 60.9133 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -178.9293 estimate D2E/DX2 ! ! D45 D(6,8,11,14) -59.513 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -177.4354 estimate D2E/DX2 ! ! D47 D(9,8,11,13) -57.2781 estimate D2E/DX2 ! ! D48 D(9,8,11,14) 62.1383 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -60.5709 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 59.5864 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 179.0028 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 120.608 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 6 0 1.307422 -1.813271 -0.541577 2 1 0 0.771423 -2.579806 0.023998 3 1 0 1.002631 -1.875073 -1.592313 4 1 0 2.380803 -2.019923 -0.481982 5 6 0 1.007047 -0.430186 0.037175 6 6 0 -0.485256 -0.035669 -0.189977 7 1 0 -0.686671 -0.132897 -1.263275 8 6 0 -0.890812 1.355375 0.304052 9 1 0 -0.167721 2.087240 -0.074001 10 1 0 -0.815993 1.372393 1.398188 11 6 0 -2.306974 1.765134 -0.121947 12 1 0 -3.061735 1.080579 0.276566 13 1 0 -2.533503 2.773612 0.242977 14 1 0 -2.406895 1.774299 -1.214503 15 6 0 1.479321 -0.291369 1.477475 16 1 0 1.380869 0.731607 1.842721 17 1 0 0.876358 -0.950679 2.110648 18 1 0 2.529620 -0.589252 1.563558 19 8 0 1.795814 0.464179 -0.873420 20 8 0 2.197013 1.602260 -0.339182 21 8 0 -1.247061 -1.062613 0.487031 22 8 0 -2.447936 -1.339403 -0.292770 23 1 0 -2.316310 -2.287568 -0.477060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093044 0.000000 3 H 1.095793 1.778361 0.000000 4 H 1.094716 1.777523 1.775718 0.000000 5 C 1.529086 2.162535 2.177831 2.164254 0.000000 6 C 2.548958 2.845639 2.750229 3.498117 1.560195 7 H 2.705718 3.125776 2.448915 3.685198 2.155976 8 C 3.948118 4.281017 4.197275 4.765916 2.619412 9 H 4.196267 4.761608 4.401695 4.850795 2.780265 10 H 4.291857 4.475284 4.774571 5.026167 2.902606 11 C 5.103423 5.326944 5.134839 6.035854 3.978377 12 H 5.304079 5.306158 5.361684 6.309495 4.346804 13 H 6.033881 6.295202 6.122320 6.903184 4.779348 14 H 5.207652 5.531168 5.008545 6.152622 4.252229 15 C 2.534227 2.801903 3.486969 2.764062 1.522096 16 H 3.488076 3.826831 4.328661 3.738319 2.179335 17 H 2.822088 2.649372 3.818687 3.182510 2.141794 18 H 2.724625 3.069822 3.734241 2.500640 2.161799 19 O 2.352748 3.334753 2.572556 2.581898 1.500408 20 O 3.535278 4.433270 3.884422 3.629653 2.385058 21 O 2.854278 2.567207 3.169365 3.875155 2.383975 22 O 3.793306 3.464565 3.725878 4.880126 3.587819 23 H 3.655209 3.141744 3.525523 4.704735 3.841745 6 7 8 9 10 6 C 0.000000 7 H 1.096353 0.000000 8 C 1.530864 2.170977 0.000000 9 H 2.149656 2.571515 1.096089 0.000000 10 H 2.148091 3.060393 1.096823 1.760285 0.000000 11 C 2.562455 2.744182 1.534566 2.163898 2.165198 12 H 2.846386 3.079702 2.188418 3.084085 2.527162 13 H 3.503545 3.758640 2.171073 2.483648 2.499554 14 H 2.831666 2.568841 2.186324 2.532307 3.085231 15 C 2.589467 3.496905 3.115480 3.282926 2.835993 16 H 2.864087 3.830052 2.813738 2.812418 2.331184 17 H 2.825617 3.807254 3.421193 3.884809 2.961134 18 H 3.531404 4.306248 4.131257 4.137736 3.881820 19 O 2.433151 2.582870 3.065718 2.669994 3.578630 20 O 3.146369 3.490036 3.163758 2.428476 3.485613 21 O 1.446824 2.059607 2.450931 3.376582 2.635390 22 O 2.358474 2.345121 3.169016 4.121786 3.588372 23 H 2.916543 2.813621 3.989137 4.890586 4.377536 11 12 13 14 15 11 C 0.000000 12 H 1.094117 0.000000 13 H 1.096135 1.773843 0.000000 14 H 1.097154 1.770127 1.771695 0.000000 15 C 4.596018 4.893426 5.198158 5.159109 0.000000 16 H 4.304449 4.723490 4.695878 4.978050 1.090677 17 H 4.742755 4.795669 5.383836 5.409426 1.095063 18 H 5.637083 5.975612 6.219968 6.137848 1.095113 19 O 4.369218 5.029732 5.032177 4.415373 2.489524 20 O 4.512163 5.320313 4.908030 4.689537 2.720506 21 O 3.080653 2.816134 4.053532 3.505496 3.001492 22 O 3.112427 2.560704 4.148643 3.247525 4.433451 23 H 4.068241 3.531009 5.116754 4.129260 4.712943 16 17 18 19 20 16 H 0.000000 17 H 1.776627 0.000000 18 H 1.772633 1.778542 0.000000 19 O 2.760637 3.428102 2.754460 0.000000 20 O 2.486932 3.776678 2.921262 1.319697 0.000000 21 O 3.458777 2.675363 3.955540 3.666198 4.432361 22 O 4.848624 4.120492 5.365142 4.647524 5.498280 23 H 5.307159 4.321647 5.525526 4.963746 5.959854 21 22 23 21 O 0.000000 22 O 1.458356 0.000000 23 H 1.890312 0.974836 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 6 0 1.307422 -1.813271 -0.541577 2 1 0 0.771423 -2.579806 0.023998 3 1 0 1.002631 -1.875073 -1.592313 4 1 0 2.380803 -2.019923 -0.481982 5 6 0 1.007047 -0.430186 0.037175 6 6 0 -0.485256 -0.035669 -0.189977 7 1 0 -0.686671 -0.132897 -1.263275 8 6 0 -0.890812 1.355375 0.304052 9 1 0 -0.167721 2.087240 -0.074001 10 1 0 -0.815993 1.372393 1.398188 11 6 0 -2.306974 1.765134 -0.121947 12 1 0 -3.061735 1.080579 0.276566 13 1 0 -2.533503 2.773612 0.242977 14 1 0 -2.406895 1.774299 -1.214503 15 6 0 1.479321 -0.291369 1.477475 16 1 0 1.380869 0.731607 1.842721 17 1 0 0.876358 -0.950679 2.110648 18 1 0 2.529620 -0.589252 1.563558 19 8 0 1.795814 0.464179 -0.873420 20 8 0 2.197013 1.602260 -0.339182 21 8 0 -1.247061 -1.062613 0.487031 22 8 0 -2.447936 -1.339403 -0.292770 23 1 0 -2.316310 -2.287568 -0.477060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6835831 1.0093804 0.7623577 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 606.2465152359 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 = 606.2307237826 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-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) = -537.175376276 A.U. after 20 cycles NFock= 20 Conv=0.39D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37139 -19.32493 -19.32322 -19.32284 -10.37563 Alpha occ. eigenvalues -- -10.35668 -10.29477 -10.29008 -10.28787 -10.27356 Alpha occ. eigenvalues -- -1.29155 -1.22934 -1.03492 -0.98892 -0.88462 Alpha occ. eigenvalues -- -0.86853 -0.80656 -0.78203 -0.70227 -0.66890 Alpha occ. eigenvalues -- -0.63981 -0.60975 -0.59372 -0.57518 -0.57438 Alpha occ. eigenvalues -- -0.54280 -0.53989 -0.51493 -0.50102 -0.49622 Alpha occ. eigenvalues -- -0.48513 -0.48017 -0.46024 -0.45396 -0.44355 Alpha occ. eigenvalues -- -0.43060 -0.41892 -0.40199 -0.37640 -0.36844 Alpha occ. eigenvalues -- -0.35081 Alpha virt. eigenvalues -- 0.02562 0.03513 0.03619 0.04150 0.05077 Alpha virt. eigenvalues -- 0.05331 0.05594 0.05770 0.07150 0.07343 Alpha virt. eigenvalues -- 0.07436 0.07860 0.08224 0.09363 0.09899 Alpha virt. eigenvalues -- 0.10155 0.11179 0.11399 0.12123 0.12331 Alpha virt. eigenvalues -- 0.12653 0.12910 0.13136 0.13510 0.14412 Alpha virt. eigenvalues -- 0.14573 0.14892 0.15022 0.15598 0.16138 Alpha virt. eigenvalues -- 0.16635 0.17306 0.17583 0.18349 0.18515 Alpha virt. eigenvalues -- 0.18585 0.19432 0.19584 0.20072 0.20534 Alpha virt. eigenvalues -- 0.21493 0.21689 0.21884 0.22705 0.23011 Alpha virt. eigenvalues -- 0.23333 0.23727 0.24393 0.25240 0.25413 Alpha virt. eigenvalues -- 0.26127 0.26371 0.26891 0.27206 0.27450 Alpha virt. eigenvalues -- 0.28151 0.28527 0.28733 0.29604 0.29838 Alpha virt. eigenvalues -- 0.30404 0.30691 0.31004 0.31869 0.31979 Alpha virt. eigenvalues -- 0.32635 0.32838 0.33161 0.34266 0.34604 Alpha virt. eigenvalues -- 0.34713 0.35564 0.35882 0.36154 0.36668 Alpha virt. eigenvalues -- 0.37239 0.37540 0.37880 0.38296 0.38562 Alpha virt. eigenvalues -- 0.39163 0.39389 0.39804 0.40201 0.40675 Alpha virt. eigenvalues -- 0.41012 0.41605 0.41685 0.42184 0.42595 Alpha virt. eigenvalues -- 0.42829 0.42964 0.43848 0.44524 0.44604 Alpha virt. eigenvalues -- 0.45138 0.45821 0.46201 0.46456 0.47535 Alpha virt. eigenvalues -- 0.47708 0.47890 0.48067 0.48389 0.48522 Alpha virt. eigenvalues -- 0.49393 0.49526 0.49961 0.51140 0.51920 Alpha virt. eigenvalues -- 0.52109 0.52558 0.53277 0.53440 0.54006 Alpha virt. eigenvalues -- 0.54544 0.55261 0.55418 0.55607 0.57074 Alpha virt. eigenvalues -- 0.57560 0.57904 0.58063 0.58133 0.59069 Alpha virt. eigenvalues -- 0.59258 0.59860 0.60188 0.61331 0.61849 Alpha virt. eigenvalues -- 0.62277 0.62710 0.63591 0.63900 0.64391 Alpha virt. eigenvalues -- 0.65041 0.65796 0.66384 0.67525 0.67865 Alpha virt. eigenvalues -- 0.68285 0.69165 0.69854 0.71152 0.71548 Alpha virt. eigenvalues -- 0.72183 0.73014 0.73333 0.73927 0.74340 Alpha virt. eigenvalues -- 0.74798 0.75839 0.76351 0.76809 0.77825 Alpha virt. eigenvalues -- 0.78080 0.78755 0.79101 0.79750 0.80153 Alpha virt. eigenvalues -- 0.80537 0.81150 0.81809 0.82601 0.83209 Alpha virt. eigenvalues -- 0.83930 0.84394 0.84752 0.84886 0.85580 Alpha virt. eigenvalues -- 0.86610 0.86980 0.87682 0.88378 0.89479 Alpha virt. eigenvalues -- 0.89668 0.90090 0.90181 0.90920 0.91830 Alpha virt. eigenvalues -- 0.92578 0.92772 0.93039 0.93331 0.93637 Alpha virt. eigenvalues -- 0.94232 0.94502 0.94941 0.95582 0.96592 Alpha virt. eigenvalues -- 0.96804 0.97790 0.97974 0.98701 0.99125 Alpha virt. eigenvalues -- 0.99836 1.00170 1.00712 1.01724 1.01760 Alpha virt. eigenvalues -- 1.03032 1.03498 1.04091 1.04870 1.05195 Alpha virt. eigenvalues -- 1.05299 1.06263 1.06571 1.06900 1.07739 Alpha virt. eigenvalues -- 1.08250 1.09097 1.10015 1.10574 1.11532 Alpha virt. eigenvalues -- 1.11875 1.12174 1.12842 1.13368 1.13977 Alpha virt. eigenvalues -- 1.14681 1.15189 1.15938 1.16305 1.17641 Alpha virt. eigenvalues -- 1.17849 1.18646 1.19144 1.19747 1.20514 Alpha virt. eigenvalues -- 1.21007 1.21820 1.22677 1.23878 1.24718 Alpha virt. eigenvalues -- 1.25110 1.25709 1.26280 1.27283 1.28216 Alpha virt. eigenvalues -- 1.28691 1.29238 1.29735 1.30385 1.31118 Alpha virt. eigenvalues -- 1.32189 1.32249 1.33572 1.34362 1.35303 Alpha virt. eigenvalues -- 1.35850 1.36926 1.37394 1.38218 1.38481 Alpha virt. eigenvalues -- 1.39067 1.39954 1.40250 1.40810 1.40933 Alpha virt. eigenvalues -- 1.42584 1.43555 1.44156 1.44847 1.45902 Alpha virt. eigenvalues -- 1.45990 1.46299 1.46845 1.48163 1.49226 Alpha virt. eigenvalues -- 1.49409 1.49614 1.49969 1.51216 1.52101 Alpha virt. eigenvalues -- 1.52927 1.53172 1.53899 1.54682 1.55327 Alpha virt. eigenvalues -- 1.56046 1.57356 1.57957 1.58742 1.59009 Alpha virt. eigenvalues -- 1.59575 1.60170 1.60875 1.61281 1.61874 Alpha virt. eigenvalues -- 1.62228 1.62727 1.63505 1.64190 1.64816 Alpha virt. eigenvalues -- 1.65329 1.65700 1.66333 1.66833 1.67157 Alpha virt. eigenvalues -- 1.68562 1.69601 1.69999 1.70311 1.71239 Alpha virt. eigenvalues -- 1.72330 1.72886 1.74116 1.74401 1.74691 Alpha virt. eigenvalues -- 1.75820 1.76081 1.77177 1.78448 1.78801 Alpha virt. eigenvalues -- 1.79066 1.79278 1.79689 1.81127 1.82765 Alpha virt. eigenvalues -- 1.83015 1.83574 1.84075 1.85071 1.85537 Alpha virt. eigenvalues -- 1.86422 1.87156 1.87697 1.89431 1.89913 Alpha virt. eigenvalues -- 1.90925 1.91303 1.91809 1.92319 1.93552 Alpha virt. eigenvalues -- 1.94254 1.95434 1.95806 1.96990 1.97975 Alpha virt. eigenvalues -- 1.98761 1.99008 2.00354 2.00641 2.01386 Alpha virt. eigenvalues -- 2.02649 2.03189 2.04558 2.04790 2.05414 Alpha virt. eigenvalues -- 2.06659 2.07742 2.08861 2.10459 2.11375 Alpha virt. eigenvalues -- 2.12783 2.13530 2.13987 2.14302 2.15115 Alpha virt. eigenvalues -- 2.16141 2.17031 2.18140 2.18432 2.19537 Alpha virt. eigenvalues -- 2.20333 2.21581 2.23095 2.23546 2.24484 Alpha virt. eigenvalues -- 2.25507 2.26076 2.26969 2.27259 2.29462 Alpha virt. eigenvalues -- 2.29994 2.30209 2.30966 2.32267 2.34161 Alpha virt. eigenvalues -- 2.34615 2.35318 2.36565 2.37457 2.38278 Alpha virt. eigenvalues -- 2.40071 2.41298 2.41707 2.43834 2.44726 Alpha virt. eigenvalues -- 2.45129 2.47548 2.47737 2.48748 2.49447 Alpha virt. eigenvalues -- 2.50703 2.51762 2.52700 2.53156 2.56531 Alpha virt. eigenvalues -- 2.57831 2.58448 2.60188 2.61891 2.63472 Alpha virt. eigenvalues -- 2.64655 2.65114 2.66045 2.67075 2.68632 Alpha virt. eigenvalues -- 2.70647 2.73278 2.73897 2.75815 2.78405 Alpha virt. eigenvalues -- 2.80334 2.81559 2.82996 2.84938 2.86837 Alpha virt. eigenvalues -- 2.88604 2.89754 2.91112 2.94109 2.94906 Alpha virt. eigenvalues -- 2.96871 2.99789 3.00175 3.02481 3.05589 Alpha virt. eigenvalues -- 3.08233 3.08507 3.10195 3.10960 3.14803 Alpha virt. eigenvalues -- 3.15633 3.20242 3.21432 3.23158 3.24888 Alpha virt. eigenvalues -- 3.25762 3.27086 3.28235 3.29678 3.31676 Alpha virt. eigenvalues -- 3.32921 3.33848 3.35106 3.35931 3.37508 Alpha virt. eigenvalues -- 3.38257 3.40203 3.41166 3.42713 3.44460 Alpha virt. eigenvalues -- 3.45151 3.45942 3.47004 3.48335 3.50264 Alpha virt. eigenvalues -- 3.51577 3.51876 3.53029 3.54239 3.54458 Alpha virt. eigenvalues -- 3.55694 3.56726 3.58021 3.58442 3.59069 Alpha virt. eigenvalues -- 3.60495 3.61932 3.62790 3.64157 3.64517 Alpha virt. eigenvalues -- 3.65844 3.66525 3.67355 3.68406 3.68715 Alpha virt. eigenvalues -- 3.69627 3.71199 3.71811 3.73443 3.75010 Alpha virt. eigenvalues -- 3.75423 3.76055 3.76827 3.77961 3.78969 Alpha virt. eigenvalues -- 3.79231 3.81392 3.81924 3.82761 3.84689 Alpha virt. eigenvalues -- 3.85622 3.86610 3.88180 3.89447 3.90581 Alpha virt. eigenvalues -- 3.91644 3.92162 3.92856 3.94811 3.95632 Alpha virt. eigenvalues -- 3.97215 3.99469 4.00554 4.01869 4.02103 Alpha virt. eigenvalues -- 4.03035 4.03913 4.05003 4.06266 4.07000 Alpha virt. eigenvalues -- 4.07572 4.09501 4.10124 4.11455 4.12414 Alpha virt. eigenvalues -- 4.13173 4.14557 4.16303 4.17244 4.17511 Alpha virt. eigenvalues -- 4.18451 4.20535 4.21425 4.23625 4.24165 Alpha virt. eigenvalues -- 4.25785 4.26103 4.28733 4.29374 4.31207 Alpha virt. eigenvalues -- 4.32627 4.33856 4.35153 4.36444 4.36871 Alpha virt. eigenvalues -- 4.39614 4.41044 4.41786 4.42235 4.42825 Alpha virt. eigenvalues -- 4.44207 4.45611 4.46094 4.49202 4.50930 Alpha virt. eigenvalues -- 4.51243 4.52357 4.53880 4.55081 4.56823 Alpha virt. eigenvalues -- 4.57895 4.59654 4.60437 4.61134 4.61549 Alpha virt. eigenvalues -- 4.63101 4.64187 4.67337 4.67441 4.67860 Alpha virt. eigenvalues -- 4.69441 4.70190 4.70793 4.73461 4.75054 Alpha virt. eigenvalues -- 4.75513 4.76648 4.77723 4.80907 4.82456 Alpha virt. eigenvalues -- 4.85287 4.85898 4.87083 4.89122 4.90732 Alpha virt. eigenvalues -- 4.91778 4.92483 4.93496 4.95194 4.97191 Alpha virt. eigenvalues -- 4.98622 4.99931 5.01896 5.02440 5.02743 Alpha virt. eigenvalues -- 5.03801 5.07115 5.08289 5.09279 5.10375 Alpha virt. eigenvalues -- 5.10794 5.12452 5.13541 5.14285 5.16919 Alpha virt. eigenvalues -- 5.17296 5.18150 5.19443 5.21289 5.22637 Alpha virt. eigenvalues -- 5.23847 5.24630 5.26011 5.27498 5.28527 Alpha virt. eigenvalues -- 5.31654 5.32743 5.34449 5.34897 5.37994 Alpha virt. eigenvalues -- 5.40154 5.41454 5.43318 5.44316 5.44907 Alpha virt. eigenvalues -- 5.46976 5.50183 5.51980 5.54572 5.55373 Alpha virt. eigenvalues -- 5.57360 5.57941 5.60493 5.62504 5.65051 Alpha virt. eigenvalues -- 5.67168 5.71246 5.75202 5.77160 5.80042 Alpha virt. eigenvalues -- 5.81765 5.85710 5.86247 5.88908 5.90872 Alpha virt. eigenvalues -- 5.93321 5.93579 5.96368 5.97521 5.99082 Alpha virt. eigenvalues -- 6.01996 6.02891 6.05694 6.06822 6.10185 Alpha virt. eigenvalues -- 6.10640 6.18528 6.27461 6.29413 6.31412 Alpha virt. eigenvalues -- 6.33979 6.35911 6.39240 6.42226 6.44387 Alpha virt. eigenvalues -- 6.48700 6.51601 6.52496 6.55581 6.56937 Alpha virt. eigenvalues -- 6.57887 6.61272 6.62203 6.64436 6.66221 Alpha virt. eigenvalues -- 6.67961 6.69543 6.70554 6.72121 6.74240 Alpha virt. eigenvalues -- 6.76722 6.80508 6.82351 6.83642 6.86496 Alpha virt. eigenvalues -- 6.87489 6.89508 6.93749 6.95537 6.98726 Alpha virt. eigenvalues -- 7.00901 7.03989 7.05196 7.10003 7.13200 Alpha virt. eigenvalues -- 7.14126 7.17987 7.19136 7.22267 7.23570 Alpha virt. eigenvalues -- 7.27665 7.36402 7.43938 7.50233 7.51519 Alpha virt. eigenvalues -- 7.58519 7.68202 7.83420 7.87674 7.93423 Alpha virt. eigenvalues -- 8.13879 8.28306 8.39408 13.79984 15.20887 Alpha virt. eigenvalues -- 15.47785 15.81061 17.30218 17.40490 17.81294 Alpha virt. eigenvalues -- 17.91456 18.40045 19.50861 Beta occ. eigenvalues -- -19.36255 -19.32313 -19.32281 -19.30798 -10.37595 Beta occ. eigenvalues -- -10.35640 -10.29470 -10.29003 -10.28783 -10.27354 Beta occ. eigenvalues -- -1.26267 -1.22910 -1.03333 -0.96483 -0.87777 Beta occ. eigenvalues -- -0.85809 -0.80541 -0.78046 -0.70043 -0.66144 Beta occ. eigenvalues -- -0.63836 -0.59431 -0.58532 -0.56724 -0.56310 Beta occ. eigenvalues -- -0.53911 -0.51737 -0.49962 -0.49807 -0.49158 Beta occ. eigenvalues -- -0.48039 -0.47131 -0.45873 -0.45172 -0.44219 Beta occ. eigenvalues -- -0.42420 -0.41682 -0.40139 -0.36122 -0.34688 Beta virt. eigenvalues -- -0.03477 0.02563 0.03529 0.03630 0.04145 Beta virt. eigenvalues -- 0.05102 0.05339 0.05617 0.05786 0.07165 Beta virt. eigenvalues -- 0.07398 0.07449 0.07863 0.08252 0.09375 Beta virt. eigenvalues -- 0.09951 0.10165 0.11192 0.11474 0.12152 Beta virt. eigenvalues -- 0.12428 0.12657 0.12984 0.13208 0.13531 Beta virt. eigenvalues -- 0.14515 0.14624 0.14925 0.15052 0.15608 Beta virt. eigenvalues -- 0.16169 0.16663 0.17459 0.17716 0.18382 Beta virt. eigenvalues -- 0.18527 0.18645 0.19453 0.19599 0.20193 Beta virt. eigenvalues -- 0.20800 0.21671 0.21877 0.22048 0.22764 Beta virt. eigenvalues -- 0.23105 0.23454 0.23812 0.24453 0.25285 Beta virt. eigenvalues -- 0.25484 0.26189 0.26409 0.27040 0.27308 Beta virt. eigenvalues -- 0.27477 0.28225 0.28553 0.28911 0.29753 Beta virt. eigenvalues -- 0.29959 0.30431 0.30776 0.31048 0.31887 Beta virt. eigenvalues -- 0.32004 0.32681 0.32894 0.33226 0.34364 Beta virt. eigenvalues -- 0.34662 0.34783 0.35596 0.35886 0.36183 Beta virt. eigenvalues -- 0.36671 0.37250 0.37585 0.37890 0.38308 Beta virt. eigenvalues -- 0.38600 0.39195 0.39414 0.39821 0.40237 Beta virt. eigenvalues -- 0.40718 0.41037 0.41646 0.41689 0.42194 Beta virt. eigenvalues -- 0.42607 0.42835 0.42986 0.43866 0.44537 Beta virt. eigenvalues -- 0.44611 0.45156 0.45854 0.46231 0.46497 Beta virt. eigenvalues -- 0.47541 0.47740 0.47909 0.48064 0.48406 Beta virt. eigenvalues -- 0.48529 0.49389 0.49548 0.49981 0.51148 Beta virt. eigenvalues -- 0.51933 0.52137 0.52601 0.53299 0.53479 Beta virt. eigenvalues -- 0.54023 0.54613 0.55268 0.55452 0.55632 Beta virt. eigenvalues -- 0.57098 0.57556 0.57899 0.58090 0.58212 Beta virt. eigenvalues -- 0.59113 0.59338 0.59911 0.60221 0.61457 Beta virt. eigenvalues -- 0.61860 0.62299 0.62760 0.63617 0.63976 Beta virt. eigenvalues -- 0.64435 0.65069 0.65857 0.66424 0.67584 Beta virt. eigenvalues -- 0.67898 0.68335 0.69286 0.69869 0.71174 Beta virt. eigenvalues -- 0.71605 0.72196 0.73083 0.73361 0.73977 Beta virt. eigenvalues -- 0.74397 0.74854 0.75868 0.76369 0.76816 Beta virt. eigenvalues -- 0.77873 0.78209 0.78910 0.79143 0.79815 Beta virt. eigenvalues -- 0.80274 0.80612 0.81190 0.81840 0.82714 Beta virt. eigenvalues -- 0.83245 0.84017 0.84454 0.84809 0.84975 Beta virt. eigenvalues -- 0.85716 0.86656 0.87054 0.87752 0.88479 Beta virt. eigenvalues -- 0.89511 0.89761 0.90139 0.90286 0.91005 Beta virt. eigenvalues -- 0.91866 0.92619 0.92830 0.93197 0.93381 Beta virt. eigenvalues -- 0.93688 0.94333 0.94569 0.94993 0.95674 Beta virt. eigenvalues -- 0.96631 0.96846 0.97849 0.97991 0.98749 Beta virt. eigenvalues -- 0.99175 0.99975 1.00197 1.00801 1.01810 Beta virt. eigenvalues -- 1.01843 1.03054 1.03594 1.04159 1.04892 Beta virt. eigenvalues -- 1.05286 1.05368 1.06352 1.06623 1.06931 Beta virt. eigenvalues -- 1.07836 1.08331 1.09149 1.10092 1.10629 Beta virt. eigenvalues -- 1.11585 1.12018 1.12272 1.12959 1.13395 Beta virt. eigenvalues -- 1.14004 1.14707 1.15206 1.15948 1.16333 Beta virt. eigenvalues -- 1.17750 1.17981 1.18747 1.19204 1.19861 Beta virt. eigenvalues -- 1.20576 1.21029 1.21882 1.22706 1.23893 Beta virt. eigenvalues -- 1.24741 1.25198 1.25723 1.26318 1.27311 Beta virt. eigenvalues -- 1.28323 1.28729 1.29277 1.29736 1.30496 Beta virt. eigenvalues -- 1.31134 1.32209 1.32321 1.33642 1.34448 Beta virt. eigenvalues -- 1.35319 1.35876 1.37054 1.37432 1.38246 Beta virt. eigenvalues -- 1.38567 1.39127 1.40042 1.40324 1.40882 Beta virt. eigenvalues -- 1.41031 1.42657 1.43648 1.44236 1.44862 Beta virt. eigenvalues -- 1.45981 1.46142 1.46422 1.46867 1.48220 Beta virt. eigenvalues -- 1.49260 1.49476 1.49676 1.50018 1.51254 Beta virt. eigenvalues -- 1.52159 1.52980 1.53418 1.53952 1.54710 Beta virt. eigenvalues -- 1.55399 1.56056 1.57386 1.57991 1.58814 Beta virt. eigenvalues -- 1.59052 1.59660 1.60241 1.60930 1.61339 Beta virt. eigenvalues -- 1.61922 1.62300 1.62841 1.63582 1.64224 Beta virt. eigenvalues -- 1.64859 1.65407 1.65783 1.66389 1.66952 Beta virt. eigenvalues -- 1.67251 1.68634 1.69672 1.70043 1.70353 Beta virt. eigenvalues -- 1.71280 1.72449 1.72978 1.74172 1.74518 Beta virt. eigenvalues -- 1.74726 1.75941 1.76156 1.77293 1.78604 Beta virt. eigenvalues -- 1.78841 1.79171 1.79357 1.79824 1.81176 Beta virt. eigenvalues -- 1.82879 1.83060 1.83610 1.84124 1.85127 Beta virt. eigenvalues -- 1.85576 1.86517 1.87235 1.87787 1.89457 Beta virt. eigenvalues -- 1.89957 1.90958 1.91365 1.91869 1.92400 Beta virt. eigenvalues -- 1.93652 1.94367 1.95571 1.95885 1.97136 Beta virt. eigenvalues -- 1.98052 1.98832 1.99138 2.00469 2.00804 Beta virt. eigenvalues -- 2.01543 2.02957 2.03334 2.04778 2.04960 Beta virt. eigenvalues -- 2.05577 2.06834 2.07860 2.09069 2.10488 Beta virt. eigenvalues -- 2.11476 2.12932 2.13656 2.14307 2.14450 Beta virt. eigenvalues -- 2.15283 2.16458 2.17202 2.18208 2.19173 Beta virt. eigenvalues -- 2.19774 2.20454 2.21759 2.23349 2.23788 Beta virt. eigenvalues -- 2.25227 2.25763 2.26164 2.27118 2.27680 Beta virt. eigenvalues -- 2.29669 2.30235 2.30532 2.31248 2.32430 Beta virt. eigenvalues -- 2.34456 2.34786 2.35780 2.36865 2.37851 Beta virt. eigenvalues -- 2.38585 2.40331 2.41523 2.41794 2.43921 Beta virt. eigenvalues -- 2.44927 2.45310 2.47813 2.48182 2.48987 Beta virt. eigenvalues -- 2.49792 2.50842 2.52075 2.52928 2.53419 Beta virt. eigenvalues -- 2.56613 2.58192 2.58650 2.60382 2.62246 Beta virt. eigenvalues -- 2.63958 2.64927 2.65501 2.66248 2.67212 Beta virt. eigenvalues -- 2.68933 2.70966 2.73448 2.74022 2.76133 Beta virt. eigenvalues -- 2.78611 2.80487 2.81719 2.83275 2.85173 Beta virt. eigenvalues -- 2.86944 2.88802 2.89987 2.91311 2.94377 Beta virt. eigenvalues -- 2.95091 2.96984 2.99961 3.00312 3.02810 Beta virt. eigenvalues -- 3.05867 3.08405 3.08716 3.10359 3.11380 Beta virt. eigenvalues -- 3.15061 3.15918 3.20467 3.21518 3.23336 Beta virt. eigenvalues -- 3.25292 3.25969 3.27152 3.28497 3.30079 Beta virt. eigenvalues -- 3.31763 3.33065 3.34177 3.35217 3.36106 Beta virt. eigenvalues -- 3.37728 3.38397 3.40332 3.41281 3.42778 Beta virt. eigenvalues -- 3.44670 3.45327 3.46045 3.47056 3.48505 Beta virt. eigenvalues -- 3.50357 3.51693 3.51971 3.53129 3.54290 Beta virt. eigenvalues -- 3.54491 3.55731 3.56749 3.58069 3.58470 Beta virt. eigenvalues -- 3.59119 3.60593 3.61984 3.62845 3.64211 Beta virt. eigenvalues -- 3.64625 3.65912 3.66596 3.67440 3.68448 Beta virt. eigenvalues -- 3.68770 3.69709 3.71245 3.71886 3.73492 Beta virt. eigenvalues -- 3.75044 3.75448 3.76100 3.76900 3.77982 Beta virt. eigenvalues -- 3.79041 3.79327 3.81434 3.81954 3.82806 Beta virt. eigenvalues -- 3.84711 3.85665 3.86658 3.88217 3.89505 Beta virt. eigenvalues -- 3.90688 3.91693 3.92218 3.92887 3.94834 Beta virt. eigenvalues -- 3.95733 3.97264 3.99525 4.00629 4.01916 Beta virt. eigenvalues -- 4.02150 4.03084 4.03965 4.05027 4.06346 Beta virt. eigenvalues -- 4.07037 4.07652 4.09546 4.10181 4.11502 Beta virt. eigenvalues -- 4.12465 4.13247 4.14616 4.16367 4.17280 Beta virt. eigenvalues -- 4.17604 4.18501 4.20568 4.21561 4.23667 Beta virt. eigenvalues -- 4.24255 4.25841 4.26191 4.28918 4.29463 Beta virt. eigenvalues -- 4.31272 4.32754 4.33932 4.35470 4.36611 Beta virt. eigenvalues -- 4.36986 4.39689 4.41068 4.41929 4.42297 Beta virt. eigenvalues -- 4.42910 4.44388 4.45718 4.46382 4.49614 Beta virt. eigenvalues -- 4.51077 4.51319 4.52419 4.53994 4.55240 Beta virt. eigenvalues -- 4.56877 4.57961 4.60091 4.60622 4.61163 Beta virt. eigenvalues -- 4.61847 4.63130 4.64590 4.67409 4.67707 Beta virt. eigenvalues -- 4.68163 4.69474 4.70551 4.71941 4.73715 Beta virt. eigenvalues -- 4.75091 4.75958 4.77009 4.78126 4.81105 Beta virt. eigenvalues -- 4.82656 4.85533 4.85956 4.87470 4.89239 Beta virt. eigenvalues -- 4.90815 4.91998 4.92750 4.93755 4.95375 Beta virt. eigenvalues -- 4.97542 4.98845 5.00007 5.02059 5.02559 Beta virt. eigenvalues -- 5.02817 5.03878 5.07126 5.08341 5.09370 Beta virt. eigenvalues -- 5.10416 5.11007 5.12492 5.13561 5.14416 Beta virt. eigenvalues -- 5.16999 5.17348 5.18191 5.19508 5.21325 Beta virt. eigenvalues -- 5.22683 5.23885 5.24689 5.26031 5.27578 Beta virt. eigenvalues -- 5.28592 5.31713 5.32777 5.34482 5.34967 Beta virt. eigenvalues -- 5.38036 5.40199 5.41506 5.43365 5.44340 Beta virt. eigenvalues -- 5.44931 5.46997 5.50243 5.52016 5.54613 Beta virt. eigenvalues -- 5.55498 5.57391 5.58005 5.60568 5.62605 Beta virt. eigenvalues -- 5.65095 5.67219 5.71450 5.75266 5.77839 Beta virt. eigenvalues -- 5.80110 5.81964 5.86057 5.86415 5.88994 Beta virt. eigenvalues -- 5.90976 5.93519 5.94451 5.96717 5.97656 Beta virt. eigenvalues -- 5.99132 6.02155 6.03377 6.06388 6.07513 Beta virt. eigenvalues -- 6.10695 6.11192 6.18597 6.29567 6.30525 Beta virt. eigenvalues -- 6.34186 6.35319 6.36245 6.39547 6.42979 Beta virt. eigenvalues -- 6.46598 6.49794 6.52252 6.54141 6.55678 Beta virt. eigenvalues -- 6.57701 6.58548 6.61557 6.62444 6.65927 Beta virt. eigenvalues -- 6.67300 6.69141 6.70324 6.71204 6.72873 Beta virt. eigenvalues -- 6.75101 6.77535 6.80733 6.83709 6.86554 Beta virt. eigenvalues -- 6.87798 6.89928 6.92512 6.94742 6.95768 Beta virt. eigenvalues -- 6.98928 7.02085 7.06382 7.07430 7.10656 Beta virt. eigenvalues -- 7.14312 7.15452 7.19679 7.20555 7.23422 Beta virt. eigenvalues -- 7.24629 7.30299 7.36680 7.45348 7.51601 Beta virt. eigenvalues -- 7.52996 7.58703 7.68236 7.84058 7.88053 Beta virt. eigenvalues -- 7.94718 8.13895 8.28411 8.40316 13.82712 Beta virt. eigenvalues -- 15.20960 15.48460 15.81744 17.30222 17.40510 Beta virt. eigenvalues -- 17.81327 17.91477 18.40052 19.50874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.302098 0.407419 0.475462 0.473985 -0.911164 -0.029111 2 H 0.407419 0.382366 -0.002674 -0.002722 -0.100657 0.003996 3 H 0.475462 -0.002674 0.432286 -0.021291 -0.101292 -0.060891 4 H 0.473985 -0.002722 -0.021291 0.459256 -0.073277 -0.003572 5 C -0.911164 -0.100657 -0.101292 -0.073277 7.902410 -0.760651 6 C -0.029111 0.003996 -0.060891 -0.003572 -0.760651 6.364527 7 H -0.146090 -0.009094 -0.016418 -0.013084 -0.151436 0.319544 8 C 0.009183 0.001320 0.010585 -0.001020 -0.102532 -0.220140 9 H 0.004469 -0.000714 0.001856 -0.000555 0.072365 -0.062287 10 H -0.011613 -0.000023 0.000954 -0.000493 0.049267 -0.134009 11 C -0.008261 0.000289 -0.001371 -0.000583 -0.049475 -0.008277 12 H 0.000053 0.000007 -0.000279 0.000044 0.006551 -0.000200 13 H 0.000665 0.000156 -0.000025 -0.000074 -0.017539 -0.013614 14 H -0.000526 0.000092 0.000021 0.000054 0.008149 0.000168 15 C -0.168118 -0.008764 0.009930 -0.052211 -0.693712 -0.090016 16 H 0.038733 0.001599 0.002870 -0.002671 -0.065424 -0.071522 17 H -0.032269 -0.004450 -0.002456 0.003810 0.047153 -0.021174 18 H -0.032867 0.004628 -0.002751 -0.017101 -0.153750 0.039428 19 O -0.003987 -0.001128 0.032899 0.011706 -0.489540 0.277709 20 O 0.031727 0.000587 -0.004295 -0.000451 -0.116649 0.043982 21 O 0.006358 0.019345 0.002143 -0.004338 -0.085086 -0.165797 22 O 0.000954 -0.003311 -0.003014 -0.000362 0.022322 -0.159971 23 H 0.003198 -0.000818 0.000786 -0.000689 -0.002138 0.008000 7 8 9 10 11 12 1 C -0.146090 0.009183 0.004469 -0.011613 -0.008261 0.000053 2 H -0.009094 0.001320 -0.000714 -0.000023 0.000289 0.000007 3 H -0.016418 0.010585 0.001856 0.000954 -0.001371 -0.000279 4 H -0.013084 -0.001020 -0.000555 -0.000493 -0.000583 0.000044 5 C -0.151436 -0.102532 0.072365 0.049267 -0.049475 0.006551 6 C 0.319544 -0.220140 -0.062287 -0.134009 -0.008277 -0.000200 7 H 0.668175 -0.091662 -0.002301 0.008220 -0.017606 0.001119 8 C -0.091662 6.386329 0.372980 0.457110 -0.179874 -0.014229 9 H -0.002301 0.372980 0.444123 -0.046738 -0.079507 0.009845 10 H 0.008220 0.457110 -0.046738 0.607258 -0.067795 -0.018275 11 C -0.017606 -0.179874 -0.079507 -0.067795 6.293589 0.357067 12 H 0.001119 -0.014229 0.009845 -0.018275 0.357067 0.366539 13 H -0.002030 -0.027905 -0.021808 0.000814 0.462445 -0.017553 14 H -0.007949 -0.011375 -0.001734 -0.007563 0.400900 0.012171 15 C 0.062197 -0.042315 -0.000362 -0.027486 -0.004762 0.002043 16 H -0.003823 0.009234 0.004900 -0.008050 -0.002229 0.000550 17 H 0.003815 -0.001645 -0.000979 -0.002665 0.001414 0.000177 18 H 0.005856 -0.000598 -0.001130 0.002016 -0.000465 0.000038 19 O 0.017825 0.015676 -0.010300 -0.003092 0.005462 -0.000448 20 O -0.019090 0.024786 -0.020512 -0.030853 0.003080 0.000896 21 O -0.057483 0.066248 -0.003115 0.024552 0.007949 0.002047 22 O -0.002633 0.018052 0.000295 -0.010017 0.014731 -0.024374 23 H 0.011731 -0.013639 0.000736 -0.001148 -0.000964 0.003062 13 14 15 16 17 18 1 C 0.000665 -0.000526 -0.168118 0.038733 -0.032269 -0.032867 2 H 0.000156 0.000092 -0.008764 0.001599 -0.004450 0.004628 3 H -0.000025 0.000021 0.009930 0.002870 -0.002456 -0.002751 4 H -0.000074 0.000054 -0.052211 -0.002671 0.003810 -0.017101 5 C -0.017539 0.008149 -0.693712 -0.065424 0.047153 -0.153750 6 C -0.013614 0.000168 -0.090016 -0.071522 -0.021174 0.039428 7 H -0.002030 -0.007949 0.062197 -0.003823 0.003815 0.005856 8 C -0.027905 -0.011375 -0.042315 0.009234 -0.001645 -0.000598 9 H -0.021808 -0.001734 -0.000362 0.004900 -0.000979 -0.001130 10 H 0.000814 -0.007563 -0.027486 -0.008050 -0.002665 0.002016 11 C 0.462445 0.400900 -0.004762 -0.002229 0.001414 -0.000465 12 H -0.017553 0.012171 0.002043 0.000550 0.000177 0.000038 13 H 0.388792 -0.003309 0.000872 -0.000676 -0.000321 0.000037 14 H -0.003309 0.351110 -0.000458 -0.000080 0.000025 -0.000048 15 C 0.000872 -0.000458 6.974357 0.380001 0.367458 0.518009 16 H -0.000676 -0.000080 0.380001 0.426688 -0.026488 -0.009761 17 H -0.000321 0.000025 0.367458 -0.026488 0.379345 -0.000791 18 H 0.000037 -0.000048 0.518009 -0.009761 -0.000791 0.442279 19 O 0.001355 -0.000706 0.043602 -0.010014 -0.004477 0.003827 20 O 0.000521 0.000404 -0.019689 0.007683 -0.000414 -0.000228 21 O 0.001412 -0.003010 0.042977 -0.000062 0.012286 0.000851 22 O -0.000882 0.005111 -0.003037 0.000362 -0.000857 -0.000729 23 H -0.000317 -0.000429 0.001306 0.000157 -0.000432 -0.000028 19 20 21 22 23 1 C -0.003987 0.031727 0.006358 0.000954 0.003198 2 H -0.001128 0.000587 0.019345 -0.003311 -0.000818 3 H 0.032899 -0.004295 0.002143 -0.003014 0.000786 4 H 0.011706 -0.000451 -0.004338 -0.000362 -0.000689 5 C -0.489540 -0.116649 -0.085086 0.022322 -0.002138 6 C 0.277709 0.043982 -0.165797 -0.159971 0.008000 7 H 0.017825 -0.019090 -0.057483 -0.002633 0.011731 8 C 0.015676 0.024786 0.066248 0.018052 -0.013639 9 H -0.010300 -0.020512 -0.003115 0.000295 0.000736 10 H -0.003092 -0.030853 0.024552 -0.010017 -0.001148 11 C 0.005462 0.003080 0.007949 0.014731 -0.000964 12 H -0.000448 0.000896 0.002047 -0.024374 0.003062 13 H 0.001355 0.000521 0.001412 -0.000882 -0.000317 14 H -0.000706 0.000404 -0.003010 0.005111 -0.000429 15 C 0.043602 -0.019689 0.042977 -0.003037 0.001306 16 H -0.010014 0.007683 -0.000062 0.000362 0.000157 17 H -0.004477 -0.000414 0.012286 -0.000857 -0.000432 18 H 0.003827 -0.000228 0.000851 -0.000729 -0.000028 19 O 8.689985 -0.253804 0.016577 -0.000860 -0.000115 20 O -0.253804 8.746838 0.001067 0.000130 -0.000047 21 O 0.016577 0.001067 8.804470 -0.176090 0.045944 22 O -0.000860 0.000130 -0.176090 8.549690 0.080152 23 H -0.000115 -0.000047 0.045944 0.080152 0.728340 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.080657 -0.005910 -0.005459 0.031405 -0.042514 0.000966 2 H -0.005910 -0.002704 0.003146 -0.001898 0.015459 -0.008031 3 H -0.005459 0.003146 -0.002371 -0.003672 0.004254 0.002495 4 H 0.031405 -0.001898 -0.003672 0.019013 -0.038368 0.000656 5 C -0.042514 0.015459 0.004254 -0.038368 -0.094623 0.108042 6 C 0.000966 -0.008031 0.002495 0.000656 0.108042 0.020576 7 H -0.026706 0.000002 0.001661 -0.004999 -0.006482 -0.049358 8 C -0.007501 0.000227 -0.000177 -0.001299 0.019413 -0.031084 9 H -0.002373 0.000096 -0.000058 -0.000408 -0.007359 -0.011371 10 H -0.002926 -0.000087 -0.000012 -0.000481 0.000381 -0.019563 11 C 0.001151 0.000105 0.000028 0.000145 0.003099 0.013343 12 H 0.000467 0.000015 0.000021 0.000047 -0.000657 -0.000626 13 H -0.000049 -0.000037 -0.000005 0.000039 0.002473 0.000793 14 H 0.000080 0.000040 0.000030 -0.000055 -0.000591 0.000617 15 C -0.012864 0.000913 0.000780 -0.003065 0.008937 0.020266 16 H 0.004609 0.000458 -0.000023 0.001442 -0.002344 0.009351 17 H -0.002679 -0.000545 -0.000020 -0.000942 0.000430 -0.002266 18 H -0.004200 -0.000720 0.000282 -0.001309 0.003091 -0.001928 19 O 0.011807 -0.000233 -0.002151 0.011887 -0.017323 -0.053674 20 O -0.000558 0.000081 0.000019 -0.001848 0.031413 0.010247 21 O -0.005763 -0.000133 0.000397 -0.001630 -0.002958 -0.010427 22 O 0.000173 0.000071 -0.000039 -0.000005 -0.000377 0.002200 23 H 0.000117 0.000154 -0.000078 0.000011 -0.001062 0.000724 7 8 9 10 11 12 1 C -0.026706 -0.007501 -0.002373 -0.002926 0.001151 0.000467 2 H 0.000002 0.000227 0.000096 -0.000087 0.000105 0.000015 3 H 0.001661 -0.000177 -0.000058 -0.000012 0.000028 0.000021 4 H -0.004999 -0.001299 -0.000408 -0.000481 0.000145 0.000047 5 C -0.006482 0.019413 -0.007359 0.000381 0.003099 -0.000657 6 C -0.049358 -0.031084 -0.011371 -0.019563 0.013343 -0.000626 7 H 0.051554 0.011137 0.008788 0.007852 -0.009792 -0.003012 8 C 0.011137 0.015353 0.005957 0.000708 -0.010650 0.000444 9 H 0.008788 0.005957 0.009371 0.003789 -0.004478 -0.001361 10 H 0.007852 0.000708 0.003789 0.016381 -0.007268 -0.003311 11 C -0.009792 -0.010650 -0.004478 -0.007268 0.015117 0.001820 12 H -0.003012 0.000444 -0.001361 -0.003311 0.001820 0.004912 13 H -0.000070 -0.001489 0.000676 0.000556 0.000091 -0.001050 14 H -0.002533 -0.000473 -0.001760 -0.001299 0.001782 0.002111 15 C 0.000680 -0.001729 -0.002050 0.002197 0.000656 0.000098 16 H -0.001967 -0.000974 -0.002485 -0.000895 0.000525 0.000252 17 H 0.000556 0.000405 0.000313 0.000395 -0.000162 -0.000047 18 H 0.000359 0.000398 0.000302 0.000053 0.000065 -0.000010 19 O 0.028865 0.000024 0.014983 0.004601 -0.003664 -0.000806 20 O -0.012990 -0.000247 -0.014468 -0.004520 0.002298 0.000578 21 O 0.010060 0.006059 0.001361 0.002015 -0.002160 -0.000351 22 O -0.001246 -0.000895 -0.000185 -0.000165 0.000530 0.000304 23 H 0.000299 0.000002 -0.000004 0.000062 -0.000049 -0.000067 13 14 15 16 17 18 1 C -0.000049 0.000080 -0.012864 0.004609 -0.002679 -0.004200 2 H -0.000037 0.000040 0.000913 0.000458 -0.000545 -0.000720 3 H -0.000005 0.000030 0.000780 -0.000023 -0.000020 0.000282 4 H 0.000039 -0.000055 -0.003065 0.001442 -0.000942 -0.001309 5 C 0.002473 -0.000591 0.008937 -0.002344 0.000430 0.003091 6 C 0.000793 0.000617 0.020266 0.009351 -0.002266 -0.001928 7 H -0.000070 -0.002533 0.000680 -0.001967 0.000556 0.000359 8 C -0.001489 -0.000473 -0.001729 -0.000974 0.000405 0.000398 9 H 0.000676 -0.001760 -0.002050 -0.002485 0.000313 0.000302 10 H 0.000556 -0.001299 0.002197 -0.000895 0.000395 0.000053 11 C 0.000091 0.001782 0.000656 0.000525 -0.000162 0.000065 12 H -0.001050 0.002111 0.000098 0.000252 -0.000047 -0.000010 13 H -0.001296 -0.000490 -0.000018 0.000063 0.000013 -0.000004 14 H -0.000490 0.002405 0.000126 0.000069 -0.000014 0.000008 15 C -0.000018 0.000126 -0.011043 -0.006781 0.004961 0.003215 16 H 0.000063 0.000069 -0.006781 0.000817 -0.000094 0.000760 17 H 0.000013 -0.000014 0.004961 -0.000094 -0.001718 0.000526 18 H -0.000004 0.000008 0.003215 0.000760 0.000526 -0.001404 19 O -0.000444 -0.000781 -0.006136 0.001356 0.000141 -0.001988 20 O 0.000107 0.000667 -0.003988 -0.006271 0.000383 0.001712 21 O 0.000272 -0.000437 -0.000175 -0.000767 0.000216 0.000132 22 O -0.000052 0.000269 -0.000079 0.000008 0.000019 -0.000009 23 H 0.000017 -0.000021 -0.000083 -0.000026 0.000023 0.000007 19 20 21 22 23 1 C 0.011807 -0.000558 -0.005763 0.000173 0.000117 2 H -0.000233 0.000081 -0.000133 0.000071 0.000154 3 H -0.002151 0.000019 0.000397 -0.000039 -0.000078 4 H 0.011887 -0.001848 -0.001630 -0.000005 0.000011 5 C -0.017323 0.031413 -0.002958 -0.000377 -0.001062 6 C -0.053674 0.010247 -0.010427 0.002200 0.000724 7 H 0.028865 -0.012990 0.010060 -0.001246 0.000299 8 C 0.000024 -0.000247 0.006059 -0.000895 0.000002 9 H 0.014983 -0.014468 0.001361 -0.000185 -0.000004 10 H 0.004601 -0.004520 0.002015 -0.000165 0.000062 11 C -0.003664 0.002298 -0.002160 0.000530 -0.000049 12 H -0.000806 0.000578 -0.000351 0.000304 -0.000067 13 H -0.000444 0.000107 0.000272 -0.000052 0.000017 14 H -0.000781 0.000667 -0.000437 0.000269 -0.000021 15 C -0.006136 -0.003988 -0.000175 -0.000079 -0.000083 16 H 0.001356 -0.006271 -0.000767 0.000008 -0.000026 17 H 0.000141 0.000383 0.000216 0.000019 0.000023 18 H -0.001988 0.001712 0.000132 -0.000009 0.000007 19 O 0.471306 -0.167249 0.002469 -0.000227 0.000078 20 O -0.167249 0.873131 -0.001169 0.000099 0.000007 21 O 0.002469 -0.001169 0.006460 -0.000240 -0.000134 22 O -0.000227 0.000099 -0.000240 0.000805 0.000060 23 H 0.000078 0.000007 -0.000134 0.000060 -0.000094 Mulliken charges and spin densities: 1 2 1 C -1.410298 0.011930 2 H 0.312553 0.000468 3 H 0.246967 -0.000953 4 H 0.245639 0.004667 5 C 1.766105 -0.017667 6 C 0.743879 0.001948 7 H 0.442219 0.002655 8 C -0.664570 0.003609 9 H 0.340470 -0.002725 10 H 0.219633 -0.001541 11 C -1.125757 0.002530 12 H 0.313150 -0.000231 13 H 0.248985 0.000096 14 H 0.258980 -0.000250 15 C -1.291820 -0.005181 16 H 0.328024 -0.002918 17 H 0.283936 -0.000104 18 H 0.203277 -0.000664 19 O -0.338151 0.292840 20 O -0.395669 0.707433 21 O -0.559245 0.003098 22 O -0.305660 0.001018 23 H 0.137352 -0.000058 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.605139 0.016112 5 C 1.766105 -0.017667 6 C 1.186099 0.004603 8 C -0.104467 -0.000656 11 C -0.304641 0.002145 15 C -0.476583 -0.008868 19 O -0.338151 0.292840 20 O -0.395669 0.707433 21 O -0.559245 0.003098 22 O -0.168308 0.000959 Electronic spatial extent (au): = 1626.7062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5304 Y= -2.4928 Z= 0.1495 Tot= 2.5529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.1400 YY= -57.1813 ZZ= -61.3028 XY= -3.2922 XZ= 4.0926 YZ= 3.1697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2653 YY= 4.6934 ZZ= 0.5719 XY= -3.2922 XZ= 4.0926 YZ= 3.1697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3976 YYY= -22.5602 ZZZ= -2.9895 XYY= -16.9364 XXY= -16.8844 XXZ= 2.0777 XZZ= -0.7948 YZZ= -2.1690 YYZ= -3.8911 XYZ= -1.9932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1141.3380 YYYY= -631.8270 ZZZZ= -259.7258 XXXY= 21.9563 XXXZ= 10.1646 YYYX= 63.3221 YYYZ= 11.8065 ZZZX= -2.5709 ZZZY= -0.6178 XXYY= -281.4190 XXZZ= -234.2675 YYZZ= -155.3589 XXYZ= 14.3175 YYXZ= 9.1355 ZZXY= 9.9700 N-N= 6.062307237826D+02 E-N=-2.470141577061D+03 KE= 5.337027260504D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00278 3.12585 1.11538 1.04267 2 H(1) 0.00005 0.20996 0.07492 0.07003 3 H(1) -0.00012 -0.52800 -0.18840 -0.17612 4 H(1) -0.00005 -0.20144 -0.07188 -0.06719 5 C(13) -0.00917 -10.30620 -3.67751 -3.43778 6 C(13) 0.01509 16.96661 6.05411 5.65945 7 H(1) -0.00001 -0.04741 -0.01692 -0.01581 8 C(13) 0.00207 2.32930 0.83115 0.77697 9 H(1) 0.00013 0.59561 0.21253 0.19868 10 H(1) -0.00005 -0.20760 -0.07408 -0.06925 11 C(13) 0.00088 0.98589 0.35179 0.32886 12 H(1) 0.00003 0.12454 0.04444 0.04154 13 H(1) -0.00002 -0.10493 -0.03744 -0.03500 14 H(1) -0.00002 -0.07255 -0.02589 -0.02420 15 C(13) 0.00027 0.30780 0.10983 0.10267 16 H(1) -0.00014 -0.61731 -0.22027 -0.20591 17 H(1) -0.00045 -2.01171 -0.71783 -0.67103 18 H(1) 0.00022 0.99676 0.35567 0.33248 19 O(17) 0.04011 -24.31191 -8.67509 -8.10958 20 O(17) 0.03831 -23.22392 -8.28687 -7.74667 21 O(17) 0.00367 -2.22650 -0.79447 -0.74268 22 O(17) -0.00005 0.03041 0.01085 0.01014 23 H(1) -0.00002 -0.08170 -0.02915 -0.02725 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005319 0.011990 -0.006671 2 Atom -0.001710 0.003730 -0.002020 3 Atom -0.003041 0.006204 -0.003162 4 Atom -0.004150 0.009210 -0.005060 5 Atom 0.000584 0.003207 -0.003791 6 Atom 0.021107 -0.008734 -0.012372 7 Atom 0.006958 -0.003568 -0.003390 8 Atom 0.010411 -0.006108 -0.004303 9 Atom 0.015600 -0.006156 -0.009444 10 Atom 0.003070 -0.003121 0.000051 11 Atom 0.004685 -0.002223 -0.002462 12 Atom 0.002044 -0.000963 -0.001081 13 Atom 0.001993 -0.000735 -0.001258 14 Atom 0.002821 -0.001469 -0.001353 15 Atom -0.006410 -0.002905 0.009315 16 Atom -0.005344 -0.005716 0.011060 17 Atom -0.001912 -0.000182 0.002094 18 Atom -0.005430 0.001193 0.004237 19 Atom 0.951841 -0.347214 -0.604627 20 Atom 1.786597 -0.640590 -1.146007 21 Atom -0.002198 -0.007769 0.009967 22 Atom 0.008990 -0.002009 -0.006980 23 Atom 0.000764 0.000342 -0.001106 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005795 0.000534 0.001220 2 Atom 0.002088 -0.000471 -0.001352 3 Atom 0.003508 0.001329 0.003490 4 Atom -0.002089 0.000123 -0.000947 5 Atom 0.004874 -0.005071 -0.005888 6 Atom -0.002629 -0.001288 -0.000747 7 Atom 0.004887 0.003666 0.000869 8 Atom 0.000386 -0.005154 0.000410 9 Atom -0.005670 -0.004955 0.001716 10 Atom -0.000022 -0.004599 0.000264 11 Atom -0.001235 -0.000053 -0.000018 12 Atom 0.000077 -0.000543 -0.000055 13 Atom -0.001099 -0.000541 0.000258 14 Atom -0.000620 0.000772 -0.000107 15 Atom 0.003763 -0.000100 -0.007667 16 Atom 0.001803 -0.006093 -0.004806 17 Atom 0.001724 -0.002047 -0.003654 18 Atom -0.001352 0.001706 -0.007812 19 Atom -0.901674 0.565360 -0.351686 20 Atom -1.717985 1.079030 -0.574957 21 Atom 0.006350 -0.012278 -0.003394 22 Atom 0.004152 -0.001455 -0.000548 23 Atom 0.001335 -0.000049 0.000083 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0071 -0.959 -0.342 -0.320 0.8944 -0.2471 -0.3728 1 C(13) Bbb -0.0067 -0.898 -0.320 -0.300 0.3400 -0.1659 0.9257 Bcc 0.0138 1.857 0.663 0.619 0.2906 0.9547 0.0644 Baa -0.0024 -1.291 -0.461 -0.431 0.9482 -0.2973 0.1115 2 H(1) Bbb -0.0023 -1.239 -0.442 -0.413 -0.0417 0.2315 0.9719 Bcc 0.0047 2.530 0.903 0.844 0.3148 0.9263 -0.2071 Baa -0.0044 -2.368 -0.845 -0.790 -0.5930 -0.0677 0.8023 3 H(1) Bbb -0.0041 -2.205 -0.787 -0.735 0.7443 -0.4262 0.5142 Bcc 0.0086 4.573 1.632 1.525 0.3072 0.9021 0.3031 Baa -0.0051 -2.733 -0.975 -0.912 0.0223 0.0691 0.9974 4 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 0.9883 0.1487 -0.0324 Bcc 0.0096 5.117 1.826 1.707 -0.1506 0.9865 -0.0650 Baa -0.0079 -1.059 -0.378 -0.353 0.3465 0.3164 0.8831 5 C(13) Bbb -0.0031 -0.419 -0.149 -0.140 0.7598 -0.6468 -0.0663 Bcc 0.0110 1.478 0.527 0.493 0.5502 0.6939 -0.4645 Baa -0.0126 -1.693 -0.604 -0.565 0.0546 0.2241 0.9730 6 C(13) Bbb -0.0088 -1.176 -0.420 -0.392 0.0756 0.9708 -0.2278 Bcc 0.0214 2.869 1.024 0.957 0.9956 -0.0860 -0.0361 Baa -0.0057 -3.039 -1.084 -1.014 -0.4254 0.8285 0.3642 7 H(1) Bbb -0.0042 -2.256 -0.805 -0.752 -0.0988 -0.4425 0.8913 Bcc 0.0099 5.295 1.889 1.766 0.8996 0.3432 0.2701 Baa -0.0065 -0.877 -0.313 -0.293 -0.2026 0.7670 -0.6088 8 C(13) Bbb -0.0055 -0.739 -0.264 -0.246 0.2222 0.6415 0.7342 Bcc 0.0120 1.616 0.577 0.539 0.9537 0.0135 -0.3004 Baa -0.0105 -5.610 -2.002 -1.871 0.1410 -0.1984 0.9699 9 H(1) Bbb -0.0075 -3.985 -1.422 -1.329 0.2672 0.9510 0.1557 Bcc 0.0180 9.595 3.424 3.201 0.9533 -0.2372 -0.1871 Baa -0.0034 -1.823 -0.651 -0.608 0.4759 -0.5650 0.6740 10 H(1) Bbb -0.0030 -1.594 -0.569 -0.532 0.3437 0.8249 0.4488 Bcc 0.0064 3.417 1.219 1.140 0.8095 -0.0181 -0.5868 Baa -0.0025 -0.333 -0.119 -0.111 0.0978 0.5314 0.8415 11 C(13) Bbb -0.0024 -0.325 -0.116 -0.108 0.1402 0.8297 -0.5403 Bcc 0.0049 0.657 0.235 0.219 0.9853 -0.1708 -0.0066 Baa -0.0012 -0.630 -0.225 -0.210 0.1587 0.1889 0.9691 12 H(1) Bbb -0.0010 -0.511 -0.182 -0.170 -0.0582 0.9816 -0.1818 Bcc 0.0021 1.141 0.407 0.380 0.9856 0.0275 -0.1668 Baa -0.0014 -0.730 -0.261 -0.244 0.0615 -0.2829 0.9572 13 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 0.3616 0.9002 0.2428 Bcc 0.0025 1.321 0.471 0.441 0.9303 -0.3312 -0.1576 Baa -0.0016 -0.831 -0.296 -0.277 0.1454 0.9889 -0.0300 14 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 -0.1683 0.0547 0.9842 Bcc 0.0030 1.626 0.580 0.542 0.9749 -0.1381 0.1744 Baa -0.0099 -1.331 -0.475 -0.444 0.7029 -0.6619 -0.2602 15 C(13) Bbb -0.0032 -0.436 -0.156 -0.145 0.7055 0.6025 0.3733 Bcc 0.0132 1.767 0.630 0.589 -0.0903 -0.4460 0.8905 Baa -0.0074 -3.975 -1.418 -1.326 0.8940 -0.4064 0.1888 16 H(1) Bbb -0.0069 -3.700 -1.320 -1.234 0.3269 0.8796 0.3456 Bcc 0.0144 7.675 2.738 2.560 -0.3065 -0.2473 0.9192 Baa -0.0030 -1.614 -0.576 -0.538 -0.6441 0.7206 0.2568 17 H(1) Bbb -0.0027 -1.437 -0.513 -0.479 0.6899 0.4021 0.6019 Bcc 0.0057 3.051 1.089 1.018 -0.3305 -0.5649 0.7561 Baa -0.0057 -3.053 -1.090 -1.018 0.9877 0.0173 -0.1557 18 H(1) Bbb -0.0052 -2.796 -0.998 -0.933 0.0849 0.7763 0.6246 Bcc 0.0110 5.849 2.087 1.951 0.1316 -0.6301 0.7653 Baa -0.8592 62.174 22.185 20.739 0.1595 0.7342 0.6599 19 O(17) Bbb -0.7530 54.490 19.443 18.176 -0.5026 -0.5149 0.6944 Bcc 1.6123 -116.663 -41.628 -38.915 0.8497 -0.4425 0.2869 Baa -1.5362 111.156 39.663 37.078 0.3279 0.8682 0.3725 20 O(17) Bbb -1.4978 108.381 38.673 36.152 -0.4084 -0.2253 0.8845 Bcc 3.0340 -219.537 -78.336 -73.230 0.8519 -0.4422 0.2807 Baa -0.0131 0.945 0.337 0.315 0.6975 -0.6619 0.2744 21 O(17) Bbb -0.0060 0.434 0.155 0.145 0.4740 0.7135 0.5160 Bcc 0.0191 -1.379 -0.492 -0.460 -0.5373 -0.2298 0.8114 Baa -0.0071 0.515 0.184 0.172 0.0790 0.0427 0.9960 22 O(17) Bbb -0.0034 0.246 0.088 0.082 -0.3193 0.9475 -0.0153 Bcc 0.0105 -0.761 -0.272 -0.254 0.9443 0.3168 -0.0885 Baa -0.0011 -0.605 -0.216 -0.202 0.1732 -0.2108 0.9621 23 H(1) Bbb -0.0008 -0.412 -0.147 -0.137 -0.6262 0.7304 0.2727 Bcc 0.0019 1.016 0.363 0.339 0.7602 0.6497 0.0055 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000770204 0.000760912 0.000680943 2 1 0.001544545 0.003022569 -0.001630094 3 1 0.000667712 0.000814262 0.003769031 4 1 -0.003675791 0.001266708 0.000204599 5 6 0.002287860 0.004046454 -0.003403557 6 6 -0.002576385 -0.004540439 0.003456037 7 1 0.000868426 0.000671473 0.002800409 8 6 0.000229816 -0.000716854 -0.000516035 9 1 -0.002221251 -0.002862251 0.001105242 10 1 -0.000196342 -0.000473274 -0.003653171 11 6 0.000959913 -0.000129034 0.000025884 12 1 0.002952595 0.002057602 -0.001115223 13 1 0.001082062 -0.003966804 -0.001300620 14 1 0.000859697 -0.000367500 0.003965490 15 6 -0.000525598 -0.000402300 -0.001094559 16 1 -0.000013599 -0.002957935 -0.001725610 17 1 0.001612005 0.002038103 -0.002637863 18 1 -0.003697287 0.000953779 -0.000861872 19 8 0.001891527 0.012258960 0.012653584 20 8 -0.007242248 -0.018598192 -0.007289255 21 8 -0.008760121 0.003147438 -0.011989042 22 8 0.015686247 -0.007750329 0.006455345 23 1 -0.000963581 0.011726652 0.002100338 ------------------------------------------------------------------- Cartesian Forces: Max 0.018598192 RMS 0.005015520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021191260 RMS 0.003718467 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 0.00309 0.00358 0.00364 0.00381 Eigenvalues --- 0.00474 0.00523 0.01072 0.03447 0.03714 Eigenvalues --- 0.03846 0.04685 0.04799 0.05408 0.05557 Eigenvalues --- 0.05559 0.05594 0.05702 0.05842 0.05863 Eigenvalues --- 0.07346 0.07857 0.08439 0.12282 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16331 Eigenvalues --- 0.16757 0.17180 0.19653 0.21934 0.25000 Eigenvalues --- 0.25000 0.26802 0.29006 0.29344 0.29508 Eigenvalues --- 0.30166 0.32335 0.33999 0.34036 0.34089 Eigenvalues --- 0.34113 0.34118 0.34152 0.34228 0.34234 Eigenvalues --- 0.34273 0.34341 0.34463 0.34734 0.37171 Eigenvalues --- 0.38664 0.52401 0.62007 RFO step: Lambda=-4.07758342D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03633717 RMS(Int)= 0.00072009 Iteration 2 RMS(Cart)= 0.00074459 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06555 -0.00372 0.00000 -0.01067 -0.01067 2.05489 R2 2.07075 -0.00385 0.00000 -0.01113 -0.01113 2.05962 R3 2.06871 -0.00383 0.00000 -0.01105 -0.01105 2.05766 R4 2.88955 -0.00689 0.00000 -0.02302 -0.02302 2.86653 R5 2.94834 -0.00858 0.00000 -0.03154 -0.03154 2.91681 R6 2.87635 -0.00683 0.00000 -0.02233 -0.02233 2.85401 R7 2.83536 -0.00985 0.00000 -0.03008 -0.03008 2.80529 R8 2.07181 -0.00296 0.00000 -0.00858 -0.00858 2.06322 R9 2.89291 -0.00732 0.00000 -0.02460 -0.02460 2.86831 R10 2.73410 -0.00980 0.00000 -0.02509 -0.02509 2.70901 R11 2.07131 -0.00376 0.00000 -0.01088 -0.01088 2.06042 R12 2.07270 -0.00367 0.00000 -0.01064 -0.01064 2.06205 R13 2.89991 -0.00648 0.00000 -0.02204 -0.02204 2.87787 R14 2.06758 -0.00373 0.00000 -0.01074 -0.01074 2.05685 R15 2.07140 -0.00431 0.00000 -0.01247 -0.01247 2.05892 R16 2.07332 -0.00403 0.00000 -0.01171 -0.01171 2.06161 R17 2.06108 -0.00335 0.00000 -0.00954 -0.00954 2.05155 R18 2.06937 -0.00364 0.00000 -0.01051 -0.01051 2.05886 R19 2.06946 -0.00387 0.00000 -0.01118 -0.01118 2.05828 R20 2.49387 -0.02119 0.00000 -0.03395 -0.03395 2.45991 R21 2.75589 -0.01745 0.00000 -0.04644 -0.04644 2.70945 R22 1.84217 -0.01193 0.00000 -0.02260 -0.02260 1.81958 A1 1.89674 0.00059 0.00000 0.00287 0.00286 1.89960 A2 1.89680 0.00062 0.00000 0.00371 0.00371 1.90051 A3 1.92000 -0.00057 0.00000 -0.00384 -0.00385 1.91615 A4 1.89049 0.00081 0.00000 0.00567 0.00566 1.89615 A5 1.93832 -0.00072 0.00000 -0.00439 -0.00440 1.93392 A6 1.92064 -0.00066 0.00000 -0.00363 -0.00363 1.91701 A7 1.94068 -0.00036 0.00000 -0.00373 -0.00375 1.93693 A8 1.96027 0.00039 0.00000 0.00144 0.00141 1.96167 A9 1.77847 0.00040 0.00000 0.00789 0.00789 1.78636 A10 1.99488 -0.00041 0.00000 -0.00635 -0.00636 1.98852 A11 1.83769 0.00024 0.00000 0.00220 0.00221 1.83990 A12 1.93564 -0.00019 0.00000 0.00030 0.00029 1.93593 A13 1.87112 0.00046 0.00000 0.00134 0.00134 1.87246 A14 2.02214 -0.00165 0.00000 -0.01086 -0.01087 2.01127 A15 1.82970 0.00026 0.00000 -0.00107 -0.00108 1.82862 A16 1.92606 0.00043 0.00000 0.00318 0.00316 1.92922 A17 1.87382 -0.00005 0.00000 0.00611 0.00610 1.87992 A18 1.93314 0.00063 0.00000 0.00226 0.00222 1.93536 A19 1.89721 0.00014 0.00000 -0.00163 -0.00162 1.89559 A20 1.89436 0.00029 0.00000 -0.00099 -0.00099 1.89337 A21 1.97961 -0.00156 0.00000 -0.00818 -0.00818 1.97144 A22 1.86367 -0.00012 0.00000 0.00340 0.00338 1.86705 A23 1.91215 0.00077 0.00000 0.00506 0.00504 1.91718 A24 1.91318 0.00056 0.00000 0.00294 0.00292 1.91610 A25 1.94812 -0.00061 0.00000 -0.00420 -0.00421 1.94391 A26 1.92193 -0.00004 0.00000 0.00039 0.00039 1.92232 A27 1.94198 -0.00065 0.00000 -0.00411 -0.00412 1.93786 A28 1.88790 0.00037 0.00000 0.00249 0.00249 1.89039 A29 1.88085 0.00054 0.00000 0.00216 0.00214 1.88299 A30 1.88075 0.00046 0.00000 0.00375 0.00375 1.88450 A31 1.95456 -0.00075 0.00000 -0.00473 -0.00474 1.94982 A32 1.89798 -0.00071 0.00000 -0.00446 -0.00447 1.89351 A33 1.92533 -0.00049 0.00000 -0.00267 -0.00267 1.92266 A34 1.89797 0.00068 0.00000 0.00356 0.00355 1.90152 A35 1.89165 0.00068 0.00000 0.00436 0.00436 1.89600 A36 1.89533 0.00064 0.00000 0.00433 0.00432 1.89965 A37 2.01328 -0.00385 0.00000 -0.01516 -0.01516 1.99812 A38 1.89450 -0.00265 0.00000 -0.01042 -0.01042 1.88408 A39 1.74620 -0.00088 0.00000 -0.00539 -0.00539 1.74081 D1 -1.17217 0.00033 0.00000 0.00628 0.00627 -1.16590 D2 1.08818 -0.00020 0.00000 -0.00439 -0.00440 1.08378 D3 -3.12282 -0.00001 0.00000 0.00124 0.00125 -3.12157 D4 0.92842 0.00022 0.00000 0.00449 0.00449 0.93291 D5 -3.09441 -0.00031 0.00000 -0.00617 -0.00618 -3.10059 D6 -1.02223 -0.00012 0.00000 -0.00054 -0.00053 -1.02276 D7 3.02162 0.00034 0.00000 0.00637 0.00637 3.02799 D8 -1.00122 -0.00020 0.00000 -0.00429 -0.00430 -1.00551 D9 1.07097 -0.00001 0.00000 0.00134 0.00135 1.07232 D10 -0.94511 -0.00041 0.00000 -0.01912 -0.01910 -0.96421 D11 -3.10399 -0.00019 0.00000 -0.01679 -0.01677 -3.12076 D12 1.04286 -0.00016 0.00000 -0.01212 -0.01212 1.03074 D13 3.09615 -0.00029 0.00000 -0.01240 -0.01241 3.08374 D14 0.93727 -0.00007 0.00000 -0.01007 -0.01008 0.92719 D15 -1.19906 -0.00004 0.00000 -0.00541 -0.00543 -1.20449 D16 0.96758 0.00002 0.00000 -0.01049 -0.01048 0.95710 D17 -1.19130 0.00025 0.00000 -0.00816 -0.00815 -1.19945 D18 2.95555 0.00027 0.00000 -0.00349 -0.00350 2.95205 D19 3.01258 0.00041 0.00000 0.00750 0.00750 3.02007 D20 -1.17271 0.00032 0.00000 0.00601 0.00601 -1.16670 D21 0.90410 0.00038 0.00000 0.00698 0.00698 0.91108 D22 -1.03863 -0.00009 0.00000 -0.00198 -0.00198 -1.04061 D23 1.05927 -0.00019 0.00000 -0.00347 -0.00347 1.05581 D24 3.13608 -0.00012 0.00000 -0.00250 -0.00250 3.13358 D25 1.03533 -0.00020 0.00000 -0.00326 -0.00326 1.03207 D26 3.13324 -0.00029 0.00000 -0.00475 -0.00475 3.12849 D27 -1.07314 -0.00023 0.00000 -0.00378 -0.00378 -1.07692 D28 -2.66382 -0.00036 0.00000 -0.01633 -0.01633 -2.68015 D29 1.59228 -0.00021 0.00000 -0.01626 -0.01627 1.57601 D30 -0.57420 0.00024 0.00000 -0.01010 -0.01010 -0.58430 D31 0.86665 0.00007 0.00000 0.00620 0.00619 0.87283 D32 -1.15419 -0.00001 0.00000 0.00358 0.00359 -1.15061 D33 2.99819 0.00011 0.00000 0.00599 0.00599 3.00418 D34 -1.26331 0.00034 0.00000 0.00990 0.00990 -1.25341 D35 2.99904 0.00025 0.00000 0.00729 0.00730 3.00633 D36 0.86823 0.00037 0.00000 0.00970 0.00970 0.87794 D37 2.94725 -0.00026 0.00000 -0.00114 -0.00115 2.94611 D38 0.92641 -0.00035 0.00000 -0.00375 -0.00375 0.92266 D39 -1.20439 -0.00023 0.00000 -0.00134 -0.00134 -1.20573 D40 -2.50331 -0.00043 0.00000 0.01237 0.01236 -2.49095 D41 -0.51725 0.00018 0.00000 0.01601 0.01600 -0.50125 D42 1.58673 0.00104 0.00000 0.02503 0.02504 1.61177 D43 1.06314 -0.00002 0.00000 0.00297 0.00298 1.06611 D44 -3.12291 0.00001 0.00000 0.00362 0.00362 -3.11928 D45 -1.03870 0.00015 0.00000 0.00593 0.00592 -1.03277 D46 -3.09683 -0.00036 0.00000 -0.00105 -0.00105 -3.09788 D47 -0.99969 -0.00032 0.00000 -0.00039 -0.00041 -1.00010 D48 1.08452 -0.00018 0.00000 0.00191 0.00190 1.08641 D49 -1.05716 0.00027 0.00000 0.00769 0.00771 -1.04946 D50 1.03998 0.00030 0.00000 0.00834 0.00835 1.04833 D51 3.12419 0.00044 0.00000 0.01065 0.01066 3.13484 D52 2.10501 -0.00087 0.00000 -0.09299 -0.09299 2.01202 Item Value Threshold Converged? Maximum Force 0.021191 0.000450 NO RMS Force 0.003718 0.000300 NO Maximum Displacement 0.174877 0.001800 NO RMS Displacement 0.036227 0.001200 NO Predicted change in Energy=-2.086804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280513 -1.807313 -0.525895 2 1 0 0.741374 -2.556668 0.048762 3 1 0 0.972719 -1.875248 -1.569226 4 1 0 2.347467 -2.015527 -0.463509 5 6 0 0.992002 -0.426618 0.032167 6 6 0 -0.485173 -0.038233 -0.190374 7 1 0 -0.687333 -0.130471 -1.259334 8 6 0 -0.873586 1.341901 0.307839 9 1 0 -0.153097 2.065390 -0.074626 10 1 0 -0.789582 1.353261 1.395733 11 6 0 -2.282321 1.747551 -0.104651 12 1 0 -3.026672 1.065258 0.301688 13 1 0 -2.504616 2.751186 0.256440 14 1 0 -2.387012 1.749591 -1.190571 15 6 0 1.456831 -0.274869 1.461100 16 1 0 1.356534 0.748395 1.809623 17 1 0 0.851363 -0.924543 2.092248 18 1 0 2.500977 -0.571935 1.549751 19 8 0 1.772098 0.451979 -0.875157 20 8 0 2.144962 1.580577 -0.344367 21 8 0 -1.236306 -1.055516 0.484899 22 8 0 -2.405919 -1.333282 -0.296494 23 1 0 -2.223769 -2.245896 -0.543662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087399 0.000000 3 H 1.089905 1.770802 0.000000 4 H 1.088869 1.770534 1.769808 0.000000 5 C 1.516902 2.144809 2.159482 2.146535 0.000000 6 C 2.521877 2.811427 2.720534 3.465277 1.543508 7 H 2.687406 3.104634 2.428179 3.660162 2.139123 8 C 3.905484 4.227773 4.157194 4.716194 2.585358 9 H 4.154119 4.709429 4.362329 4.801868 2.744587 10 H 4.238771 4.409729 4.724400 4.964533 2.863795 11 C 5.050573 5.262373 5.085758 5.976995 3.932801 12 H 5.242938 5.232637 5.304905 6.241645 4.295122 13 H 5.976551 6.225183 6.068674 6.839780 4.730230 14 H 5.152096 5.465035 4.956876 6.092620 4.201037 15 C 2.515476 2.777263 3.460990 2.743582 1.510279 16 H 3.462956 3.795062 4.295048 3.713266 2.161686 17 H 2.796091 2.617588 3.784833 3.156021 2.124062 18 H 2.706288 3.047677 3.709746 2.482084 2.145036 19 O 2.338383 3.311794 2.556701 2.566922 1.484493 20 O 3.501146 4.386503 3.849307 3.603771 2.345192 21 O 2.814478 2.520892 3.125889 3.829430 2.359203 22 O 3.723858 3.394309 3.650859 4.805001 3.532129 23 H 3.531666 3.039674 3.377380 4.577739 3.739323 6 7 8 9 10 6 C 0.000000 7 H 1.091811 0.000000 8 C 1.517844 2.158379 0.000000 9 H 2.132816 2.551616 1.090330 0.000000 10 H 2.131820 3.043238 1.091192 1.753338 0.000000 11 C 2.534978 2.721074 1.522903 2.153026 2.152880 12 H 2.814077 3.055988 2.170794 3.065829 2.506881 13 H 3.472557 3.728811 2.156150 2.471753 2.488680 14 H 2.795299 2.535403 2.168386 2.517029 3.065588 15 C 2.560223 3.466850 3.061830 3.229107 2.775149 16 H 2.830311 3.790554 2.753369 2.750247 2.267814 17 H 2.789666 3.772431 3.361002 3.826745 2.892442 18 H 3.497136 4.272138 4.073425 4.078994 3.815478 19 O 2.409255 2.556490 3.031680 2.636346 3.539980 20 O 3.092228 3.433183 3.097414 2.364081 3.419235 21 O 1.433547 2.049251 2.431157 3.350591 2.613693 22 O 2.318982 2.308106 3.141635 4.083553 3.562822 23 H 2.832190 2.710691 3.926874 4.805711 4.332676 11 12 13 14 15 11 C 0.000000 12 H 1.088436 0.000000 13 H 1.089534 1.765486 0.000000 14 H 1.090956 1.761905 1.763764 0.000000 15 C 4.530234 4.820993 5.128477 5.089688 0.000000 16 H 4.231315 4.646156 4.618661 4.900785 1.085631 17 H 4.667593 4.712172 5.305070 5.330568 1.089503 18 H 5.567495 5.898555 6.145872 6.065581 1.089195 19 O 4.325564 4.978882 4.985694 4.368235 2.466941 20 O 4.436911 5.237245 4.832170 4.613395 2.678790 21 O 3.049410 2.781485 4.018928 3.464094 2.969069 22 O 3.089274 2.548755 4.122906 3.209959 4.373811 23 H 4.017932 3.510414 5.068517 4.050809 4.631505 16 17 18 19 20 16 H 0.000000 17 H 1.770252 0.000000 18 H 1.766509 1.771965 0.000000 19 O 2.732874 3.398243 2.731271 0.000000 20 O 2.440045 3.726408 2.889245 1.301730 0.000000 21 O 3.425173 2.638008 3.915998 3.629434 4.366881 22 O 4.788023 4.059932 5.297726 4.580157 5.404016 23 H 5.227073 4.260332 5.432103 4.832740 5.810975 21 22 23 21 O 0.000000 22 O 1.433780 0.000000 23 H 1.857424 0.962878 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 6 0 1.290343 -1.804118 -0.512986 2 1 0 0.752583 -2.551753 0.065193 3 1 0 0.984481 -1.879146 -1.556399 4 1 0 2.357833 -2.008643 -0.447636 5 6 0 0.996633 -0.421068 0.036467 6 6 0 -0.481370 -0.038595 -0.190765 7 1 0 -0.681481 -0.137747 -1.259491 8 6 0 -0.874880 1.343232 0.298680 9 1 0 -0.156008 2.066695 -0.086862 10 1 0 -0.792705 1.361252 1.386624 11 6 0 -2.284185 1.742065 -0.118487 12 1 0 -3.027085 1.059863 0.290648 13 1 0 -2.510185 2.747111 0.236326 14 1 0 -2.387091 1.737392 -1.204569 15 6 0 1.458634 -0.259471 1.465237 16 1 0 1.354590 0.765507 1.807566 17 1 0 0.854142 -0.907301 2.099211 18 1 0 2.503547 -0.552763 1.557338 19 8 0 1.775496 0.454598 -0.874741 20 8 0 2.143984 1.587453 -0.349998 21 8 0 -1.230458 -1.054219 0.489261 22 8 0 -2.397915 -1.340212 -0.292390 23 1 0 -2.212529 -2.253693 -0.533883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7124523 1.0402968 0.7835495 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 613.2832441079 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 = 613.2672876835 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003447 0.000072 -0.001939 Ang= 0.45 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) = -537.177350435 A.U. after 17 cycles NFock= 17 Conv=0.32D-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 6 0.000002777 -0.000941403 0.000423089 2 1 0.000296042 -0.000127799 -0.000163724 3 1 0.000077103 -0.000118225 -0.000134801 4 1 -0.000034420 -0.000313217 -0.000146908 5 6 0.002147053 0.002008129 -0.003803607 6 6 0.000847802 -0.002451428 0.003569191 7 1 -0.000082174 0.000363997 -0.000097215 8 6 -0.000575629 0.000686490 -0.000687773 9 1 -0.000352337 0.000088244 0.000295562 10 1 -0.000047064 0.000086110 -0.000168530 11 6 -0.000006946 0.000647242 0.000272941 12 1 -0.000168390 0.000113585 -0.000014915 13 1 -0.000406270 -0.000053571 -0.000148927 14 1 -0.000141210 -0.000035749 0.000021236 15 6 0.000240234 -0.000282098 0.001056521 16 1 0.000274079 -0.000523594 0.000229305 17 1 0.000163224 0.000038905 0.000091932 18 1 0.000022243 -0.000009429 0.000283268 19 8 0.000512490 0.003178624 0.004709748 20 8 0.000102665 -0.002755913 -0.003396367 21 8 -0.004997396 0.003062775 -0.004927827 22 8 0.004155467 -0.002987105 0.003908550 23 1 -0.002029343 0.000325430 -0.001170747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004997396 RMS 0.001725859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006419473 RMS 0.001138367 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= -1.97D-03 DEPred=-2.09D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.6025D-01 Trust test= 9.46D-01 RLast= 1.53D-01 DXMaxT set to 4.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00309 0.00358 0.00365 0.00381 Eigenvalues --- 0.00474 0.00526 0.01071 0.03495 0.03732 Eigenvalues --- 0.03917 0.04754 0.04823 0.05451 0.05571 Eigenvalues --- 0.05600 0.05638 0.05742 0.05890 0.05907 Eigenvalues --- 0.07272 0.07778 0.08365 0.12222 0.15729 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16189 0.16329 Eigenvalues --- 0.16712 0.17047 0.19696 0.21943 0.23703 Eigenvalues --- 0.25022 0.27275 0.29091 0.29429 0.29905 Eigenvalues --- 0.30881 0.33002 0.34010 0.34048 0.34092 Eigenvalues --- 0.34111 0.34135 0.34191 0.34231 0.34261 Eigenvalues --- 0.34324 0.34436 0.34679 0.35540 0.37178 Eigenvalues --- 0.40159 0.52269 0.59032 RFO step: Lambda=-6.56519795D-04 EMin= 2.30106613D-03 Quartic linear search produced a step of -0.04401. Iteration 1 RMS(Cart)= 0.02132297 RMS(Int)= 0.00033460 Iteration 2 RMS(Cart)= 0.00037333 RMS(Int)= 0.00001903 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05489 -0.00015 0.00047 -0.00256 -0.00209 2.05280 R2 2.05962 0.00012 0.00049 -0.00193 -0.00144 2.05818 R3 2.05766 0.00002 0.00049 -0.00218 -0.00170 2.05597 R4 2.86653 0.00144 0.00101 -0.00001 0.00101 2.86754 R5 2.91681 0.00348 0.00139 0.00598 0.00737 2.92417 R6 2.85401 0.00171 0.00098 0.00088 0.00186 2.85587 R7 2.80529 -0.00023 0.00132 -0.00675 -0.00543 2.79986 R8 2.06322 0.00008 0.00038 -0.00151 -0.00113 2.06209 R9 2.86831 0.00169 0.00108 0.00051 0.00159 2.86990 R10 2.70901 0.00019 0.00110 -0.00460 -0.00350 2.70552 R11 2.06042 -0.00028 0.00048 -0.00297 -0.00250 2.05793 R12 2.06205 -0.00017 0.00047 -0.00263 -0.00216 2.05990 R13 2.87787 0.00081 0.00097 -0.00179 -0.00082 2.87705 R14 2.05685 0.00004 0.00047 -0.00206 -0.00159 2.05526 R15 2.05892 -0.00002 0.00055 -0.00256 -0.00201 2.05691 R16 2.06161 -0.00001 0.00052 -0.00239 -0.00187 2.05973 R17 2.05155 -0.00045 0.00042 -0.00315 -0.00273 2.04882 R18 2.05886 -0.00006 0.00046 -0.00229 -0.00183 2.05703 R19 2.05828 0.00005 0.00049 -0.00213 -0.00164 2.05665 R20 2.45991 -0.00375 0.00149 -0.01260 -0.01111 2.44881 R21 2.70945 -0.00271 0.00204 -0.01633 -0.01428 2.69517 R22 1.81958 -0.00039 0.00099 -0.00527 -0.00427 1.81530 A1 1.89960 -0.00017 -0.00013 -0.00006 -0.00019 1.89942 A2 1.90051 -0.00037 -0.00016 -0.00148 -0.00164 1.89887 A3 1.91615 0.00034 0.00017 0.00142 0.00159 1.91774 A4 1.89615 -0.00027 -0.00025 -0.00080 -0.00105 1.89510 A5 1.93392 0.00006 0.00019 -0.00051 -0.00032 1.93360 A6 1.91701 0.00039 0.00016 0.00137 0.00153 1.91855 A7 1.93693 -0.00032 0.00016 -0.00623 -0.00608 1.93086 A8 1.96167 -0.00050 -0.00006 -0.00812 -0.00819 1.95349 A9 1.78636 -0.00017 -0.00035 -0.00141 -0.00172 1.78464 A10 1.98852 0.00042 0.00028 0.00195 0.00214 1.99066 A11 1.83990 0.00045 -0.00010 0.00998 0.00986 1.84976 A12 1.93593 0.00012 -0.00001 0.00488 0.00482 1.94076 A13 1.87246 -0.00070 -0.00006 -0.00559 -0.00561 1.86685 A14 2.01127 0.00142 0.00048 0.00831 0.00876 2.02003 A15 1.82862 0.00069 0.00005 0.01003 0.01004 1.83866 A16 1.92922 -0.00049 -0.00014 -0.00853 -0.00866 1.92056 A17 1.87992 0.00007 -0.00027 -0.00363 -0.00389 1.87603 A18 1.93536 -0.00099 -0.00010 -0.00055 -0.00077 1.93460 A19 1.89559 0.00008 0.00007 0.00234 0.00241 1.89800 A20 1.89337 -0.00014 0.00004 -0.00083 -0.00078 1.89259 A21 1.97144 0.00053 0.00036 0.00118 0.00154 1.97297 A22 1.86705 0.00002 -0.00015 -0.00092 -0.00107 1.86598 A23 1.91718 -0.00029 -0.00022 -0.00016 -0.00039 1.91679 A24 1.91610 -0.00023 -0.00013 -0.00169 -0.00182 1.91428 A25 1.94391 0.00012 0.00019 -0.00042 -0.00024 1.94367 A26 1.92232 0.00057 -0.00002 0.00378 0.00376 1.92609 A27 1.93786 0.00005 0.00018 -0.00061 -0.00043 1.93742 A28 1.89039 -0.00036 -0.00011 -0.00153 -0.00164 1.88875 A29 1.88299 -0.00016 -0.00009 -0.00110 -0.00120 1.88179 A30 1.88450 -0.00026 -0.00017 -0.00023 -0.00040 1.88411 A31 1.94982 0.00057 0.00021 0.00283 0.00304 1.95286 A32 1.89351 0.00008 0.00020 -0.00061 -0.00041 1.89310 A33 1.92266 0.00023 0.00012 0.00064 0.00076 1.92342 A34 1.90152 -0.00027 -0.00016 -0.00048 -0.00063 1.90089 A35 1.89600 -0.00039 -0.00019 -0.00109 -0.00128 1.89472 A36 1.89965 -0.00025 -0.00019 -0.00140 -0.00159 1.89806 A37 1.99812 0.00554 0.00067 0.01805 0.01872 2.01683 A38 1.88408 0.00642 0.00046 0.02234 0.02280 1.90689 A39 1.74081 0.00424 0.00024 0.02411 0.02435 1.76515 D1 -1.16590 0.00010 -0.00028 0.00235 0.00206 -1.16384 D2 1.08378 -0.00001 0.00019 -0.00692 -0.00671 1.07707 D3 -3.12157 -0.00020 -0.00005 -0.00588 -0.00593 -3.12750 D4 0.93291 0.00016 -0.00020 0.00287 0.00266 0.93557 D5 -3.10059 0.00004 0.00027 -0.00640 -0.00611 -3.10671 D6 -1.02276 -0.00015 0.00002 -0.00536 -0.00533 -1.02809 D7 3.02799 0.00011 -0.00028 0.00243 0.00214 3.03013 D8 -1.00551 0.00000 0.00019 -0.00684 -0.00663 -1.01215 D9 1.07232 -0.00020 -0.00006 -0.00579 -0.00585 1.06647 D10 -0.96421 -0.00030 0.00084 -0.02154 -0.02069 -0.98491 D11 -3.12076 -0.00010 0.00074 -0.01183 -0.01106 -3.13183 D12 1.03074 -0.00021 0.00053 -0.02343 -0.02293 1.00781 D13 3.08374 0.00031 0.00055 -0.00661 -0.00605 3.07769 D14 0.92719 0.00052 0.00044 0.00309 0.00358 0.93078 D15 -1.20449 0.00041 0.00024 -0.00850 -0.00828 -1.21277 D16 0.95710 -0.00041 0.00046 -0.02080 -0.02035 0.93675 D17 -1.19945 -0.00020 0.00036 -0.01109 -0.01072 -1.21017 D18 2.95205 -0.00031 0.00015 -0.02269 -0.02258 2.92947 D19 3.02007 0.00001 -0.00033 0.00113 0.00080 3.02088 D20 -1.16670 0.00008 -0.00026 0.00189 0.00163 -1.16507 D21 0.91108 -0.00004 -0.00031 0.00019 -0.00012 0.91096 D22 -1.04061 -0.00051 0.00009 -0.01294 -0.01286 -1.05347 D23 1.05581 -0.00044 0.00015 -0.01218 -0.01203 1.04377 D24 3.13358 -0.00056 0.00011 -0.01388 -0.01378 3.11980 D25 1.03207 0.00044 0.00014 0.00473 0.00488 1.03695 D26 3.12849 0.00051 0.00021 0.00549 0.00571 3.13419 D27 -1.07692 0.00039 0.00017 0.00379 0.00396 -1.07296 D28 -2.68015 0.00027 0.00072 0.03015 0.03087 -2.64928 D29 1.57601 0.00052 0.00072 0.03383 0.03456 1.61058 D30 -0.58430 -0.00035 0.00044 0.02215 0.02258 -0.56172 D31 0.87283 -0.00046 -0.00027 -0.00191 -0.00218 0.87065 D32 -1.15061 -0.00046 -0.00016 -0.00162 -0.00178 -1.15239 D33 3.00418 -0.00042 -0.00026 0.00033 0.00006 3.00425 D34 -1.25341 -0.00019 -0.00044 0.00612 0.00570 -1.24771 D35 3.00633 -0.00018 -0.00032 0.00641 0.00610 3.01243 D36 0.87794 -0.00014 -0.00043 0.00836 0.00795 0.88589 D37 2.94611 0.00069 0.00005 0.01655 0.01659 2.96269 D38 0.92266 0.00069 0.00016 0.01683 0.01699 0.93965 D39 -1.20573 0.00073 0.00006 0.01879 0.01884 -1.18689 D40 -2.49095 0.00080 -0.00054 0.02047 0.01993 -2.47103 D41 -0.50125 0.00036 -0.00070 0.01725 0.01654 -0.48470 D42 1.61177 -0.00081 -0.00110 0.00413 0.00302 1.61479 D43 1.06611 -0.00009 -0.00013 0.00426 0.00413 1.07024 D44 -3.11928 -0.00008 -0.00016 0.00458 0.00442 -3.11486 D45 -1.03277 -0.00001 -0.00026 0.00636 0.00610 -1.02667 D46 -3.09788 0.00017 0.00005 0.00795 0.00799 -3.08989 D47 -1.00010 0.00018 0.00002 0.00827 0.00829 -0.99181 D48 1.08641 0.00026 -0.00008 0.01005 0.00997 1.09638 D49 -1.04946 -0.00011 -0.00034 0.00572 0.00539 -1.04407 D50 1.04833 -0.00010 -0.00037 0.00605 0.00568 1.05401 D51 3.13484 -0.00003 -0.00047 0.00783 0.00736 -3.14098 D52 2.01202 -0.00019 0.00409 -0.05543 -0.05134 1.96068 Item Value Threshold Converged? Maximum Force 0.006419 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.119230 0.001800 NO RMS Displacement 0.021224 0.001200 NO Predicted change in Energy=-3.349721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271545 -1.805896 -0.515459 2 1 0 0.732052 -2.547154 0.067223 3 1 0 0.956913 -1.879385 -1.555575 4 1 0 2.336196 -2.022760 -0.459167 5 6 0 0.996739 -0.418207 0.033547 6 6 0 -0.485068 -0.029291 -0.184299 7 1 0 -0.682178 -0.112968 -1.254293 8 6 0 -0.885047 1.349035 0.312333 9 1 0 -0.171407 2.078652 -0.067558 10 1 0 -0.802769 1.361152 1.399206 11 6 0 -2.296425 1.744451 -0.099453 12 1 0 -3.035326 1.060117 0.311125 13 1 0 -2.527347 2.747310 0.255108 14 1 0 -2.402997 1.738801 -1.184179 15 6 0 1.468192 -0.272890 1.462019 16 1 0 1.382259 0.748937 1.814079 17 1 0 0.858091 -0.916163 2.093591 18 1 0 2.507968 -0.582623 1.548009 19 8 0 1.783141 0.442915 -0.880368 20 8 0 2.208056 1.556474 -0.371776 21 8 0 -1.245050 -1.048407 0.474174 22 8 0 -2.401915 -1.349184 -0.303838 23 1 0 -2.204171 -2.243949 -0.592066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086294 0.000000 3 H 1.089144 1.769167 0.000000 4 H 1.087970 1.767867 1.767792 0.000000 5 C 1.517435 2.145602 2.159152 2.147441 0.000000 6 C 2.520255 2.807896 2.717087 3.465401 1.547406 7 H 2.688664 3.109938 2.428501 3.659250 2.137864 8 C 3.910207 4.225562 4.159879 4.726586 2.596533 9 H 4.168025 4.715133 4.376455 4.823174 2.758458 10 H 4.242513 4.405078 4.725283 4.975692 2.875652 11 C 5.050588 5.255219 5.082981 5.981843 3.942043 12 H 5.238932 5.221593 5.297473 6.241052 4.303491 13 H 5.979719 6.220155 6.068357 6.849657 4.742232 14 H 5.149206 5.455635 4.951586 6.093844 4.206393 15 C 2.509820 2.767604 3.456603 2.739786 1.511263 16 H 3.459216 3.786620 4.294597 3.709440 2.163595 17 H 2.787420 2.604262 3.775444 3.150544 2.123904 18 H 2.698711 3.034137 3.703998 2.476340 2.145797 19 O 2.334960 3.308055 2.555706 2.561802 1.481620 20 O 3.493312 4.383044 3.843419 3.582593 2.351795 21 O 2.808277 2.514117 3.107902 3.826985 2.370005 22 O 3.707787 3.375585 3.623492 4.788270 3.539972 23 H 3.504050 3.024567 3.324713 4.547694 3.737721 6 7 8 9 10 6 C 0.000000 7 H 1.091212 0.000000 8 C 1.518686 2.152423 0.000000 9 H 2.134346 2.544096 1.089009 0.000000 10 H 2.131139 3.037866 1.090050 1.750663 0.000000 11 C 2.536606 2.718356 1.522468 2.151374 2.150326 12 H 2.817103 3.060060 2.169602 3.063143 2.501769 13 H 3.474693 3.723457 2.157683 2.470156 2.490896 14 H 2.793629 2.528870 2.166942 2.518400 3.062226 15 C 2.566112 3.468143 3.080609 3.249252 2.798447 16 H 2.843600 3.797326 2.784966 2.778952 2.306789 17 H 2.789157 3.771721 3.367867 3.833973 2.902894 18 H 3.502190 4.272061 4.095211 4.107492 3.842055 19 O 2.419145 2.554726 3.059872 2.675173 3.567429 20 O 3.130929 3.452437 3.174637 2.455007 3.498513 21 O 1.431697 2.044376 2.429717 3.350326 2.618639 22 O 2.330388 2.321442 3.156096 4.096469 3.578205 23 H 2.833073 2.701127 3.932882 4.805426 4.350385 11 12 13 14 15 11 C 0.000000 12 H 1.087594 0.000000 13 H 1.088469 1.762895 0.000000 14 H 1.089964 1.759655 1.761846 0.000000 15 C 4.547549 4.835612 5.151949 5.102487 0.000000 16 H 4.264430 4.676618 4.659281 4.929254 1.084187 17 H 4.673251 4.716096 5.316224 5.331726 1.088535 18 H 5.586734 5.912409 6.173690 6.080414 1.088330 19 O 4.352779 5.001821 5.017953 4.392650 2.469482 20 O 4.516618 5.310911 4.922917 4.685621 2.693840 21 O 3.038831 2.770838 4.012449 3.443763 2.989807 22 O 3.102174 2.565954 4.136353 3.211021 4.387983 23 H 4.019766 3.524688 5.072950 4.031430 4.646568 16 17 18 19 20 16 H 0.000000 17 H 1.767891 0.000000 18 H 1.763821 1.769464 0.000000 19 O 2.741240 3.398123 2.733883 0.000000 20 O 2.472250 3.743578 2.889855 1.295852 0.000000 21 O 3.453772 2.657668 3.931313 3.637137 4.407378 22 O 4.817433 4.069743 5.303198 4.588976 5.449706 23 H 5.254463 4.284066 5.435456 4.816743 5.827478 21 22 23 21 O 0.000000 22 O 1.426221 0.000000 23 H 1.867111 0.960616 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 6 0 1.271491 -1.805116 -0.496275 2 1 0 0.729933 -2.542370 0.089563 3 1 0 0.960337 -1.885554 -1.536923 4 1 0 2.335913 -2.021736 -0.434956 5 6 0 0.995057 -0.413732 0.042467 6 6 0 -0.485951 -0.026096 -0.182958 7 1 0 -0.679484 -0.116937 -1.253021 8 6 0 -0.887382 1.355589 0.303054 9 1 0 -0.172360 2.082543 -0.079336 10 1 0 -0.808748 1.375001 1.390091 11 6 0 -2.297310 1.748414 -0.116113 12 1 0 -3.037689 1.066952 0.296574 13 1 0 -2.529266 2.753663 0.230923 14 1 0 -2.400245 1.735486 -1.201128 15 6 0 1.461739 -0.258879 1.471503 16 1 0 1.374782 0.765303 1.816397 17 1 0 0.849424 -0.897812 2.105334 18 1 0 2.501173 -0.568163 1.563062 19 8 0 1.784652 0.441124 -0.874571 20 8 0 2.208029 1.558021 -0.372054 21 8 0 -1.248294 -1.040663 0.479797 22 8 0 -2.402589 -1.346512 -0.300053 23 1 0 -2.204017 -2.243220 -0.581596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7172590 1.0259011 0.7768808 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 612.2238969351 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 = 612.2079138509 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001495 0.000667 0.002772 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.177601558 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0057 = 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 6 -0.000086778 -0.000697716 -0.000116059 2 1 -0.000196051 -0.000457531 0.000271059 3 1 -0.000067348 -0.000189810 -0.000694307 4 1 0.000578937 -0.000166984 -0.000097066 5 6 0.000580346 0.000195403 -0.000579628 6 6 -0.000322336 -0.000936067 -0.000415185 7 1 0.000029868 0.000268467 -0.000982032 8 6 0.000342450 -0.000123772 0.000401143 9 1 0.000914040 0.000541176 -0.000320242 10 1 0.000230958 0.000120868 0.000841474 11 6 0.000149073 -0.000042243 -0.000087761 12 1 -0.000481677 -0.000406233 0.000208264 13 1 -0.000167462 0.000578582 0.000208703 14 1 -0.000215432 0.000016994 -0.000673997 15 6 -0.000118223 0.000268528 0.000004815 16 1 -0.000018306 0.000848851 0.000380433 17 1 -0.000336158 -0.000277514 0.000365128 18 1 0.000576443 -0.000089520 0.000156194 19 8 -0.001150110 -0.000810519 -0.000370434 20 8 -0.000274534 0.000946886 0.000888268 21 8 -0.001279649 0.000203209 0.000125078 22 8 0.000677258 0.002064813 0.001199680 23 1 0.000634692 -0.001855867 -0.000713527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064813 RMS 0.000614257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073037 RMS 0.000543308 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= -2.51D-04 DEPred=-3.35D-04 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 7.7404D-01 3.4266D-01 Trust test= 7.50D-01 RLast= 1.14D-01 DXMaxT set to 4.60D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00308 0.00357 0.00380 0.00390 Eigenvalues --- 0.00473 0.00490 0.01032 0.03488 0.03772 Eigenvalues --- 0.03970 0.04812 0.04839 0.05451 0.05545 Eigenvalues --- 0.05577 0.05633 0.05728 0.05898 0.06392 Eigenvalues --- 0.07305 0.07781 0.08393 0.12234 0.15065 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16052 0.16425 Eigenvalues --- 0.16646 0.17174 0.19878 0.21939 0.23667 Eigenvalues --- 0.25785 0.27641 0.29091 0.29514 0.29898 Eigenvalues --- 0.30458 0.33660 0.34013 0.34048 0.34095 Eigenvalues --- 0.34131 0.34162 0.34230 0.34253 0.34281 Eigenvalues --- 0.34324 0.34444 0.34648 0.36562 0.37619 Eigenvalues --- 0.40176 0.53913 0.59939 RFO step: Lambda=-1.86888259D-04 EMin= 2.36109286D-03 Quartic linear search produced a step of -0.19284. Iteration 1 RMS(Cart)= 0.02443652 RMS(Int)= 0.00037955 Iteration 2 RMS(Cart)= 0.00040881 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05280 0.00056 0.00040 0.00012 0.00052 2.05332 R2 2.05818 0.00069 0.00028 0.00076 0.00104 2.05923 R3 2.05597 0.00059 0.00033 0.00040 0.00073 2.05670 R4 2.86754 0.00165 -0.00019 0.00462 0.00442 2.87196 R5 2.92417 -0.00035 -0.00142 0.00211 0.00069 2.92486 R6 2.85587 0.00096 -0.00036 0.00313 0.00277 2.85864 R7 2.79986 -0.00100 0.00105 -0.00547 -0.00443 2.79543 R8 2.06209 0.00094 0.00022 0.00151 0.00173 2.06382 R9 2.86990 0.00061 -0.00031 0.00208 0.00177 2.87167 R10 2.70552 -0.00003 0.00067 -0.00209 -0.00142 2.70410 R11 2.05793 0.00107 0.00048 0.00113 0.00162 2.05954 R12 2.05990 0.00086 0.00042 0.00080 0.00122 2.06112 R13 2.87705 0.00079 0.00016 0.00147 0.00163 2.87868 R14 2.05526 0.00066 0.00031 0.00061 0.00091 2.05617 R15 2.05691 0.00064 0.00039 0.00033 0.00072 2.05763 R16 2.05973 0.00069 0.00036 0.00055 0.00091 2.06064 R17 2.04882 0.00093 0.00053 0.00066 0.00118 2.05000 R18 2.05703 0.00056 0.00035 0.00028 0.00063 2.05766 R19 2.05665 0.00059 0.00032 0.00042 0.00073 2.05738 R20 2.44881 0.00107 0.00214 -0.00447 -0.00233 2.44647 R21 2.69517 -0.00137 0.00275 -0.01047 -0.00771 2.68745 R22 1.81530 0.00207 0.00082 0.00075 0.00158 1.81688 A1 1.89942 -0.00011 0.00004 -0.00017 -0.00013 1.89928 A2 1.89887 -0.00009 0.00032 -0.00120 -0.00089 1.89799 A3 1.91774 0.00011 -0.00031 0.00146 0.00115 1.91889 A4 1.89510 -0.00019 0.00020 -0.00177 -0.00157 1.89353 A5 1.93360 0.00021 0.00006 0.00085 0.00092 1.93452 A6 1.91855 0.00005 -0.00030 0.00074 0.00045 1.91899 A7 1.93086 0.00059 0.00117 0.00256 0.00375 1.93460 A8 1.95349 -0.00001 0.00158 0.00053 0.00212 1.95560 A9 1.78464 0.00046 0.00033 0.00460 0.00494 1.78958 A10 1.99066 -0.00027 -0.00041 -0.00215 -0.00257 1.98809 A11 1.84976 -0.00080 -0.00190 -0.00479 -0.00670 1.84305 A12 1.94076 0.00008 -0.00093 -0.00033 -0.00128 1.93948 A13 1.86685 0.00034 0.00108 -0.00249 -0.00144 1.86540 A14 2.02003 -0.00157 -0.00169 -0.00410 -0.00579 2.01424 A15 1.83866 0.00067 -0.00194 0.00680 0.00487 1.84353 A16 1.92056 0.00036 0.00167 -0.00353 -0.00187 1.91869 A17 1.87603 -0.00002 0.00075 0.00359 0.00434 1.88037 A18 1.93460 0.00031 0.00015 0.00055 0.00073 1.93533 A19 1.89800 -0.00019 -0.00046 -0.00085 -0.00132 1.89668 A20 1.89259 0.00006 0.00015 0.00029 0.00044 1.89303 A21 1.97297 -0.00004 -0.00030 0.00072 0.00042 1.97340 A22 1.86598 -0.00008 0.00021 -0.00154 -0.00133 1.86465 A23 1.91679 0.00018 0.00008 0.00085 0.00093 1.91772 A24 1.91428 0.00006 0.00035 0.00038 0.00073 1.91501 A25 1.94367 0.00002 0.00005 -0.00016 -0.00011 1.94355 A26 1.92609 0.00000 -0.00073 0.00183 0.00110 1.92719 A27 1.93742 0.00020 0.00008 0.00081 0.00089 1.93831 A28 1.88875 -0.00003 0.00032 -0.00108 -0.00077 1.88798 A29 1.88179 -0.00012 0.00023 -0.00112 -0.00089 1.88090 A30 1.88411 -0.00008 0.00008 -0.00039 -0.00031 1.88379 A31 1.95286 0.00009 -0.00059 0.00173 0.00114 1.95400 A32 1.89310 0.00001 0.00008 -0.00018 -0.00010 1.89300 A33 1.92342 0.00016 -0.00015 0.00120 0.00105 1.92447 A34 1.90089 -0.00008 0.00012 -0.00083 -0.00071 1.90018 A35 1.89472 -0.00014 0.00025 -0.00130 -0.00105 1.89367 A36 1.89806 -0.00005 0.00031 -0.00070 -0.00039 1.89767 A37 2.01683 -0.00164 -0.00361 0.00366 0.00006 2.01689 A38 1.90689 -0.00045 -0.00440 0.00948 0.00509 1.91197 A39 1.76515 -0.00025 -0.00469 0.01049 0.00580 1.77095 D1 -1.16384 -0.00022 -0.00040 -0.00520 -0.00559 -1.16943 D2 1.07707 -0.00012 0.00129 -0.00558 -0.00429 1.07279 D3 -3.12750 0.00023 0.00114 -0.00304 -0.00190 -3.12940 D4 0.93557 -0.00015 -0.00051 -0.00391 -0.00442 0.93115 D5 -3.10671 -0.00005 0.00118 -0.00429 -0.00311 -3.10982 D6 -1.02809 0.00030 0.00103 -0.00175 -0.00072 -1.02881 D7 3.03013 -0.00022 -0.00041 -0.00509 -0.00550 3.02463 D8 -1.01215 -0.00012 0.00128 -0.00547 -0.00419 -1.01634 D9 1.06647 0.00024 0.00113 -0.00293 -0.00180 1.06466 D10 -0.98491 -0.00020 0.00399 0.01694 0.02093 -0.96398 D11 -3.13183 0.00012 0.00213 0.02622 0.02835 -3.10348 D12 1.00781 0.00023 0.00442 0.02303 0.02746 1.03527 D13 3.07769 -0.00046 0.00117 0.01579 0.01696 3.09466 D14 0.93078 -0.00014 -0.00069 0.02507 0.02437 0.95515 D15 -1.21277 -0.00003 0.00160 0.02188 0.02349 -1.18929 D16 0.93675 0.00018 0.00392 0.02097 0.02489 0.96164 D17 -1.21017 0.00050 0.00207 0.03026 0.03231 -1.17786 D18 2.92947 0.00061 0.00436 0.02706 0.03142 2.96089 D19 3.02088 0.00002 -0.00016 -0.00065 -0.00081 3.02007 D20 -1.16507 -0.00002 -0.00031 -0.00073 -0.00105 -1.16612 D21 0.91096 0.00002 0.00002 -0.00099 -0.00097 0.90999 D22 -1.05347 0.00059 0.00248 0.00154 0.00402 -1.04945 D23 1.04377 0.00055 0.00232 0.00146 0.00378 1.04755 D24 3.11980 0.00059 0.00266 0.00120 0.00386 3.12366 D25 1.03695 -0.00059 -0.00094 -0.00645 -0.00739 1.02956 D26 3.13419 -0.00063 -0.00110 -0.00653 -0.00763 3.12656 D27 -1.07296 -0.00058 -0.00076 -0.00679 -0.00755 -1.08051 D28 -2.64928 -0.00021 -0.00595 -0.04787 -0.05383 -2.70311 D29 1.61058 -0.00075 -0.00667 -0.05084 -0.05750 1.55308 D30 -0.56172 0.00008 -0.00435 -0.04478 -0.04913 -0.61086 D31 0.87065 -0.00022 0.00042 -0.00480 -0.00438 0.86627 D32 -1.15239 -0.00005 0.00034 -0.00269 -0.00234 -1.15473 D33 3.00425 -0.00014 -0.00001 -0.00385 -0.00386 3.00039 D34 -1.24771 0.00017 -0.00110 0.00423 0.00312 -1.24459 D35 3.01243 0.00034 -0.00118 0.00634 0.00516 3.01760 D36 0.88589 0.00024 -0.00153 0.00518 0.00364 0.88953 D37 2.96269 -0.00022 -0.00320 0.00167 -0.00153 2.96117 D38 0.93965 -0.00006 -0.00328 0.00379 0.00051 0.94017 D39 -1.18689 -0.00015 -0.00363 0.00263 -0.00100 -1.18790 D40 -2.47103 -0.00038 -0.00384 0.02646 0.02261 -2.44842 D41 -0.48470 0.00031 -0.00319 0.02836 0.02518 -0.45952 D42 1.61479 0.00092 -0.00058 0.02663 0.02604 1.64084 D43 1.07024 0.00008 -0.00080 0.00209 0.00129 1.07154 D44 -3.11486 0.00006 -0.00085 0.00184 0.00099 -3.11387 D45 -1.02667 0.00008 -0.00118 0.00307 0.00189 -1.02478 D46 -3.08989 -0.00006 -0.00154 0.00210 0.00056 -3.08933 D47 -0.99181 -0.00008 -0.00160 0.00186 0.00026 -0.99155 D48 1.09638 -0.00006 -0.00192 0.00308 0.00116 1.09754 D49 -1.04407 -0.00001 -0.00104 0.00096 -0.00008 -1.04415 D50 1.05401 -0.00004 -0.00110 0.00071 -0.00038 1.05363 D51 -3.14098 -0.00001 -0.00142 0.00194 0.00052 -3.14046 D52 1.96068 -0.00035 0.00990 -0.07527 -0.06537 1.89531 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.146510 0.001800 NO RMS Displacement 0.024413 0.001200 NO Predicted change in Energy=-1.099114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275760 -1.807530 -0.526651 2 1 0 0.743601 -2.558924 0.050281 3 1 0 0.959533 -1.874244 -1.567317 4 1 0 2.342346 -2.018072 -0.475807 5 6 0 0.992717 -0.424756 0.036854 6 6 0 -0.489953 -0.035647 -0.177329 7 1 0 -0.691048 -0.129138 -1.246703 8 6 0 -0.875317 1.353694 0.302761 9 1 0 -0.155804 2.071123 -0.091446 10 1 0 -0.785587 1.380886 1.389420 11 6 0 -2.286119 1.756729 -0.106798 12 1 0 -3.029250 1.085259 0.318405 13 1 0 -2.506669 2.767030 0.234149 14 1 0 -2.400382 1.735818 -1.191038 15 6 0 1.461795 -0.288057 1.468505 16 1 0 1.370372 0.730747 1.829751 17 1 0 0.853782 -0.939521 2.094244 18 1 0 2.503363 -0.593014 1.554785 19 8 0 1.768933 0.454405 -0.864716 20 8 0 2.130526 1.591069 -0.361447 21 8 0 -1.253414 -1.039171 0.499189 22 8 0 -2.398273 -1.369923 -0.276943 23 1 0 -2.169457 -2.249795 -0.589764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086571 0.000000 3 H 1.089695 1.769757 0.000000 4 H 1.088356 1.767844 1.767556 0.000000 5 C 1.519774 2.148700 2.162286 2.150111 0.000000 6 C 2.525735 2.817870 2.722778 3.470017 1.547769 7 H 2.683991 3.105519 2.423347 3.655658 2.137749 8 C 3.912594 4.241841 4.157337 4.725286 2.592902 9 H 4.157249 4.718723 4.357533 4.807286 2.750449 10 H 4.252819 4.433261 4.731132 4.981561 2.872654 11 C 5.056402 5.275295 5.084421 5.983977 3.940847 12 H 5.255041 5.252273 5.312721 6.254237 4.305303 13 H 5.984328 6.242103 6.066404 6.849393 4.740477 14 H 5.148859 5.465374 4.946025 6.090708 4.205820 15 C 2.514767 2.772002 3.461860 2.747484 1.512728 16 H 3.464741 3.792267 4.300563 3.717033 2.166170 17 H 2.792955 2.610055 3.780466 3.159787 2.125356 18 H 2.704521 3.037283 3.711129 2.485964 2.148133 19 O 2.339627 3.311899 2.563470 2.567721 1.479278 20 O 3.508332 4.394943 3.851460 3.617160 2.348788 21 O 2.835391 2.549360 3.140848 3.852058 2.374102 22 O 3.708418 3.375229 3.632391 4.788853 3.534207 23 H 3.474062 2.998521 3.299581 4.519187 3.704425 6 7 8 9 10 6 C 0.000000 7 H 1.092126 0.000000 8 C 1.519624 2.152575 0.000000 9 H 2.134832 2.542096 1.089864 0.000000 10 H 2.132760 3.039449 1.090696 1.751004 0.000000 11 C 2.538464 2.720317 1.523331 2.153444 2.152097 12 H 2.819612 3.064557 2.170651 3.065387 2.503696 13 H 3.477277 3.725210 2.159522 2.473230 2.493626 14 H 2.795610 2.530412 2.168704 2.521838 3.064686 15 C 2.565502 3.468767 3.084866 3.258190 2.800420 16 H 2.841925 3.801766 2.786195 2.795857 2.294500 17 H 2.789741 3.768971 3.384971 3.854929 2.927216 18 H 3.502972 4.274081 4.095450 4.108390 3.839377 19 O 2.411476 2.556940 3.027174 2.629893 3.530590 20 O 3.089825 3.421121 3.087493 2.351735 3.407848 21 O 1.430947 2.047572 2.430503 3.350750 2.620696 22 O 2.330644 2.322628 3.173884 4.111432 3.597842 23 H 2.809500 2.667293 3.931480 4.793063 4.360518 11 12 13 14 15 11 C 0.000000 12 H 1.088078 0.000000 13 H 1.088851 1.763106 0.000000 14 H 1.090444 1.759863 1.762343 0.000000 15 C 4.550779 4.835102 5.158091 5.107412 0.000000 16 H 4.262956 4.665460 4.660885 4.934970 1.084813 17 H 4.687571 4.725598 5.337706 5.342293 1.088868 18 H 5.587601 5.912279 6.175305 6.083561 1.088718 19 O 4.325960 4.981999 4.983624 4.373979 2.467692 20 O 4.427080 5.228894 4.820913 4.608503 2.706851 21 O 3.041506 2.774794 4.015976 3.445718 2.979279 22 O 3.133286 2.603938 4.169814 3.237469 4.372316 23 H 4.037215 3.561826 5.095202 4.037323 4.612037 16 17 18 19 20 16 H 0.000000 17 H 1.768224 0.000000 18 H 1.763978 1.769803 0.000000 19 O 2.737767 3.396465 2.736870 0.000000 20 O 2.473730 3.750251 2.929364 1.294618 0.000000 21 O 3.433258 2.644693 3.927685 3.636700 4.371488 22 O 4.801423 4.047670 5.290070 4.586856 5.411528 23 H 5.221885 4.249787 5.401783 4.785312 5.770115 21 22 23 21 O 0.000000 22 O 1.422139 0.000000 23 H 1.868306 0.961451 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 6 0 1.289351 -1.801204 -0.526369 2 1 0 0.757464 -2.554517 0.048307 3 1 0 0.976954 -1.868312 -1.568166 4 1 0 2.356386 -2.008545 -0.471921 5 6 0 1.000161 -0.419598 0.036880 6 6 0 -0.482925 -0.034862 -0.182261 7 1 0 -0.680010 -0.128382 -1.252378 8 6 0 -0.874164 1.353046 0.297220 9 1 0 -0.155457 2.072862 -0.094097 10 1 0 -0.788301 1.379922 1.384199 11 6 0 -2.284744 1.752032 -0.117039 12 1 0 -3.027315 1.078087 0.305217 13 1 0 -2.509538 2.761477 0.223674 14 1 0 -2.395167 1.731362 -1.201680 15 6 0 1.463835 -0.282255 1.470229 16 1 0 1.368070 0.736072 1.831695 17 1 0 0.855622 -0.935894 2.093500 18 1 0 2.506015 -0.584105 1.559975 19 8 0 1.776847 0.462395 -0.861514 20 8 0 2.133242 1.599876 -0.356386 21 8 0 -1.245695 -1.041058 0.491060 22 8 0 -2.386837 -1.374853 -0.289231 23 1 0 -2.154271 -2.253859 -0.601720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6963857 1.0414289 0.7812137 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 612.7668447317 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 = 612.7508612764 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003238 -0.000717 -0.003472 Ang= -0.55 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) = -537.177631718 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116713 0.000744105 -0.000144796 2 1 -0.000330887 -0.000168141 0.000438511 3 1 -0.000018757 0.000008687 -0.000343674 4 1 0.000343667 -0.000120260 0.000054991 5 6 -0.000362271 0.000577406 0.000024754 6 6 -0.000051194 -0.000023211 -0.000691740 7 1 -0.000246767 0.000040777 -0.000286555 8 6 -0.000129477 0.000334796 0.000245320 9 1 -0.000221281 0.000084128 0.000085212 10 1 0.000034242 0.000099667 0.000402088 11 6 0.000172476 -0.000497521 -0.000047677 12 1 -0.000344597 -0.000279545 0.000160293 13 1 -0.000010779 0.000326689 0.000166269 14 1 -0.000055321 0.000032882 -0.000396222 15 6 -0.000006692 -0.000175469 -0.000009985 16 1 -0.000106135 0.000507132 -0.000016638 17 1 -0.000149542 -0.000115665 0.000274218 18 1 0.000391546 -0.000168600 -0.000027648 19 8 -0.000006359 -0.002804461 -0.001988377 20 8 0.000938705 0.001785126 0.001600288 21 8 0.000460411 -0.000341466 0.001026647 22 8 -0.000758010 0.001415172 -0.000209105 23 1 0.000573735 -0.001262229 -0.000316174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804461 RMS 0.000643287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002452456 RMS 0.000480729 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= -3.02D-05 DEPred=-1.10D-04 R= 2.74D-01 Trust test= 2.74D-01 RLast= 1.47D-01 DXMaxT set to 4.60D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00252 0.00309 0.00343 0.00380 0.00404 Eigenvalues --- 0.00473 0.00605 0.00915 0.03483 0.03874 Eigenvalues --- 0.04170 0.04818 0.04846 0.05452 0.05533 Eigenvalues --- 0.05569 0.05623 0.05720 0.05900 0.06893 Eigenvalues --- 0.07543 0.07716 0.08476 0.12246 0.14877 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16030 0.16058 0.16526 Eigenvalues --- 0.17056 0.17258 0.21336 0.22270 0.24622 Eigenvalues --- 0.26926 0.27234 0.29088 0.29372 0.30112 Eigenvalues --- 0.30756 0.33619 0.34010 0.34048 0.34129 Eigenvalues --- 0.34147 0.34186 0.34234 0.34255 0.34293 Eigenvalues --- 0.34382 0.34584 0.34636 0.35470 0.37738 Eigenvalues --- 0.40233 0.53358 0.62137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.92156210D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56747 0.43253 Iteration 1 RMS(Cart)= 0.02371772 RMS(Int)= 0.00018248 Iteration 2 RMS(Cart)= 0.00024166 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 0.00051 -0.00023 0.00117 0.00094 2.05426 R2 2.05923 0.00033 -0.00045 0.00130 0.00085 2.06008 R3 2.05670 0.00036 -0.00032 0.00111 0.00080 2.05749 R4 2.87196 -0.00045 -0.00191 0.00261 0.00070 2.87266 R5 2.92486 0.00052 -0.00030 0.00126 0.00097 2.92583 R6 2.85864 0.00025 -0.00120 0.00246 0.00126 2.85990 R7 2.79543 0.00012 0.00191 -0.00294 -0.00103 2.79440 R8 2.06382 0.00032 -0.00075 0.00179 0.00104 2.06486 R9 2.87167 0.00042 -0.00077 0.00201 0.00124 2.87291 R10 2.70410 0.00022 0.00061 -0.00065 -0.00004 2.70406 R11 2.05954 -0.00012 -0.00070 0.00113 0.00044 2.05998 R12 2.06112 0.00041 -0.00053 0.00156 0.00103 2.06215 R13 2.87868 0.00014 -0.00071 0.00152 0.00081 2.87949 R14 2.05617 0.00047 -0.00040 0.00140 0.00100 2.05717 R15 2.05763 0.00036 -0.00031 0.00111 0.00080 2.05843 R16 2.06064 0.00040 -0.00039 0.00131 0.00091 2.06156 R17 2.05000 0.00048 -0.00051 0.00163 0.00112 2.05112 R18 2.05766 0.00031 -0.00027 0.00097 0.00070 2.05836 R19 2.05738 0.00042 -0.00032 0.00119 0.00088 2.05825 R20 2.44647 0.00245 0.00101 0.00049 0.00150 2.44797 R21 2.68745 0.00040 0.00334 -0.00480 -0.00146 2.68599 R22 1.81688 0.00140 -0.00068 0.00260 0.00192 1.81880 A1 1.89928 0.00017 0.00006 0.00040 0.00046 1.89974 A2 1.89799 0.00010 0.00038 -0.00056 -0.00018 1.89781 A3 1.91889 -0.00040 -0.00050 -0.00046 -0.00095 1.91793 A4 1.89353 -0.00003 0.00068 -0.00101 -0.00034 1.89320 A5 1.93452 0.00007 -0.00040 0.00101 0.00062 1.93514 A6 1.91899 0.00010 -0.00019 0.00058 0.00039 1.91938 A7 1.93460 -0.00069 -0.00162 0.00016 -0.00147 1.93314 A8 1.95560 0.00053 -0.00091 0.00114 0.00023 1.95583 A9 1.78958 -0.00038 -0.00214 0.00185 -0.00029 1.78929 A10 1.98809 -0.00009 0.00111 -0.00179 -0.00067 1.98742 A11 1.84305 0.00106 0.00290 0.00054 0.00344 1.84650 A12 1.93948 -0.00044 0.00055 -0.00160 -0.00103 1.93845 A13 1.86540 -0.00025 0.00062 0.00029 0.00092 1.86633 A14 2.01424 0.00158 0.00250 -0.00062 0.00188 2.01612 A15 1.84353 -0.00088 -0.00211 0.00024 -0.00186 1.84167 A16 1.91869 -0.00028 0.00081 -0.00012 0.00069 1.91938 A17 1.88037 0.00029 -0.00188 0.00235 0.00048 1.88084 A18 1.93533 -0.00052 -0.00032 -0.00183 -0.00215 1.93318 A19 1.89668 0.00044 0.00057 0.00060 0.00117 1.89785 A20 1.89303 0.00028 -0.00019 0.00064 0.00045 1.89348 A21 1.97340 -0.00087 -0.00018 -0.00171 -0.00190 1.97150 A22 1.86465 -0.00016 0.00058 -0.00085 -0.00028 1.86437 A23 1.91772 0.00018 -0.00040 0.00110 0.00070 1.91842 A24 1.91501 0.00018 -0.00032 0.00027 -0.00005 1.91496 A25 1.94355 0.00006 0.00005 0.00015 0.00020 1.94375 A26 1.92719 -0.00013 -0.00048 0.00025 -0.00022 1.92696 A27 1.93831 0.00005 -0.00039 0.00088 0.00049 1.93881 A28 1.88798 0.00002 0.00033 -0.00055 -0.00022 1.88776 A29 1.88090 -0.00003 0.00038 -0.00058 -0.00019 1.88071 A30 1.88379 0.00003 0.00014 -0.00022 -0.00008 1.88371 A31 1.95400 -0.00031 -0.00049 -0.00025 -0.00074 1.95326 A32 1.89300 0.00023 0.00004 0.00072 0.00076 1.89376 A33 1.92447 -0.00007 -0.00046 0.00057 0.00012 1.92459 A34 1.90018 0.00003 0.00031 -0.00046 -0.00016 1.90003 A35 1.89367 0.00015 0.00045 -0.00050 -0.00005 1.89363 A36 1.89767 -0.00002 0.00017 -0.00009 0.00008 1.89774 A37 2.01689 -0.00130 -0.00002 -0.00292 -0.00294 2.01394 A38 1.91197 -0.00095 -0.00220 0.00139 -0.00081 1.91117 A39 1.77095 -0.00051 -0.00251 0.00218 -0.00033 1.77062 D1 -1.16943 0.00034 0.00242 0.00097 0.00339 -1.16604 D2 1.07279 0.00008 0.00185 -0.00039 0.00147 1.07425 D3 -3.12940 -0.00041 0.00082 -0.00063 0.00019 -3.12920 D4 0.93115 0.00034 0.00191 0.00183 0.00374 0.93489 D5 -3.10982 0.00008 0.00135 0.00047 0.00181 -3.10801 D6 -1.02881 -0.00041 0.00031 0.00022 0.00053 -1.02828 D7 3.02463 0.00041 0.00238 0.00159 0.00396 3.02860 D8 -1.01634 0.00015 0.00181 0.00023 0.00204 -1.01430 D9 1.06466 -0.00034 0.00078 -0.00002 0.00076 1.06543 D10 -0.96398 0.00015 -0.00905 -0.01556 -0.02462 -0.98860 D11 -3.10348 -0.00034 -0.01226 -0.01521 -0.02747 -3.13095 D12 1.03527 -0.00004 -0.01188 -0.01265 -0.02453 1.01074 D13 3.09466 0.00009 -0.00734 -0.01580 -0.02314 3.07152 D14 0.95515 -0.00040 -0.01054 -0.01544 -0.02599 0.92916 D15 -1.18929 -0.00010 -0.01016 -0.01288 -0.02304 -1.21233 D16 0.96164 -0.00005 -0.01077 -0.01308 -0.02384 0.93780 D17 -1.17786 -0.00054 -0.01397 -0.01273 -0.02670 -1.20456 D18 2.96089 -0.00024 -0.01359 -0.01016 -0.02375 2.93713 D19 3.02007 0.00001 0.00035 -0.00249 -0.00214 3.01793 D20 -1.16612 0.00000 0.00045 -0.00274 -0.00229 -1.16840 D21 0.90999 0.00007 0.00042 -0.00208 -0.00166 0.90833 D22 -1.04945 -0.00056 -0.00174 -0.00279 -0.00453 -1.05398 D23 1.04755 -0.00057 -0.00163 -0.00304 -0.00468 1.04287 D24 3.12366 -0.00050 -0.00167 -0.00238 -0.00405 3.11961 D25 1.02956 0.00044 0.00320 -0.00449 -0.00129 1.02827 D26 3.12656 0.00043 0.00330 -0.00474 -0.00144 3.12512 D27 -1.08051 0.00050 0.00327 -0.00408 -0.00081 -1.08133 D28 -2.70311 0.00019 0.02328 0.01293 0.03622 -2.66689 D29 1.55308 0.00070 0.02487 0.01177 0.03664 1.58972 D30 -0.61086 0.00038 0.02125 0.01458 0.03583 -0.57503 D31 0.86627 0.00047 0.00189 0.00772 0.00961 0.87588 D32 -1.15473 0.00027 0.00101 0.00806 0.00908 -1.14565 D33 3.00039 0.00042 0.00167 0.00840 0.01007 3.01046 D34 -1.24459 -0.00010 -0.00135 0.00787 0.00653 -1.23806 D35 3.01760 -0.00030 -0.00223 0.00822 0.00599 3.02359 D36 0.88953 -0.00014 -0.00158 0.00856 0.00698 0.89651 D37 2.96117 0.00005 0.00066 0.00618 0.00684 2.96801 D38 0.94017 -0.00015 -0.00022 0.00653 0.00631 0.94647 D39 -1.18790 0.00000 0.00043 0.00687 0.00730 -1.18060 D40 -2.44842 0.00073 -0.00978 0.02568 0.01590 -2.43251 D41 -0.45952 0.00015 -0.01089 0.02718 0.01629 -0.44324 D42 1.64084 -0.00032 -0.01126 0.02742 0.01616 1.65699 D43 1.07154 -0.00006 -0.00056 -0.00176 -0.00232 1.06922 D44 -3.11387 -0.00008 -0.00043 -0.00218 -0.00261 -3.11648 D45 -1.02478 -0.00010 -0.00082 -0.00172 -0.00254 -1.02731 D46 -3.08933 0.00003 -0.00024 -0.00137 -0.00161 -3.09094 D47 -0.99155 0.00001 -0.00011 -0.00179 -0.00191 -0.99346 D48 1.09754 -0.00001 -0.00050 -0.00133 -0.00183 1.09571 D49 -1.04415 0.00005 0.00003 -0.00160 -0.00157 -1.04572 D50 1.05363 0.00003 0.00017 -0.00203 -0.00186 1.05176 D51 -3.14046 0.00001 -0.00023 -0.00157 -0.00179 3.14093 D52 1.89531 0.00000 0.02828 -0.05113 -0.02286 1.87245 Item Value Threshold Converged? Maximum Force 0.002452 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.092268 0.001800 NO RMS Displacement 0.023733 0.001200 NO Predicted change in Energy=-7.040974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264201 -1.815518 -0.512586 2 1 0 0.725979 -2.554865 0.075124 3 1 0 0.947763 -1.894252 -1.552818 4 1 0 2.329490 -2.033883 -0.458592 5 6 0 0.991312 -0.423025 0.032699 6 6 0 -0.490523 -0.029724 -0.183292 7 1 0 -0.688891 -0.112664 -1.254607 8 6 0 -0.879499 1.354259 0.311220 9 1 0 -0.164634 2.079109 -0.078482 10 1 0 -0.786469 1.372090 1.398341 11 6 0 -2.294278 1.753009 -0.090334 12 1 0 -3.032607 1.072296 0.329864 13 1 0 -2.520045 2.758565 0.262375 14 1 0 -2.411925 1.743217 -1.174856 15 6 0 1.463485 -0.269812 1.462364 16 1 0 1.381066 0.755618 1.808494 17 1 0 0.850670 -0.906713 2.098958 18 1 0 2.503033 -0.582262 1.551971 19 8 0 1.773475 0.437764 -0.880491 20 8 0 2.177996 1.560046 -0.375577 21 8 0 -1.255553 -1.039617 0.481837 22 8 0 -2.386096 -1.377453 -0.310640 23 1 0 -2.136495 -2.247217 -0.638591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087069 0.000000 3 H 1.090145 1.770817 0.000000 4 H 1.088779 1.768480 1.768049 0.000000 5 C 1.520145 2.148707 2.163393 2.151035 0.000000 6 C 2.525184 2.814782 2.724103 3.470579 1.548280 7 H 2.695344 3.119998 2.437545 3.665426 2.139291 8 C 3.914281 4.232559 4.167295 4.729664 2.595428 9 H 4.171107 4.721282 4.381631 4.825126 2.758486 10 H 4.244730 4.411279 4.731374 4.975746 2.871920 11 C 5.057218 5.263754 5.094330 5.987937 3.942760 12 H 5.245164 5.229547 5.309261 6.246766 4.303047 13 H 5.986929 6.229307 6.080241 6.856044 4.743932 14 H 5.159176 5.466479 4.966038 6.104140 4.211034 15 C 2.515819 2.773052 3.463538 2.748087 1.513394 16 H 3.465806 3.793812 4.302091 3.717594 2.166693 17 H 2.795907 2.613017 3.784195 3.162038 2.126772 18 H 2.705184 3.038118 3.712129 2.485897 2.149150 19 O 2.339230 3.311537 2.563616 2.568305 1.478734 20 O 3.499747 4.386796 3.851175 3.598078 2.346803 21 O 2.817811 2.527422 3.118466 3.837383 2.372828 22 O 3.682031 3.349645 3.595095 4.763354 3.526428 23 H 3.430302 2.966107 3.236209 4.474699 3.682592 6 7 8 9 10 6 C 0.000000 7 H 1.092678 0.000000 8 C 1.520281 2.154068 0.000000 9 H 2.136437 2.542043 1.090094 0.000000 10 H 2.134064 3.041735 1.091241 1.751446 0.000000 11 C 2.537776 2.722780 1.523761 2.154498 2.152845 12 H 2.817795 3.067195 2.171572 3.066869 2.505325 13 H 3.477374 3.728044 2.160058 2.475036 2.493595 14 H 2.796122 2.533672 2.169801 2.522929 3.066135 15 C 2.565925 3.469776 3.074461 3.246907 2.786078 16 H 2.843734 3.797529 2.776752 2.775157 2.290517 17 H 2.788651 3.774541 3.361768 3.832390 2.892063 18 H 3.503971 4.276188 4.090366 4.105815 3.829349 19 O 2.414605 2.550722 3.049329 2.663362 3.552373 20 O 3.112127 3.433613 3.140432 2.417770 3.459793 21 O 1.430927 2.048313 2.429232 3.351195 2.622279 22 O 2.329332 2.317600 3.181006 4.115411 3.611012 23 H 2.798892 2.651669 3.931007 4.787385 4.367041 11 12 13 14 15 11 C 0.000000 12 H 1.088608 0.000000 13 H 1.089274 1.763739 0.000000 14 H 1.090928 1.760558 1.763025 0.000000 15 C 4.541305 4.826867 5.145828 5.101569 0.000000 16 H 4.255406 4.665526 4.649832 4.925698 1.085406 17 H 4.664527 4.703828 5.307448 5.327711 1.089237 18 H 5.582548 5.905456 6.168913 6.082782 1.089181 19 O 4.347508 4.996600 5.012641 4.394135 2.466926 20 O 4.485514 5.280713 4.890299 4.662593 2.690154 21 O 3.033988 2.764270 4.009150 3.438893 2.991187 22 O 3.139547 2.613330 4.177671 3.238227 4.380603 23 H 4.040704 3.572127 5.100657 4.035716 4.613458 16 17 18 19 20 16 H 0.000000 17 H 1.768907 0.000000 18 H 1.764805 1.770527 0.000000 19 O 2.735993 3.396513 2.736710 0.000000 20 O 2.460156 3.737648 2.900099 1.295412 0.000000 21 O 3.454656 2.658743 3.934632 3.635052 4.391203 22 O 4.819982 4.062562 5.291997 4.574033 5.428080 23 H 5.232445 4.267819 5.394058 4.749264 5.760145 21 22 23 21 O 0.000000 22 O 1.421366 0.000000 23 H 1.868078 0.962466 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 6 0 1.273090 -1.811584 -0.486058 2 1 0 0.734683 -2.545913 0.107742 3 1 0 0.960565 -1.902430 -1.526486 4 1 0 2.338739 -2.026564 -0.425930 5 6 0 0.994674 -0.413973 0.043101 6 6 0 -0.487389 -0.026913 -0.182386 7 1 0 -0.681725 -0.121994 -1.253432 8 6 0 -0.881687 1.361333 0.295685 9 1 0 -0.167308 2.083777 -0.099337 10 1 0 -0.792579 1.391204 1.382871 11 6 0 -2.296049 1.752002 -0.115175 12 1 0 -3.034115 1.073962 0.309780 13 1 0 -2.525660 2.760733 0.225791 14 1 0 -2.409805 1.730132 -1.199935 15 6 0 1.461354 -0.244019 1.472678 16 1 0 1.375062 0.784889 1.807356 17 1 0 0.847917 -0.875573 2.113982 18 1 0 2.501378 -0.552760 1.569348 19 8 0 1.777867 0.438897 -0.876614 20 8 0 2.177695 1.567646 -0.382493 21 8 0 -1.252181 -1.031525 0.490965 22 8 0 -2.379019 -1.380896 -0.301787 23 1 0 -2.126012 -2.253513 -0.619387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7025893 1.0349070 0.7795707 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 612.4758516345 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 = 612.4598228612 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005719 0.000529 0.001420 Ang= 0.68 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) = -537.177696446 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 6 -0.000125919 0.000271272 0.000072505 2 1 -0.000076351 -0.000022602 0.000143428 3 1 -0.000004393 0.000075796 -0.000104399 4 1 0.000076671 0.000038774 0.000001503 5 6 0.000036649 -0.000044228 0.000370108 6 6 0.000548434 0.000066323 -0.000562826 7 1 -0.000131913 0.000065010 0.000140641 8 6 0.000017238 -0.000033274 0.000281228 9 1 0.000084950 0.000035574 -0.000075691 10 1 -0.000080419 0.000024458 0.000006283 11 6 0.000134125 -0.000256398 -0.000145547 12 1 -0.000015259 -0.000122939 0.000066729 13 1 0.000011745 0.000069424 0.000070230 14 1 0.000022208 0.000029432 -0.000067455 15 6 -0.000098900 -0.000196489 0.000039701 16 1 0.000011854 -0.000023913 -0.000100249 17 1 -0.000068575 -0.000089917 0.000040006 18 1 0.000068356 -0.000039327 -0.000030783 19 8 -0.000349993 -0.001398519 -0.001154270 20 8 0.000460313 0.001606475 0.000676815 21 8 0.000125944 0.000227928 0.000959385 22 8 -0.000789909 0.000193750 -0.000568972 23 1 0.000143146 -0.000476609 -0.000058370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606475 RMS 0.000383724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001799722 RMS 0.000239966 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= -6.47D-05 DEPred=-7.04D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 7.7404D-01 3.2267D-01 Trust test= 9.19D-01 RLast= 1.08D-01 DXMaxT set to 4.60D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00257 0.00305 0.00347 0.00381 0.00446 Eigenvalues --- 0.00496 0.00660 0.00820 0.03492 0.03884 Eigenvalues --- 0.04146 0.04827 0.04865 0.05449 0.05532 Eigenvalues --- 0.05571 0.05619 0.05723 0.05896 0.07021 Eigenvalues --- 0.07595 0.07826 0.08457 0.12230 0.15308 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.16169 0.16532 Eigenvalues --- 0.16940 0.17554 0.21270 0.23836 0.24581 Eigenvalues --- 0.26495 0.28128 0.29106 0.29962 0.30172 Eigenvalues --- 0.31986 0.33796 0.34019 0.34049 0.34128 Eigenvalues --- 0.34158 0.34191 0.34232 0.34259 0.34320 Eigenvalues --- 0.34403 0.34560 0.34640 0.35700 0.37959 Eigenvalues --- 0.41899 0.51891 0.60937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.14250665D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88957 0.06266 0.04777 Iteration 1 RMS(Cart)= 0.00705095 RMS(Int)= 0.00007445 Iteration 2 RMS(Cart)= 0.00007985 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05426 0.00013 -0.00013 0.00080 0.00067 2.05493 R2 2.06008 0.00009 -0.00014 0.00073 0.00059 2.06067 R3 2.05749 0.00007 -0.00012 0.00061 0.00048 2.05798 R4 2.87266 -0.00040 -0.00029 -0.00025 -0.00054 2.87211 R5 2.92583 -0.00012 -0.00014 0.00031 0.00017 2.92600 R6 2.85990 -0.00011 -0.00027 0.00065 0.00037 2.86028 R7 2.79440 0.00047 0.00032 0.00022 0.00054 2.79494 R8 2.06486 -0.00012 -0.00020 0.00039 0.00019 2.06505 R9 2.87291 -0.00023 -0.00022 0.00018 -0.00004 2.87287 R10 2.70406 0.00047 0.00007 0.00082 0.00089 2.70495 R11 2.05998 0.00011 -0.00013 0.00061 0.00049 2.06047 R12 2.06215 0.00000 -0.00017 0.00060 0.00043 2.06257 R13 2.87949 -0.00019 -0.00017 0.00003 -0.00014 2.87935 R14 2.05717 0.00011 -0.00015 0.00083 0.00068 2.05785 R15 2.05843 0.00008 -0.00012 0.00065 0.00052 2.05895 R16 2.06156 0.00007 -0.00014 0.00067 0.00053 2.06209 R17 2.05112 -0.00006 -0.00018 0.00050 0.00032 2.05144 R18 2.05836 0.00011 -0.00011 0.00066 0.00055 2.05891 R19 2.05825 0.00007 -0.00013 0.00066 0.00053 2.05878 R20 2.44797 0.00180 -0.00005 0.00273 0.00268 2.45065 R21 2.68599 0.00093 0.00053 0.00042 0.00095 2.68694 R22 1.81880 0.00049 -0.00029 0.00181 0.00152 1.82032 A1 1.89974 0.00011 -0.00004 0.00089 0.00084 1.90059 A2 1.89781 0.00007 0.00006 0.00014 0.00020 1.89801 A3 1.91793 -0.00010 0.00005 -0.00076 -0.00071 1.91723 A4 1.89320 0.00004 0.00011 -0.00026 -0.00014 1.89305 A5 1.93514 -0.00007 -0.00011 0.00004 -0.00007 1.93507 A6 1.91938 -0.00004 -0.00006 -0.00004 -0.00010 1.91928 A7 1.93314 -0.00003 -0.00002 -0.00134 -0.00136 1.93178 A8 1.95583 -0.00013 -0.00013 -0.00058 -0.00071 1.95512 A9 1.78929 0.00001 -0.00020 0.00010 -0.00010 1.78919 A10 1.98742 0.00012 0.00020 0.00015 0.00034 1.98776 A11 1.84650 -0.00015 -0.00006 0.00034 0.00028 1.84678 A12 1.93845 0.00017 0.00017 0.00143 0.00160 1.94005 A13 1.86633 -0.00006 -0.00003 0.00050 0.00047 1.86679 A14 2.01612 0.00006 0.00007 0.00085 0.00092 2.01704 A15 1.84167 0.00035 -0.00003 0.00169 0.00167 1.84333 A16 1.91938 0.00003 0.00001 -0.00048 -0.00047 1.91892 A17 1.88084 0.00002 -0.00026 0.00049 0.00022 1.88107 A18 1.93318 -0.00039 0.00020 -0.00289 -0.00268 1.93049 A19 1.89785 0.00014 -0.00007 0.00088 0.00081 1.89867 A20 1.89348 0.00020 -0.00007 0.00087 0.00079 1.89427 A21 1.97150 -0.00054 0.00019 -0.00309 -0.00291 1.96859 A22 1.86437 -0.00006 0.00009 0.00045 0.00055 1.86491 A23 1.91842 0.00018 -0.00012 0.00108 0.00096 1.91938 A24 1.91496 0.00010 -0.00003 0.00001 -0.00002 1.91494 A25 1.94375 -0.00011 -0.00002 -0.00049 -0.00051 1.94324 A26 1.92696 -0.00004 -0.00003 -0.00016 -0.00019 1.92677 A27 1.93881 0.00000 -0.00010 0.00041 0.00031 1.93912 A28 1.88776 0.00006 0.00006 0.00000 0.00006 1.88782 A29 1.88071 0.00006 0.00006 0.00013 0.00019 1.88090 A30 1.88371 0.00003 0.00002 0.00014 0.00016 1.88387 A31 1.95326 -0.00010 0.00003 -0.00068 -0.00065 1.95261 A32 1.89376 -0.00001 -0.00008 0.00035 0.00027 1.89403 A33 1.92459 -0.00004 -0.00006 -0.00008 -0.00014 1.92445 A34 1.90003 0.00007 0.00005 0.00031 0.00037 1.90039 A35 1.89363 0.00006 0.00006 0.00000 0.00006 1.89369 A36 1.89774 0.00003 0.00001 0.00011 0.00012 1.89786 A37 2.01394 -0.00003 0.00032 -0.00121 -0.00088 2.01306 A38 1.91117 -0.00010 -0.00015 0.00016 0.00001 1.91118 A39 1.77062 -0.00012 -0.00024 0.00017 -0.00007 1.77055 D1 -1.16604 -0.00008 -0.00011 0.00051 0.00040 -1.16564 D2 1.07425 -0.00005 0.00004 -0.00086 -0.00082 1.07343 D3 -3.12920 0.00010 0.00007 0.00060 0.00067 -3.12854 D4 0.93489 -0.00005 -0.00020 0.00115 0.00094 0.93583 D5 -3.10801 -0.00002 -0.00005 -0.00022 -0.00027 -3.10828 D6 -1.02828 0.00012 -0.00002 0.00124 0.00121 -1.02706 D7 3.02860 -0.00007 -0.00018 0.00083 0.00066 3.02925 D8 -1.01430 -0.00004 -0.00002 -0.00054 -0.00056 -1.01486 D9 1.06543 0.00010 0.00000 0.00092 0.00093 1.06635 D10 -0.98860 -0.00002 0.00172 -0.00056 0.00116 -0.98744 D11 -3.13095 -0.00006 0.00168 -0.00089 0.00079 -3.13016 D12 1.01074 0.00014 0.00140 0.00099 0.00239 1.01313 D13 3.07152 0.00009 0.00174 0.00125 0.00300 3.07452 D14 0.92916 0.00005 0.00171 0.00092 0.00263 0.93179 D15 -1.21233 0.00025 0.00142 0.00281 0.00423 -1.20810 D16 0.93780 -0.00010 0.00144 -0.00086 0.00058 0.93838 D17 -1.20456 -0.00014 0.00140 -0.00119 0.00021 -1.20435 D18 2.93713 0.00006 0.00112 0.00069 0.00181 2.93895 D19 3.01793 0.00001 0.00027 -0.00179 -0.00151 3.01642 D20 -1.16840 0.00003 0.00030 -0.00159 -0.00128 -1.16969 D21 0.90833 0.00003 0.00023 -0.00129 -0.00106 0.90728 D22 -1.05398 -0.00005 0.00031 -0.00401 -0.00370 -1.05768 D23 1.04287 -0.00003 0.00034 -0.00381 -0.00347 1.03940 D24 3.11961 -0.00002 0.00026 -0.00351 -0.00325 3.11636 D25 1.02827 -0.00002 0.00050 -0.00244 -0.00194 1.02633 D26 3.12512 0.00000 0.00052 -0.00224 -0.00171 3.12341 D27 -1.08133 0.00000 0.00045 -0.00193 -0.00148 -1.08281 D28 -2.66689 -0.00009 -0.00143 -0.00755 -0.00898 -2.67588 D29 1.58972 0.00000 -0.00130 -0.00624 -0.00754 1.58218 D30 -0.57503 -0.00016 -0.00161 -0.00750 -0.00911 -0.58414 D31 0.87588 -0.00004 -0.00085 0.00232 0.00147 0.87735 D32 -1.14565 -0.00015 -0.00089 0.00085 -0.00004 -1.14569 D33 3.01046 -0.00006 -0.00093 0.00226 0.00133 3.01179 D34 -1.23806 -0.00002 -0.00087 0.00143 0.00056 -1.23750 D35 3.02359 -0.00013 -0.00091 -0.00004 -0.00095 3.02263 D36 0.89651 -0.00005 -0.00095 0.00136 0.00042 0.89694 D37 2.96801 0.00017 -0.00068 0.00294 0.00225 2.97026 D38 0.94647 0.00006 -0.00072 0.00146 0.00074 0.94722 D39 -1.18060 0.00014 -0.00076 0.00287 0.00211 -1.17848 D40 -2.43251 0.00016 -0.00284 0.02327 0.02044 -2.41208 D41 -0.44324 0.00027 -0.00300 0.02486 0.02186 -0.42138 D42 1.65699 0.00009 -0.00303 0.02287 0.01984 1.67684 D43 1.06922 0.00000 0.00019 -0.00538 -0.00518 1.06404 D44 -3.11648 -0.00002 0.00024 -0.00581 -0.00557 -3.12205 D45 -1.02731 -0.00001 0.00019 -0.00548 -0.00529 -1.03261 D46 -3.09094 -0.00006 0.00015 -0.00559 -0.00544 -3.09638 D47 -0.99346 -0.00008 0.00020 -0.00603 -0.00583 -0.99929 D48 1.09571 -0.00006 0.00015 -0.00570 -0.00555 1.09016 D49 -1.04572 0.00003 0.00018 -0.00440 -0.00422 -1.04994 D50 1.05176 0.00002 0.00022 -0.00484 -0.00461 1.04715 D51 3.14093 0.00003 0.00017 -0.00451 -0.00434 3.13660 D52 1.87245 0.00017 0.00565 0.00635 0.01199 1.88444 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.033105 0.001800 NO RMS Displacement 0.007051 0.001200 NO Predicted change in Energy=-1.578209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259247 -1.814378 -0.513657 2 1 0 0.718414 -2.552287 0.074115 3 1 0 0.942712 -1.890929 -1.554350 4 1 0 2.324102 -2.036154 -0.459829 5 6 0 0.990863 -0.421826 0.032910 6 6 0 -0.490381 -0.025783 -0.182772 7 1 0 -0.689799 -0.108789 -1.253989 8 6 0 -0.877948 1.358787 0.311134 9 1 0 -0.163431 2.083751 -0.079713 10 1 0 -0.785270 1.377783 1.398493 11 6 0 -2.293376 1.754193 -0.091158 12 1 0 -3.029930 1.069323 0.326320 13 1 0 -2.522869 2.758058 0.264802 14 1 0 -2.409812 1.747525 -1.176117 15 6 0 1.463221 -0.272783 1.463163 16 1 0 1.385567 0.752969 1.809974 17 1 0 0.847043 -0.907634 2.099057 18 1 0 2.501545 -0.590281 1.552623 19 8 0 1.774910 0.437520 -0.880488 20 8 0 2.174220 1.563841 -0.376782 21 8 0 -1.259330 -1.032155 0.484185 22 8 0 -2.376515 -1.387045 -0.320589 23 1 0 -2.121729 -2.264735 -0.624950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087422 0.000000 3 H 1.090457 1.771892 0.000000 4 H 1.089035 1.769102 1.768419 0.000000 5 C 1.519857 2.148206 2.163325 2.150900 0.000000 6 C 2.523838 2.812544 2.722821 3.469822 1.548371 7 H 2.693679 3.117307 2.435433 3.664563 2.139795 8 C 3.913676 4.230963 4.165992 4.730024 2.596236 9 H 4.172257 4.721669 4.381346 4.827621 2.760977 10 H 4.245734 4.411405 4.731774 4.977602 2.873683 11 C 5.053152 5.257753 5.089215 5.985295 3.941659 12 H 5.236252 5.218214 5.299236 6.239205 4.298417 13 H 5.984779 6.224311 6.077224 6.855851 4.744655 14 H 5.156356 5.462349 4.961938 6.102396 4.210988 15 C 2.515142 2.771342 3.463339 2.747452 1.513592 16 H 3.465038 3.792495 4.301744 3.716458 2.166540 17 H 2.796136 2.611862 3.784628 3.162777 2.127360 18 H 2.703928 3.035623 3.711459 2.484350 2.149434 19 O 2.339128 3.311555 2.562873 2.568585 1.479021 20 O 3.502609 4.389212 3.852105 3.604070 2.347564 21 O 2.819715 2.527930 3.121235 3.839292 2.374767 22 O 3.665878 3.330491 3.576777 4.747266 3.520773 23 H 3.412654 2.939012 3.224022 4.454765 3.676591 6 7 8 9 10 6 C 0.000000 7 H 1.092778 0.000000 8 C 1.520258 2.153785 0.000000 9 H 2.137206 2.542286 1.090352 0.000000 10 H 2.134796 3.042149 1.091467 1.752189 0.000000 11 C 2.535251 2.719253 1.523687 2.155321 2.152935 12 H 2.812071 3.059663 2.171416 3.067693 2.506631 13 H 3.475788 3.726350 2.160063 2.477969 2.491920 14 H 2.795634 2.531879 2.170171 2.522177 3.066669 15 C 2.566452 3.470635 3.077379 3.252647 2.790029 16 H 2.845466 3.799690 2.781553 2.782318 2.296137 17 H 2.788030 3.773984 3.362875 3.836207 2.894541 18 H 3.504550 4.277099 4.094036 4.113036 3.834082 19 O 2.415160 2.552008 3.050631 2.666174 3.554204 20 O 3.108801 3.430712 3.135443 2.413125 3.456125 21 O 1.431398 2.048956 2.427345 3.350798 2.620781 22 O 2.330136 2.313047 3.191297 4.123371 3.623752 23 H 2.805303 2.663497 3.943749 4.800161 4.375886 11 12 13 14 15 11 C 0.000000 12 H 1.088966 0.000000 13 H 1.089550 1.764290 0.000000 14 H 1.091209 1.761198 1.763578 0.000000 15 C 4.542750 4.825150 5.148882 5.103708 0.000000 16 H 4.260444 4.668825 4.656588 4.930597 1.085576 17 H 4.663111 4.699136 5.306421 5.327640 1.089529 18 H 5.584787 5.903839 6.173702 6.085457 1.089460 19 O 4.348289 4.994201 5.016721 4.394930 2.468680 20 O 4.480763 5.274664 4.888807 4.656826 2.695200 21 O 3.027211 2.752482 4.001297 3.436107 2.991209 22 O 3.150703 2.622821 4.188793 3.249395 4.378006 23 H 4.057854 3.584089 5.116740 4.060173 4.602169 16 17 18 19 20 16 H 0.000000 17 H 1.769514 0.000000 18 H 1.765207 1.771067 0.000000 19 O 2.736729 3.398245 2.739417 0.000000 20 O 2.461989 3.741573 2.910324 1.296829 0.000000 21 O 3.455411 2.657090 3.934589 3.637154 4.389730 22 O 4.824130 4.059046 5.285757 4.569120 5.424028 23 H 5.228434 4.251535 5.377758 4.748819 5.759754 21 22 23 21 O 0.000000 22 O 1.421869 0.000000 23 H 1.869001 0.963271 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 6 0 1.266041 -1.812609 -0.486063 2 1 0 0.724664 -2.544662 0.108491 3 1 0 0.952742 -1.901565 -1.526749 4 1 0 2.331092 -2.031975 -0.426545 5 6 0 0.993745 -0.414358 0.043763 6 6 0 -0.487494 -0.023279 -0.180824 7 1 0 -0.683575 -0.118844 -1.251610 8 6 0 -0.878801 1.366189 0.296082 9 1 0 -0.164309 2.087837 -0.100896 10 1 0 -0.789404 1.397753 1.383424 11 6 0 -2.293668 1.754610 -0.114899 12 1 0 -3.030343 1.073321 0.308187 13 1 0 -2.525867 2.762088 0.228889 14 1 0 -2.406851 1.735360 -1.200051 15 6 0 1.461585 -0.248205 1.473617 16 1 0 1.381215 0.781308 1.808457 17 1 0 0.844550 -0.876785 2.114889 18 1 0 2.500155 -0.562926 1.569778 19 8 0 1.779109 0.435814 -0.877060 20 8 0 2.175068 1.568477 -0.385068 21 8 0 -1.256783 -1.023256 0.495299 22 8 0 -2.370977 -1.389178 -0.308682 23 1 0 -2.113845 -2.269859 -0.602239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6981838 1.0368153 0.7802046 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 612.4219303549 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 = 612.4058928110 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.53D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 -0.000001 0.000284 Ang= 0.04 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) = -537.177721790 A.U. after 15 cycles NFock= 15 Conv=0.32D-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 6 0.000017605 0.000071559 -0.000097353 2 1 0.000055336 0.000072887 -0.000017890 3 1 0.000028755 0.000031284 0.000113584 4 1 -0.000096238 0.000001143 0.000009050 5 6 -0.000170488 -0.000072306 0.000118482 6 6 0.000625184 0.000089882 -0.000436582 7 1 -0.000122332 0.000009771 0.000340448 8 6 0.000031323 -0.000040571 0.000215493 9 1 -0.000080823 -0.000093148 0.000026811 10 1 -0.000029194 0.000004733 -0.000137305 11 6 -0.000027466 -0.000051205 -0.000088847 12 1 0.000110815 0.000000395 -0.000009132 13 1 -0.000019654 -0.000098921 -0.000026233 14 1 0.000060863 0.000027577 0.000118362 15 6 0.000022837 0.000004927 -0.000062220 16 1 -0.000009982 -0.000092365 -0.000079526 17 1 0.000038287 0.000040970 -0.000097735 18 1 -0.000101417 0.000008692 -0.000030911 19 8 -0.000026022 -0.000454986 -0.000263179 20 8 0.000110614 0.000465417 0.000208597 21 8 0.000007033 0.000290339 0.000698940 22 8 -0.000407502 -0.000510065 -0.000685262 23 1 -0.000017532 0.000293988 0.000182411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698940 RMS 0.000213173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672783 RMS 0.000135845 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= -2.53D-05 DEPred=-1.58D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 7.7404D-01 1.3596D-01 Trust test= 1.61D+00 RLast= 4.53D-02 DXMaxT set to 4.60D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00153 0.00261 0.00333 0.00380 0.00384 Eigenvalues --- 0.00486 0.00542 0.00694 0.03507 0.03989 Eigenvalues --- 0.04200 0.04805 0.04914 0.05460 0.05533 Eigenvalues --- 0.05587 0.05630 0.05726 0.05896 0.07150 Eigenvalues --- 0.07569 0.07953 0.08432 0.12229 0.15351 Eigenvalues --- 0.15592 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16009 0.16081 0.16187 0.16275 Eigenvalues --- 0.16579 0.17690 0.21461 0.23732 0.23987 Eigenvalues --- 0.26206 0.27938 0.29096 0.29990 0.30333 Eigenvalues --- 0.31529 0.33544 0.34016 0.34052 0.34133 Eigenvalues --- 0.34163 0.34198 0.34249 0.34266 0.34307 Eigenvalues --- 0.34393 0.34601 0.34797 0.37694 0.39105 Eigenvalues --- 0.41406 0.55814 0.73790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.37700992D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.75881 -1.47693 -0.16260 -0.11928 Iteration 1 RMS(Cart)= 0.03473118 RMS(Int)= 0.00148447 Iteration 2 RMS(Cart)= 0.00203976 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00001154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 -0.00009 0.00150 -0.00006 0.00144 2.05637 R2 2.06067 -0.00012 0.00140 -0.00019 0.00122 2.06188 R3 2.05798 -0.00009 0.00116 -0.00014 0.00103 2.05900 R4 2.87211 -0.00016 -0.00023 0.00028 0.00004 2.87216 R5 2.92600 -0.00017 0.00065 -0.00010 0.00056 2.92656 R6 2.86028 -0.00027 0.00134 -0.00060 0.00075 2.86102 R7 2.79494 0.00008 0.00013 -0.00202 -0.00189 2.79305 R8 2.06505 -0.00031 0.00083 -0.00140 -0.00057 2.06448 R9 2.87287 -0.00021 0.00048 -0.00043 0.00006 2.87293 R10 2.70495 0.00026 0.00139 0.00104 0.00243 2.70738 R11 2.06047 -0.00012 0.00117 -0.00051 0.00067 2.06113 R12 2.06257 -0.00014 0.00119 -0.00026 0.00093 2.06350 R13 2.87935 -0.00015 0.00018 -0.00047 -0.00029 2.87906 R14 2.05785 -0.00008 0.00158 0.00022 0.00180 2.05964 R15 2.05895 -0.00010 0.00123 -0.00020 0.00103 2.05998 R16 2.06209 -0.00012 0.00130 -0.00027 0.00103 2.06311 R17 2.05144 -0.00011 0.00102 -0.00002 0.00100 2.05244 R18 2.05891 -0.00010 0.00124 -0.00032 0.00092 2.05983 R19 2.05878 -0.00010 0.00126 -0.00014 0.00112 2.05991 R20 2.45065 0.00052 0.00486 0.00161 0.00646 2.45712 R21 2.68694 0.00067 0.00034 -0.00001 0.00033 2.68727 R22 1.82032 -0.00033 0.00340 -0.00030 0.00311 1.82343 A1 1.90059 0.00003 0.00160 0.00095 0.00255 1.90313 A2 1.89801 -0.00001 0.00020 -0.00099 -0.00079 1.89722 A3 1.91723 -0.00003 -0.00138 -0.00099 -0.00237 1.91486 A4 1.89305 0.00001 -0.00053 -0.00037 -0.00091 1.89214 A5 1.93507 -0.00003 0.00016 0.00038 0.00054 1.93561 A6 1.91928 0.00002 -0.00001 0.00101 0.00099 1.92028 A7 1.93178 0.00000 -0.00236 -0.00062 -0.00298 1.92880 A8 1.95512 0.00002 -0.00093 0.00007 -0.00087 1.95425 A9 1.78919 -0.00002 0.00033 0.00012 0.00045 1.78964 A10 1.98776 -0.00001 0.00011 -0.00073 -0.00063 1.98713 A11 1.84678 0.00002 0.00067 0.00223 0.00290 1.84967 A12 1.94005 -0.00001 0.00237 -0.00088 0.00149 1.94153 A13 1.86679 -0.00007 0.00091 0.00089 0.00180 1.86859 A14 2.01704 0.00010 0.00145 0.00353 0.00501 2.02205 A15 1.84333 0.00031 0.00299 0.00696 0.00997 1.85331 A16 1.91892 0.00005 -0.00085 -0.00118 -0.00207 1.91685 A17 1.88107 -0.00002 0.00105 -0.00212 -0.00114 1.87993 A18 1.93049 -0.00037 -0.00524 -0.00797 -0.01324 1.91725 A19 1.89867 0.00010 0.00161 0.00236 0.00398 1.90265 A20 1.89427 0.00009 0.00157 0.00088 0.00242 1.89670 A21 1.96859 -0.00032 -0.00559 -0.00589 -0.01149 1.95711 A22 1.86491 -0.00004 0.00072 0.00051 0.00121 1.86613 A23 1.91938 0.00010 0.00199 0.00222 0.00422 1.92360 A24 1.91494 0.00008 0.00004 0.00025 0.00027 1.91522 A25 1.94324 -0.00011 -0.00085 -0.00206 -0.00292 1.94032 A26 1.92677 0.00008 -0.00027 0.00216 0.00190 1.92867 A27 1.93912 -0.00005 0.00079 -0.00025 0.00054 1.93965 A28 1.88782 0.00002 -0.00005 -0.00018 -0.00023 1.88760 A29 1.88090 0.00007 0.00018 0.00031 0.00049 1.88139 A30 1.88387 -0.00001 0.00022 0.00003 0.00025 1.88413 A31 1.95261 -0.00005 -0.00122 -0.00080 -0.00201 1.95059 A32 1.89403 -0.00005 0.00068 -0.00053 0.00015 1.89418 A33 1.92445 -0.00001 -0.00009 0.00025 0.00016 1.92461 A34 1.90039 0.00005 0.00051 0.00044 0.00095 1.90134 A35 1.89369 0.00004 -0.00003 0.00048 0.00045 1.89414 A36 1.89786 0.00003 0.00018 0.00018 0.00036 1.89822 A37 2.01306 -0.00006 -0.00238 -0.00087 -0.00325 2.00981 A38 1.91118 -0.00016 0.00040 0.00167 0.00207 1.91325 A39 1.77055 -0.00018 0.00048 0.00105 0.00153 1.77208 D1 -1.16564 -0.00001 0.00099 0.00012 0.00111 -1.16453 D2 1.07343 0.00000 -0.00154 -0.00130 -0.00284 1.07060 D3 -3.12854 -0.00001 0.00100 -0.00224 -0.00123 -3.12977 D4 0.93583 0.00000 0.00219 0.00090 0.00309 0.93892 D5 -3.10828 0.00000 -0.00034 -0.00052 -0.00086 -3.10914 D6 -1.02706 -0.00001 0.00220 -0.00146 0.00074 -1.02632 D7 3.02925 0.00001 0.00161 0.00133 0.00295 3.03220 D8 -1.01486 0.00002 -0.00091 -0.00009 -0.00100 -1.01587 D9 1.06635 0.00000 0.00163 -0.00103 0.00060 1.06695 D10 -0.98744 0.00002 -0.00241 -0.00006 -0.00247 -0.98991 D11 -3.13016 -0.00006 -0.00297 -0.00159 -0.00455 -3.13472 D12 1.01313 0.00011 0.00057 0.00115 0.00172 1.01485 D13 3.07452 0.00000 0.00077 0.00095 0.00172 3.07624 D14 0.93179 -0.00008 0.00020 -0.00057 -0.00036 0.93143 D15 -1.20810 0.00009 0.00375 0.00217 0.00591 -1.20219 D16 0.93838 0.00000 -0.00273 0.00094 -0.00180 0.93658 D17 -1.20435 -0.00008 -0.00330 -0.00059 -0.00388 -1.20823 D18 2.93895 0.00009 0.00024 0.00215 0.00239 2.94133 D19 3.01642 -0.00001 -0.00336 -0.00353 -0.00689 3.00952 D20 -1.16969 -0.00001 -0.00303 -0.00383 -0.00686 -1.17655 D21 0.90728 -0.00002 -0.00244 -0.00379 -0.00623 0.90105 D22 -1.05768 0.00000 -0.00731 -0.00493 -0.01224 -1.06992 D23 1.03940 0.00000 -0.00698 -0.00523 -0.01221 1.02719 D24 3.11636 -0.00001 -0.00639 -0.00519 -0.01158 3.10479 D25 1.02633 0.00002 -0.00466 -0.00318 -0.00784 1.01849 D26 3.12341 0.00001 -0.00433 -0.00348 -0.00781 3.11560 D27 -1.08281 0.00001 -0.00374 -0.00344 -0.00718 -1.08999 D28 -2.67588 -0.00003 -0.01201 -0.01011 -0.02212 -2.69799 D29 1.58218 -0.00003 -0.00979 -0.01033 -0.02012 1.56206 D30 -0.58414 -0.00003 -0.01179 -0.01037 -0.02216 -0.60630 D31 0.87735 -0.00004 0.00477 0.00575 0.01053 0.88789 D32 -1.14569 -0.00009 0.00220 0.00340 0.00561 -1.14008 D33 3.01179 -0.00005 0.00472 0.00633 0.01105 3.02284 D34 -1.23750 -0.00006 0.00320 0.00297 0.00618 -1.23132 D35 3.02263 -0.00011 0.00063 0.00062 0.00126 3.02390 D36 0.89694 -0.00007 0.00314 0.00355 0.00670 0.90364 D37 2.97026 0.00016 0.00571 0.01129 0.01698 2.98725 D38 0.94722 0.00010 0.00314 0.00894 0.01206 0.95928 D39 -1.17848 0.00015 0.00566 0.01187 0.01750 -1.16098 D40 -2.41208 0.00020 0.04312 0.07019 0.11329 -2.29879 D41 -0.42138 0.00025 0.04604 0.07357 0.11961 -0.30177 D42 1.67684 0.00009 0.04256 0.06611 0.10870 1.78554 D43 1.06404 -0.00003 -0.00961 -0.01714 -0.02674 1.03730 D44 -3.12205 -0.00003 -0.01042 -0.01727 -0.02768 3.13346 D45 -1.03261 -0.00001 -0.00980 -0.01597 -0.02576 -1.05837 D46 -3.09638 -0.00005 -0.00995 -0.01655 -0.02650 -3.12288 D47 -0.99929 -0.00004 -0.01076 -0.01668 -0.02744 -1.02673 D48 1.09016 -0.00003 -0.01015 -0.01538 -0.02553 1.06463 D49 -1.04994 0.00001 -0.00788 -0.01447 -0.02235 -1.07230 D50 1.04715 0.00001 -0.00868 -0.01460 -0.02329 1.02386 D51 3.13660 0.00003 -0.00807 -0.01330 -0.02138 3.11522 D52 1.88444 0.00006 0.00685 -0.00974 -0.00289 1.88155 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.202495 0.001800 NO RMS Displacement 0.034846 0.001200 NO Predicted change in Energy=-4.569985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231572 -1.816428 -0.512579 2 1 0 0.680604 -2.544014 0.080041 3 1 0 0.912965 -1.890584 -1.553487 4 1 0 2.293396 -2.055026 -0.459857 5 6 0 0.984504 -0.419094 0.031899 6 6 0 -0.493057 -0.007063 -0.181202 7 1 0 -0.697214 -0.087855 -1.251386 8 6 0 -0.872499 1.379722 0.312893 9 1 0 -0.161531 2.105293 -0.084231 10 1 0 -0.775507 1.402087 1.400306 11 6 0 -2.292587 1.762179 -0.084882 12 1 0 -3.018280 1.057042 0.320175 13 1 0 -2.539375 2.755916 0.289139 14 1 0 -2.407899 1.772995 -1.170475 15 6 0 1.459768 -0.276305 1.462245 16 1 0 1.403834 0.753022 1.804273 17 1 0 0.829402 -0.895826 2.100183 18 1 0 2.491596 -0.615867 1.553063 19 8 0 1.778886 0.427001 -0.883320 20 8 0 2.172552 1.561691 -0.385168 21 8 0 -1.284048 -0.995687 0.489273 22 8 0 -2.321054 -1.443764 -0.374468 23 1 0 -2.014574 -2.330468 -0.600053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088184 0.000000 3 H 1.091100 1.774648 0.000000 4 H 1.089577 1.769660 1.768802 0.000000 5 C 1.519881 2.147081 2.164220 2.152044 0.000000 6 C 2.521499 2.807463 2.721712 3.469311 1.548666 7 H 2.693328 3.115092 2.435934 3.666064 2.141195 8 C 3.914574 4.226352 4.167272 4.734714 2.600607 9 H 4.183791 4.727814 4.390933 4.845205 2.774782 10 H 4.248097 4.408523 4.734714 4.982971 2.878694 11 C 5.040739 5.235491 5.076913 5.978537 3.938390 12 H 5.197263 5.167882 5.258687 6.205426 4.276021 13 H 5.980729 6.204937 6.074857 6.860163 4.750220 14 H 5.153884 5.453366 4.959500 6.104170 4.214184 15 C 2.514753 2.767686 3.464034 2.748320 1.513987 16 H 3.464037 3.790315 4.301647 3.715204 2.165873 17 H 2.799245 2.611443 3.787590 3.168727 2.128176 18 H 2.701089 3.027744 3.710477 2.482400 2.150346 19 O 2.338798 3.310773 2.563230 2.569922 1.478021 20 O 3.509041 4.393079 3.856130 3.619506 2.347108 21 O 2.829429 2.534689 3.130587 3.849825 2.384949 22 O 3.574787 3.229099 3.471111 4.655543 3.484508 23 H 3.287757 2.787851 3.110147 4.319042 3.612088 6 7 8 9 10 6 C 0.000000 7 H 1.092475 0.000000 8 C 1.520288 2.152086 0.000000 9 H 2.140411 2.541477 1.090705 0.000000 10 H 2.136972 3.042618 1.091959 1.753657 0.000000 11 C 2.525432 2.707134 1.523532 2.158502 2.153365 12 H 2.785758 3.027860 2.169919 3.069754 2.513119 13 H 3.470258 3.722070 2.161701 2.493363 2.485714 14 H 2.795332 2.528982 2.170828 2.517244 3.067765 15 C 2.566502 3.471581 3.082678 3.269894 2.795942 16 H 2.849217 3.802438 2.792608 2.800973 2.309546 17 H 2.782717 3.770463 3.356932 3.841917 2.888939 18 H 3.505206 4.279280 4.103356 4.138179 3.843102 19 O 2.417252 2.555704 3.060792 2.687085 3.562396 20 O 3.099688 3.421534 3.129335 2.415369 3.450281 21 O 1.432683 2.049006 2.417240 3.347391 2.614941 22 O 2.333032 2.290050 3.246976 4.164563 3.692886 23 H 2.808676 2.681227 3.987896 4.834854 4.412334 11 12 13 14 15 11 C 0.000000 12 H 1.089917 0.000000 13 H 1.090096 1.765358 0.000000 14 H 1.091753 1.762722 1.764622 0.000000 15 C 4.541937 4.809890 5.153997 5.107806 0.000000 16 H 4.272100 4.674405 4.675052 4.941535 1.086106 17 H 4.646108 4.667631 5.288078 5.319767 1.090015 18 H 5.588057 5.888749 6.186849 6.093387 1.090055 19 O 4.358567 4.985795 5.044392 4.407190 2.469444 20 O 4.479714 5.262786 4.907455 4.652084 2.701708 21 O 2.992094 2.692554 3.961114 3.418098 2.998785 22 O 3.219121 2.687505 4.257388 3.314922 4.362464 23 H 4.134302 3.650955 5.190124 4.161549 4.532517 16 17 18 19 20 16 H 0.000000 17 H 1.770942 0.000000 18 H 1.766406 1.772176 0.000000 19 O 2.733151 3.398924 2.744356 0.000000 20 O 2.457341 3.744384 2.932624 1.300250 0.000000 21 O 3.465822 2.659262 3.940990 3.645493 4.387815 22 O 4.842270 4.043453 5.249990 4.535219 5.406050 23 H 5.193670 4.175844 5.280278 4.698320 5.720761 21 22 23 21 O 0.000000 22 O 1.422042 0.000000 23 H 1.871347 0.964916 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 6 0 1.234246 -1.820691 -0.465583 2 1 0 0.682803 -2.535972 0.141401 3 1 0 0.916873 -1.916580 -1.505093 4 1 0 2.296078 -2.057802 -0.406680 5 6 0 0.986131 -0.412416 0.049431 6 6 0 -0.491302 -0.005378 -0.173904 7 1 0 -0.694189 -0.108473 -1.242411 8 6 0 -0.871729 1.391261 0.290805 9 1 0 -0.160514 2.108644 -0.120498 10 1 0 -0.776011 1.436266 1.377629 11 6 0 -2.291466 1.764909 -0.116482 12 1 0 -3.017422 1.068116 0.302310 13 1 0 -2.538983 2.766131 0.236505 14 1 0 -2.405516 1.753110 -1.202198 15 6 0 1.459686 -0.239761 1.477049 16 1 0 1.403049 0.796439 1.797532 17 1 0 0.828760 -0.846083 2.127002 18 1 0 2.491508 -0.577031 1.576104 19 8 0 1.781329 0.414717 -0.882264 20 8 0 2.174079 1.559648 -0.407361 21 8 0 -1.282782 -0.980098 0.516069 22 8 0 -2.318649 -1.446372 -0.339368 23 1 0 -2.011643 -2.337477 -0.546109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6789716 1.0456646 0.7829601 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 612.4236470618 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 = 612.4075286796 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004320 0.000510 0.000317 Ang= 0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.177799224 A.U. after 16 cycles NFock= 16 Conv=0.54D-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 6 0.000174675 -0.000096079 -0.000362612 2 1 0.000260532 0.000163460 -0.000285201 3 1 0.000045890 -0.000008815 0.000556122 4 1 -0.000473029 0.000010052 0.000095737 5 6 -0.000671936 -0.000270019 -0.000097347 6 6 0.000901581 0.000131244 -0.000335903 7 1 -0.000112008 -0.000016226 0.000627175 8 6 -0.000039442 -0.000198599 0.000222741 9 1 -0.000262638 -0.000370984 0.000194132 10 1 0.000042950 -0.000017803 -0.000424679 11 6 -0.000400108 0.000372894 0.000016511 12 1 0.000401087 0.000314629 -0.000166467 13 1 0.000025684 -0.000437516 -0.000232884 14 1 0.000153150 0.000020913 0.000463607 15 6 0.000175912 0.000238853 -0.000150975 16 1 -0.000054976 -0.000385220 -0.000067658 17 1 0.000255436 0.000233200 -0.000269456 18 1 -0.000455399 0.000133992 -0.000021040 19 8 0.000852455 0.002114756 0.001297947 20 8 -0.000684118 -0.002029329 -0.001073220 21 8 -0.000022786 0.000448436 0.000436787 22 8 0.000429512 -0.002064679 -0.000887468 23 1 -0.000542423 0.001712843 0.000464150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114756 RMS 0.000622540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002389240 RMS 0.000351501 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= -7.74D-05 DEPred=-4.57D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 7.7404D-01 6.6193D-01 Trust test= 1.69D+00 RLast= 2.21D-01 DXMaxT set to 6.62D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00012 0.00275 0.00329 0.00382 0.00392 Eigenvalues --- 0.00493 0.00544 0.00694 0.03601 0.04018 Eigenvalues --- 0.04265 0.04880 0.04941 0.05470 0.05530 Eigenvalues --- 0.05599 0.05650 0.05735 0.05897 0.07182 Eigenvalues --- 0.07629 0.08047 0.08357 0.12160 0.15602 Eigenvalues --- 0.15943 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16052 0.16113 0.16284 0.16449 Eigenvalues --- 0.16614 0.17945 0.22262 0.23830 0.24352 Eigenvalues --- 0.27070 0.28051 0.29099 0.29975 0.30447 Eigenvalues --- 0.31881 0.33832 0.34021 0.34061 0.34135 Eigenvalues --- 0.34169 0.34201 0.34251 0.34291 0.34313 Eigenvalues --- 0.34389 0.34617 0.35138 0.37483 0.39443 Eigenvalues --- 0.41731 0.55883 1.50532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.34815541D-05. EnCoef did 1 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.82805 0.00000 0.00000 0.08627 0.08568 Iteration 1 RMS(Cart)= 0.17159041 RMS(Int)= 0.23349080 Iteration 2 RMS(Cart)= 0.08210196 RMS(Int)= 0.19734270 Iteration 3 RMS(Cart)= 0.07004258 RMS(Int)= 0.16476742 Iteration 4 RMS(Cart)= 0.06975294 RMS(Int)= 0.13220000 Iteration 5 RMS(Cart)= 0.06943524 RMS(Int)= 0.09964940 Iteration 6 RMS(Cart)= 0.06901168 RMS(Int)= 0.06713166 Iteration 7 RMS(Cart)= 0.06862652 RMS(Int)= 0.03473919 Iteration 8 RMS(Cart)= 0.06838580 RMS(Int)= 0.00552486 Iteration 9 RMS(Cart)= 0.00821667 RMS(Int)= 0.00166944 Iteration 10 RMS(Cart)= 0.00008463 RMS(Int)= 0.00166892 Iteration 11 RMS(Cart)= 0.00000006 RMS(Int)= 0.00166892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 -0.00040 -0.00057 0.01851 0.01794 2.07431 R2 2.06188 -0.00054 -0.00055 0.01464 0.01409 2.07597 R3 2.05900 -0.00046 -0.00046 0.01162 0.01116 2.07017 R4 2.87216 -0.00006 -0.00041 0.00381 0.00339 2.87555 R5 2.92656 -0.00063 -0.00035 0.00383 0.00348 2.93004 R6 2.86102 -0.00048 -0.00065 0.01393 0.01328 2.87430 R7 2.79305 0.00000 0.00079 -0.03621 -0.03542 2.75763 R8 2.06448 -0.00059 -0.00026 -0.00555 -0.00581 2.05867 R9 2.87293 -0.00025 -0.00037 0.00313 0.00276 2.87569 R10 2.70738 0.00001 -0.00044 0.02460 0.02416 2.73154 R11 2.06113 -0.00049 -0.00041 0.00740 0.00698 2.06812 R12 2.06350 -0.00042 -0.00051 0.01225 0.01173 2.07524 R13 2.87906 -0.00012 -0.00021 -0.00320 -0.00340 2.87565 R14 2.05964 -0.00053 -0.00068 0.02195 0.02127 2.08092 R15 2.05998 -0.00048 -0.00047 0.01125 0.01079 2.07077 R16 2.06311 -0.00048 -0.00050 0.01251 0.01201 2.07512 R17 2.05244 -0.00038 -0.00052 0.01246 0.01194 2.06438 R18 2.05983 -0.00044 -0.00043 0.01084 0.01041 2.07024 R19 2.05991 -0.00047 -0.00050 0.01322 0.01273 2.07263 R20 2.45712 -0.00239 -0.00163 0.06458 0.06295 2.52007 R21 2.68727 0.00045 0.00069 -0.02223 -0.02154 2.66573 R22 1.82343 -0.00185 -0.00126 0.03684 0.03558 1.85901 A1 1.90313 -0.00011 -0.00065 0.03256 0.03202 1.93515 A2 1.89722 -0.00014 0.00021 -0.01462 -0.01445 1.88277 A3 1.91486 0.00015 0.00059 -0.02951 -0.02887 1.88598 A4 1.89214 0.00005 0.00037 -0.01156 -0.01126 1.88089 A5 1.93561 -0.00001 -0.00027 0.00908 0.00883 1.94444 A6 1.92028 0.00004 -0.00026 0.01405 0.01374 1.93402 A7 1.92880 0.00003 0.00068 -0.04356 -0.04355 1.88525 A8 1.95425 0.00014 0.00005 -0.01233 -0.01350 1.94075 A9 1.78964 -0.00004 -0.00043 0.01253 0.01285 1.80249 A10 1.98713 -0.00013 0.00039 -0.01420 -0.01534 1.97179 A11 1.84967 0.00012 -0.00056 0.04281 0.04255 1.89223 A12 1.94153 -0.00012 -0.00024 0.02090 0.02065 1.96219 A13 1.86859 -0.00001 -0.00042 0.02031 0.01937 1.88796 A14 2.02205 -0.00012 -0.00085 0.05997 0.06265 2.08470 A15 1.85331 0.00015 -0.00210 0.13286 0.13349 1.98679 A16 1.91685 0.00013 0.00048 -0.02851 -0.03278 1.88407 A17 1.87993 -0.00010 -0.00030 -0.00733 -0.01783 1.86210 A18 1.91725 -0.00005 0.00305 -0.17293 -0.17386 1.74339 A19 1.90265 -0.00016 -0.00091 0.04648 0.04659 1.94924 A20 1.89670 -0.00015 -0.00067 0.03378 0.03012 1.92681 A21 1.95711 0.00040 0.00276 -0.14543 -0.14263 1.81448 A22 1.86613 0.00004 -0.00014 0.01033 0.00823 1.87435 A23 1.92360 -0.00013 -0.00109 0.05463 0.05454 1.97814 A24 1.91522 -0.00002 -0.00010 0.00751 0.00608 1.92130 A25 1.94032 -0.00008 0.00056 -0.03741 -0.03676 1.90357 A26 1.92867 0.00019 -0.00035 0.02748 0.02707 1.95574 A27 1.93965 -0.00015 -0.00031 0.00675 0.00621 1.94587 A28 1.88760 -0.00002 0.00013 -0.00424 -0.00386 1.88374 A29 1.88139 0.00010 -0.00001 0.00552 0.00543 1.88682 A30 1.88413 -0.00003 -0.00003 0.00213 0.00177 1.88589 A31 1.95059 0.00004 0.00049 -0.02469 -0.02422 1.92637 A32 1.89418 -0.00005 -0.00020 0.00411 0.00390 1.89808 A33 1.92461 0.00003 -0.00011 0.00468 0.00454 1.92915 A34 1.90134 -0.00003 -0.00014 0.00948 0.00934 1.91068 A35 1.89414 0.00001 0.00001 0.00428 0.00426 1.89840 A36 1.89822 -0.00001 -0.00006 0.00281 0.00272 1.90094 A37 2.00981 0.00041 0.00121 -0.03502 -0.03381 1.97600 A38 1.91325 -0.00010 -0.00065 0.04345 0.04280 1.95604 A39 1.77208 -0.00010 -0.00069 0.04155 0.04085 1.81294 D1 -1.16453 0.00005 -0.00036 0.02169 0.02112 -1.14340 D2 1.07060 0.00002 0.00074 -0.04213 -0.04110 1.02949 D3 -3.12977 -0.00008 0.00023 -0.01602 -0.01575 3.13766 D4 0.93892 0.00002 -0.00096 0.04882 0.04757 0.98649 D5 -3.10914 -0.00002 0.00015 -0.01500 -0.01466 -3.12380 D6 -1.02632 -0.00011 -0.00037 0.01111 0.01069 -1.01563 D7 3.03220 0.00010 -0.00083 0.04935 0.04829 3.08049 D8 -1.01587 0.00006 0.00028 -0.01447 -0.01394 -1.02980 D9 1.06695 -0.00003 -0.00024 0.01164 0.01141 1.07837 D10 -0.98991 0.00005 0.00267 -0.12398 -0.12105 -1.11096 D11 -3.13472 -0.00003 0.00294 -0.14332 -0.13872 3.00975 D12 1.01485 0.00000 0.00116 -0.06016 -0.05951 0.95534 D13 3.07624 -0.00006 0.00171 -0.05945 -0.05821 3.01803 D14 0.93143 -0.00014 0.00199 -0.07880 -0.07587 0.85556 D15 -1.20219 -0.00011 0.00021 0.00436 0.00333 -1.19886 D16 0.93658 0.00008 0.00218 -0.10722 -0.10547 0.83111 D17 -1.20823 0.00000 0.00245 -0.12656 -0.12313 -1.33137 D18 2.94133 0.00003 0.00067 -0.04340 -0.04393 2.89741 D19 3.00952 0.00002 0.00188 -0.07891 -0.07696 2.93256 D20 -1.17655 -0.00002 0.00188 -0.07972 -0.07779 -1.25434 D21 0.90105 -0.00004 0.00162 -0.07104 -0.06937 0.83168 D22 -1.06992 0.00007 0.00318 -0.16068 -0.15749 -1.22742 D23 1.02719 0.00004 0.00318 -0.16150 -0.15832 0.86887 D24 3.10479 0.00002 0.00292 -0.15282 -0.14990 2.95488 D25 1.01849 0.00006 0.00254 -0.09979 -0.09731 0.92117 D26 3.11560 0.00002 0.00254 -0.10061 -0.09814 3.01746 D27 -1.08999 0.00000 0.00228 -0.09193 -0.08972 -1.17971 D28 -2.69799 -0.00004 0.00373 -0.29773 -0.29378 -2.99177 D29 1.56206 -0.00010 0.00338 -0.27128 -0.26774 1.29432 D30 -0.60630 0.00005 0.00343 -0.29499 -0.29194 -0.89824 D31 0.88789 -0.00010 -0.00334 0.10457 0.10286 0.99074 D32 -1.14008 0.00002 -0.00232 0.04830 0.04673 -1.09335 D33 3.02284 -0.00011 -0.00353 0.10961 0.10696 3.12980 D34 -1.23132 -0.00011 -0.00255 0.05706 0.05770 -1.17362 D35 3.02390 0.00002 -0.00153 0.00080 0.00158 3.02547 D36 0.90364 -0.00011 -0.00274 0.06210 0.06181 0.96544 D37 2.98725 -0.00003 -0.00435 0.18767 0.18013 -3.11581 D38 0.95928 0.00010 -0.00333 0.13141 0.12400 1.08328 D39 -1.16098 -0.00003 -0.00454 0.19271 0.18423 -0.97675 D40 -2.29879 0.00028 -0.02767 1.62896 1.59766 -0.70113 D41 -0.30177 0.00029 -0.02928 1.71298 1.68170 1.37993 D42 1.78554 0.00036 -0.02711 1.57521 1.55373 -2.94391 D43 1.03730 0.00000 0.00578 -0.33478 -0.32788 0.70942 D44 3.13346 0.00004 0.00608 -0.34642 -0.33946 2.79400 D45 -1.05837 0.00003 0.00561 -0.32120 -0.31449 -1.37286 D46 -3.12288 -0.00002 0.00572 -0.33625 -0.33098 2.82932 D47 -1.02673 0.00002 0.00603 -0.34789 -0.34256 -1.36929 D48 1.06463 0.00001 0.00556 -0.32267 -0.31759 0.74704 D49 -1.07230 -0.00006 0.00485 -0.28656 -0.28211 -1.35441 D50 1.02386 -0.00002 0.00515 -0.29820 -0.29369 0.73017 D51 3.11522 -0.00003 0.00468 -0.27298 -0.26872 2.84650 D52 1.88155 0.00000 0.00797 -0.18237 -0.17441 1.70715 Item Value Threshold Converged? Maximum Force 0.002389 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 2.599626 0.001800 NO RMS Displacement 0.461724 0.001200 NO Predicted change in Energy=-5.222145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961023 -1.789751 -0.682292 2 1 0 0.263100 -2.423068 -0.119524 3 1 0 0.697007 -1.767677 -1.748423 4 1 0 1.960270 -2.230056 -0.594413 5 6 0 0.929041 -0.395669 -0.073183 6 6 0 -0.482838 0.199365 -0.311117 7 1 0 -0.631151 0.303209 -1.385367 8 6 0 -0.857879 1.520701 0.343969 9 1 0 -0.160737 2.319206 0.071764 10 1 0 -0.836756 1.425229 1.437774 11 6 0 -2.281052 1.775053 -0.130951 12 1 0 -2.840113 0.826465 -0.116254 13 1 0 -2.808607 2.487567 0.513094 14 1 0 -2.298942 2.165876 -1.156999 15 6 0 1.319495 -0.428562 1.396495 16 1 0 1.498550 0.584062 1.765176 17 1 0 0.504132 -0.886240 1.967360 18 1 0 2.230511 -1.022370 1.539289 19 8 0 1.885668 0.347531 -0.886821 20 8 0 2.151020 1.563245 -0.407222 21 8 0 -1.557933 -0.634044 0.177741 22 8 0 -1.324123 -2.002334 -0.073323 23 1 0 -0.958232 -2.338767 0.775609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097677 0.000000 3 H 1.098556 1.808625 0.000000 4 H 1.095485 1.772895 1.772390 0.000000 5 C 1.521677 2.134471 2.177769 2.167969 0.000000 6 C 2.485777 2.733182 2.706868 3.457039 1.550510 7 H 2.722097 3.136022 2.486843 3.709246 2.155101 8 C 3.914167 4.126104 4.196333 4.784423 2.653220 9 H 4.325560 4.765017 4.555373 5.063422 2.929023 10 H 4.250033 4.294676 4.764340 5.031326 2.952406 11 C 4.850036 4.908875 4.902651 5.851880 3.875573 12 H 4.649044 4.493262 4.680252 5.710922 3.962573 13 H 5.825332 5.826656 5.959101 6.798876 4.756762 14 H 5.147786 5.357128 4.979793 6.146675 4.260991 15 C 2.510516 2.718885 3.474368 2.760378 1.521015 16 H 3.451669 3.757825 4.303315 3.701365 2.159577 17 H 2.836501 2.602886 3.823764 3.238651 2.141266 18 H 2.671310 2.929901 3.703534 2.466621 2.164865 19 O 2.337685 3.301164 2.574758 2.595192 1.459277 20 O 3.568520 4.420147 3.874019 3.802705 2.332844 21 O 2.901801 2.570045 3.174899 3.939698 2.510941 22 O 2.374431 1.642689 2.635524 3.333260 2.767331 23 H 2.471929 1.516582 3.071921 3.225900 2.838640 6 7 8 9 10 6 C 0.000000 7 H 1.089400 0.000000 8 C 1.521750 2.127038 0.000000 9 H 2.178089 2.531553 1.094400 0.000000 10 H 2.164861 3.044885 1.098167 1.766969 0.000000 11 C 2.397670 2.542057 1.521731 2.198392 2.160848 12 H 2.447033 2.600760 2.150121 3.072894 2.605179 13 H 3.365173 3.621724 2.183752 2.689671 2.423178 14 H 2.807297 2.510618 2.178489 2.470888 3.069103 15 C 2.560983 3.475523 3.106187 3.390609 2.843882 16 H 2.895666 3.813190 2.906868 2.937959 2.503679 17 H 2.710001 3.734224 3.206842 3.782885 2.724212 18 H 3.504127 4.301149 4.175423 4.363236 3.925452 19 O 2.441968 2.566105 3.227727 2.999027 3.738552 20 O 2.967594 3.207014 3.101544 2.478937 3.514238 21 O 1.445469 2.044669 2.271703 3.268802 2.519600 22 O 2.368920 2.741751 3.578169 4.477747 3.777450 23 H 2.801622 3.428825 3.884827 4.777877 3.823726 11 12 13 14 15 11 C 0.000000 12 H 1.101174 0.000000 13 H 1.095803 1.776607 0.000000 14 H 1.098106 1.780460 1.775515 0.000000 15 C 4.489203 4.600635 5.130831 5.132692 0.000000 16 H 4.393079 4.735243 4.872642 5.046007 1.092425 17 H 4.386643 4.296368 4.946888 5.189822 1.095524 18 H 5.565022 5.645373 6.226190 6.160424 1.096790 19 O 4.468860 4.812084 5.345627 4.570595 2.477176 20 O 4.445723 5.053604 5.128280 4.552746 2.812850 21 O 2.534154 1.965580 3.379512 3.189072 3.131641 22 O 3.897138 3.209699 4.765164 4.415722 3.409669 23 H 4.415339 3.788877 5.175548 5.081761 3.036844 16 17 18 19 20 16 H 0.000000 17 H 1.786486 0.000000 18 H 1.779723 1.783862 0.000000 19 O 2.690519 3.402525 2.807410 0.000000 20 O 2.470593 3.788252 3.237380 1.333562 0.000000 21 O 3.653192 2.741979 4.044368 3.735661 4.350470 22 O 4.246999 2.958474 4.024459 4.060345 4.990136 23 H 3.944356 2.380885 3.533297 4.250604 5.127596 21 22 23 21 O 0.000000 22 O 1.410645 0.000000 23 H 1.903463 0.983743 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 6 0 1.298062 -1.534790 -0.609765 2 1 0 0.714140 -2.311387 -0.099053 3 1 0 1.095392 -1.539123 -1.689455 4 1 0 2.359752 -1.764588 -0.468011 5 6 0 0.947164 -0.192788 0.015856 6 6 0 -0.541010 0.108356 -0.298363 7 1 0 -0.646903 0.207820 -1.378032 8 6 0 -1.214831 1.308123 0.351443 9 1 0 -0.681807 2.238652 0.133014 10 1 0 -1.236041 1.190449 1.443081 11 6 0 -2.630979 1.279720 -0.204778 12 1 0 -2.983885 0.237130 -0.237151 13 1 0 -3.328555 1.852865 0.416251 14 1 0 -2.670891 1.685347 -1.224440 15 6 0 1.252952 -0.183830 1.505789 16 1 0 1.199883 0.834069 1.898798 17 1 0 0.517849 -0.812648 2.019972 18 1 0 2.256772 -0.583258 1.694874 19 8 0 1.775475 0.750565 -0.728104 20 8 0 1.758924 1.981907 -0.216331 21 8 0 -1.448384 -0.938930 0.113030 22 8 0 -0.925639 -2.223942 -0.142703 23 1 0 -0.546855 -2.500870 0.721927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5531993 1.2172608 0.8260126 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 622.4137266116 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 = 622.3973789382 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993015 -0.017123 0.026325 -0.113736 Ang= -13.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -537.123473275 A.U. after 23 cycles NFock= 23 Conv=0.25D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032916295 -0.013573018 -0.000657174 2 1 0.040971774 0.004115424 -0.023561094 3 1 -0.002686239 -0.002358381 0.008047014 4 1 0.002397860 0.007153059 -0.002088071 5 6 -0.013146519 -0.011798777 0.003114477 6 6 0.002620200 0.003237448 0.001601662 7 1 0.004305987 -0.001185788 -0.004862464 8 6 0.000278090 -0.002030426 -0.000210596 9 1 -0.003197404 -0.004057880 -0.001011990 10 1 0.001405390 -0.001721293 -0.005082691 11 6 -0.015689350 0.011742066 0.000911948 12 1 0.000527117 0.015560156 -0.000333227 13 1 0.002539237 -0.000754291 -0.003549729 14 1 0.000791263 -0.001410807 0.004327094 15 6 0.004930497 0.003357441 -0.002268034 16 1 -0.002044295 -0.003614624 0.000872376 17 1 0.003077272 0.002857226 -0.000364798 18 1 -0.004300002 0.002545662 -0.000777470 19 8 0.003144577 0.026795190 0.013383922 20 8 -0.004318434 -0.023955613 -0.009920289 21 8 0.015424031 -0.013471940 0.011943667 22 8 -0.050789129 -0.007911964 0.020176900 23 1 -0.019158216 0.010481129 -0.009691431 ------------------------------------------------------------------- Cartesian Forces: Max 0.050789129 RMS 0.012427243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.180164125 RMS 0.030218107 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 DE= 5.43D-02 DEPred=-5.22D-04 R=-1.04D+02 Trust test=-1.04D+02 RLast= 3.06D+00 DXMaxT set to 3.31D-01 ITU= -1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99515. Iteration 1 RMS(Cart)= 0.19340721 RMS(Int)= 0.23657884 Iteration 2 RMS(Cart)= 0.08081920 RMS(Int)= 0.20048370 Iteration 3 RMS(Cart)= 0.06750732 RMS(Int)= 0.16793359 Iteration 4 RMS(Cart)= 0.06850189 RMS(Int)= 0.13536723 Iteration 5 RMS(Cart)= 0.06896552 RMS(Int)= 0.10281016 Iteration 6 RMS(Cart)= 0.06929505 RMS(Int)= 0.07028081 Iteration 7 RMS(Cart)= 0.06945980 RMS(Int)= 0.03784759 Iteration 8 RMS(Cart)= 0.06942491 RMS(Int)= 0.00701265 Iteration 9 RMS(Cart)= 0.01213245 RMS(Int)= 0.00014618 Iteration 10 RMS(Cart)= 0.00023996 RMS(Int)= 0.00000801 Iteration 11 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07431 -0.04050 -0.01785 0.00000 -0.01785 2.05646 R2 2.07597 -0.00721 -0.01402 0.00000 -0.01402 2.06195 R3 2.07017 -0.00086 -0.01111 0.00000 -0.01111 2.05906 R4 2.87555 0.01313 -0.00338 0.00000 -0.00338 2.87218 R5 2.93004 0.05656 -0.00347 0.00000 -0.00347 2.92657 R6 2.87430 -0.00213 -0.01322 0.00000 -0.01322 2.86108 R7 2.75763 -0.00126 0.03525 0.00000 0.03525 2.79288 R8 2.05867 0.00410 0.00578 0.00000 0.00578 2.06445 R9 2.87569 0.01621 -0.00275 0.00000 -0.00275 2.87294 R10 2.73154 0.05443 -0.02404 0.00000 -0.02404 2.70750 R11 2.06812 -0.00474 -0.00695 0.00000 -0.00695 2.06117 R12 2.07524 -0.00489 -0.01168 0.00000 -0.01168 2.06356 R13 2.87565 0.01484 0.00339 0.00000 0.00339 2.87904 R14 2.08092 -0.01368 -0.02117 0.00000 -0.02117 2.05975 R15 2.07077 -0.00380 -0.01073 0.00000 -0.01073 2.06004 R16 2.07512 -0.00456 -0.01195 0.00000 -0.01195 2.06317 R17 2.06438 -0.00339 -0.01188 0.00000 -0.01188 2.05250 R18 2.07024 -0.00367 -0.01036 0.00000 -0.01036 2.05988 R19 2.07263 -0.00505 -0.01267 0.00000 -0.01267 2.05997 R20 2.52007 -0.02627 -0.06264 0.00000 -0.06264 2.45742 R21 2.66573 -0.01595 0.02143 0.00000 0.02143 2.68717 R22 1.85901 -0.01908 -0.03541 0.00000 -0.03541 1.82360 A1 1.93515 -0.00940 -0.03186 0.00000 -0.03186 1.90329 A2 1.88277 -0.01029 0.01438 0.00000 0.01438 1.89715 A3 1.88598 0.03147 0.02873 0.00000 0.02873 1.91472 A4 1.88089 0.00260 0.01120 0.00000 0.01120 1.89209 A5 1.94444 -0.00001 -0.00879 0.00000 -0.00879 1.93565 A6 1.93402 -0.01534 -0.01367 0.00000 -0.01367 1.92034 A7 1.88525 0.07740 0.04333 0.00000 0.04334 1.92859 A8 1.94075 -0.01737 0.01344 0.00000 0.01344 1.95419 A9 1.80249 -0.03091 -0.01279 0.00000 -0.01279 1.78970 A10 1.97179 -0.02594 0.01527 0.00000 0.01528 1.98706 A11 1.89223 -0.02202 -0.04235 0.00000 -0.04235 1.84988 A12 1.96219 0.02118 -0.02055 0.00000 -0.02055 1.94163 A13 1.88796 -0.00587 -0.01927 0.00000 -0.01927 1.86869 A14 2.08470 -0.06607 -0.06235 0.00000 -0.06237 2.02234 A15 1.98679 0.11406 -0.13284 0.00000 -0.13285 1.85394 A16 1.88407 0.02597 0.03262 0.00000 0.03265 1.91672 A17 1.86210 -0.01432 0.01774 0.00000 0.01779 1.87989 A18 1.74339 -0.05296 0.17301 0.00000 0.17303 1.91643 A19 1.94924 -0.01869 -0.04636 0.00000 -0.04637 1.90287 A20 1.92681 -0.01537 -0.02997 0.00000 -0.02996 1.89686 A21 1.81448 0.05364 0.14194 0.00000 0.14194 1.95642 A22 1.87435 0.01004 -0.00819 0.00000 -0.00818 1.86618 A23 1.97814 -0.02067 -0.05428 0.00000 -0.05428 1.92386 A24 1.92130 -0.00952 -0.00606 0.00000 -0.00605 1.91525 A25 1.90357 0.01121 0.03658 0.00000 0.03658 1.94015 A26 1.95574 -0.00191 -0.02694 0.00000 -0.02694 1.92880 A27 1.94587 -0.00284 -0.00618 0.00000 -0.00618 1.93968 A28 1.88374 -0.00394 0.00384 0.00000 0.00384 1.88758 A29 1.88682 -0.00272 -0.00540 0.00000 -0.00540 1.88142 A30 1.88589 -0.00002 -0.00176 0.00000 -0.00176 1.88414 A31 1.92637 0.00206 0.02411 0.00000 0.02411 1.95048 A32 1.89808 0.00183 -0.00388 0.00000 -0.00388 1.89420 A33 1.92915 -0.00065 -0.00451 0.00000 -0.00451 1.92463 A34 1.91068 -0.00262 -0.00929 0.00000 -0.00929 1.90139 A35 1.89840 -0.00022 -0.00424 0.00000 -0.00424 1.89416 A36 1.90094 -0.00047 -0.00270 0.00000 -0.00270 1.89824 A37 1.97600 0.00234 0.03365 0.00000 0.03365 2.00965 A38 1.95604 0.18016 -0.04259 0.00000 -0.04259 1.91345 A39 1.81294 -0.01349 -0.04066 0.00000 -0.04066 1.77228 D1 -1.14340 -0.01487 -0.02102 0.00000 -0.02102 -1.16442 D2 1.02949 -0.00531 0.04090 0.00000 0.04090 1.07039 D3 3.13766 -0.00728 0.01567 0.00000 0.01567 -3.12985 D4 0.98649 -0.00559 -0.04734 0.00000 -0.04734 0.93915 D5 -3.12380 0.00396 0.01459 0.00000 0.01459 -3.10921 D6 -1.01563 0.00199 -0.01064 0.00000 -0.01064 -1.02627 D7 3.08049 -0.01262 -0.04805 0.00000 -0.04805 3.03243 D8 -1.02980 -0.00306 0.01387 0.00000 0.01387 -1.01593 D9 1.07837 -0.00504 -0.01136 0.00000 -0.01136 1.06701 D10 -1.11096 -0.00172 0.12046 0.00000 0.12046 -0.99049 D11 3.00975 0.01879 0.13804 0.00000 0.13803 -3.13540 D12 0.95534 0.04615 0.05922 0.00000 0.05922 1.01456 D13 3.01803 -0.01812 0.05793 0.00000 0.05793 3.07596 D14 0.85556 0.00239 0.07550 0.00000 0.07550 0.93106 D15 -1.19886 0.02974 -0.00332 0.00000 -0.00331 -1.20217 D16 0.83111 -0.01058 0.10496 0.00000 0.10496 0.93607 D17 -1.33137 0.00993 0.12254 0.00000 0.12253 -1.20883 D18 2.89741 0.03728 0.04372 0.00000 0.04372 2.94113 D19 2.93256 -0.03469 0.07659 0.00000 0.07659 3.00915 D20 -1.25434 -0.03551 0.07741 0.00000 0.07741 -1.17693 D21 0.83168 -0.03534 0.06903 0.00000 0.06903 0.90071 D22 -1.22742 0.03464 0.15673 0.00000 0.15673 -1.07069 D23 0.86887 0.03382 0.15755 0.00000 0.15755 1.02642 D24 2.95488 0.03399 0.14917 0.00000 0.14917 3.10406 D25 0.92117 0.00181 0.09684 0.00000 0.09684 1.01801 D26 3.01746 0.00099 0.09767 0.00000 0.09767 3.11513 D27 -1.17971 0.00116 0.08929 0.00000 0.08929 -1.09042 D28 -2.99177 0.03126 0.29235 0.00000 0.29235 -2.69942 D29 1.29432 -0.03262 0.26644 0.00000 0.26644 1.56076 D30 -0.89824 0.00237 0.29052 0.00000 0.29052 -0.60772 D31 0.99074 -0.03918 -0.10236 0.00000 -0.10236 0.88838 D32 -1.09335 -0.02940 -0.04650 0.00000 -0.04651 -1.13986 D33 3.12980 -0.04058 -0.10644 0.00000 -0.10645 3.02336 D34 -1.17362 -0.00343 -0.05742 0.00000 -0.05744 -1.23105 D35 3.02547 0.00635 -0.00157 0.00000 -0.00158 3.02389 D36 0.96544 -0.00483 -0.06151 0.00000 -0.06152 0.90393 D37 -3.11581 0.02615 -0.17926 0.00000 -0.17924 2.98813 D38 1.08328 0.03594 -0.12340 0.00000 -0.12339 0.95989 D39 -0.97675 0.02475 -0.18334 0.00000 -0.18332 -1.16007 D40 -0.70113 -0.04722 -1.58990 0.00000 -1.58989 -2.29102 D41 1.37993 0.00322 -1.67354 0.00000 -1.67353 -0.29360 D42 -2.94391 0.00612 -1.54620 0.00000 -1.54622 1.79306 D43 0.70942 0.00321 0.32629 0.00000 0.32629 1.03571 D44 2.79400 0.00449 0.33781 0.00000 0.33781 3.13181 D45 -1.37286 0.00109 0.31296 0.00000 0.31296 -1.05990 D46 2.82932 0.00417 0.32938 0.00000 0.32938 -3.12449 D47 -1.36929 0.00546 0.34090 0.00000 0.34090 -1.02839 D48 0.74704 0.00206 0.31605 0.00000 0.31605 1.06309 D49 -1.35441 -0.00372 0.28074 0.00000 0.28075 -1.07366 D50 0.73017 -0.00243 0.29227 0.00000 0.29227 1.02244 D51 2.84650 -0.00583 0.26742 0.00000 0.26742 3.11392 D52 1.70715 0.02243 0.17356 0.00000 0.17356 1.88071 Item Value Threshold Converged? Maximum Force 0.180164 0.000450 NO RMS Force 0.030218 0.000300 NO Maximum Displacement 2.593142 0.001800 NO RMS Displacement 0.460981 0.001200 NO Predicted change in Energy=-1.906882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241253 -1.812576 -0.498481 2 1 0 0.690661 -2.539505 0.095378 3 1 0 0.927438 -1.892933 -1.540422 4 1 0 2.303796 -2.046747 -0.440103 5 6 0 0.986277 -0.413697 0.038353 6 6 0 -0.492126 -0.008997 -0.182865 7 1 0 -0.691388 -0.095154 -1.253538 8 6 0 -0.880146 1.378086 0.303695 9 1 0 -0.171154 2.105512 -0.093619 10 1 0 -0.787945 1.405693 1.391434 11 6 0 -2.300540 1.751090 -0.101857 12 1 0 -3.023921 1.042875 0.302108 13 1 0 -2.554961 2.744517 0.267932 14 1 0 -2.410898 1.757851 -1.188028 15 6 0 1.454744 -0.262415 1.470104 16 1 0 1.393572 0.768377 1.806881 17 1 0 0.823795 -0.881179 2.108247 18 1 0 2.487415 -0.597792 1.567073 19 8 0 1.781090 0.431295 -0.877363 20 8 0 2.166585 1.570692 -0.383157 21 8 0 -1.282505 -0.997607 0.488486 22 8 0 -2.307566 -1.461128 -0.381252 23 1 0 -1.992022 -2.347291 -0.596622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088231 0.000000 3 H 1.091137 1.774813 0.000000 4 H 1.089606 1.769676 1.768819 0.000000 5 C 1.519890 2.147021 2.164286 2.152122 0.000000 6 C 2.521331 2.807111 2.721643 3.469261 1.548675 7 H 2.693464 3.115202 2.436167 3.666267 2.141264 8 C 3.914606 4.225913 4.167456 4.734997 2.600851 9 H 4.184521 4.728068 4.391777 4.846306 2.775514 10 H 4.248138 4.408018 4.734897 4.983245 2.879040 11 C 5.039972 5.234061 5.076240 5.978117 3.938163 12 H 5.194829 5.164717 5.256151 6.203322 4.274676 13 H 5.980445 6.203606 6.074799 6.860396 4.750514 14 H 5.153797 5.452895 4.959525 6.104317 4.214312 15 C 2.514738 2.767459 3.464089 2.748385 1.514021 16 H 3.463988 3.790173 4.301662 3.715154 2.165844 17 H 2.799429 2.611400 3.787767 3.169075 2.128239 18 H 2.700950 3.027286 3.710451 2.482326 2.150416 19 O 2.338789 3.310727 2.563281 2.570041 1.477930 20 O 3.509422 4.393298 3.856352 3.620488 2.347040 21 O 2.829775 2.534831 3.130802 3.850263 2.385569 22 O 3.568105 3.221714 3.463435 4.648771 3.481750 23 H 3.278661 2.777156 3.101684 4.309161 3.607249 6 7 8 9 10 6 C 0.000000 7 H 1.092460 0.000000 8 C 1.520296 2.151985 0.000000 9 H 2.140592 2.541453 1.090722 0.000000 10 H 2.137118 3.042654 1.091989 1.753728 0.000000 11 C 2.524843 2.706355 1.523523 2.158695 2.153406 12 H 2.784173 3.025864 2.169825 3.069866 2.513535 13 H 3.469920 3.721761 2.161809 2.494309 2.485367 14 H 2.795316 2.528761 2.170866 2.516952 3.067835 15 C 2.566482 3.471611 3.082769 3.270452 2.796145 16 H 2.849432 3.802487 2.793046 2.801464 2.310365 17 H 2.782364 3.770307 3.356204 3.841674 2.888133 18 H 3.505229 4.279401 4.103740 4.139292 3.843538 19 O 2.417374 2.555739 3.061615 2.688589 3.563262 20 O 3.099077 3.420616 3.129126 2.415551 3.450456 21 O 1.432745 2.049021 2.416600 3.347132 2.614528 22 O 2.333208 2.288842 3.250817 4.167482 3.697340 23 H 2.808647 2.682407 3.990648 4.836944 4.414415 11 12 13 14 15 11 C 0.000000 12 H 1.089971 0.000000 13 H 1.090124 1.765412 0.000000 14 H 1.091784 1.762808 1.764676 0.000000 15 C 4.541742 4.808995 5.154085 5.107869 0.000000 16 H 4.272642 4.674820 4.675939 4.941915 1.086137 17 H 4.644876 4.665731 5.286627 5.319130 1.090042 18 H 5.588120 5.887848 6.187435 6.093694 1.090088 19 O 4.359240 4.985310 5.046190 4.407836 2.469482 20 O 4.479606 5.262084 4.908642 4.651472 2.702143 21 O 2.990023 2.689021 3.958697 3.417092 2.999435 22 O 3.224354 2.692615 4.262639 3.320149 4.361124 23 H 4.139651 3.655921 5.195273 4.168622 4.527500 16 17 18 19 20 16 H 0.000000 17 H 1.771018 0.000000 18 H 1.766471 1.772233 0.000000 19 O 2.732940 3.398952 2.744665 0.000000 20 O 2.457137 3.744576 2.934050 1.300412 0.000000 21 O 3.466735 2.659640 3.941510 3.645946 4.387726 22 O 4.843247 4.042199 5.247205 4.532604 5.404624 23 H 5.190999 4.170687 5.273299 4.694223 5.717532 21 22 23 21 O 0.000000 22 O 1.421987 0.000000 23 H 1.871503 0.965007 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 6 0 1.232106 -1.821184 -0.463876 2 1 0 0.680000 -2.535247 0.144021 3 1 0 0.914510 -1.917736 -1.503294 4 1 0 2.293706 -2.059446 -0.404905 5 6 0 0.985552 -0.412166 0.049878 6 6 0 -0.491621 -0.004167 -0.173488 7 1 0 -0.694786 -0.107558 -1.241899 8 6 0 -0.871436 1.392844 0.290624 9 1 0 -0.160289 2.109983 -0.121270 10 1 0 -0.775553 1.438501 1.377437 11 6 0 -2.291354 1.765739 -0.116692 12 1 0 -3.016778 1.067989 0.301570 13 1 0 -2.539830 2.766525 0.236941 14 1 0 -2.405225 1.754558 -1.202464 15 6 0 1.459408 -0.238816 1.477348 16 1 0 1.404249 0.797837 1.796723 17 1 0 0.827607 -0.843590 2.127937 18 1 0 2.490782 -0.577468 1.576721 19 8 0 1.781387 0.413292 -0.882616 20 8 0 2.173918 1.559057 -0.409106 21 8 0 -1.284503 -0.977396 0.517107 22 8 0 -2.314596 -1.450695 -0.341346 23 1 0 -2.003982 -2.341904 -0.542604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6775221 1.0463700 0.7831683 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 612.4310101640 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 = 612.4148853325 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 0.000053 -0.000015 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993008 0.017343 -0.026347 0.113753 Ang= 13.56 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) = -537.177804653 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190521 -0.000103340 -0.000378899 2 1 0.000274789 0.000168119 -0.000298381 3 1 0.000043743 -0.000007400 0.000581352 4 1 -0.000493354 0.000008807 0.000098594 5 6 -0.000703966 -0.000293127 -0.000096885 6 6 0.000924908 0.000132800 -0.000333983 7 1 -0.000119842 -0.000014481 0.000644463 8 6 -0.000052122 -0.000214027 0.000229180 9 1 -0.000269225 -0.000389179 0.000202837 10 1 0.000046990 -0.000021421 -0.000441469 11 6 -0.000426001 0.000395726 0.000018764 12 1 0.000417961 0.000337982 -0.000173726 13 1 0.000032627 -0.000454660 -0.000242851 14 1 0.000157317 0.000023902 0.000483197 15 6 0.000186679 0.000252157 -0.000160141 16 1 -0.000054448 -0.000401585 -0.000066958 17 1 0.000267009 0.000243251 -0.000280285 18 1 -0.000474902 0.000138481 -0.000024055 19 8 0.000882271 0.002246558 0.001355668 20 8 -0.000704435 -0.002151831 -0.001122138 21 8 -0.000019251 0.000477092 0.000444058 22 8 0.000477685 -0.002161124 -0.000901191 23 1 -0.000584954 0.001787300 0.000462850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246558 RMS 0.000652883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520666 RMS 0.000368710 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 ITU= 0 -1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00118 0.00258 0.00302 0.00352 0.00384 Eigenvalues --- 0.00491 0.00515 0.00698 0.03582 0.04009 Eigenvalues --- 0.04255 0.04887 0.04947 0.05466 0.05527 Eigenvalues --- 0.05599 0.05660 0.05734 0.05898 0.07180 Eigenvalues --- 0.07558 0.08084 0.08340 0.12151 0.15384 Eigenvalues --- 0.15754 0.15976 0.15998 0.16000 0.16001 Eigenvalues --- 0.16005 0.16039 0.16124 0.16254 0.16294 Eigenvalues --- 0.16700 0.18115 0.21882 0.23606 0.24459 Eigenvalues --- 0.27165 0.28242 0.29109 0.29981 0.30435 Eigenvalues --- 0.32556 0.33897 0.34029 0.34060 0.34138 Eigenvalues --- 0.34177 0.34206 0.34248 0.34289 0.34302 Eigenvalues --- 0.34387 0.34625 0.35524 0.37498 0.39412 Eigenvalues --- 0.46062 0.55629 1.23504 RFO step: Lambda=-1.34473342D-03 EMin=-1.18403334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05910291 RMS(Int)= 0.04341741 Iteration 2 RMS(Cart)= 0.06815491 RMS(Int)= 0.01182838 Iteration 3 RMS(Cart)= 0.02344728 RMS(Int)= 0.00058897 Iteration 4 RMS(Cart)= 0.00079081 RMS(Int)= 0.00012367 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00012367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 -0.00041 0.00000 0.00241 0.00241 2.05887 R2 2.06195 -0.00057 0.00000 0.00121 0.00121 2.06316 R3 2.05906 -0.00048 0.00000 0.00091 0.00091 2.05997 R4 2.87218 -0.00006 0.00000 -0.00386 -0.00386 2.86831 R5 2.92657 -0.00064 0.00000 0.00056 0.00056 2.92714 R6 2.86108 -0.00050 0.00000 -0.00144 -0.00144 2.85964 R7 2.79288 0.00000 0.00000 -0.01161 -0.01161 2.78127 R8 2.06445 -0.00061 0.00000 -0.00295 -0.00295 2.06150 R9 2.87294 -0.00025 0.00000 -0.00169 -0.00169 2.87125 R10 2.70750 0.00000 0.00000 0.00231 0.00231 2.70980 R11 2.06117 -0.00051 0.00000 -0.00079 -0.00079 2.06038 R12 2.06356 -0.00044 0.00000 0.00077 0.00077 2.06433 R13 2.87904 -0.00012 0.00000 -0.00373 -0.00373 2.87531 R14 2.05975 -0.00056 0.00000 0.00204 0.00204 2.06178 R15 2.06004 -0.00050 0.00000 0.00067 0.00067 2.06070 R16 2.06317 -0.00050 0.00000 0.00091 0.00091 2.06408 R17 2.05250 -0.00040 0.00000 0.00107 0.00107 2.05357 R18 2.05988 -0.00046 0.00000 0.00067 0.00067 2.06055 R19 2.05997 -0.00050 0.00000 0.00124 0.00124 2.06120 R20 2.45742 -0.00252 0.00000 0.01167 0.01167 2.46910 R21 2.68717 0.00047 0.00000 -0.00862 -0.00862 2.67855 R22 1.82360 -0.00194 0.00000 0.00510 0.00510 1.82870 A1 1.90329 -0.00011 0.00000 0.00974 0.00975 1.91303 A2 1.89715 -0.00014 0.00000 -0.00559 -0.00561 1.89154 A3 1.91472 0.00016 0.00000 -0.00704 -0.00705 1.90767 A4 1.89209 0.00005 0.00000 -0.00094 -0.00094 1.89115 A5 1.93565 -0.00001 0.00000 0.00165 0.00165 1.93730 A6 1.92034 0.00004 0.00000 0.00219 0.00219 1.92253 A7 1.92859 0.00004 0.00000 -0.00562 -0.00563 1.92296 A8 1.95419 0.00014 0.00000 -0.00438 -0.00440 1.94979 A9 1.78970 -0.00004 0.00000 -0.00214 -0.00211 1.78758 A10 1.98706 -0.00013 0.00000 -0.00117 -0.00123 1.98584 A11 1.84988 0.00013 0.00000 0.01266 0.01266 1.86254 A12 1.94163 -0.00012 0.00000 0.00152 0.00149 1.94313 A13 1.86869 0.00000 0.00000 0.00423 0.00416 1.87285 A14 2.02234 -0.00014 0.00000 0.01050 0.01087 2.03321 A15 1.85394 0.00015 0.00000 0.04298 0.04314 1.89708 A16 1.91672 0.00014 0.00000 -0.00695 -0.00728 1.90943 A17 1.87989 -0.00011 0.00000 -0.00169 -0.00252 1.87737 A18 1.91643 -0.00004 0.00000 -0.04744 -0.04776 1.86867 A19 1.90287 -0.00019 0.00000 0.00282 0.00283 1.90570 A20 1.89686 -0.00017 0.00000 0.00964 0.00962 1.90648 A21 1.95642 0.00046 0.00000 -0.02608 -0.02607 1.93035 A22 1.86618 0.00005 0.00000 0.00088 0.00081 1.86699 A23 1.92386 -0.00014 0.00000 0.00955 0.00950 1.93335 A24 1.91525 -0.00003 0.00000 0.00445 0.00447 1.91972 A25 1.94015 -0.00008 0.00000 -0.00790 -0.00790 1.93225 A26 1.92880 0.00019 0.00000 0.00557 0.00557 1.93437 A27 1.93968 -0.00016 0.00000 -0.00025 -0.00026 1.93943 A28 1.88758 -0.00002 0.00000 -0.00110 -0.00109 1.88649 A29 1.88142 0.00011 0.00000 0.00406 0.00406 1.88548 A30 1.88414 -0.00003 0.00000 -0.00025 -0.00026 1.88388 A31 1.95048 0.00005 0.00000 -0.00774 -0.00774 1.94273 A32 1.89420 -0.00005 0.00000 0.00056 0.00056 1.89476 A33 1.92463 0.00003 0.00000 0.00031 0.00031 1.92494 A34 1.90139 -0.00003 0.00000 0.00370 0.00370 1.90509 A35 1.89416 0.00000 0.00000 0.00188 0.00187 1.89603 A36 1.89824 -0.00001 0.00000 0.00153 0.00153 1.89977 A37 2.00965 0.00043 0.00000 -0.01226 -0.01226 1.99739 A38 1.91345 -0.00010 0.00000 0.01299 0.01299 1.92645 A39 1.77228 -0.00010 0.00000 0.00901 0.00901 1.78130 D1 -1.16442 0.00005 0.00000 -0.01200 -0.01200 -1.17642 D2 1.07039 0.00002 0.00000 -0.02155 -0.02154 1.04886 D3 -3.12985 -0.00008 0.00000 -0.02313 -0.02312 3.13022 D4 0.93915 0.00002 0.00000 -0.00340 -0.00341 0.93574 D5 -3.10921 -0.00002 0.00000 -0.01295 -0.01295 -3.12216 D6 -1.02627 -0.00012 0.00000 -0.01453 -0.01453 -1.04080 D7 3.03243 0.00010 0.00000 -0.00209 -0.00210 3.03033 D8 -1.01593 0.00007 0.00000 -0.01164 -0.01164 -1.02757 D9 1.06701 -0.00003 0.00000 -0.01322 -0.01322 1.05379 D10 -0.99049 0.00005 0.00000 -0.02232 -0.02237 -1.01286 D11 -3.13540 -0.00003 0.00000 -0.02368 -0.02357 3.12422 D12 1.01456 -0.00001 0.00000 -0.00195 -0.00198 1.01258 D13 3.07596 -0.00007 0.00000 -0.01075 -0.01080 3.06516 D14 0.93106 -0.00015 0.00000 -0.01211 -0.01200 0.91905 D15 -1.20217 -0.00012 0.00000 0.00962 0.00959 -1.19258 D16 0.93607 0.00008 0.00000 -0.02089 -0.02097 0.91510 D17 -1.20883 0.00000 0.00000 -0.02225 -0.02217 -1.23100 D18 2.94113 0.00002 0.00000 -0.00052 -0.00058 2.94055 D19 3.00915 0.00002 0.00000 -0.02361 -0.02360 2.98554 D20 -1.17693 -0.00002 0.00000 -0.02343 -0.02343 -1.20036 D21 0.90071 -0.00004 0.00000 -0.02104 -0.02104 0.87967 D22 -1.07069 0.00008 0.00000 -0.03596 -0.03596 -1.10664 D23 1.02642 0.00004 0.00000 -0.03579 -0.03578 0.99064 D24 3.10406 0.00002 0.00000 -0.03339 -0.03339 3.07067 D25 1.01801 0.00006 0.00000 -0.01924 -0.01924 0.99877 D26 3.11513 0.00002 0.00000 -0.01906 -0.01907 3.09606 D27 -1.09042 0.00000 0.00000 -0.01667 -0.01668 -1.10710 D28 -2.69942 -0.00003 0.00000 -0.03396 -0.03395 -2.73337 D29 1.56076 -0.00011 0.00000 -0.03170 -0.03169 1.52907 D30 -0.60772 0.00005 0.00000 -0.03961 -0.03963 -0.64735 D31 0.88838 -0.00011 0.00000 -0.02777 -0.02772 0.86066 D32 -1.13986 0.00003 0.00000 -0.03567 -0.03563 -1.17549 D33 3.02336 -0.00011 0.00000 -0.03104 -0.03094 2.99241 D34 -1.23105 -0.00011 0.00000 -0.03544 -0.03528 -1.26633 D35 3.02389 0.00003 0.00000 -0.04334 -0.04319 2.98071 D36 0.90393 -0.00012 0.00000 -0.03870 -0.03850 0.86542 D37 2.98813 -0.00004 0.00000 -0.00059 -0.00083 2.98730 D38 0.95989 0.00010 0.00000 -0.00849 -0.00874 0.95115 D39 -1.16007 -0.00004 0.00000 -0.00385 -0.00405 -1.16413 D40 -2.29102 0.00029 0.00000 0.45862 0.45826 -1.83276 D41 -0.29360 0.00031 0.00000 0.48345 0.48337 0.18977 D42 1.79306 0.00038 0.00000 0.44696 0.44740 2.24045 D43 1.03571 0.00000 0.00000 -0.03447 -0.03445 1.00126 D44 3.13181 0.00005 0.00000 -0.03735 -0.03733 3.09448 D45 -1.05990 0.00003 0.00000 -0.03415 -0.03412 -1.09402 D46 -3.12449 -0.00002 0.00000 -0.04196 -0.04198 3.11671 D47 -1.02839 0.00003 0.00000 -0.04483 -0.04486 -1.07325 D48 1.06309 0.00001 0.00000 -0.04163 -0.04166 1.02143 D49 -1.07366 -0.00006 0.00000 -0.03251 -0.03250 -1.10616 D50 1.02244 -0.00002 0.00000 -0.03538 -0.03538 0.98706 D51 3.11392 -0.00004 0.00000 -0.03218 -0.03217 3.08174 D52 1.88071 -0.00001 0.00000 -0.02032 -0.02032 1.86039 Item Value Threshold Converged? Maximum Force 0.002521 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.826968 0.001800 NO RMS Displacement 0.140084 0.001200 NO Predicted change in Energy=-7.973224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143563 -1.807431 -0.523238 2 1 0 0.582497 -2.513754 0.087774 3 1 0 0.810030 -1.874739 -1.560638 4 1 0 2.198144 -2.080481 -0.483318 5 6 0 0.945570 -0.404742 0.021847 6 6 0 -0.522684 0.045059 -0.181199 7 1 0 -0.733534 -0.008230 -1.250197 8 6 0 -0.886208 1.426427 0.336726 9 1 0 -0.150665 2.147896 -0.019963 10 1 0 -0.831031 1.427700 1.427727 11 6 0 -2.286427 1.815711 -0.113776 12 1 0 -3.018427 1.079774 0.222322 13 1 0 -2.569626 2.786106 0.295212 14 1 0 -2.346187 1.879113 -1.202559 15 6 0 1.427915 -0.286289 1.451274 16 1 0 1.429508 0.748521 1.783076 17 1 0 0.762381 -0.866210 2.091371 18 1 0 2.439657 -0.683332 1.543218 19 8 0 1.767168 0.407956 -0.889554 20 8 0 2.161496 1.548937 -0.389712 21 8 0 -1.385671 -0.891862 0.477351 22 8 0 -2.021609 -1.729456 -0.472972 23 1 0 -1.554409 -2.567703 -0.348390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089506 0.000000 3 H 1.091775 1.782519 0.000000 4 H 1.090088 1.767537 1.769127 0.000000 5 C 1.517845 2.141051 2.164144 2.152262 0.000000 6 C 2.514972 2.800232 2.713780 3.465848 1.548973 7 H 2.699831 3.130457 2.441888 3.671113 2.143527 8 C 3.913738 4.212375 4.168322 4.741741 2.609165 9 H 4.192007 4.720182 4.413411 4.859092 2.778388 10 H 4.262787 4.396430 4.746526 5.013515 2.913873 11 C 5.005961 5.197655 5.029997 5.952164 3.923597 12 H 5.119958 5.089028 5.154142 6.139850 4.237600 13 H 5.963070 6.169881 6.048944 6.857216 4.755296 14 H 5.121566 5.435019 4.917451 6.070143 4.189371 15 C 2.508670 2.745080 3.460718 2.748640 1.513258 16 H 3.454525 3.772786 4.294842 3.705482 2.160125 17 H 2.804885 2.600224 3.789007 3.188243 2.128249 18 H 2.685833 2.986270 3.702574 2.473298 2.150460 19 O 2.330453 3.300759 2.564598 2.557947 1.471786 20 O 3.509876 4.384826 3.862523 3.630811 2.337674 21 O 2.869924 2.579921 3.152863 3.896079 2.424759 22 O 3.166531 2.776857 3.036825 4.234341 3.286923 23 H 2.808493 2.181632 2.745964 3.786456 3.326465 6 7 8 9 10 6 C 0.000000 7 H 1.090896 0.000000 8 C 1.519399 2.144732 0.000000 9 H 2.141569 2.549919 1.090306 0.000000 10 H 2.143693 3.040178 1.092396 1.754249 0.000000 11 C 2.500109 2.651356 1.521548 2.163476 2.155218 12 H 2.731703 2.927935 2.163242 3.069796 2.521658 13 H 3.454023 3.683454 2.164335 2.521511 2.480034 14 H 2.780664 2.482938 2.169300 2.508205 3.068856 15 C 2.565072 3.470897 3.087196 3.252955 2.835692 16 H 2.857322 3.801601 2.813187 2.775995 2.386962 17 H 2.765209 3.760316 3.324577 3.791599 2.870785 18 H 3.504230 4.281130 4.119233 4.143568 3.894508 19 O 2.424228 2.560622 3.095392 2.731604 3.627714 20 O 3.083821 3.398000 3.135478 2.416931 3.503284 21 O 1.433965 2.047074 2.375648 3.318537 2.567335 22 O 2.341113 2.286008 3.450267 4.328914 3.872695 23 H 2.814060 2.835136 4.107183 4.931048 4.431830 11 12 13 14 15 11 C 0.000000 12 H 1.091049 0.000000 13 H 1.090477 1.765872 0.000000 14 H 1.092264 1.766674 1.765186 0.000000 15 C 4.545781 4.811072 5.172661 5.096631 0.000000 16 H 4.306404 4.725442 4.728484 4.944504 1.086705 17 H 4.620672 4.644858 5.260025 5.296222 1.090398 18 H 5.597027 5.885915 6.219922 6.083561 1.090742 19 O 4.360647 4.958783 5.085966 4.379722 2.465065 20 O 4.464452 5.237013 4.937937 4.592270 2.701005 21 O 2.914060 2.572602 3.868122 3.379792 3.038340 22 O 3.573143 3.060858 4.613103 3.695865 4.205315 23 H 4.450305 3.971543 5.487090 4.596813 4.163880 16 17 18 19 20 16 H 0.000000 17 H 1.774108 0.000000 18 H 1.768654 1.774027 0.000000 19 O 2.715318 3.393968 2.749824 0.000000 20 O 2.428473 3.734466 2.965909 1.306589 0.000000 21 O 3.510129 2.686977 3.976518 3.674010 4.392231 22 O 4.810440 3.882223 5.006226 4.370000 5.315371 23 H 4.944112 3.770283 4.804331 4.492247 5.545844 21 22 23 21 O 0.000000 22 O 1.417425 0.000000 23 H 1.875837 0.967707 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 6 0 1.157502 -1.802830 -0.429635 2 1 0 0.600717 -2.489122 0.207560 3 1 0 0.826860 -1.913506 -1.464236 4 1 0 2.214138 -2.065586 -0.376972 5 6 0 0.947086 -0.381464 0.059547 6 6 0 -0.524251 0.048158 -0.163861 7 1 0 -0.732256 -0.048761 -1.230348 8 6 0 -0.899962 1.445819 0.298698 9 1 0 -0.169400 2.158637 -0.084627 10 1 0 -0.847259 1.490371 1.388912 11 6 0 -2.302225 1.805805 -0.169465 12 1 0 -3.029081 1.077751 0.193859 13 1 0 -2.594085 2.789194 0.200540 14 1 0 -2.360031 1.825926 -1.260012 15 6 0 1.425242 -0.203092 1.484152 16 1 0 1.417823 0.843927 1.775053 17 1 0 0.762917 -0.762783 2.145241 18 1 0 2.439912 -0.588043 1.593585 19 8 0 1.764223 0.401425 -0.881477 20 8 0 2.148299 1.564296 -0.426073 21 8 0 -1.381213 -0.869116 0.529306 22 8 0 -2.008297 -1.748479 -0.388616 23 1 0 -1.534700 -2.577392 -0.230297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5926735 1.0988590 0.7938337 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 613.7775438085 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 = 613.7611821742 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.010410 0.005981 -0.010369 Ang= 1.82 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) = -537.178324271 A.U. after 18 cycles NFock= 18 Conv=0.34D-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 6 0.000946309 -0.001065359 -0.001746142 2 1 0.001219229 -0.000572128 -0.000603767 3 1 -0.000254410 -0.000595912 0.001639656 4 1 -0.000829029 -0.000059450 0.000623087 5 6 -0.002310099 -0.001836976 0.000303478 6 6 0.000662636 -0.001819173 -0.000391511 7 1 -0.000517105 0.000158004 -0.000153419 8 6 -0.000053345 -0.001082905 0.000426715 9 1 -0.000159316 -0.000560077 0.000259047 10 1 0.000311224 -0.000225910 -0.000510971 11 6 -0.001952720 0.001969905 0.000672700 12 1 0.000772335 0.001035579 -0.000566968 13 1 0.000131582 -0.000515681 -0.000528040 14 1 0.000209554 0.000024617 0.000818104 15 6 0.000156528 0.001010705 0.000144944 16 1 -0.000190169 -0.000853181 0.000509303 17 1 0.000549928 0.000529626 -0.000389502 18 1 -0.000821117 0.000428383 0.000114579 19 8 0.002502895 0.008050045 0.003773996 20 8 -0.001644949 -0.005524572 -0.004226406 21 8 0.001874908 0.003040172 0.002492639 22 8 0.002096412 -0.005446426 -0.001614795 23 1 -0.002701281 0.003910713 -0.001046724 ------------------------------------------------------------------- Cartesian Forces: Max 0.008050045 RMS 0.001931699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006937441 RMS 0.001375834 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.20D-04 DEPred=-7.97D-04 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 5.5661D-01 2.4836D+00 Trust test= 6.52D-01 RLast= 8.28D-01 DXMaxT set to 5.57D-01 ITU= 1 0 -1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00286 0.00310 0.00380 0.00466 Eigenvalues --- 0.00493 0.00523 0.00700 0.03718 0.03966 Eigenvalues --- 0.04328 0.04926 0.05009 0.05487 0.05530 Eigenvalues --- 0.05621 0.05672 0.05817 0.05900 0.07118 Eigenvalues --- 0.07586 0.08079 0.08124 0.11976 0.15502 Eigenvalues --- 0.15767 0.15983 0.15998 0.16001 0.16004 Eigenvalues --- 0.16011 0.16036 0.16137 0.16265 0.16389 Eigenvalues --- 0.16945 0.18175 0.22136 0.24092 0.26300 Eigenvalues --- 0.27606 0.28965 0.29111 0.30146 0.30756 Eigenvalues --- 0.33319 0.34009 0.34053 0.34115 0.34147 Eigenvalues --- 0.34187 0.34246 0.34281 0.34298 0.34302 Eigenvalues --- 0.34515 0.35160 0.35777 0.39098 0.39957 Eigenvalues --- 0.47282 0.55648 1.31352 RFO step: Lambda=-5.76452835D-04 EMin= 5.76224126D-04 Quartic linear search produced a step of -0.12969. Iteration 1 RMS(Cart)= 0.06813231 RMS(Int)= 0.00265217 Iteration 2 RMS(Cart)= 0.00340841 RMS(Int)= 0.00002748 Iteration 3 RMS(Cart)= 0.00001588 RMS(Int)= 0.00002650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 -0.00059 -0.00031 0.00148 0.00117 2.06003 R2 2.06316 -0.00145 -0.00016 -0.00008 -0.00023 2.06292 R3 2.05997 -0.00076 -0.00012 0.00073 0.00062 2.06058 R4 2.86831 0.00229 0.00050 0.00041 0.00091 2.86922 R5 2.92714 -0.00048 -0.00007 0.00259 0.00251 2.92965 R6 2.85964 0.00035 0.00019 0.00068 0.00087 2.86052 R7 2.78127 0.00215 0.00151 -0.00192 -0.00042 2.78085 R8 2.06150 0.00024 0.00038 0.00118 0.00156 2.06306 R9 2.87125 0.00095 0.00022 0.00095 0.00117 2.87242 R10 2.70980 -0.00183 -0.00030 -0.00302 -0.00332 2.70648 R11 2.06038 -0.00056 0.00010 0.00003 0.00013 2.06051 R12 2.06433 -0.00050 -0.00010 0.00070 0.00060 2.06493 R13 2.87531 0.00130 0.00048 -0.00012 0.00037 2.87568 R14 2.06178 -0.00139 -0.00026 0.00031 0.00005 2.06183 R15 2.06070 -0.00069 -0.00009 0.00083 0.00074 2.06144 R16 2.06408 -0.00082 -0.00012 0.00059 0.00047 2.06455 R17 2.05357 -0.00066 -0.00014 0.00041 0.00027 2.05384 R18 2.06055 -0.00085 -0.00009 0.00036 0.00027 2.06083 R19 2.06120 -0.00091 -0.00016 0.00070 0.00054 2.06175 R20 2.46910 -0.00694 -0.00151 0.00548 0.00397 2.47307 R21 2.67855 0.00296 0.00112 -0.00155 -0.00043 2.67811 R22 1.82870 -0.00483 -0.00066 0.00175 0.00109 1.82979 A1 1.91303 -0.00094 -0.00126 0.00445 0.00317 1.91621 A2 1.89154 -0.00097 0.00073 -0.00709 -0.00637 1.88517 A3 1.90767 0.00142 0.00091 -0.00065 0.00026 1.90793 A4 1.89115 0.00021 0.00012 0.00132 0.00144 1.89259 A5 1.93730 0.00062 -0.00021 0.00384 0.00362 1.94093 A6 1.92253 -0.00040 -0.00028 -0.00209 -0.00238 1.92015 A7 1.92296 0.00231 0.00073 0.00748 0.00821 1.93117 A8 1.94979 -0.00068 0.00057 -0.00503 -0.00445 1.94533 A9 1.78758 -0.00020 0.00027 -0.00195 -0.00168 1.78590 A10 1.98584 -0.00121 0.00016 -0.00362 -0.00345 1.98239 A11 1.86254 -0.00085 -0.00164 0.00075 -0.00089 1.86164 A12 1.94313 0.00077 -0.00019 0.00294 0.00274 1.94587 A13 1.87285 0.00113 -0.00054 0.00742 0.00682 1.87966 A14 2.03321 -0.00366 -0.00141 -0.00664 -0.00803 2.02518 A15 1.89708 0.00142 -0.00559 0.02517 0.01945 1.91653 A16 1.90943 0.00108 0.00094 -0.00171 -0.00071 1.90872 A17 1.87737 -0.00079 0.00033 0.00085 0.00111 1.87848 A18 1.86867 0.00095 0.00619 -0.02433 -0.01804 1.85063 A19 1.90570 -0.00161 -0.00037 -0.00263 -0.00300 1.90270 A20 1.90648 -0.00164 -0.00125 0.00213 0.00088 1.90736 A21 1.93035 0.00471 0.00338 -0.00150 0.00187 1.93222 A22 1.86699 0.00069 -0.00011 -0.00106 -0.00115 1.86584 A23 1.93335 -0.00147 -0.00123 0.00122 -0.00001 1.93335 A24 1.91972 -0.00086 -0.00058 0.00186 0.00128 1.92100 A25 1.93225 0.00039 0.00102 -0.00112 -0.00010 1.93215 A26 1.93437 0.00021 -0.00072 0.00083 0.00011 1.93448 A27 1.93943 -0.00036 0.00003 -0.00061 -0.00058 1.93885 A28 1.88649 -0.00013 0.00014 -0.00016 -0.00002 1.88647 A29 1.88548 -0.00003 -0.00053 0.00192 0.00139 1.88687 A30 1.88388 -0.00010 0.00003 -0.00081 -0.00078 1.88310 A31 1.94273 0.00086 0.00100 -0.00182 -0.00081 1.94192 A32 1.89476 -0.00008 -0.00007 0.00008 0.00000 1.89477 A33 1.92494 0.00018 -0.00004 0.00006 0.00002 1.92496 A34 1.90509 -0.00052 -0.00048 0.00055 0.00007 1.90516 A35 1.89603 -0.00035 -0.00024 0.00043 0.00019 1.89622 A36 1.89977 -0.00012 -0.00020 0.00076 0.00056 1.90033 A37 1.99739 0.00412 0.00159 0.00038 0.00197 1.99936 A38 1.92645 -0.00285 -0.00169 -0.00106 -0.00275 1.92370 A39 1.78130 0.00114 -0.00117 0.00893 0.00776 1.78905 D1 -1.17642 -0.00037 0.00156 -0.04218 -0.04062 -1.21705 D2 1.04886 -0.00069 0.00279 -0.04497 -0.04219 1.00667 D3 3.13022 -0.00022 0.00300 -0.04504 -0.04204 3.08818 D4 0.93574 -0.00021 0.00044 -0.03460 -0.03415 0.90159 D5 -3.12216 -0.00053 0.00168 -0.03740 -0.03572 3.12530 D6 -1.04080 -0.00006 0.00188 -0.03746 -0.03557 -1.07637 D7 3.03033 0.00019 0.00027 -0.03185 -0.03157 2.99876 D8 -1.02757 -0.00013 0.00151 -0.03464 -0.03314 -1.06071 D9 1.05379 0.00034 0.00172 -0.03471 -0.03299 1.02080 D10 -1.01286 -0.00065 0.00290 -0.07975 -0.07689 -1.08976 D11 3.12422 -0.00043 0.00306 -0.07880 -0.07578 3.04844 D12 1.01258 -0.00026 0.00026 -0.06194 -0.06161 0.95097 D13 3.06516 -0.00068 0.00140 -0.07628 -0.07492 2.99024 D14 0.91905 -0.00046 0.00156 -0.07533 -0.07380 0.84525 D15 -1.19258 -0.00028 -0.00124 -0.05847 -0.05964 -1.25222 D16 0.91510 -0.00026 0.00272 -0.07821 -0.07553 0.83957 D17 -1.23100 -0.00005 0.00287 -0.07726 -0.07441 -1.30542 D18 2.94055 0.00013 0.00008 -0.06040 -0.06025 2.88030 D19 2.98554 -0.00037 0.00306 -0.01396 -0.01091 2.97464 D20 -1.20036 -0.00053 0.00304 -0.01435 -0.01132 -1.21167 D21 0.87967 -0.00062 0.00273 -0.01335 -0.01062 0.86905 D22 -1.10664 0.00123 0.00466 -0.01088 -0.00621 -1.11286 D23 0.99064 0.00107 0.00464 -0.01127 -0.00662 0.98402 D24 3.07067 0.00098 0.00433 -0.01026 -0.00593 3.06474 D25 0.99877 -0.00017 0.00250 -0.01031 -0.00781 0.99096 D26 3.09606 -0.00034 0.00247 -0.01070 -0.00822 3.08784 D27 -1.10710 -0.00043 0.00216 -0.00969 -0.00753 -1.11463 D28 -2.73337 0.00059 0.00440 -0.03682 -0.03242 -2.76579 D29 1.52907 -0.00156 0.00411 -0.04459 -0.04048 1.48859 D30 -0.64735 0.00004 0.00514 -0.04245 -0.03731 -0.68466 D31 0.86066 -0.00071 0.00359 -0.03680 -0.03324 0.82742 D32 -1.17549 0.00029 0.00462 -0.03525 -0.03067 -1.20616 D33 2.99241 -0.00056 0.00401 -0.03800 -0.03403 2.95839 D34 -1.26633 -0.00044 0.00458 -0.04049 -0.03593 -1.30226 D35 2.98071 0.00056 0.00560 -0.03894 -0.03335 2.94735 D36 0.86542 -0.00029 0.00499 -0.04169 -0.03672 0.82871 D37 2.98730 -0.00058 0.00011 -0.02737 -0.02720 2.96011 D38 0.95115 0.00042 0.00113 -0.02582 -0.02462 0.92653 D39 -1.16413 -0.00043 0.00053 -0.02856 -0.02798 -1.19211 D40 -1.83276 -0.00158 -0.05943 0.20272 0.14326 -1.68949 D41 0.18977 0.00007 -0.06269 0.22488 0.16220 0.35197 D42 2.24045 0.00141 -0.05802 0.21075 0.15274 2.39319 D43 1.00126 0.00003 0.00447 -0.01313 -0.00866 0.99260 D44 3.09448 0.00026 0.00484 -0.01352 -0.00868 3.08580 D45 -1.09402 0.00004 0.00443 -0.01439 -0.00997 -1.10399 D46 3.11671 0.00019 0.00544 -0.01664 -0.01120 3.10552 D47 -1.07325 0.00041 0.00582 -0.01703 -0.01121 -1.08446 D48 1.02143 0.00019 0.00540 -0.01791 -0.01250 1.00893 D49 -1.10616 -0.00040 0.00421 -0.01604 -0.01182 -1.11799 D50 0.98706 -0.00017 0.00459 -0.01643 -0.01184 0.97522 D51 3.08174 -0.00039 0.00417 -0.01730 -0.01313 3.06861 D52 1.86039 0.00005 0.00264 0.01110 0.01374 1.87413 Item Value Threshold Converged? Maximum Force 0.006937 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.215505 0.001800 NO RMS Displacement 0.067382 0.001200 NO Predicted change in Energy=-2.221204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121356 -1.828812 -0.496401 2 1 0 0.595171 -2.520222 0.161967 3 1 0 0.752181 -1.937813 -1.517935 4 1 0 2.180004 -2.089728 -0.482615 5 6 0 0.929189 -0.409874 0.008571 6 6 0 -0.537446 0.049152 -0.195672 7 1 0 -0.739526 0.046944 -1.268526 8 6 0 -0.897817 1.408067 0.382202 9 1 0 -0.133741 2.130625 0.094077 10 1 0 -0.885736 1.350912 1.473355 11 6 0 -2.270419 1.851944 -0.102190 12 1 0 -3.028533 1.110566 0.154848 13 1 0 -2.555375 2.800358 0.355307 14 1 0 -2.280274 1.985892 -1.186414 15 6 0 1.418528 -0.257934 1.432934 16 1 0 1.436204 0.786122 1.734375 17 1 0 0.746544 -0.809258 2.091541 18 1 0 2.425036 -0.666947 1.532895 19 8 0 1.750462 0.371415 -0.929832 20 8 0 2.120976 1.544000 -0.482134 21 8 0 -1.429506 -0.889844 0.415666 22 8 0 -1.913768 -1.806177 -0.550909 23 1 0 -1.442055 -2.620419 -0.322728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090123 0.000000 3 H 1.091652 1.784916 0.000000 4 H 1.090414 1.764230 1.770210 0.000000 5 C 1.518325 2.142118 2.167061 2.151212 0.000000 6 C 2.523650 2.830621 2.712850 3.470113 1.550303 7 H 2.752729 3.227703 2.495326 3.702253 2.150411 8 C 3.914892 4.208203 4.186637 4.738719 2.604315 9 H 4.195363 4.708110 4.464934 4.847409 2.755225 10 H 4.244879 4.347241 4.737753 5.006255 2.922313 11 C 5.020707 5.234236 5.050020 5.957161 3.919895 12 H 5.126952 5.129708 5.136596 6.146308 4.242251 13 H 5.972686 6.186429 6.074474 6.858490 4.750579 14 H 5.157438 5.512838 4.970025 6.082770 4.179513 15 C 2.505653 2.722356 3.460295 2.757652 1.513720 16 H 3.451575 3.756557 4.297119 3.706589 2.160062 17 H 2.806673 2.583325 3.781797 3.212583 2.128762 18 H 2.677228 2.943209 3.704202 2.479239 2.151095 19 O 2.329085 3.299741 2.583596 2.538057 1.471565 20 O 3.517855 4.388719 3.881947 3.634208 2.340678 21 O 2.867127 2.611860 3.097872 3.908349 2.441216 22 O 3.035698 2.704224 2.838970 4.104148 3.216378 23 H 2.688471 2.096487 2.590201 3.664220 3.258691 6 7 8 9 10 6 C 0.000000 7 H 1.091723 0.000000 8 C 1.520017 2.145371 0.000000 9 H 2.139967 2.562302 1.090375 0.000000 10 H 2.145119 3.039675 1.092716 1.753812 0.000000 11 C 2.502397 2.638560 1.521742 2.163695 2.156553 12 H 2.730380 2.897730 2.163364 3.069858 2.527411 13 H 3.456118 3.676335 2.164878 2.526083 2.477624 14 H 2.787468 2.477936 2.169245 2.503639 3.069577 15 C 2.563687 3.471028 3.040568 3.147585 2.810632 16 H 2.857184 3.781217 2.768184 2.638748 2.403856 17 H 2.759862 3.772471 3.246890 3.661649 2.777198 18 H 3.503861 4.286263 4.083030 4.055114 3.877695 19 O 2.424329 2.533779 3.132006 2.773703 3.699225 20 O 3.063306 3.322960 3.143035 2.399979 3.591871 21 O 1.432207 2.046985 2.358857 3.302371 2.536805 22 O 2.337242 2.308220 3.497744 4.368399 3.888664 23 H 2.821537 2.915974 4.125750 4.945485 4.393959 11 12 13 14 15 11 C 0.000000 12 H 1.091076 0.000000 13 H 1.090869 1.766199 0.000000 14 H 1.092511 1.767787 1.765203 0.000000 15 C 4.518464 4.825209 5.128971 5.057358 0.000000 16 H 4.271768 4.747004 4.678855 4.876747 1.086846 17 H 4.582196 4.657007 5.191003 5.264929 1.090542 18 H 5.573654 5.899151 6.181701 6.047490 1.091029 19 O 4.363994 4.955973 5.107992 4.349621 2.467575 20 O 4.418545 5.206828 4.914062 4.479093 2.721744 21 O 2.914226 2.574209 3.858603 3.400048 3.089569 22 O 3.702755 3.201278 4.738466 3.862380 4.175749 23 H 4.553773 4.082308 5.575306 4.760952 4.104463 16 17 18 19 20 16 H 0.000000 17 H 1.774383 0.000000 18 H 1.769123 1.774731 0.000000 19 O 2.714542 3.395664 2.756496 0.000000 20 O 2.440533 3.748425 3.006840 1.308690 0.000000 21 O 3.572135 2.747771 4.019375 3.676049 4.397222 22 O 4.812988 3.879903 4.946241 4.279261 5.244767 23 H 4.911270 3.728131 4.713150 4.417217 5.482972 21 22 23 21 O 0.000000 22 O 1.417195 0.000000 23 H 1.881561 0.968282 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 6 0 1.188694 -1.787658 -0.350060 2 1 0 0.679277 -2.461989 0.338518 3 1 0 0.834550 -1.961910 -1.367863 4 1 0 2.255410 -2.010723 -0.313150 5 6 0 0.942798 -0.352067 0.078803 6 6 0 -0.536332 0.044783 -0.162285 7 1 0 -0.726571 -0.019746 -1.235366 8 6 0 -0.949067 1.418405 0.340969 9 1 0 -0.206989 2.151151 0.022660 10 1 0 -0.946880 1.418054 1.433683 11 6 0 -2.330669 1.788941 -0.178239 12 1 0 -3.065811 1.036014 0.110058 13 1 0 -2.652739 2.749257 0.226801 14 1 0 -2.333325 1.866372 -1.267999 15 6 0 1.411196 -0.110026 1.497734 16 1 0 1.389998 0.948173 1.744713 17 1 0 0.751296 -0.649575 2.177955 18 1 0 2.429920 -0.478261 1.627916 19 8 0 1.747088 0.407739 -0.891412 20 8 0 2.072533 1.613973 -0.501853 21 8 0 -1.402438 -0.891744 0.488864 22 8 0 -1.844668 -1.872917 -0.433185 23 1 0 -1.347972 -2.657493 -0.158773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5528440 1.1229095 0.7996141 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 614.1932938892 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 = 614.1768916270 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.006984 0.003162 -0.015275 Ang= 1.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.178538693 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0059 = 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 6 0.001569298 -0.001312663 -0.001900585 2 1 0.001278316 -0.000289553 -0.000872457 3 1 -0.000005329 -0.000556691 0.001938781 4 1 -0.000823043 0.000290148 0.000587252 5 6 -0.003266080 -0.002095184 0.000585504 6 6 0.000095134 -0.001809655 0.000037943 7 1 0.000155625 -0.000223509 -0.000037103 8 6 -0.000275125 -0.000584282 -0.000194861 9 1 -0.000173058 -0.000579049 0.000173024 10 1 0.000264017 -0.000439415 -0.000747710 11 6 -0.001970340 0.002154847 0.000796119 12 1 0.000833005 0.001124807 -0.000508246 13 1 0.000207591 -0.000671873 -0.000655448 14 1 0.000170241 -0.000113809 0.001020912 15 6 0.000969984 0.001324169 -0.000324056 16 1 -0.000162307 -0.000885633 0.000575087 17 1 0.000596453 0.000566693 -0.000386660 18 1 -0.001004537 0.000400132 0.000172428 19 8 0.003019675 0.009729260 0.004015285 20 8 -0.002209857 -0.007608652 -0.004025054 21 8 0.002680311 0.002582949 0.002499589 22 8 0.001002441 -0.005894071 -0.001507348 23 1 -0.002952415 0.004891035 -0.001242397 ------------------------------------------------------------------- Cartesian Forces: Max 0.009729260 RMS 0.002240650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008820129 RMS 0.001529763 Search for a local minimum. Step number 11 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 10 11 DE= -2.14D-04 DEPred=-2.22D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 9.3611D-01 1.1363D+00 Trust test= 9.65D-01 RLast= 3.79D-01 DXMaxT set to 9.36D-01 ITU= 1 1 0 -1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00277 0.00298 0.00381 0.00455 Eigenvalues --- 0.00500 0.00661 0.00707 0.03692 0.03930 Eigenvalues --- 0.04480 0.04756 0.04958 0.05463 0.05527 Eigenvalues --- 0.05607 0.05667 0.05687 0.05900 0.07109 Eigenvalues --- 0.07598 0.08050 0.08143 0.11943 0.13909 Eigenvalues --- 0.15685 0.15837 0.15990 0.15999 0.16004 Eigenvalues --- 0.16024 0.16036 0.16051 0.16162 0.16385 Eigenvalues --- 0.16619 0.18117 0.18813 0.22416 0.25494 Eigenvalues --- 0.27044 0.28026 0.29109 0.29857 0.30355 Eigenvalues --- 0.32084 0.33780 0.34021 0.34059 0.34135 Eigenvalues --- 0.34180 0.34194 0.34248 0.34288 0.34303 Eigenvalues --- 0.34358 0.34610 0.35492 0.37329 0.39476 Eigenvalues --- 0.45972 0.55656 1.10560 RFO step: Lambda=-2.46555123D-03 EMin= 1.39929856D-03 Quartic linear search produced a step of -0.15674. Iteration 1 RMS(Cart)= 0.14545267 RMS(Int)= 0.00643445 Iteration 2 RMS(Cart)= 0.00938600 RMS(Int)= 0.00010122 Iteration 3 RMS(Cart)= 0.00003861 RMS(Int)= 0.00009869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 -0.00096 -0.00018 -0.00171 -0.00189 2.05814 R2 2.06292 -0.00176 0.00004 -0.00622 -0.00619 2.05674 R3 2.06058 -0.00086 -0.00010 -0.00149 -0.00159 2.05900 R4 2.86922 0.00208 -0.00014 0.00550 0.00536 2.87457 R5 2.92965 0.00014 -0.00039 0.00634 0.00594 2.93559 R6 2.86052 0.00031 -0.00014 0.00194 0.00181 2.86232 R7 2.78085 0.00158 0.00007 0.01540 0.01546 2.79632 R8 2.06306 0.00001 -0.00024 0.00834 0.00809 2.07115 R9 2.87242 0.00098 -0.00018 0.00480 0.00462 2.87703 R10 2.70648 -0.00160 0.00052 -0.01882 -0.01830 2.68818 R11 2.06051 -0.00055 -0.00002 -0.00138 -0.00140 2.05911 R12 2.06493 -0.00072 -0.00009 -0.00142 -0.00151 2.06342 R13 2.87568 0.00121 -0.00006 0.00482 0.00476 2.88044 R14 2.06183 -0.00146 -0.00001 -0.00595 -0.00596 2.05587 R15 2.06144 -0.00091 -0.00012 -0.00100 -0.00111 2.06033 R16 2.06455 -0.00103 -0.00007 -0.00236 -0.00243 2.06212 R17 2.05384 -0.00069 -0.00004 -0.00291 -0.00295 2.05089 R18 2.06083 -0.00089 -0.00004 -0.00227 -0.00231 2.05851 R19 2.06175 -0.00106 -0.00008 -0.00242 -0.00251 2.05924 R20 2.47307 -0.00882 -0.00062 -0.01036 -0.01098 2.46209 R21 2.67811 0.00319 0.00007 0.01148 0.01154 2.68965 R22 1.82979 -0.00584 -0.00017 -0.01048 -0.01065 1.81914 A1 1.91621 -0.00096 -0.00050 -0.00302 -0.00367 1.91254 A2 1.88517 -0.00072 0.00100 -0.01701 -0.01599 1.86918 A3 1.90793 0.00140 -0.00004 0.01260 0.01249 1.92041 A4 1.89259 0.00026 -0.00023 0.00922 0.00904 1.90162 A5 1.94093 0.00077 -0.00057 0.01219 0.01157 1.95250 A6 1.92015 -0.00082 0.00037 -0.01497 -0.01456 1.90559 A7 1.93117 0.00300 -0.00129 0.04598 0.04479 1.97596 A8 1.94533 -0.00093 0.00070 -0.01187 -0.01125 1.93408 A9 1.78590 -0.00033 0.00026 -0.00810 -0.00765 1.77825 A10 1.98239 -0.00114 0.00054 -0.01143 -0.01103 1.97136 A11 1.86164 -0.00093 0.00014 -0.01835 -0.01820 1.84345 A12 1.94587 0.00045 -0.00043 0.00442 0.00375 1.94962 A13 1.87966 0.00088 -0.00107 0.02109 0.01995 1.89961 A14 2.02518 -0.00413 0.00126 -0.04929 -0.04801 1.97717 A15 1.91653 0.00255 -0.00305 0.01475 0.01132 1.92784 A16 1.90872 0.00132 0.00011 0.00979 0.01006 1.91879 A17 1.87848 -0.00080 -0.00017 0.00699 0.00659 1.88507 A18 1.85063 0.00035 0.00283 -0.00023 0.00248 1.85311 A19 1.90270 -0.00167 0.00047 -0.01786 -0.01734 1.88535 A20 1.90736 -0.00186 -0.00014 -0.01367 -0.01422 1.89314 A21 1.93222 0.00497 -0.00029 0.05207 0.05175 1.98397 A22 1.86584 0.00080 0.00018 -0.00530 -0.00540 1.86044 A23 1.93335 -0.00151 0.00000 -0.01612 -0.01596 1.91739 A24 1.92100 -0.00091 -0.00020 -0.00152 -0.00184 1.91916 A25 1.93215 0.00045 0.00001 0.01223 0.01225 1.94440 A26 1.93448 0.00021 -0.00002 -0.00792 -0.00795 1.92653 A27 1.93885 -0.00039 0.00009 -0.00388 -0.00381 1.93503 A28 1.88647 -0.00015 0.00000 0.00222 0.00224 1.88871 A29 1.88687 -0.00006 -0.00022 -0.00010 -0.00032 1.88655 A30 1.88310 -0.00008 0.00012 -0.00257 -0.00251 1.88060 A31 1.94192 0.00095 0.00013 0.00863 0.00875 1.95067 A32 1.89477 -0.00004 0.00000 -0.00093 -0.00093 1.89384 A33 1.92496 0.00024 0.00000 -0.00056 -0.00057 1.92440 A34 1.90516 -0.00058 -0.00001 -0.00594 -0.00595 1.89921 A35 1.89622 -0.00038 -0.00003 -0.00104 -0.00109 1.89514 A36 1.90033 -0.00021 -0.00009 -0.00038 -0.00047 1.89986 A37 1.99936 0.00261 -0.00031 0.02556 0.02525 2.02461 A38 1.92370 -0.00107 0.00043 -0.03004 -0.02961 1.89410 A39 1.78905 -0.00008 -0.00122 0.01159 0.01037 1.79942 D1 -1.21705 -0.00049 0.00637 -0.09962 -0.09331 -1.31036 D2 1.00667 -0.00037 0.00661 -0.08795 -0.08135 0.92532 D3 3.08818 -0.00046 0.00659 -0.09299 -0.08645 3.00172 D4 0.90159 -0.00025 0.00535 -0.08709 -0.08171 0.81988 D5 3.12530 -0.00013 0.00560 -0.07542 -0.06975 3.05556 D6 -1.07637 -0.00023 0.00558 -0.08047 -0.07485 -1.15122 D7 2.99876 0.00003 0.00495 -0.07755 -0.07263 2.92613 D8 -1.06071 0.00015 0.00519 -0.06588 -0.06067 -1.12138 D9 1.02080 0.00005 0.00517 -0.07093 -0.06577 0.95502 D10 -1.08976 -0.00065 0.01205 -0.13975 -0.12771 -1.21747 D11 3.04844 -0.00019 0.01188 -0.13491 -0.12287 2.92557 D12 0.95097 0.00028 0.00966 -0.11149 -0.10166 0.84931 D13 2.99024 -0.00095 0.01174 -0.15237 -0.14071 2.84953 D14 0.84525 -0.00050 0.01157 -0.14753 -0.13587 0.70938 D15 -1.25222 -0.00003 0.00935 -0.12411 -0.11466 -1.36688 D16 0.83957 -0.00013 0.01184 -0.13743 -0.12586 0.71371 D17 -1.30542 0.00033 0.01166 -0.13260 -0.12102 -1.42643 D18 2.88030 0.00080 0.00944 -0.10918 -0.09981 2.78049 D19 2.97464 -0.00082 0.00171 -0.01314 -0.01136 2.96328 D20 -1.21167 -0.00098 0.00177 -0.01578 -0.01394 -1.22562 D21 0.86905 -0.00112 0.00167 -0.01714 -0.01542 0.85363 D22 -1.11286 0.00157 0.00097 0.03017 0.03112 -1.08174 D23 0.98402 0.00140 0.00104 0.02753 0.02853 1.01255 D24 3.06474 0.00127 0.00093 0.02616 0.02706 3.09180 D25 0.99096 -0.00012 0.00122 0.00133 0.00253 0.99349 D26 3.08784 -0.00029 0.00129 -0.00131 -0.00006 3.08778 D27 -1.11463 -0.00042 0.00118 -0.00268 -0.00153 -1.11616 D28 -2.76579 0.00110 0.00508 -0.00655 -0.00141 -2.76720 D29 1.48859 -0.00174 0.00635 -0.04705 -0.04076 1.44783 D30 -0.68466 0.00003 0.00585 -0.02304 -0.01720 -0.70186 D31 0.82742 -0.00114 0.00521 -0.06691 -0.06166 0.76575 D32 -1.20616 -0.00011 0.00481 -0.04285 -0.03820 -1.24436 D33 2.95839 -0.00093 0.00533 -0.06533 -0.06007 2.89832 D34 -1.30226 -0.00038 0.00563 -0.06717 -0.06146 -1.36372 D35 2.94735 0.00065 0.00523 -0.04311 -0.03800 2.90935 D36 0.82871 -0.00017 0.00576 -0.06559 -0.05987 0.76884 D37 2.96011 -0.00027 0.00426 -0.07999 -0.07553 2.88457 D38 0.92653 0.00075 0.00386 -0.05593 -0.05207 0.87446 D39 -1.19211 -0.00007 0.00439 -0.07841 -0.07394 -1.26605 D40 -1.68949 -0.00289 -0.02246 -0.13369 -0.15624 -1.84573 D41 0.35197 -0.00091 -0.02542 -0.09663 -0.12207 0.22990 D42 2.39319 0.00040 -0.02394 -0.08205 -0.10589 2.28731 D43 0.99260 -0.00003 0.00136 0.01293 0.01441 1.00701 D44 3.08580 0.00022 0.00136 0.01856 0.02002 3.10582 D45 -1.10399 0.00000 0.00156 0.00749 0.00918 -1.09481 D46 3.10552 0.00018 0.00175 0.01451 0.01624 3.12175 D47 -1.08446 0.00042 0.00176 0.02013 0.02184 -1.06262 D48 1.00893 0.00021 0.00196 0.00907 0.01101 1.01994 D49 -1.11799 -0.00033 0.00185 -0.00291 -0.00113 -1.11912 D50 0.97522 -0.00009 0.00186 0.00272 0.00447 0.97969 D51 3.06861 -0.00030 0.00206 -0.00835 -0.00636 3.06225 D52 1.87413 0.00030 -0.00215 0.09722 0.09507 1.96920 Item Value Threshold Converged? Maximum Force 0.008820 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.532652 0.001800 NO RMS Displacement 0.146481 0.001200 NO Predicted change in Energy=-1.622165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199403 -1.878664 -0.391988 2 1 0 0.794554 -2.554593 0.359945 3 1 0 0.779080 -2.122562 -1.365852 4 1 0 2.276582 -2.039963 -0.420967 5 6 0 0.920471 -0.435661 0.000268 6 6 0 -0.558509 -0.015644 -0.221993 7 1 0 -0.752858 0.038951 -1.299247 8 6 0 -0.913243 1.309972 0.437395 9 1 0 -0.103558 2.011963 0.240111 10 1 0 -0.941018 1.161870 1.518862 11 6 0 -2.235826 1.897166 -0.041509 12 1 0 -3.060240 1.207230 0.125535 13 1 0 -2.454192 2.824047 0.489450 14 1 0 -2.196178 2.125962 -1.107743 15 6 0 1.408894 -0.156123 1.406520 16 1 0 1.381816 0.903686 1.638709 17 1 0 0.765437 -0.686003 2.107809 18 1 0 2.431458 -0.512362 1.528608 19 8 0 1.702885 0.311338 -1.009424 20 8 0 2.019603 1.535503 -0.695410 21 8 0 -1.439388 -0.983680 0.335265 22 8 0 -2.018920 -1.732514 -0.727366 23 1 0 -1.644801 -2.610952 -0.604595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089122 0.000000 3 H 1.088379 1.779119 0.000000 4 H 1.089575 1.752448 1.772610 0.000000 5 C 1.521159 2.152928 2.175295 2.142490 0.000000 6 C 2.567099 2.935251 2.745298 3.489298 1.553447 7 H 2.883000 3.445849 2.650171 3.777667 2.171181 8 C 3.913891 4.225805 4.230595 4.704660 2.569206 9 H 4.151413 4.655577 4.522439 4.745544 2.664023 10 H 4.180621 4.262323 4.697638 4.936357 2.885026 11 C 5.116690 5.400234 5.196321 6.000566 3.925052 12 H 5.285370 5.391262 5.296426 6.270933 4.308230 13 H 6.020064 6.284973 6.193959 6.845997 4.717345 14 H 5.298990 5.745101 5.193143 6.150786 4.183671 15 C 2.499133 2.688010 3.456819 2.764316 1.514676 16 H 3.449416 3.733605 4.306837 3.702423 2.165912 17 H 2.803525 2.558809 3.759016 3.242140 2.128012 18 H 2.659592 2.866345 3.701485 2.481611 2.150532 19 O 2.330413 3.303603 2.627608 2.490788 1.479748 20 O 3.524390 4.398114 3.920437 3.595179 2.361683 21 O 2.879776 2.731094 3.018683 3.936503 2.445707 22 O 3.239049 3.126291 2.896308 4.317377 3.294131 23 H 2.944647 2.623732 2.587129 3.966988 3.417364 6 7 8 9 10 6 C 0.000000 7 H 1.096005 0.000000 8 C 1.522460 2.158041 0.000000 9 H 2.128781 2.585341 1.089634 0.000000 10 H 2.136218 3.039423 1.091914 1.749058 0.000000 11 C 2.550452 2.689621 1.524261 2.153846 2.156837 12 H 2.806217 2.952777 2.171960 3.066381 2.536636 13 H 3.487636 3.721657 2.160939 2.499426 2.472290 14 H 2.837778 2.544693 2.167767 2.491739 3.066587 15 C 2.557825 3.468776 2.912208 2.889398 2.696630 16 H 2.841169 3.733120 2.622121 2.321787 2.340210 17 H 2.762280 3.799843 3.097121 3.394476 2.583308 18 H 3.500177 4.294250 3.962155 3.802466 3.765201 19 O 2.416789 2.487743 3.151932 2.777894 3.755776 20 O 3.045791 3.207932 3.152094 2.368549 3.715896 21 O 1.422525 2.046638 2.355440 3.281368 2.500532 22 O 2.309944 2.251233 3.440336 4.315754 3.819014 23 H 2.839373 2.880988 4.122446 4.945736 4.386179 11 12 13 14 15 11 C 0.000000 12 H 1.087922 0.000000 13 H 1.090280 1.764604 0.000000 14 H 1.091226 1.763986 1.762078 0.000000 15 C 4.426824 4.844876 4.964460 4.952371 0.000000 16 H 4.110653 4.702521 4.441119 4.673221 1.085283 17 H 4.505542 4.706330 5.030461 5.197892 1.089319 18 H 5.482210 5.923205 6.006750 5.943577 1.089701 19 O 4.354899 4.977762 5.083465 4.301769 2.478253 20 O 4.320539 5.156212 4.804069 4.276853 2.766347 21 O 3.012565 2.733357 3.943652 3.510681 3.153593 22 O 3.700274 3.233247 4.736281 3.881230 4.334558 23 H 4.581430 4.137037 5.602791 4.795366 4.404070 16 17 18 19 20 16 H 0.000000 17 H 1.768358 0.000000 18 H 1.766086 1.772358 0.000000 19 O 2.732502 3.404502 2.766027 0.000000 20 O 2.500815 3.790258 3.051169 1.302880 0.000000 21 O 3.635974 2.844604 4.077947 3.655015 4.401499 22 O 4.910485 4.109263 5.136541 4.255434 5.195250 23 H 5.152233 4.107531 5.056731 4.462137 5.534365 21 22 23 21 O 0.000000 22 O 1.423304 0.000000 23 H 1.890382 0.962648 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 6 0 1.312127 -1.798498 -0.165136 2 1 0 0.929044 -2.438211 0.628716 3 1 0 0.918743 -2.131513 -1.123738 4 1 0 2.396140 -1.908334 -0.169992 5 6 0 0.958129 -0.346667 0.119114 6 6 0 -0.535857 -0.016724 -0.149846 7 1 0 -0.716379 -0.048630 -1.230412 8 6 0 -0.963923 1.333467 0.408390 9 1 0 -0.186122 2.058550 0.170520 10 1 0 -1.000800 1.261604 1.497313 11 6 0 -2.305904 1.819360 -0.126743 12 1 0 -3.098542 1.103410 0.079931 13 1 0 -2.576635 2.769863 0.333647 14 1 0 -2.261286 1.973283 -1.206137 15 6 0 1.411304 0.056006 1.507182 16 1 0 1.329709 1.127049 1.662249 17 1 0 0.783643 -0.453538 2.237266 18 1 0 2.447890 -0.239960 1.666375 19 8 0 1.718750 0.364035 -0.932558 20 8 0 1.971364 1.621540 -0.703725 21 8 0 -1.377360 -0.984706 0.465346 22 8 0 -1.904089 -1.834908 -0.547326 23 1 0 -1.489974 -2.682923 -0.357405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5272608 1.1118466 0.8022643 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 612.4771690362 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 = 612.4607915027 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.43D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.011029 -0.002544 -0.006761 Ang= 1.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.177381481 A.U. after 18 cycles NFock= 18 Conv=0.49D-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 6 -0.001252068 -0.000089395 0.001198001 2 1 -0.002341051 0.000562498 -0.000739667 3 1 0.000068386 -0.000022397 -0.000682271 4 1 -0.000305139 0.000384689 -0.001114693 5 6 -0.001532206 -0.000090236 -0.000770205 6 6 0.000433851 0.005138112 0.001402953 7 1 0.001908777 -0.001181255 0.003510658 8 6 0.000215980 0.003619693 -0.001152231 9 1 -0.000320452 0.000987293 0.000121627 10 1 -0.000472448 -0.000263117 -0.000425054 11 6 0.001801288 -0.000899091 -0.000618323 12 1 -0.000579548 -0.000930071 0.000274688 13 1 -0.000069751 -0.000639524 -0.000226495 14 1 -0.000097470 -0.000167915 0.000081961 15 6 0.002961667 0.000974417 -0.001414976 16 1 0.000670951 -0.000146210 0.000264201 17 1 0.000131999 -0.000231033 0.000124799 18 1 -0.000263519 -0.000201278 0.000314431 19 8 0.002761340 0.004289233 0.000584994 20 8 -0.002124121 -0.005350176 0.000858708 21 8 -0.001010102 -0.003897074 -0.002541850 22 8 -0.002189109 -0.002524209 -0.001047163 23 1 0.001602743 0.000677046 0.001995907 ------------------------------------------------------------------- Cartesian Forces: Max 0.005350176 RMS 0.001690465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008343830 RMS 0.002233874 Search for a local minimum. Step number 12 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 10 12 11 DE= 1.16D-03 DEPred=-1.62D-03 R=-7.13D-01 Trust test=-7.13D-01 RLast= 5.46D-01 DXMaxT set to 4.68D-01 ITU= -1 1 1 0 -1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67825. Iteration 1 RMS(Cart)= 0.09862215 RMS(Int)= 0.00294011 Iteration 2 RMS(Cart)= 0.00435902 RMS(Int)= 0.00002251 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00002198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 0.00001 0.00128 0.00000 0.00128 2.05942 R2 2.05674 0.00059 0.00420 0.00000 0.00420 2.06093 R3 2.05900 -0.00033 0.00108 0.00000 0.00108 2.06007 R4 2.87457 -0.00115 -0.00363 0.00000 -0.00363 2.87094 R5 2.93559 -0.00138 -0.00403 0.00000 -0.00403 2.93156 R6 2.86232 0.00054 -0.00123 0.00000 -0.00123 2.86110 R7 2.79632 -0.00118 -0.01049 0.00000 -0.01049 2.78583 R8 2.07115 -0.00385 -0.00549 0.00000 -0.00549 2.06566 R9 2.87703 0.00054 -0.00313 0.00000 -0.00313 2.87390 R10 2.68818 0.00427 0.01241 0.00000 0.01241 2.70059 R11 2.05911 0.00038 0.00095 0.00000 0.00095 2.06006 R12 2.06342 -0.00037 0.00103 0.00000 0.00103 2.06445 R13 2.88044 -0.00178 -0.00323 0.00000 -0.00323 2.87721 R14 2.05587 0.00107 0.00404 0.00000 0.00404 2.05992 R15 2.06033 -0.00064 0.00075 0.00000 0.00075 2.06108 R16 2.06212 -0.00012 0.00165 0.00000 0.00165 2.06377 R17 2.05089 -0.00010 0.00200 0.00000 0.00200 2.05289 R18 2.05851 0.00011 0.00157 0.00000 0.00157 2.06008 R19 2.05924 -0.00015 0.00170 0.00000 0.00170 2.06094 R20 2.46209 -0.00534 0.00745 0.00000 0.00745 2.46953 R21 2.68965 0.00050 -0.00783 0.00000 -0.00783 2.68183 R22 1.81914 0.00026 0.00722 0.00000 0.00722 1.82636 A1 1.91254 -0.00006 0.00249 0.00000 0.00252 1.91506 A2 1.86918 0.00143 0.01084 0.00000 0.01084 1.88002 A3 1.92041 -0.00105 -0.00847 0.00000 -0.00845 1.91196 A4 1.90162 -0.00041 -0.00613 0.00000 -0.00614 1.89548 A5 1.95250 -0.00026 -0.00785 0.00000 -0.00784 1.94466 A6 1.90559 0.00043 0.00988 0.00000 0.00987 1.91546 A7 1.97596 -0.00686 -0.03038 0.00000 -0.03040 1.94556 A8 1.93408 0.00181 0.00763 0.00000 0.00765 1.94173 A9 1.77825 0.00207 0.00519 0.00000 0.00515 1.78340 A10 1.97136 0.00477 0.00748 0.00000 0.00751 1.97887 A11 1.84345 0.00134 0.01234 0.00000 0.01234 1.85579 A12 1.94962 -0.00367 -0.00255 0.00000 -0.00250 1.94713 A13 1.89961 -0.00299 -0.01353 0.00000 -0.01351 1.88610 A14 1.97717 0.00834 0.03256 0.00000 0.03255 2.00973 A15 1.92784 -0.00554 -0.00768 0.00000 -0.00759 1.92025 A16 1.91879 -0.00234 -0.00683 0.00000 -0.00686 1.91192 A17 1.88507 0.00154 -0.00447 0.00000 -0.00441 1.88066 A18 1.85311 0.00083 -0.00168 0.00000 -0.00166 1.85145 A19 1.88535 0.00248 0.01176 0.00000 0.01175 1.89711 A20 1.89314 0.00138 0.00965 0.00000 0.00974 1.90288 A21 1.98397 -0.00532 -0.03510 0.00000 -0.03509 1.94888 A22 1.86044 -0.00067 0.00366 0.00000 0.00372 1.86416 A23 1.91739 0.00115 0.01083 0.00000 0.01079 1.92818 A24 1.91916 0.00126 0.00125 0.00000 0.00127 1.92043 A25 1.94440 -0.00063 -0.00831 0.00000 -0.00831 1.93609 A26 1.92653 0.00028 0.00540 0.00000 0.00540 1.93193 A27 1.93503 0.00015 0.00259 0.00000 0.00259 1.93763 A28 1.88871 0.00008 -0.00152 0.00000 -0.00153 1.88719 A29 1.88655 0.00012 0.00022 0.00000 0.00022 1.88677 A30 1.88060 0.00001 0.00170 0.00000 0.00171 1.88231 A31 1.95067 0.00077 -0.00594 0.00000 -0.00593 1.94474 A32 1.89384 -0.00004 0.00063 0.00000 0.00063 1.89447 A33 1.92440 0.00009 0.00038 0.00000 0.00039 1.92478 A34 1.89921 -0.00009 0.00403 0.00000 0.00403 1.90325 A35 1.89514 -0.00044 0.00074 0.00000 0.00074 1.89588 A36 1.89986 -0.00032 0.00032 0.00000 0.00032 1.90018 A37 2.02461 -0.00567 -0.01713 0.00000 -0.01713 2.00748 A38 1.89410 0.00697 0.02008 0.00000 0.02008 1.91418 A39 1.79942 -0.00478 -0.00703 0.00000 -0.00703 1.79239 D1 -1.31036 0.00029 0.06329 0.00000 0.06330 -1.24706 D2 0.92532 0.00269 0.05518 0.00000 0.05518 0.98050 D3 3.00172 0.00039 0.05864 0.00000 0.05865 3.06037 D4 0.81988 -0.00070 0.05542 0.00000 0.05541 0.87529 D5 3.05556 0.00170 0.04731 0.00000 0.04729 3.10285 D6 -1.15122 -0.00060 0.05077 0.00000 0.05076 -1.10047 D7 2.92613 -0.00109 0.04926 0.00000 0.04927 2.97539 D8 -1.12138 0.00131 0.04115 0.00000 0.04115 -1.08024 D9 0.95502 -0.00099 0.04461 0.00000 0.04461 0.99964 D10 -1.21747 0.00201 0.08662 0.00000 0.08663 -1.13084 D11 2.92557 0.00153 0.08334 0.00000 0.08330 3.00887 D12 0.84931 -0.00120 0.06895 0.00000 0.06891 0.91822 D13 2.84953 0.00128 0.09544 0.00000 0.09546 2.94499 D14 0.70938 0.00080 0.09215 0.00000 0.09213 0.80152 D15 -1.36688 -0.00193 0.07777 0.00000 0.07774 -1.28914 D16 0.71371 0.00206 0.08536 0.00000 0.08542 0.79914 D17 -1.42643 0.00157 0.08208 0.00000 0.08210 -1.34433 D18 2.78049 -0.00116 0.06769 0.00000 0.06771 2.84820 D19 2.96328 0.00156 0.00770 0.00000 0.00769 2.97097 D20 -1.22562 0.00190 0.00946 0.00000 0.00944 -1.21617 D21 0.85363 0.00154 0.01046 0.00000 0.01045 0.86407 D22 -1.08174 -0.00235 -0.02110 0.00000 -0.02110 -1.10284 D23 1.01255 -0.00201 -0.01935 0.00000 -0.01935 0.99321 D24 3.09180 -0.00237 -0.01835 0.00000 -0.01834 3.07345 D25 0.99349 0.00008 -0.00171 0.00000 -0.00171 0.99178 D26 3.08778 0.00042 0.00004 0.00000 0.00005 3.08782 D27 -1.11616 0.00006 0.00104 0.00000 0.00105 -1.11511 D28 -2.76720 -0.00238 0.00096 0.00000 0.00094 -2.76626 D29 1.44783 0.00381 0.02765 0.00000 0.02766 1.47548 D30 -0.70186 -0.00076 0.01167 0.00000 0.01167 -0.69019 D31 0.76575 0.00117 0.04182 0.00000 0.04181 0.80757 D32 -1.24436 -0.00006 0.02591 0.00000 0.02595 -1.21841 D33 2.89832 0.00091 0.04074 0.00000 0.04076 2.93907 D34 -1.36372 0.00094 0.04169 0.00000 0.04167 -1.32205 D35 2.90935 -0.00029 0.02578 0.00000 0.02580 2.93515 D36 0.76884 0.00069 0.04061 0.00000 0.04061 0.80945 D37 2.88457 -0.00014 0.05123 0.00000 0.05119 2.93576 D38 0.87446 -0.00136 0.03532 0.00000 0.03532 0.90978 D39 -1.26605 -0.00039 0.05015 0.00000 0.05013 -1.21592 D40 -1.84573 0.00650 0.10597 0.00000 0.10599 -1.73974 D41 0.22990 0.00060 0.08279 0.00000 0.08280 0.31270 D42 2.28731 -0.00093 0.07182 0.00000 0.07179 2.35910 D43 1.00701 -0.00049 -0.00978 0.00000 -0.00980 0.99721 D44 3.10582 -0.00061 -0.01358 0.00000 -0.01360 3.09222 D45 -1.09481 -0.00032 -0.00623 0.00000 -0.00626 -1.10106 D46 3.12175 -0.00011 -0.01101 0.00000 -0.01101 3.11075 D47 -1.06262 -0.00023 -0.01481 0.00000 -0.01480 -1.07742 D48 1.01994 0.00006 -0.00747 0.00000 -0.00746 1.01248 D49 -1.11912 0.00050 0.00077 0.00000 0.00079 -1.11833 D50 0.97969 0.00038 -0.00303 0.00000 -0.00301 0.97668 D51 3.06225 0.00067 0.00431 0.00000 0.00433 3.06658 D52 1.96920 -0.00038 -0.06448 0.00000 -0.06448 1.90472 Item Value Threshold Converged? Maximum Force 0.008344 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.358593 0.001800 NO RMS Displacement 0.099311 0.001200 NO Predicted change in Energy=-2.327383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146110 -1.846242 -0.463140 2 1 0 0.658952 -2.535514 0.226242 3 1 0 0.758515 -1.998462 -1.471110 4 1 0 2.212126 -2.074329 -0.462331 5 6 0 0.926396 -0.418055 0.005997 6 6 0 -0.544473 0.028444 -0.203186 7 1 0 -0.744281 0.044538 -1.277750 8 6 0 -0.902615 1.377271 0.401169 9 1 0 -0.123301 2.094217 0.142221 10 1 0 -0.903082 1.290762 1.490196 11 6 0 -2.260011 1.867772 -0.083652 12 1 0 -3.040492 1.141654 0.144021 13 1 0 -2.523182 2.810793 0.397007 14 1 0 -2.254236 2.032510 -1.163237 15 6 0 1.416831 -0.225030 1.425326 16 1 0 1.420285 0.824780 1.704663 17 1 0 0.754506 -0.770042 2.098163 18 1 0 2.428829 -0.617253 1.532251 19 8 0 1.734461 0.353163 -0.956039 20 8 0 2.088239 1.544208 -0.551028 21 8 0 -1.432988 -0.920059 0.391109 22 8 0 -1.948217 -1.784345 -0.609674 23 1 0 -1.506917 -2.621814 -0.414836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089801 0.000000 3 H 1.090599 1.783071 0.000000 4 H 1.090144 1.760447 1.770982 0.000000 5 C 1.519237 2.145615 2.169728 2.148412 0.000000 6 C 2.537734 2.864702 2.722822 3.476730 1.551314 7 H 2.795034 3.299654 2.543547 3.727579 2.157119 8 C 3.916036 4.216512 4.202423 4.728719 2.593191 9 H 4.183907 4.696103 4.486699 4.816272 2.726157 10 H 4.225577 4.321795 4.727498 4.984046 2.910308 11 C 5.053669 5.292004 5.097481 5.973572 3.922529 12 H 5.179170 5.216724 5.186659 6.188716 4.264733 13 H 5.990954 6.223997 6.114600 6.857552 4.741091 14 H 5.205497 5.593224 5.041844 6.107846 4.181961 15 C 2.503582 2.711184 3.459449 2.759647 1.514027 16 H 3.450926 3.749257 4.300485 3.705092 2.161950 17 H 2.805678 2.574900 3.774751 3.222103 2.128520 18 H 2.671585 2.918536 3.703764 2.479594 2.150915 19 O 2.329482 3.301357 2.597675 2.522822 1.474198 20 O 3.520012 4.392168 3.894257 3.621744 2.347474 21 O 2.870418 2.648223 3.071400 3.917595 2.442747 22 O 3.098413 2.839073 2.848563 4.173038 3.241790 23 H 2.764489 2.260402 2.576134 3.759425 3.309784 6 7 8 9 10 6 C 0.000000 7 H 1.093101 0.000000 8 C 1.520803 2.149422 0.000000 9 H 2.136378 2.569654 1.090137 0.000000 10 H 2.142333 3.039707 1.092458 1.752323 0.000000 11 C 2.518032 2.654711 1.522552 2.160516 2.156663 12 H 2.754977 2.915078 2.166139 3.068776 2.530404 13 H 3.466553 3.690727 2.163617 2.517504 2.475940 14 H 2.803795 2.499022 2.168774 2.499783 3.068634 15 C 2.561838 3.471267 2.999350 3.065497 2.771972 16 H 2.852071 3.766817 2.720333 2.536799 2.379321 17 H 2.760640 3.782418 3.199499 3.577741 2.713694 18 H 3.502741 4.289837 4.044254 3.974622 3.839781 19 O 2.421935 2.518513 3.137671 2.772854 3.717498 20 O 3.057729 3.286382 3.143208 2.382018 3.630266 21 O 1.429092 2.046913 2.357778 3.295920 2.525178 22 O 2.328504 2.289235 3.480071 4.351886 3.867563 23 H 2.827537 2.904422 4.125981 4.946277 4.393406 11 12 13 14 15 11 C 0.000000 12 H 1.090061 0.000000 13 H 1.090679 1.765684 0.000000 14 H 1.092097 1.766564 1.764205 0.000000 15 C 4.491771 4.835008 5.079111 5.027313 0.000000 16 H 4.222615 4.736512 4.604904 4.815139 1.086343 17 H 4.561325 4.677099 5.143885 5.248195 1.090149 18 H 5.547226 5.910534 6.128841 6.018139 1.090601 19 O 4.360150 4.963066 5.098843 4.332763 2.471051 20 O 4.385250 5.191245 4.875265 4.412519 2.736232 21 O 2.946416 2.625982 3.886877 3.436292 3.110328 22 O 3.702954 3.212879 4.739123 3.868910 4.230395 23 H 4.564342 4.102178 5.586153 4.772979 4.204649 16 17 18 19 20 16 H 0.000000 17 H 1.772445 0.000000 18 H 1.768147 1.773968 0.000000 19 O 2.720379 3.398537 2.759608 0.000000 20 O 2.460057 3.762022 3.021252 1.306821 0.000000 21 O 3.593195 2.778789 4.038258 3.669964 4.399918 22 O 4.848762 3.958017 5.010836 4.272122 5.232177 23 H 4.993976 3.854641 4.826957 4.432823 5.504493 21 22 23 21 O 0.000000 22 O 1.419161 0.000000 23 H 1.884405 0.966469 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 6 0 1.226660 -1.795092 -0.290378 2 1 0 0.757302 -2.461341 0.433142 3 1 0 0.857581 -2.020305 -1.291611 4 1 0 2.300416 -1.981741 -0.265396 5 6 0 0.947535 -0.351549 0.092181 6 6 0 -0.536401 0.025376 -0.157696 7 1 0 -0.723353 -0.028601 -1.233338 8 6 0 -0.952532 1.392298 0.363076 9 1 0 -0.197619 2.122333 0.070583 10 1 0 -0.963225 1.369197 1.455238 11 6 0 -2.321327 1.801465 -0.163372 12 1 0 -3.076673 1.060421 0.098427 13 1 0 -2.625750 2.760023 0.258619 14 1 0 -2.308392 1.903358 -1.250629 15 6 0 1.412743 -0.057812 1.502706 16 1 0 1.373207 1.005803 1.720195 17 1 0 0.763128 -0.587821 2.199494 18 1 0 2.437390 -0.404108 1.642666 19 8 0 1.737837 0.392915 -0.905043 20 8 0 2.041476 1.618139 -0.566799 21 8 0 -1.395862 -0.920371 0.481984 22 8 0 -1.865751 -1.860397 -0.471731 23 1 0 -1.395678 -2.667622 -0.223777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5441060 1.1197080 0.8000475 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 613.5859353958 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 = 613.5694834657 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003563 -0.000710 -0.001775 Ang= 0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007460 0.001835 0.004988 Ang= -1.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.178929802 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0059 = 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 6 0.000474227 -0.000953414 -0.000916315 2 1 -0.000232943 0.000010174 -0.000789320 3 1 0.000116913 -0.000253331 0.001050502 4 1 -0.000658079 0.000312768 0.000055145 5 6 -0.002738545 -0.001467709 0.000162739 6 6 0.000143528 0.000403865 0.000344055 7 1 0.000708088 -0.000520873 0.001102526 8 6 -0.000089351 0.000712401 -0.000587783 9 1 -0.000119584 -0.000119870 0.000223366 10 1 0.000027723 -0.000389249 -0.000631433 11 6 -0.000654262 0.001126597 0.000366926 12 1 0.000406037 0.000425613 -0.000202122 13 1 0.000112382 -0.000667909 -0.000513051 14 1 0.000078731 -0.000155519 0.000721946 15 6 0.001488024 0.001282312 -0.000742149 16 1 0.000106002 -0.000581662 0.000458638 17 1 0.000410519 0.000309301 -0.000230996 18 1 -0.000771725 0.000208164 0.000223496 19 8 0.002809307 0.008072464 0.002829334 20 8 -0.002111544 -0.007029180 -0.002398841 21 8 0.001517179 0.000547949 0.000965392 22 8 0.000179740 -0.004954786 -0.001438162 23 1 -0.001202367 0.003681893 -0.000053893 ------------------------------------------------------------------- Cartesian Forces: Max 0.008072464 RMS 0.001757672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007721690 RMS 0.000969342 Search for a local minimum. Step number 13 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 10 12 11 13 ITU= 0 -1 1 1 0 -1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00295 0.00315 0.00385 0.00494 Eigenvalues --- 0.00501 0.00695 0.00869 0.03632 0.04088 Eigenvalues --- 0.04404 0.04858 0.05020 0.05483 0.05521 Eigenvalues --- 0.05581 0.05650 0.05844 0.05913 0.07148 Eigenvalues --- 0.07874 0.08101 0.08275 0.12060 0.15078 Eigenvalues --- 0.15817 0.15972 0.15996 0.15999 0.16009 Eigenvalues --- 0.16022 0.16043 0.16119 0.16387 0.16484 Eigenvalues --- 0.17513 0.18411 0.20843 0.24697 0.25564 Eigenvalues --- 0.27152 0.28063 0.29231 0.29867 0.30465 Eigenvalues --- 0.31956 0.33800 0.34023 0.34098 0.34134 Eigenvalues --- 0.34175 0.34223 0.34261 0.34297 0.34326 Eigenvalues --- 0.34353 0.34617 0.35490 0.37197 0.39479 Eigenvalues --- 0.45917 0.55780 1.04450 RFO step: Lambda=-2.28594120D-04 EMin= 2.17493769D-03 Quartic linear search produced a step of -0.01362. Iteration 1 RMS(Cart)= 0.02292937 RMS(Int)= 0.00016695 Iteration 2 RMS(Cart)= 0.00023528 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 -0.00040 0.00001 -0.00005 -0.00005 2.05938 R2 2.06093 -0.00098 0.00003 -0.00181 -0.00178 2.05915 R3 2.06007 -0.00071 0.00001 -0.00075 -0.00074 2.05933 R4 2.87094 0.00097 -0.00002 0.00109 0.00107 2.87201 R5 2.93156 -0.00107 -0.00003 -0.00045 -0.00048 2.93108 R6 2.86110 0.00028 -0.00001 0.00170 0.00169 2.86279 R7 2.78583 0.00065 -0.00007 0.00285 0.00279 2.78862 R8 2.06566 -0.00122 -0.00004 -0.00055 -0.00059 2.06507 R9 2.87390 0.00064 -0.00002 0.00223 0.00221 2.87611 R10 2.70059 -0.00005 0.00008 -0.00364 -0.00356 2.69703 R11 2.06006 -0.00022 0.00001 0.00039 0.00039 2.06045 R12 2.06445 -0.00060 0.00001 -0.00078 -0.00077 2.06368 R13 2.87721 0.00017 -0.00002 -0.00021 -0.00023 2.87698 R14 2.05992 -0.00062 0.00003 -0.00081 -0.00078 2.05914 R15 2.06108 -0.00083 0.00000 -0.00099 -0.00099 2.06010 R16 2.06377 -0.00074 0.00001 -0.00093 -0.00092 2.06284 R17 2.05289 -0.00044 0.00001 -0.00073 -0.00072 2.05217 R18 2.06008 -0.00055 0.00001 -0.00043 -0.00042 2.05966 R19 2.06094 -0.00077 0.00001 -0.00094 -0.00093 2.06001 R20 2.46953 -0.00772 0.00005 -0.00735 -0.00730 2.46224 R21 2.68183 0.00220 -0.00005 0.00383 0.00378 2.68560 R22 1.82636 -0.00375 0.00005 -0.00367 -0.00362 1.82274 A1 1.91506 -0.00062 0.00002 -0.00319 -0.00318 1.91188 A2 1.88002 0.00009 0.00007 0.00129 0.00136 1.88138 A3 1.91196 0.00044 -0.00005 0.00213 0.00208 1.91404 A4 1.89548 0.00004 -0.00004 0.00131 0.00127 1.89676 A5 1.94466 0.00033 -0.00005 0.00237 0.00232 1.94698 A6 1.91546 -0.00030 0.00006 -0.00397 -0.00390 1.91156 A7 1.94556 -0.00073 -0.00020 0.00282 0.00261 1.94817 A8 1.94173 0.00041 0.00005 -0.00002 0.00001 1.94174 A9 1.78340 0.00050 0.00003 -0.00038 -0.00035 1.78305 A10 1.97887 0.00069 0.00005 0.00535 0.00539 1.98426 A11 1.85579 0.00010 0.00008 -0.00221 -0.00212 1.85367 A12 1.94713 -0.00106 -0.00002 -0.00646 -0.00647 1.94066 A13 1.88610 -0.00046 -0.00009 -0.00536 -0.00545 1.88065 A14 2.00973 0.00018 0.00021 -0.00323 -0.00302 2.00670 A15 1.92025 -0.00075 -0.00005 0.00129 0.00124 1.92150 A16 1.91192 0.00017 -0.00004 0.00201 0.00194 1.91387 A17 1.88066 0.00004 -0.00003 0.00240 0.00236 1.88302 A18 1.85145 0.00083 -0.00001 0.00346 0.00345 1.85490 A19 1.89711 -0.00033 0.00008 -0.00053 -0.00047 1.89664 A20 1.90288 -0.00080 0.00006 -0.00607 -0.00601 1.89687 A21 1.94888 0.00149 -0.00023 0.00894 0.00871 1.95759 A22 1.86416 0.00025 0.00002 0.00009 0.00011 1.86427 A23 1.92818 -0.00051 0.00007 -0.00154 -0.00148 1.92670 A24 1.92043 -0.00018 0.00001 -0.00135 -0.00133 1.91910 A25 1.93609 0.00009 -0.00005 0.00256 0.00250 1.93860 A26 1.93193 0.00024 0.00003 -0.00153 -0.00150 1.93043 A27 1.93763 -0.00022 0.00002 -0.00099 -0.00097 1.93665 A28 1.88719 -0.00008 -0.00001 0.00059 0.00058 1.88777 A29 1.88677 0.00000 0.00000 -0.00035 -0.00035 1.88642 A30 1.88231 -0.00005 0.00001 -0.00029 -0.00028 1.88203 A31 1.94474 0.00082 -0.00004 0.00487 0.00483 1.94956 A32 1.89447 -0.00005 0.00000 -0.00034 -0.00034 1.89413 A33 1.92478 0.00023 0.00000 0.00035 0.00035 1.92514 A34 1.90325 -0.00040 0.00003 -0.00187 -0.00185 1.90140 A35 1.89588 -0.00039 0.00000 -0.00123 -0.00123 1.89465 A36 1.90018 -0.00024 0.00000 -0.00195 -0.00194 1.89823 A37 2.00748 -0.00001 -0.00011 -0.00054 -0.00066 2.00683 A38 1.91418 0.00089 0.00013 0.00051 0.00064 1.91482 A39 1.79239 -0.00177 -0.00005 -0.00826 -0.00831 1.78408 D1 -1.24706 0.00002 0.00041 -0.00475 -0.00434 -1.25140 D2 0.98050 0.00069 0.00036 0.00462 0.00497 0.98547 D3 3.06037 -0.00007 0.00038 -0.00315 -0.00278 3.05759 D4 0.87529 -0.00025 0.00036 -0.00576 -0.00540 0.86989 D5 3.10285 0.00042 0.00031 0.00361 0.00391 3.10676 D6 -1.10047 -0.00034 0.00033 -0.00417 -0.00384 -1.10431 D7 2.97539 -0.00018 0.00032 -0.00523 -0.00491 2.97049 D8 -1.08024 0.00049 0.00027 0.00414 0.00441 -1.07583 D9 0.99964 -0.00027 0.00029 -0.00363 -0.00335 0.99629 D10 -1.13084 0.00035 0.00056 0.01653 0.01710 -1.11374 D11 3.00887 0.00036 0.00054 0.02026 0.02080 3.02967 D12 0.91822 -0.00029 0.00045 0.01701 0.01746 0.93568 D13 2.94499 -0.00017 0.00062 0.00989 0.01051 2.95549 D14 0.80152 -0.00016 0.00060 0.01363 0.01421 0.81573 D15 -1.28914 -0.00081 0.00050 0.01038 0.01087 -1.27826 D16 0.79914 0.00065 0.00055 0.01621 0.01676 0.81590 D17 -1.34433 0.00066 0.00053 0.01994 0.02047 -1.32387 D18 2.84820 0.00001 0.00044 0.01669 0.01713 2.86533 D19 2.97097 0.00017 0.00005 -0.01381 -0.01376 2.95720 D20 -1.21617 0.00015 0.00006 -0.01336 -0.01330 -1.22947 D21 0.86407 -0.00003 0.00007 -0.01573 -0.01566 0.84841 D22 -1.10284 0.00008 -0.00014 -0.00571 -0.00584 -1.10868 D23 0.99321 0.00007 -0.00013 -0.00525 -0.00537 0.98783 D24 3.07345 -0.00012 -0.00012 -0.00762 -0.00774 3.06572 D25 0.99178 -0.00006 -0.00001 -0.00949 -0.00951 0.98227 D26 3.08782 -0.00008 0.00000 -0.00904 -0.00904 3.07878 D27 -1.11511 -0.00027 0.00001 -0.01141 -0.01141 -1.12652 D28 -2.76626 -0.00029 0.00001 0.01566 0.01566 -2.75060 D29 1.47548 0.00026 0.00018 0.01356 0.01374 1.48923 D30 -0.69019 -0.00002 0.00008 0.01241 0.01248 -0.67771 D31 0.80757 -0.00027 0.00027 -0.02999 -0.02972 0.77785 D32 -1.21841 0.00004 0.00017 -0.02650 -0.02634 -1.24475 D33 2.93907 -0.00016 0.00026 -0.02649 -0.02622 2.91286 D34 -1.32205 0.00007 0.00027 -0.02220 -0.02193 -1.34398 D35 2.93515 0.00038 0.00017 -0.01871 -0.01854 2.91661 D36 0.80945 0.00018 0.00026 -0.01870 -0.01842 0.79103 D37 2.93576 -0.00050 0.00033 -0.02785 -0.02753 2.90823 D38 0.90978 -0.00019 0.00023 -0.02436 -0.02414 0.88564 D39 -1.21592 -0.00039 0.00032 -0.02435 -0.02402 -1.23994 D40 -1.73974 0.00076 0.00068 0.01863 0.01931 -1.72043 D41 0.31270 -0.00019 0.00053 0.01429 0.01483 0.32753 D42 2.35910 0.00045 0.00046 0.01955 0.02002 2.37911 D43 0.99721 -0.00018 -0.00006 0.00262 0.00256 0.99976 D44 3.09222 -0.00006 -0.00009 0.00403 0.00394 3.09616 D45 -1.10106 -0.00010 -0.00004 0.00201 0.00197 -1.09909 D46 3.11075 0.00006 -0.00007 0.00692 0.00685 3.11759 D47 -1.07742 0.00018 -0.00010 0.00833 0.00823 -1.06919 D48 1.01248 0.00014 -0.00005 0.00631 0.00627 1.01874 D49 -1.11833 -0.00004 0.00000 0.00527 0.00527 -1.11306 D50 0.97668 0.00008 -0.00002 0.00668 0.00666 0.98334 D51 3.06658 0.00004 0.00003 0.00466 0.00469 3.07127 D52 1.90472 -0.00012 -0.00042 0.01162 0.01120 1.91592 Item Value Threshold Converged? Maximum Force 0.007722 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.103373 0.001800 NO RMS Displacement 0.022890 0.001200 NO Predicted change in Energy=-1.156737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150163 -1.840394 -0.478788 2 1 0 0.673517 -2.543406 0.203997 3 1 0 0.760457 -1.988871 -1.485482 4 1 0 2.218918 -2.053235 -0.483410 5 6 0 0.917444 -0.418908 0.006000 6 6 0 -0.556229 0.020181 -0.197169 7 1 0 -0.756333 0.028568 -1.271448 8 6 0 -0.911580 1.374090 0.400371 9 1 0 -0.119718 2.082434 0.155305 10 1 0 -0.928123 1.282759 1.488471 11 6 0 -2.255344 1.887149 -0.098495 12 1 0 -3.051651 1.175980 0.119379 13 1 0 -2.505701 2.834487 0.379325 14 1 0 -2.234258 2.052190 -1.177350 15 6 0 1.417898 -0.233370 1.423786 16 1 0 1.426136 0.813348 1.712975 17 1 0 0.759767 -0.781491 2.097854 18 1 0 2.429016 -0.628569 1.522748 19 8 0 1.717942 0.370498 -0.949850 20 8 0 2.075300 1.549721 -0.526258 21 8 0 -1.437574 -0.926847 0.405561 22 8 0 -1.936263 -1.815539 -0.585009 23 1 0 -1.492332 -2.641805 -0.360133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089776 0.000000 3 H 1.089656 1.780283 0.000000 4 H 1.089752 1.760982 1.770706 0.000000 5 C 1.519803 2.147602 2.171163 2.145783 0.000000 6 C 2.540240 2.871444 2.725748 3.475979 1.551061 7 H 2.784969 3.291877 2.533085 3.715780 2.152588 8 C 3.918751 4.230587 4.202577 4.725213 2.591466 9 H 4.171720 4.693611 4.476876 4.793844 2.711956 10 H 4.235972 4.342195 4.732786 4.992097 2.915391 11 C 5.063267 5.319731 5.103167 5.974429 3.923697 12 H 5.206876 5.264776 5.208073 6.210482 4.279046 13 H 5.996349 6.249791 6.116377 6.852457 4.737285 14 H 5.205238 5.610951 5.039190 6.096462 4.176107 15 C 2.504794 2.716294 3.460904 2.755166 1.514924 16 H 3.452873 3.756494 4.304147 3.697284 2.165868 17 H 2.812964 2.588142 3.781278 3.226357 2.128892 18 H 2.666483 2.913328 3.699183 2.469511 2.151588 19 O 2.330733 3.303486 2.601980 2.518537 1.475672 20 O 3.514400 4.387705 3.894940 3.606072 2.345086 21 O 2.883231 2.666570 3.087925 3.927970 2.442081 22 O 3.088353 2.821927 2.848367 4.163214 3.231643 23 H 2.763895 2.240274 2.601498 3.759653 3.298840 6 7 8 9 10 6 C 0.000000 7 H 1.092789 0.000000 8 C 1.521971 2.151630 0.000000 9 H 2.137210 2.580556 1.090346 0.000000 10 H 2.138642 3.036389 1.092051 1.752235 0.000000 11 C 2.526320 2.660296 1.522432 2.159502 2.155287 12 H 2.768250 2.918808 2.167512 3.069068 2.528870 13 H 3.471758 3.695744 2.162042 2.511709 2.475240 14 H 2.811689 2.507622 2.167603 2.499632 3.066694 15 C 2.566897 3.472777 3.009613 3.055529 2.794038 16 H 2.864880 3.779660 2.739029 2.535071 2.411076 17 H 2.764355 3.782453 3.212690 3.570582 2.735224 18 H 3.505807 4.287867 4.053388 3.964276 3.863254 19 O 2.420971 2.518407 3.121647 2.743918 3.712046 20 O 3.061492 3.299600 3.132242 2.359326 3.626424 21 O 1.427206 2.046770 2.360298 3.294714 2.512885 22 O 2.329117 2.294377 3.492089 4.363725 3.862009 23 H 2.826485 2.916004 4.128323 4.946532 4.374685 11 12 13 14 15 11 C 0.000000 12 H 1.089649 0.000000 13 H 1.090156 1.765298 0.000000 14 H 1.091609 1.765611 1.763209 0.000000 15 C 4.506290 4.864629 5.088936 5.032687 0.000000 16 H 4.241199 4.766721 4.617680 4.825681 1.085963 17 H 4.586555 4.719424 5.166422 5.265064 1.089927 18 H 5.558821 5.938312 6.136090 6.018565 1.090108 19 O 4.337284 4.953894 5.067258 4.301131 2.467556 20 O 4.364781 5.180942 4.843168 4.387333 2.722914 21 O 2.973448 2.666276 3.910143 3.466263 3.109890 22 O 3.748120 3.269471 4.782985 3.924156 4.217691 23 H 4.600224 4.151733 5.618139 4.822021 4.177603 16 17 18 19 20 16 H 0.000000 17 H 1.770788 0.000000 18 H 1.766657 1.772152 0.000000 19 O 2.715125 3.396127 2.759983 0.000000 20 O 2.444959 3.748485 3.011393 1.302959 0.000000 21 O 3.597005 2.777281 4.035789 3.671174 4.397949 22 O 4.847423 3.941521 4.990711 4.273766 5.236513 23 H 4.975270 3.817646 4.793259 4.441575 5.506767 21 22 23 21 O 0.000000 22 O 1.421159 0.000000 23 H 1.878927 0.964551 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 6 0 1.235767 -1.786091 -0.320338 2 1 0 0.778588 -2.470208 0.394213 3 1 0 0.864273 -2.002899 -1.321504 4 1 0 2.311959 -1.956592 -0.302946 5 6 0 0.942212 -0.351211 0.085549 6 6 0 -0.544844 0.018085 -0.155437 7 1 0 -0.732170 -0.038308 -1.230572 8 6 0 -0.959665 1.386671 0.365421 9 1 0 -0.193009 2.111705 0.090799 10 1 0 -0.985753 1.352493 1.456625 11 6 0 -2.316230 1.819240 -0.173479 12 1 0 -3.086891 1.089774 0.074098 13 1 0 -2.608917 2.779942 0.250581 14 1 0 -2.288577 1.927637 -1.259341 15 6 0 1.417974 -0.071294 1.496326 16 1 0 1.382082 0.988776 1.729305 17 1 0 0.773550 -0.608472 2.192098 18 1 0 2.442408 -0.420543 1.626308 19 8 0 1.722910 0.417418 -0.903050 20 8 0 2.029087 1.630580 -0.539461 21 8 0 -1.395950 -0.929704 0.488170 22 8 0 -1.847793 -1.888555 -0.458475 23 1 0 -1.374857 -2.683618 -0.185409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5327351 1.1263646 0.7988549 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 613.5071808964 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 = 613.4907638781 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002517 -0.000422 -0.001859 Ang= -0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.179063611 A.U. after 15 cycles NFock= 15 Conv=0.64D-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 6 0.000344118 -0.000478154 -0.000289388 2 1 -0.000025868 0.000079821 -0.000503417 3 1 -0.000052421 -0.000086202 0.000514270 4 1 -0.000489312 -0.000064420 0.000049601 5 6 -0.001487078 -0.001026391 0.000534693 6 6 0.000985100 0.001102097 -0.000271223 7 1 0.000209127 -0.000357177 0.000870240 8 6 0.000298400 0.000103935 -0.000128662 9 1 -0.000375202 -0.000276521 0.000265408 10 1 0.000227459 -0.000135877 -0.000183268 11 6 -0.000190948 0.000425737 -0.000015507 12 1 0.000245898 0.000081862 -0.000031726 13 1 -0.000037124 -0.000448907 -0.000312331 14 1 0.000019150 -0.000090809 0.000388684 15 6 0.000296402 0.000525632 -0.000444558 16 1 -0.000225445 -0.000275961 0.000082228 17 1 0.000261219 0.000122010 -0.000117827 18 1 -0.000448382 0.000128817 0.000070064 19 8 0.001720726 0.005049302 0.001654859 20 8 -0.000931135 -0.003896243 -0.001946536 21 8 0.000240796 0.000652926 0.000801195 22 8 0.000327583 -0.002944696 -0.000589953 23 1 -0.000913063 0.001809220 -0.000396845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005049302 RMS 0.001047897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004414629 RMS 0.000570134 Search for a local minimum. Step number 14 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 10 12 11 13 14 DE= -1.34D-04 DEPred=-1.16D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.8717D-01 3.2191D-01 Trust test= 1.16D+00 RLast= 1.07D-01 DXMaxT set to 4.68D-01 ITU= 1 0 -1 1 1 0 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00247 0.00306 0.00329 0.00397 0.00492 Eigenvalues --- 0.00516 0.00702 0.00840 0.03501 0.04111 Eigenvalues --- 0.04488 0.04883 0.05031 0.05479 0.05533 Eigenvalues --- 0.05581 0.05617 0.05854 0.05905 0.06966 Eigenvalues --- 0.07681 0.08139 0.08319 0.11944 0.14811 Eigenvalues --- 0.15857 0.15957 0.15997 0.16000 0.16005 Eigenvalues --- 0.16022 0.16048 0.16150 0.16266 0.16410 Eigenvalues --- 0.17913 0.18448 0.21783 0.24910 0.25440 Eigenvalues --- 0.27194 0.27601 0.29116 0.29731 0.30702 Eigenvalues --- 0.32455 0.33774 0.34020 0.34098 0.34137 Eigenvalues --- 0.34202 0.34228 0.34264 0.34295 0.34323 Eigenvalues --- 0.34480 0.34802 0.36108 0.36596 0.40222 Eigenvalues --- 0.45065 0.55450 0.76226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.29750233D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20192 -0.20192 Iteration 1 RMS(Cart)= 0.00970113 RMS(Int)= 0.00011233 Iteration 2 RMS(Cart)= 0.00011589 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 -0.00036 -0.00001 -0.00019 -0.00020 2.05918 R2 2.05915 -0.00044 -0.00036 -0.00073 -0.00109 2.05806 R3 2.05933 -0.00047 -0.00015 -0.00055 -0.00070 2.05863 R4 2.87201 0.00055 0.00022 0.00253 0.00275 2.87476 R5 2.93108 -0.00106 -0.00010 -0.00304 -0.00314 2.92794 R6 2.86279 -0.00036 0.00034 0.00035 0.00069 2.86348 R7 2.78862 0.00123 0.00056 0.00525 0.00581 2.79442 R8 2.06507 -0.00090 -0.00012 -0.00126 -0.00138 2.06370 R9 2.87611 -0.00035 0.00045 -0.00041 0.00004 2.87615 R10 2.69703 0.00045 -0.00072 -0.00025 -0.00097 2.69606 R11 2.06045 -0.00051 0.00008 -0.00035 -0.00027 2.06019 R12 2.06368 -0.00017 -0.00016 0.00042 0.00026 2.06394 R13 2.87698 -0.00005 -0.00005 -0.00004 -0.00009 2.87689 R14 2.05914 -0.00024 -0.00016 0.00033 0.00017 2.05931 R15 2.06010 -0.00052 -0.00020 -0.00072 -0.00092 2.05917 R16 2.06284 -0.00040 -0.00019 -0.00033 -0.00052 2.06232 R17 2.05217 -0.00025 -0.00014 -0.00001 -0.00016 2.05201 R18 2.05966 -0.00029 -0.00008 0.00008 -0.00001 2.05966 R19 2.06001 -0.00046 -0.00019 -0.00056 -0.00075 2.05926 R20 2.46224 -0.00441 -0.00147 -0.00630 -0.00778 2.45446 R21 2.68560 0.00160 0.00076 0.00467 0.00544 2.69104 R22 1.82274 -0.00206 -0.00073 -0.00238 -0.00311 1.81962 A1 1.91188 -0.00030 -0.00064 -0.00358 -0.00422 1.90766 A2 1.88138 -0.00012 0.00027 0.00026 0.00054 1.88192 A3 1.91404 0.00022 0.00042 0.00134 0.00176 1.91580 A4 1.89676 -0.00001 0.00026 0.00099 0.00125 1.89800 A5 1.94698 0.00000 0.00047 0.00072 0.00118 1.94817 A6 1.91156 0.00021 -0.00079 0.00026 -0.00053 1.91103 A7 1.94817 -0.00032 0.00053 0.00126 0.00178 1.94995 A8 1.94174 0.00047 0.00000 0.00275 0.00275 1.94449 A9 1.78305 0.00006 -0.00007 0.00154 0.00148 1.78452 A10 1.98426 -0.00017 0.00109 -0.00151 -0.00044 1.98382 A11 1.85367 0.00021 -0.00043 -0.00231 -0.00274 1.85093 A12 1.94066 -0.00025 -0.00131 -0.00171 -0.00302 1.93764 A13 1.88065 -0.00019 -0.00110 -0.00121 -0.00231 1.87834 A14 2.00670 0.00022 -0.00061 -0.00224 -0.00285 2.00385 A15 1.92150 -0.00011 0.00025 0.00244 0.00269 1.92419 A16 1.91387 0.00020 0.00039 0.00382 0.00421 1.91807 A17 1.88302 -0.00009 0.00048 -0.00009 0.00038 1.88341 A18 1.85490 -0.00004 0.00070 -0.00254 -0.00185 1.85305 A19 1.89664 0.00021 -0.00009 0.00277 0.00267 1.89931 A20 1.89687 -0.00011 -0.00121 -0.00397 -0.00518 1.89169 A21 1.95759 -0.00032 0.00176 -0.00113 0.00063 1.95821 A22 1.86427 -0.00011 0.00002 -0.00035 -0.00033 1.86394 A23 1.92670 0.00009 -0.00030 0.00212 0.00181 1.92851 A24 1.91910 0.00025 -0.00027 0.00052 0.00025 1.91935 A25 1.93860 -0.00019 0.00051 -0.00062 -0.00011 1.93849 A26 1.93043 0.00031 -0.00030 0.00093 0.00062 1.93105 A27 1.93665 -0.00008 -0.00020 -0.00003 -0.00022 1.93643 A28 1.88777 -0.00004 0.00012 0.00012 0.00024 1.88800 A29 1.88642 0.00006 -0.00007 -0.00065 -0.00072 1.88570 A30 1.88203 -0.00007 -0.00006 0.00024 0.00018 1.88221 A31 1.94956 0.00007 0.00097 0.00129 0.00226 1.95182 A32 1.89413 0.00005 -0.00007 0.00015 0.00008 1.89421 A33 1.92514 0.00014 0.00007 0.00121 0.00128 1.92641 A34 1.90140 -0.00013 -0.00037 -0.00195 -0.00233 1.89907 A35 1.89465 0.00000 -0.00025 0.00067 0.00042 1.89507 A36 1.89823 -0.00013 -0.00039 -0.00149 -0.00188 1.89635 A37 2.00683 0.00146 -0.00013 0.00520 0.00507 2.01189 A38 1.91482 0.00052 0.00013 0.00207 0.00220 1.91701 A39 1.78408 -0.00018 -0.00168 -0.00236 -0.00404 1.78004 D1 -1.25140 0.00022 -0.00088 0.00114 0.00026 -1.25114 D2 0.98547 0.00013 0.00100 0.00234 0.00335 0.98882 D3 3.05759 0.00008 -0.00056 0.00248 0.00192 3.05951 D4 0.86989 -0.00001 -0.00109 -0.00200 -0.00309 0.86680 D5 3.10676 -0.00011 0.00079 -0.00079 0.00000 3.10676 D6 -1.10431 -0.00016 -0.00078 -0.00066 -0.00143 -1.10574 D7 2.97049 0.00011 -0.00099 -0.00013 -0.00112 2.96937 D8 -1.07583 0.00002 0.00089 0.00108 0.00197 -1.07386 D9 0.99629 -0.00003 -0.00068 0.00121 0.00054 0.99683 D10 -1.11374 0.00020 0.00345 -0.01056 -0.00710 -1.12085 D11 3.02967 -0.00006 0.00420 -0.01307 -0.00887 3.02080 D12 0.93568 -0.00007 0.00353 -0.01003 -0.00650 0.92918 D13 2.95549 -0.00004 0.00212 -0.01414 -0.01202 2.94348 D14 0.81573 -0.00030 0.00287 -0.01665 -0.01379 0.80194 D15 -1.27826 -0.00032 0.00220 -0.01361 -0.01142 -1.28968 D16 0.81590 0.00023 0.00338 -0.00941 -0.00602 0.80988 D17 -1.32387 -0.00003 0.00413 -0.01192 -0.00779 -1.33166 D18 2.86533 -0.00004 0.00346 -0.00888 -0.00542 2.85990 D19 2.95720 0.00025 -0.00278 0.00782 0.00504 2.96224 D20 -1.22947 0.00016 -0.00268 0.00629 0.00360 -1.22587 D21 0.84841 0.00011 -0.00316 0.00528 0.00211 0.85052 D22 -1.10868 0.00009 -0.00118 0.01062 0.00944 -1.09924 D23 0.98783 -0.00001 -0.00108 0.00909 0.00800 0.99584 D24 3.06572 -0.00005 -0.00156 0.00808 0.00651 3.07223 D25 0.98227 0.00006 -0.00192 0.00532 0.00340 0.98567 D26 3.07878 -0.00004 -0.00183 0.00379 0.00196 3.08075 D27 -1.12652 -0.00009 -0.00230 0.00278 0.00047 -1.12605 D28 -2.75060 -0.00024 0.00316 -0.00339 -0.00022 -2.75082 D29 1.48923 0.00001 0.00277 -0.00456 -0.00177 1.48745 D30 -0.67771 0.00023 0.00252 -0.00009 0.00242 -0.67529 D31 0.77785 0.00002 -0.00600 0.00822 0.00222 0.78006 D32 -1.24475 0.00009 -0.00532 0.00928 0.00396 -1.24079 D33 2.91286 0.00006 -0.00529 0.01209 0.00679 2.91965 D34 -1.34398 -0.00004 -0.00443 0.00846 0.00404 -1.33994 D35 2.91661 0.00004 -0.00374 0.00953 0.00578 2.92239 D36 0.79103 0.00001 -0.00372 0.01233 0.00862 0.79965 D37 2.90823 -0.00001 -0.00556 0.00803 0.00247 2.91071 D38 0.88564 0.00006 -0.00487 0.00909 0.00422 0.88986 D39 -1.23994 0.00003 -0.00485 0.01190 0.00705 -1.23289 D40 -1.72043 0.00030 0.00390 0.00998 0.01388 -1.70655 D41 0.32753 -0.00004 0.00299 0.00982 0.01282 0.34034 D42 2.37911 0.00013 0.00404 0.01290 0.01695 2.39606 D43 0.99976 -0.00014 0.00052 -0.00783 -0.00731 0.99245 D44 3.09616 -0.00011 0.00080 -0.00746 -0.00667 3.08949 D45 -1.09909 -0.00005 0.00040 -0.00658 -0.00618 -1.10527 D46 3.11759 -0.00003 0.00138 -0.00356 -0.00218 3.11541 D47 -1.06919 0.00000 0.00166 -0.00320 -0.00154 -1.07073 D48 1.01874 0.00006 0.00127 -0.00232 -0.00105 1.01769 D49 -1.11306 0.00004 0.00106 -0.00239 -0.00133 -1.11439 D50 0.98334 0.00007 0.00134 -0.00203 -0.00069 0.98265 D51 3.07127 0.00013 0.00095 -0.00114 -0.00020 3.07108 D52 1.91592 0.00002 0.00226 0.02164 0.02390 1.93982 Item Value Threshold Converged? Maximum Force 0.004415 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.032666 0.001800 NO RMS Displacement 0.009691 0.001200 NO Predicted change in Energy=-4.953389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149446 -1.844570 -0.475390 2 1 0 0.670797 -2.546598 0.206840 3 1 0 0.760781 -1.998181 -1.481093 4 1 0 2.217955 -2.056789 -0.476761 5 6 0 0.915419 -0.420083 0.004499 6 6 0 -0.555279 0.020827 -0.203543 7 1 0 -0.747893 0.032873 -1.278416 8 6 0 -0.908594 1.372094 0.401190 9 1 0 -0.116149 2.081979 0.163201 10 1 0 -0.924303 1.269435 1.488431 11 6 0 -2.253017 1.888996 -0.091756 12 1 0 -3.048337 1.174155 0.117997 13 1 0 -2.504834 2.830375 0.395859 14 1 0 -2.232282 2.065239 -1.168565 15 6 0 1.414165 -0.224936 1.421987 16 1 0 1.416516 0.822421 1.708641 17 1 0 0.758401 -0.772934 2.098451 18 1 0 2.426256 -0.615434 1.525222 19 8 0 1.718440 0.369616 -0.953739 20 8 0 2.075522 1.547663 -0.539380 21 8 0 -1.443013 -0.924810 0.390723 22 8 0 -1.927279 -1.823298 -0.602295 23 1 0 -1.501264 -2.649070 -0.349721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089672 0.000000 3 H 1.089080 1.777069 0.000000 4 H 1.089380 1.760943 1.770727 0.000000 5 C 1.521257 2.150080 2.172853 2.146396 0.000000 6 C 2.541593 2.874604 2.727735 3.475912 1.549398 7 H 2.787389 3.297322 2.538179 3.715588 2.148871 8 C 3.918016 4.229467 4.205776 4.722642 2.587718 9 H 4.174603 4.695201 4.485578 4.794475 2.711021 10 H 4.225406 4.330003 4.725981 4.979913 2.905358 11 C 5.065910 5.320934 5.111103 5.975536 3.921746 12 H 5.204440 5.261545 5.208664 6.206977 4.273855 13 H 5.997328 6.247575 6.123899 6.852049 4.734635 14 H 5.215667 5.620378 5.056430 6.105270 4.178628 15 C 2.508651 2.723838 3.463984 2.758081 1.515290 16 H 3.457479 3.763216 4.308154 3.702450 2.167721 17 H 2.815311 2.594561 3.783433 3.226499 2.129270 18 H 2.672726 2.923894 3.704554 2.475647 2.152530 19 O 2.335635 3.308897 2.608002 2.522789 1.478746 20 O 3.516953 4.392388 3.897227 3.607809 2.348121 21 O 2.883913 2.670618 3.084239 3.928943 2.442564 22 O 3.079414 2.815645 2.833467 4.153702 3.227714 23 H 2.772955 2.244573 2.611610 3.768226 3.306691 6 7 8 9 10 6 C 0.000000 7 H 1.092061 0.000000 8 C 1.521991 2.154162 0.000000 9 H 2.139085 2.583833 1.090203 0.000000 10 H 2.134942 3.035729 1.092190 1.752021 0.000000 11 C 2.526829 2.668099 1.522385 2.160659 2.155534 12 H 2.765663 2.923104 2.167459 3.069840 2.529563 13 H 3.471831 3.703519 2.162081 2.513969 2.475546 14 H 2.814823 2.519125 2.167195 2.500380 3.066553 15 C 2.565436 3.468882 2.997957 3.041096 2.775968 16 H 2.861290 3.772342 2.723547 2.514743 2.393272 17 H 2.766765 3.784372 3.203235 3.558168 2.715675 18 H 3.504712 4.284379 4.041650 3.949045 3.844520 19 O 2.419555 2.510301 3.121234 2.746900 3.709173 20 O 3.060250 3.288227 3.133759 2.362739 3.631581 21 O 1.426694 2.046064 2.358280 3.294407 2.507735 22 O 2.332849 2.300752 3.500747 4.372340 3.865500 23 H 2.836301 2.936471 4.133387 4.956254 4.366505 11 12 13 14 15 11 C 0.000000 12 H 1.089738 0.000000 13 H 1.089667 1.765125 0.000000 14 H 1.091334 1.764999 1.762708 0.000000 15 C 4.495370 4.855077 5.074093 5.025181 0.000000 16 H 4.224273 4.752766 4.596984 4.810057 1.085879 17 H 4.577282 4.712177 5.150860 5.260495 1.089923 18 H 5.548187 5.929087 6.120842 6.012027 1.089712 19 O 4.338663 4.951572 5.070779 4.304590 2.467823 20 O 4.364988 5.179343 4.847647 4.384169 2.725154 21 O 2.967558 2.656520 3.902423 3.463340 3.117178 22 O 3.761367 3.280292 4.794429 3.941372 4.221105 23 H 4.607138 4.150812 5.620263 4.840414 4.185105 16 17 18 19 20 16 H 0.000000 17 H 1.769244 0.000000 18 H 1.766534 1.770632 0.000000 19 O 2.717436 3.397493 2.759814 0.000000 20 O 2.452318 3.752084 3.010745 1.298844 0.000000 21 O 3.600922 2.790273 4.044013 3.671227 4.399808 22 O 4.849868 3.950970 4.993848 4.268917 5.233522 23 H 4.980115 3.823547 4.803800 4.454638 5.517421 21 22 23 21 O 0.000000 22 O 1.424036 0.000000 23 H 1.877424 0.962903 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 6 0 1.231437 -1.792942 -0.305117 2 1 0 0.770430 -2.472613 0.411057 3 1 0 0.861373 -2.017789 -1.304413 4 1 0 2.306970 -1.964687 -0.283186 5 6 0 0.939078 -0.353317 0.090143 6 6 0 -0.544130 0.019638 -0.158119 7 1 0 -0.723523 -0.036505 -1.233880 8 6 0 -0.954559 1.388819 0.364708 9 1 0 -0.185871 2.113280 0.094858 10 1 0 -0.980149 1.347450 1.455815 11 6 0 -2.310803 1.826172 -0.170996 12 1 0 -3.081827 1.095057 0.070919 13 1 0 -2.603240 2.783578 0.259387 14 1 0 -2.283033 1.941735 -1.255839 15 6 0 1.412430 -0.059557 1.499307 16 1 0 1.372593 1.001718 1.725673 17 1 0 0.768841 -0.592522 2.199074 18 1 0 2.436839 -0.405353 1.635261 19 8 0 1.724454 0.410335 -0.903190 20 8 0 2.032659 1.622538 -0.553090 21 8 0 -1.403832 -0.923404 0.479878 22 8 0 -1.842144 -1.894269 -0.465205 23 1 0 -1.389210 -2.687839 -0.161429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5293994 1.1274961 0.7990301 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 613.4764791482 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 = 613.4600656640 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001643 0.000617 0.000858 Ang= 0.22 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) = -537.179109294 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 6 0.000338986 0.000399002 0.000161939 2 1 0.000039192 0.000290526 -0.000173224 3 1 -0.000030926 0.000179436 0.000129476 4 1 -0.000257353 -0.000129302 0.000019968 5 6 -0.000469908 -0.000629382 0.000710869 6 6 0.000894821 0.000808886 -0.000619425 7 1 -0.000188622 -0.000073746 0.000381338 8 6 -0.000347235 -0.000313636 0.000245023 9 1 -0.000326703 -0.000385375 0.000056976 10 1 0.000033448 0.000214863 -0.000196069 11 6 -0.000133566 0.000125407 -0.000158176 12 1 0.000319764 0.000161567 0.000025361 13 1 -0.000068616 -0.000175377 -0.000178394 14 1 0.000040429 -0.000029495 0.000203905 15 6 0.000096522 -0.000087033 -0.000378364 16 1 -0.000047534 -0.000217864 -0.000187108 17 1 0.000139924 0.000038278 -0.000142371 18 1 -0.000181010 0.000073181 -0.000052886 19 8 0.000667980 0.000957899 0.000069642 20 8 -0.000300826 -0.001083767 -0.000280828 21 8 -0.000450535 -0.000210835 0.000540369 22 8 0.000436640 -0.000360700 0.000019806 23 1 -0.000204869 0.000447467 -0.000197829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083767 RMS 0.000357134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155669 RMS 0.000253227 Search for a local minimum. Step number 15 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 10 12 11 13 14 15 DE= -4.57D-05 DEPred=-4.95D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 7.8717D-01 1.6540D-01 Trust test= 9.22D-01 RLast= 5.51D-02 DXMaxT set to 4.68D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00242 0.00305 0.00336 0.00396 0.00502 Eigenvalues --- 0.00523 0.00699 0.00792 0.03701 0.03998 Eigenvalues --- 0.04410 0.04861 0.05081 0.05481 0.05514 Eigenvalues --- 0.05543 0.05579 0.05820 0.05904 0.07267 Eigenvalues --- 0.07830 0.08089 0.08363 0.12154 0.15007 Eigenvalues --- 0.15884 0.15956 0.15998 0.16000 0.16019 Eigenvalues --- 0.16038 0.16105 0.16134 0.16179 0.16444 Eigenvalues --- 0.18156 0.18626 0.21415 0.25027 0.25653 Eigenvalues --- 0.27209 0.28502 0.29263 0.30476 0.32008 Eigenvalues --- 0.32353 0.33736 0.34019 0.34105 0.34138 Eigenvalues --- 0.34209 0.34232 0.34267 0.34301 0.34413 Eigenvalues --- 0.34503 0.34947 0.35957 0.37343 0.40340 Eigenvalues --- 0.45754 0.54211 0.61950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.21768970D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88936 0.22916 -0.11852 Iteration 1 RMS(Cart)= 0.00639063 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00031 0.00002 -0.00065 -0.00064 2.05854 R2 2.05806 -0.00013 -0.00009 -0.00017 -0.00026 2.05780 R3 2.05863 -0.00023 -0.00001 -0.00040 -0.00041 2.05822 R4 2.87476 -0.00072 -0.00018 -0.00116 -0.00134 2.87342 R5 2.92794 0.00004 0.00029 -0.00030 -0.00001 2.92793 R6 2.86348 -0.00073 0.00012 -0.00173 -0.00161 2.86188 R7 2.79442 0.00027 -0.00031 0.00200 0.00169 2.79612 R8 2.06370 -0.00034 0.00008 -0.00072 -0.00063 2.06306 R9 2.87615 -0.00024 0.00026 -0.00078 -0.00052 2.87563 R10 2.69606 0.00037 -0.00032 0.00089 0.00058 2.69664 R11 2.06019 -0.00050 0.00008 -0.00098 -0.00091 2.05928 R12 2.06394 -0.00022 -0.00012 -0.00011 -0.00023 2.06371 R13 2.87689 -0.00008 -0.00002 -0.00005 -0.00007 2.87682 R14 2.05931 -0.00034 -0.00011 -0.00044 -0.00056 2.05875 R15 2.05917 -0.00022 -0.00001 -0.00039 -0.00041 2.05876 R16 2.06232 -0.00020 -0.00005 -0.00028 -0.00033 2.06199 R17 2.05201 -0.00026 -0.00007 -0.00035 -0.00042 2.05160 R18 2.05966 -0.00019 -0.00005 -0.00017 -0.00022 2.05944 R19 2.05926 -0.00020 -0.00003 -0.00034 -0.00037 2.05889 R20 2.45446 -0.00116 0.00000 -0.00217 -0.00218 2.45228 R21 2.69104 -0.00001 -0.00015 0.00089 0.00073 2.69177 R22 1.81962 -0.00053 -0.00009 -0.00066 -0.00075 1.81887 A1 1.90766 0.00013 0.00009 -0.00070 -0.00062 1.90704 A2 1.88192 -0.00003 0.00010 0.00014 0.00024 1.88216 A3 1.91580 -0.00017 0.00005 -0.00072 -0.00067 1.91512 A4 1.89800 0.00003 0.00001 0.00070 0.00072 1.89872 A5 1.94817 -0.00028 0.00014 -0.00143 -0.00129 1.94688 A6 1.91103 0.00033 -0.00040 0.00208 0.00168 1.91270 A7 1.94995 -0.00027 0.00011 0.00007 0.00018 1.95013 A8 1.94449 0.00008 -0.00030 0.00066 0.00035 1.94484 A9 1.78452 -0.00007 -0.00020 -0.00128 -0.00149 1.78304 A10 1.98382 0.00020 0.00069 0.00096 0.00164 1.98546 A11 1.85093 0.00018 0.00005 -0.00003 0.00002 1.85095 A12 1.93764 -0.00016 -0.00043 -0.00068 -0.00111 1.93653 A13 1.87834 -0.00016 -0.00039 0.00021 -0.00018 1.87815 A14 2.00385 0.00091 -0.00004 0.00282 0.00277 2.00663 A15 1.92419 -0.00034 -0.00015 0.00081 0.00066 1.92484 A16 1.91807 -0.00028 -0.00024 -0.00030 -0.00054 1.91753 A17 1.88341 0.00008 0.00024 -0.00152 -0.00129 1.88212 A18 1.85305 -0.00026 0.00061 -0.00227 -0.00166 1.85139 A19 1.89931 -0.00003 -0.00035 -0.00101 -0.00136 1.89795 A20 1.89169 0.00025 -0.00014 0.00180 0.00167 1.89336 A21 1.95821 -0.00028 0.00096 -0.00167 -0.00071 1.95751 A22 1.86394 -0.00007 0.00005 -0.00033 -0.00028 1.86366 A23 1.92851 0.00009 -0.00038 -0.00010 -0.00048 1.92803 A24 1.91935 0.00006 -0.00019 0.00139 0.00121 1.92056 A25 1.93849 -0.00021 0.00031 -0.00133 -0.00102 1.93747 A26 1.93105 0.00025 -0.00025 0.00147 0.00122 1.93227 A27 1.93643 -0.00006 -0.00009 -0.00011 -0.00021 1.93623 A28 1.88800 -0.00002 0.00004 -0.00012 -0.00008 1.88793 A29 1.88570 0.00011 0.00004 0.00012 0.00016 1.88585 A30 1.88221 -0.00007 -0.00005 -0.00002 -0.00007 1.88214 A31 1.95182 -0.00018 0.00032 -0.00093 -0.00060 1.95122 A32 1.89421 0.00001 -0.00005 0.00025 0.00020 1.89442 A33 1.92641 -0.00002 -0.00010 0.00017 0.00007 1.92648 A34 1.89907 0.00010 0.00004 0.00017 0.00021 1.89928 A35 1.89507 0.00008 -0.00019 0.00049 0.00030 1.89536 A36 1.89635 0.00001 -0.00002 -0.00014 -0.00016 1.89619 A37 2.01189 -0.00018 -0.00064 0.00044 -0.00020 2.01169 A38 1.91701 -0.00082 -0.00017 -0.00183 -0.00199 1.91502 A39 1.78004 0.00006 -0.00054 0.00007 -0.00046 1.77958 D1 -1.25114 0.00007 -0.00054 0.00277 0.00223 -1.24891 D2 0.98882 0.00020 0.00022 0.00467 0.00489 0.99371 D3 3.05951 0.00001 -0.00054 0.00346 0.00291 3.06242 D4 0.86680 -0.00006 -0.00030 0.00044 0.00014 0.86694 D5 3.10676 0.00006 0.00046 0.00233 0.00280 3.10956 D6 -1.10574 -0.00013 -0.00030 0.00112 0.00083 -1.10491 D7 2.96937 0.00002 -0.00046 0.00179 0.00133 2.97070 D8 -1.07386 0.00014 0.00030 0.00368 0.00399 -1.06988 D9 0.99683 -0.00005 -0.00046 0.00247 0.00201 0.99884 D10 -1.12085 0.00016 0.00281 0.00383 0.00665 -1.11420 D11 3.02080 0.00003 0.00345 0.00216 0.00561 3.02642 D12 0.92918 -0.00002 0.00279 0.00257 0.00536 0.93454 D13 2.94348 0.00011 0.00257 0.00206 0.00464 2.94811 D14 0.80194 -0.00003 0.00321 0.00040 0.00360 0.80554 D15 -1.28968 -0.00007 0.00255 0.00080 0.00335 -1.28633 D16 0.80988 0.00005 0.00265 0.00235 0.00500 0.81488 D17 -1.33166 -0.00008 0.00329 0.00068 0.00397 -1.32769 D18 2.85990 -0.00012 0.00263 0.00109 0.00372 2.86362 D19 2.96224 0.00000 -0.00219 0.00362 0.00143 2.96367 D20 -1.22587 0.00002 -0.00197 0.00342 0.00144 -1.22443 D21 0.85052 0.00002 -0.00209 0.00350 0.00141 0.85193 D22 -1.09924 -0.00013 -0.00174 0.00507 0.00334 -1.09590 D23 0.99584 -0.00011 -0.00152 0.00487 0.00335 0.99919 D24 3.07223 -0.00010 -0.00164 0.00496 0.00332 3.07555 D25 0.98567 0.00014 -0.00150 0.00520 0.00370 0.98937 D26 3.08075 0.00015 -0.00129 0.00500 0.00371 3.08446 D27 -1.12605 0.00016 -0.00140 0.00508 0.00368 -1.12237 D28 -2.75082 -0.00003 0.00188 0.00333 0.00521 -2.74561 D29 1.48745 0.00022 0.00183 0.00382 0.00565 1.49310 D30 -0.67529 -0.00005 0.00121 0.00308 0.00429 -0.67100 D31 0.78006 0.00011 -0.00377 -0.00217 -0.00593 0.77413 D32 -1.24079 0.00007 -0.00356 -0.00221 -0.00577 -1.24656 D33 2.91965 0.00001 -0.00386 -0.00411 -0.00797 2.91168 D34 -1.33994 -0.00012 -0.00305 -0.00420 -0.00724 -1.34719 D35 2.92239 -0.00015 -0.00284 -0.00424 -0.00708 2.91531 D36 0.79965 -0.00022 -0.00314 -0.00615 -0.00928 0.79036 D37 2.91071 0.00007 -0.00354 -0.00101 -0.00455 2.90616 D38 0.88986 0.00004 -0.00333 -0.00106 -0.00439 0.88547 D39 -1.23289 -0.00003 -0.00363 -0.00296 -0.00659 -1.23948 D40 -1.70655 0.00041 0.00075 0.00367 0.00442 -1.70213 D41 0.34034 0.00008 0.00034 0.00348 0.00382 0.34416 D42 2.39606 -0.00034 0.00050 0.00119 0.00169 2.39775 D43 0.99245 0.00011 0.00111 0.00252 0.00363 0.99608 D44 3.08949 0.00011 0.00121 0.00247 0.00367 3.09317 D45 -1.10527 0.00015 0.00092 0.00333 0.00425 -1.10102 D46 3.11541 -0.00007 0.00105 0.00000 0.00106 3.11647 D47 -1.07073 -0.00006 0.00115 -0.00005 0.00110 -1.06963 D48 1.01769 -0.00002 0.00086 0.00082 0.00168 1.01937 D49 -1.11439 -0.00006 0.00077 0.00038 0.00115 -1.11324 D50 0.98265 -0.00006 0.00087 0.00033 0.00120 0.98385 D51 3.07108 -0.00002 0.00058 0.00120 0.00177 3.07285 D52 1.93982 -0.00010 -0.00132 -0.00468 -0.00600 1.93382 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.021961 0.001800 NO RMS Displacement 0.006387 0.001200 NO Predicted change in Energy=-1.328967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148540 -1.841889 -0.479423 2 1 0 0.668871 -2.545984 0.199412 3 1 0 0.758805 -1.990334 -1.485337 4 1 0 2.216523 -2.055621 -0.481916 5 6 0 0.914287 -0.420102 0.006080 6 6 0 -0.556767 0.021083 -0.198794 7 1 0 -0.752187 0.030681 -1.272844 8 6 0 -0.911934 1.372627 0.403541 9 1 0 -0.117917 2.080699 0.167603 10 1 0 -0.932257 1.272498 1.490820 11 6 0 -2.252970 1.890102 -0.097840 12 1 0 -3.049650 1.176988 0.111103 13 1 0 -2.506506 2.833619 0.384237 14 1 0 -2.226665 2.061621 -1.175115 15 6 0 1.417112 -0.228883 1.421754 16 1 0 1.417251 0.817361 1.711629 17 1 0 0.765452 -0.781132 2.098543 18 1 0 2.430471 -0.616802 1.520101 19 8 0 1.716335 0.372521 -0.951942 20 8 0 2.078960 1.545923 -0.532856 21 8 0 -1.444271 -0.923290 0.398554 22 8 0 -1.925513 -1.824956 -0.593608 23 1 0 -1.494514 -2.647761 -0.341321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089335 0.000000 3 H 1.088941 1.776292 0.000000 4 H 1.089162 1.760650 1.770892 0.000000 5 C 1.520549 2.148717 2.171205 2.146831 0.000000 6 C 2.541159 2.872384 2.726118 3.476204 1.549392 7 H 2.783667 3.290312 2.532342 3.713686 2.148485 8 C 3.918966 4.230381 4.203419 4.724845 2.589775 9 H 4.172440 4.693213 4.480420 4.793811 2.710265 10 H 4.232137 4.337298 4.728983 4.988274 2.911884 11 C 5.063954 5.320186 5.104285 5.974329 3.921652 12 H 5.204531 5.262672 5.204314 6.207577 4.274871 13 H 5.997136 6.249585 6.117850 6.852874 4.736193 14 H 5.207052 5.612796 5.042580 6.097059 4.173697 15 C 2.507667 2.724507 3.462262 2.756808 1.514440 16 H 3.456085 3.762840 4.305496 3.701959 2.166375 17 H 2.813871 2.594365 3.782382 3.223151 2.128590 18 H 2.672505 2.927319 3.703204 2.474681 2.151689 19 O 2.334368 3.307638 2.604699 2.523288 1.479641 20 O 3.513660 4.389564 3.892961 3.604530 2.347801 21 O 2.887445 2.671734 3.088879 3.931769 2.443364 22 O 3.076220 2.807061 2.833389 4.149957 3.224547 23 H 2.766629 2.232260 2.611212 3.760610 3.299314 6 7 8 9 10 6 C 0.000000 7 H 1.091726 0.000000 8 C 1.521717 2.153277 0.000000 9 H 2.137488 2.584523 1.089723 0.000000 10 H 2.135844 3.035189 1.092069 1.751354 0.000000 11 C 2.525971 2.662786 1.522347 2.159916 2.156284 12 H 2.765252 2.916790 2.166478 3.068379 2.529050 13 H 3.471565 3.698650 2.162760 2.513797 2.477879 14 H 2.811682 2.511643 2.166883 2.500015 3.066825 15 C 2.566097 3.469018 3.004338 3.043580 2.788987 16 H 2.860161 3.772586 2.728465 2.517296 2.403351 17 H 2.769399 3.785303 3.213306 3.563558 2.732936 18 H 3.505009 4.283584 4.046753 3.949689 3.857234 19 O 2.420276 2.512655 3.121753 2.745129 3.713769 20 O 3.063298 3.295290 3.138840 2.367044 3.638331 21 O 1.426999 2.045144 2.356829 3.291884 2.505332 22 O 2.331781 2.298139 3.499455 4.370467 3.863369 23 H 2.832386 2.931354 4.130101 4.950995 4.363634 11 12 13 14 15 11 C 0.000000 12 H 1.089444 0.000000 13 H 1.089451 1.764663 0.000000 14 H 1.091160 1.764720 1.762348 0.000000 15 C 4.502084 4.862740 5.084303 5.026654 0.000000 16 H 4.230304 4.758595 4.606857 4.812442 1.085659 17 H 4.590257 4.726432 5.168266 5.267907 1.089808 18 H 5.553100 5.935881 6.129383 6.010579 1.089519 19 O 4.334504 4.948924 5.067027 4.295360 2.466911 20 O 4.367301 5.182031 4.850332 4.383703 2.721852 21 O 2.969104 2.659142 3.904217 3.463851 3.117154 22 O 3.762269 3.282067 4.795420 3.941360 4.216903 23 H 4.607249 4.153533 5.621040 4.838340 4.175759 16 17 18 19 20 16 H 0.000000 17 H 1.769103 0.000000 18 H 1.766386 1.770279 0.000000 19 O 2.716973 3.397139 2.756763 0.000000 20 O 2.450790 3.750300 3.002594 1.297691 0.000000 21 O 3.597546 2.791603 4.045421 3.673199 4.402010 22 O 4.844588 3.946966 4.990191 4.268532 5.234722 23 H 4.969914 3.813750 4.795330 4.450226 5.513020 21 22 23 21 O 0.000000 22 O 1.424423 0.000000 23 H 1.877162 0.962506 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 6 0 1.232169 -1.789122 -0.314563 2 1 0 0.770821 -2.472796 0.397053 3 1 0 0.861090 -2.007354 -1.314796 4 1 0 2.307396 -1.961561 -0.293935 5 6 0 0.938341 -0.352874 0.089076 6 6 0 -0.545585 0.019678 -0.155431 7 1 0 -0.727598 -0.037151 -1.230376 8 6 0 -0.959063 1.387612 0.367459 9 1 0 -0.189380 2.111601 0.101144 10 1 0 -0.989377 1.346567 1.458336 11 6 0 -2.312193 1.825006 -0.175927 12 1 0 -3.084005 1.094403 0.063687 13 1 0 -2.607212 2.783128 0.250533 14 1 0 -2.278720 1.938059 -1.260699 15 6 0 1.415614 -0.065153 1.497251 16 1 0 1.372633 0.994651 1.728817 17 1 0 0.776713 -0.604027 2.196609 18 1 0 2.441551 -0.407951 1.627612 19 8 0 1.722015 0.416177 -0.902768 20 8 0 2.034800 1.623840 -0.545393 21 8 0 -1.404353 -0.923843 0.483799 22 8 0 -1.838643 -1.896361 -0.462025 23 1 0 -1.380160 -2.686957 -0.160082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5301469 1.1272479 0.7988580 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 613.5158187590 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 = 613.4994075137 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000778 -0.000086 -0.000411 Ang= -0.10 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) = -537.179122889 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 6 -0.000006974 0.000191397 0.000045976 2 1 0.000025399 0.000049511 -0.000008362 3 1 0.000025227 0.000069439 0.000016005 4 1 -0.000144403 -0.000061681 0.000035770 5 6 -0.000175979 -0.000353892 0.000339415 6 6 0.000582899 0.000604333 -0.000216666 7 1 -0.000123590 0.000006438 0.000163793 8 6 0.000057541 -0.000114539 0.000058569 9 1 -0.000077360 -0.000042521 0.000038779 10 1 0.000030817 0.000090402 -0.000139890 11 6 -0.000080247 -0.000015571 -0.000047054 12 1 0.000109672 0.000057700 0.000016023 13 1 -0.000027746 -0.000076270 -0.000063790 14 1 0.000051039 -0.000010929 0.000104299 15 6 -0.000114038 -0.000018154 -0.000114655 16 1 -0.000050892 -0.000066988 -0.000062079 17 1 0.000067968 0.000025162 -0.000089329 18 1 -0.000064954 0.000063886 -0.000040766 19 8 0.000171528 0.000174081 -0.000103947 20 8 -0.000046560 -0.000097929 -0.000040461 21 8 -0.000272861 -0.000446821 0.000015175 22 8 0.000223030 -0.000085447 0.000243482 23 1 -0.000159515 0.000058391 -0.000150287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604333 RMS 0.000162960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489664 RMS 0.000101994 Search for a local minimum. Step number 16 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 10 12 11 13 14 15 16 DE= -1.36D-05 DEPred=-1.33D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 7.8717D-01 9.5767D-02 Trust test= 1.02D+00 RLast= 3.19D-02 DXMaxT set to 4.68D-01 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00254 0.00309 0.00349 0.00374 0.00499 Eigenvalues --- 0.00534 0.00703 0.00831 0.03706 0.03957 Eigenvalues --- 0.04475 0.04861 0.05060 0.05465 0.05504 Eigenvalues --- 0.05529 0.05584 0.05829 0.05910 0.07327 Eigenvalues --- 0.07854 0.08144 0.08366 0.12132 0.15565 Eigenvalues --- 0.15774 0.15921 0.15988 0.16001 0.16006 Eigenvalues --- 0.16025 0.16058 0.16141 0.16217 0.16920 Eigenvalues --- 0.18057 0.19074 0.21720 0.24117 0.25346 Eigenvalues --- 0.26606 0.28969 0.29276 0.30413 0.31702 Eigenvalues --- 0.32840 0.33428 0.34020 0.34132 0.34143 Eigenvalues --- 0.34176 0.34230 0.34246 0.34278 0.34386 Eigenvalues --- 0.34531 0.35224 0.35471 0.37734 0.38582 Eigenvalues --- 0.45663 0.54871 0.58903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.52952565D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21127 -0.14053 -0.15207 0.08134 Iteration 1 RMS(Cart)= 0.00444797 RMS(Int)= 0.00001386 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05854 -0.00005 -0.00014 -0.00004 -0.00019 2.05836 R2 2.05780 -0.00003 0.00001 0.00004 0.00005 2.05785 R3 2.05822 -0.00013 -0.00008 -0.00027 -0.00035 2.05787 R4 2.87342 -0.00028 -0.00018 -0.00072 -0.00090 2.87252 R5 2.92793 -0.00029 -0.00019 -0.00082 -0.00101 2.92692 R6 2.86188 -0.00034 -0.00043 -0.00079 -0.00121 2.86066 R7 2.79612 0.00020 0.00054 0.00081 0.00136 2.79747 R8 2.06306 -0.00014 -0.00018 -0.00028 -0.00046 2.06260 R9 2.87563 -0.00013 -0.00029 0.00013 -0.00016 2.87547 R10 2.69664 0.00049 0.00034 0.00159 0.00193 2.69857 R11 2.05928 -0.00009 -0.00024 0.00003 -0.00022 2.05906 R12 2.06371 -0.00015 0.00003 -0.00038 -0.00035 2.06336 R13 2.87682 -0.00006 0.00000 0.00009 0.00008 2.87690 R14 2.05875 -0.00012 -0.00004 -0.00024 -0.00028 2.05847 R15 2.05876 -0.00009 -0.00007 -0.00013 -0.00020 2.05856 R16 2.06199 -0.00010 -0.00003 -0.00019 -0.00022 2.06177 R17 2.05160 -0.00008 -0.00004 -0.00010 -0.00015 2.05145 R18 2.05944 -0.00011 -0.00001 -0.00021 -0.00022 2.05922 R19 2.05889 -0.00009 -0.00005 -0.00014 -0.00020 2.05870 R20 2.45228 -0.00011 -0.00042 -0.00031 -0.00073 2.45155 R21 2.69177 -0.00007 0.00023 0.00002 0.00025 2.69202 R22 1.81887 -0.00016 -0.00008 -0.00009 -0.00018 1.81870 A1 1.90704 0.00006 -0.00017 -0.00002 -0.00019 1.90685 A2 1.88216 -0.00005 -0.00002 0.00011 0.00009 1.88225 A3 1.91512 -0.00004 -0.00019 -0.00024 -0.00043 1.91470 A4 1.89872 0.00000 0.00014 -0.00002 0.00012 1.89884 A5 1.94688 -0.00009 -0.00038 -0.00058 -0.00096 1.94592 A6 1.91270 0.00012 0.00063 0.00077 0.00141 1.91411 A7 1.95013 -0.00007 -0.00005 -0.00080 -0.00085 1.94928 A8 1.94484 0.00011 0.00027 0.00099 0.00126 1.94610 A9 1.78304 -0.00001 -0.00018 0.00041 0.00022 1.78326 A10 1.98546 -0.00006 -0.00012 0.00027 0.00015 1.98561 A11 1.85095 0.00006 -0.00002 -0.00017 -0.00018 1.85076 A12 1.93653 -0.00002 0.00008 -0.00077 -0.00069 1.93583 A13 1.87815 0.00010 0.00024 0.00029 0.00053 1.87868 A14 2.00663 0.00011 0.00063 0.00126 0.00189 2.00851 A15 1.92484 -0.00021 0.00023 -0.00257 -0.00234 1.92250 A16 1.91753 -0.00011 0.00003 -0.00064 -0.00062 1.91691 A17 1.88212 -0.00004 -0.00044 -0.00089 -0.00133 1.88079 A18 1.85139 0.00013 -0.00076 0.00240 0.00164 1.85303 A19 1.89795 0.00007 -0.00006 0.00021 0.00015 1.89809 A20 1.89336 0.00011 0.00047 0.00074 0.00122 1.89458 A21 1.95751 -0.00021 -0.00081 -0.00035 -0.00116 1.95635 A22 1.86366 -0.00006 -0.00009 -0.00027 -0.00036 1.86330 A23 1.92803 0.00005 0.00015 -0.00031 -0.00017 1.92786 A24 1.92056 0.00004 0.00038 0.00000 0.00038 1.92094 A25 1.93747 -0.00006 -0.00043 -0.00017 -0.00060 1.93687 A26 1.93227 0.00010 0.00042 0.00058 0.00100 1.93328 A27 1.93623 -0.00007 0.00002 -0.00047 -0.00045 1.93578 A28 1.88793 -0.00001 -0.00005 -0.00007 -0.00011 1.88781 A29 1.88585 0.00006 0.00001 0.00017 0.00018 1.88603 A30 1.88214 -0.00001 0.00002 -0.00005 -0.00003 1.88212 A31 1.95122 -0.00008 -0.00036 -0.00005 -0.00041 1.95081 A32 1.89442 -0.00001 0.00008 -0.00005 0.00003 1.89445 A33 1.92648 -0.00001 0.00008 -0.00005 0.00002 1.92651 A34 1.89928 0.00004 0.00003 0.00013 0.00016 1.89944 A35 1.89536 0.00004 0.00019 -0.00012 0.00008 1.89544 A36 1.89619 0.00003 -0.00001 0.00015 0.00014 1.89632 A37 2.01169 -0.00001 0.00037 -0.00090 -0.00053 2.01117 A38 1.91502 0.00002 -0.00032 0.00022 -0.00010 1.91492 A39 1.77958 0.00029 0.00029 0.00081 0.00110 1.78068 D1 -1.24891 0.00005 0.00084 0.00661 0.00745 -1.24145 D2 0.99371 -0.00001 0.00086 0.00713 0.00799 1.00170 D3 3.06242 0.00002 0.00098 0.00691 0.00789 3.07031 D4 0.86694 0.00004 0.00025 0.00604 0.00629 0.87323 D5 3.10956 -0.00002 0.00027 0.00656 0.00683 3.11639 D6 -1.10491 0.00000 0.00039 0.00634 0.00673 -1.09819 D7 2.97070 0.00006 0.00060 0.00616 0.00676 2.97745 D8 -1.06988 0.00000 0.00062 0.00667 0.00730 -1.06258 D9 0.99884 0.00003 0.00074 0.00646 0.00719 1.00603 D10 -1.11420 0.00003 -0.00049 0.00192 0.00143 -1.11277 D11 3.02642 0.00003 -0.00113 0.00168 0.00055 3.02696 D12 0.93454 -0.00007 -0.00075 -0.00039 -0.00114 0.93340 D13 2.94811 0.00000 -0.00072 0.00102 0.00029 2.94841 D14 0.80554 0.00000 -0.00137 0.00078 -0.00059 0.80496 D15 -1.28633 -0.00010 -0.00098 -0.00129 -0.00227 -1.28861 D16 0.81488 0.00002 -0.00073 0.00194 0.00120 0.81608 D17 -1.32769 0.00002 -0.00138 0.00170 0.00032 -1.32737 D18 2.86362 -0.00008 -0.00099 -0.00037 -0.00136 2.86225 D19 2.96367 0.00006 0.00178 0.00414 0.00592 2.96959 D20 -1.22443 0.00005 0.00164 0.00424 0.00589 -1.21854 D21 0.85193 0.00007 0.00172 0.00436 0.00608 0.85802 D22 -1.09590 -0.00001 0.00185 0.00411 0.00596 -1.08994 D23 0.99919 -0.00001 0.00171 0.00421 0.00592 1.00511 D24 3.07555 0.00000 0.00179 0.00433 0.00612 3.08167 D25 0.98937 0.00001 0.00179 0.00352 0.00532 0.99469 D26 3.08446 0.00001 0.00166 0.00363 0.00528 3.08974 D27 -1.12237 0.00002 0.00174 0.00374 0.00548 -1.11689 D28 -2.74561 -0.00007 -0.00019 -0.00296 -0.00315 -2.74875 D29 1.49310 -0.00001 -0.00005 -0.00218 -0.00223 1.49087 D30 -0.67100 0.00004 0.00006 -0.00193 -0.00187 -0.67287 D31 0.77413 0.00010 0.00132 0.00143 0.00275 0.77688 D32 -1.24656 0.00007 0.00120 0.00124 0.00245 -1.24411 D33 2.91168 0.00008 0.00093 0.00095 0.00188 2.91356 D34 -1.34719 -0.00003 0.00054 0.00066 0.00120 -1.34599 D35 2.91531 -0.00005 0.00042 0.00047 0.00089 2.91620 D36 0.79036 -0.00005 0.00015 0.00018 0.00032 0.79069 D37 2.90616 0.00000 0.00145 0.00071 0.00217 2.90832 D38 0.88547 -0.00003 0.00134 0.00052 0.00186 0.88733 D39 -1.23948 -0.00002 0.00106 0.00023 0.00130 -1.23818 D40 -1.70213 0.00003 0.00035 -0.00789 -0.00755 -1.70968 D41 0.34416 0.00001 0.00051 -0.00948 -0.00898 0.33518 D42 2.39775 -0.00007 -0.00007 -0.00944 -0.00951 2.38825 D43 0.99608 0.00001 0.00004 0.00104 0.00109 0.99717 D44 3.09317 0.00001 -0.00002 0.00124 0.00122 3.09439 D45 -1.10102 0.00002 0.00030 0.00125 0.00155 -1.09947 D46 3.11647 -0.00001 -0.00049 0.00085 0.00036 3.11683 D47 -1.06963 0.00000 -0.00055 0.00104 0.00050 -1.06914 D48 1.01937 0.00000 -0.00023 0.00106 0.00083 1.02020 D49 -1.11324 -0.00002 -0.00028 0.00033 0.00005 -1.11318 D50 0.98385 -0.00001 -0.00034 0.00052 0.00019 0.98403 D51 3.07285 -0.00001 -0.00002 0.00054 0.00052 3.07337 D52 1.93382 0.00004 -0.00049 0.00515 0.00466 1.93849 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.015766 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-4.194709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147529 -1.841710 -0.478609 2 1 0 0.660528 -2.544523 0.196164 3 1 0 0.762477 -1.986416 -1.486896 4 1 0 2.214239 -2.060786 -0.475602 5 6 0 0.915754 -0.420195 0.007394 6 6 0 -0.554463 0.022040 -0.197183 7 1 0 -0.750907 0.030758 -1.270804 8 6 0 -0.910990 1.373721 0.403828 9 1 0 -0.118881 2.082956 0.165508 10 1 0 -0.929746 1.276349 1.491201 11 6 0 -2.253562 1.887130 -0.097755 12 1 0 -3.048069 1.172680 0.114107 13 1 0 -2.509416 2.831454 0.381262 14 1 0 -2.228262 2.055149 -1.175487 15 6 0 1.419332 -0.228373 1.422031 16 1 0 1.414885 0.817564 1.712690 17 1 0 0.771168 -0.784286 2.098987 18 1 0 2.434554 -0.611552 1.518583 19 8 0 1.718463 0.372266 -0.951317 20 8 0 2.079398 1.545981 -0.532843 21 8 0 -1.440723 -0.925043 0.400161 22 8 0 -1.929469 -1.819846 -0.594734 23 1 0 -1.502382 -2.646350 -0.348305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089235 0.000000 3 H 1.088967 1.776110 0.000000 4 H 1.088978 1.760479 1.770836 0.000000 5 C 1.520073 2.147916 2.170125 2.147297 0.000000 6 C 2.539594 2.866735 2.726093 3.475829 1.548858 7 H 2.781685 3.282715 2.531011 3.714700 2.148234 8 C 3.918570 4.226751 4.203076 4.726128 2.590808 9 H 4.173930 4.692759 4.479623 4.798445 2.713160 10 H 4.232908 4.336491 4.730572 4.988930 2.913042 11 C 5.061296 5.312048 5.102016 5.974115 3.921654 12 H 5.200087 5.251478 5.202246 6.204429 4.273234 13 H 5.995923 6.243712 6.116141 6.854279 4.737594 14 H 5.202606 5.602099 5.037434 6.096439 4.172693 15 C 2.507820 2.728201 3.461796 2.755108 1.513798 16 H 3.456156 3.764643 4.304102 3.703038 2.165460 17 H 2.811369 2.594496 3.782030 3.215651 2.127964 18 H 2.675537 2.938084 3.703917 2.474993 2.151061 19 O 2.334760 3.308110 2.600795 2.528208 1.480359 20 O 3.513939 4.390542 3.888743 3.609740 2.347716 21 O 2.882979 2.660750 3.088946 3.926273 2.441746 22 O 3.079266 2.803348 2.840823 4.152416 3.227518 23 H 2.772445 2.232710 2.619444 3.764619 3.306004 6 7 8 9 10 6 C 0.000000 7 H 1.091480 0.000000 8 C 1.521633 2.152572 0.000000 9 H 2.137441 2.583402 1.089609 0.000000 10 H 2.136532 3.035152 1.091885 1.750879 0.000000 11 C 2.524953 2.660852 1.522391 2.159750 2.156461 12 H 2.763865 2.915290 2.165979 3.067798 2.528721 13 H 3.471203 3.696698 2.163438 2.514251 2.479047 14 H 2.809309 2.507952 2.166514 2.499705 3.066577 15 C 2.565233 3.468205 3.005635 3.047490 2.790544 16 H 2.856362 3.769742 2.726192 2.519410 2.399340 17 H 2.771255 3.786357 3.218729 3.570940 2.740206 18 H 3.504213 4.282570 4.046807 3.951103 3.857905 19 O 2.420241 2.513262 3.123036 2.747653 3.714333 20 O 3.061418 3.294103 3.138382 2.368220 3.636536 21 O 1.428020 2.044877 2.359014 3.293992 2.509500 22 O 2.332646 2.295826 3.497613 4.368989 3.864841 23 H 2.835787 2.929612 4.132362 4.954232 4.370270 11 12 13 14 15 11 C 0.000000 12 H 1.089295 0.000000 13 H 1.089343 1.764384 0.000000 14 H 1.091043 1.764621 1.762148 0.000000 15 C 4.502805 4.861202 5.087318 5.026580 0.000000 16 H 4.228379 4.753897 4.607450 4.810998 1.085582 17 H 4.594686 4.728217 5.175557 5.270783 1.089691 18 H 5.552873 5.934239 6.131120 6.009256 1.089414 19 O 4.335939 4.949305 5.069353 4.296392 2.466379 20 O 4.368092 5.181584 4.852344 4.384994 2.721314 21 O 2.969334 2.658163 3.905602 3.461853 3.116004 22 O 3.754157 3.272451 4.787850 3.929649 4.220734 23 H 4.602117 4.145837 5.617181 4.828584 4.185344 16 17 18 19 20 16 H 0.000000 17 H 1.769046 0.000000 18 H 1.766289 1.770186 0.000000 19 O 2.717974 3.396960 2.753378 0.000000 20 O 2.452465 3.750751 2.998238 1.297305 0.000000 21 O 3.593593 2.792541 4.045605 3.672868 4.400875 22 O 4.844053 3.952462 4.997077 4.270821 5.234848 23 H 4.975625 3.824336 4.808860 4.455278 5.517140 21 22 23 21 O 0.000000 22 O 1.424556 0.000000 23 H 1.878004 0.962413 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 6 0 1.227317 -1.791446 -0.314497 2 1 0 0.757784 -2.473422 0.393232 3 1 0 0.859936 -2.005379 -1.317050 4 1 0 2.301101 -1.970862 -0.288599 5 6 0 0.938711 -0.354782 0.089636 6 6 0 -0.543878 0.021460 -0.153945 7 1 0 -0.727515 -0.036078 -1.228327 8 6 0 -0.956026 1.390206 0.367625 9 1 0 -0.187113 2.113757 0.098376 10 1 0 -0.984413 1.352170 1.458477 11 6 0 -2.310032 1.825799 -0.175149 12 1 0 -3.080834 1.095503 0.067949 13 1 0 -2.605454 2.785051 0.248208 14 1 0 -2.277762 1.935098 -1.260224 15 6 0 1.417925 -0.067150 1.496479 16 1 0 1.372351 0.992328 1.728681 17 1 0 0.782036 -0.608322 2.196625 18 1 0 2.445029 -0.407049 1.624347 19 8 0 1.723933 0.412576 -0.903364 20 8 0 2.037338 1.619947 -0.546945 21 8 0 -1.402662 -0.923114 0.485985 22 8 0 -1.846848 -1.888563 -0.462682 23 1 0 -1.393323 -2.684085 -0.166543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5318790 1.1263333 0.7989618 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 613.5359009217 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 = 613.5194920739 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000022 -0.000274 0.000980 Ang= 0.12 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) = -537.179127241 A.U. after 14 cycles NFock= 14 Conv=0.55D-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 6 -0.000104449 0.000065634 -0.000003380 2 1 0.000048228 0.000005180 0.000015898 3 1 0.000016779 0.000022179 0.000018199 4 1 -0.000018821 -0.000004893 0.000018143 5 6 -0.000018145 -0.000001043 -0.000058772 6 6 0.000188169 0.000105217 -0.000069460 7 1 -0.000065228 0.000023951 0.000024727 8 6 -0.000017129 -0.000119049 -0.000002904 9 1 0.000024229 -0.000028100 -0.000006345 10 1 -0.000004460 0.000008087 -0.000040865 11 6 -0.000027215 -0.000055677 0.000000966 12 1 0.000008567 0.000007655 -0.000001138 13 1 0.000020778 -0.000023407 0.000000324 14 1 0.000020016 0.000003527 0.000027738 15 6 -0.000049429 -0.000007593 0.000038059 16 1 -0.000012817 -0.000026456 -0.000005993 17 1 0.000019661 0.000007065 -0.000020734 18 1 -0.000010440 0.000026495 -0.000018131 19 8 -0.000011916 -0.000222440 -0.000050248 20 8 0.000082162 0.000206164 0.000041002 21 8 -0.000235401 -0.000201758 -0.000046228 22 8 0.000125261 0.000157729 0.000147925 23 1 0.000021600 0.000051533 -0.000008785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235401 RMS 0.000073996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279402 RMS 0.000051804 Search for a local minimum. Step number 17 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 10 12 11 13 14 15 16 17 DE= -4.35D-06 DEPred=-4.19D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 7.8717D-01 1.0032D-01 Trust test= 1.04D+00 RLast= 3.34D-02 DXMaxT set to 4.68D-01 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00264 0.00308 0.00320 0.00383 0.00472 Eigenvalues --- 0.00553 0.00718 0.00864 0.03696 0.03947 Eigenvalues --- 0.04584 0.04870 0.04975 0.05486 0.05506 Eigenvalues --- 0.05552 0.05585 0.05842 0.05904 0.07393 Eigenvalues --- 0.07762 0.08152 0.08356 0.12046 0.15258 Eigenvalues --- 0.15564 0.15925 0.15982 0.16002 0.16008 Eigenvalues --- 0.16027 0.16090 0.16139 0.16214 0.16829 Eigenvalues --- 0.18188 0.18724 0.21696 0.22975 0.25323 Eigenvalues --- 0.27253 0.29009 0.29753 0.30264 0.31229 Eigenvalues --- 0.32595 0.32756 0.33984 0.34021 0.34135 Eigenvalues --- 0.34158 0.34221 0.34244 0.34281 0.34368 Eigenvalues --- 0.34511 0.34933 0.35392 0.36996 0.39374 Eigenvalues --- 0.47052 0.55751 0.57863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.10810568D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85962 0.27667 -0.11506 -0.09180 0.07058 Iteration 1 RMS(Cart)= 0.00243535 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 -0.00001 -0.00006 0.00003 -0.00003 2.05833 R2 2.05785 -0.00003 0.00006 -0.00008 -0.00002 2.05782 R3 2.05787 -0.00002 0.00003 -0.00009 -0.00006 2.05781 R4 2.87252 -0.00011 -0.00007 -0.00031 -0.00039 2.87214 R5 2.92692 -0.00008 0.00011 -0.00032 -0.00022 2.92670 R6 2.86066 -0.00002 -0.00015 -0.00002 -0.00017 2.86049 R7 2.79747 0.00004 -0.00003 0.00022 0.00018 2.79766 R8 2.06260 -0.00001 -0.00001 -0.00006 -0.00007 2.06253 R9 2.87547 -0.00020 -0.00020 -0.00028 -0.00048 2.87499 R10 2.69857 0.00009 0.00004 0.00055 0.00059 2.69916 R11 2.05906 0.00000 -0.00013 0.00016 0.00003 2.05909 R12 2.06336 -0.00004 0.00008 -0.00022 -0.00015 2.06322 R13 2.87690 -0.00005 -0.00001 -0.00007 -0.00008 2.87683 R14 2.05847 -0.00001 0.00002 -0.00007 -0.00005 2.05842 R15 2.05856 -0.00002 0.00002 -0.00008 -0.00005 2.05850 R16 2.06177 -0.00003 0.00004 -0.00011 -0.00007 2.06170 R17 2.05145 -0.00003 0.00001 -0.00007 -0.00006 2.05139 R18 2.05922 -0.00003 0.00003 -0.00010 -0.00007 2.05915 R19 2.05870 -0.00002 0.00003 -0.00007 -0.00004 2.05865 R20 2.45155 0.00022 0.00016 0.00017 0.00032 2.45188 R21 2.69202 -0.00028 -0.00009 -0.00058 -0.00066 2.69136 R22 1.81870 -0.00004 0.00011 -0.00011 0.00000 1.81870 A1 1.90685 0.00002 0.00008 0.00028 0.00036 1.90720 A2 1.88225 -0.00002 -0.00006 -0.00024 -0.00030 1.88195 A3 1.91470 0.00001 -0.00014 0.00012 -0.00002 1.91467 A4 1.89884 0.00001 0.00002 -0.00002 0.00000 1.89883 A5 1.94592 -0.00001 -0.00018 0.00007 -0.00011 1.94581 A6 1.91411 0.00000 0.00030 -0.00022 0.00008 1.91419 A7 1.94928 -0.00002 0.00000 -0.00013 -0.00013 1.94916 A8 1.94610 0.00003 -0.00007 0.00014 0.00008 1.94618 A9 1.78326 -0.00003 -0.00018 0.00010 -0.00008 1.78318 A10 1.98561 -0.00004 -0.00019 -0.00005 -0.00023 1.98538 A11 1.85076 0.00006 0.00012 0.00030 0.00041 1.85118 A12 1.93583 0.00000 0.00034 -0.00035 -0.00002 1.93582 A13 1.87868 0.00004 0.00024 0.00040 0.00063 1.87932 A14 2.00851 0.00000 0.00027 -0.00013 0.00014 2.00865 A15 1.92250 0.00001 0.00039 -0.00014 0.00025 1.92275 A16 1.91691 -0.00001 -0.00004 -0.00027 -0.00030 1.91661 A17 1.88079 -0.00001 -0.00015 -0.00019 -0.00034 1.88046 A18 1.85303 -0.00003 -0.00074 0.00030 -0.00044 1.85260 A19 1.89809 -0.00002 -0.00012 -0.00007 -0.00019 1.89791 A20 1.89458 0.00002 0.00037 -0.00009 0.00028 1.89486 A21 1.95635 -0.00004 -0.00053 0.00017 -0.00037 1.95598 A22 1.86330 0.00000 0.00000 -0.00001 -0.00002 1.86328 A23 1.92786 0.00004 0.00010 0.00022 0.00032 1.92818 A24 1.92094 0.00000 0.00021 -0.00022 -0.00001 1.92093 A25 1.93687 0.00001 -0.00023 0.00022 -0.00002 1.93686 A26 1.93328 -0.00003 0.00014 -0.00009 0.00005 1.93333 A27 1.93578 -0.00002 0.00010 -0.00029 -0.00019 1.93559 A28 1.88781 0.00001 -0.00003 0.00004 0.00001 1.88782 A29 1.88603 0.00001 0.00001 0.00017 0.00017 1.88620 A30 1.88212 0.00002 0.00002 -0.00003 -0.00001 1.88210 A31 1.95081 0.00000 -0.00032 0.00022 -0.00009 1.95071 A32 1.89445 0.00000 0.00005 -0.00002 0.00003 1.89447 A33 1.92651 -0.00001 0.00001 -0.00006 -0.00005 1.92646 A34 1.89944 0.00000 0.00009 -0.00003 0.00005 1.89949 A35 1.89544 0.00000 0.00013 -0.00016 -0.00004 1.89540 A36 1.89632 0.00001 0.00006 0.00005 0.00010 1.89643 A37 2.01117 0.00009 0.00020 -0.00008 0.00012 2.01129 A38 1.91492 -0.00021 -0.00026 -0.00004 -0.00030 1.91462 A39 1.78068 -0.00005 0.00028 -0.00017 0.00011 1.78080 D1 -1.24145 0.00001 -0.00043 0.00050 0.00007 -1.24139 D2 1.00170 -0.00004 -0.00074 0.00045 -0.00029 1.00141 D3 3.07031 -0.00003 -0.00047 0.00016 -0.00032 3.07000 D4 0.87323 0.00004 -0.00055 0.00097 0.00043 0.87366 D5 3.11639 -0.00001 -0.00085 0.00093 0.00007 3.11646 D6 -1.09819 -0.00001 -0.00059 0.00063 0.00004 -1.09814 D7 2.97745 0.00004 -0.00044 0.00085 0.00041 2.97786 D8 -1.06258 -0.00001 -0.00075 0.00080 0.00005 -1.06253 D9 1.00603 -0.00001 -0.00049 0.00051 0.00002 1.00606 D10 -1.11277 -0.00001 -0.00065 -0.00192 -0.00257 -1.11535 D11 3.02696 -0.00003 -0.00097 -0.00179 -0.00276 3.02420 D12 0.93340 0.00000 -0.00048 -0.00199 -0.00247 0.93092 D13 2.94841 0.00000 -0.00041 -0.00197 -0.00237 2.94603 D14 0.80496 -0.00002 -0.00072 -0.00184 -0.00256 0.80240 D15 -1.28861 0.00001 -0.00023 -0.00204 -0.00228 -1.29088 D16 0.81608 -0.00002 -0.00080 -0.00171 -0.00250 0.81358 D17 -1.32737 -0.00004 -0.00111 -0.00158 -0.00269 -1.33006 D18 2.86225 -0.00001 -0.00063 -0.00178 -0.00241 2.85985 D19 2.96959 0.00002 0.00044 0.00171 0.00215 2.97174 D20 -1.21854 0.00002 0.00039 0.00179 0.00217 -1.21637 D21 0.85802 0.00002 0.00049 0.00180 0.00229 0.86031 D22 -1.08994 -0.00002 0.00023 0.00161 0.00184 -1.08810 D23 1.00511 -0.00002 0.00017 0.00170 0.00187 1.00698 D24 3.08167 -0.00001 0.00028 0.00171 0.00199 3.08366 D25 0.99469 0.00003 0.00050 0.00171 0.00221 0.99690 D26 3.08974 0.00003 0.00044 0.00179 0.00224 3.09198 D27 -1.11689 0.00003 0.00055 0.00181 0.00235 -1.11453 D28 -2.74875 -0.00001 0.00004 -0.00137 -0.00133 -2.75008 D29 1.49087 0.00000 0.00008 -0.00139 -0.00131 1.48956 D30 -0.67287 0.00002 0.00002 -0.00131 -0.00129 -0.67416 D31 0.77688 0.00001 0.00095 -0.00077 0.00018 0.77706 D32 -1.24411 0.00002 0.00081 -0.00067 0.00015 -1.24396 D33 2.91356 0.00003 0.00064 -0.00044 0.00020 2.91376 D34 -1.34599 -0.00003 0.00048 -0.00100 -0.00052 -1.34651 D35 2.91620 -0.00003 0.00034 -0.00090 -0.00055 2.91565 D36 0.79069 -0.00001 0.00017 -0.00067 -0.00050 0.79019 D37 2.90832 0.00001 0.00107 -0.00081 0.00026 2.90859 D38 0.88733 0.00001 0.00093 -0.00070 0.00023 0.88756 D39 -1.23818 0.00002 0.00077 -0.00048 0.00029 -1.23790 D40 -1.70968 0.00000 0.00059 0.00069 0.00128 -1.70839 D41 0.33518 0.00004 0.00101 0.00098 0.00198 0.33717 D42 2.38825 0.00001 0.00051 0.00073 0.00124 2.38949 D43 0.99717 0.00000 0.00001 -0.00074 -0.00073 0.99644 D44 3.09439 0.00001 -0.00009 -0.00061 -0.00070 3.09369 D45 -1.09947 -0.00001 0.00009 -0.00090 -0.00081 -1.10027 D46 3.11683 -0.00001 -0.00044 -0.00056 -0.00100 3.11583 D47 -1.06914 -0.00001 -0.00053 -0.00043 -0.00097 -1.07010 D48 1.02020 -0.00002 -0.00035 -0.00072 -0.00108 1.01912 D49 -1.11318 0.00001 -0.00025 -0.00058 -0.00083 -1.11402 D50 0.98403 0.00001 -0.00035 -0.00045 -0.00080 0.98323 D51 3.07337 0.00000 -0.00017 -0.00074 -0.00091 3.07246 D52 1.93849 -0.00006 -0.00175 -0.00558 -0.00734 1.93115 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.010923 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-1.045081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145966 -1.842615 -0.476735 2 1 0 0.658685 -2.544072 0.199220 3 1 0 0.760712 -1.988240 -1.484799 4 1 0 2.212437 -2.062687 -0.473523 5 6 0 0.915489 -0.420430 0.007280 6 6 0 -0.554425 0.022392 -0.197342 7 1 0 -0.751147 0.032432 -1.270864 8 6 0 -0.910977 1.373219 0.404932 9 1 0 -0.118635 2.082523 0.167515 10 1 0 -0.930166 1.274959 1.492139 11 6 0 -2.253405 1.886775 -0.096765 12 1 0 -3.047696 1.171634 0.113440 13 1 0 -2.510049 2.830228 0.383478 14 1 0 -2.227218 2.056487 -1.174174 15 6 0 1.419323 -0.227000 1.421511 16 1 0 1.413710 0.819135 1.711314 17 1 0 0.772116 -0.783182 2.099101 18 1 0 2.435061 -0.608785 1.517884 19 8 0 1.718886 0.369979 -0.952697 20 8 0 2.079744 1.544755 -0.536610 21 8 0 -1.441624 -0.924973 0.398906 22 8 0 -1.928718 -1.819278 -0.596745 23 1 0 -1.496613 -2.644287 -0.354085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089219 0.000000 3 H 1.088954 1.776310 0.000000 4 H 1.088946 1.760244 1.770798 0.000000 5 C 1.519869 2.147707 2.169858 2.147151 0.000000 6 C 2.539221 2.866293 2.725761 3.475537 1.548744 7 H 2.783070 3.284378 2.532706 3.715926 2.148583 8 C 3.917899 4.225082 4.202979 4.725764 2.590613 9 H 4.173845 4.691546 4.480457 4.798707 2.712906 10 H 4.231555 4.333715 4.729662 4.987952 2.913004 11 C 5.060479 5.310393 5.101694 5.973603 3.921212 12 H 5.198154 5.248913 5.200303 6.202770 4.272326 13 H 5.995154 6.241628 6.116042 6.853973 4.737363 14 H 5.202671 5.601766 5.038257 6.096642 4.172236 15 C 2.507643 2.727890 3.461556 2.754983 1.513709 16 H 3.456032 3.763994 4.303823 3.703563 2.165289 17 H 2.810177 2.592904 3.781090 3.214041 2.127877 18 H 2.676305 2.939341 3.704382 2.475701 2.150931 19 O 2.334599 3.307965 2.600466 2.528056 1.480456 20 O 3.514229 4.390826 3.888568 3.610433 2.348033 21 O 2.881741 2.659445 3.086934 3.925262 2.442112 22 O 3.077113 2.802416 2.837292 4.150132 3.226629 23 H 2.764226 2.227442 2.608530 3.756272 3.300661 6 7 8 9 10 6 C 0.000000 7 H 1.091444 0.000000 8 C 1.521379 2.152102 0.000000 9 H 2.137094 2.582997 1.089626 0.000000 10 H 2.136458 3.034816 1.091807 1.750820 0.000000 11 C 2.524395 2.659675 1.522351 2.159954 2.156362 12 H 2.762923 2.913455 2.165912 3.067905 2.528917 13 H 3.470700 3.695707 2.163416 2.514868 2.478714 14 H 2.808911 2.506977 2.166315 2.499385 3.066326 15 C 2.564871 3.468015 3.004069 3.044950 2.789439 16 H 2.855052 3.768142 2.723566 2.515461 2.397826 17 H 2.771698 3.787112 3.217619 3.568855 2.738998 18 H 3.503914 4.282546 4.045117 3.948164 3.856671 19 O 2.420603 2.513211 3.125032 2.750302 3.716677 20 O 3.061296 3.292445 3.140117 2.370202 3.639804 21 O 1.428333 2.044874 2.358666 3.293762 2.509273 22 O 2.332371 2.295635 3.497311 4.368585 3.864562 23 H 2.832573 2.925924 4.130306 4.951123 4.369199 11 12 13 14 15 11 C 0.000000 12 H 1.089271 0.000000 13 H 1.089314 1.764347 0.000000 14 H 1.091007 1.764681 1.762086 0.000000 15 C 4.501348 4.860194 5.085678 5.024853 0.000000 16 H 4.225723 4.752011 4.604729 4.807643 1.085549 17 H 4.593939 4.728120 5.174234 5.270109 1.089653 18 H 5.551273 5.933211 6.129258 6.007304 1.089391 19 O 4.337324 4.949707 5.071694 4.297103 2.466371 20 O 4.368824 5.181933 4.854400 4.383866 2.722042 21 O 2.968266 2.656449 3.904268 3.461335 3.117355 22 O 3.753695 3.271395 4.787138 3.929896 4.221147 23 H 4.601029 4.145563 5.616171 4.827381 4.183145 16 17 18 19 20 16 H 0.000000 17 H 1.769022 0.000000 18 H 1.766219 1.770202 0.000000 19 O 2.718792 3.397003 2.752210 0.000000 20 O 2.454239 3.751820 2.997487 1.297477 0.000000 21 O 3.594058 2.794890 4.047317 3.673220 4.401678 22 O 4.843571 3.954185 4.997951 4.269023 5.233364 23 H 4.973042 3.824783 4.806829 4.447873 5.511054 21 22 23 21 O 0.000000 22 O 1.424206 0.000000 23 H 1.877781 0.962413 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 6 0 1.226938 -1.791411 -0.311011 2 1 0 0.757242 -2.471982 0.397937 3 1 0 0.859821 -2.006855 -1.313323 4 1 0 2.300614 -1.971181 -0.284457 5 6 0 0.938666 -0.354154 0.090474 6 6 0 -0.543786 0.021723 -0.153784 7 1 0 -0.727385 -0.035021 -1.228177 8 6 0 -0.956903 1.389644 0.368443 9 1 0 -0.188110 2.113668 0.100054 10 1 0 -0.986002 1.351099 1.459182 11 6 0 -2.310855 1.824384 -0.175034 12 1 0 -3.081044 1.092958 0.066493 13 1 0 -2.607740 2.782795 0.249127 14 1 0 -2.277495 1.935026 -1.259904 15 6 0 1.417481 -0.064112 1.496861 16 1 0 1.370056 0.995534 1.727765 17 1 0 0.782650 -0.605583 2.197677 18 1 0 2.445211 -0.401961 1.624925 19 8 0 1.724523 0.411190 -0.903722 20 8 0 2.037028 1.619804 -0.550112 21 8 0 -1.403128 -0.923485 0.485158 22 8 0 -1.844817 -1.889039 -0.464041 23 1 0 -1.385913 -2.682715 -0.171253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5320745 1.1263278 0.7991763 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 613.5723557628 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 = 613.5559414280 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000291 0.000094 -0.000201 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.179128138 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 6 -0.000026041 -0.000007681 -0.000029442 2 1 0.000031834 -0.000011518 0.000025298 3 1 0.000030613 0.000005274 0.000005374 4 1 0.000005425 -0.000005965 0.000002553 5 6 -0.000038046 0.000065588 -0.000066122 6 6 0.000025079 0.000055939 0.000017755 7 1 -0.000010384 -0.000011127 -0.000005239 8 6 -0.000013745 -0.000025579 -0.000017763 9 1 0.000006900 0.000001881 -0.000013593 10 1 -0.000004375 -0.000010398 0.000004260 11 6 -0.000006309 0.000001040 0.000007479 12 1 0.000003463 0.000002997 -0.000003658 13 1 0.000013784 -0.000004248 0.000005970 14 1 -0.000001444 0.000003384 0.000003221 15 6 0.000011365 0.000007514 0.000029752 16 1 0.000007495 -0.000011462 0.000011675 17 1 0.000004344 0.000003106 -0.000001828 18 1 0.000000593 0.000008283 -0.000007908 19 8 -0.000018803 -0.000102060 0.000008824 20 8 -0.000002341 0.000044521 0.000036042 21 8 -0.000023767 -0.000043739 -0.000085157 22 8 0.000049892 0.000020322 0.000105940 23 1 -0.000045534 0.000013930 -0.000033431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105940 RMS 0.000030403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074120 RMS 0.000022656 Search for a local minimum. Step number 18 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 10 12 11 13 14 15 16 17 18 DE= -8.97D-07 DEPred=-1.05D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 7.8717D-01 3.9797D-02 Trust test= 8.58D-01 RLast= 1.33D-02 DXMaxT set to 4.68D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00262 0.00302 0.00338 0.00383 0.00446 Eigenvalues --- 0.00558 0.00733 0.00990 0.03715 0.03882 Eigenvalues --- 0.04515 0.04879 0.04939 0.05490 0.05528 Eigenvalues --- 0.05578 0.05589 0.05793 0.05905 0.07394 Eigenvalues --- 0.07519 0.08137 0.08360 0.12050 0.15153 Eigenvalues --- 0.15818 0.15919 0.15982 0.16006 0.16024 Eigenvalues --- 0.16027 0.16103 0.16164 0.16339 0.16914 Eigenvalues --- 0.18093 0.19663 0.21923 0.24726 0.25760 Eigenvalues --- 0.27240 0.28989 0.29820 0.30673 0.32011 Eigenvalues --- 0.32537 0.32987 0.34020 0.34026 0.34139 Eigenvalues --- 0.34146 0.34219 0.34242 0.34289 0.34355 Eigenvalues --- 0.34510 0.34716 0.35413 0.36829 0.39016 Eigenvalues --- 0.47623 0.54633 0.58066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.25827137D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92986 0.10159 -0.07987 0.02990 0.01853 Iteration 1 RMS(Cart)= 0.00065590 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 0.00001 0.00003 -0.00003 0.00000 2.05833 R2 2.05782 -0.00002 0.00004 -0.00009 -0.00005 2.05777 R3 2.05781 0.00001 0.00003 -0.00003 0.00000 2.05781 R4 2.87214 0.00002 0.00001 -0.00004 -0.00003 2.87211 R5 2.92670 0.00001 0.00004 -0.00006 -0.00002 2.92668 R6 2.86049 0.00004 0.00004 0.00004 0.00007 2.86057 R7 2.79766 -0.00007 -0.00016 -0.00011 -0.00027 2.79739 R8 2.06253 0.00001 0.00005 -0.00007 -0.00002 2.06251 R9 2.87499 -0.00003 0.00005 -0.00026 -0.00021 2.87478 R10 2.69916 0.00001 0.00001 0.00008 0.00009 2.69925 R11 2.05909 0.00001 0.00004 -0.00004 0.00000 2.05910 R12 2.06322 0.00001 0.00001 -0.00003 -0.00002 2.06319 R13 2.87683 -0.00001 0.00001 -0.00010 -0.00008 2.87674 R14 2.05842 -0.00001 0.00002 -0.00005 -0.00003 2.05839 R15 2.05850 0.00000 0.00003 -0.00007 -0.00003 2.05847 R16 2.06170 0.00000 0.00002 -0.00005 -0.00003 2.06168 R17 2.05139 -0.00001 0.00002 -0.00007 -0.00005 2.05134 R18 2.05915 -0.00001 0.00001 -0.00005 -0.00004 2.05910 R19 2.05865 0.00000 0.00003 -0.00006 -0.00003 2.05862 R20 2.45188 0.00005 0.00020 -0.00007 0.00013 2.45201 R21 2.69136 -0.00007 -0.00008 -0.00028 -0.00036 2.69100 R22 1.81870 -0.00004 0.00009 -0.00017 -0.00008 1.81861 A1 1.90720 0.00001 0.00008 0.00023 0.00031 1.90751 A2 1.88195 -0.00002 0.00000 -0.00023 -0.00023 1.88172 A3 1.91467 0.00001 -0.00001 0.00007 0.00006 1.91473 A4 1.89883 -0.00001 -0.00005 -0.00008 -0.00013 1.89870 A5 1.94581 0.00001 0.00002 0.00005 0.00007 1.94589 A6 1.91419 -0.00001 -0.00003 -0.00006 -0.00009 1.91410 A7 1.94916 0.00005 -0.00006 0.00024 0.00018 1.94934 A8 1.94618 -0.00003 -0.00003 -0.00015 -0.00018 1.94600 A9 1.78318 -0.00001 0.00006 -0.00016 -0.00010 1.78308 A10 1.98538 -0.00001 -0.00005 0.00008 0.00003 1.98541 A11 1.85118 -0.00001 0.00001 0.00019 0.00021 1.85139 A12 1.93582 0.00000 0.00009 -0.00023 -0.00014 1.93568 A13 1.87932 0.00002 0.00002 0.00022 0.00025 1.87956 A14 2.00865 -0.00005 -0.00003 -0.00001 -0.00004 2.00862 A15 1.92275 0.00004 -0.00017 0.00015 -0.00002 1.92273 A16 1.91661 0.00002 -0.00005 0.00009 0.00004 1.91665 A17 1.88046 -0.00001 0.00004 -0.00020 -0.00017 1.88029 A18 1.85260 -0.00001 0.00020 -0.00027 -0.00008 1.85252 A19 1.89791 -0.00002 0.00003 -0.00012 -0.00009 1.89782 A20 1.89486 -0.00002 0.00003 -0.00008 -0.00005 1.89481 A21 1.95598 0.00005 0.00001 0.00010 0.00011 1.95609 A22 1.86328 0.00001 0.00001 0.00007 0.00008 1.86336 A23 1.92818 -0.00001 -0.00004 0.00005 0.00001 1.92819 A24 1.92093 -0.00001 -0.00005 -0.00002 -0.00007 1.92086 A25 1.93686 0.00001 0.00003 0.00000 0.00004 1.93690 A26 1.93333 -0.00002 -0.00004 -0.00012 -0.00016 1.93316 A27 1.93559 0.00001 0.00001 0.00001 0.00002 1.93561 A28 1.88782 0.00001 0.00000 0.00005 0.00004 1.88787 A29 1.88620 0.00000 0.00000 0.00005 0.00005 1.88625 A30 1.88210 0.00001 0.00000 0.00001 0.00001 1.88211 A31 1.95071 0.00002 -0.00002 0.00013 0.00012 1.95083 A32 1.89447 0.00000 -0.00001 0.00004 0.00002 1.89450 A33 1.92646 -0.00001 -0.00002 -0.00010 -0.00012 1.92634 A34 1.89949 -0.00001 0.00003 -0.00002 0.00001 1.89951 A35 1.89540 -0.00001 -0.00002 -0.00006 -0.00008 1.89532 A36 1.89643 0.00000 0.00004 0.00001 0.00005 1.89648 A37 2.01129 -0.00006 -0.00011 -0.00012 -0.00023 2.01106 A38 1.91462 0.00007 0.00007 0.00005 0.00012 1.91475 A39 1.78080 0.00007 0.00012 0.00023 0.00035 1.78115 D1 -1.24139 -0.00002 0.00012 -0.00061 -0.00049 -1.24187 D2 1.00141 -0.00001 -0.00003 -0.00042 -0.00044 1.00097 D3 3.07000 -0.00003 0.00009 -0.00084 -0.00075 3.06925 D4 0.87366 0.00001 0.00022 -0.00023 -0.00001 0.87365 D5 3.11646 0.00002 0.00007 -0.00004 0.00004 3.11649 D6 -1.09814 0.00000 0.00019 -0.00046 -0.00027 -1.09841 D7 2.97786 0.00000 0.00014 -0.00033 -0.00019 2.97767 D8 -1.06253 0.00001 0.00000 -0.00014 -0.00014 -1.06267 D9 1.00606 -0.00001 0.00012 -0.00057 -0.00045 1.00561 D10 -1.11535 -0.00001 0.00004 0.00005 0.00009 -1.11526 D11 3.02420 -0.00001 0.00010 -0.00023 -0.00013 3.02408 D12 0.93092 0.00001 0.00000 0.00002 0.00002 0.93094 D13 2.94603 0.00000 0.00017 -0.00002 0.00015 2.94618 D14 0.80240 0.00000 0.00024 -0.00030 -0.00006 0.80233 D15 -1.29088 0.00001 0.00014 -0.00006 0.00008 -1.29080 D16 0.81358 0.00000 0.00008 0.00008 0.00016 0.81374 D17 -1.33006 0.00000 0.00015 -0.00020 -0.00005 -1.33011 D18 2.85985 0.00002 0.00005 0.00004 0.00009 2.85994 D19 2.97174 -0.00002 -0.00013 0.00047 0.00034 2.97208 D20 -1.21637 -0.00002 -0.00010 0.00055 0.00045 -1.21592 D21 0.86031 -0.00002 -0.00008 0.00053 0.00045 0.86076 D22 -1.08810 0.00001 -0.00028 0.00074 0.00047 -1.08763 D23 1.00698 0.00002 -0.00026 0.00083 0.00057 1.00756 D24 3.08366 0.00002 -0.00023 0.00080 0.00057 3.08423 D25 0.99690 0.00000 -0.00023 0.00089 0.00066 0.99756 D26 3.09198 0.00001 -0.00021 0.00097 0.00076 3.09274 D27 -1.11453 0.00001 -0.00018 0.00094 0.00076 -1.11377 D28 -2.75008 0.00003 -0.00025 -0.00014 -0.00039 -2.75047 D29 1.48956 -0.00003 -0.00022 -0.00041 -0.00063 1.48893 D30 -0.67416 -0.00001 -0.00022 -0.00050 -0.00072 -0.67489 D31 0.77706 -0.00001 0.00032 0.00030 0.00062 0.77768 D32 -1.24396 0.00000 0.00027 0.00033 0.00060 -1.24336 D33 2.91376 0.00000 0.00030 0.00034 0.00065 2.91441 D34 -1.34651 -0.00001 0.00035 -0.00005 0.00030 -1.34622 D35 2.91565 0.00000 0.00030 -0.00003 0.00028 2.91592 D36 0.79019 0.00000 0.00033 -0.00001 0.00032 0.79051 D37 2.90859 0.00001 0.00022 0.00029 0.00051 2.90910 D38 0.88756 0.00001 0.00018 0.00032 0.00049 0.88806 D39 -1.23790 0.00001 0.00021 0.00033 0.00054 -1.23736 D40 -1.70839 -0.00005 -0.00080 -0.00022 -0.00102 -1.70941 D41 0.33717 -0.00001 -0.00084 0.00001 -0.00083 0.33634 D42 2.38949 -0.00001 -0.00078 -0.00012 -0.00091 2.38859 D43 0.99644 0.00000 0.00005 -0.00048 -0.00044 0.99600 D44 3.09369 0.00000 0.00003 -0.00050 -0.00046 3.09323 D45 -1.10027 -0.00001 0.00001 -0.00055 -0.00054 -1.10081 D46 3.11583 0.00000 0.00007 -0.00053 -0.00046 3.11537 D47 -1.07010 0.00000 0.00006 -0.00055 -0.00049 -1.07059 D48 1.01912 0.00000 0.00004 -0.00061 -0.00057 1.01856 D49 -1.11402 0.00000 0.00003 -0.00043 -0.00040 -1.11442 D50 0.98323 0.00000 0.00002 -0.00045 -0.00043 0.98280 D51 3.07246 0.00000 0.00000 -0.00051 -0.00051 3.07195 D52 1.93115 0.00002 0.00051 0.00088 0.00139 1.93253 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004409 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-1.736963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146366 -1.842628 -0.476523 2 1 0 0.659480 -2.544114 0.199685 3 1 0 0.761358 -1.988538 -1.484609 4 1 0 2.212896 -2.062407 -0.473214 5 6 0 0.915609 -0.420408 0.007215 6 6 0 -0.554249 0.022440 -0.197659 7 1 0 -0.751101 0.032355 -1.271147 8 6 0 -0.910799 1.373178 0.404533 9 1 0 -0.118642 2.082537 0.166660 10 1 0 -0.929545 1.275006 1.491744 11 6 0 -2.253486 1.886517 -0.096560 12 1 0 -3.047537 1.171144 0.113671 13 1 0 -2.510079 2.829725 0.384152 14 1 0 -2.227688 2.056661 -1.173894 15 6 0 1.419287 -0.226928 1.421537 16 1 0 1.413283 0.819119 1.711560 17 1 0 0.772350 -0.783510 2.099019 18 1 0 2.435197 -0.608248 1.517779 19 8 0 1.719357 0.369720 -0.952483 20 8 0 2.079549 1.544768 -0.536371 21 8 0 -1.441569 -0.924861 0.398628 22 8 0 -1.929637 -1.818415 -0.596944 23 1 0 -1.498946 -2.644145 -0.354395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089219 0.000000 3 H 1.088926 1.776482 0.000000 4 H 1.088944 1.760096 1.770689 0.000000 5 C 1.519855 2.147737 2.169876 2.147074 0.000000 6 C 2.539357 2.866744 2.726003 3.475573 1.548732 7 H 2.783409 3.285008 2.533200 3.716181 2.148749 8 C 3.917856 4.225271 4.203106 4.725585 2.590478 9 H 4.173828 4.691744 4.480484 4.798548 2.712900 10 H 4.231208 4.333601 4.729540 4.987416 2.912533 11 C 5.060621 5.310709 5.102158 5.973645 3.921203 12 H 5.198073 5.249049 5.200554 6.202615 4.272106 13 H 5.995101 6.241657 6.116390 6.853796 4.737171 14 H 5.203366 5.602641 5.039303 6.097250 4.172673 15 C 2.507509 2.727560 3.461477 2.754792 1.513748 16 H 3.455987 3.763685 4.303886 3.703486 2.165387 17 H 2.809810 2.592285 3.780821 3.213586 2.127913 18 H 2.676195 2.939068 3.704223 2.475490 2.150869 19 O 2.334382 3.307758 2.600443 2.527552 1.480315 20 O 3.514095 4.390596 3.888577 3.610192 2.347799 21 O 2.881942 2.660069 3.087211 3.925459 2.442122 22 O 3.078455 2.804422 2.838722 4.151556 3.227206 23 H 2.766771 2.230653 2.610781 3.759030 3.302400 6 7 8 9 10 6 C 0.000000 7 H 1.091433 0.000000 8 C 1.521268 2.152025 0.000000 9 H 2.136932 2.582738 1.089627 0.000000 10 H 2.136317 3.034731 1.091796 1.750862 0.000000 11 C 2.524364 2.659837 1.522307 2.159923 2.156264 12 H 2.762776 2.913448 2.165887 3.067877 2.528985 13 H 3.470537 3.695849 2.163248 2.514869 2.478306 14 H 2.809179 2.507505 2.166281 2.499165 3.066233 15 C 2.564921 3.468192 3.003986 3.045253 2.788861 16 H 2.854995 3.768301 2.723355 2.515897 2.396872 17 H 2.772029 3.787421 3.218008 3.569608 2.739109 18 H 3.503895 4.282636 4.044880 3.948156 3.856010 19 O 2.420671 2.513668 3.125083 2.750356 3.716244 20 O 3.060898 3.292395 3.139574 2.369702 3.638773 21 O 1.428381 2.044787 2.358545 3.293688 2.509280 22 O 2.332353 2.295397 3.496749 4.368091 3.864202 23 H 2.833319 2.926322 4.130469 4.951591 4.369461 11 12 13 14 15 11 C 0.000000 12 H 1.089253 0.000000 13 H 1.089295 1.764345 0.000000 14 H 1.090992 1.764686 1.762066 0.000000 15 C 4.501169 4.859797 5.085195 5.025083 0.000000 16 H 4.225380 4.751430 4.604055 4.807705 1.085524 17 H 4.594050 4.727982 5.174029 5.270555 1.089630 18 H 5.551008 5.932801 6.128664 6.007440 1.089376 19 O 4.337829 4.949974 5.072115 4.298134 2.466171 20 O 4.368686 5.181617 4.854190 4.384148 2.721811 21 O 2.967872 2.655856 3.903696 3.461254 3.117362 22 O 3.752571 3.269883 4.785882 3.929112 4.221657 23 H 4.600294 4.144110 5.615255 4.827030 4.184849 16 17 18 19 20 16 H 0.000000 17 H 1.768993 0.000000 18 H 1.766135 1.770202 0.000000 19 O 2.718964 3.396826 2.751552 0.000000 20 O 2.454317 3.751657 2.996914 1.297546 0.000000 21 O 3.593805 2.795129 4.047475 3.673267 4.401313 22 O 4.843645 3.954742 4.998833 4.269603 5.233378 23 H 4.974278 3.826224 4.809095 4.449558 5.512326 21 22 23 21 O 0.000000 22 O 1.424013 0.000000 23 H 1.877837 0.962369 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 6 0 1.227212 -1.791533 -0.310793 2 1 0 0.757944 -2.472039 0.398501 3 1 0 0.860235 -2.007290 -1.313059 4 1 0 2.300928 -1.971061 -0.284257 5 6 0 0.938781 -0.354228 0.090358 6 6 0 -0.543617 0.021730 -0.154020 7 1 0 -0.727455 -0.035193 -1.228352 8 6 0 -0.956599 1.389611 0.368094 9 1 0 -0.187975 2.113599 0.099124 10 1 0 -0.985148 1.351233 1.458842 11 6 0 -2.310842 1.824201 -0.174655 12 1 0 -3.080797 1.092608 0.067033 13 1 0 -2.607577 2.782434 0.249963 14 1 0 -2.277993 1.935200 -1.259489 15 6 0 1.417598 -0.064082 1.496766 16 1 0 1.369865 0.995489 1.727835 17 1 0 0.783096 -0.605875 2.197595 18 1 0 2.445479 -0.401518 1.624588 19 8 0 1.724937 0.410765 -0.903664 20 8 0 2.036867 1.619629 -0.550153 21 8 0 -1.403069 -0.923333 0.485098 22 8 0 -1.845909 -1.888200 -0.463975 23 1 0 -1.388404 -2.682661 -0.171273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5324519 1.1261612 0.7991576 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 613.5786907888 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 = 613.5622768721 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000025 0.000053 Ang= 0.01 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) = -537.179128274 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 6 -0.000022399 -0.000029465 -0.000001448 2 1 -0.000007964 -0.000008239 -0.000002326 3 1 0.000000122 -0.000006316 -0.000001006 4 1 0.000013729 0.000002901 -0.000001444 5 6 -0.000017055 0.000025658 -0.000042902 6 6 -0.000010195 -0.000000516 0.000011506 7 1 0.000014144 -0.000011062 -0.000016330 8 6 0.000000391 0.000008569 -0.000004932 9 1 0.000001645 0.000009817 0.000000207 10 1 -0.000000145 -0.000004869 0.000011811 11 6 -0.000001317 0.000011967 0.000002027 12 1 -0.000004423 -0.000002187 -0.000000903 13 1 -0.000000072 0.000007699 0.000004592 14 1 -0.000004823 0.000001825 -0.000007501 15 6 0.000004833 0.000004740 0.000019735 16 1 0.000002399 0.000002970 0.000009892 17 1 -0.000002925 -0.000003325 0.000007870 18 1 0.000006994 -0.000002554 -0.000003159 19 8 -0.000007976 -0.000004203 0.000019654 20 8 0.000003306 0.000013476 -0.000006566 21 8 0.000027549 -0.000009939 0.000011271 22 8 -0.000012916 -0.000000974 -0.000014709 23 1 0.000017097 -0.000005973 0.000004659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042902 RMS 0.000011533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042277 RMS 0.000012041 Search for a local minimum. Step number 19 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 10 12 11 13 14 15 16 17 18 19 DE= -1.36D-07 DEPred=-1.74D-07 R= 7.84D-01 Trust test= 7.84D-01 RLast= 3.91D-03 DXMaxT set to 4.68D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00245 0.00294 0.00335 0.00387 0.00425 Eigenvalues --- 0.00594 0.00734 0.01015 0.03707 0.03926 Eigenvalues --- 0.04368 0.04881 0.05015 0.05466 0.05525 Eigenvalues --- 0.05531 0.05583 0.05785 0.05910 0.07379 Eigenvalues --- 0.07902 0.08337 0.08586 0.12133 0.15503 Eigenvalues --- 0.15674 0.15852 0.15965 0.16000 0.16012 Eigenvalues --- 0.16027 0.16108 0.16160 0.16290 0.16878 Eigenvalues --- 0.18988 0.20292 0.21601 0.25090 0.26026 Eigenvalues --- 0.29011 0.29653 0.30555 0.31656 0.31817 Eigenvalues --- 0.32912 0.33886 0.34020 0.34063 0.34143 Eigenvalues --- 0.34170 0.34204 0.34238 0.34248 0.34405 Eigenvalues --- 0.34481 0.34893 0.35549 0.36318 0.38669 Eigenvalues --- 0.47898 0.54790 0.59141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.36768143D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77591 0.25130 -0.02697 -0.02620 0.02597 Iteration 1 RMS(Cart)= 0.00046876 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 0.00001 0.00002 0.00001 0.00003 2.05836 R2 2.05777 0.00000 0.00002 -0.00001 0.00001 2.05778 R3 2.05781 0.00001 0.00001 0.00003 0.00004 2.05785 R4 2.87211 0.00004 0.00003 0.00008 0.00011 2.87222 R5 2.92668 -0.00002 0.00000 -0.00003 -0.00003 2.92665 R6 2.86057 0.00004 0.00002 0.00011 0.00013 2.86070 R7 2.79739 -0.00001 0.00002 -0.00007 -0.00005 2.79734 R8 2.06251 0.00001 0.00002 0.00003 0.00004 2.06255 R9 2.87478 0.00003 0.00005 0.00001 0.00005 2.87483 R10 2.69925 -0.00001 -0.00002 0.00003 0.00001 2.69926 R11 2.05910 0.00001 0.00002 0.00000 0.00003 2.05912 R12 2.06319 0.00001 0.00001 0.00003 0.00004 2.06323 R13 2.87674 0.00002 0.00002 0.00002 0.00004 2.87679 R14 2.05839 0.00000 0.00002 0.00000 0.00002 2.05841 R15 2.05847 0.00001 0.00002 0.00001 0.00003 2.05850 R16 2.06168 0.00001 0.00001 0.00001 0.00003 2.06170 R17 2.05134 0.00001 0.00002 -0.00001 0.00001 2.05136 R18 2.05910 0.00001 0.00001 0.00001 0.00002 2.05913 R19 2.05862 0.00001 0.00001 0.00001 0.00002 2.05865 R20 2.45201 0.00001 0.00004 0.00002 0.00006 2.45206 R21 2.69100 0.00001 0.00004 -0.00010 -0.00005 2.69094 R22 1.81861 0.00001 0.00004 -0.00001 0.00003 1.81865 A1 1.90751 -0.00001 -0.00004 0.00007 0.00002 1.90753 A2 1.88172 0.00000 0.00004 -0.00005 -0.00001 1.88170 A3 1.91473 0.00001 0.00000 0.00004 0.00004 1.91477 A4 1.89870 0.00000 0.00001 -0.00007 -0.00006 1.89864 A5 1.94589 0.00001 0.00001 0.00003 0.00004 1.94593 A6 1.91410 -0.00001 -0.00002 -0.00002 -0.00004 1.91406 A7 1.94934 -0.00002 -0.00005 -0.00003 -0.00008 1.94926 A8 1.94600 0.00000 0.00003 -0.00013 -0.00009 1.94590 A9 1.78308 0.00001 0.00006 0.00000 0.00006 1.78314 A10 1.98541 0.00001 -0.00006 0.00011 0.00005 1.98546 A11 1.85139 0.00000 -0.00004 0.00010 0.00006 1.85145 A12 1.93568 0.00000 0.00006 -0.00004 0.00002 1.93570 A13 1.87956 -0.00001 -0.00003 -0.00004 -0.00008 1.87948 A14 2.00862 0.00001 -0.00006 0.00010 0.00004 2.00865 A15 1.92273 -0.00004 -0.00001 -0.00029 -0.00029 1.92243 A16 1.91665 0.00000 0.00000 0.00014 0.00014 1.91679 A17 1.88029 0.00001 0.00006 -0.00004 0.00002 1.88031 A18 1.85252 0.00003 0.00005 0.00013 0.00018 1.85269 A19 1.89782 0.00000 0.00005 -0.00005 0.00000 1.89782 A20 1.89481 -0.00001 -0.00002 -0.00003 -0.00005 1.89476 A21 1.95609 0.00003 -0.00002 0.00016 0.00014 1.95623 A22 1.86336 0.00001 -0.00001 0.00001 0.00000 1.86337 A23 1.92819 -0.00002 0.00002 -0.00009 -0.00007 1.92812 A24 1.92086 -0.00001 -0.00002 -0.00001 -0.00003 1.92084 A25 1.93690 0.00000 0.00002 0.00001 0.00002 1.93692 A26 1.93316 0.00000 0.00001 -0.00007 -0.00006 1.93310 A27 1.93561 0.00001 -0.00001 0.00006 0.00006 1.93567 A28 1.88787 0.00000 -0.00001 0.00001 0.00000 1.88787 A29 1.88625 0.00000 -0.00001 -0.00001 -0.00002 1.88623 A30 1.88211 0.00000 0.00000 0.00000 0.00000 1.88211 A31 1.95083 0.00001 -0.00001 0.00011 0.00010 1.95093 A32 1.89450 0.00000 -0.00001 0.00004 0.00003 1.89453 A33 1.92634 -0.00001 0.00002 -0.00010 -0.00007 1.92627 A34 1.89951 -0.00001 -0.00001 -0.00001 -0.00002 1.89949 A35 1.89532 0.00000 0.00001 -0.00005 -0.00004 1.89528 A36 1.89648 0.00000 0.00000 0.00000 0.00000 1.89647 A37 2.01106 0.00002 0.00006 0.00000 0.00006 2.01112 A38 1.91475 -0.00001 0.00002 -0.00002 0.00000 1.91474 A39 1.78115 -0.00002 -0.00006 0.00013 0.00006 1.78121 D1 -1.24187 0.00000 0.00006 0.00011 0.00016 -1.24171 D2 1.00097 0.00000 -0.00003 0.00012 0.00009 1.00106 D3 3.06925 0.00000 0.00008 0.00001 0.00009 3.06934 D4 0.87365 0.00000 0.00001 0.00024 0.00025 0.87390 D5 3.11649 0.00000 -0.00008 0.00025 0.00017 3.11666 D6 -1.09841 0.00000 0.00004 0.00014 0.00018 -1.09823 D7 2.97767 0.00000 0.00002 0.00016 0.00018 2.97785 D8 -1.06267 0.00000 -0.00007 0.00017 0.00010 -1.06257 D9 1.00561 0.00000 0.00005 0.00006 0.00011 1.00571 D10 -1.11526 0.00000 -0.00026 0.00020 -0.00006 -1.11532 D11 3.02408 0.00000 -0.00019 -0.00001 -0.00020 3.02387 D12 0.93094 -0.00002 -0.00021 -0.00003 -0.00024 0.93070 D13 2.94618 0.00001 -0.00022 0.00032 0.00010 2.94628 D14 0.80233 0.00001 -0.00015 0.00010 -0.00005 0.80229 D15 -1.29080 -0.00001 -0.00017 0.00009 -0.00008 -1.29088 D16 0.81374 0.00001 -0.00023 0.00024 0.00001 0.81375 D17 -1.33011 0.00000 -0.00016 0.00003 -0.00014 -1.33025 D18 2.85994 -0.00001 -0.00018 0.00001 -0.00018 2.85976 D19 2.97208 0.00001 -0.00005 0.00029 0.00024 2.97232 D20 -1.21592 0.00001 -0.00008 0.00038 0.00030 -1.21562 D21 0.86076 0.00001 -0.00007 0.00035 0.00028 0.86103 D22 -1.08763 -0.00001 -0.00014 0.00023 0.00009 -1.08754 D23 1.00756 0.00000 -0.00016 0.00031 0.00015 1.00771 D24 3.08423 -0.00001 -0.00016 0.00028 0.00012 3.08435 D25 0.99756 0.00000 -0.00018 0.00039 0.00021 0.99777 D26 3.09274 0.00000 -0.00020 0.00048 0.00027 3.09301 D27 -1.11377 0.00000 -0.00020 0.00045 0.00025 -1.11352 D28 -2.75047 -0.00001 -0.00008 -0.00059 -0.00067 -2.75114 D29 1.48893 0.00000 -0.00004 -0.00059 -0.00063 1.48830 D30 -0.67489 -0.00001 0.00001 -0.00075 -0.00074 -0.67563 D31 0.77768 0.00001 0.00002 0.00010 0.00012 0.77781 D32 -1.24336 0.00001 0.00002 0.00013 0.00015 -1.24321 D33 2.91441 0.00000 0.00007 0.00006 0.00013 2.91454 D34 -1.34622 0.00001 0.00011 -0.00002 0.00009 -1.34613 D35 2.91592 0.00001 0.00011 0.00001 0.00012 2.91604 D36 0.79051 0.00001 0.00016 -0.00006 0.00010 0.79061 D37 2.90910 -0.00002 0.00001 -0.00011 -0.00010 2.90900 D38 0.88806 -0.00002 0.00001 -0.00008 -0.00007 0.88799 D39 -1.23736 -0.00002 0.00006 -0.00015 -0.00009 -1.23745 D40 -1.70941 0.00002 0.00015 -0.00078 -0.00064 -1.71005 D41 0.33634 -0.00001 0.00014 -0.00102 -0.00088 0.33546 D42 2.38859 0.00001 0.00019 -0.00081 -0.00062 2.38796 D43 0.99600 0.00000 -0.00002 0.00002 0.00000 0.99601 D44 3.09323 0.00000 -0.00001 -0.00001 -0.00002 3.09321 D45 -1.10081 0.00000 -0.00001 -0.00002 -0.00003 -1.10084 D46 3.11537 0.00000 0.00005 0.00000 0.00005 3.11542 D47 -1.07059 0.00000 0.00006 -0.00003 0.00003 -1.07056 D48 1.01856 0.00000 0.00005 -0.00003 0.00002 1.01858 D49 -1.11442 0.00000 0.00004 -0.00004 0.00000 -1.11442 D50 0.98280 0.00000 0.00004 -0.00007 -0.00003 0.98278 D51 3.07195 0.00000 0.00004 -0.00008 -0.00003 3.07192 D52 1.93253 -0.00002 -0.00035 -0.00156 -0.00191 1.93062 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003123 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-4.918088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146159 -1.842832 -0.476219 2 1 0 0.659105 -2.544157 0.200060 3 1 0 0.761297 -1.988880 -1.484347 4 1 0 2.212681 -2.062760 -0.472754 5 6 0 0.915594 -0.420429 0.007257 6 6 0 -0.554237 0.022433 -0.197654 7 1 0 -0.751039 0.032147 -1.271178 8 6 0 -0.910837 1.373216 0.404478 9 1 0 -0.118733 2.082618 0.166492 10 1 0 -0.929458 1.275070 1.491715 11 6 0 -2.253596 1.886611 -0.096433 12 1 0 -3.047668 1.171281 0.113912 13 1 0 -2.510035 2.829834 0.384363 14 1 0 -2.227996 2.056791 -1.173781 15 6 0 1.419359 -0.226870 1.421611 16 1 0 1.413357 0.819165 1.711698 17 1 0 0.772534 -0.783508 2.099175 18 1 0 2.435317 -0.608132 1.517727 19 8 0 1.719410 0.369459 -0.952542 20 8 0 2.079105 1.544880 -0.536959 21 8 0 -1.441262 -0.925091 0.398731 22 8 0 -1.929887 -1.818207 -0.596922 23 1 0 -1.497714 -2.643672 -0.356048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089235 0.000000 3 H 1.088931 1.776514 0.000000 4 H 1.088967 1.760118 1.770676 0.000000 5 C 1.519914 2.147832 2.169960 2.147113 0.000000 6 C 2.539323 2.866664 2.726094 3.475564 1.548715 7 H 2.783319 3.284873 2.533210 3.716147 2.148694 8 C 3.917885 4.225200 4.203259 4.725657 2.590521 9 H 4.173989 4.691823 4.480716 4.798779 2.713011 10 H 4.231107 4.333406 4.729584 4.987312 2.912482 11 C 5.060762 5.310691 5.102481 5.973841 3.921345 12 H 5.198204 5.249007 5.200891 6.202779 4.272278 13 H 5.995179 6.241570 6.116674 6.853916 4.737230 14 H 5.203708 5.602813 5.039820 6.097684 4.172964 15 C 2.507534 2.727634 3.461548 2.754717 1.513817 16 H 3.456096 3.763759 4.304068 3.703544 2.165521 17 H 2.809701 2.592178 3.780830 3.213304 2.128008 18 H 2.676235 2.939280 3.704222 2.475384 2.150886 19 O 2.334466 3.307853 2.600492 2.527687 1.480289 20 O 3.514352 4.390879 3.888653 3.610683 2.347843 21 O 2.881412 2.659396 3.086890 3.924929 2.441865 22 O 3.078512 2.804472 2.838859 4.151637 3.227317 23 H 2.765114 2.229581 2.608628 3.757407 3.301342 6 7 8 9 10 6 C 0.000000 7 H 1.091457 0.000000 8 C 1.521296 2.152167 0.000000 9 H 2.136967 2.582854 1.089642 0.000000 10 H 2.136319 3.034842 1.091816 1.750893 0.000000 11 C 2.524525 2.660214 1.522330 2.159905 2.156278 12 H 2.762992 2.913865 2.165930 3.067893 2.529017 13 H 3.470647 3.696205 2.163233 2.514782 2.478254 14 H 2.809431 2.508002 2.166352 2.499198 3.066293 15 C 2.565006 3.468260 3.004106 3.045453 2.788850 16 H 2.855142 3.768495 2.723541 2.516202 2.396878 17 H 2.772235 3.787591 3.218260 3.569916 2.739258 18 H 3.503938 4.282617 4.044974 3.948309 3.856013 19 O 2.420693 2.513648 3.125257 2.750621 3.716318 20 O 3.060632 3.291984 3.139352 2.369493 3.638649 21 O 1.428387 2.044825 2.358728 3.293833 2.509436 22 O 2.332334 2.295237 3.496634 4.368011 3.864146 23 H 2.832553 2.924893 4.130159 4.951006 4.369632 11 12 13 14 15 11 C 0.000000 12 H 1.089262 0.000000 13 H 1.089310 1.764367 0.000000 14 H 1.091006 1.764694 1.762087 0.000000 15 C 4.501317 4.859963 5.085220 5.025372 0.000000 16 H 4.225556 4.751594 4.604087 4.808030 1.085530 17 H 4.594311 4.728257 5.174175 5.270932 1.089643 18 H 5.551140 5.932970 6.128673 6.007705 1.089389 19 O 4.338139 4.950281 5.072373 4.298610 2.466220 20 O 4.368426 5.181411 4.853880 4.383916 2.722198 21 O 2.968290 2.656396 3.904094 3.461700 3.117202 22 O 3.752460 3.269826 4.785790 3.929026 4.221881 23 H 4.600242 4.144526 5.615361 4.826630 4.184533 16 17 18 19 20 16 H 0.000000 17 H 1.768998 0.000000 18 H 1.766127 1.770222 0.000000 19 O 2.719205 3.396893 2.751443 0.000000 20 O 2.454861 3.752029 2.997346 1.297577 0.000000 21 O 3.593767 2.795076 4.047280 3.673097 4.401052 22 O 4.843835 3.955076 4.999103 4.269627 5.233161 23 H 4.974047 3.826533 4.808658 4.447994 5.510929 21 22 23 21 O 0.000000 22 O 1.423986 0.000000 23 H 1.877871 0.962386 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 6 0 1.227514 -1.791375 -0.310570 2 1 0 0.758238 -2.471887 0.398736 3 1 0 0.860755 -2.007295 -1.312885 4 1 0 2.301270 -1.970771 -0.283869 5 6 0 0.938901 -0.353994 0.090402 6 6 0 -0.543563 0.021615 -0.154006 7 1 0 -0.727317 -0.035485 -1.228367 8 6 0 -0.956950 1.389397 0.368131 9 1 0 -0.188561 2.113633 0.099100 10 1 0 -0.985378 1.350973 1.458900 11 6 0 -2.311374 1.823740 -0.174428 12 1 0 -3.081170 1.091985 0.067317 13 1 0 -2.608205 2.781896 0.250335 14 1 0 -2.278741 1.934845 -1.259271 15 6 0 1.417713 -0.063734 1.496863 16 1 0 1.369708 0.995802 1.728064 17 1 0 0.783455 -0.605781 2.197736 18 1 0 2.445726 -0.400863 1.624545 19 8 0 1.724950 0.411021 -0.903648 20 8 0 2.036066 1.620266 -0.550609 21 8 0 -1.402480 -0.923915 0.485155 22 8 0 -1.845635 -1.888421 -0.464096 23 1 0 -1.386439 -2.682558 -0.173112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5323119 1.1262031 0.7991722 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 613.5746255639 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 = 613.5582111843 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000020 -0.000125 Ang= -0.01 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) = -537.179128320 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 6 0.000005085 -0.000010056 0.000001359 2 1 0.000000037 0.000002878 -0.000001381 3 1 0.000000292 0.000000232 -0.000002190 4 1 -0.000001178 0.000002445 -0.000002743 5 6 -0.000005375 0.000026709 -0.000015771 6 6 -0.000001066 0.000003734 0.000009688 7 1 0.000005711 -0.000001095 0.000003781 8 6 0.000003264 0.000005174 -0.000003696 9 1 -0.000001757 -0.000001101 0.000003951 10 1 -0.000000054 -0.000002733 -0.000001138 11 6 0.000000665 0.000001861 0.000000031 12 1 -0.000000372 0.000000225 -0.000000503 13 1 -0.000000040 -0.000000945 -0.000000216 14 1 -0.000000490 -0.000001380 0.000002241 15 6 0.000008565 -0.000000612 -0.000000800 16 1 -0.000002092 0.000003618 -0.000001145 17 1 0.000000697 0.000001131 -0.000000722 18 1 -0.000000785 -0.000001831 -0.000001722 19 8 0.000006363 0.000002395 0.000014664 20 8 -0.000007527 -0.000018592 0.000001301 21 8 0.000000655 0.000002609 0.000000870 22 8 -0.000009824 -0.000016479 -0.000008247 23 1 -0.000000773 0.000001811 0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026709 RMS 0.000006163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027536 RMS 0.000005085 Search for a local minimum. Step number 20 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 10 12 11 13 14 15 16 17 18 19 20 DE= -4.58D-08 DEPred=-4.92D-08 R= 9.31D-01 Trust test= 9.31D-01 RLast= 2.81D-03 DXMaxT set to 4.68D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00287 0.00317 0.00327 0.00392 0.00419 Eigenvalues --- 0.00615 0.00731 0.01011 0.03712 0.03967 Eigenvalues --- 0.04362 0.04884 0.05012 0.05409 0.05504 Eigenvalues --- 0.05533 0.05583 0.05799 0.05905 0.07281 Eigenvalues --- 0.07499 0.08332 0.08604 0.12090 0.15540 Eigenvalues --- 0.15615 0.15831 0.15970 0.16009 0.16021 Eigenvalues --- 0.16047 0.16137 0.16169 0.16271 0.17293 Eigenvalues --- 0.19357 0.20456 0.21611 0.24523 0.26000 Eigenvalues --- 0.28999 0.29610 0.30382 0.31608 0.32291 Eigenvalues --- 0.33193 0.33844 0.34023 0.34040 0.34139 Eigenvalues --- 0.34173 0.34220 0.34247 0.34309 0.34394 Eigenvalues --- 0.34582 0.34718 0.35407 0.36790 0.38865 Eigenvalues --- 0.48280 0.55419 0.58915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.83378 0.14091 0.00623 0.00761 0.01147 Iteration 1 RMS(Cart)= 0.00024928 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 0.00000 0.00000 0.00000 0.00000 2.05835 R2 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R3 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R4 2.87222 0.00001 0.00000 0.00002 0.00002 2.87224 R5 2.92665 0.00000 0.00002 -0.00004 -0.00002 2.92663 R6 2.86070 0.00000 -0.00001 0.00001 0.00000 2.86070 R7 2.79734 -0.00002 0.00000 -0.00005 -0.00005 2.79729 R8 2.06255 0.00000 0.00000 -0.00001 -0.00001 2.06255 R9 2.87483 0.00000 0.00001 -0.00001 0.00000 2.87483 R10 2.69926 0.00001 -0.00004 0.00004 0.00000 2.69927 R11 2.05912 0.00000 0.00000 0.00000 -0.00001 2.05912 R12 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R13 2.87679 0.00000 0.00000 0.00000 -0.00001 2.87678 R14 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R15 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R16 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R17 2.05136 0.00000 0.00000 0.00000 0.00001 2.05136 R18 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 R20 2.45206 -0.00002 -0.00001 -0.00001 -0.00002 2.45205 R21 2.69094 0.00002 0.00003 0.00001 0.00004 2.69098 R22 1.81865 0.00000 0.00000 0.00000 0.00000 1.81864 A1 1.90753 0.00000 -0.00002 0.00003 0.00001 1.90754 A2 1.88170 0.00000 0.00001 0.00000 0.00001 1.88172 A3 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A4 1.89864 0.00000 0.00001 -0.00002 -0.00001 1.89864 A5 1.94593 0.00000 0.00000 0.00000 0.00001 1.94593 A6 1.91406 0.00000 -0.00001 -0.00002 -0.00002 1.91403 A7 1.94926 0.00000 0.00002 0.00001 0.00003 1.94928 A8 1.94590 0.00000 0.00000 -0.00002 -0.00002 1.94588 A9 1.78314 0.00000 -0.00001 -0.00001 -0.00001 1.78312 A10 1.98546 0.00000 -0.00001 0.00002 0.00002 1.98548 A11 1.85145 0.00001 -0.00002 0.00007 0.00005 1.85149 A12 1.93570 -0.00001 0.00001 -0.00007 -0.00006 1.93564 A13 1.87948 0.00000 -0.00001 -0.00004 -0.00005 1.87943 A14 2.00865 0.00000 -0.00003 -0.00001 -0.00004 2.00861 A15 1.92243 0.00001 0.00007 0.00001 0.00008 1.92251 A16 1.91679 0.00000 -0.00001 0.00004 0.00003 1.91682 A17 1.88031 0.00000 0.00002 0.00000 0.00003 1.88034 A18 1.85269 0.00000 -0.00004 0.00000 -0.00004 1.85266 A19 1.89782 0.00000 0.00000 0.00001 0.00001 1.89783 A20 1.89476 0.00000 -0.00001 -0.00003 -0.00004 1.89472 A21 1.95623 0.00000 -0.00001 0.00002 0.00002 1.95625 A22 1.86337 0.00000 0.00000 -0.00001 -0.00001 1.86336 A23 1.92812 0.00000 0.00001 0.00000 0.00001 1.92813 A24 1.92084 0.00000 0.00000 0.00000 0.00001 1.92084 A25 1.93692 0.00000 0.00000 0.00000 0.00000 1.93692 A26 1.93310 0.00000 0.00000 -0.00001 -0.00001 1.93309 A27 1.93567 0.00000 0.00000 0.00000 0.00000 1.93567 A28 1.88787 0.00000 0.00000 0.00000 0.00000 1.88787 A29 1.88623 0.00000 0.00000 0.00000 -0.00001 1.88623 A30 1.88211 0.00000 0.00000 0.00000 0.00000 1.88211 A31 1.95093 0.00000 -0.00001 -0.00001 -0.00002 1.95091 A32 1.89453 0.00000 -0.00001 0.00002 0.00001 1.89454 A33 1.92627 0.00000 0.00002 -0.00004 -0.00002 1.92625 A34 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A35 1.89528 0.00000 0.00001 0.00001 0.00002 1.89531 A36 1.89647 0.00000 0.00000 0.00001 0.00001 1.89648 A37 2.01112 -0.00002 0.00000 -0.00005 -0.00005 2.01107 A38 1.91474 0.00003 0.00000 0.00007 0.00008 1.91482 A39 1.78121 0.00000 -0.00003 0.00001 -0.00003 1.78119 D1 -1.24171 0.00000 -0.00010 -0.00006 -0.00016 -1.24187 D2 1.00106 0.00000 -0.00009 -0.00004 -0.00013 1.00092 D3 3.06934 0.00000 -0.00008 -0.00014 -0.00022 3.06912 D4 0.87390 0.00000 -0.00012 -0.00002 -0.00014 0.87375 D5 3.11666 0.00000 -0.00011 -0.00001 -0.00012 3.11655 D6 -1.09823 0.00000 -0.00010 -0.00010 -0.00020 -1.09844 D7 2.97785 0.00000 -0.00011 -0.00005 -0.00016 2.97768 D8 -1.06257 0.00000 -0.00010 -0.00004 -0.00013 -1.06271 D9 1.00571 -0.00001 -0.00009 -0.00013 -0.00022 1.00550 D10 -1.11532 0.00000 0.00004 -0.00019 -0.00015 -1.11547 D11 3.02387 0.00000 0.00008 -0.00020 -0.00012 3.02375 D12 0.93070 0.00000 0.00010 -0.00020 -0.00010 0.93060 D13 2.94628 0.00000 0.00002 -0.00018 -0.00016 2.94613 D14 0.80229 0.00000 0.00006 -0.00019 -0.00013 0.80216 D15 -1.29088 0.00000 0.00008 -0.00019 -0.00011 -1.29100 D16 0.81375 0.00000 0.00003 -0.00016 -0.00013 0.81362 D17 -1.33025 0.00000 0.00007 -0.00017 -0.00010 -1.33035 D18 2.85976 0.00000 0.00009 -0.00017 -0.00008 2.85968 D19 2.97232 0.00000 -0.00016 0.00007 -0.00009 2.97224 D20 -1.21562 0.00000 -0.00017 0.00008 -0.00009 -1.21571 D21 0.86103 0.00000 -0.00017 0.00008 -0.00009 0.86094 D22 -1.08754 0.00000 -0.00013 0.00008 -0.00005 -1.08759 D23 1.00771 0.00000 -0.00014 0.00009 -0.00006 1.00765 D24 3.08435 0.00000 -0.00014 0.00009 -0.00005 3.08430 D25 0.99777 0.00000 -0.00016 0.00013 -0.00002 0.99775 D26 3.09301 0.00000 -0.00017 0.00014 -0.00003 3.09299 D27 -1.11352 0.00000 -0.00017 0.00014 -0.00002 -1.11355 D28 -2.75114 0.00000 0.00018 -0.00012 0.00006 -2.75108 D29 1.48830 0.00000 0.00017 -0.00015 0.00002 1.48832 D30 -0.67563 0.00000 0.00019 -0.00018 0.00000 -0.67562 D31 0.77781 0.00000 -0.00007 -0.00026 -0.00033 0.77747 D32 -1.24321 0.00000 -0.00007 -0.00024 -0.00031 -1.24352 D33 2.91454 0.00000 -0.00006 -0.00024 -0.00030 2.91424 D34 -1.34613 0.00000 -0.00003 -0.00023 -0.00026 -1.34638 D35 2.91604 0.00000 -0.00003 -0.00021 -0.00024 2.91580 D36 0.79061 0.00000 -0.00002 -0.00021 -0.00023 0.79038 D37 2.90900 0.00000 -0.00003 -0.00026 -0.00028 2.90872 D38 0.88799 0.00000 -0.00003 -0.00024 -0.00026 0.88772 D39 -1.23745 0.00000 -0.00002 -0.00024 -0.00026 -1.23770 D40 -1.71005 0.00000 0.00019 0.00021 0.00040 -1.70965 D41 0.33546 0.00000 0.00023 0.00017 0.00040 0.33586 D42 2.38796 0.00000 0.00021 0.00022 0.00043 2.38839 D43 0.99601 0.00000 0.00001 0.00001 0.00002 0.99603 D44 3.09321 0.00000 0.00001 0.00001 0.00002 3.09323 D45 -1.10084 0.00000 0.00002 0.00001 0.00002 -1.10082 D46 3.11542 0.00000 0.00002 0.00003 0.00005 3.11547 D47 -1.07056 0.00000 0.00002 0.00003 0.00005 -1.07051 D48 1.01858 0.00000 0.00002 0.00003 0.00005 1.01863 D49 -1.11442 0.00000 0.00003 0.00002 0.00005 -1.11437 D50 0.98278 0.00000 0.00003 0.00002 0.00005 0.98283 D51 3.07192 0.00000 0.00003 0.00002 0.00005 3.07197 D52 1.93062 0.00000 0.00037 0.00009 0.00046 1.93108 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-7.844874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5199 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5487 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5138 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4803 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5213 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4284 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0918 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5223 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(11,14) 1.091 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0855 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2976 -DE/DX = 0.0 ! ! R21 R(21,22) 1.424 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9624 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8137 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7084 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7843 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.4933 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6675 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6842 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.492 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.1663 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7585 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.08 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.9072 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6865 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.0874 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.1473 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8239 -DE/DX = 0.0 ! ! A17 A(7,6,21) 107.7338 -DE/DX = 0.0 ! ! A18 A(8,6,21) 106.1516 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.737 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.5616 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.0839 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.763 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.4731 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0558 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.9772 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.7585 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.9057 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.1671 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.0733 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8369 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7799 -DE/DX = 0.0 ! ! A32 A(5,15,17) 108.5486 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3669 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8327 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5918 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.66 -DE/DX = 0.0 ! ! A37 A(5,19,20) 115.2287 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.7068 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.056 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -71.1448 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 57.3563 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 175.8604 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 50.0706 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.5717 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -62.9242 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.618 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.8809 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 57.6232 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -63.9031 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 173.255 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 53.3252 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 168.8096 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 45.9677 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -73.9621 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 46.6242 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -76.2177 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 163.8524 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 170.3015 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -69.6497 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 49.3334 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -62.3115 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 57.7373 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.7204 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 57.168 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 177.2167 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.8001 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -157.6288 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 85.2731 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -38.7105 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.5649 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.2309 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.9908 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.1273 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 167.0768 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 45.2985 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 166.6737 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 50.8778 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -70.9004 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -97.9786 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 19.2203 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 136.8202 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 57.0671 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) 177.2278 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -63.0734 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 178.5006 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -61.3387 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 58.3602 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.8518 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 56.309 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 176.0078 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 110.6166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146159 -1.842832 -0.476219 2 1 0 0.659105 -2.544157 0.200060 3 1 0 0.761297 -1.988880 -1.484347 4 1 0 2.212681 -2.062760 -0.472754 5 6 0 0.915594 -0.420429 0.007257 6 6 0 -0.554237 0.022433 -0.197654 7 1 0 -0.751039 0.032147 -1.271178 8 6 0 -0.910837 1.373216 0.404478 9 1 0 -0.118733 2.082618 0.166492 10 1 0 -0.929458 1.275070 1.491715 11 6 0 -2.253596 1.886611 -0.096433 12 1 0 -3.047668 1.171281 0.113912 13 1 0 -2.510035 2.829834 0.384363 14 1 0 -2.227996 2.056791 -1.173781 15 6 0 1.419359 -0.226870 1.421611 16 1 0 1.413357 0.819165 1.711698 17 1 0 0.772534 -0.783508 2.099175 18 1 0 2.435317 -0.608132 1.517727 19 8 0 1.719410 0.369459 -0.952542 20 8 0 2.079105 1.544880 -0.536959 21 8 0 -1.441262 -0.925091 0.398731 22 8 0 -1.929887 -1.818207 -0.596922 23 1 0 -1.497714 -2.643672 -0.356048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089235 0.000000 3 H 1.088931 1.776514 0.000000 4 H 1.088967 1.760118 1.770676 0.000000 5 C 1.519914 2.147832 2.169960 2.147113 0.000000 6 C 2.539323 2.866664 2.726094 3.475564 1.548715 7 H 2.783319 3.284873 2.533210 3.716147 2.148694 8 C 3.917885 4.225200 4.203259 4.725657 2.590521 9 H 4.173989 4.691823 4.480716 4.798779 2.713011 10 H 4.231107 4.333406 4.729584 4.987312 2.912482 11 C 5.060762 5.310691 5.102481 5.973841 3.921345 12 H 5.198204 5.249007 5.200891 6.202779 4.272278 13 H 5.995179 6.241570 6.116674 6.853916 4.737230 14 H 5.203708 5.602813 5.039820 6.097684 4.172964 15 C 2.507534 2.727634 3.461548 2.754717 1.513817 16 H 3.456096 3.763759 4.304068 3.703544 2.165521 17 H 2.809701 2.592178 3.780830 3.213304 2.128008 18 H 2.676235 2.939280 3.704222 2.475384 2.150886 19 O 2.334466 3.307853 2.600492 2.527687 1.480289 20 O 3.514352 4.390879 3.888653 3.610683 2.347843 21 O 2.881412 2.659396 3.086890 3.924929 2.441865 22 O 3.078512 2.804472 2.838859 4.151637 3.227317 23 H 2.765114 2.229581 2.608628 3.757407 3.301342 6 7 8 9 10 6 C 0.000000 7 H 1.091457 0.000000 8 C 1.521296 2.152167 0.000000 9 H 2.136967 2.582854 1.089642 0.000000 10 H 2.136319 3.034842 1.091816 1.750893 0.000000 11 C 2.524525 2.660214 1.522330 2.159905 2.156278 12 H 2.762992 2.913865 2.165930 3.067893 2.529017 13 H 3.470647 3.696205 2.163233 2.514782 2.478254 14 H 2.809431 2.508002 2.166352 2.499198 3.066293 15 C 2.565006 3.468260 3.004106 3.045453 2.788850 16 H 2.855142 3.768495 2.723541 2.516202 2.396878 17 H 2.772235 3.787591 3.218260 3.569916 2.739258 18 H 3.503938 4.282617 4.044974 3.948309 3.856013 19 O 2.420693 2.513648 3.125257 2.750621 3.716318 20 O 3.060632 3.291984 3.139352 2.369493 3.638649 21 O 1.428387 2.044825 2.358728 3.293833 2.509436 22 O 2.332334 2.295237 3.496634 4.368011 3.864146 23 H 2.832553 2.924893 4.130159 4.951006 4.369632 11 12 13 14 15 11 C 0.000000 12 H 1.089262 0.000000 13 H 1.089310 1.764367 0.000000 14 H 1.091006 1.764694 1.762087 0.000000 15 C 4.501317 4.859963 5.085220 5.025372 0.000000 16 H 4.225556 4.751594 4.604087 4.808030 1.085530 17 H 4.594311 4.728257 5.174175 5.270932 1.089643 18 H 5.551140 5.932970 6.128673 6.007705 1.089389 19 O 4.338139 4.950281 5.072373 4.298610 2.466220 20 O 4.368426 5.181411 4.853880 4.383916 2.722198 21 O 2.968290 2.656396 3.904094 3.461700 3.117202 22 O 3.752460 3.269826 4.785790 3.929026 4.221881 23 H 4.600242 4.144526 5.615361 4.826630 4.184533 16 17 18 19 20 16 H 0.000000 17 H 1.768998 0.000000 18 H 1.766127 1.770222 0.000000 19 O 2.719205 3.396893 2.751443 0.000000 20 O 2.454861 3.752029 2.997346 1.297577 0.000000 21 O 3.593767 2.795076 4.047280 3.673097 4.401052 22 O 4.843835 3.955076 4.999103 4.269627 5.233161 23 H 4.974047 3.826533 4.808658 4.447994 5.510929 21 22 23 21 O 0.000000 22 O 1.423986 0.000000 23 H 1.877871 0.962386 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 6 0 1.227514 -1.791375 -0.310570 2 1 0 0.758238 -2.471887 0.398736 3 1 0 0.860755 -2.007295 -1.312885 4 1 0 2.301270 -1.970771 -0.283869 5 6 0 0.938901 -0.353994 0.090402 6 6 0 -0.543563 0.021615 -0.154006 7 1 0 -0.727317 -0.035485 -1.228367 8 6 0 -0.956950 1.389397 0.368131 9 1 0 -0.188561 2.113633 0.099100 10 1 0 -0.985378 1.350973 1.458900 11 6 0 -2.311374 1.823740 -0.174428 12 1 0 -3.081170 1.091985 0.067317 13 1 0 -2.608205 2.781896 0.250335 14 1 0 -2.278741 1.934845 -1.259271 15 6 0 1.417713 -0.063734 1.496863 16 1 0 1.369708 0.995802 1.728064 17 1 0 0.783455 -0.605781 2.197736 18 1 0 2.445726 -0.400863 1.624545 19 8 0 1.724950 0.411021 -0.903648 20 8 0 2.036066 1.620266 -0.550609 21 8 0 -1.402480 -0.923915 0.485155 22 8 0 -1.845635 -1.888421 -0.464096 23 1 0 -1.386439 -2.682558 -0.173112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5323119 1.1262031 0.7991722 ********************************************************************** 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 -- -19.37400 -19.32360 -19.32316 -19.32039 -10.36959 Alpha occ. eigenvalues -- -10.35243 -10.29706 -10.28851 -10.28839 -10.27302 Alpha occ. eigenvalues -- -1.30913 -1.24646 -1.03693 -0.99491 -0.88991 Alpha occ. eigenvalues -- -0.87191 -0.81142 -0.78600 -0.70667 -0.67694 Alpha occ. eigenvalues -- -0.64931 -0.62330 -0.59943 -0.58544 -0.56822 Alpha occ. eigenvalues -- -0.55675 -0.54433 -0.51856 -0.50469 -0.50112 Alpha occ. eigenvalues -- -0.48821 -0.48358 -0.46605 -0.45517 -0.44064 Alpha occ. eigenvalues -- -0.43345 -0.42128 -0.40045 -0.38267 -0.36657 Alpha occ. eigenvalues -- -0.34721 Alpha virt. eigenvalues -- 0.02627 0.03457 0.03670 0.04182 0.05157 Alpha virt. eigenvalues -- 0.05291 0.05635 0.05873 0.07046 0.07542 Alpha virt. eigenvalues -- 0.07855 0.07876 0.08895 0.09470 0.09851 Alpha virt. eigenvalues -- 0.10429 0.11124 0.11408 0.12131 0.12479 Alpha virt. eigenvalues -- 0.12538 0.12937 0.13382 0.13437 0.14416 Alpha virt. eigenvalues -- 0.14509 0.14797 0.14989 0.15249 0.16073 Alpha virt. eigenvalues -- 0.16618 0.17239 0.17798 0.18102 0.18459 Alpha virt. eigenvalues -- 0.19165 0.19449 0.20057 0.20511 0.21011 Alpha virt. eigenvalues -- 0.21553 0.21702 0.22093 0.22832 0.23239 Alpha virt. eigenvalues -- 0.23488 0.24005 0.24515 0.25022 0.25762 Alpha virt. eigenvalues -- 0.26009 0.26469 0.26570 0.27256 0.27879 Alpha virt. eigenvalues -- 0.28177 0.28472 0.28796 0.29234 0.29468 Alpha virt. eigenvalues -- 0.30064 0.30553 0.31122 0.31697 0.32070 Alpha virt. eigenvalues -- 0.33044 0.33315 0.33669 0.33802 0.34316 Alpha virt. eigenvalues -- 0.34901 0.35311 0.35749 0.35906 0.36730 Alpha virt. eigenvalues -- 0.36910 0.37539 0.38203 0.38441 0.39046 Alpha virt. eigenvalues -- 0.39257 0.39831 0.40417 0.40467 0.41119 Alpha virt. eigenvalues -- 0.41529 0.41858 0.42124 0.42574 0.42754 Alpha virt. eigenvalues -- 0.43297 0.43632 0.44242 0.44524 0.45413 Alpha virt. eigenvalues -- 0.45768 0.46373 0.46569 0.47107 0.47302 Alpha virt. eigenvalues -- 0.47675 0.48285 0.48553 0.48791 0.49120 Alpha virt. eigenvalues -- 0.49973 0.50418 0.50577 0.51297 0.51631 Alpha virt. eigenvalues -- 0.52043 0.53103 0.53424 0.53737 0.53899 Alpha virt. eigenvalues -- 0.54637 0.55521 0.55728 0.55926 0.56544 Alpha virt. eigenvalues -- 0.56898 0.57366 0.57604 0.58295 0.59023 Alpha virt. eigenvalues -- 0.59284 0.59536 0.60211 0.60741 0.61490 Alpha virt. eigenvalues -- 0.62162 0.62802 0.63337 0.64145 0.64459 Alpha virt. eigenvalues -- 0.64935 0.66165 0.66733 0.66855 0.67807 Alpha virt. eigenvalues -- 0.68023 0.68622 0.69183 0.70320 0.71619 Alpha virt. eigenvalues -- 0.72728 0.73117 0.73774 0.74216 0.74845 Alpha virt. eigenvalues -- 0.75296 0.75889 0.77179 0.77439 0.77621 Alpha virt. eigenvalues -- 0.78557 0.78726 0.79207 0.79910 0.80800 Alpha virt. eigenvalues -- 0.81381 0.82468 0.83069 0.83151 0.83809 Alpha virt. eigenvalues -- 0.84290 0.85161 0.85459 0.85909 0.86235 Alpha virt. eigenvalues -- 0.87066 0.88050 0.88634 0.89054 0.89601 Alpha virt. eigenvalues -- 0.90029 0.91006 0.91056 0.91797 0.92198 Alpha virt. eigenvalues -- 0.92631 0.92774 0.93468 0.93764 0.94634 Alpha virt. eigenvalues -- 0.94903 0.95259 0.95732 0.96028 0.97363 Alpha virt. eigenvalues -- 0.97748 0.98031 0.98322 0.99261 0.99720 Alpha virt. eigenvalues -- 1.00121 1.00656 1.01389 1.01934 1.02709 Alpha virt. eigenvalues -- 1.03028 1.03642 1.03870 1.05170 1.05493 Alpha virt. eigenvalues -- 1.05972 1.06603 1.07198 1.07779 1.07928 Alpha virt. eigenvalues -- 1.09473 1.10331 1.10846 1.10979 1.11940 Alpha virt. eigenvalues -- 1.12407 1.13093 1.13563 1.13991 1.14712 Alpha virt. eigenvalues -- 1.15225 1.15929 1.16305 1.18088 1.18441 Alpha virt. eigenvalues -- 1.19248 1.20081 1.20677 1.21289 1.21646 Alpha virt. eigenvalues -- 1.22554 1.22798 1.23799 1.24423 1.24935 Alpha virt. eigenvalues -- 1.25724 1.26425 1.27069 1.27732 1.29001 Alpha virt. eigenvalues -- 1.29542 1.29781 1.30254 1.30749 1.30991 Alpha virt. eigenvalues -- 1.32492 1.33126 1.33891 1.34326 1.35064 Alpha virt. eigenvalues -- 1.37050 1.37472 1.37928 1.38174 1.38526 Alpha virt. eigenvalues -- 1.39417 1.40682 1.40846 1.41190 1.42364 Alpha virt. eigenvalues -- 1.42853 1.44227 1.45008 1.45269 1.46090 Alpha virt. eigenvalues -- 1.47081 1.47895 1.48511 1.48965 1.49822 Alpha virt. eigenvalues -- 1.50752 1.51373 1.52292 1.52432 1.53124 Alpha virt. eigenvalues -- 1.53328 1.54972 1.55652 1.56269 1.56943 Alpha virt. eigenvalues -- 1.57284 1.57754 1.58255 1.58954 1.59823 Alpha virt. eigenvalues -- 1.59999 1.60508 1.61107 1.61857 1.62288 Alpha virt. eigenvalues -- 1.62635 1.63187 1.64003 1.64826 1.65428 Alpha virt. eigenvalues -- 1.65710 1.66493 1.66991 1.67615 1.68154 Alpha virt. eigenvalues -- 1.69211 1.69748 1.70957 1.71547 1.72326 Alpha virt. eigenvalues -- 1.72841 1.74019 1.74399 1.74793 1.75965 Alpha virt. eigenvalues -- 1.76168 1.77208 1.78124 1.78500 1.78929 Alpha virt. eigenvalues -- 1.79865 1.80164 1.81515 1.82515 1.83223 Alpha virt. eigenvalues -- 1.83961 1.85025 1.85477 1.86489 1.86653 Alpha virt. eigenvalues -- 1.87786 1.89255 1.89596 1.90117 1.90628 Alpha virt. eigenvalues -- 1.91359 1.92020 1.93210 1.93363 1.94742 Alpha virt. eigenvalues -- 1.95044 1.95477 1.96401 1.97598 1.97909 Alpha virt. eigenvalues -- 1.98975 1.99392 2.00573 2.01355 2.02894 Alpha virt. eigenvalues -- 2.04409 2.04723 2.05150 2.06889 2.07382 Alpha virt. eigenvalues -- 2.08232 2.08961 2.10199 2.11427 2.12766 Alpha virt. eigenvalues -- 2.13471 2.14065 2.15011 2.15171 2.15603 Alpha virt. eigenvalues -- 2.16017 2.17997 2.19276 2.20086 2.21217 Alpha virt. eigenvalues -- 2.22160 2.22634 2.23698 2.24202 2.24606 Alpha virt. eigenvalues -- 2.25172 2.27376 2.28128 2.28654 2.29295 Alpha virt. eigenvalues -- 2.30723 2.31220 2.32487 2.33050 2.34323 Alpha virt. eigenvalues -- 2.35314 2.37112 2.38080 2.38980 2.39243 Alpha virt. eigenvalues -- 2.41124 2.42161 2.43721 2.44652 2.45503 Alpha virt. eigenvalues -- 2.46894 2.48315 2.49300 2.50142 2.50453 Alpha virt. eigenvalues -- 2.51622 2.53178 2.54575 2.56379 2.57800 Alpha virt. eigenvalues -- 2.59252 2.59690 2.61776 2.62251 2.64768 Alpha virt. eigenvalues -- 2.65946 2.67487 2.68032 2.69013 2.71510 Alpha virt. eigenvalues -- 2.73794 2.75986 2.76415 2.78298 2.80255 Alpha virt. eigenvalues -- 2.81323 2.84627 2.85215 2.87746 2.89991 Alpha virt. eigenvalues -- 2.90451 2.92614 2.94010 2.97267 2.98155 Alpha virt. eigenvalues -- 2.99230 3.01286 3.02765 3.03622 3.07292 Alpha virt. eigenvalues -- 3.08038 3.09483 3.13105 3.14088 3.17208 Alpha virt. eigenvalues -- 3.19383 3.20315 3.21257 3.23323 3.25500 Alpha virt. eigenvalues -- 3.26787 3.28435 3.29655 3.29969 3.32507 Alpha virt. eigenvalues -- 3.34084 3.34932 3.36041 3.36573 3.38927 Alpha virt. eigenvalues -- 3.39946 3.41205 3.43311 3.45020 3.46110 Alpha virt. eigenvalues -- 3.46262 3.47784 3.47888 3.49783 3.50368 Alpha virt. eigenvalues -- 3.51234 3.52352 3.53294 3.53968 3.55586 Alpha virt. eigenvalues -- 3.56848 3.57625 3.58978 3.59215 3.59397 Alpha virt. eigenvalues -- 3.61916 3.62538 3.63962 3.66239 3.67313 Alpha virt. eigenvalues -- 3.67614 3.68006 3.68864 3.69813 3.70377 Alpha virt. eigenvalues -- 3.71292 3.72934 3.73820 3.74467 3.75228 Alpha virt. eigenvalues -- 3.75861 3.76751 3.77389 3.77869 3.79099 Alpha virt. eigenvalues -- 3.79673 3.81506 3.83504 3.84606 3.85695 Alpha virt. eigenvalues -- 3.86804 3.88751 3.89832 3.91464 3.91814 Alpha virt. eigenvalues -- 3.93565 3.94170 3.95432 3.95912 3.97435 Alpha virt. eigenvalues -- 3.98299 4.00402 4.01304 4.02817 4.03947 Alpha virt. eigenvalues -- 4.04385 4.05864 4.06875 4.07119 4.08163 Alpha virt. eigenvalues -- 4.10101 4.11540 4.11973 4.13848 4.14621 Alpha virt. eigenvalues -- 4.16451 4.17904 4.18132 4.20740 4.20977 Alpha virt. eigenvalues -- 4.21740 4.22764 4.23298 4.26754 4.27411 Alpha virt. eigenvalues -- 4.28400 4.28830 4.30026 4.31897 4.32981 Alpha virt. eigenvalues -- 4.34419 4.34851 4.37998 4.38015 4.39321 Alpha virt. eigenvalues -- 4.39590 4.42329 4.42925 4.43804 4.45692 Alpha virt. eigenvalues -- 4.47014 4.47909 4.49724 4.50745 4.51170 Alpha virt. eigenvalues -- 4.54170 4.54610 4.56224 4.58031 4.58562 Alpha virt. eigenvalues -- 4.61143 4.61832 4.62632 4.63332 4.63865 Alpha virt. eigenvalues -- 4.64516 4.65920 4.68254 4.68668 4.68966 Alpha virt. eigenvalues -- 4.70096 4.72696 4.73750 4.74966 4.77051 Alpha virt. eigenvalues -- 4.78665 4.79134 4.82294 4.83553 4.84405 Alpha virt. eigenvalues -- 4.86284 4.87297 4.87890 4.91119 4.92312 Alpha virt. eigenvalues -- 4.93786 4.95153 4.96972 4.98246 4.99545 Alpha virt. eigenvalues -- 5.01844 5.02255 5.02790 5.04077 5.04430 Alpha virt. eigenvalues -- 5.07972 5.08556 5.09636 5.11273 5.12739 Alpha virt. eigenvalues -- 5.14439 5.17123 5.18237 5.19547 5.19805 Alpha virt. eigenvalues -- 5.20622 5.22155 5.23268 5.23724 5.25437 Alpha virt. eigenvalues -- 5.25949 5.27441 5.28194 5.30710 5.31757 Alpha virt. eigenvalues -- 5.33439 5.35266 5.36440 5.38000 5.41511 Alpha virt. eigenvalues -- 5.41738 5.44771 5.47059 5.47274 5.48428 Alpha virt. eigenvalues -- 5.49433 5.51029 5.56299 5.56850 5.59487 Alpha virt. eigenvalues -- 5.59828 5.61011 5.62793 5.68982 5.71430 Alpha virt. eigenvalues -- 5.73405 5.75602 5.79047 5.80472 5.82890 Alpha virt. eigenvalues -- 5.85477 5.87708 5.88570 5.91655 5.95081 Alpha virt. eigenvalues -- 5.95564 5.96278 5.98766 6.00930 6.03641 Alpha virt. eigenvalues -- 6.04987 6.05984 6.07706 6.11029 6.12263 Alpha virt. eigenvalues -- 6.14809 6.22480 6.28113 6.29170 6.32832 Alpha virt. eigenvalues -- 6.34151 6.37886 6.40027 6.42700 6.45232 Alpha virt. eigenvalues -- 6.50321 6.52327 6.53958 6.56006 6.57661 Alpha virt. eigenvalues -- 6.59773 6.60977 6.63988 6.66289 6.67244 Alpha virt. eigenvalues -- 6.69119 6.70570 6.71267 6.74141 6.75759 Alpha virt. eigenvalues -- 6.78090 6.81869 6.84491 6.85806 6.88804 Alpha virt. eigenvalues -- 6.93574 6.94816 6.97069 6.99106 7.04087 Alpha virt. eigenvalues -- 7.05074 7.06760 7.08134 7.10902 7.17296 Alpha virt. eigenvalues -- 7.19365 7.21733 7.24912 7.27455 7.31837 Alpha virt. eigenvalues -- 7.33146 7.42373 7.45197 7.48421 7.53162 Alpha virt. eigenvalues -- 7.62747 7.76259 7.86358 7.94270 8.00261 Alpha virt. eigenvalues -- 8.19727 8.35751 8.43412 13.99452 15.64135 Alpha virt. eigenvalues -- 15.69056 16.14153 17.52704 17.79848 18.18445 Alpha virt. eigenvalues -- 18.28833 18.61880 19.69461 Beta occ. eigenvalues -- -19.36495 -19.32349 -19.32039 -19.30644 -10.36991 Beta occ. eigenvalues -- -10.35212 -10.29701 -10.28843 -10.28833 -10.27300 Beta occ. eigenvalues -- -1.28050 -1.24625 -1.03545 -0.97267 -0.88301 Beta occ. eigenvalues -- -0.86072 -0.81040 -0.78430 -0.70396 -0.66944 Beta occ. eigenvalues -- -0.64896 -0.60861 -0.58652 -0.57621 -0.55764 Beta occ. eigenvalues -- -0.55148 -0.51861 -0.50951 -0.50155 -0.49766 Beta occ. eigenvalues -- -0.48287 -0.47540 -0.46320 -0.45365 -0.43646 Beta occ. eigenvalues -- -0.43227 -0.42068 -0.40003 -0.36535 -0.34353 Beta virt. eigenvalues -- -0.03202 0.02632 0.03472 0.03684 0.04182 Beta virt. eigenvalues -- 0.05165 0.05297 0.05652 0.05905 0.07067 Beta virt. eigenvalues -- 0.07553 0.07859 0.07874 0.08921 0.09515 Beta virt. eigenvalues -- 0.09890 0.10463 0.11144 0.11416 0.12183 Beta virt. eigenvalues -- 0.12493 0.12673 0.12977 0.13407 0.13469 Beta virt. eigenvalues -- 0.14451 0.14558 0.14856 0.15006 0.15292 Beta virt. eigenvalues -- 0.16109 0.16633 0.17427 0.17909 0.18146 Beta virt. eigenvalues -- 0.18483 0.19176 0.19479 0.20086 0.20557 Beta virt. eigenvalues -- 0.21067 0.21611 0.21927 0.22449 0.22877 Beta virt. eigenvalues -- 0.23370 0.23648 0.24094 0.24561 0.25066 Beta virt. eigenvalues -- 0.25797 0.26043 0.26587 0.26684 0.27394 Beta virt. eigenvalues -- 0.27957 0.28218 0.28511 0.28871 0.29394 Beta virt. eigenvalues -- 0.29491 0.30416 0.30742 0.31155 0.31693 Beta virt. eigenvalues -- 0.32118 0.33121 0.33357 0.33680 0.33839 Beta virt. eigenvalues -- 0.34417 0.34923 0.35489 0.35779 0.35933 Beta virt. eigenvalues -- 0.36734 0.36915 0.37568 0.38211 0.38510 Beta virt. eigenvalues -- 0.39074 0.39299 0.39860 0.40442 0.40489 Beta virt. eigenvalues -- 0.41178 0.41578 0.41890 0.42140 0.42600 Beta virt. eigenvalues -- 0.42767 0.43316 0.43655 0.44263 0.44557 Beta virt. eigenvalues -- 0.45416 0.45811 0.46386 0.46584 0.47133 Beta virt. eigenvalues -- 0.47351 0.47670 0.48293 0.48571 0.48797 Beta virt. eigenvalues -- 0.49149 0.50002 0.50432 0.50616 0.51318 Beta virt. eigenvalues -- 0.51666 0.52094 0.53130 0.53457 0.53760 Beta virt. eigenvalues -- 0.53913 0.54650 0.55536 0.55730 0.55927 Beta virt. eigenvalues -- 0.56561 0.56951 0.57381 0.57674 0.58323 Beta virt. eigenvalues -- 0.59057 0.59313 0.59582 0.60235 0.60771 Beta virt. eigenvalues -- 0.61605 0.62200 0.62820 0.63393 0.64203 Beta virt. eigenvalues -- 0.64506 0.64972 0.66286 0.66769 0.66904 Beta virt. eigenvalues -- 0.67872 0.68049 0.68692 0.69263 0.70367 Beta virt. eigenvalues -- 0.71675 0.72739 0.73165 0.73800 0.74248 Beta virt. eigenvalues -- 0.74910 0.75370 0.76007 0.77206 0.77512 Beta virt. eigenvalues -- 0.77660 0.78626 0.78808 0.79309 0.80025 Beta virt. eigenvalues -- 0.80839 0.81425 0.82488 0.83150 0.83291 Beta virt. eigenvalues -- 0.83882 0.84405 0.85204 0.85632 0.85932 Beta virt. eigenvalues -- 0.86310 0.87145 0.88103 0.88674 0.89111 Beta virt. eigenvalues -- 0.89776 0.90090 0.91061 0.91131 0.91860 Beta virt. eigenvalues -- 0.92251 0.92669 0.92834 0.93509 0.93873 Beta virt. eigenvalues -- 0.94662 0.94952 0.95337 0.95843 0.96155 Beta virt. eigenvalues -- 0.97414 0.97823 0.98158 0.98373 0.99400 Beta virt. eigenvalues -- 0.99773 1.00198 1.00746 1.01434 1.02006 Beta virt. eigenvalues -- 1.02819 1.03056 1.03712 1.03944 1.05199 Beta virt. eigenvalues -- 1.05583 1.06027 1.06683 1.07319 1.07781 Beta virt. eigenvalues -- 1.08004 1.09523 1.10397 1.10874 1.11129 Beta virt. eigenvalues -- 1.11975 1.12464 1.13122 1.13627 1.14031 Beta virt. eigenvalues -- 1.14735 1.15302 1.15961 1.16411 1.18158 Beta virt. eigenvalues -- 1.18487 1.19309 1.20131 1.20743 1.21335 Beta virt. eigenvalues -- 1.21695 1.22608 1.22867 1.23859 1.24473 Beta virt. eigenvalues -- 1.25033 1.25739 1.26441 1.27107 1.27775 Beta virt. eigenvalues -- 1.29011 1.29576 1.29822 1.30315 1.30778 Beta virt. eigenvalues -- 1.31024 1.32505 1.33163 1.33953 1.34375 Beta virt. eigenvalues -- 1.35127 1.37126 1.37574 1.38038 1.38223 Beta virt. eigenvalues -- 1.38582 1.39554 1.40769 1.40888 1.41237 Beta virt. eigenvalues -- 1.42384 1.43171 1.44242 1.45071 1.45302 Beta virt. eigenvalues -- 1.46222 1.47143 1.47912 1.48635 1.48992 Beta virt. eigenvalues -- 1.49837 1.50864 1.51391 1.52404 1.52468 Beta virt. eigenvalues -- 1.53196 1.53387 1.54990 1.55669 1.56414 Beta virt. eigenvalues -- 1.56969 1.57370 1.57858 1.58314 1.59009 Beta virt. eigenvalues -- 1.59929 1.60079 1.60600 1.61127 1.61934 Beta virt. eigenvalues -- 1.62353 1.62693 1.63243 1.64056 1.64853 Beta virt. eigenvalues -- 1.65455 1.65861 1.66569 1.67096 1.67682 Beta virt. eigenvalues -- 1.68234 1.69261 1.69782 1.71032 1.71619 Beta virt. eigenvalues -- 1.72407 1.73043 1.74083 1.74492 1.74992 Beta virt. eigenvalues -- 1.76020 1.76197 1.77269 1.78176 1.78768 Beta virt. eigenvalues -- 1.78961 1.79941 1.80303 1.81567 1.82592 Beta virt. eigenvalues -- 1.83339 1.84021 1.85057 1.85587 1.86528 Beta virt. eigenvalues -- 1.86714 1.87908 1.89288 1.89649 1.90210 Beta virt. eigenvalues -- 1.90695 1.91478 1.92108 1.93286 1.93396 Beta virt. eigenvalues -- 1.94852 1.95116 1.95540 1.96516 1.97669 Beta virt. eigenvalues -- 1.98008 1.99163 1.99490 2.00706 2.01437 Beta virt. eigenvalues -- 2.03046 2.04533 2.04917 2.05353 2.07149 Beta virt. eigenvalues -- 2.07656 2.08422 2.09114 2.10292 2.11571 Beta virt. eigenvalues -- 2.12996 2.13554 2.14273 2.15130 2.15246 Beta virt. eigenvalues -- 2.15832 2.16242 2.18484 2.19411 2.20272 Beta virt. eigenvalues -- 2.21584 2.22361 2.23552 2.23968 2.24427 Beta virt. eigenvalues -- 2.24717 2.25262 2.27625 2.28221 2.29103 Beta virt. eigenvalues -- 2.29477 2.30936 2.31428 2.32786 2.33266 Beta virt. eigenvalues -- 2.34569 2.35604 2.37380 2.38295 2.39122 Beta virt. eigenvalues -- 2.39586 2.41542 2.42344 2.44005 2.44884 Beta virt. eigenvalues -- 2.45799 2.47052 2.48524 2.49441 2.50397 Beta virt. eigenvalues -- 2.50769 2.51880 2.53345 2.54832 2.56720 Beta virt. eigenvalues -- 2.57930 2.59560 2.60212 2.61933 2.62411 Beta virt. eigenvalues -- 2.65159 2.66190 2.67723 2.68277 2.69258 Beta virt. eigenvalues -- 2.71909 2.74153 2.76233 2.76594 2.78489 Beta virt. eigenvalues -- 2.80344 2.81485 2.84738 2.85451 2.88174 Beta virt. eigenvalues -- 2.90167 2.90575 2.92920 2.94190 2.97486 Beta virt. eigenvalues -- 2.98452 2.99437 3.01435 3.02866 3.03962 Beta virt. eigenvalues -- 3.07474 3.08204 3.09980 3.13217 3.14188 Beta virt. eigenvalues -- 3.17325 3.19604 3.20681 3.21492 3.23367 Beta virt. eigenvalues -- 3.25579 3.26972 3.28481 3.29755 3.30233 Beta virt. eigenvalues -- 3.32919 3.34182 3.35597 3.36245 3.36760 Beta virt. eigenvalues -- 3.38948 3.39982 3.41521 3.43440 3.45068 Beta virt. eigenvalues -- 3.46245 3.46505 3.47878 3.47920 3.50037 Beta virt. eigenvalues -- 3.50542 3.51308 3.52406 3.53434 3.53997 Beta virt. eigenvalues -- 3.55713 3.56876 3.57680 3.59026 3.59268 Beta virt. eigenvalues -- 3.59449 3.62002 3.62597 3.63999 3.66336 Beta virt. eigenvalues -- 3.67363 3.67682 3.68118 3.68952 3.69837 Beta virt. eigenvalues -- 3.70425 3.71364 3.72978 3.73916 3.74547 Beta virt. eigenvalues -- 3.75291 3.75924 3.76777 3.77469 3.77909 Beta virt. eigenvalues -- 3.79132 3.79740 3.81545 3.83529 3.84648 Beta virt. eigenvalues -- 3.85712 3.86859 3.88787 3.89881 3.91545 Beta virt. eigenvalues -- 3.91876 3.93647 3.94264 3.95502 3.96003 Beta virt. eigenvalues -- 3.97487 3.98352 4.00430 4.01350 4.02868 Beta virt. eigenvalues -- 4.04008 4.04403 4.05957 4.06918 4.07181 Beta virt. eigenvalues -- 4.08231 4.10186 4.11588 4.11995 4.13882 Beta virt. eigenvalues -- 4.14735 4.16519 4.18000 4.18195 4.20803 Beta virt. eigenvalues -- 4.21025 4.21808 4.22841 4.23427 4.26803 Beta virt. eigenvalues -- 4.27496 4.28527 4.28926 4.30169 4.32202 Beta virt. eigenvalues -- 4.33035 4.34599 4.34959 4.38025 4.38171 Beta virt. eigenvalues -- 4.39442 4.39729 4.42633 4.43067 4.43994 Beta virt. eigenvalues -- 4.45788 4.47041 4.47989 4.49819 4.51137 Beta virt. eigenvalues -- 4.51251 4.54284 4.54640 4.56617 4.58087 Beta virt. eigenvalues -- 4.58664 4.61239 4.61921 4.62875 4.63400 Beta virt. eigenvalues -- 4.63924 4.65027 4.66066 4.68529 4.69025 Beta virt. eigenvalues -- 4.69129 4.70379 4.72984 4.73886 4.75925 Beta virt. eigenvalues -- 4.77383 4.78818 4.79743 4.82454 4.83717 Beta virt. eigenvalues -- 4.84621 4.86564 4.87511 4.88015 4.91269 Beta virt. eigenvalues -- 4.92516 4.93985 4.95357 4.97079 4.98359 Beta virt. eigenvalues -- 4.99687 5.02002 5.02476 5.03189 5.04130 Beta virt. eigenvalues -- 5.04575 5.08031 5.08576 5.09718 5.11522 Beta virt. eigenvalues -- 5.12867 5.14461 5.17241 5.18289 5.19684 Beta virt. eigenvalues -- 5.19876 5.20686 5.22185 5.23305 5.23783 Beta virt. eigenvalues -- 5.25481 5.25983 5.27547 5.28246 5.30768 Beta virt. eigenvalues -- 5.31801 5.33484 5.35335 5.36485 5.38027 Beta virt. eigenvalues -- 5.41567 5.41791 5.44861 5.47083 5.47324 Beta virt. eigenvalues -- 5.48481 5.49495 5.51069 5.56337 5.56897 Beta virt. eigenvalues -- 5.59577 5.59867 5.61129 5.62865 5.69065 Beta virt. eigenvalues -- 5.71547 5.73471 5.75814 5.79094 5.80587 Beta virt. eigenvalues -- 5.83526 5.85797 5.87980 5.88827 5.91701 Beta virt. eigenvalues -- 5.95129 5.96038 5.96707 5.99027 6.01182 Beta virt. eigenvalues -- 6.03968 6.05390 6.06163 6.08888 6.11184 Beta virt. eigenvalues -- 6.13269 6.15014 6.22541 6.29444 6.31059 Beta virt. eigenvalues -- 6.33667 6.36341 6.38978 6.40405 6.44176 Beta virt. eigenvalues -- 6.46644 6.50735 6.53094 6.56217 6.56472 Beta virt. eigenvalues -- 6.58229 6.59931 6.61251 6.64497 6.67709 Beta virt. eigenvalues -- 6.68455 6.70281 6.71017 6.72203 6.74361 Beta virt. eigenvalues -- 6.76777 6.79334 6.82802 6.85866 6.89144 Beta virt. eigenvalues -- 6.92645 6.94527 6.95756 6.97373 6.99410 Beta virt. eigenvalues -- 7.05169 7.05435 7.08475 7.10689 7.11802 Beta virt. eigenvalues -- 7.17812 7.21501 7.23173 7.26781 7.28857 Beta virt. eigenvalues -- 7.32501 7.35333 7.42556 7.46331 7.49227 Beta virt. eigenvalues -- 7.55625 7.62879 7.76332 7.87268 7.94386 Beta virt. eigenvalues -- 8.01539 8.19737 8.35770 8.44435 14.02130 Beta virt. eigenvalues -- 15.64651 15.69214 16.14960 17.52709 17.79841 Beta virt. eigenvalues -- 18.18465 18.28874 18.61897 19.69477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.640191 0.338675 0.423910 0.599433 -1.005909 -0.243358 2 H 0.338675 0.428337 -0.021401 -0.028499 -0.065985 0.000534 3 H 0.423910 -0.021401 0.429983 -0.013394 -0.055979 -0.066416 4 H 0.599433 -0.028499 -0.013394 0.492183 -0.144647 -0.007977 5 C -1.005909 -0.065985 -0.055979 -0.144647 8.817383 -1.258213 6 C -0.243358 0.000534 -0.066416 -0.007977 -1.258213 7.060181 7 H -0.121259 -0.001458 -0.023140 -0.014472 -0.275461 0.339220 8 C 0.003858 0.001584 0.014617 -0.004253 -0.149946 -0.418627 9 H 0.003551 -0.000016 0.000265 -0.000465 0.032404 -0.033844 10 H -0.001083 0.000846 0.001970 -0.001500 0.064378 -0.199349 11 C -0.001832 -0.000387 0.000626 0.000297 -0.023130 -0.003641 12 H 0.000306 -0.000213 0.000098 0.000145 0.021168 -0.024418 13 H 0.000481 0.000173 0.000070 -0.000072 -0.019736 0.000552 14 H 0.000154 -0.000001 0.000053 0.000069 0.017624 -0.008976 15 C -0.178737 -0.012066 0.012811 -0.060803 -0.750903 -0.029962 16 H 0.059605 0.001461 0.002650 0.000546 -0.038173 -0.106392 17 H -0.044437 -0.008121 -0.003798 0.002350 0.104927 -0.036751 18 H -0.055577 0.011246 -0.001679 -0.027689 -0.262333 0.090278 19 O -0.026966 -0.002561 0.031277 0.019754 -0.641077 0.335431 20 O 0.032702 -0.000343 -0.006184 -0.000032 -0.133486 0.071145 21 O 0.029613 0.031596 -0.015461 -0.000023 -0.084062 -0.155844 22 O -0.033836 -0.009423 0.011524 0.001237 0.020573 -0.092255 23 H -0.000081 -0.001694 0.007619 0.000137 -0.013163 -0.010822 7 8 9 10 11 12 1 C -0.121259 0.003858 0.003551 -0.001083 -0.001832 0.000306 2 H -0.001458 0.001584 -0.000016 0.000846 -0.000387 -0.000213 3 H -0.023140 0.014617 0.000265 0.001970 0.000626 0.000098 4 H -0.014472 -0.004253 -0.000465 -0.001500 0.000297 0.000145 5 C -0.275461 -0.149946 0.032404 0.064378 -0.023130 0.021168 6 C 0.339220 -0.418627 -0.033844 -0.199349 -0.003641 -0.024418 7 H 0.730450 -0.090325 0.000192 0.002077 -0.053559 -0.008922 8 C -0.090325 6.546127 0.369912 0.510934 -0.143722 -0.013681 9 H 0.000192 0.369912 0.401786 -0.021953 -0.066692 -0.002626 10 H 0.002077 0.510934 -0.021953 0.604384 -0.069177 -0.014423 11 C -0.053559 -0.143722 -0.066692 -0.069177 6.256987 0.399091 12 H -0.008922 -0.013681 -0.002626 -0.014423 0.399091 0.365895 13 H -0.000746 -0.019133 -0.011373 0.001363 0.415194 -0.021537 14 H -0.017008 -0.018555 -0.010832 -0.005330 0.417927 0.019905 15 C 0.039385 -0.012446 -0.008570 -0.035401 0.003083 0.001595 16 H -0.004604 -0.008679 0.008113 -0.016880 0.000907 0.000881 17 H 0.007356 0.002147 -0.002767 -0.007777 0.001744 0.000518 18 H 0.007260 0.004697 -0.002295 0.005391 -0.001583 -0.000164 19 O 0.026634 0.048555 0.003383 -0.001947 -0.002090 -0.001825 20 O -0.002442 0.000901 -0.034555 -0.019375 0.002108 0.000293 21 O -0.088465 0.069719 -0.005171 0.020336 0.001712 -0.010290 22 O -0.034337 -0.032314 0.003866 -0.012845 0.016012 0.007283 23 H 0.023727 0.009597 0.000116 0.000250 -0.002819 -0.000112 13 14 15 16 17 18 1 C 0.000481 0.000154 -0.178737 0.059605 -0.044437 -0.055577 2 H 0.000173 -0.000001 -0.012066 0.001461 -0.008121 0.011246 3 H 0.000070 0.000053 0.012811 0.002650 -0.003798 -0.001679 4 H -0.000072 0.000069 -0.060803 0.000546 0.002350 -0.027689 5 C -0.019736 0.017624 -0.750903 -0.038173 0.104927 -0.262333 6 C 0.000552 -0.008976 -0.029962 -0.106392 -0.036751 0.090278 7 H -0.000746 -0.017008 0.039385 -0.004604 0.007356 0.007260 8 C -0.019133 -0.018555 -0.012446 -0.008679 0.002147 0.004697 9 H -0.011373 -0.010832 -0.008570 0.008113 -0.002767 -0.002295 10 H 0.001363 -0.005330 -0.035401 -0.016880 -0.007777 0.005391 11 C 0.415194 0.417927 0.003083 0.000907 0.001744 -0.001583 12 H -0.021537 0.019905 0.001595 0.000881 0.000518 -0.000164 13 H 0.384678 -0.009475 0.002155 -0.000327 -0.000560 0.000118 14 H -0.009475 0.377505 0.000697 0.000080 0.000289 -0.000107 15 C 0.002155 0.000697 7.004938 0.376475 0.329483 0.573661 16 H -0.000327 0.000080 0.376475 0.463290 -0.006901 -0.061247 17 H -0.000560 0.000289 0.329483 -0.006901 0.391135 -0.021990 18 H 0.000118 -0.000107 0.573661 -0.061247 -0.021990 0.562226 19 O 0.001499 -0.003293 0.075024 -0.010453 -0.009745 0.008483 20 O 0.000981 0.000553 -0.018255 0.002813 -0.004790 0.005371 21 O 0.003451 0.004038 0.047149 0.011866 0.010042 -0.000245 22 O -0.000853 -0.000839 -0.000398 -0.000373 -0.000950 -0.001033 23 H -0.000030 -0.000584 0.007828 0.000029 0.000846 0.000259 19 20 21 22 23 1 C -0.026966 0.032702 0.029613 -0.033836 -0.000081 2 H -0.002561 -0.000343 0.031596 -0.009423 -0.001694 3 H 0.031277 -0.006184 -0.015461 0.011524 0.007619 4 H 0.019754 -0.000032 -0.000023 0.001237 0.000137 5 C -0.641077 -0.133486 -0.084062 0.020573 -0.013163 6 C 0.335431 0.071145 -0.155844 -0.092255 -0.010822 7 H 0.026634 -0.002442 -0.088465 -0.034337 0.023727 8 C 0.048555 0.000901 0.069719 -0.032314 0.009597 9 H 0.003383 -0.034555 -0.005171 0.003866 0.000116 10 H -0.001947 -0.019375 0.020336 -0.012845 0.000250 11 C -0.002090 0.002108 0.001712 0.016012 -0.002819 12 H -0.001825 0.000293 -0.010290 0.007283 -0.000112 13 H 0.001499 0.000981 0.003451 -0.000853 -0.000030 14 H -0.003293 0.000553 0.004038 -0.000839 -0.000584 15 C 0.075024 -0.018255 0.047149 -0.000398 0.007828 16 H -0.010453 0.002813 0.011866 -0.000373 0.000029 17 H -0.009745 -0.004790 0.010042 -0.000950 0.000846 18 H 0.008483 0.005371 -0.000245 -0.001033 0.000259 19 O 8.837474 -0.326854 0.006913 0.006136 0.001250 20 O -0.326854 8.832896 0.002458 -0.001412 -0.000130 21 O 0.006913 0.002458 8.857206 -0.171895 0.005704 22 O 0.006136 -0.001412 -0.171895 8.532045 0.171197 23 H 0.001250 -0.000130 0.005704 0.171197 0.621355 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.073044 -0.010940 -0.007990 0.035975 -0.049401 0.007241 2 H -0.010940 -0.004137 0.005945 -0.003275 0.017826 -0.011845 3 H -0.007990 0.005945 -0.002326 -0.006251 0.001072 0.007175 4 H 0.035975 -0.003275 -0.006251 0.023027 -0.043177 0.000601 5 C -0.049401 0.017826 0.001072 -0.043177 -0.166980 0.170642 6 C 0.007241 -0.011845 0.007175 0.000601 0.170642 -0.001965 7 H -0.019041 0.001272 0.001884 -0.004485 0.015938 -0.067505 8 C -0.012631 0.001908 0.000128 -0.003562 0.027089 -0.058011 9 H -0.002692 0.000111 -0.000014 -0.000472 0.001557 -0.029025 10 H -0.002917 0.000379 0.000024 -0.000753 0.002750 -0.035975 11 C 0.001346 0.000126 -0.000107 0.000199 -0.003255 0.023987 12 H 0.000436 0.000037 0.000025 0.000032 -0.003254 0.005045 13 H -0.000040 -0.000050 -0.000010 0.000040 0.002738 0.000432 14 H 0.000225 0.000065 0.000046 -0.000052 -0.004237 0.005545 15 C -0.010549 0.002124 -0.000227 -0.000811 -0.003826 0.036227 16 H 0.005017 0.000551 -0.000250 0.002077 -0.008544 0.022146 17 H 0.000683 -0.000207 -0.000060 -0.000412 -0.002388 -0.001941 18 H -0.005066 -0.000970 0.000512 -0.002171 0.008388 -0.007265 19 O 0.012676 0.000111 -0.000903 0.011218 -0.000491 -0.079161 20 O -0.000515 -0.000006 -0.000090 -0.001196 0.031004 0.024277 21 O -0.004576 0.000670 0.000714 -0.001333 -0.004639 -0.002864 22 O 0.000672 0.000190 -0.000170 -0.000001 -0.003342 0.001297 23 H 0.001195 -0.000021 -0.000324 0.000305 -0.000519 0.000751 7 8 9 10 11 12 1 C -0.019041 -0.012631 -0.002692 -0.002917 0.001346 0.000436 2 H 0.001272 0.001908 0.000111 0.000379 0.000126 0.000037 3 H 0.001884 0.000128 -0.000014 0.000024 -0.000107 0.000025 4 H -0.004485 -0.003562 -0.000472 -0.000753 0.000199 0.000032 5 C 0.015938 0.027089 0.001557 0.002750 -0.003255 -0.003254 6 C -0.067505 -0.058011 -0.029025 -0.035975 0.023987 0.005045 7 H 0.034271 0.020074 0.009483 0.008252 -0.008305 -0.001687 8 C 0.020074 0.025673 0.012228 0.009909 -0.013280 -0.000617 9 H 0.009483 0.012228 0.010157 0.009220 -0.006361 -0.001435 10 H 0.008252 0.009909 0.009220 0.026747 -0.009153 -0.002582 11 C -0.008305 -0.013280 -0.006361 -0.009153 0.010762 0.001394 12 H -0.001687 -0.000617 -0.001435 -0.002582 0.001394 0.000502 13 H -0.001056 -0.003135 -0.001477 -0.001040 0.002156 0.001767 14 H -0.002269 -0.002235 -0.002192 -0.002350 0.002699 0.000630 15 C -0.000908 -0.003497 -0.002164 -0.002397 0.001052 0.000177 16 H -0.002260 -0.004295 -0.003623 -0.004823 0.000903 0.000215 17 H -0.000243 0.000505 -0.000144 -0.000252 -0.000045 -0.000001 18 H 0.000187 0.001410 0.000513 0.000223 0.000111 -0.000008 19 O 0.025063 0.009057 0.014032 0.006099 -0.003408 -0.000420 20 O -0.013509 -0.008398 -0.016070 -0.004883 0.002921 0.000531 21 O 0.006199 0.005020 0.001158 0.000944 -0.001041 -0.000524 22 O 0.001046 0.000362 0.000265 0.000486 -0.000430 -0.000234 23 H -0.000525 -0.000333 -0.000037 -0.000153 0.000058 -0.000014 13 14 15 16 17 18 1 C -0.000040 0.000225 -0.010549 0.005017 0.000683 -0.005066 2 H -0.000050 0.000065 0.002124 0.000551 -0.000207 -0.000970 3 H -0.000010 0.000046 -0.000227 -0.000250 -0.000060 0.000512 4 H 0.000040 -0.000052 -0.000811 0.002077 -0.000412 -0.002171 5 C 0.002738 -0.004237 -0.003826 -0.008544 -0.002388 0.008388 6 C 0.000432 0.005545 0.036227 0.022146 -0.001941 -0.007265 7 H -0.001056 -0.002269 -0.000908 -0.002260 -0.000243 0.000187 8 C -0.003135 -0.002235 -0.003497 -0.004295 0.000505 0.001410 9 H -0.001477 -0.002192 -0.002164 -0.003623 -0.000144 0.000513 10 H -0.001040 -0.002350 -0.002397 -0.004823 -0.000252 0.000223 11 C 0.002156 0.002699 0.001052 0.000903 -0.000045 0.000111 12 H 0.001767 0.000630 0.000177 0.000215 -0.000001 -0.000008 13 H -0.003204 0.002249 0.000211 0.000273 0.000067 0.000000 14 H 0.002249 0.001388 0.000285 0.000141 -0.000006 0.000000 15 C 0.000211 0.000285 -0.009109 -0.007179 0.004754 0.005069 16 H 0.000273 0.000141 -0.007179 0.000891 0.001082 0.001318 17 H 0.000067 -0.000006 0.004754 0.001082 -0.002726 0.000579 18 H 0.000000 0.000000 0.005069 0.001318 0.000579 -0.003257 19 O -0.000878 -0.000643 -0.006997 0.001673 0.000471 -0.002734 20 O 0.000559 0.001285 -0.006414 -0.007612 0.000516 0.001984 21 O 0.000439 -0.000392 -0.000890 -0.000965 0.000113 0.000125 22 O 0.000000 -0.000163 -0.000273 -0.000131 0.000033 0.000005 23 H 0.000033 -0.000018 -0.000014 0.000006 0.000008 0.000029 19 20 21 22 23 1 C 0.012676 -0.000515 -0.004576 0.000672 0.001195 2 H 0.000111 -0.000006 0.000670 0.000190 -0.000021 3 H -0.000903 -0.000090 0.000714 -0.000170 -0.000324 4 H 0.011218 -0.001196 -0.001333 -0.000001 0.000305 5 C -0.000491 0.031004 -0.004639 -0.003342 -0.000519 6 C -0.079161 0.024277 -0.002864 0.001297 0.000751 7 H 0.025063 -0.013509 0.006199 0.001046 -0.000525 8 C 0.009057 -0.008398 0.005020 0.000362 -0.000333 9 H 0.014032 -0.016070 0.001158 0.000265 -0.000037 10 H 0.006099 -0.004883 0.000944 0.000486 -0.000153 11 C -0.003408 0.002921 -0.001041 -0.000430 0.000058 12 H -0.000420 0.000531 -0.000524 -0.000234 -0.000014 13 H -0.000878 0.000559 0.000439 0.000000 0.000033 14 H -0.000643 0.001285 -0.000392 -0.000163 -0.000018 15 C -0.006997 -0.006414 -0.000890 -0.000273 -0.000014 16 H 0.001673 -0.007612 -0.000965 -0.000131 0.000006 17 H 0.000471 0.000516 0.000113 0.000033 0.000008 18 H -0.002734 0.001984 0.000125 0.000005 0.000029 19 O 0.487893 -0.178203 0.002138 0.000494 -0.000085 20 O -0.178203 0.873978 -0.000839 -0.000070 0.000031 21 O 0.002138 -0.000839 0.004786 -0.000444 -0.000132 22 O 0.000494 -0.000070 -0.000444 0.000230 -0.000114 23 H -0.000085 0.000031 -0.000132 -0.000114 0.000059 Mulliken charges and spin densities: 1 2 1 C -1.419405 0.012152 2 H 0.337714 -0.000135 3 H 0.269978 -0.001202 4 H 0.187673 0.005523 5 C 1.843745 -0.015049 6 C 0.799506 0.009807 7 H 0.559898 0.001876 8 C -0.670968 0.003372 9 H 0.377570 -0.006982 10 H 0.195112 -0.002246 11 C -1.147057 0.002327 12 H 0.281033 0.000014 13 H 0.273128 0.000073 14 H 0.236106 0.000000 15 C -1.366745 -0.005356 16 H 0.325312 -0.003389 17 H 0.297750 0.000387 18 H 0.166952 -0.001020 19 O -0.375000 0.297004 20 O -0.404361 0.699283 21 O -0.570349 0.003666 22 O -0.377110 -0.000292 23 H 0.179520 0.000186 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.624039 0.016338 5 C 1.843745 -0.015049 6 C 1.359403 0.011684 8 C -0.098286 -0.005855 11 C -0.356790 0.002413 15 C -0.576731 -0.009378 19 O -0.375000 0.297004 20 O -0.404361 0.699283 21 O -0.570349 0.003666 22 O -0.197590 -0.000106 Electronic spatial extent (au): = 1575.4809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1831 Y= -2.0418 Z= 1.1312 Tot= 2.3414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4037 YY= -56.8409 ZZ= -61.9383 XY= -6.1690 XZ= 2.8060 YZ= 1.2117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0094 YY= 5.5534 ZZ= 0.4560 XY= -6.1690 XZ= 2.8060 YZ= 1.2117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3436 YYY= -28.3337 ZZZ= -3.6287 XYY= -8.0962 XXY= -4.9171 XXZ= 5.5464 XZZ= -0.3238 YZZ= -1.2511 YYZ= 1.3563 XYZ= 3.3419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1009.3393 YYYY= -666.3529 ZZZZ= -266.6384 XXXY= -3.1436 XXXZ= 0.0911 YYYX= 44.3965 YYYZ= 3.5676 ZZZX= -5.5796 ZZZY= -1.5942 XXYY= -299.0767 XXZZ= -216.8532 YYZZ= -168.9592 XXYZ= 4.1644 YYXZ= -2.5197 ZZXY= 5.8465 N-N= 6.135582111843D+02 E-N=-2.484845310648D+03 KE= 5.340800884678D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00193 2.17290 0.77534 0.72480 2 H(1) -0.00010 -0.45205 -0.16130 -0.15079 3 H(1) -0.00011 -0.47609 -0.16988 -0.15881 4 H(1) -0.00007 -0.32618 -0.11639 -0.10880 5 C(13) -0.00947 -10.65002 -3.80019 -3.55246 6 C(13) 0.01444 16.23237 5.79211 5.41454 7 H(1) -0.00014 -0.64091 -0.22869 -0.21379 8 C(13) 0.00308 3.46266 1.23556 1.15502 9 H(1) 0.00025 1.13538 0.40513 0.37872 10 H(1) -0.00007 -0.29768 -0.10622 -0.09929 11 C(13) 0.00062 0.69232 0.24704 0.23093 12 H(1) 0.00005 0.23525 0.08394 0.07847 13 H(1) -0.00001 -0.05391 -0.01924 -0.01798 14 H(1) 0.00000 0.02003 0.00715 0.00668 15 C(13) 0.00062 0.69784 0.24901 0.23278 16 H(1) -0.00016 -0.69819 -0.24913 -0.23289 17 H(1) -0.00047 -2.10009 -0.74936 -0.70051 18 H(1) 0.00009 0.38181 0.13624 0.12736 19 O(17) 0.04035 -24.46101 -8.72830 -8.15932 20 O(17) 0.03975 -24.09866 -8.59900 -8.03845 21 O(17) 0.00120 -0.72473 -0.25860 -0.24174 22 O(17) -0.00004 0.02431 0.00867 0.00811 23 H(1) 0.00000 0.01349 0.00481 0.00450 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004786 0.011142 -0.006356 2 Atom -0.001861 0.003482 -0.001621 3 Atom -0.002927 0.006867 -0.003940 4 Atom -0.004403 0.009335 -0.004932 5 Atom 0.000561 0.001681 -0.002242 6 Atom 0.022723 -0.009076 -0.013647 7 Atom 0.008464 -0.004251 -0.004213 8 Atom 0.010633 -0.006568 -0.004065 9 Atom 0.013447 -0.006223 -0.007224 10 Atom 0.002349 -0.002815 0.000466 11 Atom 0.004831 -0.002336 -0.002495 12 Atom 0.002196 -0.001000 -0.001196 13 Atom 0.001972 -0.000745 -0.001226 14 Atom 0.003255 -0.001636 -0.001619 15 Atom -0.008215 -0.005002 0.013217 16 Atom -0.006263 -0.006623 0.012886 17 Atom -0.002021 -0.001112 0.003133 18 Atom -0.005054 -0.000653 0.005707 19 Atom 0.996925 -0.558465 -0.438460 20 Atom 1.820466 -0.995373 -0.825092 21 Atom 0.018688 -0.010562 -0.008126 22 Atom 0.002087 0.000373 -0.002460 23 Atom 0.000293 0.000939 -0.001233 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005879 -0.000189 -0.001668 2 Atom 0.001928 -0.000627 -0.002164 3 Atom 0.003695 0.000811 0.002025 4 Atom -0.002245 0.000359 -0.002531 5 Atom 0.005357 -0.006499 -0.007934 6 Atom -0.004661 -0.003182 -0.001021 7 Atom 0.005133 0.003374 0.000578 8 Atom 0.000538 -0.006855 0.000143 9 Atom -0.005210 -0.009242 0.002473 10 Atom -0.000078 -0.004155 0.000246 11 Atom -0.001189 -0.000106 -0.000031 12 Atom 0.000058 -0.000507 -0.000073 13 Atom -0.001126 -0.000662 0.000299 14 Atom -0.000900 0.000810 -0.000176 15 Atom 0.003887 0.000010 -0.004366 16 Atom 0.000985 -0.005749 -0.002995 17 Atom 0.001560 -0.002358 -0.003350 18 Atom -0.001388 0.002103 -0.006865 19 Atom -0.713725 0.803342 -0.364868 20 Atom -1.324692 1.468630 -0.594909 21 Atom 0.003093 -0.012443 0.000273 22 Atom 0.003512 0.000068 -0.000876 23 Atom 0.001711 -0.000292 -0.000215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0070 -0.935 -0.334 -0.312 0.7559 -0.2990 -0.5823 1 C(13) Bbb -0.0062 -0.839 -0.299 -0.280 0.5765 -0.1174 0.8086 Bcc 0.0132 1.773 0.633 0.592 0.3102 0.9470 -0.0837 Baa -0.0025 -1.345 -0.480 -0.449 0.7879 -0.4166 -0.4535 2 H(1) Bbb -0.0024 -1.262 -0.450 -0.421 0.5445 0.1273 0.8291 Bcc 0.0049 2.606 0.930 0.869 0.2877 0.9001 -0.3271 Baa -0.0044 -2.342 -0.836 -0.781 -0.5049 0.0105 0.8631 3 H(1) Bbb -0.0041 -2.186 -0.780 -0.729 0.8038 -0.3585 0.4746 Bcc 0.0085 4.528 1.616 1.510 0.3144 0.9335 0.1726 Baa -0.0054 -2.864 -1.022 -0.955 0.0425 0.1758 0.9835 4 H(1) Bbb -0.0048 -2.538 -0.906 -0.847 0.9871 0.1449 -0.0685 Bcc 0.0101 5.403 1.928 1.802 -0.1546 0.9737 -0.1673 Baa -0.0090 -1.213 -0.433 -0.405 0.3046 0.4635 0.8321 5 C(13) Bbb -0.0042 -0.568 -0.203 -0.190 0.7797 -0.6232 0.0617 Bcc 0.0133 1.782 0.636 0.594 0.5471 0.6299 -0.5512 Baa -0.0144 -1.926 -0.687 -0.642 0.1178 0.2881 0.9503 6 C(13) Bbb -0.0093 -1.246 -0.445 -0.416 0.1081 0.9476 -0.3006 Bcc 0.0236 3.172 1.132 1.058 0.9871 -0.1381 -0.0805 Baa -0.0063 -3.363 -1.200 -1.122 -0.3800 0.8431 0.3805 7 H(1) Bbb -0.0047 -2.520 -0.899 -0.840 -0.0614 -0.4334 0.8991 Bcc 0.0110 5.883 2.099 1.962 0.9230 0.3183 0.2164 Baa -0.0070 -0.941 -0.336 -0.314 0.3049 -0.6025 0.7376 8 C(13) Bbb -0.0063 -0.849 -0.303 -0.283 0.2040 0.7978 0.5674 Bcc 0.0133 1.791 0.639 0.597 0.9303 0.0225 -0.3661 Baa -0.0108 -5.770 -2.059 -1.925 0.3281 -0.1316 0.9354 9 H(1) Bbb -0.0075 -4.007 -1.430 -1.337 0.2595 0.9647 0.0447 Bcc 0.0183 9.777 3.489 3.261 0.9083 -0.2281 -0.3507 Baa -0.0030 -1.591 -0.568 -0.531 -0.4530 0.6651 -0.5936 10 H(1) Bbb -0.0027 -1.436 -0.512 -0.479 0.4302 0.7463 0.5079 Bcc 0.0057 3.027 1.080 1.010 0.7808 -0.0253 -0.6243 Baa -0.0026 -0.344 -0.123 -0.115 0.1372 0.8009 0.5829 11 C(13) Bbb -0.0025 -0.330 -0.118 -0.110 -0.0823 -0.5772 0.8124 Bcc 0.0050 0.674 0.241 0.225 0.9871 -0.1594 -0.0133 Baa -0.0013 -0.685 -0.245 -0.229 0.1371 0.2192 0.9660 12 H(1) Bbb -0.0010 -0.527 -0.188 -0.176 -0.0519 0.9755 -0.2140 Bcc 0.0023 1.212 0.433 0.404 0.9892 0.0207 -0.1451 Baa -0.0014 -0.736 -0.263 -0.246 0.0934 -0.2834 0.9545 13 H(1) Bbb -0.0011 -0.607 -0.217 -0.203 0.3744 0.8983 0.2301 Bcc 0.0025 1.344 0.479 0.448 0.9226 -0.3358 -0.1899 Baa -0.0018 -0.967 -0.345 -0.323 0.0862 0.8893 0.4491 14 H(1) Bbb -0.0017 -0.926 -0.331 -0.309 -0.2190 -0.4228 0.8794 Bcc 0.0035 1.893 0.676 0.632 0.9719 -0.1741 0.1583 Baa -0.0111 -1.486 -0.530 -0.496 0.8011 -0.5891 -0.1062 15 C(13) Bbb -0.0032 -0.425 -0.152 -0.142 0.5973 0.7751 0.2061 Bcc 0.0142 1.911 0.682 0.638 -0.0391 -0.2286 0.9727 Baa -0.0079 -4.206 -1.501 -1.403 0.9545 -0.1795 0.2383 16 H(1) Bbb -0.0071 -3.764 -1.343 -1.256 0.1367 0.9731 0.1856 Bcc 0.0149 7.971 2.844 2.659 -0.2652 -0.1445 0.9533 Baa -0.0032 -1.710 -0.610 -0.570 0.7125 -0.6943 -0.1019 17 H(1) Bbb -0.0028 -1.476 -0.527 -0.492 0.6178 0.5518 0.5602 Bcc 0.0060 3.185 1.137 1.063 -0.3328 -0.4621 0.8220 Baa -0.0055 -2.916 -1.041 -0.973 0.9835 0.1580 -0.0881 18 H(1) Bbb -0.0050 -2.687 -0.959 -0.896 -0.0846 0.8320 0.5482 Bcc 0.0105 5.603 1.999 1.869 0.1599 -0.5318 0.8317 Baa -0.8701 62.961 22.466 21.001 0.0772 0.8276 0.5560 19 O(17) Bbb -0.7770 56.223 20.062 18.754 -0.5119 -0.4456 0.7344 Bcc 1.6471 -119.183 -42.528 -39.755 0.8556 -0.3413 0.3893 Baa -1.5234 110.231 39.333 36.769 0.2695 0.9351 0.2300 20 O(17) Bbb -1.4784 106.974 38.171 35.683 -0.4363 -0.0944 0.8948 Bcc 3.0018 -217.205 -77.504 -72.452 0.8585 -0.3415 0.3826 Baa -0.0137 0.989 0.353 0.330 0.3595 -0.4304 0.8280 21 O(17) Bbb -0.0101 0.733 0.261 0.244 0.0887 0.8990 0.4288 Bcc 0.0238 -1.722 -0.614 -0.574 0.9289 0.0808 -0.3614 Baa -0.0032 0.229 0.082 0.077 -0.3857 0.5630 0.7310 22 O(17) Bbb -0.0017 0.124 0.044 0.041 0.4920 -0.5447 0.6791 Bcc 0.0049 -0.353 -0.126 -0.118 0.7805 0.6216 -0.0669 Baa -0.0013 -0.698 -0.249 -0.233 0.3858 -0.2078 0.8989 23 H(1) Bbb -0.0011 -0.578 -0.206 -0.193 0.6674 -0.6099 -0.4274 Bcc 0.0024 1.276 0.455 0.426 0.6370 0.7648 -0.0966 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,1.1461592 663,-1.8428315691,-0.476219284\H,0.6591054995,-2.5441568737,0.20005980 59\H,0.7612968214,-1.988880139,-1.4843467013\H,2.2126805526,-2.0627598 452,-0.472753637\C,0.9155937204,-0.4204286017,0.0072566213\C,-0.554237 2221,0.0224331805,-0.1976543498\H,-0.7510389741,0.0321472211,-1.271177 7608\C,-0.9108373858,1.373216062,0.40447806\H,-0.1187325646,2.08261804 53,0.1664918089\H,-0.9294583975,1.2750703907,1.4917145269\C,-2.2535961 575,1.8866110326,-0.0964329811\H,-3.0476684627,1.1712812752,0.11391248 28\H,-2.5100351182,2.8298343825,0.3843625835\H,-2.2279959379,2.0567914 564,-1.1737807303\C,1.419358806,-0.2268702819,1.4216110167\H,1.4133565 243,0.8191649403,1.7116979851\H,0.7725341126,-0.7835083051,2.099175137 \H,2.4353167082,-0.6081319434,1.5177274761\O,1.7194096707,0.369459164, -0.9525418062\O,2.0791054052,1.5448801891,-0.5369586431\O,-1.441261934 9,-0.9250913052,0.3987308748\O,-1.9298869284,-1.8182070829,-0.59692246 6\H,-1.4977140037,-2.6436723926,-0.3560480193\\Version=EM64L-G09RevD.0 1\State=2-A\HF=-537.1791283\S2=0.754697\S2-1=0.\S2A=0.750015\RMSD=1.80 0e-09\RMSF=6.163e-06\Dipole=0.0465403,-0.8289794,0.3989585\Quadrupole= -4.7542596,4.3498929,0.4043667,-4.3585384,1.9306676,1.0925894\PG=C01 [ X(C6H13O4)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 9 days 8 hours 38 minutes 19.5 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 00:37:46 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-mhp-avtz-16ooh-15-f17.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.1461592663,-1.8428315691,-0.476219284 H,0,0.6591054995,-2.5441568737,0.2000598059 H,0,0.7612968214,-1.988880139,-1.4843467013 H,0,2.2126805526,-2.0627598452,-0.472753637 C,0,0.9155937204,-0.4204286017,0.0072566213 C,0,-0.5542372221,0.0224331805,-0.1976543498 H,0,-0.7510389741,0.0321472211,-1.2711777608 C,0,-0.9108373858,1.373216062,0.40447806 H,0,-0.1187325646,2.0826180453,0.1664918089 H,0,-0.9294583975,1.2750703907,1.4917145269 C,0,-2.2535961575,1.8866110326,-0.0964329811 H,0,-3.0476684627,1.1712812752,0.1139124828 H,0,-2.5100351182,2.8298343825,0.3843625835 H,0,-2.2279959379,2.0567914564,-1.1737807303 C,0,1.419358806,-0.2268702819,1.4216110167 H,0,1.4133565243,0.8191649403,1.7116979851 H,0,0.7725341126,-0.7835083051,2.099175137 H,0,2.4353167082,-0.6081319434,1.5177274761 O,0,1.7194096707,0.369459164,-0.9525418062 O,0,2.0791054052,1.5448801891,-0.5369586431 O,0,-1.4412619349,-0.9250913052,0.3987308748 O,0,-1.9298869284,-1.8182070829,-0.596922466 H,0,-1.4977140037,-2.6436723926,-0.3560480193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.089 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5199 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5487 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5138 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4803 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5213 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4284 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5223 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.091 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2976 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.424 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9624 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2936 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.8137 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7084 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7843 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.4933 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6675 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.6842 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.492 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.1663 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.7585 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.08 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.9072 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6865 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.0874 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.1473 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.8239 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 107.7338 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 106.1516 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.737 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.5616 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.0839 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.763 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.4731 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.0558 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 110.9772 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.7585 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.9057 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.1671 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.0733 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.8369 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.7799 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 108.5486 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.3669 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8327 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5918 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.66 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 115.2287 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.7068 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 102.056 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -71.1448 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 57.3563 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 175.8604 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 50.0706 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.5717 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -62.9242 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 170.618 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.8809 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 57.6232 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -63.9031 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 173.255 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 53.3252 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 168.8096 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 45.9677 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -73.9621 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 46.6242 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -76.2177 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 163.8524 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 170.3015 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -69.6497 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 49.3334 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -62.3115 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 57.7373 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.7204 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 57.168 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 177.2167 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.8001 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -157.6288 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 85.2731 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -38.7105 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 44.5649 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -71.2309 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 166.9908 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -77.1273 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 167.0768 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 45.2985 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 166.6737 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 50.8778 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -70.9004 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -97.9786 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 19.2203 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 136.8202 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 57.0671 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) 177.2278 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -63.0734 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 178.5006 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) -61.3387 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) 58.3602 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -63.8518 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 56.309 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 176.0078 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 110.6166 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146159 -1.842832 -0.476219 2 1 0 0.659105 -2.544157 0.200060 3 1 0 0.761297 -1.988880 -1.484347 4 1 0 2.212681 -2.062760 -0.472754 5 6 0 0.915594 -0.420429 0.007257 6 6 0 -0.554237 0.022433 -0.197654 7 1 0 -0.751039 0.032147 -1.271178 8 6 0 -0.910837 1.373216 0.404478 9 1 0 -0.118733 2.082618 0.166492 10 1 0 -0.929458 1.275070 1.491715 11 6 0 -2.253596 1.886611 -0.096433 12 1 0 -3.047668 1.171281 0.113912 13 1 0 -2.510035 2.829834 0.384363 14 1 0 -2.227996 2.056791 -1.173781 15 6 0 1.419359 -0.226870 1.421611 16 1 0 1.413357 0.819165 1.711698 17 1 0 0.772534 -0.783508 2.099175 18 1 0 2.435317 -0.608132 1.517727 19 8 0 1.719410 0.369459 -0.952542 20 8 0 2.079105 1.544880 -0.536959 21 8 0 -1.441262 -0.925091 0.398731 22 8 0 -1.929887 -1.818207 -0.596922 23 1 0 -1.497714 -2.643672 -0.356048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089235 0.000000 3 H 1.088931 1.776514 0.000000 4 H 1.088967 1.760118 1.770676 0.000000 5 C 1.519914 2.147832 2.169960 2.147113 0.000000 6 C 2.539323 2.866664 2.726094 3.475564 1.548715 7 H 2.783319 3.284873 2.533210 3.716147 2.148694 8 C 3.917885 4.225200 4.203259 4.725657 2.590521 9 H 4.173989 4.691823 4.480716 4.798779 2.713011 10 H 4.231107 4.333406 4.729584 4.987312 2.912482 11 C 5.060762 5.310691 5.102481 5.973841 3.921345 12 H 5.198204 5.249007 5.200891 6.202779 4.272278 13 H 5.995179 6.241570 6.116674 6.853916 4.737230 14 H 5.203708 5.602813 5.039820 6.097684 4.172964 15 C 2.507534 2.727634 3.461548 2.754717 1.513817 16 H 3.456096 3.763759 4.304068 3.703544 2.165521 17 H 2.809701 2.592178 3.780830 3.213304 2.128008 18 H 2.676235 2.939280 3.704222 2.475384 2.150886 19 O 2.334466 3.307853 2.600492 2.527687 1.480289 20 O 3.514352 4.390879 3.888653 3.610683 2.347843 21 O 2.881412 2.659396 3.086890 3.924929 2.441865 22 O 3.078512 2.804472 2.838859 4.151637 3.227317 23 H 2.765114 2.229581 2.608628 3.757407 3.301342 6 7 8 9 10 6 C 0.000000 7 H 1.091457 0.000000 8 C 1.521296 2.152167 0.000000 9 H 2.136967 2.582854 1.089642 0.000000 10 H 2.136319 3.034842 1.091816 1.750893 0.000000 11 C 2.524525 2.660214 1.522330 2.159905 2.156278 12 H 2.762992 2.913865 2.165930 3.067893 2.529017 13 H 3.470647 3.696205 2.163233 2.514782 2.478254 14 H 2.809431 2.508002 2.166352 2.499198 3.066293 15 C 2.565006 3.468260 3.004106 3.045453 2.788850 16 H 2.855142 3.768495 2.723541 2.516202 2.396878 17 H 2.772235 3.787591 3.218260 3.569916 2.739258 18 H 3.503938 4.282617 4.044974 3.948309 3.856013 19 O 2.420693 2.513648 3.125257 2.750621 3.716318 20 O 3.060632 3.291984 3.139352 2.369493 3.638649 21 O 1.428387 2.044825 2.358728 3.293833 2.509436 22 O 2.332334 2.295237 3.496634 4.368011 3.864146 23 H 2.832553 2.924893 4.130159 4.951006 4.369632 11 12 13 14 15 11 C 0.000000 12 H 1.089262 0.000000 13 H 1.089310 1.764367 0.000000 14 H 1.091006 1.764694 1.762087 0.000000 15 C 4.501317 4.859963 5.085220 5.025372 0.000000 16 H 4.225556 4.751594 4.604087 4.808030 1.085530 17 H 4.594311 4.728257 5.174175 5.270932 1.089643 18 H 5.551140 5.932970 6.128673 6.007705 1.089389 19 O 4.338139 4.950281 5.072373 4.298610 2.466220 20 O 4.368426 5.181411 4.853880 4.383916 2.722198 21 O 2.968290 2.656396 3.904094 3.461700 3.117202 22 O 3.752460 3.269826 4.785790 3.929026 4.221881 23 H 4.600242 4.144526 5.615361 4.826630 4.184533 16 17 18 19 20 16 H 0.000000 17 H 1.768998 0.000000 18 H 1.766127 1.770222 0.000000 19 O 2.719205 3.396893 2.751443 0.000000 20 O 2.454861 3.752029 2.997346 1.297577 0.000000 21 O 3.593767 2.795076 4.047280 3.673097 4.401052 22 O 4.843835 3.955076 4.999103 4.269627 5.233161 23 H 4.974047 3.826533 4.808658 4.447994 5.510929 21 22 23 21 O 0.000000 22 O 1.423986 0.000000 23 H 1.877871 0.962386 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 6 0 1.227514 -1.791375 -0.310570 2 1 0 0.758238 -2.471887 0.398736 3 1 0 0.860755 -2.007295 -1.312885 4 1 0 2.301270 -1.970771 -0.283869 5 6 0 0.938901 -0.353994 0.090402 6 6 0 -0.543563 0.021615 -0.154006 7 1 0 -0.727317 -0.035485 -1.228367 8 6 0 -0.956950 1.389397 0.368131 9 1 0 -0.188561 2.113633 0.099100 10 1 0 -0.985378 1.350973 1.458900 11 6 0 -2.311374 1.823740 -0.174428 12 1 0 -3.081170 1.091985 0.067317 13 1 0 -2.608205 2.781896 0.250335 14 1 0 -2.278741 1.934845 -1.259271 15 6 0 1.417713 -0.063734 1.496863 16 1 0 1.369708 0.995802 1.728064 17 1 0 0.783455 -0.605781 2.197736 18 1 0 2.445726 -0.400863 1.624545 19 8 0 1.724950 0.411021 -0.903648 20 8 0 2.036066 1.620266 -0.550609 21 8 0 -1.402480 -0.923915 0.485155 22 8 0 -1.845635 -1.888421 -0.464096 23 1 0 -1.386439 -2.682558 -0.173112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5323119 1.1262031 0.7991722 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 613.5746255639 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 = 613.5582111843 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-f17.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) = -537.179128320 A.U. after 1 cycles NFock= 1 Conv=0.33D-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 0.12699991D+03 **** Warning!!: The largest beta MO coefficient is 0.12532871D+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= 7.70D+01 1.26D+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= 9.16D+00 4.83D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.98D-01 9.78D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.66D-03 1.17D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D-04 1.01D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.14D-06 6.82D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.38D-08 7.51D-06. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D-10 7.02D-07. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.19D-12 5.82D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.42D-14 5.57D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.13D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 72 vectors. Isotropic polarizability for W= 0.000000 94.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37400 -19.32360 -19.32316 -19.32039 -10.36959 Alpha occ. eigenvalues -- -10.35243 -10.29706 -10.28851 -10.28839 -10.27302 Alpha occ. eigenvalues -- -1.30913 -1.24646 -1.03693 -0.99491 -0.88991 Alpha occ. eigenvalues -- -0.87191 -0.81142 -0.78600 -0.70667 -0.67694 Alpha occ. eigenvalues -- -0.64931 -0.62330 -0.59943 -0.58544 -0.56822 Alpha occ. eigenvalues -- -0.55675 -0.54433 -0.51856 -0.50469 -0.50112 Alpha occ. eigenvalues -- -0.48821 -0.48358 -0.46605 -0.45517 -0.44064 Alpha occ. eigenvalues -- -0.43345 -0.42128 -0.40045 -0.38267 -0.36657 Alpha occ. eigenvalues -- -0.34721 Alpha virt. eigenvalues -- 0.02627 0.03457 0.03670 0.04182 0.05157 Alpha virt. eigenvalues -- 0.05291 0.05635 0.05873 0.07046 0.07542 Alpha virt. eigenvalues -- 0.07855 0.07876 0.08895 0.09470 0.09851 Alpha virt. eigenvalues -- 0.10429 0.11124 0.11408 0.12131 0.12479 Alpha virt. eigenvalues -- 0.12538 0.12937 0.13382 0.13437 0.14416 Alpha virt. eigenvalues -- 0.14509 0.14797 0.14989 0.15249 0.16073 Alpha virt. eigenvalues -- 0.16618 0.17239 0.17798 0.18102 0.18459 Alpha virt. eigenvalues -- 0.19165 0.19449 0.20057 0.20511 0.21011 Alpha virt. eigenvalues -- 0.21553 0.21702 0.22093 0.22832 0.23239 Alpha virt. eigenvalues -- 0.23488 0.24005 0.24515 0.25022 0.25762 Alpha virt. eigenvalues -- 0.26009 0.26469 0.26570 0.27256 0.27879 Alpha virt. eigenvalues -- 0.28177 0.28472 0.28796 0.29234 0.29468 Alpha virt. eigenvalues -- 0.30064 0.30553 0.31122 0.31697 0.32070 Alpha virt. eigenvalues -- 0.33044 0.33315 0.33669 0.33802 0.34316 Alpha virt. eigenvalues -- 0.34901 0.35311 0.35749 0.35906 0.36730 Alpha virt. eigenvalues -- 0.36910 0.37539 0.38203 0.38441 0.39046 Alpha virt. eigenvalues -- 0.39257 0.39831 0.40417 0.40467 0.41119 Alpha virt. eigenvalues -- 0.41529 0.41858 0.42124 0.42574 0.42754 Alpha virt. eigenvalues -- 0.43297 0.43632 0.44242 0.44524 0.45413 Alpha virt. eigenvalues -- 0.45768 0.46373 0.46569 0.47107 0.47302 Alpha virt. eigenvalues -- 0.47675 0.48285 0.48553 0.48791 0.49120 Alpha virt. eigenvalues -- 0.49973 0.50418 0.50577 0.51297 0.51631 Alpha virt. eigenvalues -- 0.52043 0.53103 0.53424 0.53737 0.53899 Alpha virt. eigenvalues -- 0.54637 0.55521 0.55728 0.55926 0.56544 Alpha virt. eigenvalues -- 0.56898 0.57366 0.57604 0.58295 0.59023 Alpha virt. eigenvalues -- 0.59284 0.59536 0.60211 0.60741 0.61490 Alpha virt. eigenvalues -- 0.62162 0.62802 0.63337 0.64145 0.64459 Alpha virt. eigenvalues -- 0.64935 0.66165 0.66733 0.66855 0.67807 Alpha virt. eigenvalues -- 0.68023 0.68622 0.69183 0.70320 0.71619 Alpha virt. eigenvalues -- 0.72728 0.73117 0.73774 0.74216 0.74845 Alpha virt. eigenvalues -- 0.75296 0.75889 0.77179 0.77439 0.77621 Alpha virt. eigenvalues -- 0.78557 0.78726 0.79207 0.79910 0.80800 Alpha virt. eigenvalues -- 0.81381 0.82468 0.83069 0.83151 0.83809 Alpha virt. eigenvalues -- 0.84290 0.85161 0.85459 0.85909 0.86235 Alpha virt. eigenvalues -- 0.87066 0.88050 0.88634 0.89054 0.89601 Alpha virt. eigenvalues -- 0.90029 0.91006 0.91056 0.91797 0.92198 Alpha virt. eigenvalues -- 0.92631 0.92774 0.93468 0.93764 0.94634 Alpha virt. eigenvalues -- 0.94903 0.95259 0.95732 0.96028 0.97363 Alpha virt. eigenvalues -- 0.97748 0.98031 0.98322 0.99261 0.99720 Alpha virt. eigenvalues -- 1.00121 1.00656 1.01389 1.01934 1.02709 Alpha virt. eigenvalues -- 1.03028 1.03642 1.03870 1.05170 1.05493 Alpha virt. eigenvalues -- 1.05972 1.06603 1.07198 1.07779 1.07928 Alpha virt. eigenvalues -- 1.09473 1.10331 1.10846 1.10979 1.11940 Alpha virt. eigenvalues -- 1.12407 1.13093 1.13563 1.13991 1.14712 Alpha virt. eigenvalues -- 1.15225 1.15929 1.16305 1.18088 1.18441 Alpha virt. eigenvalues -- 1.19248 1.20081 1.20677 1.21289 1.21646 Alpha virt. eigenvalues -- 1.22554 1.22798 1.23799 1.24423 1.24935 Alpha virt. eigenvalues -- 1.25724 1.26425 1.27069 1.27732 1.29001 Alpha virt. eigenvalues -- 1.29542 1.29781 1.30254 1.30749 1.30991 Alpha virt. eigenvalues -- 1.32492 1.33126 1.33891 1.34326 1.35064 Alpha virt. eigenvalues -- 1.37050 1.37472 1.37928 1.38174 1.38526 Alpha virt. eigenvalues -- 1.39417 1.40682 1.40846 1.41190 1.42364 Alpha virt. eigenvalues -- 1.42853 1.44227 1.45008 1.45269 1.46090 Alpha virt. eigenvalues -- 1.47081 1.47895 1.48511 1.48965 1.49822 Alpha virt. eigenvalues -- 1.50752 1.51373 1.52292 1.52432 1.53124 Alpha virt. eigenvalues -- 1.53328 1.54972 1.55652 1.56269 1.56943 Alpha virt. eigenvalues -- 1.57284 1.57754 1.58255 1.58954 1.59823 Alpha virt. eigenvalues -- 1.59999 1.60508 1.61107 1.61857 1.62288 Alpha virt. eigenvalues -- 1.62635 1.63187 1.64003 1.64826 1.65428 Alpha virt. eigenvalues -- 1.65710 1.66493 1.66991 1.67615 1.68154 Alpha virt. eigenvalues -- 1.69211 1.69748 1.70957 1.71547 1.72326 Alpha virt. eigenvalues -- 1.72841 1.74019 1.74399 1.74793 1.75965 Alpha virt. eigenvalues -- 1.76168 1.77208 1.78124 1.78500 1.78929 Alpha virt. eigenvalues -- 1.79865 1.80164 1.81515 1.82515 1.83223 Alpha virt. eigenvalues -- 1.83961 1.85025 1.85477 1.86489 1.86653 Alpha virt. eigenvalues -- 1.87786 1.89255 1.89596 1.90117 1.90628 Alpha virt. eigenvalues -- 1.91359 1.92020 1.93210 1.93363 1.94742 Alpha virt. eigenvalues -- 1.95044 1.95477 1.96401 1.97598 1.97909 Alpha virt. eigenvalues -- 1.98975 1.99392 2.00573 2.01355 2.02894 Alpha virt. eigenvalues -- 2.04409 2.04723 2.05150 2.06889 2.07382 Alpha virt. eigenvalues -- 2.08232 2.08961 2.10199 2.11427 2.12766 Alpha virt. eigenvalues -- 2.13471 2.14065 2.15011 2.15171 2.15603 Alpha virt. eigenvalues -- 2.16017 2.17997 2.19276 2.20086 2.21217 Alpha virt. eigenvalues -- 2.22160 2.22634 2.23698 2.24202 2.24606 Alpha virt. eigenvalues -- 2.25172 2.27376 2.28128 2.28654 2.29295 Alpha virt. eigenvalues -- 2.30723 2.31220 2.32487 2.33050 2.34323 Alpha virt. eigenvalues -- 2.35314 2.37112 2.38080 2.38980 2.39243 Alpha virt. eigenvalues -- 2.41124 2.42161 2.43721 2.44652 2.45503 Alpha virt. eigenvalues -- 2.46894 2.48315 2.49300 2.50142 2.50453 Alpha virt. eigenvalues -- 2.51622 2.53178 2.54575 2.56379 2.57800 Alpha virt. eigenvalues -- 2.59252 2.59690 2.61776 2.62251 2.64768 Alpha virt. eigenvalues -- 2.65946 2.67487 2.68032 2.69013 2.71510 Alpha virt. eigenvalues -- 2.73794 2.75986 2.76415 2.78298 2.80255 Alpha virt. eigenvalues -- 2.81323 2.84627 2.85215 2.87746 2.89991 Alpha virt. eigenvalues -- 2.90451 2.92614 2.94010 2.97267 2.98155 Alpha virt. eigenvalues -- 2.99230 3.01286 3.02765 3.03622 3.07292 Alpha virt. eigenvalues -- 3.08038 3.09483 3.13105 3.14088 3.17208 Alpha virt. eigenvalues -- 3.19383 3.20315 3.21257 3.23323 3.25500 Alpha virt. eigenvalues -- 3.26787 3.28435 3.29655 3.29969 3.32507 Alpha virt. eigenvalues -- 3.34084 3.34932 3.36041 3.36573 3.38927 Alpha virt. eigenvalues -- 3.39946 3.41205 3.43311 3.45020 3.46110 Alpha virt. eigenvalues -- 3.46262 3.47784 3.47888 3.49783 3.50368 Alpha virt. eigenvalues -- 3.51234 3.52352 3.53294 3.53968 3.55586 Alpha virt. eigenvalues -- 3.56848 3.57625 3.58978 3.59215 3.59397 Alpha virt. eigenvalues -- 3.61916 3.62538 3.63962 3.66239 3.67313 Alpha virt. eigenvalues -- 3.67614 3.68006 3.68864 3.69813 3.70377 Alpha virt. eigenvalues -- 3.71292 3.72934 3.73820 3.74467 3.75228 Alpha virt. eigenvalues -- 3.75861 3.76751 3.77389 3.77869 3.79099 Alpha virt. eigenvalues -- 3.79673 3.81506 3.83504 3.84606 3.85695 Alpha virt. eigenvalues -- 3.86804 3.88751 3.89832 3.91464 3.91814 Alpha virt. eigenvalues -- 3.93565 3.94170 3.95432 3.95912 3.97435 Alpha virt. eigenvalues -- 3.98299 4.00402 4.01304 4.02817 4.03947 Alpha virt. eigenvalues -- 4.04385 4.05864 4.06875 4.07119 4.08163 Alpha virt. eigenvalues -- 4.10101 4.11540 4.11973 4.13848 4.14621 Alpha virt. eigenvalues -- 4.16451 4.17904 4.18132 4.20740 4.20977 Alpha virt. eigenvalues -- 4.21740 4.22764 4.23298 4.26754 4.27411 Alpha virt. eigenvalues -- 4.28400 4.28830 4.30026 4.31897 4.32981 Alpha virt. eigenvalues -- 4.34419 4.34851 4.37998 4.38015 4.39321 Alpha virt. eigenvalues -- 4.39590 4.42329 4.42925 4.43804 4.45692 Alpha virt. eigenvalues -- 4.47014 4.47909 4.49724 4.50745 4.51170 Alpha virt. eigenvalues -- 4.54170 4.54610 4.56224 4.58031 4.58562 Alpha virt. eigenvalues -- 4.61143 4.61832 4.62632 4.63332 4.63865 Alpha virt. eigenvalues -- 4.64516 4.65920 4.68254 4.68668 4.68966 Alpha virt. eigenvalues -- 4.70096 4.72696 4.73750 4.74966 4.77051 Alpha virt. eigenvalues -- 4.78665 4.79133 4.82294 4.83553 4.84405 Alpha virt. eigenvalues -- 4.86284 4.87297 4.87890 4.91119 4.92312 Alpha virt. eigenvalues -- 4.93786 4.95153 4.96972 4.98246 4.99545 Alpha virt. eigenvalues -- 5.01844 5.02255 5.02790 5.04077 5.04430 Alpha virt. eigenvalues -- 5.07972 5.08556 5.09636 5.11273 5.12739 Alpha virt. eigenvalues -- 5.14439 5.17123 5.18237 5.19547 5.19805 Alpha virt. eigenvalues -- 5.20622 5.22155 5.23268 5.23724 5.25437 Alpha virt. eigenvalues -- 5.25949 5.27441 5.28194 5.30710 5.31757 Alpha virt. eigenvalues -- 5.33439 5.35266 5.36440 5.38000 5.41511 Alpha virt. eigenvalues -- 5.41738 5.44771 5.47059 5.47274 5.48428 Alpha virt. eigenvalues -- 5.49433 5.51029 5.56299 5.56850 5.59487 Alpha virt. eigenvalues -- 5.59828 5.61011 5.62793 5.68982 5.71430 Alpha virt. eigenvalues -- 5.73405 5.75602 5.79047 5.80472 5.82890 Alpha virt. eigenvalues -- 5.85477 5.87708 5.88570 5.91655 5.95081 Alpha virt. eigenvalues -- 5.95564 5.96278 5.98766 6.00930 6.03641 Alpha virt. eigenvalues -- 6.04987 6.05984 6.07706 6.11029 6.12263 Alpha virt. eigenvalues -- 6.14809 6.22480 6.28113 6.29170 6.32832 Alpha virt. eigenvalues -- 6.34151 6.37886 6.40027 6.42700 6.45232 Alpha virt. eigenvalues -- 6.50321 6.52327 6.53958 6.56006 6.57661 Alpha virt. eigenvalues -- 6.59773 6.60977 6.63988 6.66289 6.67244 Alpha virt. eigenvalues -- 6.69119 6.70570 6.71267 6.74141 6.75759 Alpha virt. eigenvalues -- 6.78090 6.81869 6.84491 6.85806 6.88804 Alpha virt. eigenvalues -- 6.93574 6.94816 6.97069 6.99106 7.04087 Alpha virt. eigenvalues -- 7.05074 7.06760 7.08134 7.10902 7.17296 Alpha virt. eigenvalues -- 7.19365 7.21733 7.24912 7.27455 7.31837 Alpha virt. eigenvalues -- 7.33146 7.42373 7.45197 7.48421 7.53162 Alpha virt. eigenvalues -- 7.62747 7.76259 7.86358 7.94270 8.00261 Alpha virt. eigenvalues -- 8.19727 8.35751 8.43412 13.99452 15.64135 Alpha virt. eigenvalues -- 15.69056 16.14153 17.52704 17.79848 18.18445 Alpha virt. eigenvalues -- 18.28833 18.61880 19.69461 Beta occ. eigenvalues -- -19.36495 -19.32349 -19.32039 -19.30644 -10.36991 Beta occ. eigenvalues -- -10.35212 -10.29701 -10.28843 -10.28833 -10.27300 Beta occ. eigenvalues -- -1.28050 -1.24625 -1.03545 -0.97267 -0.88301 Beta occ. eigenvalues -- -0.86072 -0.81040 -0.78430 -0.70396 -0.66944 Beta occ. eigenvalues -- -0.64896 -0.60861 -0.58652 -0.57621 -0.55764 Beta occ. eigenvalues -- -0.55148 -0.51861 -0.50951 -0.50155 -0.49766 Beta occ. eigenvalues -- -0.48287 -0.47540 -0.46320 -0.45365 -0.43646 Beta occ. eigenvalues -- -0.43227 -0.42068 -0.40003 -0.36535 -0.34353 Beta virt. eigenvalues -- -0.03202 0.02632 0.03472 0.03684 0.04182 Beta virt. eigenvalues -- 0.05165 0.05297 0.05652 0.05905 0.07067 Beta virt. eigenvalues -- 0.07553 0.07859 0.07874 0.08921 0.09515 Beta virt. eigenvalues -- 0.09890 0.10463 0.11144 0.11416 0.12183 Beta virt. eigenvalues -- 0.12493 0.12673 0.12977 0.13407 0.13469 Beta virt. eigenvalues -- 0.14451 0.14558 0.14856 0.15006 0.15292 Beta virt. eigenvalues -- 0.16109 0.16633 0.17427 0.17909 0.18146 Beta virt. eigenvalues -- 0.18483 0.19176 0.19479 0.20086 0.20557 Beta virt. eigenvalues -- 0.21067 0.21611 0.21927 0.22449 0.22877 Beta virt. eigenvalues -- 0.23370 0.23648 0.24094 0.24561 0.25066 Beta virt. eigenvalues -- 0.25797 0.26043 0.26587 0.26684 0.27394 Beta virt. eigenvalues -- 0.27957 0.28218 0.28511 0.28871 0.29394 Beta virt. eigenvalues -- 0.29491 0.30416 0.30742 0.31155 0.31693 Beta virt. eigenvalues -- 0.32118 0.33121 0.33357 0.33680 0.33839 Beta virt. eigenvalues -- 0.34417 0.34923 0.35489 0.35779 0.35933 Beta virt. eigenvalues -- 0.36734 0.36915 0.37568 0.38211 0.38510 Beta virt. eigenvalues -- 0.39074 0.39299 0.39860 0.40442 0.40489 Beta virt. eigenvalues -- 0.41178 0.41578 0.41890 0.42140 0.42600 Beta virt. eigenvalues -- 0.42767 0.43316 0.43655 0.44263 0.44557 Beta virt. eigenvalues -- 0.45416 0.45811 0.46386 0.46584 0.47133 Beta virt. eigenvalues -- 0.47351 0.47670 0.48293 0.48571 0.48797 Beta virt. eigenvalues -- 0.49149 0.50002 0.50432 0.50616 0.51318 Beta virt. eigenvalues -- 0.51666 0.52094 0.53130 0.53457 0.53760 Beta virt. eigenvalues -- 0.53913 0.54650 0.55536 0.55730 0.55927 Beta virt. eigenvalues -- 0.56561 0.56951 0.57381 0.57674 0.58323 Beta virt. eigenvalues -- 0.59057 0.59313 0.59582 0.60235 0.60771 Beta virt. eigenvalues -- 0.61605 0.62200 0.62820 0.63393 0.64203 Beta virt. eigenvalues -- 0.64506 0.64972 0.66286 0.66769 0.66904 Beta virt. eigenvalues -- 0.67872 0.68049 0.68692 0.69263 0.70367 Beta virt. eigenvalues -- 0.71675 0.72739 0.73165 0.73800 0.74248 Beta virt. eigenvalues -- 0.74910 0.75370 0.76007 0.77206 0.77512 Beta virt. eigenvalues -- 0.77660 0.78626 0.78808 0.79309 0.80025 Beta virt. eigenvalues -- 0.80839 0.81425 0.82488 0.83150 0.83291 Beta virt. eigenvalues -- 0.83882 0.84405 0.85204 0.85632 0.85932 Beta virt. eigenvalues -- 0.86310 0.87145 0.88103 0.88674 0.89111 Beta virt. eigenvalues -- 0.89776 0.90090 0.91061 0.91131 0.91860 Beta virt. eigenvalues -- 0.92251 0.92669 0.92834 0.93509 0.93873 Beta virt. eigenvalues -- 0.94662 0.94952 0.95337 0.95843 0.96155 Beta virt. eigenvalues -- 0.97414 0.97823 0.98158 0.98373 0.99400 Beta virt. eigenvalues -- 0.99773 1.00198 1.00746 1.01434 1.02006 Beta virt. eigenvalues -- 1.02819 1.03056 1.03712 1.03944 1.05199 Beta virt. eigenvalues -- 1.05583 1.06027 1.06683 1.07319 1.07781 Beta virt. eigenvalues -- 1.08004 1.09523 1.10397 1.10874 1.11129 Beta virt. eigenvalues -- 1.11975 1.12464 1.13122 1.13627 1.14031 Beta virt. eigenvalues -- 1.14735 1.15302 1.15961 1.16411 1.18158 Beta virt. eigenvalues -- 1.18487 1.19309 1.20131 1.20743 1.21335 Beta virt. eigenvalues -- 1.21695 1.22608 1.22867 1.23859 1.24473 Beta virt. eigenvalues -- 1.25033 1.25739 1.26441 1.27107 1.27775 Beta virt. eigenvalues -- 1.29011 1.29576 1.29822 1.30315 1.30778 Beta virt. eigenvalues -- 1.31024 1.32505 1.33163 1.33953 1.34375 Beta virt. eigenvalues -- 1.35127 1.37126 1.37574 1.38038 1.38223 Beta virt. eigenvalues -- 1.38582 1.39554 1.40769 1.40888 1.41237 Beta virt. eigenvalues -- 1.42384 1.43171 1.44242 1.45071 1.45302 Beta virt. eigenvalues -- 1.46222 1.47143 1.47912 1.48635 1.48992 Beta virt. eigenvalues -- 1.49837 1.50864 1.51391 1.52404 1.52468 Beta virt. eigenvalues -- 1.53196 1.53387 1.54990 1.55669 1.56414 Beta virt. eigenvalues -- 1.56969 1.57370 1.57858 1.58314 1.59009 Beta virt. eigenvalues -- 1.59929 1.60079 1.60600 1.61127 1.61934 Beta virt. eigenvalues -- 1.62353 1.62693 1.63243 1.64056 1.64853 Beta virt. eigenvalues -- 1.65455 1.65861 1.66569 1.67096 1.67682 Beta virt. eigenvalues -- 1.68234 1.69261 1.69782 1.71032 1.71619 Beta virt. eigenvalues -- 1.72407 1.73043 1.74083 1.74492 1.74992 Beta virt. eigenvalues -- 1.76020 1.76197 1.77269 1.78176 1.78768 Beta virt. eigenvalues -- 1.78961 1.79941 1.80303 1.81567 1.82592 Beta virt. eigenvalues -- 1.83339 1.84021 1.85057 1.85587 1.86528 Beta virt. eigenvalues -- 1.86714 1.87908 1.89288 1.89649 1.90210 Beta virt. eigenvalues -- 1.90695 1.91478 1.92108 1.93286 1.93396 Beta virt. eigenvalues -- 1.94852 1.95116 1.95540 1.96516 1.97669 Beta virt. eigenvalues -- 1.98008 1.99163 1.99490 2.00706 2.01437 Beta virt. eigenvalues -- 2.03046 2.04533 2.04917 2.05353 2.07149 Beta virt. eigenvalues -- 2.07656 2.08422 2.09114 2.10292 2.11571 Beta virt. eigenvalues -- 2.12996 2.13554 2.14273 2.15130 2.15246 Beta virt. eigenvalues -- 2.15832 2.16242 2.18484 2.19411 2.20272 Beta virt. eigenvalues -- 2.21584 2.22361 2.23552 2.23968 2.24427 Beta virt. eigenvalues -- 2.24717 2.25262 2.27625 2.28221 2.29103 Beta virt. eigenvalues -- 2.29477 2.30936 2.31428 2.32786 2.33266 Beta virt. eigenvalues -- 2.34569 2.35604 2.37380 2.38295 2.39122 Beta virt. eigenvalues -- 2.39586 2.41542 2.42344 2.44005 2.44884 Beta virt. eigenvalues -- 2.45799 2.47052 2.48524 2.49441 2.50397 Beta virt. eigenvalues -- 2.50769 2.51880 2.53345 2.54832 2.56720 Beta virt. eigenvalues -- 2.57930 2.59560 2.60212 2.61933 2.62411 Beta virt. eigenvalues -- 2.65159 2.66190 2.67723 2.68277 2.69258 Beta virt. eigenvalues -- 2.71909 2.74153 2.76233 2.76594 2.78489 Beta virt. eigenvalues -- 2.80344 2.81485 2.84738 2.85451 2.88174 Beta virt. eigenvalues -- 2.90167 2.90575 2.92920 2.94190 2.97486 Beta virt. eigenvalues -- 2.98452 2.99437 3.01435 3.02866 3.03962 Beta virt. eigenvalues -- 3.07474 3.08204 3.09980 3.13217 3.14188 Beta virt. eigenvalues -- 3.17325 3.19604 3.20681 3.21492 3.23367 Beta virt. eigenvalues -- 3.25579 3.26972 3.28481 3.29755 3.30233 Beta virt. eigenvalues -- 3.32919 3.34182 3.35597 3.36245 3.36760 Beta virt. eigenvalues -- 3.38948 3.39982 3.41521 3.43440 3.45068 Beta virt. eigenvalues -- 3.46245 3.46505 3.47878 3.47920 3.50037 Beta virt. eigenvalues -- 3.50542 3.51308 3.52406 3.53434 3.53997 Beta virt. eigenvalues -- 3.55713 3.56876 3.57680 3.59026 3.59268 Beta virt. eigenvalues -- 3.59449 3.62002 3.62597 3.63999 3.66336 Beta virt. eigenvalues -- 3.67363 3.67682 3.68118 3.68952 3.69837 Beta virt. eigenvalues -- 3.70425 3.71364 3.72978 3.73916 3.74547 Beta virt. eigenvalues -- 3.75291 3.75924 3.76777 3.77469 3.77909 Beta virt. eigenvalues -- 3.79132 3.79740 3.81545 3.83529 3.84648 Beta virt. eigenvalues -- 3.85712 3.86859 3.88787 3.89881 3.91545 Beta virt. eigenvalues -- 3.91876 3.93647 3.94264 3.95502 3.96003 Beta virt. eigenvalues -- 3.97487 3.98352 4.00430 4.01350 4.02868 Beta virt. eigenvalues -- 4.04008 4.04403 4.05957 4.06918 4.07181 Beta virt. eigenvalues -- 4.08231 4.10186 4.11588 4.11995 4.13882 Beta virt. eigenvalues -- 4.14735 4.16519 4.18000 4.18195 4.20803 Beta virt. eigenvalues -- 4.21025 4.21808 4.22841 4.23427 4.26803 Beta virt. eigenvalues -- 4.27496 4.28527 4.28926 4.30169 4.32202 Beta virt. eigenvalues -- 4.33035 4.34599 4.34959 4.38025 4.38171 Beta virt. eigenvalues -- 4.39442 4.39729 4.42633 4.43067 4.43994 Beta virt. eigenvalues -- 4.45788 4.47041 4.47989 4.49819 4.51137 Beta virt. eigenvalues -- 4.51251 4.54284 4.54640 4.56617 4.58086 Beta virt. eigenvalues -- 4.58664 4.61239 4.61921 4.62875 4.63400 Beta virt. eigenvalues -- 4.63924 4.65027 4.66066 4.68529 4.69025 Beta virt. eigenvalues -- 4.69129 4.70379 4.72984 4.73886 4.75925 Beta virt. eigenvalues -- 4.77383 4.78818 4.79743 4.82454 4.83717 Beta virt. eigenvalues -- 4.84621 4.86564 4.87511 4.88015 4.91269 Beta virt. eigenvalues -- 4.92516 4.93985 4.95357 4.97079 4.98359 Beta virt. eigenvalues -- 4.99687 5.02002 5.02476 5.03189 5.04130 Beta virt. eigenvalues -- 5.04575 5.08031 5.08576 5.09718 5.11522 Beta virt. eigenvalues -- 5.12867 5.14461 5.17241 5.18289 5.19684 Beta virt. eigenvalues -- 5.19876 5.20686 5.22185 5.23305 5.23783 Beta virt. eigenvalues -- 5.25481 5.25983 5.27547 5.28246 5.30768 Beta virt. eigenvalues -- 5.31801 5.33484 5.35335 5.36485 5.38027 Beta virt. eigenvalues -- 5.41567 5.41791 5.44861 5.47083 5.47324 Beta virt. eigenvalues -- 5.48481 5.49495 5.51069 5.56337 5.56897 Beta virt. eigenvalues -- 5.59577 5.59867 5.61129 5.62865 5.69065 Beta virt. eigenvalues -- 5.71547 5.73471 5.75814 5.79094 5.80587 Beta virt. eigenvalues -- 5.83526 5.85797 5.87980 5.88827 5.91701 Beta virt. eigenvalues -- 5.95129 5.96038 5.96707 5.99027 6.01182 Beta virt. eigenvalues -- 6.03968 6.05390 6.06163 6.08888 6.11184 Beta virt. eigenvalues -- 6.13269 6.15014 6.22541 6.29444 6.31059 Beta virt. eigenvalues -- 6.33667 6.36341 6.38978 6.40405 6.44176 Beta virt. eigenvalues -- 6.46644 6.50735 6.53094 6.56217 6.56472 Beta virt. eigenvalues -- 6.58229 6.59931 6.61251 6.64497 6.67709 Beta virt. eigenvalues -- 6.68455 6.70281 6.71017 6.72203 6.74361 Beta virt. eigenvalues -- 6.76777 6.79334 6.82802 6.85866 6.89144 Beta virt. eigenvalues -- 6.92645 6.94527 6.95756 6.97373 6.99410 Beta virt. eigenvalues -- 7.05169 7.05435 7.08475 7.10689 7.11802 Beta virt. eigenvalues -- 7.17812 7.21501 7.23173 7.26781 7.28857 Beta virt. eigenvalues -- 7.32501 7.35333 7.42556 7.46331 7.49227 Beta virt. eigenvalues -- 7.55625 7.62879 7.76332 7.87268 7.94386 Beta virt. eigenvalues -- 8.01539 8.19737 8.35770 8.44435 14.02130 Beta virt. eigenvalues -- 15.64651 15.69214 16.14960 17.52709 17.79841 Beta virt. eigenvalues -- 18.18465 18.28874 18.61897 19.69477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.640190 0.338675 0.423910 0.599433 -1.005908 -0.243358 2 H 0.338675 0.428337 -0.021401 -0.028499 -0.065985 0.000534 3 H 0.423910 -0.021401 0.429983 -0.013394 -0.055979 -0.066416 4 H 0.599433 -0.028499 -0.013394 0.492183 -0.144647 -0.007977 5 C -1.005908 -0.065985 -0.055979 -0.144647 8.817383 -1.258213 6 C -0.243358 0.000534 -0.066416 -0.007977 -1.258213 7.060181 7 H -0.121259 -0.001458 -0.023140 -0.014472 -0.275461 0.339220 8 C 0.003858 0.001584 0.014617 -0.004253 -0.149946 -0.418627 9 H 0.003551 -0.000016 0.000265 -0.000465 0.032404 -0.033844 10 H -0.001083 0.000846 0.001970 -0.001500 0.064378 -0.199349 11 C -0.001832 -0.000387 0.000626 0.000297 -0.023131 -0.003640 12 H 0.000306 -0.000213 0.000098 0.000145 0.021168 -0.024418 13 H 0.000481 0.000173 0.000070 -0.000072 -0.019736 0.000552 14 H 0.000154 -0.000001 0.000053 0.000069 0.017624 -0.008976 15 C -0.178737 -0.012066 0.012811 -0.060803 -0.750903 -0.029962 16 H 0.059605 0.001461 0.002650 0.000546 -0.038172 -0.106392 17 H -0.044437 -0.008121 -0.003798 0.002350 0.104927 -0.036751 18 H -0.055577 0.011246 -0.001679 -0.027689 -0.262333 0.090278 19 O -0.026966 -0.002561 0.031277 0.019754 -0.641078 0.335431 20 O 0.032702 -0.000343 -0.006184 -0.000032 -0.133486 0.071145 21 O 0.029613 0.031596 -0.015461 -0.000023 -0.084062 -0.155844 22 O -0.033836 -0.009423 0.011524 0.001237 0.020573 -0.092255 23 H -0.000081 -0.001694 0.007619 0.000137 -0.013163 -0.010822 7 8 9 10 11 12 1 C -0.121259 0.003858 0.003551 -0.001083 -0.001832 0.000306 2 H -0.001458 0.001584 -0.000016 0.000846 -0.000387 -0.000213 3 H -0.023140 0.014617 0.000265 0.001970 0.000626 0.000098 4 H -0.014472 -0.004253 -0.000465 -0.001500 0.000297 0.000145 5 C -0.275461 -0.149946 0.032404 0.064378 -0.023131 0.021168 6 C 0.339220 -0.418627 -0.033844 -0.199349 -0.003640 -0.024418 7 H 0.730450 -0.090325 0.000192 0.002077 -0.053559 -0.008922 8 C -0.090325 6.546127 0.369912 0.510934 -0.143722 -0.013681 9 H 0.000192 0.369912 0.401786 -0.021953 -0.066692 -0.002626 10 H 0.002077 0.510934 -0.021953 0.604384 -0.069177 -0.014423 11 C -0.053559 -0.143722 -0.066692 -0.069177 6.256987 0.399091 12 H -0.008922 -0.013681 -0.002626 -0.014423 0.399091 0.365895 13 H -0.000746 -0.019133 -0.011373 0.001363 0.415195 -0.021537 14 H -0.017008 -0.018555 -0.010832 -0.005330 0.417926 0.019905 15 C 0.039385 -0.012446 -0.008570 -0.035401 0.003083 0.001595 16 H -0.004604 -0.008679 0.008113 -0.016880 0.000907 0.000881 17 H 0.007356 0.002147 -0.002767 -0.007777 0.001744 0.000518 18 H 0.007260 0.004697 -0.002295 0.005391 -0.001583 -0.000164 19 O 0.026634 0.048555 0.003383 -0.001947 -0.002090 -0.001825 20 O -0.002442 0.000901 -0.034555 -0.019375 0.002108 0.000293 21 O -0.088465 0.069719 -0.005171 0.020336 0.001712 -0.010290 22 O -0.034337 -0.032314 0.003866 -0.012845 0.016012 0.007283 23 H 0.023727 0.009597 0.000116 0.000250 -0.002819 -0.000112 13 14 15 16 17 18 1 C 0.000481 0.000154 -0.178737 0.059605 -0.044437 -0.055577 2 H 0.000173 -0.000001 -0.012066 0.001461 -0.008121 0.011246 3 H 0.000070 0.000053 0.012811 0.002650 -0.003798 -0.001679 4 H -0.000072 0.000069 -0.060803 0.000546 0.002350 -0.027689 5 C -0.019736 0.017624 -0.750903 -0.038172 0.104927 -0.262333 6 C 0.000552 -0.008976 -0.029962 -0.106392 -0.036751 0.090278 7 H -0.000746 -0.017008 0.039385 -0.004604 0.007356 0.007260 8 C -0.019133 -0.018555 -0.012446 -0.008679 0.002147 0.004697 9 H -0.011373 -0.010832 -0.008570 0.008113 -0.002767 -0.002295 10 H 0.001363 -0.005330 -0.035401 -0.016880 -0.007777 0.005391 11 C 0.415195 0.417926 0.003083 0.000907 0.001744 -0.001583 12 H -0.021537 0.019905 0.001595 0.000881 0.000518 -0.000164 13 H 0.384678 -0.009475 0.002155 -0.000327 -0.000560 0.000118 14 H -0.009475 0.377505 0.000697 0.000080 0.000289 -0.000107 15 C 0.002155 0.000697 7.004939 0.376475 0.329483 0.573661 16 H -0.000327 0.000080 0.376475 0.463290 -0.006901 -0.061247 17 H -0.000560 0.000289 0.329483 -0.006901 0.391135 -0.021990 18 H 0.000118 -0.000107 0.573661 -0.061247 -0.021990 0.562226 19 O 0.001499 -0.003293 0.075024 -0.010453 -0.009745 0.008483 20 O 0.000981 0.000553 -0.018255 0.002813 -0.004790 0.005371 21 O 0.003451 0.004038 0.047149 0.011866 0.010042 -0.000245 22 O -0.000853 -0.000839 -0.000398 -0.000373 -0.000950 -0.001033 23 H -0.000030 -0.000584 0.007828 0.000029 0.000846 0.000259 19 20 21 22 23 1 C -0.026966 0.032702 0.029613 -0.033836 -0.000081 2 H -0.002561 -0.000343 0.031596 -0.009423 -0.001694 3 H 0.031277 -0.006184 -0.015461 0.011524 0.007619 4 H 0.019754 -0.000032 -0.000023 0.001237 0.000137 5 C -0.641078 -0.133486 -0.084062 0.020573 -0.013163 6 C 0.335431 0.071145 -0.155844 -0.092255 -0.010822 7 H 0.026634 -0.002442 -0.088465 -0.034337 0.023727 8 C 0.048555 0.000901 0.069719 -0.032314 0.009597 9 H 0.003383 -0.034555 -0.005171 0.003866 0.000116 10 H -0.001947 -0.019375 0.020336 -0.012845 0.000250 11 C -0.002090 0.002108 0.001712 0.016012 -0.002819 12 H -0.001825 0.000293 -0.010290 0.007283 -0.000112 13 H 0.001499 0.000981 0.003451 -0.000853 -0.000030 14 H -0.003293 0.000553 0.004038 -0.000839 -0.000584 15 C 0.075024 -0.018255 0.047149 -0.000398 0.007828 16 H -0.010453 0.002813 0.011866 -0.000373 0.000029 17 H -0.009745 -0.004790 0.010042 -0.000950 0.000846 18 H 0.008483 0.005371 -0.000245 -0.001033 0.000259 19 O 8.837474 -0.326854 0.006913 0.006136 0.001250 20 O -0.326854 8.832895 0.002458 -0.001412 -0.000130 21 O 0.006913 0.002458 8.857206 -0.171895 0.005704 22 O 0.006136 -0.001412 -0.171895 8.532045 0.171197 23 H 0.001250 -0.000130 0.005704 0.171197 0.621355 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.073044 -0.010940 -0.007990 0.035975 -0.049401 0.007241 2 H -0.010940 -0.004137 0.005945 -0.003275 0.017826 -0.011845 3 H -0.007990 0.005945 -0.002326 -0.006251 0.001072 0.007175 4 H 0.035975 -0.003275 -0.006251 0.023027 -0.043177 0.000601 5 C -0.049401 0.017826 0.001072 -0.043177 -0.166981 0.170642 6 C 0.007241 -0.011845 0.007175 0.000601 0.170642 -0.001965 7 H -0.019041 0.001272 0.001884 -0.004485 0.015938 -0.067505 8 C -0.012631 0.001908 0.000128 -0.003562 0.027089 -0.058011 9 H -0.002692 0.000111 -0.000014 -0.000472 0.001557 -0.029025 10 H -0.002917 0.000379 0.000024 -0.000753 0.002750 -0.035975 11 C 0.001346 0.000126 -0.000107 0.000199 -0.003255 0.023987 12 H 0.000436 0.000037 0.000025 0.000032 -0.003254 0.005045 13 H -0.000040 -0.000050 -0.000010 0.000040 0.002738 0.000432 14 H 0.000225 0.000065 0.000046 -0.000052 -0.004237 0.005545 15 C -0.010549 0.002124 -0.000227 -0.000811 -0.003826 0.036227 16 H 0.005017 0.000551 -0.000250 0.002077 -0.008544 0.022146 17 H 0.000683 -0.000207 -0.000060 -0.000412 -0.002388 -0.001941 18 H -0.005066 -0.000970 0.000512 -0.002171 0.008388 -0.007265 19 O 0.012676 0.000111 -0.000903 0.011218 -0.000491 -0.079161 20 O -0.000515 -0.000006 -0.000090 -0.001196 0.031004 0.024277 21 O -0.004576 0.000670 0.000714 -0.001333 -0.004639 -0.002864 22 O 0.000672 0.000190 -0.000170 -0.000001 -0.003342 0.001297 23 H 0.001195 -0.000021 -0.000324 0.000305 -0.000519 0.000751 7 8 9 10 11 12 1 C -0.019041 -0.012631 -0.002692 -0.002917 0.001346 0.000436 2 H 0.001272 0.001908 0.000111 0.000379 0.000126 0.000037 3 H 0.001884 0.000128 -0.000014 0.000024 -0.000107 0.000025 4 H -0.004485 -0.003562 -0.000472 -0.000753 0.000199 0.000032 5 C 0.015938 0.027089 0.001557 0.002750 -0.003255 -0.003254 6 C -0.067505 -0.058011 -0.029025 -0.035975 0.023987 0.005045 7 H 0.034271 0.020074 0.009483 0.008252 -0.008305 -0.001687 8 C 0.020074 0.025673 0.012228 0.009909 -0.013280 -0.000617 9 H 0.009483 0.012228 0.010157 0.009220 -0.006361 -0.001435 10 H 0.008252 0.009909 0.009220 0.026747 -0.009153 -0.002582 11 C -0.008305 -0.013280 -0.006361 -0.009153 0.010762 0.001394 12 H -0.001687 -0.000617 -0.001435 -0.002582 0.001394 0.000502 13 H -0.001056 -0.003135 -0.001477 -0.001040 0.002156 0.001767 14 H -0.002269 -0.002235 -0.002192 -0.002350 0.002699 0.000630 15 C -0.000908 -0.003497 -0.002165 -0.002397 0.001052 0.000177 16 H -0.002260 -0.004295 -0.003623 -0.004823 0.000903 0.000215 17 H -0.000243 0.000505 -0.000144 -0.000252 -0.000045 -0.000001 18 H 0.000187 0.001410 0.000513 0.000223 0.000111 -0.000008 19 O 0.025063 0.009057 0.014032 0.006099 -0.003408 -0.000420 20 O -0.013509 -0.008398 -0.016070 -0.004883 0.002921 0.000531 21 O 0.006199 0.005020 0.001158 0.000944 -0.001041 -0.000524 22 O 0.001046 0.000362 0.000265 0.000486 -0.000430 -0.000234 23 H -0.000525 -0.000333 -0.000037 -0.000153 0.000058 -0.000014 13 14 15 16 17 18 1 C -0.000040 0.000225 -0.010549 0.005017 0.000683 -0.005066 2 H -0.000050 0.000065 0.002124 0.000551 -0.000207 -0.000970 3 H -0.000010 0.000046 -0.000227 -0.000250 -0.000060 0.000512 4 H 0.000040 -0.000052 -0.000811 0.002077 -0.000412 -0.002171 5 C 0.002738 -0.004237 -0.003826 -0.008544 -0.002388 0.008388 6 C 0.000432 0.005545 0.036227 0.022146 -0.001941 -0.007265 7 H -0.001056 -0.002269 -0.000908 -0.002260 -0.000243 0.000187 8 C -0.003135 -0.002235 -0.003497 -0.004295 0.000505 0.001410 9 H -0.001477 -0.002192 -0.002165 -0.003623 -0.000144 0.000513 10 H -0.001040 -0.002350 -0.002397 -0.004823 -0.000252 0.000223 11 C 0.002156 0.002699 0.001052 0.000903 -0.000045 0.000111 12 H 0.001767 0.000630 0.000177 0.000215 -0.000001 -0.000008 13 H -0.003204 0.002249 0.000211 0.000273 0.000067 0.000000 14 H 0.002249 0.001388 0.000285 0.000141 -0.000006 0.000000 15 C 0.000211 0.000285 -0.009109 -0.007179 0.004754 0.005069 16 H 0.000273 0.000141 -0.007179 0.000891 0.001082 0.001318 17 H 0.000067 -0.000006 0.004754 0.001082 -0.002726 0.000579 18 H 0.000000 0.000000 0.005069 0.001318 0.000579 -0.003257 19 O -0.000878 -0.000643 -0.006997 0.001673 0.000471 -0.002734 20 O 0.000559 0.001285 -0.006414 -0.007612 0.000516 0.001984 21 O 0.000439 -0.000392 -0.000890 -0.000965 0.000113 0.000125 22 O 0.000000 -0.000163 -0.000273 -0.000131 0.000033 0.000005 23 H 0.000033 -0.000018 -0.000014 0.000006 0.000008 0.000029 19 20 21 22 23 1 C 0.012676 -0.000515 -0.004576 0.000672 0.001195 2 H 0.000111 -0.000006 0.000670 0.000190 -0.000021 3 H -0.000903 -0.000090 0.000714 -0.000170 -0.000324 4 H 0.011218 -0.001196 -0.001333 -0.000001 0.000305 5 C -0.000491 0.031004 -0.004639 -0.003342 -0.000519 6 C -0.079161 0.024277 -0.002864 0.001297 0.000751 7 H 0.025063 -0.013509 0.006199 0.001046 -0.000525 8 C 0.009057 -0.008398 0.005020 0.000362 -0.000333 9 H 0.014032 -0.016070 0.001158 0.000265 -0.000037 10 H 0.006099 -0.004883 0.000944 0.000486 -0.000153 11 C -0.003408 0.002921 -0.001041 -0.000430 0.000058 12 H -0.000420 0.000531 -0.000524 -0.000234 -0.000014 13 H -0.000878 0.000559 0.000439 0.000000 0.000033 14 H -0.000643 0.001285 -0.000392 -0.000163 -0.000018 15 C -0.006997 -0.006414 -0.000890 -0.000273 -0.000014 16 H 0.001673 -0.007612 -0.000965 -0.000131 0.000006 17 H 0.000471 0.000516 0.000113 0.000033 0.000008 18 H -0.002734 0.001984 0.000125 0.000005 0.000029 19 O 0.487893 -0.178203 0.002138 0.000494 -0.000085 20 O -0.178203 0.873978 -0.000839 -0.000070 0.000031 21 O 0.002138 -0.000839 0.004786 -0.000444 -0.000132 22 O 0.000494 -0.000070 -0.000444 0.000230 -0.000114 23 H -0.000085 0.000031 -0.000132 -0.000114 0.000059 Mulliken charges and spin densities: 1 2 1 C -1.419405 0.012152 2 H 0.337714 -0.000135 3 H 0.269978 -0.001202 4 H 0.187673 0.005523 5 C 1.843745 -0.015049 6 C 0.799505 0.009807 7 H 0.559898 0.001876 8 C -0.670968 0.003372 9 H 0.377570 -0.006982 10 H 0.195112 -0.002246 11 C -1.147057 0.002327 12 H 0.281033 0.000014 13 H 0.273128 0.000073 14 H 0.236106 0.000000 15 C -1.366745 -0.005356 16 H 0.325312 -0.003388 17 H 0.297750 0.000387 18 H 0.166952 -0.001020 19 O -0.375000 0.297004 20 O -0.404361 0.699283 21 O -0.570350 0.003666 22 O -0.377110 -0.000292 23 H 0.179520 0.000186 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.624039 0.016338 5 C 1.843745 -0.015049 6 C 1.359403 0.011684 8 C -0.098286 -0.005855 11 C -0.356790 0.002413 15 C -0.576731 -0.009378 19 O -0.375000 0.297004 20 O -0.404361 0.699283 21 O -0.570350 0.003666 22 O -0.197590 -0.000106 APT charges: 1 1 C -0.022273 2 H 0.005059 3 H 0.013044 4 H 0.005394 5 C 0.361044 6 C 0.380279 7 H -0.013478 8 C 0.021848 9 H 0.013964 10 H -0.013996 11 C 0.063922 12 H 0.001863 13 H -0.023687 14 H -0.018024 15 C -0.050647 16 H 0.032155 17 H 0.031082 18 H 0.000159 19 O -0.279284 20 O -0.138670 21 O -0.320869 22 O -0.294456 23 H 0.245571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001225 5 C 0.361044 6 C 0.366802 8 C 0.021816 11 C 0.024074 15 C 0.012749 19 O -0.279284 20 O -0.138670 21 O -0.320869 22 O -0.048885 Electronic spatial extent (au): = 1575.4809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1831 Y= -2.0418 Z= 1.1312 Tot= 2.3414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4037 YY= -56.8409 ZZ= -61.9383 XY= -6.1690 XZ= 2.8060 YZ= 1.2117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0094 YY= 5.5534 ZZ= 0.4560 XY= -6.1690 XZ= 2.8060 YZ= 1.2117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3436 YYY= -28.3337 ZZZ= -3.6287 XYY= -8.0962 XXY= -4.9171 XXZ= 5.5464 XZZ= -0.3238 YZZ= -1.2511 YYZ= 1.3563 XYZ= 3.3419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1009.3393 YYYY= -666.3529 ZZZZ= -266.6384 XXXY= -3.1436 XXXZ= 0.0911 YYYX= 44.3965 YYYZ= 3.5676 ZZZX= -5.5796 ZZZY= -1.5942 XXYY= -299.0767 XXZZ= -216.8531 YYZZ= -168.9592 XXYZ= 4.1644 YYXZ= -2.5197 ZZXY= 5.8465 N-N= 6.135582111843D+02 E-N=-2.484845311715D+03 KE= 5.340800886364D+02 Exact polarizability: 96.566 1.513 103.638 1.956 1.857 82.120 Approx polarizability: 96.343 6.263 109.386 0.447 3.014 95.627 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00193 2.17290 0.77535 0.72480 2 H(1) -0.00010 -0.45205 -0.16130 -0.15079 3 H(1) -0.00011 -0.47609 -0.16988 -0.15881 4 H(1) -0.00007 -0.32619 -0.11639 -0.10880 5 C(13) -0.00947 -10.65003 -3.80019 -3.55247 6 C(13) 0.01444 16.23237 5.79211 5.41454 7 H(1) -0.00014 -0.64092 -0.22869 -0.21379 8 C(13) 0.00308 3.46266 1.23556 1.15502 9 H(1) 0.00025 1.13538 0.40513 0.37872 10 H(1) -0.00007 -0.29768 -0.10622 -0.09929 11 C(13) 0.00062 0.69232 0.24704 0.23093 12 H(1) 0.00005 0.23525 0.08394 0.07847 13 H(1) -0.00001 -0.05392 -0.01924 -0.01798 14 H(1) 0.00000 0.02003 0.00715 0.00668 15 C(13) 0.00062 0.69784 0.24901 0.23277 16 H(1) -0.00016 -0.69819 -0.24913 -0.23289 17 H(1) -0.00047 -2.10009 -0.74936 -0.70051 18 H(1) 0.00009 0.38181 0.13624 0.12736 19 O(17) 0.04035 -24.46101 -8.72830 -8.15932 20 O(17) 0.03975 -24.09867 -8.59900 -8.03845 21 O(17) 0.00120 -0.72473 -0.25860 -0.24174 22 O(17) -0.00004 0.02430 0.00867 0.00811 23 H(1) 0.00000 0.01349 0.00481 0.00450 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004786 0.011142 -0.006356 2 Atom -0.001861 0.003482 -0.001621 3 Atom -0.002927 0.006867 -0.003940 4 Atom -0.004403 0.009335 -0.004932 5 Atom 0.000561 0.001681 -0.002242 6 Atom 0.022723 -0.009076 -0.013647 7 Atom 0.008464 -0.004251 -0.004213 8 Atom 0.010633 -0.006568 -0.004065 9 Atom 0.013447 -0.006223 -0.007224 10 Atom 0.002349 -0.002815 0.000466 11 Atom 0.004831 -0.002336 -0.002495 12 Atom 0.002196 -0.001000 -0.001196 13 Atom 0.001972 -0.000745 -0.001226 14 Atom 0.003255 -0.001636 -0.001619 15 Atom -0.008215 -0.005002 0.013217 16 Atom -0.006263 -0.006623 0.012886 17 Atom -0.002021 -0.001112 0.003133 18 Atom -0.005054 -0.000653 0.005707 19 Atom 0.996925 -0.558465 -0.438460 20 Atom 1.820466 -0.995373 -0.825092 21 Atom 0.018688 -0.010562 -0.008126 22 Atom 0.002087 0.000373 -0.002460 23 Atom 0.000293 0.000939 -0.001233 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005879 -0.000189 -0.001668 2 Atom 0.001928 -0.000627 -0.002164 3 Atom 0.003695 0.000811 0.002025 4 Atom -0.002245 0.000359 -0.002531 5 Atom 0.005357 -0.006499 -0.007934 6 Atom -0.004661 -0.003182 -0.001021 7 Atom 0.005133 0.003374 0.000578 8 Atom 0.000538 -0.006855 0.000143 9 Atom -0.005210 -0.009242 0.002473 10 Atom -0.000078 -0.004155 0.000246 11 Atom -0.001189 -0.000106 -0.000031 12 Atom 0.000058 -0.000507 -0.000073 13 Atom -0.001126 -0.000662 0.000299 14 Atom -0.000900 0.000810 -0.000176 15 Atom 0.003887 0.000010 -0.004366 16 Atom 0.000985 -0.005749 -0.002995 17 Atom 0.001560 -0.002358 -0.003350 18 Atom -0.001388 0.002103 -0.006865 19 Atom -0.713725 0.803342 -0.364868 20 Atom -1.324692 1.468630 -0.594909 21 Atom 0.003093 -0.012443 0.000273 22 Atom 0.003512 0.000068 -0.000876 23 Atom 0.001711 -0.000292 -0.000215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0070 -0.935 -0.334 -0.312 0.7559 -0.2990 -0.5823 1 C(13) Bbb -0.0062 -0.839 -0.299 -0.280 0.5765 -0.1174 0.8086 Bcc 0.0132 1.773 0.633 0.592 0.3102 0.9470 -0.0837 Baa -0.0025 -1.345 -0.480 -0.449 0.7879 -0.4166 -0.4535 2 H(1) Bbb -0.0024 -1.262 -0.450 -0.421 0.5445 0.1273 0.8291 Bcc 0.0049 2.606 0.930 0.869 0.2877 0.9001 -0.3271 Baa -0.0044 -2.342 -0.836 -0.781 -0.5049 0.0105 0.8631 3 H(1) Bbb -0.0041 -2.186 -0.780 -0.729 0.8038 -0.3585 0.4746 Bcc 0.0085 4.528 1.616 1.510 0.3144 0.9335 0.1726 Baa -0.0054 -2.864 -1.022 -0.955 0.0425 0.1758 0.9835 4 H(1) Bbb -0.0048 -2.538 -0.906 -0.847 0.9871 0.1449 -0.0685 Bcc 0.0101 5.403 1.928 1.802 -0.1546 0.9737 -0.1673 Baa -0.0090 -1.213 -0.433 -0.405 0.3046 0.4635 0.8321 5 C(13) Bbb -0.0042 -0.568 -0.203 -0.190 0.7797 -0.6232 0.0617 Bcc 0.0133 1.782 0.636 0.594 0.5471 0.6299 -0.5512 Baa -0.0144 -1.926 -0.687 -0.642 0.1178 0.2881 0.9503 6 C(13) Bbb -0.0093 -1.246 -0.445 -0.416 0.1081 0.9476 -0.3006 Bcc 0.0236 3.172 1.132 1.058 0.9871 -0.1381 -0.0805 Baa -0.0063 -3.363 -1.200 -1.122 -0.3800 0.8431 0.3805 7 H(1) Bbb -0.0047 -2.520 -0.899 -0.840 -0.0614 -0.4334 0.8991 Bcc 0.0110 5.883 2.099 1.962 0.9230 0.3183 0.2164 Baa -0.0070 -0.941 -0.336 -0.314 0.3049 -0.6025 0.7376 8 C(13) Bbb -0.0063 -0.849 -0.303 -0.283 0.2040 0.7978 0.5674 Bcc 0.0133 1.791 0.639 0.597 0.9303 0.0225 -0.3661 Baa -0.0108 -5.770 -2.059 -1.925 0.3281 -0.1316 0.9354 9 H(1) Bbb -0.0075 -4.007 -1.430 -1.337 0.2595 0.9647 0.0447 Bcc 0.0183 9.777 3.489 3.261 0.9083 -0.2281 -0.3507 Baa -0.0030 -1.591 -0.568 -0.531 -0.4530 0.6651 -0.5936 10 H(1) Bbb -0.0027 -1.436 -0.512 -0.479 0.4302 0.7463 0.5079 Bcc 0.0057 3.027 1.080 1.010 0.7808 -0.0253 -0.6243 Baa -0.0026 -0.344 -0.123 -0.115 0.1372 0.8009 0.5829 11 C(13) Bbb -0.0025 -0.330 -0.118 -0.110 -0.0823 -0.5772 0.8124 Bcc 0.0050 0.674 0.241 0.225 0.9871 -0.1594 -0.0133 Baa -0.0013 -0.685 -0.245 -0.229 0.1371 0.2192 0.9660 12 H(1) Bbb -0.0010 -0.527 -0.188 -0.176 -0.0519 0.9755 -0.2140 Bcc 0.0023 1.212 0.433 0.404 0.9892 0.0207 -0.1451 Baa -0.0014 -0.736 -0.263 -0.246 0.0934 -0.2834 0.9545 13 H(1) Bbb -0.0011 -0.607 -0.217 -0.203 0.3744 0.8983 0.2301 Bcc 0.0025 1.344 0.479 0.448 0.9226 -0.3358 -0.1899 Baa -0.0018 -0.967 -0.345 -0.323 0.0862 0.8893 0.4491 14 H(1) Bbb -0.0017 -0.926 -0.331 -0.309 -0.2190 -0.4228 0.8794 Bcc 0.0035 1.893 0.676 0.632 0.9719 -0.1741 0.1583 Baa -0.0111 -1.486 -0.530 -0.496 0.8011 -0.5891 -0.1062 15 C(13) Bbb -0.0032 -0.425 -0.152 -0.142 0.5973 0.7751 0.2061 Bcc 0.0142 1.911 0.682 0.638 -0.0391 -0.2286 0.9727 Baa -0.0079 -4.206 -1.501 -1.403 0.9545 -0.1795 0.2383 16 H(1) Bbb -0.0071 -3.764 -1.343 -1.256 0.1367 0.9731 0.1856 Bcc 0.0149 7.971 2.844 2.659 -0.2652 -0.1445 0.9533 Baa -0.0032 -1.710 -0.610 -0.570 0.7125 -0.6943 -0.1019 17 H(1) Bbb -0.0028 -1.476 -0.527 -0.492 0.6178 0.5518 0.5602 Bcc 0.0060 3.185 1.137 1.063 -0.3328 -0.4621 0.8220 Baa -0.0055 -2.916 -1.041 -0.973 0.9835 0.1580 -0.0881 18 H(1) Bbb -0.0050 -2.687 -0.959 -0.896 -0.0846 0.8320 0.5482 Bcc 0.0105 5.603 1.999 1.869 0.1599 -0.5318 0.8317 Baa -0.8701 62.961 22.466 21.001 0.0772 0.8276 0.5560 19 O(17) Bbb -0.7770 56.223 20.062 18.754 -0.5119 -0.4456 0.7344 Bcc 1.6471 -119.183 -42.528 -39.755 0.8556 -0.3413 0.3893 Baa -1.5234 110.231 39.333 36.769 0.2695 0.9351 0.2300 20 O(17) Bbb -1.4784 106.974 38.171 35.683 -0.4363 -0.0944 0.8948 Bcc 3.0018 -217.205 -77.504 -72.452 0.8585 -0.3415 0.3826 Baa -0.0137 0.989 0.353 0.330 0.3595 -0.4304 0.8280 21 O(17) Bbb -0.0101 0.733 0.261 0.244 0.0887 0.8990 0.4288 Bcc 0.0238 -1.722 -0.614 -0.574 0.9289 0.0808 -0.3614 Baa -0.0032 0.229 0.082 0.077 -0.3857 0.5630 0.7310 22 O(17) Bbb -0.0017 0.124 0.044 0.041 0.4920 -0.5447 0.6791 Bcc 0.0049 -0.353 -0.126 -0.118 0.7805 0.6216 -0.0669 Baa -0.0013 -0.698 -0.249 -0.233 0.3858 -0.2078 0.8989 23 H(1) Bbb -0.0011 -0.578 -0.206 -0.193 0.6674 -0.6099 -0.4274 Bcc 0.0024 1.276 0.455 0.426 0.6370 0.7648 -0.0966 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7476 0.0004 0.0006 0.0007 1.9918 9.5845 Low frequencies --- 54.2024 91.6050 104.5438 Diagonal vibrational polarizability: 40.8966361 12.3172896 41.6600089 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 -- 54.1804 91.6031 104.5400 Red. masses -- 5.0742 3.1965 6.9180 Frc consts -- 0.0088 0.0158 0.0445 IR Inten -- 1.4342 3.9387 4.4427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.22 -0.01 -0.01 -0.02 0.02 -0.03 -0.09 2 1 -0.08 0.04 0.27 0.05 -0.03 0.00 0.00 -0.06 -0.13 3 1 0.01 -0.13 0.23 -0.05 -0.03 0.00 0.00 0.06 -0.10 4 1 -0.03 -0.09 0.28 0.00 0.04 -0.07 0.01 -0.08 -0.12 5 6 0.02 0.00 0.07 -0.04 -0.02 0.00 0.07 -0.05 0.02 6 6 0.03 0.03 0.03 -0.04 0.00 0.02 0.08 -0.02 0.04 7 1 0.09 0.13 0.01 -0.04 0.06 0.02 0.06 -0.06 0.04 8 6 0.00 -0.02 0.13 0.00 -0.02 0.11 0.05 -0.01 -0.01 9 1 -0.01 0.01 0.19 0.11 -0.06 0.32 0.07 -0.01 0.09 10 1 0.00 -0.11 0.13 -0.18 -0.15 0.10 -0.09 -0.02 -0.01 11 6 0.00 0.00 0.17 0.14 0.19 -0.07 0.11 -0.03 -0.19 12 1 0.00 -0.02 0.11 0.03 0.22 -0.34 0.10 -0.07 -0.35 13 1 -0.01 -0.03 0.24 0.15 0.15 0.04 0.01 -0.06 -0.20 14 1 -0.01 0.09 0.17 0.36 0.38 -0.04 0.28 0.02 -0.18 15 6 0.04 0.13 0.04 -0.01 -0.03 -0.01 0.07 -0.15 0.05 16 1 0.12 0.17 -0.09 -0.01 -0.04 0.01 0.10 -0.16 0.08 17 1 0.00 0.27 0.11 0.00 -0.04 0.00 0.04 -0.15 0.02 18 1 0.02 0.07 0.08 -0.01 -0.04 -0.03 0.05 -0.21 0.04 19 8 0.07 -0.13 0.00 -0.06 0.00 -0.01 0.15 -0.02 0.11 20 8 -0.14 -0.01 -0.23 -0.11 0.02 -0.03 -0.40 0.17 -0.05 21 8 -0.01 -0.03 -0.12 -0.09 0.02 -0.02 0.11 -0.03 0.09 22 8 0.03 0.07 -0.24 0.19 -0.15 0.02 -0.19 0.14 0.06 23 1 0.04 0.05 -0.32 0.05 -0.11 0.35 -0.07 0.10 -0.25 4 5 6 A A A Frequencies -- 116.6840 193.6948 200.8184 Red. masses -- 2.8037 1.9238 1.7968 Frc consts -- 0.0225 0.0425 0.0427 IR Inten -- 1.7732 4.6859 3.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.11 0.00 0.04 0.05 0.02 -0.01 2 1 0.01 0.03 0.03 0.09 -0.02 0.01 0.07 0.01 0.00 3 1 0.06 0.03 0.03 0.19 -0.03 0.01 0.08 -0.02 -0.01 4 1 0.03 0.03 0.07 0.11 0.05 0.12 0.06 0.06 0.01 5 6 0.01 0.02 0.02 0.00 -0.02 0.00 0.00 0.01 -0.04 6 6 -0.02 -0.04 0.07 -0.01 -0.07 -0.02 -0.01 -0.02 -0.07 7 1 -0.03 -0.02 0.08 -0.01 -0.10 -0.02 -0.05 -0.04 -0.06 8 6 -0.05 -0.07 0.11 0.08 -0.03 -0.06 0.01 -0.04 0.00 9 1 0.02 -0.07 0.31 0.11 -0.11 -0.14 0.03 -0.03 0.06 10 1 -0.26 -0.17 0.10 0.16 0.03 -0.05 0.01 -0.13 -0.01 11 6 0.07 0.02 -0.12 0.08 0.10 0.05 0.02 0.05 0.05 12 1 0.02 -0.04 -0.43 -0.05 0.37 0.44 0.05 -0.09 -0.24 13 1 -0.05 -0.06 -0.03 0.41 0.32 -0.21 -0.08 -0.12 0.37 14 1 0.32 0.20 -0.10 -0.10 -0.26 0.01 0.08 0.43 0.10 15 6 0.08 0.08 -0.02 -0.03 0.04 0.01 -0.14 0.04 0.00 16 1 -0.08 0.07 0.02 -0.07 0.04 -0.01 0.09 0.08 -0.14 17 1 0.24 -0.05 0.02 -0.03 0.03 0.01 -0.40 0.29 -0.04 18 1 0.15 0.27 -0.12 -0.02 0.07 0.03 -0.25 -0.21 0.22 19 8 -0.12 0.05 -0.06 -0.07 0.04 -0.01 0.07 0.00 0.00 20 8 0.11 -0.03 0.01 -0.05 0.03 0.02 0.04 0.02 -0.03 21 8 0.03 -0.11 0.04 -0.02 -0.07 -0.01 0.05 -0.04 0.00 22 8 -0.13 0.05 -0.04 -0.08 -0.04 -0.02 -0.08 -0.04 0.07 23 1 0.00 0.02 -0.33 0.05 -0.02 -0.16 0.10 0.00 -0.11 7 8 9 A A A Frequencies -- 234.6448 259.2861 278.2491 Red. masses -- 1.3087 2.0262 1.3705 Frc consts -- 0.0425 0.0803 0.0625 IR Inten -- 0.7755 10.5796 37.6131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 0.07 -0.02 0.03 -0.05 -0.03 0.05 2 1 0.07 0.01 0.03 0.12 -0.03 0.05 0.26 0.03 0.32 3 1 -0.20 0.02 0.02 0.04 -0.06 0.05 -0.38 -0.19 0.21 4 1 -0.04 0.04 -0.21 0.08 0.03 0.00 -0.03 0.05 -0.31 5 6 -0.01 0.01 0.01 0.02 -0.03 0.03 -0.01 0.00 0.00 6 6 -0.01 0.01 0.05 0.03 -0.03 0.02 0.00 0.01 -0.02 7 1 -0.02 0.03 0.06 0.07 -0.03 0.01 0.01 -0.02 -0.02 8 6 -0.03 0.00 0.06 0.09 -0.01 -0.03 0.02 0.03 -0.07 9 1 -0.02 0.00 0.09 0.06 -0.01 -0.12 0.01 0.01 -0.15 10 1 -0.09 0.01 0.05 0.15 0.06 -0.03 0.09 0.09 -0.06 11 6 0.01 -0.01 -0.05 0.05 -0.10 0.00 -0.01 0.04 0.00 12 1 -0.07 0.13 0.15 0.15 -0.25 -0.15 0.02 -0.02 -0.08 13 1 0.10 0.14 -0.32 -0.11 -0.21 0.15 -0.04 -0.03 0.14 14 1 0.02 -0.32 -0.08 0.08 0.08 0.02 -0.04 0.19 0.02 15 6 -0.02 -0.01 0.02 0.06 0.00 0.01 0.05 -0.01 -0.02 16 1 0.36 0.04 -0.13 0.40 0.05 -0.16 0.10 -0.01 -0.02 17 1 -0.30 0.33 0.03 -0.15 0.31 0.06 0.08 0.01 0.01 18 1 -0.16 -0.39 0.17 -0.06 -0.33 0.11 0.05 -0.04 -0.08 19 8 -0.01 0.01 0.00 -0.13 0.06 -0.03 -0.04 0.01 0.00 20 8 0.04 0.00 -0.03 -0.03 0.01 0.04 -0.04 -0.01 0.07 21 8 0.04 -0.04 0.03 -0.09 0.07 -0.02 0.03 -0.02 -0.01 22 8 0.03 0.01 -0.02 -0.01 0.04 -0.04 0.01 -0.02 0.00 23 1 0.09 0.01 -0.11 -0.35 -0.04 0.29 0.44 0.10 -0.36 10 11 12 A A A Frequencies -- 291.3289 304.2804 320.2817 Red. masses -- 2.1439 2.4932 1.3526 Frc consts -- 0.1072 0.1360 0.0817 IR Inten -- 17.8486 23.0441 33.7354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.01 0.14 0.02 -0.02 -0.02 0.00 0.00 2 1 0.01 0.08 0.15 0.47 -0.06 0.13 -0.36 0.00 -0.22 3 1 -0.33 -0.07 0.11 -0.08 -0.08 0.08 0.32 0.14 -0.16 4 1 -0.09 -0.06 -0.20 0.18 0.23 -0.32 -0.06 -0.15 0.39 5 6 0.03 0.02 -0.02 0.02 -0.01 0.02 0.01 0.00 0.01 6 6 0.00 -0.03 -0.05 0.00 0.02 -0.01 -0.02 0.00 0.00 7 1 0.03 -0.02 -0.06 0.05 0.09 -0.03 0.01 0.00 -0.01 8 6 -0.04 -0.07 0.01 -0.03 -0.02 0.08 -0.03 0.01 -0.02 9 1 -0.01 -0.06 0.09 -0.03 0.03 0.22 -0.03 0.00 -0.02 10 1 -0.07 -0.15 0.00 -0.13 -0.14 0.08 -0.02 0.01 -0.01 11 6 -0.01 0.03 0.01 -0.01 -0.06 -0.01 -0.03 0.03 -0.01 12 1 -0.08 0.12 0.06 -0.03 -0.02 0.07 -0.04 0.03 -0.03 13 1 0.10 0.08 -0.03 -0.01 0.00 -0.15 -0.02 0.02 0.02 14 1 -0.02 -0.03 0.00 0.03 -0.21 -0.02 -0.03 0.05 -0.01 15 6 0.11 0.09 -0.06 0.02 -0.03 0.02 0.12 -0.01 -0.02 16 1 0.20 0.11 -0.16 -0.04 -0.04 0.06 0.35 0.03 -0.11 17 1 0.14 0.19 0.05 0.07 -0.10 0.01 0.05 0.18 0.06 18 1 0.11 0.04 -0.12 0.05 0.03 -0.02 0.06 -0.21 -0.06 19 8 0.13 0.03 0.04 0.06 -0.02 0.02 0.02 0.00 0.01 20 8 0.01 0.05 0.07 0.04 0.00 -0.06 0.00 0.01 0.03 21 8 -0.02 -0.03 -0.06 -0.17 0.12 -0.08 -0.06 0.01 -0.02 22 8 -0.09 -0.08 0.00 -0.09 -0.04 0.06 -0.01 -0.06 0.03 23 1 -0.52 -0.18 0.40 0.41 0.16 -0.19 0.39 0.08 -0.25 13 14 15 A A A Frequencies -- 331.5619 359.5179 372.6952 Red. masses -- 2.8857 3.1216 2.5971 Frc consts -- 0.1869 0.2377 0.2125 IR Inten -- 7.0632 5.2018 4.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 -0.04 0.19 -0.07 0.05 -0.03 -0.02 0.18 2 1 0.24 -0.06 -0.06 0.27 -0.07 0.10 -0.14 0.20 0.31 3 1 -0.02 0.14 -0.01 0.30 -0.27 0.06 0.02 -0.24 0.21 4 1 0.11 0.20 -0.20 0.23 0.13 0.14 -0.05 -0.11 0.32 5 6 0.00 0.02 0.11 0.02 -0.05 -0.09 0.02 0.05 -0.04 6 6 -0.04 -0.04 0.07 -0.02 0.03 -0.02 0.02 0.02 -0.06 7 1 0.03 -0.13 0.06 -0.09 0.03 -0.01 0.03 0.03 -0.07 8 6 -0.07 0.04 -0.11 -0.15 0.02 0.03 -0.03 -0.02 0.01 9 1 -0.06 -0.03 -0.28 -0.16 0.08 0.18 -0.02 0.02 0.13 10 1 0.05 0.22 -0.10 -0.25 -0.08 0.02 -0.08 -0.14 0.01 11 6 -0.11 0.13 0.00 -0.14 0.11 -0.02 -0.01 0.00 0.00 12 1 -0.11 0.10 -0.11 -0.22 0.21 0.01 -0.04 0.04 0.04 13 1 -0.06 0.05 0.21 -0.03 0.16 -0.06 0.02 0.03 -0.04 14 1 -0.16 0.36 0.02 -0.13 0.06 -0.02 -0.02 -0.05 -0.01 15 6 0.10 -0.10 0.12 0.03 -0.03 -0.11 0.00 -0.20 0.02 16 1 0.18 -0.11 0.19 0.18 -0.01 -0.18 0.07 -0.26 0.30 17 1 0.11 -0.11 0.12 -0.06 0.11 -0.09 -0.07 -0.34 -0.15 18 1 0.08 -0.18 0.02 -0.02 -0.18 -0.07 -0.04 -0.34 -0.01 19 8 0.01 -0.02 0.06 0.02 -0.06 -0.05 -0.03 0.11 -0.07 20 8 0.07 0.02 -0.14 -0.06 -0.09 0.11 0.05 0.10 -0.06 21 8 -0.04 -0.08 0.03 0.07 0.03 0.04 0.05 0.01 -0.05 22 8 -0.02 -0.02 -0.06 0.03 0.10 -0.01 -0.03 -0.02 0.03 23 1 -0.28 -0.11 0.12 -0.23 0.01 0.15 -0.08 -0.03 0.09 16 17 18 A A A Frequencies -- 460.9323 511.3317 550.7564 Red. masses -- 4.2187 3.2334 3.2831 Frc consts -- 0.5281 0.4981 0.5867 IR Inten -- 1.1537 5.5924 1.4310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.06 0.04 0.15 0.04 -0.02 0.20 0.05 2 1 -0.03 -0.08 -0.20 0.11 0.09 0.03 0.07 0.13 0.04 3 1 -0.08 0.31 -0.10 0.16 0.06 0.02 0.06 0.14 0.03 4 1 -0.03 0.01 -0.17 0.07 0.35 0.13 0.01 0.39 0.08 5 6 0.06 0.02 0.12 -0.08 0.10 -0.04 -0.15 0.10 -0.01 6 6 0.15 0.05 -0.14 -0.05 0.13 0.01 -0.09 -0.05 -0.12 7 1 0.34 0.06 -0.18 -0.09 0.27 0.01 -0.14 -0.19 -0.10 8 6 -0.05 -0.05 -0.02 0.07 0.19 0.09 0.01 -0.18 -0.07 9 1 -0.08 0.10 0.27 0.07 0.12 -0.10 0.06 -0.18 0.08 10 1 -0.18 -0.33 -0.03 0.17 0.32 0.09 0.00 -0.40 -0.08 11 6 -0.05 0.03 0.01 0.06 -0.03 -0.01 0.07 -0.06 0.02 12 1 -0.10 0.12 0.08 0.20 -0.19 -0.02 0.00 0.02 0.04 13 1 0.09 0.07 0.03 -0.23 -0.05 -0.16 0.21 -0.04 0.07 14 1 -0.12 0.03 0.01 0.16 -0.17 -0.02 0.03 -0.02 0.02 15 6 0.05 0.04 0.17 0.01 -0.03 -0.05 0.02 -0.03 -0.05 16 1 0.06 0.04 0.16 0.14 -0.06 0.09 0.25 -0.05 0.09 17 1 0.02 0.05 0.14 0.03 -0.07 -0.06 0.15 -0.05 0.04 18 1 0.04 0.02 0.20 -0.01 -0.15 -0.19 0.01 -0.19 -0.37 19 8 -0.18 -0.07 0.00 0.01 -0.08 0.01 0.00 -0.07 0.09 20 8 -0.06 -0.12 0.01 -0.05 -0.09 0.04 -0.01 -0.05 -0.01 21 8 0.18 0.07 -0.17 0.07 -0.09 -0.07 0.00 0.04 0.06 22 8 -0.05 -0.03 0.08 -0.09 -0.14 -0.01 0.07 0.12 0.01 23 1 -0.06 -0.01 0.14 -0.17 -0.15 0.10 0.02 0.08 -0.02 19 20 21 A A A Frequencies -- 608.8293 775.2948 788.1275 Red. masses -- 3.8739 2.2339 1.8016 Frc consts -- 0.8460 0.7911 0.6593 IR Inten -- 5.4791 3.6200 1.5600 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.18 -0.02 -0.01 -0.05 -0.01 0.01 0.04 0.00 2 1 0.13 -0.31 -0.07 0.07 -0.19 -0.08 -0.08 0.18 0.07 3 1 0.16 -0.24 -0.06 0.05 -0.01 -0.04 -0.06 0.02 0.03 4 1 0.06 0.05 0.06 0.01 0.07 -0.02 -0.01 -0.10 0.00 5 6 -0.19 -0.13 0.06 -0.08 -0.03 0.03 0.08 0.03 -0.03 6 6 -0.04 0.05 -0.09 -0.08 0.03 -0.10 0.07 -0.01 0.03 7 1 -0.03 0.12 -0.09 -0.16 -0.12 -0.08 0.09 -0.15 0.03 8 6 0.02 0.07 0.03 0.04 0.08 -0.05 0.05 0.08 -0.06 9 1 0.02 0.09 0.10 0.19 0.10 0.42 0.16 0.14 0.46 10 1 -0.02 -0.04 0.02 -0.27 -0.31 -0.06 -0.39 -0.22 -0.07 11 6 0.01 0.00 0.00 0.03 0.02 0.00 0.00 0.03 -0.02 12 1 0.07 -0.06 0.03 0.29 -0.19 0.21 0.23 -0.13 0.25 13 1 -0.10 -0.01 -0.07 -0.19 -0.06 0.01 -0.11 -0.06 0.11 14 1 0.02 -0.08 -0.01 -0.23 -0.10 -0.02 -0.38 0.00 -0.03 15 6 -0.02 -0.01 -0.07 0.03 0.03 0.15 -0.01 -0.01 -0.11 16 1 0.07 0.06 -0.36 0.12 0.03 0.18 -0.07 -0.02 -0.11 17 1 0.26 0.16 0.31 0.12 0.04 0.25 -0.10 -0.02 -0.20 18 1 0.05 0.09 -0.38 0.04 -0.01 0.02 -0.03 -0.01 0.01 19 8 -0.09 0.05 0.22 0.07 0.03 -0.14 -0.06 -0.03 0.11 20 8 0.09 0.11 -0.10 -0.01 0.01 0.03 0.01 -0.01 -0.02 21 8 0.12 0.00 -0.05 -0.02 -0.04 0.06 -0.04 -0.02 0.05 22 8 0.00 0.00 0.03 0.01 0.00 -0.02 -0.01 -0.03 -0.03 23 1 -0.04 -0.01 0.04 -0.02 -0.02 -0.03 0.00 -0.02 -0.03 22 23 24 A A A Frequencies -- 835.4626 937.2636 954.2160 Red. masses -- 2.8598 1.8076 1.4113 Frc consts -- 1.1761 0.9356 0.7571 IR Inten -- 3.4891 3.8981 1.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.08 -0.01 -0.09 -0.04 -0.01 0.09 -0.07 2 1 0.13 -0.23 -0.10 0.08 -0.14 -0.02 -0.05 0.45 0.25 3 1 0.07 0.24 -0.01 0.13 -0.23 -0.06 0.04 -0.38 0.01 4 1 -0.01 0.44 0.06 0.02 0.08 0.05 -0.02 0.07 0.21 5 6 -0.13 -0.12 0.13 -0.03 0.09 -0.04 0.00 -0.05 -0.06 6 6 0.16 -0.01 0.13 -0.02 0.09 0.11 -0.03 -0.01 0.03 7 1 0.35 0.01 0.10 -0.03 0.26 0.10 -0.06 0.09 0.03 8 6 0.01 -0.02 -0.03 -0.06 -0.05 -0.06 -0.01 -0.01 0.00 9 1 0.00 0.04 0.09 -0.01 -0.08 -0.02 0.04 -0.06 -0.01 10 1 -0.19 0.05 -0.03 -0.30 0.16 -0.06 -0.10 0.09 0.00 11 6 -0.01 -0.01 -0.03 0.09 -0.08 -0.04 0.02 -0.01 -0.02 12 1 -0.04 0.06 0.09 0.03 0.06 0.19 0.05 -0.01 0.08 13 1 0.16 -0.03 0.16 0.46 -0.13 0.34 0.05 -0.04 0.08 14 1 -0.22 0.12 -0.02 -0.29 0.18 -0.01 -0.13 0.04 -0.02 15 6 -0.07 -0.07 -0.10 0.02 0.06 0.02 0.02 -0.07 0.09 16 1 -0.09 -0.02 -0.34 0.08 0.00 0.28 -0.11 0.03 -0.37 17 1 0.05 0.06 0.10 -0.05 -0.07 -0.13 0.09 0.20 0.35 18 1 -0.03 0.04 -0.21 -0.03 -0.10 0.01 0.11 0.24 0.18 19 8 0.08 0.04 -0.12 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 0.01 -0.03 0.02 0.02 -0.02 0.01 0.00 -0.03 22 8 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.01 0.01 23 1 0.01 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.02 25 26 27 A A A Frequencies -- 959.7712 1007.2641 1025.6298 Red. masses -- 2.5592 2.1971 1.3282 Frc consts -- 1.3889 1.3134 0.8232 IR Inten -- 29.2226 7.7776 0.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 0.05 0.04 0.09 -0.10 -0.01 0.00 2 1 0.03 0.08 0.07 -0.09 -0.06 -0.10 0.20 -0.23 -0.02 3 1 0.08 -0.21 -0.02 -0.18 0.47 0.08 0.22 -0.16 -0.08 4 1 0.00 0.13 0.10 0.01 -0.23 -0.18 -0.02 0.48 0.14 5 6 -0.01 0.00 -0.03 0.07 -0.07 0.07 0.01 0.00 0.00 6 6 0.14 0.13 -0.09 -0.14 0.08 -0.07 -0.01 0.02 -0.02 7 1 0.06 -0.10 -0.05 -0.18 0.08 -0.06 0.09 -0.09 -0.03 8 6 -0.01 0.02 -0.03 -0.12 0.05 -0.05 -0.01 0.00 -0.02 9 1 -0.33 0.39 0.02 -0.18 0.11 -0.06 -0.01 0.00 0.00 10 1 0.15 -0.19 -0.04 -0.18 0.07 -0.05 0.05 -0.11 -0.03 11 6 0.00 -0.07 0.04 0.13 -0.07 0.03 0.01 0.01 0.03 12 1 -0.31 0.20 -0.19 0.06 0.01 0.07 0.04 -0.04 -0.04 13 1 0.33 0.06 -0.02 0.30 -0.06 0.14 -0.10 0.03 -0.08 14 1 0.32 0.07 0.06 0.10 0.03 0.05 0.13 -0.08 0.02 15 6 -0.01 -0.02 0.04 0.04 -0.08 -0.05 0.10 -0.01 -0.02 16 1 0.01 0.02 -0.09 -0.20 -0.02 -0.35 -0.24 -0.02 -0.06 17 1 0.07 0.06 0.16 -0.09 0.07 -0.05 -0.23 0.01 -0.30 18 1 0.02 0.06 -0.04 0.06 0.13 0.24 0.07 0.10 0.51 19 8 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.02 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 8 -0.04 0.03 0.19 0.01 -0.01 0.01 -0.02 -0.04 -0.01 22 8 -0.04 -0.10 -0.11 0.00 0.00 0.00 0.01 0.02 0.02 23 1 0.01 -0.06 -0.07 -0.01 -0.01 0.00 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5109 1081.5928 1123.2384 Red. masses -- 4.2418 2.4494 2.1777 Frc consts -- 2.7058 1.6882 1.6188 IR Inten -- 1.0275 6.1703 13.0525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.01 0.01 0.05 0.03 -0.03 -0.02 2 1 0.06 -0.15 -0.06 -0.01 -0.09 -0.07 -0.02 0.03 0.01 3 1 0.02 0.15 -0.01 -0.04 0.21 0.02 -0.01 -0.06 0.00 4 1 -0.01 0.11 -0.02 0.01 0.00 -0.07 0.02 -0.12 -0.01 5 6 0.02 -0.03 0.00 0.02 -0.03 -0.02 0.03 0.06 0.05 6 6 -0.11 -0.03 0.05 -0.01 0.16 -0.06 0.05 0.19 0.02 7 1 -0.25 0.07 0.06 -0.19 0.50 -0.05 0.26 0.24 -0.01 8 6 0.04 -0.11 0.03 0.19 -0.09 0.07 -0.09 -0.13 -0.07 9 1 0.32 -0.46 -0.08 0.22 -0.13 0.02 0.12 -0.38 -0.16 10 1 0.09 -0.03 0.03 0.22 -0.09 0.07 0.14 -0.16 -0.07 11 6 -0.05 0.07 -0.04 -0.13 -0.02 -0.12 0.04 0.09 0.04 12 1 0.13 -0.11 0.05 -0.27 0.16 0.00 0.35 -0.24 0.03 13 1 -0.30 -0.01 -0.05 0.16 -0.03 0.11 -0.39 0.02 -0.13 14 1 -0.19 -0.07 -0.06 -0.38 0.22 -0.10 0.07 -0.26 0.00 15 6 0.04 -0.02 -0.01 0.03 -0.02 0.00 -0.05 -0.04 -0.02 16 1 -0.12 -0.01 -0.10 -0.07 0.00 -0.10 0.02 0.00 -0.19 17 1 -0.09 0.03 -0.09 -0.04 0.03 -0.02 0.05 0.05 0.13 18 1 0.04 0.08 0.25 0.04 0.08 0.16 0.00 0.06 -0.16 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 -0.01 20 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 21 8 0.16 0.27 0.12 -0.06 -0.08 0.02 -0.04 -0.05 0.03 22 8 -0.09 -0.17 -0.17 0.02 0.02 0.03 0.00 0.00 0.01 23 1 0.13 0.03 0.04 -0.05 -0.04 -0.04 -0.03 -0.03 -0.02 31 32 33 A A A Frequencies -- 1155.2200 1179.6395 1247.4785 Red. masses -- 2.1014 2.2046 2.3504 Frc consts -- 1.6523 1.8075 2.1551 IR Inten -- 25.2889 4.5678 2.2487 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.02 -0.05 0.05 0.02 -0.06 -0.02 2 1 -0.14 0.36 0.12 0.08 -0.29 -0.12 0.05 -0.13 -0.06 3 1 -0.14 -0.22 0.06 0.08 0.14 -0.03 0.05 -0.21 -0.01 4 1 0.01 -0.33 0.08 0.00 0.04 -0.11 0.00 -0.21 -0.03 5 6 -0.13 -0.04 0.13 0.09 0.13 -0.08 -0.03 0.23 0.11 6 6 -0.09 0.07 0.09 -0.08 0.02 0.15 -0.04 -0.03 -0.06 7 1 0.16 -0.04 0.06 -0.17 -0.13 0.17 0.33 -0.50 -0.09 8 6 0.07 0.01 -0.08 0.08 0.02 -0.11 0.01 0.02 0.11 9 1 0.14 0.02 0.16 0.11 0.10 0.22 -0.03 0.00 -0.07 10 1 0.06 -0.37 -0.09 -0.02 -0.35 -0.12 0.22 0.05 0.12 11 6 -0.05 -0.03 0.04 -0.05 -0.04 0.05 0.01 -0.02 -0.08 12 1 -0.21 0.07 -0.17 -0.22 0.07 -0.19 -0.01 0.07 0.14 13 1 0.06 0.06 -0.10 0.07 0.08 -0.13 0.09 -0.08 0.14 14 1 0.21 0.00 0.04 0.26 0.00 0.06 -0.23 0.11 -0.06 15 6 0.05 0.03 -0.06 -0.06 -0.08 0.03 0.01 -0.09 -0.03 16 1 -0.13 -0.02 0.14 0.05 0.00 -0.28 -0.13 -0.02 -0.33 17 1 -0.15 -0.05 -0.28 0.11 0.13 0.32 -0.10 0.14 0.04 18 1 -0.02 -0.08 0.18 0.05 0.17 -0.12 0.08 0.19 0.03 19 8 0.03 0.03 -0.02 -0.01 -0.03 -0.01 0.03 0.06 -0.01 20 8 -0.01 -0.03 0.00 0.00 0.02 0.01 -0.03 -0.08 -0.01 21 8 0.04 0.01 -0.03 0.02 0.00 -0.07 0.00 0.01 0.01 22 8 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 23 1 0.02 0.03 0.05 0.03 0.05 0.09 0.01 0.02 0.03 34 35 36 A A A Frequencies -- 1271.3077 1283.4749 1313.0513 Red. masses -- 3.0733 5.6222 1.3120 Frc consts -- 2.9266 5.4567 1.3328 IR Inten -- 9.0813 5.4609 0.3588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.07 0.00 -0.02 0.06 0.01 0.01 0.01 2 1 0.26 0.03 0.18 -0.05 -0.17 -0.12 -0.03 0.03 0.00 3 1 0.23 -0.27 -0.11 -0.03 0.17 0.03 -0.03 0.08 0.01 4 1 -0.05 0.30 0.26 0.00 -0.03 -0.13 0.01 0.03 -0.01 5 6 0.27 -0.09 0.17 -0.08 0.01 -0.13 -0.01 -0.06 -0.05 6 6 -0.12 0.04 -0.03 0.10 -0.06 0.02 0.01 0.06 0.07 7 1 -0.14 -0.08 -0.02 -0.44 0.37 0.08 -0.26 -0.37 0.15 8 6 0.01 0.03 0.01 0.01 -0.03 -0.07 -0.03 -0.02 0.02 9 1 0.12 -0.09 0.01 -0.02 0.05 0.06 -0.33 0.25 -0.07 10 1 0.03 -0.07 0.01 -0.28 0.17 -0.07 0.51 -0.40 0.03 11 6 -0.01 -0.03 -0.01 -0.01 0.02 0.06 0.03 0.04 -0.07 12 1 -0.08 0.05 0.00 0.00 -0.04 -0.11 0.17 -0.03 0.16 13 1 0.10 -0.01 0.03 -0.10 0.07 -0.12 -0.03 -0.07 0.13 14 1 0.00 0.06 0.00 0.14 -0.08 0.05 -0.19 -0.02 -0.07 15 6 -0.10 0.05 -0.04 0.04 -0.01 0.02 0.00 0.02 0.00 16 1 0.22 0.04 0.02 -0.06 -0.02 0.06 0.04 0.00 0.08 17 1 0.12 -0.23 -0.06 -0.01 0.08 0.05 0.05 -0.04 0.01 18 1 -0.11 -0.17 -0.42 0.04 0.05 0.18 -0.02 -0.02 0.06 19 8 0.02 0.10 0.01 0.08 0.35 0.13 0.00 0.02 0.01 20 8 -0.03 -0.09 -0.03 -0.08 -0.33 -0.11 0.00 -0.02 -0.01 21 8 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.02 0.04 0.05 -0.02 -0.03 -0.04 0.04 0.05 0.07 37 38 39 A A A Frequencies -- 1349.7673 1367.7373 1398.9041 Red. masses -- 1.3449 1.2704 1.2188 Frc consts -- 1.4437 1.4003 1.4052 IR Inten -- 2.5948 4.0615 29.0409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.05 -0.01 2 1 0.09 -0.04 0.01 0.01 -0.03 -0.01 -0.10 0.12 0.07 3 1 0.02 -0.14 0.00 0.03 0.05 -0.01 -0.04 0.07 -0.02 4 1 -0.02 -0.09 0.07 0.00 0.03 -0.04 0.05 0.20 0.01 5 6 0.01 0.06 0.09 0.02 -0.02 -0.06 0.00 0.03 0.04 6 6 -0.01 -0.07 0.00 -0.09 -0.07 0.02 0.02 -0.05 0.01 7 1 -0.29 0.50 0.02 0.71 0.47 -0.15 -0.17 0.20 0.03 8 6 0.06 -0.06 -0.02 -0.01 0.04 0.00 -0.04 0.05 -0.01 9 1 -0.47 0.49 -0.01 -0.10 0.13 -0.01 0.08 -0.07 0.02 10 1 -0.05 -0.03 -0.03 0.22 -0.29 -0.01 0.22 -0.24 -0.01 11 6 0.03 0.04 0.00 0.02 0.00 -0.02 0.00 -0.01 -0.02 12 1 0.06 -0.02 -0.04 0.01 0.02 0.05 0.03 -0.01 0.07 13 1 -0.17 0.01 -0.05 0.01 -0.03 0.04 0.07 -0.01 0.03 14 1 -0.12 -0.07 -0.02 -0.06 0.02 -0.02 0.03 0.05 -0.01 15 6 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 16 1 -0.08 0.02 -0.15 0.09 -0.02 0.11 -0.01 0.01 -0.07 17 1 -0.10 -0.02 -0.11 0.11 0.01 0.12 -0.05 0.00 -0.05 18 1 0.02 -0.02 -0.11 -0.02 0.02 0.10 0.02 0.03 -0.05 19 8 0.00 -0.02 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 20 8 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.05 -0.01 22 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.01 0.04 23 1 0.03 0.05 0.06 0.03 0.04 0.04 -0.36 -0.48 -0.58 40 41 42 A A A Frequencies -- 1408.4542 1419.0370 1424.4336 Red. masses -- 1.3219 1.3709 1.3057 Frc consts -- 1.5450 1.6264 1.5609 IR Inten -- 8.5995 52.9002 5.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.02 0.00 0.06 0.03 -0.01 0.02 0.01 2 1 -0.14 0.26 0.20 0.00 -0.15 -0.17 0.03 -0.06 -0.05 3 1 -0.06 0.29 -0.07 0.08 -0.21 0.05 0.04 -0.09 0.01 4 1 0.07 0.32 0.04 -0.03 -0.15 -0.14 -0.02 -0.07 -0.04 5 6 0.02 0.02 0.02 0.00 -0.05 -0.06 0.01 -0.01 0.00 6 6 -0.04 0.03 0.00 -0.06 0.06 0.02 -0.04 0.02 0.00 7 1 0.08 -0.18 -0.01 0.30 -0.25 -0.02 0.10 -0.08 -0.02 8 6 0.06 -0.06 0.00 0.05 -0.05 0.00 0.06 -0.05 0.01 9 1 -0.18 0.18 0.00 -0.15 0.14 -0.03 -0.16 0.18 0.00 10 1 -0.20 0.21 0.00 -0.17 0.14 0.00 -0.14 0.16 0.01 11 6 0.03 0.01 0.02 0.04 0.00 0.02 -0.11 0.06 -0.04 12 1 -0.10 0.09 -0.14 -0.14 0.12 -0.16 0.34 -0.34 0.18 13 1 -0.19 -0.01 -0.09 -0.22 -0.02 -0.09 0.38 0.06 0.27 14 1 -0.18 -0.03 0.01 -0.22 -0.03 0.01 0.45 -0.20 -0.03 15 6 -0.03 -0.02 -0.08 0.01 0.02 0.06 -0.01 0.00 -0.03 16 1 0.05 -0.09 0.30 0.02 0.08 -0.20 0.01 -0.03 0.10 17 1 0.20 0.17 0.27 -0.06 -0.18 -0.16 0.09 0.04 0.10 18 1 -0.04 0.05 0.26 0.00 -0.07 -0.15 -0.03 -0.02 0.10 19 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 -0.01 0.00 0.03 -0.01 0.00 0.01 0.00 22 8 0.01 0.00 0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 23 1 -0.07 -0.09 -0.11 -0.23 -0.30 -0.36 -0.10 -0.14 -0.16 43 44 45 A A A Frequencies -- 1427.4987 1488.0689 1489.7541 Red. masses -- 1.2626 1.0620 1.0580 Frc consts -- 1.5159 1.3856 1.3834 IR Inten -- 11.0397 1.3204 3.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.01 0.01 -0.01 0.01 0.03 0.00 -0.01 2 1 -0.20 0.28 0.19 -0.18 0.01 -0.10 -0.08 -0.09 -0.16 3 1 -0.06 0.35 -0.07 -0.03 -0.09 0.04 -0.31 -0.06 0.12 4 1 0.08 0.35 -0.01 0.03 0.12 -0.09 0.03 0.11 0.22 5 6 -0.01 0.00 -0.03 -0.01 0.03 0.01 -0.01 0.01 0.01 6 6 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 7 1 0.20 -0.05 -0.04 -0.05 0.01 0.01 0.00 0.03 -0.01 8 6 0.03 -0.02 0.01 0.02 0.02 0.03 -0.03 -0.02 -0.03 9 1 -0.06 0.06 -0.01 -0.04 -0.06 -0.34 0.07 0.06 0.43 10 1 -0.07 0.05 0.01 -0.25 -0.23 0.00 0.29 0.31 0.00 11 6 -0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 12 1 0.08 -0.08 0.04 0.03 -0.01 0.10 -0.01 -0.02 -0.11 13 1 0.09 0.01 0.08 -0.02 0.03 -0.09 0.05 -0.01 0.05 14 1 0.11 -0.06 -0.01 0.05 0.13 0.02 -0.05 -0.11 -0.01 15 6 0.02 0.01 0.10 -0.01 0.04 -0.01 -0.03 0.01 0.00 16 1 -0.03 0.10 -0.34 -0.04 0.09 -0.31 0.32 0.07 -0.20 17 1 -0.24 -0.18 -0.30 0.40 -0.36 0.06 0.18 -0.33 -0.08 18 1 0.06 -0.02 -0.33 -0.16 -0.33 0.32 -0.02 0.09 0.26 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.09 0.11 0.13 0.03 0.03 0.03 0.02 0.02 0.01 46 47 48 A A A Frequencies -- 1498.4761 1506.2553 1513.1751 Red. masses -- 1.0532 1.0446 1.0563 Frc consts -- 1.3933 1.3963 1.4250 IR Inten -- 1.5494 8.2768 8.3598 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.10 -0.18 -0.14 0.00 0.02 0.02 -0.24 0.01 -0.16 3 1 -0.47 0.03 0.15 0.06 0.00 -0.02 -0.02 -0.18 0.06 4 1 0.01 0.05 0.48 0.00 -0.02 -0.06 0.04 0.16 -0.15 5 6 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 7 1 0.03 -0.04 0.00 0.03 -0.03 0.00 0.00 0.02 0.00 8 6 0.03 0.01 0.02 -0.01 -0.03 0.00 0.00 -0.03 -0.03 9 1 -0.07 -0.03 -0.33 -0.06 0.06 0.12 -0.02 0.06 0.15 10 1 -0.26 -0.20 0.00 0.11 0.11 0.01 0.04 0.14 -0.02 11 6 0.00 -0.01 0.00 -0.02 -0.03 0.02 0.00 -0.02 -0.04 12 1 0.03 0.00 0.10 0.27 -0.29 0.08 -0.09 0.27 0.55 13 1 -0.04 0.02 -0.08 0.17 0.29 -0.56 -0.37 -0.14 0.01 14 1 0.05 0.12 0.01 -0.12 0.57 0.07 0.38 0.27 0.02 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.25 -0.02 0.09 0.04 0.00 0.01 0.00 -0.02 0.07 17 1 -0.15 0.04 -0.08 -0.02 0.00 -0.02 -0.06 0.07 0.00 18 1 0.10 0.29 -0.05 0.01 0.04 -0.01 0.02 0.05 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 0.02 0.02 49 50 51 A A A Frequencies -- 1514.7545 1524.1021 3052.5365 Red. masses -- 1.0540 1.0585 1.0369 Frc consts -- 1.4248 1.4487 5.6925 IR Inten -- 5.0025 9.9307 26.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 -0.02 0.00 0.02 0.00 0.00 0.00 2 1 0.49 0.00 0.34 -0.05 0.13 0.11 0.00 -0.01 0.01 3 1 0.09 0.37 -0.14 0.34 -0.03 -0.11 0.00 0.00 -0.01 4 1 -0.08 -0.34 0.25 -0.02 -0.08 -0.33 0.01 0.00 0.00 5 6 -0.03 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.02 0.00 -0.07 0.02 0.01 0.00 0.00 0.00 8 6 0.00 -0.02 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 9 1 0.00 0.02 0.07 -0.02 -0.02 -0.13 -0.01 -0.01 0.00 10 1 0.01 0.08 -0.01 -0.12 -0.08 0.00 0.00 0.00 -0.06 11 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.02 -0.03 12 1 -0.04 0.13 0.26 -0.01 0.01 0.00 0.35 0.34 -0.12 13 1 -0.18 -0.07 0.00 -0.01 -0.01 0.03 0.13 -0.45 -0.21 14 1 0.18 0.13 0.01 0.02 -0.03 0.00 -0.03 -0.07 0.69 15 6 0.00 0.01 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 16 1 0.03 0.04 -0.15 0.58 0.01 0.00 0.00 0.00 0.00 17 1 0.12 -0.17 -0.02 -0.07 -0.19 -0.18 0.00 0.00 0.00 18 1 -0.04 -0.08 0.13 0.11 0.47 0.18 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 -0.06 -0.06 0.01 0.01 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3061.8756 3063.9528 3069.1418 Red. masses -- 1.0352 1.0648 1.0391 Frc consts -- 5.7181 5.8897 5.7668 IR Inten -- 10.6191 5.9850 15.1259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 1 -0.25 -0.35 0.37 0.02 0.02 -0.03 -0.05 -0.07 0.08 3 1 -0.19 -0.10 -0.52 0.02 0.01 0.04 -0.04 -0.03 -0.12 4 1 0.55 -0.08 0.02 -0.04 0.01 0.00 0.11 -0.02 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 0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.05 -0.01 -0.29 -0.01 0.00 -0.05 8 6 0.00 0.00 0.00 -0.02 -0.02 -0.06 0.00 -0.01 -0.01 9 1 0.01 0.01 0.00 0.28 0.27 -0.11 0.07 0.06 -0.03 10 1 0.00 0.00 0.03 -0.03 -0.03 0.83 -0.01 -0.01 0.18 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.03 -0.10 -0.05 0.01 -0.02 -0.01 14 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 -0.04 16 1 0.01 -0.08 -0.01 0.01 -0.10 -0.02 -0.02 0.38 0.07 17 1 0.08 0.07 -0.09 0.07 0.06 -0.08 -0.35 -0.30 0.38 18 1 -0.14 0.04 -0.01 -0.12 0.04 -0.01 0.60 -0.20 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3081.2573 3113.4699 3127.4993 Red. masses -- 1.0829 1.0982 1.1021 Frc consts -- 6.0575 6.2720 6.3515 IR Inten -- 10.7906 2.5031 28.9095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.16 0.05 0.92 -0.02 -0.01 -0.09 0.01 0.01 0.08 8 6 -0.01 -0.01 -0.01 -0.04 -0.04 0.04 0.02 0.02 -0.03 9 1 0.17 0.16 -0.06 0.50 0.48 -0.17 -0.26 -0.25 0.09 10 1 -0.01 0.00 0.21 0.00 0.00 -0.31 0.00 -0.01 0.32 11 6 0.00 0.00 0.00 0.03 0.01 -0.05 0.02 -0.04 -0.07 12 1 -0.01 -0.01 0.00 -0.29 -0.29 0.09 -0.02 -0.03 -0.01 13 1 0.02 -0.06 -0.02 -0.05 0.17 0.06 -0.18 0.60 0.26 14 1 0.00 0.00 -0.02 -0.01 -0.04 0.42 -0.02 -0.06 0.53 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 18 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.5549 3139.3149 3143.4478 Red. masses -- 1.1027 1.1020 1.1019 Frc consts -- 6.4001 6.3990 6.4151 IR Inten -- 0.9900 16.5885 28.6586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.02 0.01 0.00 0.00 -0.06 -0.02 0.03 2 1 0.20 0.29 -0.30 -0.03 -0.04 0.05 0.24 0.35 -0.36 3 1 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 -0.08 4 1 0.47 -0.08 0.02 -0.06 0.01 0.00 0.47 -0.08 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 8 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.26 0.24 -0.09 0.03 0.03 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 -0.03 11 6 0.00 -0.01 0.00 -0.03 -0.08 0.02 0.00 0.00 0.00 12 1 0.04 0.03 -0.01 0.53 0.50 -0.17 0.04 0.03 -0.01 13 1 -0.01 0.03 0.02 -0.13 0.41 0.19 -0.01 0.02 0.01 14 1 0.00 0.00 -0.01 0.00 0.01 -0.20 0.00 0.00 -0.02 15 6 0.06 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.01 0.02 16 1 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 17 1 -0.30 -0.27 0.34 0.00 0.00 0.00 0.27 0.24 -0.31 18 1 -0.48 0.16 -0.06 -0.01 0.00 0.00 0.43 -0.15 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3147.1448 3174.8980 3833.4814 Red. masses -- 1.1039 1.0999 1.0682 Frc consts -- 6.4417 6.5322 9.2492 IR Inten -- 13.0728 5.6164 26.9085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.17 -0.22 0.22 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.27 0.16 0.74 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.45 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.04 0.89 0.19 0.00 0.00 0.00 17 1 0.03 0.02 -0.03 0.18 0.14 -0.19 0.00 0.00 0.00 18 1 0.05 -0.02 0.01 -0.25 0.07 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.82 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1177.789731602.500672258.26311 X 0.98319 -0.18068 0.02631 Y 0.18040 0.98351 0.01274 Z -0.02818 -0.00778 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07354 0.05405 0.03835 Rotational constants (GHZ): 1.53231 1.12620 0.79917 Zero-point vibrational energy 509015.5 (Joules/Mol) 121.65763 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.95 131.80 150.41 167.88 278.68 (Kelvin) 288.93 337.60 373.05 400.34 419.16 437.79 460.81 477.04 517.27 536.22 663.18 735.69 792.41 875.97 1115.47 1133.94 1202.04 1348.51 1372.90 1380.90 1449.23 1475.65 1497.06 1556.17 1616.09 1662.10 1697.24 1794.84 1829.13 1846.63 1889.19 1942.01 1967.87 2012.71 2026.45 2041.68 2049.44 2053.85 2141.00 2143.42 2155.97 2167.16 2177.12 2179.39 2192.84 4391.91 4405.35 4408.34 4415.80 4433.24 4479.58 4499.77 4515.67 4516.77 4522.71 4528.03 4567.96 5515.52 Zero-point correction= 0.193874 (Hartree/Particle) Thermal correction to Energy= 0.206093 Thermal correction to Enthalpy= 0.207037 Thermal correction to Gibbs Free Energy= 0.155698 Sum of electronic and zero-point Energies= -536.985255 Sum of electronic and thermal Energies= -536.973036 Sum of electronic and thermal Enthalpies= -536.972091 Sum of electronic and thermal Free Energies= -537.023431 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.325 44.336 108.053 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.834 Vibrational 127.548 38.374 35.933 Vibration 1 0.596 1.976 4.659 Vibration 2 0.602 1.955 3.626 Vibration 3 0.605 1.946 3.368 Vibration 4 0.608 1.936 3.155 Vibration 5 0.635 1.849 2.192 Vibration 6 0.638 1.839 2.126 Vibration 7 0.654 1.788 1.843 Vibration 8 0.668 1.747 1.667 Vibration 9 0.679 1.714 1.544 Vibration 10 0.687 1.690 1.466 Vibration 11 0.695 1.666 1.393 Vibration 12 0.706 1.635 1.309 Vibration 13 0.714 1.612 1.252 Vibration 14 0.734 1.556 1.124 Vibration 15 0.744 1.528 1.069 Vibration 16 0.819 1.337 0.763 Vibration 17 0.866 1.225 0.630 Vibration 18 0.906 1.138 0.543 Vibration 19 0.968 1.013 0.435 Q Log10(Q) Ln(Q) Total Bot 0.242199D-71 -71.615827 -164.901536 Total V=0 0.362854D+18 17.559732 40.432776 Vib (Bot) 0.229026D-85 -85.640114 -197.193651 Vib (Bot) 1 0.381385D+01 0.581364 1.338639 Vib (Bot) 2 0.224389D+01 0.351001 0.808211 Vib (Bot) 3 0.196139D+01 0.292564 0.673653 Vib (Bot) 4 0.175270D+01 0.243708 0.561159 Vib (Bot) 5 0.103188D+01 0.013628 0.031379 Vib (Bot) 6 0.992603D+00 -0.003225 -0.007425 Vib (Bot) 7 0.837669D+00 -0.076927 -0.177132 Vib (Bot) 8 0.749365D+00 -0.125307 -0.288530 Vib (Bot) 9 0.691607D+00 -0.160141 -0.368738 Vib (Bot) 10 0.655941D+00 -0.183135 -0.421685 Vib (Bot) 11 0.623491D+00 -0.205170 -0.472421 Vib (Bot) 12 0.586830D+00 -0.231488 -0.533020 Vib (Bot) 13 0.562991D+00 -0.249498 -0.574491 Vib (Bot) 14 0.509987D+00 -0.292441 -0.673370 Vib (Bot) 15 0.487593D+00 -0.311943 -0.718275 Vib (Bot) 16 0.368724D+00 -0.433298 -0.997707 Vib (Bot) 17 0.318175D+00 -0.497334 -1.145154 Vib (Bot) 18 0.284733D+00 -0.545562 -1.256203 Vib (Bot) 19 0.243027D+00 -0.614345 -1.414581 Vib (V=0) 0.343119D+04 3.535445 8.140662 Vib (V=0) 1 0.434648D+01 0.638138 1.469367 Vib (V=0) 2 0.279892D+01 0.446991 1.029234 Vib (V=0) 3 0.252412D+01 0.402109 0.925891 Vib (V=0) 4 0.232263D+01 0.365979 0.842698 Vib (V=0) 5 0.164663D+01 0.216597 0.498733 Vib (V=0) 6 0.161142D+01 0.207209 0.477117 Vib (V=0) 7 0.147555D+01 0.168953 0.389028 Vib (V=0) 8 0.140086D+01 0.146394 0.337086 Vib (V=0) 9 0.135342D+01 0.131432 0.302632 Vib (V=0) 10 0.132478D+01 0.122143 0.281245 Vib (V=0) 11 0.129921D+01 0.113680 0.261759 Vib (V=0) 12 0.127095D+01 0.104130 0.239767 Vib (V=0) 13 0.125297D+01 0.097940 0.225514 Vib (V=0) 14 0.121420D+01 0.084292 0.194088 Vib (V=0) 15 0.119839D+01 0.078598 0.180978 Vib (V=0) 16 0.112125D+01 0.049704 0.114448 Vib (V=0) 17 0.109265D+01 0.038482 0.088607 Vib (V=0) 18 0.107539D+01 0.031566 0.072683 Vib (V=0) 19 0.105593D+01 0.023637 0.054425 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.739038D+06 5.868667 13.513104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005054 -0.000010001 0.000001368 2 1 0.000000030 0.000002868 -0.000001371 3 1 0.000000285 0.000000230 -0.000002201 4 1 -0.000001161 0.000002441 -0.000002744 5 6 -0.000005380 0.000026700 -0.000015774 6 6 -0.000001085 0.000003733 0.000009681 7 1 0.000005708 -0.000001102 0.000003782 8 6 0.000003270 0.000005181 -0.000003702 9 1 -0.000001761 -0.000001103 0.000003953 10 1 -0.000000054 -0.000002734 -0.000001130 11 6 0.000000693 0.000001843 0.000000027 12 1 -0.000000378 0.000000220 -0.000000502 13 1 -0.000000030 -0.000000955 -0.000000217 14 1 -0.000000488 -0.000001382 0.000002241 15 6 0.000008558 -0.000000605 -0.000000805 16 1 -0.000002092 0.000003624 -0.000001142 17 1 0.000000688 0.000001124 -0.000000713 18 1 -0.000000769 -0.000001841 -0.000001719 19 8 0.000006362 0.000002412 0.000014662 20 8 -0.000007516 -0.000018591 0.000001296 21 8 0.000000663 0.000002607 0.000000864 22 8 -0.000009822 -0.000016471 -0.000008244 23 1 -0.000000775 0.000001803 0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026700 RMS 0.000006160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027542 RMS 0.000005083 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 --- 0.00207 0.00226 0.00289 0.00376 0.00414 Eigenvalues --- 0.00563 0.00738 0.01250 0.03529 0.03709 Eigenvalues --- 0.03862 0.04205 0.04361 0.04498 0.04573 Eigenvalues --- 0.04594 0.04610 0.04786 0.05667 0.06707 Eigenvalues --- 0.07094 0.07463 0.07891 0.10793 0.12254 Eigenvalues --- 0.12299 0.12608 0.13056 0.14103 0.14134 Eigenvalues --- 0.14582 0.15111 0.16020 0.17552 0.18046 Eigenvalues --- 0.19249 0.19943 0.21225 0.21630 0.25244 Eigenvalues --- 0.27365 0.28944 0.29128 0.30326 0.31925 Eigenvalues --- 0.32449 0.33215 0.33640 0.33841 0.34146 Eigenvalues --- 0.34249 0.34275 0.34373 0.34425 0.34587 Eigenvalues --- 0.34652 0.34865 0.34941 0.35378 0.39408 Eigenvalues --- 0.45417 0.52735 0.53142 Angle between quadratic step and forces= 74.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019902 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 0.00000 0.00000 -0.00001 -0.00001 2.05834 R2 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R3 2.05785 0.00000 0.00000 -0.00001 -0.00001 2.05784 R4 2.87222 0.00001 0.00000 0.00004 0.00004 2.87226 R5 2.92665 0.00000 0.00000 -0.00001 -0.00001 2.92664 R6 2.86070 0.00000 0.00000 0.00001 0.00001 2.86071 R7 2.79734 -0.00002 0.00000 -0.00008 -0.00008 2.79727 R8 2.06255 0.00000 0.00000 -0.00001 -0.00001 2.06255 R9 2.87483 0.00000 0.00000 0.00000 0.00000 2.87484 R10 2.69926 0.00001 0.00000 0.00000 0.00000 2.69926 R11 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05911 R12 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R13 2.87679 0.00000 0.00000 -0.00001 -0.00001 2.87678 R14 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R15 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 R16 2.06170 0.00000 0.00000 -0.00001 -0.00001 2.06170 R17 2.05136 0.00000 0.00000 0.00001 0.00001 2.05136 R18 2.05913 0.00000 0.00000 0.00000 0.00000 2.05912 R19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 R20 2.45206 -0.00002 0.00000 -0.00003 -0.00003 2.45204 R21 2.69094 0.00002 0.00000 0.00006 0.00006 2.69100 R22 1.81865 0.00000 0.00000 -0.00001 -0.00001 1.81864 A1 1.90753 0.00000 0.00000 -0.00001 -0.00001 1.90753 A2 1.88170 0.00000 0.00000 0.00004 0.00004 1.88174 A3 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A4 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A5 1.94593 0.00000 0.00000 0.00000 0.00000 1.94593 A6 1.91406 0.00000 0.00000 -0.00003 -0.00003 1.91403 A7 1.94926 0.00000 0.00000 0.00001 0.00001 1.94927 A8 1.94590 0.00000 0.00000 -0.00002 -0.00002 1.94588 A9 1.78314 0.00000 0.00000 -0.00002 -0.00002 1.78312 A10 1.98546 0.00000 0.00000 0.00002 0.00002 1.98548 A11 1.85145 0.00001 0.00000 0.00008 0.00008 1.85152 A12 1.93570 -0.00001 0.00000 -0.00007 -0.00007 1.93563 A13 1.87948 0.00000 0.00000 -0.00005 -0.00005 1.87943 A14 2.00865 0.00000 0.00000 -0.00002 -0.00002 2.00864 A15 1.92243 0.00001 0.00000 0.00007 0.00007 1.92251 A16 1.91679 0.00000 0.00000 0.00003 0.00003 1.91682 A17 1.88031 0.00000 0.00000 0.00002 0.00002 1.88033 A18 1.85269 0.00000 0.00000 -0.00005 -0.00005 1.85265 A19 1.89782 0.00000 0.00000 0.00002 0.00002 1.89784 A20 1.89476 0.00000 0.00000 -0.00005 -0.00005 1.89470 A21 1.95623 0.00000 0.00000 0.00001 0.00001 1.95625 A22 1.86337 0.00000 0.00000 -0.00001 -0.00001 1.86336 A23 1.92812 0.00000 0.00000 0.00001 0.00001 1.92813 A24 1.92084 0.00000 0.00000 0.00001 0.00001 1.92084 A25 1.93692 0.00000 0.00000 0.00000 0.00000 1.93692 A26 1.93310 0.00000 0.00000 0.00001 0.00001 1.93311 A27 1.93567 0.00000 0.00000 -0.00001 -0.00001 1.93566 A28 1.88787 0.00000 0.00000 0.00000 0.00000 1.88787 A29 1.88623 0.00000 0.00000 -0.00001 -0.00001 1.88622 A30 1.88211 0.00000 0.00000 0.00000 0.00000 1.88211 A31 1.95093 0.00000 0.00000 -0.00003 -0.00003 1.95090 A32 1.89453 0.00000 0.00000 0.00002 0.00002 1.89455 A33 1.92627 0.00000 0.00000 -0.00002 -0.00002 1.92625 A34 1.89949 0.00000 0.00000 0.00000 0.00000 1.89948 A35 1.89528 0.00000 0.00000 0.00003 0.00003 1.89531 A36 1.89647 0.00000 0.00000 0.00000 0.00000 1.89648 A37 2.01112 -0.00002 0.00000 -0.00003 -0.00003 2.01109 A38 1.91474 0.00003 0.00000 0.00005 0.00005 1.91480 A39 1.78121 0.00000 0.00000 -0.00006 -0.00006 1.78115 D1 -1.24171 0.00000 0.00000 -0.00011 -0.00011 -1.24182 D2 1.00106 0.00000 0.00000 -0.00009 -0.00009 1.00097 D3 3.06934 0.00000 0.00000 -0.00019 -0.00019 3.06916 D4 0.87390 0.00000 0.00000 -0.00012 -0.00012 0.87378 D5 3.11666 0.00000 0.00000 -0.00010 -0.00010 3.11657 D6 -1.09823 0.00000 0.00000 -0.00020 -0.00020 -1.09843 D7 2.97785 0.00000 0.00000 -0.00013 -0.00013 2.97771 D8 -1.06257 0.00000 0.00000 -0.00011 -0.00011 -1.06269 D9 1.00571 -0.00001 0.00000 -0.00021 -0.00021 1.00550 D10 -1.11532 0.00000 0.00000 -0.00005 -0.00005 -1.11537 D11 3.02387 0.00000 0.00000 -0.00003 -0.00003 3.02384 D12 0.93070 0.00000 0.00000 -0.00001 -0.00001 0.93068 D13 2.94628 0.00000 0.00000 -0.00005 -0.00005 2.94624 D14 0.80229 0.00000 0.00000 -0.00003 -0.00003 0.80226 D15 -1.29088 0.00000 0.00000 -0.00001 -0.00001 -1.29089 D16 0.81375 0.00000 0.00000 -0.00003 -0.00003 0.81372 D17 -1.33025 0.00000 0.00000 -0.00001 -0.00001 -1.33026 D18 2.85976 0.00000 0.00000 0.00001 0.00001 2.85977 D19 2.97232 0.00000 0.00000 -0.00005 -0.00005 2.97227 D20 -1.21562 0.00000 0.00000 -0.00006 -0.00006 -1.21568 D21 0.86103 0.00000 0.00000 -0.00006 -0.00006 0.86097 D22 -1.08754 0.00000 0.00000 -0.00004 -0.00004 -1.08758 D23 1.00771 0.00000 0.00000 -0.00005 -0.00005 1.00766 D24 3.08435 0.00000 0.00000 -0.00004 -0.00004 3.08431 D25 0.99777 0.00000 0.00000 0.00003 0.00003 0.99779 D26 3.09301 0.00000 0.00000 0.00001 0.00001 3.09303 D27 -1.11352 0.00000 0.00000 0.00002 0.00002 -1.11351 D28 -2.75114 0.00000 0.00000 -0.00005 -0.00005 -2.75119 D29 1.48830 0.00000 0.00000 -0.00009 -0.00009 1.48821 D30 -0.67563 0.00000 0.00000 -0.00012 -0.00012 -0.67574 D31 0.77781 0.00000 0.00000 -0.00026 -0.00026 0.77754 D32 -1.24321 0.00000 0.00000 -0.00024 -0.00024 -1.24345 D33 2.91454 0.00000 0.00000 -0.00022 -0.00022 2.91432 D34 -1.34613 0.00000 0.00000 -0.00020 -0.00020 -1.34633 D35 2.91604 0.00000 0.00000 -0.00018 -0.00018 2.91587 D36 0.79061 0.00000 0.00000 -0.00016 -0.00016 0.79045 D37 2.90900 0.00000 0.00000 -0.00021 -0.00021 2.90879 D38 0.88799 0.00000 0.00000 -0.00019 -0.00019 0.88780 D39 -1.23745 0.00000 0.00000 -0.00017 -0.00017 -1.23762 D40 -1.71005 0.00000 0.00000 0.00033 0.00033 -1.70972 D41 0.33546 0.00000 0.00000 0.00032 0.00032 0.33578 D42 2.38796 0.00000 0.00000 0.00034 0.00034 2.38830 D43 0.99601 0.00000 0.00000 0.00004 0.00004 0.99605 D44 3.09321 0.00000 0.00000 0.00005 0.00005 3.09326 D45 -1.10084 0.00000 0.00000 0.00005 0.00005 -1.10079 D46 3.11542 0.00000 0.00000 0.00009 0.00009 3.11551 D47 -1.07056 0.00000 0.00000 0.00010 0.00010 -1.07046 D48 1.01858 0.00000 0.00000 0.00010 0.00010 1.01868 D49 -1.11442 0.00000 0.00000 0.00009 0.00009 -1.11433 D50 0.98278 0.00000 0.00000 0.00010 0.00010 0.98288 D51 3.07192 0.00000 0.00000 0.00010 0.00010 3.07202 D52 1.93062 0.00000 0.00000 0.00050 0.00050 1.93112 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-8.011930D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5199 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5487 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5138 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4803 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5213 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4284 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0918 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5223 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(11,14) 1.091 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0855 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2976 -DE/DX = 0.0 ! ! R21 R(21,22) 1.424 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9624 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8137 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7084 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7843 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.4933 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6675 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.6842 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.492 -DE/DX = 0.0 ! ! A9 A(1,5,19) 102.1663 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7585 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.08 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.9072 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6865 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.0874 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.1473 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8239 -DE/DX = 0.0 ! ! A17 A(7,6,21) 107.7338 -DE/DX = 0.0 ! ! A18 A(8,6,21) 106.1516 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.737 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.5616 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.0839 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.763 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.4731 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0558 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.9772 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.7585 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.9057 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.1671 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.0733 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8369 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7799 -DE/DX = 0.0 ! ! A32 A(5,15,17) 108.5486 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3669 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8327 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5918 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.66 -DE/DX = 0.0 ! ! A37 A(5,19,20) 115.2287 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.7068 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.056 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -71.1448 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 57.3563 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 175.8604 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 50.0706 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.5717 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -62.9242 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.618 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.8809 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 57.6232 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -63.9031 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 173.255 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 53.3252 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 168.8096 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 45.9677 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -73.9621 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 46.6242 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -76.2177 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 163.8524 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 170.3015 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -69.6497 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 49.3334 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -62.3115 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 57.7373 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.7204 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 57.168 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 177.2167 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.8001 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -157.6288 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 85.2731 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -38.7105 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.5649 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.2309 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.9908 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.1273 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 167.0768 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 45.2985 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 166.6737 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 50.8778 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -70.9004 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -97.9786 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 19.2203 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 136.8202 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 57.0671 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) 177.2278 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -63.0734 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 178.5006 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -61.3387 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 58.3602 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -63.8518 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 56.309 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 176.0078 -DE/DX = 0.0 ! ! 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TAKETH AWAY. -- TOM WAITS Job cpu time: 4 days 16 hours 35 minutes 42.3 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 05:19:07 2017.