Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254804/Gau-5229.inp" -scrdir="/scratch/8254804/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5234. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p035.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.4438 1.22583 -1.51998 6 -1.05047 1.43895 -0.63745 1 -0.58989 2.28362 -0.114 1 -2.05747 1.72569 -0.95358 6 -1.12209 0.23746 0.30222 6 0.23413 -0.27828 0.80974 1 0.0399 -1.1682 1.42177 1 0.66157 0.47468 1.48121 6 1.29185 -0.64995 -0.24245 1 0.81195 -1.12707 -1.10637 6 2.36914 -1.57924 0.31684 1 1.92797 -2.54163 0.59998 1 2.8442 -1.14759 1.20435 1 3.13883 -1.76745 -0.43998 6 -2.0808 0.48244 1.46806 1 -1.72388 1.32593 2.06951 1 -2.15039 -0.39915 2.11497 1 -3.08012 0.72244 1.09385 8 -1.64469 -0.94295 -0.47138 8 -2.83366 -0.74061 -1.00691 8 1.86566 0.50892 -0.88003 8 2.52856 1.32304 0.13833 1 3.4435 1.29747 -0.19362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.5372 estimate D2E/DX2 ! ! R6 R(5,15) 1.5292 estimate D2E/DX2 ! ! R7 R(5,19) 1.505 estimate D2E/DX2 ! ! R8 R(6,7) 1.0974 estimate D2E/DX2 ! ! R9 R(6,8) 1.0957 estimate D2E/DX2 ! ! R10 R(6,9) 1.5375 estimate D2E/DX2 ! ! R11 R(9,10) 1.0974 estimate D2E/DX2 ! ! R12 R(9,11) 1.5287 estimate D2E/DX2 ! ! R13 R(9,21) 1.4418 estimate D2E/DX2 ! ! R14 R(11,12) 1.0959 estimate D2E/DX2 ! ! R15 R(11,13) 1.0953 estimate D2E/DX2 ! ! R16 R(11,14) 1.0957 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.0957 estimate D2E/DX2 ! ! R19 R(15,18) 1.0937 estimate D2E/DX2 ! ! R20 R(19,20) 1.3196 estimate D2E/DX2 ! ! R21 R(21,22) 1.4626 estimate D2E/DX2 ! ! R22 R(22,23) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.6469 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.215 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.7058 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8525 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.4162 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.9362 estimate D2E/DX2 ! ! A7 A(2,5,6) 115.2005 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.8707 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.4883 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.8048 estimate D2E/DX2 ! ! A11 A(6,5,19) 102.2944 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.4483 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.461 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.4185 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.5238 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5314 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.9026 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.4894 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.0594 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.4184 estimate D2E/DX2 ! ! A21 A(6,9,21) 112.4644 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.3842 estimate D2E/DX2 ! ! A23 A(10,9,21) 100.0999 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.7117 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.1614 estimate D2E/DX2 ! ! A26 A(9,11,13) 111.2557 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.2877 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.1402 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.0828 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.826 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7305 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1653 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3123 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.42 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4515 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6945 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.6543 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.6554 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.0149 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.9336 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -174.3407 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -55.9879 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.1619 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 66.5638 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -175.0834 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 179.346 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -52.9284 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 65.4245 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -176.8483 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 68.3713 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -55.026 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 54.8929 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -59.8875 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 176.7152 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -59.3807 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -174.1611 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 62.4416 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -62.085 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.9922 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 57.3407 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 67.9556 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -51.9672 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -172.6187 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.9451 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.0223 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.6292 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -58.3872 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 179.4473 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.7324 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -37.7821 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -159.9811 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 72.889 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 83.8123 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -38.3867 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -165.5166 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -161.1436 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 76.6574 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -50.4725 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 64.5497 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -55.3643 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -176.2247 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -58.0309 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -177.9449 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 61.1947 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -167.9199 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 72.1662 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -48.6942 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 61.2258 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 178.0114 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -66.2799 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 118.6974 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.443796 1.225828 -1.519975 2 6 0 -1.050472 1.438952 -0.637454 3 1 0 -0.589890 2.283617 -0.114001 4 1 0 -2.057469 1.725694 -0.953578 5 6 0 -1.122088 0.237455 0.302222 6 6 0 0.234132 -0.278284 0.809736 7 1 0 0.039899 -1.168196 1.421770 8 1 0 0.661574 0.474683 1.481211 9 6 0 1.291854 -0.649953 -0.242450 10 1 0 0.811953 -1.127067 -1.106374 11 6 0 2.369144 -1.579242 0.316844 12 1 0 1.927970 -2.541630 0.599982 13 1 0 2.844198 -1.147586 1.204352 14 1 0 3.138834 -1.767452 -0.439976 15 6 0 -2.080796 0.482436 1.468060 16 1 0 -1.723875 1.325926 2.069514 17 1 0 -2.150390 -0.399147 2.114974 18 1 0 -3.080122 0.722438 1.093851 19 8 0 -1.644692 -0.942947 -0.471376 20 8 0 -2.833655 -0.740610 -1.006908 21 8 0 1.865662 0.508924 -0.880028 22 8 0 2.528556 1.323038 0.138328 23 1 0 3.443499 1.297468 -0.193622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091934 0.000000 3 H 1.765510 1.095262 0.000000 4 H 1.781744 1.093709 1.780437 0.000000 5 C 2.181138 1.526995 2.154821 2.160284 0.000000 6 C 2.854732 2.587173 2.845284 3.518045 1.537169 7 H 3.823503 3.496646 3.830175 4.291367 2.139966 8 H 3.285297 2.889577 2.717187 3.858292 2.151219 9 C 2.857115 3.163233 3.487591 4.167417 2.628931 10 H 2.698905 3.205147 3.818735 4.049096 2.754374 11 C 4.376637 4.659823 4.884996 5.668463 3.935645 12 H 4.930845 5.123221 5.489299 6.042129 4.137007 13 H 4.885280 5.025026 5.030325 6.077725 4.296929 14 H 4.791801 5.279234 5.515506 6.282310 4.767176 15 C 3.487227 2.531735 2.823114 2.722235 1.529155 16 H 3.812224 2.791760 2.640233 3.067602 2.161073 17 H 4.331958 3.487734 3.821088 3.733577 2.179160 18 H 3.746425 2.762298 3.177647 2.498861 2.166975 19 O 2.691709 2.460513 3.413362 2.743091 1.504964 20 O 3.137123 2.840199 3.870105 2.586110 2.366410 21 O 2.501416 3.070445 3.125071 4.108150 3.224602 22 O 3.405040 3.663975 3.272780 4.731386 3.812159 23 H 4.107969 4.518050 4.152958 5.569700 4.713181 6 7 8 9 10 6 C 0.000000 7 H 1.097386 0.000000 8 H 1.095694 1.757573 0.000000 9 C 1.537533 2.146065 2.152456 0.000000 10 H 2.173888 2.643723 3.046935 1.097409 0.000000 11 C 2.548276 2.610594 2.913787 1.528706 2.157511 12 H 2.834752 2.475170 3.387989 2.166282 2.481559 13 H 2.779182 2.812790 2.733543 2.179598 3.077320 14 H 3.495239 3.664506 3.854211 2.167754 2.503708 15 C 2.524079 2.687764 2.742412 3.947520 4.193591 16 H 2.827423 3.122678 2.600208 4.282978 4.746985 17 H 2.721066 2.422671 3.012039 4.179641 4.436488 18 H 3.473679 3.662862 3.769843 4.773189 4.838379 19 O 2.369178 2.544128 3.337834 2.959992 2.544057 20 O 3.595171 3.786637 4.459181 4.196718 3.667383 21 O 2.477275 3.382960 2.650745 1.441790 1.959082 22 O 2.877395 3.747917 2.451257 2.359474 3.240220 23 H 3.713456 4.502608 3.349798 2.902483 3.692766 11 12 13 14 15 11 C 0.000000 12 H 1.095898 0.000000 13 H 1.095296 1.774287 0.000000 14 H 1.095729 1.773994 1.781813 0.000000 15 C 5.037636 5.095953 5.194428 5.995593 0.000000 16 H 5.316452 5.518468 5.266313 6.285894 1.095726 17 H 5.005206 4.849583 5.131793 6.031245 1.095687 18 H 5.966236 5.998252 6.213434 6.872233 1.093749 19 O 4.139691 4.058018 4.795839 4.854165 2.446082 20 O 5.433667 5.338431 6.106825 6.086579 2.861486 21 O 2.458950 3.391193 2.836582 2.645090 4.592249 22 O 2.912131 3.938209 2.709247 3.202812 4.870413 23 H 3.112921 4.203012 2.879545 3.089862 5.826088 16 17 18 19 20 16 H 0.000000 17 H 1.777599 0.000000 18 H 1.776379 1.779058 0.000000 19 O 3.407371 2.690847 2.698871 0.000000 20 O 3.868663 3.213969 2.571856 1.319609 0.000000 21 O 4.717210 5.091493 5.329406 3.820669 4.864259 22 O 4.670402 5.363356 5.721102 4.787737 5.858627 23 H 5.641307 6.284880 6.674270 5.566533 6.649651 21 22 23 21 O 0.000000 22 O 1.462621 0.000000 23 H 1.892756 0.973635 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.443796 1.225828 -1.519975 2 6 0 -1.050472 1.438952 -0.637454 3 1 0 -0.589890 2.283617 -0.114001 4 1 0 -2.057469 1.725694 -0.953578 5 6 0 -1.122088 0.237455 0.302222 6 6 0 0.234132 -0.278284 0.809736 7 1 0 0.039899 -1.168196 1.421770 8 1 0 0.661574 0.474683 1.481211 9 6 0 1.291854 -0.649953 -0.242450 10 1 0 0.811953 -1.127067 -1.106374 11 6 0 2.369144 -1.579242 0.316844 12 1 0 1.927970 -2.541630 0.599982 13 1 0 2.844198 -1.147586 1.204352 14 1 0 3.138834 -1.767452 -0.439976 15 6 0 -2.080796 0.482436 1.468060 16 1 0 -1.723875 1.325926 2.069514 17 1 0 -2.150390 -0.399147 2.114974 18 1 0 -3.080122 0.722438 1.093851 19 8 0 -1.644692 -0.942947 -0.471376 20 8 0 -2.833655 -0.740610 -1.006908 21 8 0 1.865662 0.508924 -0.880028 22 8 0 2.528556 1.323038 0.138328 23 1 0 3.443499 1.297468 -0.193622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0977107 0.7772049 0.7196541 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 598.3585352032 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 = 598.3429115031 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 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) = -537.183111448 A.U. after 20 cycles NFock= 20 Conv=0.29D-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 -- -19.36220 -19.31886 -19.31754 -19.31720 -10.36618 Alpha occ. eigenvalues -- -10.35505 -10.29962 -10.28784 -10.28695 -10.27895 Alpha occ. eigenvalues -- -1.28338 -1.22379 -1.02661 -0.98608 -0.88658 Alpha occ. eigenvalues -- -0.86372 -0.79876 -0.79788 -0.70312 -0.67054 Alpha occ. eigenvalues -- -0.61695 -0.60078 -0.59067 -0.57887 -0.56984 Alpha occ. eigenvalues -- -0.55022 -0.53187 -0.51752 -0.50113 -0.48609 Alpha occ. eigenvalues -- -0.47501 -0.47398 -0.47245 -0.46609 -0.44105 Alpha occ. eigenvalues -- -0.44041 -0.42127 -0.40055 -0.36127 -0.36072 Alpha occ. eigenvalues -- -0.35531 Alpha virt. eigenvalues -- 0.02563 0.03410 0.03771 0.04049 0.05198 Alpha virt. eigenvalues -- 0.05338 0.05503 0.05960 0.06545 0.07503 Alpha virt. eigenvalues -- 0.07616 0.07961 0.08361 0.08955 0.10085 Alpha virt. eigenvalues -- 0.10656 0.11336 0.11779 0.12037 0.12416 Alpha virt. eigenvalues -- 0.12646 0.13122 0.13371 0.13799 0.14081 Alpha virt. eigenvalues -- 0.14619 0.14677 0.15341 0.15538 0.16090 Alpha virt. eigenvalues -- 0.16661 0.17437 0.17492 0.18055 0.18189 Alpha virt. eigenvalues -- 0.18413 0.19211 0.20033 0.20177 0.20478 Alpha virt. eigenvalues -- 0.20891 0.21383 0.21880 0.22738 0.23008 Alpha virt. eigenvalues -- 0.23614 0.23974 0.24305 0.24595 0.25127 Alpha virt. eigenvalues -- 0.25579 0.25915 0.26283 0.27187 0.27724 Alpha virt. eigenvalues -- 0.28058 0.28462 0.28929 0.29464 0.29601 Alpha virt. eigenvalues -- 0.30253 0.30664 0.30939 0.31567 0.32256 Alpha virt. eigenvalues -- 0.32760 0.32880 0.33937 0.34054 0.34788 Alpha virt. eigenvalues -- 0.34924 0.35806 0.36071 0.36410 0.36476 Alpha virt. eigenvalues -- 0.37206 0.37390 0.37991 0.38029 0.38122 Alpha virt. eigenvalues -- 0.39025 0.39175 0.39825 0.40118 0.40211 Alpha virt. eigenvalues -- 0.40800 0.41136 0.41351 0.41958 0.42268 Alpha virt. eigenvalues -- 0.42502 0.43385 0.43622 0.44233 0.44641 Alpha virt. eigenvalues -- 0.44814 0.45476 0.45837 0.46948 0.47066 Alpha virt. eigenvalues -- 0.47490 0.47689 0.48077 0.48862 0.49025 Alpha virt. eigenvalues -- 0.49229 0.49789 0.50059 0.50782 0.51435 Alpha virt. eigenvalues -- 0.51848 0.52446 0.52895 0.53677 0.53796 Alpha virt. eigenvalues -- 0.54340 0.54422 0.54584 0.55773 0.56105 Alpha virt. eigenvalues -- 0.56323 0.57054 0.57262 0.57931 0.58932 Alpha virt. eigenvalues -- 0.60008 0.60386 0.60767 0.61100 0.61783 Alpha virt. eigenvalues -- 0.61946 0.62636 0.63933 0.64535 0.64655 Alpha virt. eigenvalues -- 0.65278 0.65757 0.66087 0.66807 0.68665 Alpha virt. eigenvalues -- 0.68880 0.69203 0.69953 0.70942 0.71515 Alpha virt. eigenvalues -- 0.71806 0.73049 0.73213 0.73527 0.74254 Alpha virt. eigenvalues -- 0.74461 0.75509 0.76859 0.77335 0.78029 Alpha virt. eigenvalues -- 0.78221 0.78735 0.79007 0.79516 0.80065 Alpha virt. eigenvalues -- 0.81014 0.81131 0.81986 0.82157 0.82893 Alpha virt. eigenvalues -- 0.83571 0.84078 0.84322 0.84490 0.85730 Alpha virt. eigenvalues -- 0.86107 0.86418 0.87588 0.87943 0.88523 Alpha virt. eigenvalues -- 0.88930 0.89793 0.90166 0.91111 0.91259 Alpha virt. eigenvalues -- 0.91570 0.92213 0.92706 0.93090 0.93298 Alpha virt. eigenvalues -- 0.94015 0.94359 0.95159 0.95656 0.96382 Alpha virt. eigenvalues -- 0.96543 0.97409 0.98008 0.98450 0.99490 Alpha virt. eigenvalues -- 1.00437 1.00557 1.01256 1.01576 1.02403 Alpha virt. eigenvalues -- 1.02614 1.03210 1.04062 1.04522 1.05297 Alpha virt. eigenvalues -- 1.05600 1.06017 1.06380 1.07510 1.07744 Alpha virt. eigenvalues -- 1.08317 1.08733 1.09263 1.09759 1.10476 Alpha virt. eigenvalues -- 1.11332 1.11443 1.12504 1.12809 1.13766 Alpha virt. eigenvalues -- 1.14528 1.14794 1.15528 1.16025 1.16734 Alpha virt. eigenvalues -- 1.17606 1.18013 1.18965 1.19873 1.20362 Alpha virt. eigenvalues -- 1.20870 1.21290 1.22420 1.23392 1.24062 Alpha virt. eigenvalues -- 1.24374 1.25626 1.26151 1.26724 1.26962 Alpha virt. eigenvalues -- 1.28492 1.28852 1.30607 1.31025 1.31791 Alpha virt. eigenvalues -- 1.32295 1.32608 1.33442 1.34066 1.34624 Alpha virt. eigenvalues -- 1.35056 1.36144 1.36700 1.37186 1.37464 Alpha virt. eigenvalues -- 1.38166 1.39651 1.40051 1.40499 1.41205 Alpha virt. eigenvalues -- 1.43032 1.43255 1.43749 1.44767 1.45538 Alpha virt. eigenvalues -- 1.45858 1.45915 1.46913 1.47665 1.48232 Alpha virt. eigenvalues -- 1.49309 1.49689 1.50085 1.51606 1.52353 Alpha virt. eigenvalues -- 1.52875 1.53525 1.54403 1.54570 1.55424 Alpha virt. eigenvalues -- 1.55596 1.57497 1.57604 1.58332 1.59095 Alpha virt. eigenvalues -- 1.59702 1.60645 1.60684 1.60814 1.61904 Alpha virt. eigenvalues -- 1.62516 1.62562 1.63571 1.63907 1.64539 Alpha virt. eigenvalues -- 1.65502 1.65975 1.66736 1.67291 1.67818 Alpha virt. eigenvalues -- 1.67975 1.69381 1.70003 1.70860 1.71824 Alpha virt. eigenvalues -- 1.72607 1.73292 1.73555 1.75197 1.75604 Alpha virt. eigenvalues -- 1.75968 1.76233 1.76509 1.77443 1.77820 Alpha virt. eigenvalues -- 1.78833 1.79789 1.80386 1.81021 1.82069 Alpha virt. eigenvalues -- 1.82770 1.83746 1.84562 1.85023 1.85993 Alpha virt. eigenvalues -- 1.86339 1.87535 1.88133 1.88742 1.89570 Alpha virt. eigenvalues -- 1.89727 1.90787 1.91609 1.92527 1.93920 Alpha virt. eigenvalues -- 1.94620 1.95220 1.95883 1.96331 1.97176 Alpha virt. eigenvalues -- 1.98132 1.99164 1.99430 2.00584 2.01086 Alpha virt. eigenvalues -- 2.02548 2.03124 2.04445 2.05517 2.06680 Alpha virt. eigenvalues -- 2.07378 2.08344 2.09557 2.10613 2.11507 Alpha virt. eigenvalues -- 2.11697 2.13019 2.13182 2.13895 2.14868 Alpha virt. eigenvalues -- 2.15993 2.16588 2.17783 2.18198 2.19323 Alpha virt. eigenvalues -- 2.20119 2.20358 2.20759 2.21865 2.23668 Alpha virt. eigenvalues -- 2.24102 2.24522 2.25641 2.26676 2.27306 Alpha virt. eigenvalues -- 2.28952 2.29680 2.30293 2.31714 2.31860 Alpha virt. eigenvalues -- 2.33268 2.34040 2.35124 2.35652 2.36788 Alpha virt. eigenvalues -- 2.37076 2.39836 2.40008 2.41985 2.42844 Alpha virt. eigenvalues -- 2.45219 2.45800 2.46699 2.48381 2.49636 Alpha virt. eigenvalues -- 2.50742 2.51812 2.52227 2.54448 2.54909 Alpha virt. eigenvalues -- 2.56715 2.58254 2.59567 2.60438 2.61950 Alpha virt. eigenvalues -- 2.62733 2.64678 2.66376 2.68717 2.70279 Alpha virt. eigenvalues -- 2.71505 2.72642 2.76080 2.76614 2.78303 Alpha virt. eigenvalues -- 2.79317 2.80657 2.81328 2.84164 2.86832 Alpha virt. eigenvalues -- 2.87143 2.89286 2.90867 2.94739 2.95124 Alpha virt. eigenvalues -- 2.98054 2.99375 2.99464 3.03036 3.04918 Alpha virt. eigenvalues -- 3.05884 3.07642 3.09116 3.10712 3.13683 Alpha virt. eigenvalues -- 3.15337 3.18651 3.20238 3.23075 3.23381 Alpha virt. eigenvalues -- 3.24863 3.25695 3.28061 3.28735 3.29888 Alpha virt. eigenvalues -- 3.30482 3.33145 3.34423 3.34971 3.37555 Alpha virt. eigenvalues -- 3.39155 3.39941 3.41773 3.42270 3.43412 Alpha virt. eigenvalues -- 3.44840 3.46192 3.46771 3.47553 3.49141 Alpha virt. eigenvalues -- 3.49838 3.51191 3.51591 3.54384 3.54785 Alpha virt. eigenvalues -- 3.55662 3.57300 3.57781 3.58931 3.59562 Alpha virt. eigenvalues -- 3.59952 3.61109 3.62155 3.63375 3.63753 Alpha virt. eigenvalues -- 3.65931 3.66828 3.67513 3.68285 3.69366 Alpha virt. eigenvalues -- 3.70991 3.71783 3.72347 3.73061 3.74699 Alpha virt. eigenvalues -- 3.74966 3.75477 3.76444 3.78156 3.79657 Alpha virt. eigenvalues -- 3.81079 3.83071 3.83555 3.84745 3.85653 Alpha virt. eigenvalues -- 3.86010 3.86780 3.89075 3.89205 3.90642 Alpha virt. eigenvalues -- 3.91856 3.93450 3.94637 3.95375 3.97402 Alpha virt. eigenvalues -- 3.97467 3.99157 4.00409 4.01119 4.01190 Alpha virt. eigenvalues -- 4.02720 4.03885 4.04477 4.05366 4.06021 Alpha virt. eigenvalues -- 4.06582 4.07758 4.08522 4.09468 4.11440 Alpha virt. eigenvalues -- 4.13093 4.14825 4.15496 4.16482 4.16580 Alpha virt. eigenvalues -- 4.18667 4.20312 4.21105 4.22059 4.23175 Alpha virt. eigenvalues -- 4.25752 4.25936 4.27415 4.28869 4.30574 Alpha virt. eigenvalues -- 4.32872 4.34548 4.35521 4.36302 4.36667 Alpha virt. eigenvalues -- 4.39647 4.40597 4.42412 4.44133 4.45774 Alpha virt. eigenvalues -- 4.46207 4.46384 4.47270 4.49707 4.51000 Alpha virt. eigenvalues -- 4.52143 4.52687 4.53683 4.55996 4.56426 Alpha virt. eigenvalues -- 4.56903 4.57966 4.59404 4.60048 4.62276 Alpha virt. eigenvalues -- 4.64195 4.65182 4.66427 4.67104 4.67873 Alpha virt. eigenvalues -- 4.69267 4.71567 4.71678 4.74250 4.75201 Alpha virt. eigenvalues -- 4.76181 4.77037 4.77733 4.79360 4.81073 Alpha virt. eigenvalues -- 4.82758 4.84388 4.87429 4.89182 4.89915 Alpha virt. eigenvalues -- 4.90735 4.92911 4.94636 4.95622 4.97820 Alpha virt. eigenvalues -- 4.99618 5.00513 5.01877 5.03847 5.04757 Alpha virt. eigenvalues -- 5.06381 5.07278 5.07766 5.08202 5.10739 Alpha virt. eigenvalues -- 5.12277 5.13001 5.14594 5.15779 5.17273 Alpha virt. eigenvalues -- 5.18863 5.19558 5.20277 5.20945 5.23018 Alpha virt. eigenvalues -- 5.24022 5.25238 5.25755 5.27636 5.28016 Alpha virt. eigenvalues -- 5.29722 5.31693 5.33659 5.35134 5.37404 Alpha virt. eigenvalues -- 5.40085 5.40553 5.41304 5.45714 5.48573 Alpha virt. eigenvalues -- 5.49815 5.50804 5.52753 5.54211 5.56001 Alpha virt. eigenvalues -- 5.57368 5.59122 5.61233 5.63157 5.66221 Alpha virt. eigenvalues -- 5.67902 5.73264 5.76354 5.78441 5.81332 Alpha virt. eigenvalues -- 5.83356 5.85789 5.88717 5.89285 5.90089 Alpha virt. eigenvalues -- 5.91696 5.94302 5.97437 5.98304 6.01530 Alpha virt. eigenvalues -- 6.02263 6.04855 6.05759 6.09781 6.10230 Alpha virt. eigenvalues -- 6.13827 6.19795 6.26329 6.27276 6.28534 Alpha virt. eigenvalues -- 6.30317 6.33700 6.35219 6.42417 6.42834 Alpha virt. eigenvalues -- 6.45155 6.48718 6.51326 6.52047 6.56950 Alpha virt. eigenvalues -- 6.59495 6.60301 6.62910 6.64911 6.65399 Alpha virt. eigenvalues -- 6.66950 6.68621 6.71071 6.72464 6.77489 Alpha virt. eigenvalues -- 6.77603 6.79418 6.80929 6.82301 6.83912 Alpha virt. eigenvalues -- 6.85435 6.88742 6.92390 6.96072 6.97688 Alpha virt. eigenvalues -- 6.98362 7.01697 7.05933 7.07599 7.11397 Alpha virt. eigenvalues -- 7.13805 7.18425 7.20529 7.24896 7.26981 Alpha virt. eigenvalues -- 7.32027 7.34249 7.40509 7.49172 7.49338 Alpha virt. eigenvalues -- 7.53957 7.70394 7.82099 7.84089 7.98004 Alpha virt. eigenvalues -- 8.12922 8.32064 8.38953 13.50239 14.94341 Alpha virt. eigenvalues -- 15.52575 15.77135 17.39700 17.55759 17.81218 Alpha virt. eigenvalues -- 18.07580 18.64635 19.60902 Beta occ. eigenvalues -- -19.35332 -19.31886 -19.31720 -19.30061 -10.36651 Beta occ. eigenvalues -- -10.35504 -10.29963 -10.28784 -10.28677 -10.27879 Beta occ. eigenvalues -- -1.25437 -1.22378 -1.02628 -0.96421 -0.87267 Beta occ. eigenvalues -- -0.85655 -0.79766 -0.79726 -0.70261 -0.66187 Beta occ. eigenvalues -- -0.61522 -0.59714 -0.58064 -0.56467 -0.55046 Beta occ. eigenvalues -- -0.54347 -0.51873 -0.51067 -0.49446 -0.48210 Beta occ. eigenvalues -- -0.47472 -0.47169 -0.46524 -0.45743 -0.44028 Beta occ. eigenvalues -- -0.42658 -0.41960 -0.39925 -0.35709 -0.34091 Beta virt. eigenvalues -- -0.02730 0.02564 0.03426 0.03774 0.04070 Beta virt. eigenvalues -- 0.05230 0.05340 0.05522 0.05995 0.06544 Beta virt. eigenvalues -- 0.07515 0.07648 0.07972 0.08394 0.08967 Beta virt. eigenvalues -- 0.10142 0.10661 0.11351 0.11842 0.12084 Beta virt. eigenvalues -- 0.12441 0.12697 0.13256 0.13401 0.13834 Beta virt. eigenvalues -- 0.14171 0.14667 0.14733 0.15392 0.15562 Beta virt. eigenvalues -- 0.16094 0.16721 0.17465 0.17539 0.18174 Beta virt. eigenvalues -- 0.18217 0.18638 0.19428 0.20105 0.20262 Beta virt. eigenvalues -- 0.20561 0.20996 0.21463 0.22162 0.22740 Beta virt. eigenvalues -- 0.23122 0.23693 0.24159 0.24368 0.24611 Beta virt. eigenvalues -- 0.25202 0.25738 0.26050 0.26348 0.27290 Beta virt. eigenvalues -- 0.27805 0.28178 0.28553 0.29070 0.29535 Beta virt. eigenvalues -- 0.29765 0.30328 0.30802 0.31067 0.31640 Beta virt. eigenvalues -- 0.32347 0.32798 0.32925 0.33975 0.34076 Beta virt. eigenvalues -- 0.34801 0.34995 0.35808 0.36093 0.36442 Beta virt. eigenvalues -- 0.36478 0.37223 0.37417 0.38015 0.38066 Beta virt. eigenvalues -- 0.38132 0.39052 0.39217 0.39849 0.40132 Beta virt. eigenvalues -- 0.40223 0.40805 0.41165 0.41404 0.41971 Beta virt. eigenvalues -- 0.42293 0.42528 0.43438 0.43680 0.44299 Beta virt. eigenvalues -- 0.44653 0.44829 0.45500 0.45861 0.46990 Beta virt. eigenvalues -- 0.47074 0.47545 0.47707 0.48074 0.48887 Beta virt. eigenvalues -- 0.49040 0.49235 0.49795 0.50073 0.50816 Beta virt. eigenvalues -- 0.51455 0.51892 0.52475 0.52966 0.53701 Beta virt. eigenvalues -- 0.53826 0.54365 0.54438 0.54605 0.55808 Beta virt. eigenvalues -- 0.56139 0.56328 0.57088 0.57281 0.58005 Beta virt. eigenvalues -- 0.58937 0.60023 0.60399 0.60810 0.61108 Beta virt. eigenvalues -- 0.61792 0.62025 0.62711 0.63957 0.64571 Beta virt. eigenvalues -- 0.64698 0.65286 0.65874 0.66104 0.66857 Beta virt. eigenvalues -- 0.68697 0.68947 0.69250 0.70093 0.71000 Beta virt. eigenvalues -- 0.71699 0.71837 0.73147 0.73229 0.73670 Beta virt. eigenvalues -- 0.74316 0.74512 0.75540 0.76884 0.77388 Beta virt. eigenvalues -- 0.78061 0.78279 0.78895 0.79117 0.79576 Beta virt. eigenvalues -- 0.80085 0.81132 0.81258 0.82033 0.82212 Beta virt. eigenvalues -- 0.83059 0.83791 0.84109 0.84362 0.84527 Beta virt. eigenvalues -- 0.85773 0.86156 0.86544 0.87625 0.88014 Beta virt. eigenvalues -- 0.88638 0.88956 0.89852 0.90197 0.91210 Beta virt. eigenvalues -- 0.91287 0.91660 0.92312 0.92746 0.93197 Beta virt. eigenvalues -- 0.93409 0.94122 0.94413 0.95202 0.95703 Beta virt. eigenvalues -- 0.96403 0.96600 0.97454 0.98133 0.98497 Beta virt. eigenvalues -- 0.99546 1.00474 1.00594 1.01276 1.01695 Beta virt. eigenvalues -- 1.02439 1.02638 1.03329 1.04147 1.04637 Beta virt. eigenvalues -- 1.05409 1.05698 1.06116 1.06520 1.07647 Beta virt. eigenvalues -- 1.07779 1.08387 1.08854 1.09269 1.09777 Beta virt. eigenvalues -- 1.10519 1.11405 1.11481 1.12535 1.12848 Beta virt. eigenvalues -- 1.13808 1.14531 1.14813 1.15577 1.16084 Beta virt. eigenvalues -- 1.16759 1.17630 1.18039 1.18995 1.19895 Beta virt. eigenvalues -- 1.20389 1.20889 1.21320 1.22441 1.23460 Beta virt. eigenvalues -- 1.24079 1.24389 1.25665 1.26167 1.26800 Beta virt. eigenvalues -- 1.27032 1.28535 1.28868 1.30619 1.31095 Beta virt. eigenvalues -- 1.31808 1.32387 1.32686 1.33490 1.34073 Beta virt. eigenvalues -- 1.34658 1.35125 1.36191 1.36733 1.37234 Beta virt. eigenvalues -- 1.37490 1.38214 1.39758 1.40142 1.40626 Beta virt. eigenvalues -- 1.41340 1.43070 1.43431 1.43817 1.44917 Beta virt. eigenvalues -- 1.45642 1.45907 1.46102 1.46995 1.47736 Beta virt. eigenvalues -- 1.48288 1.49379 1.49836 1.50244 1.51751 Beta virt. eigenvalues -- 1.52421 1.52961 1.53639 1.54489 1.54616 Beta virt. eigenvalues -- 1.55455 1.55681 1.57534 1.57673 1.58358 Beta virt. eigenvalues -- 1.59155 1.59737 1.60668 1.60764 1.60873 Beta virt. eigenvalues -- 1.61940 1.62566 1.62602 1.63624 1.63986 Beta virt. eigenvalues -- 1.64594 1.65561 1.66042 1.66797 1.67402 Beta virt. eigenvalues -- 1.67882 1.68012 1.69470 1.70046 1.71013 Beta virt. eigenvalues -- 1.71981 1.72645 1.73375 1.73671 1.75298 Beta virt. eigenvalues -- 1.75679 1.76020 1.76304 1.76594 1.77573 Beta virt. eigenvalues -- 1.77905 1.78884 1.79840 1.80476 1.81071 Beta virt. eigenvalues -- 1.82127 1.82847 1.83825 1.84612 1.85175 Beta virt. eigenvalues -- 1.86058 1.86384 1.87577 1.88189 1.88839 Beta virt. eigenvalues -- 1.89671 1.89815 1.90886 1.91694 1.92608 Beta virt. eigenvalues -- 1.94035 1.94709 1.95380 1.95981 1.96512 Beta virt. eigenvalues -- 1.97348 1.98194 1.99257 1.99577 2.00780 Beta virt. eigenvalues -- 2.01230 2.02644 2.03369 2.04521 2.05634 Beta virt. eigenvalues -- 2.06867 2.07529 2.08386 2.09680 2.10974 Beta virt. eigenvalues -- 2.11581 2.11985 2.13140 2.13325 2.14099 Beta virt. eigenvalues -- 2.15285 2.16177 2.16780 2.18101 2.18484 Beta virt. eigenvalues -- 2.19735 2.20245 2.20743 2.21336 2.22265 Beta virt. eigenvalues -- 2.23912 2.24383 2.24905 2.26004 2.27066 Beta virt. eigenvalues -- 2.27708 2.29464 2.29829 2.30379 2.31903 Beta virt. eigenvalues -- 2.32014 2.33457 2.34339 2.35350 2.36267 Beta virt. eigenvalues -- 2.36990 2.37274 2.40066 2.40135 2.42201 Beta virt. eigenvalues -- 2.42989 2.45474 2.45993 2.46826 2.48533 Beta virt. eigenvalues -- 2.49879 2.50958 2.51975 2.52354 2.54699 Beta virt. eigenvalues -- 2.55119 2.56927 2.58601 2.59777 2.60547 Beta virt. eigenvalues -- 2.62269 2.63029 2.65095 2.66641 2.69068 Beta virt. eigenvalues -- 2.70738 2.71906 2.72744 2.76209 2.76942 Beta virt. eigenvalues -- 2.78504 2.79541 2.80747 2.81364 2.84300 Beta virt. eigenvalues -- 2.86926 2.87234 2.89481 2.90916 2.95109 Beta virt. eigenvalues -- 2.95357 2.98296 2.99477 2.99808 3.03260 Beta virt. eigenvalues -- 3.05047 3.06042 3.07830 3.09270 3.10917 Beta virt. eigenvalues -- 3.13916 3.15414 3.18777 3.20393 3.23165 Beta virt. eigenvalues -- 3.23470 3.25274 3.26065 3.28311 3.28832 Beta virt. eigenvalues -- 3.30049 3.31204 3.33224 3.34618 3.35071 Beta virt. eigenvalues -- 3.37694 3.39307 3.40145 3.42025 3.42297 Beta virt. eigenvalues -- 3.43555 3.44935 3.46234 3.46948 3.47631 Beta virt. eigenvalues -- 3.49258 3.49880 3.51217 3.51651 3.54514 Beta virt. eigenvalues -- 3.54816 3.55719 3.57381 3.57813 3.59034 Beta virt. eigenvalues -- 3.59596 3.60115 3.61165 3.62194 3.63403 Beta virt. eigenvalues -- 3.63782 3.65980 3.66899 3.67564 3.68305 Beta virt. eigenvalues -- 3.69448 3.71054 3.71810 3.72407 3.73122 Beta virt. eigenvalues -- 3.74755 3.75030 3.75542 3.76522 3.78249 Beta virt. eigenvalues -- 3.79710 3.81092 3.83154 3.83600 3.84774 Beta virt. eigenvalues -- 3.85737 3.86129 3.86820 3.89104 3.89278 Beta virt. eigenvalues -- 3.90775 3.91882 3.93500 3.94716 3.95445 Beta virt. eigenvalues -- 3.97450 3.97521 3.99187 4.00528 4.01169 Beta virt. eigenvalues -- 4.01247 4.02769 4.03944 4.04512 4.05435 Beta virt. eigenvalues -- 4.06039 4.06639 4.07790 4.08613 4.09531 Beta virt. eigenvalues -- 4.11506 4.13127 4.14879 4.15560 4.16551 Beta virt. eigenvalues -- 4.16640 4.18701 4.20351 4.21320 4.22222 Beta virt. eigenvalues -- 4.23283 4.25848 4.25991 4.27493 4.28917 Beta virt. eigenvalues -- 4.30614 4.32931 4.34677 4.35665 4.36679 Beta virt. eigenvalues -- 4.36756 4.39842 4.40631 4.42548 4.44268 Beta virt. eigenvalues -- 4.45841 4.46246 4.46522 4.47922 4.49770 Beta virt. eigenvalues -- 4.51030 4.52359 4.52859 4.53817 4.56057 Beta virt. eigenvalues -- 4.56596 4.57243 4.58349 4.59527 4.60195 Beta virt. eigenvalues -- 4.62352 4.64300 4.65321 4.66625 4.67641 Beta virt. eigenvalues -- 4.68245 4.69676 4.71678 4.72056 4.74867 Beta virt. eigenvalues -- 4.75415 4.76432 4.77330 4.78578 4.79561 Beta virt. eigenvalues -- 4.81197 4.82994 4.84443 4.87505 4.89386 Beta virt. eigenvalues -- 4.90431 4.90898 4.93227 4.94890 4.95759 Beta virt. eigenvalues -- 4.97912 4.99668 5.00568 5.02001 5.03928 Beta virt. eigenvalues -- 5.04801 5.06396 5.07335 5.07834 5.08218 Beta virt. eigenvalues -- 5.10819 5.12322 5.13061 5.14640 5.15863 Beta virt. eigenvalues -- 5.17308 5.18962 5.19617 5.20325 5.21011 Beta virt. eigenvalues -- 5.23045 5.24105 5.25302 5.25828 5.27698 Beta virt. eigenvalues -- 5.28061 5.29795 5.31778 5.33711 5.35191 Beta virt. eigenvalues -- 5.37479 5.40110 5.40613 5.41379 5.45747 Beta virt. eigenvalues -- 5.48589 5.49870 5.50833 5.52818 5.54289 Beta virt. eigenvalues -- 5.56060 5.57408 5.59152 5.61267 5.63202 Beta virt. eigenvalues -- 5.66275 5.67993 5.73531 5.76974 5.78530 Beta virt. eigenvalues -- 5.81711 5.83402 5.86086 5.88735 5.89389 Beta virt. eigenvalues -- 5.90127 5.91717 5.94661 5.97618 5.98488 Beta virt. eigenvalues -- 6.02106 6.02938 6.05216 6.05949 6.10267 Beta virt. eigenvalues -- 6.11009 6.14760 6.20109 6.27650 6.29425 Beta virt. eigenvalues -- 6.31508 6.32203 6.35186 6.35648 6.42535 Beta virt. eigenvalues -- 6.43460 6.45645 6.49688 6.51662 6.54469 Beta virt. eigenvalues -- 6.57055 6.60591 6.60716 6.64026 6.65597 Beta virt. eigenvalues -- 6.67122 6.67779 6.69109 6.71883 6.73157 Beta virt. eigenvalues -- 6.77784 6.78294 6.79819 6.81155 6.84950 Beta virt. eigenvalues -- 6.87635 6.88464 6.89239 6.93798 6.96403 Beta virt. eigenvalues -- 6.98186 6.98479 7.05038 7.06868 7.09383 Beta virt. eigenvalues -- 7.11461 7.14337 7.20491 7.23343 7.26012 Beta virt. eigenvalues -- 7.27097 7.32194 7.36964 7.42082 7.49432 Beta virt. eigenvalues -- 7.51735 7.54559 7.70410 7.83208 7.84111 Beta virt. eigenvalues -- 7.99239 8.12931 8.32133 8.39890 13.53071 Beta virt. eigenvalues -- 14.94412 15.53663 15.77339 17.39711 17.55780 Beta virt. eigenvalues -- 17.81249 18.07584 18.64646 19.60927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.431040 0.457751 -0.021115 -0.010095 -0.138871 -0.059913 2 C 0.457751 6.960647 0.336077 0.526655 -0.822206 -0.000538 3 H -0.021115 0.336077 0.364059 -0.001881 0.046096 0.003375 4 H -0.010095 0.526655 -0.001881 0.421020 -0.141617 0.032384 5 C -0.138871 -0.822206 0.046096 -0.141617 7.597310 -0.859725 6 C -0.059913 -0.000538 0.003375 0.032384 -0.859725 7.228172 7 H 0.013624 0.118883 0.009572 0.008446 -0.334033 0.318893 8 H -0.004840 -0.011691 -0.011205 0.003922 -0.009410 0.323916 9 C 0.007811 -0.051068 0.003322 -0.006175 0.228042 -0.297335 10 H -0.014753 -0.028969 -0.002838 -0.005337 0.128321 -0.140489 11 C -0.005597 -0.009651 0.001109 0.001577 -0.071543 0.105741 12 H -0.000091 0.000084 0.000079 0.000132 0.002003 0.003548 13 H -0.000666 0.001096 -0.000106 0.000023 -0.004953 -0.020557 14 H 0.000910 0.001141 0.000041 0.000057 -0.002366 -0.004885 15 C 0.026484 -0.156717 -0.023383 -0.077261 -0.706678 -0.169476 16 H 0.002023 -0.026289 -0.003415 -0.007467 0.008045 -0.015967 17 H 0.001293 -0.004662 -0.002671 -0.003901 -0.091354 -0.042530 18 H -0.005468 -0.059678 -0.000198 -0.007973 -0.079756 0.006185 19 O 0.041998 0.105469 -0.004709 0.002800 -0.440203 0.071827 20 O 0.000424 0.042733 0.001144 0.017239 -0.269119 0.014405 21 O -0.005221 -0.028276 -0.006198 -0.000896 0.014508 0.071497 22 O 0.014253 0.026939 0.005719 0.002097 0.009717 -0.015453 23 H -0.001362 -0.004104 0.000405 -0.000300 -0.005357 0.018414 7 8 9 10 11 12 1 H 0.013624 -0.004840 0.007811 -0.014753 -0.005597 -0.000091 2 C 0.118883 -0.011691 -0.051068 -0.028969 -0.009651 0.000084 3 H 0.009572 -0.011205 0.003322 -0.002838 0.001109 0.000079 4 H 0.008446 0.003922 -0.006175 -0.005337 0.001577 0.000132 5 C -0.334033 -0.009410 0.228042 0.128321 -0.071543 0.002003 6 C 0.318893 0.323916 -0.297335 -0.140489 0.105741 0.003548 7 H 1.103112 -0.154836 -0.082162 -0.048994 -0.057088 -0.003163 8 H -0.154836 0.595862 -0.045843 0.033459 -0.061715 -0.000891 9 C -0.082162 -0.045843 6.158001 0.190027 -0.364709 -0.033024 10 H -0.048994 0.033459 0.190027 0.890845 -0.345844 -0.017878 11 C -0.057088 -0.061715 -0.364709 -0.345844 6.783122 0.459455 12 H -0.003163 -0.000891 -0.033024 -0.017878 0.459455 0.380705 13 H -0.024978 -0.008411 -0.022241 0.010848 0.378202 -0.013344 14 H 0.007572 -0.008837 -0.047416 -0.065040 0.497334 0.009570 15 C -0.176670 -0.033624 0.011252 -0.005010 -0.004245 -0.000567 16 H -0.003942 -0.020034 0.007662 0.000023 0.001097 -0.000208 17 H -0.054458 -0.000827 0.006178 0.000548 0.000465 0.000143 18 H -0.018883 0.002250 0.002223 -0.000715 0.000811 0.000247 19 O -0.003203 0.000359 0.013211 -0.062445 0.014374 -0.000097 20 O -0.009154 -0.003912 -0.014262 0.011463 -0.000946 0.000342 21 O -0.016514 0.025417 -0.301380 -0.003273 0.079128 -0.004316 22 O 0.036078 -0.060520 -0.111365 0.002688 -0.045194 -0.002718 23 H -0.002199 0.008732 -0.000185 0.007156 -0.004395 -0.000096 13 14 15 16 17 18 1 H -0.000666 0.000910 0.026484 0.002023 0.001293 -0.005468 2 C 0.001096 0.001141 -0.156717 -0.026289 -0.004662 -0.059678 3 H -0.000106 0.000041 -0.023383 -0.003415 -0.002671 -0.000198 4 H 0.000023 0.000057 -0.077261 -0.007467 -0.003901 -0.007973 5 C -0.004953 -0.002366 -0.706678 0.008045 -0.091354 -0.079756 6 C -0.020557 -0.004885 -0.169476 -0.015967 -0.042530 0.006185 7 H -0.024978 0.007572 -0.176670 -0.003942 -0.054458 -0.018883 8 H -0.008411 -0.008837 -0.033624 -0.020034 -0.000827 0.002250 9 C -0.022241 -0.047416 0.011252 0.007662 0.006178 0.002223 10 H 0.010848 -0.065040 -0.005010 0.000023 0.000548 -0.000715 11 C 0.378202 0.497334 -0.004245 0.001097 0.000465 0.000811 12 H -0.013344 0.009570 -0.000567 -0.000208 0.000143 0.000247 13 H 0.413279 -0.018526 0.002592 0.000514 0.000131 0.000108 14 H -0.018526 0.387232 0.000710 0.000190 0.000127 -0.000007 15 C 0.002592 0.000710 7.293586 0.433600 0.526477 0.455753 16 H 0.000514 0.000190 0.433600 0.387362 0.003306 -0.009931 17 H 0.000131 0.000127 0.526477 0.003306 0.413279 -0.006344 18 H 0.000108 -0.000007 0.455753 -0.009931 -0.006344 0.406176 19 O 0.000963 0.001124 0.113439 -0.002111 0.033120 -0.002555 20 O -0.000023 -0.000257 0.066669 0.001068 0.007792 0.013475 21 O 0.005825 0.007354 -0.010218 -0.002385 -0.000588 0.000752 22 O 0.016081 -0.008747 -0.000258 0.000679 -0.000084 -0.000588 23 H 0.007369 -0.004189 -0.000228 -0.000286 -0.000075 0.000019 19 20 21 22 23 1 H 0.041998 0.000424 -0.005221 0.014253 -0.001362 2 C 0.105469 0.042733 -0.028276 0.026939 -0.004104 3 H -0.004709 0.001144 -0.006198 0.005719 0.000405 4 H 0.002800 0.017239 -0.000896 0.002097 -0.000300 5 C -0.440203 -0.269119 0.014508 0.009717 -0.005357 6 C 0.071827 0.014405 0.071497 -0.015453 0.018414 7 H -0.003203 -0.009154 -0.016514 0.036078 -0.002199 8 H 0.000359 -0.003912 0.025417 -0.060520 0.008732 9 C 0.013211 -0.014262 -0.301380 -0.111365 -0.000185 10 H -0.062445 0.011463 -0.003273 0.002688 0.007156 11 C 0.014374 -0.000946 0.079128 -0.045194 -0.004395 12 H -0.000097 0.000342 -0.004316 -0.002718 -0.000096 13 H 0.000963 -0.000023 0.005825 0.016081 0.007369 14 H 0.001124 -0.000257 0.007354 -0.008747 -0.004189 15 C 0.113439 0.066669 -0.010218 -0.000258 -0.000228 16 H -0.002111 0.001068 -0.002385 0.000679 -0.000286 17 H 0.033120 0.007792 -0.000588 -0.000084 -0.000075 18 H -0.002555 0.013475 0.000752 -0.000588 0.000019 19 O 8.665732 -0.244112 -0.000472 -0.001379 0.000150 20 O -0.244112 8.810820 0.002413 0.000059 0.000026 21 O -0.000472 0.002413 8.811107 -0.111219 0.012319 22 O -0.001379 0.000059 -0.111219 8.399065 0.148409 23 H 0.000150 0.000026 0.012319 0.148409 0.669946 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.018473 -0.020551 -0.003282 -0.010580 0.009193 -0.013306 2 C -0.020551 -0.047939 0.014357 -0.001681 0.045523 -0.000082 3 H -0.003282 0.014357 -0.003120 0.006132 -0.008236 0.007144 4 H -0.010580 -0.001681 0.006132 0.004967 -0.001611 0.006635 5 C 0.009193 0.045523 -0.008236 -0.001611 0.005064 -0.104342 6 C -0.013306 -0.000082 0.007144 0.006635 -0.104342 0.161337 7 H -0.004735 -0.010545 0.002212 0.000469 -0.084710 0.043506 8 H 0.001012 0.004891 0.000017 0.000664 -0.003845 -0.003408 9 C 0.008582 0.003258 -0.003173 -0.001609 -0.004981 -0.029560 10 H -0.000530 0.004442 0.000262 0.000264 -0.007670 0.000916 11 C 0.000346 0.000319 -0.000257 -0.000010 0.006251 0.005887 12 H -0.000017 -0.000147 -0.000030 0.000006 0.000839 -0.000903 13 H 0.000169 0.000329 -0.000062 0.000011 0.001877 -0.000043 14 H -0.000041 -0.000017 0.000009 -0.000010 -0.000234 0.000979 15 C 0.014313 0.032950 -0.011331 -0.003856 0.088427 -0.074589 16 H 0.000773 -0.004289 -0.000304 -0.001528 -0.006723 -0.006275 17 H 0.000134 0.004041 -0.000153 0.000605 0.013314 0.005459 18 H 0.001257 0.004892 -0.001410 -0.000342 0.003365 -0.008119 19 O 0.011333 -0.030298 -0.001108 -0.007099 0.049637 0.020561 20 O -0.010747 0.003364 0.002055 0.006721 -0.015490 -0.000417 21 O -0.001248 -0.002332 0.000655 -0.000221 0.001735 0.001055 22 O -0.000378 -0.000799 0.000216 -0.000063 0.000761 0.000411 23 H 0.000079 0.000177 -0.000021 0.000018 -0.000169 -0.000246 7 8 9 10 11 12 1 H -0.004735 0.001012 0.008582 -0.000530 0.000346 -0.000017 2 C -0.010545 0.004891 0.003258 0.004442 0.000319 -0.000147 3 H 0.002212 0.000017 -0.003173 0.000262 -0.000257 -0.000030 4 H 0.000469 0.000664 -0.001609 0.000264 -0.000010 0.000006 5 C -0.084710 -0.003845 -0.004981 -0.007670 0.006251 0.000839 6 C 0.043506 -0.003408 -0.029560 0.000916 0.005887 -0.000903 7 H 0.038247 0.001113 0.012402 0.010365 -0.015894 -0.002116 8 H 0.001113 0.008691 -0.002038 -0.003846 0.005454 0.000122 9 C 0.012402 -0.002038 0.031147 -0.002798 -0.016218 0.000001 10 H 0.010365 -0.003846 -0.002798 0.002848 -0.003857 0.000536 11 C -0.015894 0.005454 -0.016218 -0.003857 0.014437 0.000749 12 H -0.002116 0.000122 0.000001 0.000536 0.000749 0.000060 13 H -0.002610 0.000790 -0.003375 -0.000974 0.003493 0.000622 14 H 0.000626 0.000021 0.001050 0.000362 -0.002472 -0.000159 15 C 0.006877 -0.008953 0.003360 -0.002663 0.000904 0.000315 16 H -0.003487 -0.001062 0.000991 -0.000010 0.000044 0.000018 17 H 0.004093 0.000697 -0.001552 -0.000299 0.000213 0.000065 18 H 0.000123 -0.000918 0.000636 -0.000036 0.000010 0.000006 19 O 0.008723 0.002979 0.007853 -0.000274 0.000545 0.000078 20 O -0.000786 -0.001138 -0.003366 0.001379 -0.000300 -0.000063 21 O -0.000830 -0.000389 -0.000610 0.001415 0.000407 -0.000071 22 O 0.000244 -0.000472 0.000282 0.000466 -0.000380 -0.000074 23 H 0.000061 0.000014 0.000205 -0.000070 -0.000031 0.000012 13 14 15 16 17 18 1 H 0.000169 -0.000041 0.014313 0.000773 0.000134 0.001257 2 C 0.000329 -0.000017 0.032950 -0.004289 0.004041 0.004892 3 H -0.000062 0.000009 -0.011331 -0.000304 -0.000153 -0.001410 4 H 0.000011 -0.000010 -0.003856 -0.001528 0.000605 -0.000342 5 C 0.001877 -0.000234 0.088427 -0.006723 0.013314 0.003365 6 C -0.000043 0.000979 -0.074589 -0.006275 0.005459 -0.008119 7 H -0.002610 0.000626 0.006877 -0.003487 0.004093 0.000123 8 H 0.000790 0.000021 -0.008953 -0.001062 0.000697 -0.000918 9 C -0.003375 0.001050 0.003360 0.000991 -0.001552 0.000636 10 H -0.000974 0.000362 -0.002663 -0.000010 -0.000299 -0.000036 11 C 0.003493 -0.002472 0.000904 0.000044 0.000213 0.000010 12 H 0.000622 -0.000159 0.000315 0.000018 0.000065 0.000006 13 H 0.000542 -0.000543 -0.000316 0.000042 -0.000033 -0.000025 14 H -0.000543 0.000275 -0.000001 -0.000017 -0.000010 0.000011 15 C -0.000316 -0.000001 -0.005988 0.019489 -0.022617 0.000589 16 H 0.000042 -0.000017 0.019489 -0.000938 0.000068 0.003195 17 H -0.000033 -0.000010 -0.022617 0.000068 0.000798 -0.002720 18 H -0.000025 0.000011 0.000589 0.003195 -0.002720 -0.001337 19 O 0.000066 -0.000075 -0.053821 -0.000429 0.000397 -0.006416 20 O -0.000022 0.000014 0.012731 0.001621 -0.003420 0.004244 21 O 0.000121 0.000102 0.001434 0.000021 0.000109 0.000074 22 O 0.000033 0.000133 0.000301 -0.000008 0.000028 0.000018 23 H -0.000042 -0.000010 -0.000084 0.000000 -0.000005 -0.000009 19 20 21 22 23 1 H 0.011333 -0.010747 -0.001248 -0.000378 0.000079 2 C -0.030298 0.003364 -0.002332 -0.000799 0.000177 3 H -0.001108 0.002055 0.000655 0.000216 -0.000021 4 H -0.007099 0.006721 -0.000221 -0.000063 0.000018 5 C 0.049637 -0.015490 0.001735 0.000761 -0.000169 6 C 0.020561 -0.000417 0.001055 0.000411 -0.000246 7 H 0.008723 -0.000786 -0.000830 0.000244 0.000061 8 H 0.002979 -0.001138 -0.000389 -0.000472 0.000014 9 C 0.007853 -0.003366 -0.000610 0.000282 0.000205 10 H -0.000274 0.001379 0.001415 0.000466 -0.000070 11 C 0.000545 -0.000300 0.000407 -0.000380 -0.000031 12 H 0.000078 -0.000063 -0.000071 -0.000074 0.000012 13 H 0.000066 -0.000022 0.000121 0.000033 -0.000042 14 H -0.000075 0.000014 0.000102 0.000133 -0.000010 15 C -0.053821 0.012731 0.001434 0.000301 -0.000084 16 H -0.000429 0.001621 0.000021 -0.000008 0.000000 17 H 0.000397 -0.003420 0.000109 0.000028 -0.000005 18 H -0.006416 0.004244 0.000074 0.000018 -0.000009 19 O 0.448861 -0.164594 -0.001258 -0.000199 0.000031 20 O -0.164594 0.884579 -0.000004 -0.000010 0.000005 21 O -0.001258 -0.000004 -0.000052 -0.000174 -0.000040 22 O -0.000199 -0.000010 -0.000174 -0.000333 0.000128 23 H 0.000031 0.000005 -0.000040 0.000128 0.000005 Mulliken charges and spin densities: 1 2 1 H 0.270380 0.000251 2 C -1.373625 -0.000136 3 H 0.306721 0.000573 4 H 0.246553 -0.002117 5 C 1.943147 -0.012025 6 C -0.571491 0.012602 7 H 0.374096 0.003348 8 H 0.442678 0.000400 9 C 0.749436 0.000488 10 H 0.466207 0.000231 11 C -1.351490 -0.000361 12 H 0.220086 -0.000151 13 H 0.276776 0.000049 14 H 0.246909 -0.000007 15 C -1.566227 -0.002528 16 H 0.246466 0.001192 17 H 0.214635 -0.000786 18 H 0.304098 -0.002912 19 O -0.303281 0.285493 20 O -0.448285 0.716357 21 O -0.539363 -0.000099 22 O -0.304258 0.000130 23 H 0.149831 0.000007 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.549970 -0.001430 5 C 1.943147 -0.012025 6 C 0.245284 0.016350 9 C 1.215643 0.000719 11 C -0.607719 -0.000469 15 C -0.801028 -0.005033 19 O -0.303281 0.285493 20 O -0.448285 0.716357 21 O -0.539363 -0.000099 22 O -0.154427 0.000137 Electronic spatial extent (au): = 1745.1545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7228 Y= 0.3066 Z= 1.8711 Tot= 3.3179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7276 YY= -61.7567 ZZ= -61.9276 XY= -4.2576 XZ= -4.0497 YZ= -1.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4097 YY= -0.6194 ZZ= -0.7903 XY= -4.2576 XZ= -4.0497 YZ= -1.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.8859 YYY= 0.0397 ZZZ= -6.0287 XYY= 5.2476 XXY= 17.2607 XXZ= 4.7217 XZZ= 0.6579 YZZ= 0.4932 YYZ= -0.5206 XYZ= 3.5871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.2923 YYYY= -461.1361 ZZZZ= -327.7073 XXXY= 57.7470 XXXZ= -34.7325 YYYX= 24.7217 YYYZ= 1.3238 ZZZX= 6.8410 ZZZY= 4.1912 XXYY= -304.5748 XXZZ= -299.1286 YYZZ= -129.2032 XXYZ= -12.1066 YYXZ= -5.1678 ZZXY= 5.7759 N-N= 5.983429115031D+02 E-N=-2.454568768999D+03 KE= 5.337128602989D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.07421 -0.38330 -0.35832 2 C(13) 0.00225 2.53287 0.90379 0.84487 3 H(1) -0.00043 -1.92374 -0.68644 -0.64169 4 H(1) -0.00006 -0.28742 -0.10256 -0.09587 5 C(13) -0.00872 -9.80796 -3.49972 -3.27158 6 C(13) -0.00099 -1.10808 -0.39539 -0.36962 7 H(1) -0.00009 -0.39342 -0.14038 -0.13123 8 H(1) -0.00040 -1.79863 -0.64180 -0.59996 9 C(13) 0.00021 0.23126 0.08252 0.07714 10 H(1) 0.00011 0.48012 0.17132 0.16015 11 C(13) 0.00008 0.08612 0.03073 0.02873 12 H(1) 0.00000 -0.00164 -0.00059 -0.00055 13 H(1) 0.00003 0.14536 0.05187 0.04849 14 H(1) 0.00000 0.02144 0.00765 0.00715 15 C(13) 0.00289 3.24666 1.15849 1.08297 16 H(1) -0.00035 -1.57805 -0.56309 -0.52638 17 H(1) -0.00022 -0.96261 -0.34348 -0.32109 18 H(1) -0.00016 -0.70150 -0.25031 -0.23400 19 O(17) 0.03957 -23.98471 -8.55834 -8.00044 20 O(17) 0.03879 -23.51634 -8.39121 -7.84421 21 O(17) 0.00033 -0.19855 -0.07085 -0.06623 22 O(17) -0.00008 0.04818 0.01719 0.01607 23 H(1) -0.00001 -0.02645 -0.00944 -0.00882 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000950 0.003006 -0.003955 2 Atom -0.008109 0.015924 -0.007815 3 Atom -0.001180 0.003653 -0.002473 4 Atom -0.005173 0.012997 -0.007824 5 Atom -0.001360 0.001766 -0.000406 6 Atom 0.004022 -0.003586 -0.000436 7 Atom 0.002774 -0.004716 0.001942 8 Atom 0.001522 -0.001597 0.000074 9 Atom 0.005814 -0.003475 -0.002339 10 Atom 0.009581 -0.005050 -0.004531 11 Atom 0.002323 -0.001238 -0.001085 12 Atom 0.001804 -0.000781 -0.001022 13 Atom 0.001377 -0.000861 -0.000516 14 Atom 0.001639 -0.000788 -0.000851 15 Atom 0.000686 -0.006074 0.005388 16 Atom -0.002320 0.000463 0.001858 17 Atom -0.005091 -0.004581 0.009671 18 Atom -0.005672 0.000447 0.005225 19 Atom -0.389952 -0.489445 0.879397 20 Atom -0.680657 -0.948199 1.628856 21 Atom 0.002954 -0.001313 -0.001641 22 Atom 0.001207 -0.000312 -0.000895 23 Atom 0.001002 -0.000397 -0.000606 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007064 -0.002663 -0.003056 2 Atom 0.003551 0.003557 -0.007771 3 Atom 0.003562 0.001353 0.001661 4 Atom 0.003861 0.000690 0.000141 5 Atom 0.006487 0.005678 0.006609 6 Atom 0.003278 0.005836 0.001430 7 Atom -0.000756 0.006799 -0.000770 8 Atom 0.001867 0.002918 0.001304 9 Atom 0.000925 0.002182 0.000570 10 Atom -0.001526 -0.001735 0.000274 11 Atom -0.000666 0.000901 -0.000215 12 Atom -0.001332 0.000995 -0.000452 13 Atom -0.000131 0.000873 -0.000057 14 Atom -0.000462 0.000134 -0.000030 15 Atom -0.005682 -0.008423 0.012857 16 Atom 0.001218 0.001233 0.004603 17 Atom 0.000131 0.000175 0.002071 18 Atom -0.002920 -0.002011 0.010679 19 Atom 0.395334 -0.879322 -0.674032 20 Atom 0.684780 -1.643266 -1.307034 21 Atom 0.001619 -0.000574 -0.000136 22 Atom 0.001168 0.000620 0.000508 23 Atom 0.000601 0.000163 0.000065 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.755 -0.983 -0.919 0.7769 -0.5803 0.2442 1 H(1) Bbb -0.0051 -2.725 -0.972 -0.909 -0.0186 0.3666 0.9302 Bcc 0.0103 5.480 1.955 1.828 0.6294 0.7272 -0.2740 Baa -0.0137 -1.842 -0.657 -0.614 -0.6301 0.2666 0.7293 2 C(13) Bbb -0.0047 -0.635 -0.227 -0.212 0.7711 0.1038 0.6282 Bcc 0.0185 2.477 0.884 0.826 0.0918 0.9582 -0.2709 Baa -0.0034 -1.834 -0.654 -0.612 0.7256 -0.2112 -0.6549 3 H(1) Bbb -0.0026 -1.399 -0.499 -0.467 0.5078 -0.4779 0.7168 Bcc 0.0061 3.233 1.154 1.078 0.4643 0.8527 0.2396 Baa -0.0080 -4.284 -1.529 -1.429 -0.2949 0.0478 0.9543 4 H(1) Bbb -0.0058 -3.072 -1.096 -1.025 0.9344 -0.1946 0.2985 Bcc 0.0138 7.356 2.625 2.454 0.2000 0.9797 0.0128 Baa -0.0067 -0.896 -0.320 -0.299 0.8406 -0.2857 -0.4603 5 C(13) Bbb -0.0060 -0.805 -0.287 -0.269 -0.1395 0.7068 -0.6935 Bcc 0.0127 1.701 0.607 0.567 0.5234 0.6472 0.5542 Baa -0.0052 -0.694 -0.248 -0.231 -0.5398 0.7108 0.4510 6 C(13) Bbb -0.0039 -0.517 -0.184 -0.172 -0.2589 -0.6500 0.7145 Bcc 0.0090 1.210 0.432 0.404 0.8010 0.2689 0.5349 Baa -0.0048 -2.564 -0.915 -0.855 -0.0279 0.9896 0.1412 7 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 -0.6871 -0.1216 0.7163 Bcc 0.0093 4.937 1.762 1.647 0.7260 -0.0770 0.6833 Baa -0.0025 -1.321 -0.471 -0.441 -0.4902 0.8634 0.1194 8 H(1) Bbb -0.0022 -1.152 -0.411 -0.384 -0.4545 -0.3701 0.8102 Bcc 0.0046 2.473 0.882 0.825 0.7437 0.3429 0.5739 Baa -0.0037 -0.498 -0.178 -0.166 -0.0030 0.9252 -0.3793 9 C(13) Bbb -0.0028 -0.370 -0.132 -0.123 -0.2665 0.3649 0.8921 Bcc 0.0065 0.868 0.310 0.290 0.9638 0.1037 0.2455 Baa -0.0052 -2.788 -0.995 -0.930 0.0788 0.9789 -0.1886 10 H(1) Bbb -0.0047 -2.521 -0.900 -0.841 0.1371 0.1768 0.9747 Bcc 0.0100 5.309 1.894 1.771 0.9874 -0.1027 -0.1202 Baa -0.0014 -0.187 -0.067 -0.062 0.0250 0.8502 0.5259 11 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 -0.2957 -0.4962 0.8163 Bcc 0.0027 0.358 0.128 0.120 0.9549 -0.1759 0.2390 Baa -0.0014 -0.732 -0.261 -0.244 0.0963 0.7327 0.6736 12 H(1) Bbb -0.0013 -0.703 -0.251 -0.234 -0.4599 -0.5674 0.6830 Bcc 0.0027 1.435 0.512 0.478 0.8827 -0.3756 0.2823 Baa -0.0009 -0.465 -0.166 -0.155 -0.0906 0.9238 0.3720 13 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 -0.3562 -0.3789 0.8541 Bcc 0.0017 0.921 0.329 0.307 0.9300 -0.0551 0.3634 Baa -0.0009 -0.466 -0.166 -0.156 0.1568 0.9407 0.3008 14 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 -0.1041 -0.2871 0.9522 Bcc 0.0017 0.923 0.329 0.308 0.9821 -0.1806 0.0529 Baa -0.0144 -1.935 -0.691 -0.646 0.0157 0.8418 -0.5396 15 C(13) Bbb -0.0049 -0.652 -0.233 -0.218 0.8775 0.2472 0.4111 Bcc 0.0193 2.588 0.923 0.863 -0.4794 0.4800 0.7347 Baa -0.0035 -1.874 -0.669 -0.625 -0.1359 0.7674 -0.6266 16 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 0.9704 -0.0244 -0.2403 Bcc 0.0062 3.291 1.174 1.098 0.1997 0.6407 0.7413 Baa -0.0051 -2.740 -0.978 -0.914 0.9277 -0.3711 0.0409 17 H(1) Bbb -0.0048 -2.579 -0.920 -0.860 0.3732 0.9178 -0.1355 Bcc 0.0100 5.319 1.898 1.774 0.0127 0.1410 0.9899 Baa -0.0085 -4.562 -1.628 -1.522 0.3965 0.7527 -0.5256 18 H(1) Bbb -0.0058 -3.098 -1.105 -1.033 0.9026 -0.2152 0.3728 Bcc 0.0144 7.660 2.733 2.555 -0.1675 0.6223 0.7647 Baa -0.8613 62.322 22.238 20.788 0.8629 -0.4269 0.2706 19 O(17) Bbb -0.7568 54.759 19.539 18.266 0.2612 0.8350 0.4844 Bcc 1.6180 -117.081 -41.777 -39.054 -0.4327 -0.3473 0.8320 Baa -1.5349 111.065 39.631 37.047 0.9001 -0.1137 0.4205 20 O(17) Bbb -1.4949 108.172 38.598 36.082 -0.0517 0.9307 0.3622 Bcc 3.0298 -219.237 -78.229 -73.130 -0.4326 -0.3478 0.8318 Baa -0.0019 0.136 0.048 0.045 -0.3352 0.8919 -0.3036 21 O(17) Bbb -0.0017 0.122 0.044 0.041 0.0042 0.3236 0.9462 Bcc 0.0036 -0.258 -0.092 -0.086 0.9421 0.3159 -0.1122 Baa -0.0012 0.086 0.031 0.029 0.0537 -0.5517 0.8323 22 O(17) Bbb -0.0009 0.062 0.022 0.021 -0.5355 0.6876 0.4904 Bcc 0.0021 -0.148 -0.053 -0.050 0.8428 0.4720 0.2586 Baa -0.0006 -0.334 -0.119 -0.111 0.1347 -0.5824 0.8016 23 H(1) Bbb -0.0006 -0.329 -0.117 -0.110 -0.3328 0.7354 0.5903 Bcc 0.0012 0.663 0.236 0.221 0.9333 0.3463 0.0947 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001776680 -0.000059556 0.002991736 2 6 0.000206302 -0.000835503 0.001146967 3 1 -0.001352578 -0.003290826 -0.001240620 4 1 0.003151576 -0.001352291 0.001434014 5 6 -0.002474257 -0.004177786 -0.003053890 6 6 -0.000187604 -0.000020844 -0.000686869 7 1 0.000584905 0.002822428 -0.002264842 8 1 -0.001420575 -0.002114918 -0.002277724 9 6 0.001870342 0.004545032 -0.001857919 10 1 0.000976025 0.001241172 0.003071186 11 6 -0.000701539 0.000491808 -0.000253981 12 1 0.001056092 0.003803611 -0.001102218 13 1 -0.001995214 -0.000878903 -0.003047199 14 1 -0.003069767 0.001120625 0.002580477 15 6 0.001053269 0.000033744 -0.000520793 16 1 -0.000692151 -0.002870702 -0.002557685 17 1 0.000680170 0.002811052 -0.002664423 18 1 0.003572524 -0.000775208 0.000624365 19 8 -0.014572853 0.009014640 -0.003834917 20 8 0.019279710 -0.001746969 0.009257694 21 8 0.004262378 0.002675985 0.015654532 22 8 0.002649044 -0.010056151 -0.015381073 23 1 -0.011099120 -0.000380438 0.003983181 ------------------------------------------------------------------- Cartesian Forces: Max 0.019279710 RMS 0.005047876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021395604 RMS 0.003731887 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 --- 0.00269 0.00274 0.00303 0.00380 0.00386 Eigenvalues --- 0.00409 0.00466 0.01139 0.03037 0.03723 Eigenvalues --- 0.03754 0.04566 0.04682 0.05544 0.05548 Eigenvalues --- 0.05566 0.05686 0.05717 0.05788 0.06074 Eigenvalues --- 0.07018 0.07655 0.09087 0.12742 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16148 Eigenvalues --- 0.16974 0.17431 0.20413 0.22017 0.25000 Eigenvalues --- 0.25000 0.28739 0.28771 0.29502 0.29543 Eigenvalues --- 0.29703 0.31862 0.33970 0.33973 0.34140 Eigenvalues --- 0.34159 0.34159 0.34163 0.34164 0.34208 Eigenvalues --- 0.34212 0.34383 0.34388 0.34590 0.36638 Eigenvalues --- 0.39341 0.52641 0.62029 RFO step: Lambda=-4.14332034D-03 EMin= 2.69452092D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03977043 RMS(Int)= 0.00091074 Iteration 2 RMS(Cart)= 0.00088389 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06346 -0.00340 0.00000 -0.00970 -0.00970 2.05376 R2 2.06974 -0.00370 0.00000 -0.01068 -0.01068 2.05906 R3 2.06681 -0.00367 0.00000 -0.01055 -0.01055 2.05626 R4 2.88560 -0.00702 0.00000 -0.02329 -0.02329 2.86231 R5 2.90483 -0.00786 0.00000 -0.02693 -0.02693 2.87790 R6 2.88968 -0.00692 0.00000 -0.02314 -0.02314 2.86655 R7 2.84397 -0.01012 0.00000 -0.03136 -0.03136 2.81261 R8 2.07376 -0.00366 0.00000 -0.01063 -0.01063 2.06313 R9 2.07056 -0.00340 0.00000 -0.00984 -0.00984 2.06072 R10 2.90552 -0.00727 0.00000 -0.02494 -0.02494 2.88058 R11 2.07380 -0.00338 0.00000 -0.00984 -0.00984 2.06396 R12 2.88884 -0.00675 0.00000 -0.02252 -0.02252 2.86631 R13 2.72459 -0.00979 0.00000 -0.02461 -0.02461 2.69997 R14 2.07095 -0.00405 0.00000 -0.01172 -0.01172 2.05922 R15 2.06981 -0.00368 0.00000 -0.01064 -0.01064 2.05917 R16 2.07063 -0.00413 0.00000 -0.01194 -0.01194 2.05868 R17 2.07062 -0.00384 0.00000 -0.01110 -0.01110 2.05952 R18 2.07055 -0.00388 0.00000 -0.01121 -0.01121 2.05934 R19 2.06689 -0.00365 0.00000 -0.01049 -0.01049 2.05640 R20 2.49370 -0.02140 0.00000 -0.03426 -0.03426 2.45944 R21 2.76395 -0.01758 0.00000 -0.04743 -0.04743 2.71652 R22 1.83990 -0.01178 0.00000 -0.02220 -0.02220 1.81770 A1 1.87879 0.00073 0.00000 0.00380 0.00379 1.88258 A2 1.90616 0.00072 0.00000 0.00456 0.00456 1.91072 A3 1.94963 -0.00084 0.00000 -0.00536 -0.00537 1.94426 A4 1.89983 0.00067 0.00000 0.00455 0.00454 1.90438 A5 1.90967 -0.00073 0.00000 -0.00456 -0.00457 1.90510 A6 1.91875 -0.00048 0.00000 -0.00260 -0.00261 1.91614 A7 2.01063 -0.00070 0.00000 -0.00692 -0.00692 2.00371 A8 1.95251 0.00032 0.00000 0.00050 0.00048 1.95299 A9 1.89348 -0.00001 0.00000 0.00098 0.00098 1.89446 A10 1.93391 0.00006 0.00000 -0.00076 -0.00078 1.93313 A11 1.78537 0.00035 0.00000 0.00361 0.00361 1.78898 A12 1.87533 0.00001 0.00000 0.00371 0.00371 1.87904 A13 1.87555 0.00071 0.00000 0.00461 0.00463 1.88018 A14 1.89226 0.00055 0.00000 -0.00082 -0.00087 1.89139 A15 2.05118 -0.00230 0.00000 -0.01172 -0.01174 2.03944 A16 1.85932 -0.00018 0.00000 0.00455 0.00454 1.86387 A17 1.88326 0.00076 0.00000 0.00519 0.00521 1.88846 A18 1.89350 0.00060 0.00000 -0.00025 -0.00030 1.89320 A19 1.92090 0.00001 0.00000 0.00090 0.00092 1.92182 A20 1.96207 -0.00077 0.00000 -0.00732 -0.00736 1.95472 A21 1.96287 0.00015 0.00000 -0.00285 -0.00290 1.95997 A22 1.90911 0.00049 0.00000 0.00585 0.00586 1.91498 A23 1.74707 0.00031 0.00000 0.00920 0.00920 1.75628 A24 1.94974 -0.00005 0.00000 -0.00349 -0.00354 1.94619 A25 1.92268 -0.00060 0.00000 -0.00342 -0.00342 1.91926 A26 1.94178 -0.00080 0.00000 -0.00545 -0.00546 1.93632 A27 1.92488 -0.00040 0.00000 -0.00213 -0.00213 1.92275 A28 1.88740 0.00065 0.00000 0.00337 0.00336 1.89076 A29 1.88640 0.00064 0.00000 0.00501 0.00501 1.89141 A30 1.89937 0.00058 0.00000 0.00309 0.00308 1.90245 A31 1.91516 -0.00078 0.00000 -0.00495 -0.00496 1.91020 A32 1.94020 -0.00061 0.00000 -0.00356 -0.00357 1.93663 A33 1.92531 -0.00065 0.00000 -0.00389 -0.00390 1.92142 A34 1.89229 0.00071 0.00000 0.00425 0.00424 1.89653 A35 1.89284 0.00068 0.00000 0.00380 0.00379 1.89662 A36 1.89708 0.00071 0.00000 0.00475 0.00475 1.90183 A37 1.98364 -0.00408 0.00000 -0.01607 -0.01607 1.96757 A38 1.89639 -0.00295 0.00000 -0.01161 -0.01161 1.88479 A39 1.74559 -0.00079 0.00000 -0.00479 -0.00479 1.74080 D1 1.01113 0.00010 0.00000 0.00840 0.00840 1.01953 D2 -3.04282 -0.00013 0.00000 0.00174 0.00175 -3.04107 D3 -0.97717 0.00007 0.00000 0.00723 0.00723 -0.96994 D4 -1.06748 0.00020 0.00000 0.00999 0.00998 -1.05749 D5 1.16176 -0.00003 0.00000 0.00333 0.00333 1.16508 D6 -3.05578 0.00017 0.00000 0.00882 0.00881 -3.04697 D7 3.13018 0.00012 0.00000 0.00881 0.00881 3.13898 D8 -0.92377 -0.00011 0.00000 0.00215 0.00215 -0.92162 D9 1.14187 0.00009 0.00000 0.00764 0.00764 1.14951 D10 -3.08659 0.00030 0.00000 0.02015 0.02016 -3.06642 D11 1.19330 -0.00013 0.00000 0.01289 0.01291 1.20621 D12 -0.96039 0.00029 0.00000 0.02262 0.02262 -0.93776 D13 0.95806 0.00039 0.00000 0.02607 0.02606 0.98413 D14 -1.04523 -0.00004 0.00000 0.01881 0.01881 -1.02642 D15 3.08426 0.00038 0.00000 0.02854 0.02852 3.11278 D16 -1.03639 0.00018 0.00000 0.02027 0.02027 -1.01612 D17 -3.03968 -0.00026 0.00000 0.01301 0.01301 -3.02667 D18 1.08981 0.00017 0.00000 0.02274 0.02273 1.11254 D19 -1.08359 0.00027 0.00000 0.00311 0.00312 -1.08047 D20 3.10655 0.00028 0.00000 0.00331 0.00331 3.10986 D21 1.00078 0.00022 0.00000 0.00228 0.00229 1.00307 D22 1.18605 -0.00036 0.00000 -0.00655 -0.00655 1.17950 D23 -0.90700 -0.00035 0.00000 -0.00635 -0.00635 -0.91335 D24 -3.01277 -0.00041 0.00000 -0.00738 -0.00738 -3.02015 D25 3.12318 0.00009 0.00000 -0.00073 -0.00073 3.12245 D26 1.03013 0.00010 0.00000 -0.00053 -0.00053 1.02960 D27 -1.07563 0.00004 0.00000 -0.00156 -0.00156 -1.07719 D28 -1.01905 -0.00029 0.00000 0.00370 0.00371 -1.01534 D29 3.13195 0.00033 0.00000 0.00931 0.00931 3.14126 D30 1.09489 0.00010 0.00000 0.00701 0.00700 1.10189 D31 -0.65942 -0.00028 0.00000 -0.00944 -0.00942 -0.66885 D32 -2.79220 -0.00039 0.00000 -0.01253 -0.01252 -2.80471 D33 1.27215 0.00019 0.00000 0.00068 0.00068 1.27283 D34 1.46280 -0.00032 0.00000 -0.00731 -0.00732 1.45548 D35 -0.66997 -0.00043 0.00000 -0.01041 -0.01041 -0.68038 D36 -2.88881 0.00014 0.00000 0.00280 0.00279 -2.88602 D37 -2.81249 0.00018 0.00000 0.00060 0.00059 -2.81189 D38 1.33792 0.00007 0.00000 -0.00250 -0.00250 1.33543 D39 -0.88091 0.00064 0.00000 0.01071 0.01070 -0.87021 D40 1.12660 0.00002 0.00000 0.00287 0.00286 1.12946 D41 -0.96629 0.00011 0.00000 0.00443 0.00442 -0.96187 D42 -3.07570 0.00018 0.00000 0.00558 0.00557 -3.07014 D43 -1.01283 0.00017 0.00000 0.00253 0.00253 -1.01030 D44 -3.10572 0.00026 0.00000 0.00409 0.00409 -3.10163 D45 1.06805 0.00033 0.00000 0.00524 0.00524 1.07329 D46 -2.93075 -0.00045 0.00000 -0.00988 -0.00987 -2.94062 D47 1.25954 -0.00035 0.00000 -0.00832 -0.00831 1.25123 D48 -0.84987 -0.00028 0.00000 -0.00717 -0.00716 -0.85703 D49 1.06859 -0.00044 0.00000 -0.00951 -0.00951 1.05908 D50 3.10689 -0.00020 0.00000 -0.00455 -0.00455 3.10234 D51 -1.15680 0.00051 0.00000 0.00565 0.00565 -1.15115 D52 2.07166 -0.00098 0.00000 -0.11162 -0.11162 1.96004 Item Value Threshold Converged? Maximum Force 0.021396 0.000450 NO RMS Force 0.003732 0.000300 NO Maximum Displacement 0.161694 0.001800 NO RMS Displacement 0.039910 0.001200 NO Predicted change in Energy=-2.132084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.433829 1.173574 -1.519097 2 6 0 -1.030769 1.407331 -0.641510 3 1 0 -0.556406 2.242776 -0.127449 4 1 0 -2.031525 1.701504 -0.951302 5 6 0 -1.112788 0.225208 0.301932 6 6 0 0.230953 -0.284696 0.805560 7 1 0 0.043797 -1.175923 1.407745 8 1 0 0.653882 0.464879 1.475206 9 6 0 1.274370 -0.633465 -0.249542 10 1 0 0.795396 -1.107328 -1.109160 11 6 0 2.355794 -1.543991 0.300101 12 1 0 1.926295 -2.506119 0.578083 13 1 0 2.820138 -1.107698 1.184074 14 1 0 3.122047 -1.715393 -0.455074 15 6 0 -2.055741 0.490169 1.460231 16 1 0 -1.685372 1.332511 2.044233 17 1 0 -2.127806 -0.380731 2.111311 18 1 0 -3.047805 0.735104 1.086075 19 8 0 -1.640037 -0.945515 -0.450832 20 8 0 -2.808962 -0.720257 -0.976869 21 8 0 1.831553 0.528847 -0.865940 22 8 0 2.469139 1.311653 0.157370 23 1 0 3.387708 1.211903 -0.110042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086802 0.000000 3 H 1.759234 1.089609 0.000000 4 H 1.775875 1.088127 1.774172 0.000000 5 C 2.162528 1.514669 2.136471 2.143390 0.000000 6 C 2.823564 2.559083 2.806876 3.485736 1.522919 7 H 3.783473 3.468046 3.795335 4.260475 2.126895 8 H 3.263619 2.864743 2.682204 3.824734 2.134277 9 C 2.791971 3.103571 3.411658 4.107735 2.596145 10 H 2.623272 3.142783 3.743571 3.988225 2.721764 11 C 4.298446 4.589743 4.796177 5.598912 3.893730 12 H 4.848555 5.054377 5.404959 5.975571 4.095416 13 H 4.806208 4.948496 4.934249 5.999173 4.245317 14 H 4.703459 5.199235 5.413451 6.203284 4.719409 15 C 3.460352 2.511786 2.800066 2.698780 1.516912 16 H 3.780071 2.765378 2.611388 3.037961 2.142332 17 H 4.297125 3.461023 3.790004 3.704668 2.161313 18 H 3.716456 2.739502 3.154803 2.473390 2.149224 19 O 2.662079 2.437919 3.382903 2.722212 1.488367 20 O 3.085751 2.793039 3.817733 2.543617 2.325133 21 O 2.444227 3.002498 3.030721 4.038042 3.182023 22 O 3.355120 3.591201 3.178370 4.651571 3.745860 23 H 4.073212 4.454615 4.076646 5.505953 4.625771 6 7 8 9 10 6 C 0.000000 7 H 1.091761 0.000000 8 H 1.090485 1.751852 0.000000 9 C 1.524336 2.134285 2.136848 0.000000 10 H 2.159044 2.627626 3.028333 1.092202 0.000000 11 C 2.521163 2.589919 2.883216 1.516787 2.147448 12 H 2.803686 2.449808 3.354205 2.148675 2.466240 13 H 2.743080 2.786172 2.692660 2.160914 3.059167 14 H 3.463310 3.638234 3.817251 2.150981 2.492163 15 C 2.501595 2.680798 2.709782 3.908391 4.157252 16 H 2.796778 3.112456 2.559040 4.229248 4.695839 17 H 2.697768 2.417270 2.976150 4.148771 4.409590 18 H 3.445132 3.648767 3.731881 4.726315 4.794143 19 O 2.348575 2.518470 3.310724 2.937969 2.528025 20 O 3.550753 3.745964 4.405508 4.148511 3.627495 21 O 2.453097 3.357374 2.621443 1.428765 1.951883 22 O 2.824528 3.692392 2.397682 2.318735 3.202652 23 H 3.611543 4.380312 3.247285 2.809099 3.618999 11 12 13 14 15 11 C 0.000000 12 H 1.089694 0.000000 13 H 1.089668 1.766851 0.000000 14 H 1.089408 1.767055 1.774048 0.000000 15 C 4.994532 5.060883 5.138447 5.944946 0.000000 16 H 5.258069 5.470723 5.195586 6.216714 1.089850 17 H 4.973562 4.827400 5.086295 5.994048 1.089754 18 H 5.917002 5.958629 6.151283 6.815215 1.088199 19 O 4.109591 4.026521 4.753144 4.823917 2.426141 20 O 5.383669 5.294322 6.042065 6.036508 2.823461 21 O 2.435393 3.362320 2.803237 2.621221 4.530301 22 O 2.861455 3.879054 2.651524 3.156641 4.779836 23 H 2.971198 4.053755 2.716140 2.959507 5.711200 16 17 18 19 20 16 H 0.000000 17 H 1.770719 0.000000 18 H 1.769516 1.772737 0.000000 19 O 3.378876 2.668609 2.677382 0.000000 20 O 3.821435 3.180583 2.535914 1.301477 0.000000 21 O 4.635056 5.036654 5.259377 3.794469 4.806969 22 O 4.562965 5.273894 5.624196 4.727583 5.768319 23 H 5.512857 6.155630 6.563068 5.481679 6.548538 21 22 23 21 O 0.000000 22 O 1.437520 0.000000 23 H 1.859991 0.961888 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.427696 1.155943 -1.535608 2 6 0 -1.024771 1.399018 -0.660649 3 1 0 -0.549785 2.239060 -0.154719 4 1 0 -2.025099 1.691098 -0.973786 5 6 0 -1.108380 0.226423 0.294471 6 6 0 0.234633 -0.279792 0.803729 7 1 0 0.046324 -1.164797 1.414669 8 1 0 0.658033 0.475982 1.466068 9 6 0 1.278145 -0.640088 -0.247399 10 1 0 0.799058 -1.121999 -1.102467 11 6 0 2.358418 -1.546185 0.311743 12 1 0 1.927833 -2.505068 0.599098 13 1 0 2.822827 -1.101585 1.191533 14 1 0 3.124818 -1.725860 -0.441357 15 6 0 -2.051556 0.503840 1.449668 16 1 0 -1.680586 1.351579 2.025421 17 1 0 -2.124774 -0.360467 2.109348 18 1 0 -3.043215 0.746036 1.072664 19 8 0 -1.636489 -0.951202 -0.446837 20 8 0 -2.804964 -0.730016 -0.975596 21 8 0 1.836759 0.515475 -0.875088 22 8 0 2.474701 1.307783 0.140659 23 1 0 3.393282 1.204456 -0.125349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1549457 0.7967914 0.7385976 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 605.4577546375 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 = 605.4419263265 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004388 -0.000546 -0.000534 Ang= 0.51 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) = -537.185116547 A.U. after 17 cycles NFock= 17 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000580329 0.000454593 -0.000051214 2 6 -0.000129705 0.001017030 -0.000379239 3 1 0.000089257 -0.000012985 -0.000315043 4 1 0.000194295 0.000204884 -0.000021521 5 6 -0.000179513 -0.003718405 -0.001015167 6 6 -0.000002882 0.000517474 0.000796732 7 1 -0.000002993 0.000073964 -0.000007248 8 1 0.000107652 -0.000483420 0.000151222 9 6 0.000011726 0.000867382 -0.002097150 10 1 -0.000271704 -0.000755375 0.000444079 11 6 0.000236645 -0.001080076 -0.000357018 12 1 0.000368523 0.000054845 0.000104193 13 1 -0.000103694 -0.000216953 0.000175507 14 1 0.000268783 -0.000299445 0.000059203 15 6 -0.000479156 0.000474560 0.000568686 16 1 -0.000118437 -0.000110282 0.000003234 17 1 -0.000079219 0.000059969 0.000133675 18 1 -0.000063635 0.000067192 0.000278491 19 8 -0.004626197 0.003844654 -0.000678981 20 8 0.003213163 -0.002385278 0.000754912 21 8 0.001260200 0.001906495 0.006277765 22 8 0.000468380 -0.001994071 -0.006818172 23 1 0.000418841 0.001513248 0.001993054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006818172 RMS 0.001622488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006998315 RMS 0.001176371 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.01D-03 DEPred=-2.13D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D-01 5.1342D-01 Trust test= 9.40D-01 RLast= 1.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00276 0.00303 0.00380 0.00386 Eigenvalues --- 0.00407 0.00479 0.01140 0.03117 0.03750 Eigenvalues --- 0.03886 0.04545 0.04720 0.05592 0.05594 Eigenvalues --- 0.05604 0.05714 0.05765 0.05830 0.06068 Eigenvalues --- 0.06984 0.07604 0.08966 0.12656 0.15660 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16273 Eigenvalues --- 0.16927 0.17223 0.20327 0.22074 0.23752 Eigenvalues --- 0.25059 0.28748 0.29029 0.29521 0.29642 Eigenvalues --- 0.30534 0.32748 0.33969 0.34005 0.34136 Eigenvalues --- 0.34150 0.34161 0.34163 0.34195 0.34209 Eigenvalues --- 0.34339 0.34384 0.34541 0.35171 0.36391 Eigenvalues --- 0.41586 0.52590 0.59123 RFO step: Lambda=-7.53616893D-04 EMin= 2.69142847D-03 Quartic linear search produced a step of -0.04688. Iteration 1 RMS(Cart)= 0.04322288 RMS(Int)= 0.00050586 Iteration 2 RMS(Cart)= 0.00095761 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05376 -0.00038 0.00045 -0.00324 -0.00279 2.05097 R2 2.05906 -0.00012 0.00050 -0.00277 -0.00227 2.05680 R3 2.05626 -0.00012 0.00049 -0.00273 -0.00224 2.05403 R4 2.86231 0.00175 0.00109 0.00029 0.00138 2.86369 R5 2.87790 0.00264 0.00126 0.00256 0.00382 2.88172 R6 2.86655 0.00130 0.00108 -0.00111 -0.00003 2.86652 R7 2.81261 -0.00069 0.00147 -0.00920 -0.00773 2.80487 R8 2.06313 -0.00006 0.00050 -0.00260 -0.00211 2.06102 R9 2.06072 -0.00020 0.00046 -0.00280 -0.00234 2.05838 R10 2.88058 0.00197 0.00117 0.00081 0.00198 2.88255 R11 2.06396 0.00010 0.00046 -0.00197 -0.00151 2.06245 R12 2.86631 0.00147 0.00106 -0.00043 0.00063 2.86694 R13 2.69997 0.00137 0.00115 -0.00231 -0.00115 2.69882 R14 2.05922 -0.00017 0.00055 -0.00314 -0.00259 2.05663 R15 2.05917 0.00001 0.00050 -0.00240 -0.00190 2.05728 R16 2.05868 0.00020 0.00056 -0.00218 -0.00162 2.05706 R17 2.05952 -0.00013 0.00052 -0.00288 -0.00236 2.05716 R18 2.05934 0.00004 0.00053 -0.00245 -0.00193 2.05741 R19 2.05640 -0.00002 0.00049 -0.00245 -0.00196 2.05444 R20 2.45944 -0.00360 0.00161 -0.01333 -0.01172 2.44772 R21 2.71652 -0.00330 0.00222 -0.01938 -0.01715 2.69937 R22 1.81770 -0.00031 0.00104 -0.00562 -0.00458 1.81313 A1 1.88258 -0.00035 -0.00018 -0.00045 -0.00063 1.88195 A2 1.91072 -0.00047 -0.00021 -0.00217 -0.00238 1.90834 A3 1.94426 0.00067 0.00025 0.00287 0.00312 1.94738 A4 1.90438 -0.00021 -0.00021 -0.00054 -0.00075 1.90363 A5 1.90510 0.00021 0.00021 0.00044 0.00065 1.90575 A6 1.91614 0.00013 0.00012 -0.00021 -0.00008 1.91606 A7 2.00371 0.00074 0.00032 0.00311 0.00339 2.00710 A8 1.95299 -0.00040 -0.00002 -0.00520 -0.00522 1.94777 A9 1.89446 -0.00006 -0.00005 0.00260 0.00253 1.89700 A10 1.93313 -0.00057 0.00004 -0.00574 -0.00570 1.92743 A11 1.78898 0.00018 -0.00017 0.00577 0.00558 1.79457 A12 1.87904 0.00016 -0.00017 0.00063 0.00048 1.87951 A13 1.88018 -0.00111 -0.00022 -0.00738 -0.00756 1.87261 A14 1.89139 -0.00032 0.00004 0.00449 0.00449 1.89588 A15 2.03944 0.00268 0.00055 0.01043 0.01096 2.05040 A16 1.86387 0.00026 -0.00021 -0.00344 -0.00365 1.86022 A17 1.88846 -0.00074 -0.00024 -0.00496 -0.00518 1.88328 A18 1.89320 -0.00093 0.00001 -0.00035 -0.00041 1.89279 A19 1.92182 -0.00045 -0.00004 -0.00720 -0.00730 1.91452 A20 1.95472 -0.00005 0.00034 -0.00165 -0.00135 1.95336 A21 1.95997 0.00105 0.00014 0.00965 0.00979 1.96976 A22 1.91498 -0.00023 -0.00027 -0.00761 -0.00793 1.90705 A23 1.75628 0.00022 -0.00043 0.00695 0.00654 1.76282 A24 1.94619 -0.00056 0.00017 0.00001 0.00017 1.94636 A25 1.91926 0.00035 0.00016 0.00088 0.00104 1.92029 A26 1.93632 0.00001 0.00026 -0.00135 -0.00110 1.93522 A27 1.92275 0.00045 0.00010 0.00277 0.00287 1.92562 A28 1.89076 -0.00033 -0.00016 -0.00232 -0.00248 1.88828 A29 1.89141 -0.00037 -0.00023 -0.00069 -0.00093 1.89048 A30 1.90245 -0.00015 -0.00014 0.00064 0.00050 1.90295 A31 1.91020 0.00004 0.00023 -0.00116 -0.00093 1.90927 A32 1.93663 0.00014 0.00017 0.00003 0.00020 1.93682 A33 1.92142 0.00037 0.00018 0.00155 0.00173 1.92315 A34 1.89653 -0.00014 -0.00020 -0.00031 -0.00050 1.89602 A35 1.89662 -0.00021 -0.00018 -0.00040 -0.00058 1.89604 A36 1.90183 -0.00022 -0.00022 0.00026 0.00004 1.90187 A37 1.96757 0.00466 0.00075 0.01403 0.01478 1.98236 A38 1.88479 0.00700 0.00054 0.02392 0.02446 1.90925 A39 1.74080 0.00458 0.00022 0.02603 0.02625 1.76705 D1 1.01953 0.00057 -0.00039 0.03651 0.03612 1.05565 D2 -3.04107 0.00005 -0.00008 0.02655 0.02646 -3.01461 D3 -0.96994 -0.00003 -0.00034 0.02587 0.02553 -0.94441 D4 -1.05749 0.00046 -0.00047 0.03502 0.03456 -1.02294 D5 1.16508 -0.00006 -0.00016 0.02506 0.02490 1.18998 D6 -3.04697 -0.00015 -0.00041 0.02438 0.02396 -3.02301 D7 3.13898 0.00050 -0.00041 0.03553 0.03513 -3.10908 D8 -0.92162 -0.00001 -0.00010 0.02557 0.02547 -0.89616 D9 1.14951 -0.00010 -0.00036 0.02489 0.02453 1.17404 D10 -3.06642 -0.00038 -0.00095 0.01117 0.01021 -3.05621 D11 1.20621 0.00005 -0.00061 0.01672 0.01612 1.22234 D12 -0.93776 -0.00039 -0.00106 0.00598 0.00489 -0.93287 D13 0.98413 0.00005 -0.00122 0.02081 0.01959 1.00372 D14 -1.02642 0.00048 -0.00088 0.02637 0.02550 -1.00092 D15 3.11278 0.00005 -0.00134 0.01563 0.01427 3.12705 D16 -1.01612 0.00002 -0.00095 0.01949 0.01856 -0.99756 D17 -3.02667 0.00045 -0.00061 0.02505 0.02447 -3.00220 D18 1.11254 0.00001 -0.00107 0.01431 0.01323 1.12577 D19 -1.08047 -0.00016 -0.00015 0.00002 -0.00014 -1.08061 D20 3.10986 -0.00010 -0.00016 0.00113 0.00096 3.11083 D21 1.00307 -0.00016 -0.00011 -0.00024 -0.00037 1.00271 D22 1.17950 0.00004 0.00031 -0.00482 -0.00450 1.17499 D23 -0.91335 0.00010 0.00030 -0.00371 -0.00340 -0.91676 D24 -3.02015 0.00003 0.00035 -0.00509 -0.00473 -3.02488 D25 3.12245 0.00005 0.00003 -0.00052 -0.00048 3.12197 D26 1.02960 0.00011 0.00002 0.00060 0.00062 1.03022 D27 -1.07719 0.00004 0.00007 -0.00078 -0.00071 -1.07790 D28 -1.01534 0.00043 -0.00017 0.00293 0.00276 -1.01258 D29 3.14126 -0.00049 -0.00044 -0.00494 -0.00538 3.13588 D30 1.10189 0.00001 -0.00033 -0.00144 -0.00177 1.10012 D31 -0.66885 0.00007 0.00044 0.04420 0.04466 -0.62418 D32 -2.80471 0.00071 0.00059 0.06020 0.06079 -2.74392 D33 1.27283 0.00066 -0.00003 0.05377 0.05373 1.32656 D34 1.45548 -0.00011 0.00034 0.03779 0.03814 1.49363 D35 -0.68038 0.00053 0.00049 0.05379 0.05427 -0.62611 D36 -2.88602 0.00048 -0.00013 0.04736 0.04721 -2.83881 D37 -2.81189 -0.00068 -0.00003 0.03094 0.03093 -2.78096 D38 1.33543 -0.00004 0.00012 0.04695 0.04706 1.38248 D39 -0.87021 -0.00009 -0.00050 0.04051 0.04000 -0.83021 D40 1.12946 -0.00061 -0.00013 -0.00454 -0.00466 1.12480 D41 -0.96187 -0.00044 -0.00021 -0.00136 -0.00155 -0.96342 D42 -3.07014 -0.00056 -0.00026 -0.00311 -0.00336 -3.07350 D43 -1.01030 0.00016 -0.00012 0.01119 0.01106 -0.99924 D44 -3.10163 0.00033 -0.00019 0.01437 0.01417 -3.08746 D45 1.07329 0.00021 -0.00025 0.01261 0.01236 1.08565 D46 -2.94062 0.00032 0.00046 0.00708 0.00754 -2.93308 D47 1.25123 0.00049 0.00039 0.01026 0.01065 1.26188 D48 -0.85703 0.00036 0.00034 0.00851 0.00884 -0.84820 D49 1.05908 0.00026 0.00045 0.01461 0.01504 1.07412 D50 3.10234 0.00031 0.00021 0.01418 0.01442 3.11676 D51 -1.15115 -0.00006 -0.00026 0.00914 0.00886 -1.14229 D52 1.96004 0.00010 0.00523 -0.01673 -0.01149 1.94855 Item Value Threshold Converged? Maximum Force 0.006998 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.157232 0.001800 NO RMS Displacement 0.043043 0.001200 NO Predicted change in Energy=-3.930109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.506574 1.158677 -1.557122 2 6 0 -1.069633 1.397736 -0.660604 3 1 0 -0.576455 2.235290 -0.170793 4 1 0 -2.078744 1.692153 -0.937117 5 6 0 -1.121840 0.222483 0.294640 6 6 0 0.234678 -0.261247 0.795953 7 1 0 0.058675 -1.154518 1.396452 8 1 0 0.644859 0.490212 1.469394 9 6 0 1.291667 -0.600286 -0.250286 10 1 0 0.814252 -1.047500 -1.123918 11 6 0 2.338976 -1.554930 0.291427 12 1 0 1.881221 -2.512307 0.532962 13 1 0 2.794517 -1.157931 1.196999 14 1 0 3.116071 -1.725063 -0.451619 15 6 0 -2.052229 0.492539 1.461869 16 1 0 -1.682620 1.345072 2.028990 17 1 0 -2.105980 -0.369385 2.124846 18 1 0 -3.051173 0.722810 1.099922 19 8 0 -1.644414 -0.960120 -0.434358 20 8 0 -2.817622 -0.773760 -0.950685 21 8 0 1.890038 0.559449 -0.830453 22 8 0 2.551450 1.311697 0.187932 23 1 0 3.470912 1.193274 -0.059330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085325 0.000000 3 H 1.756670 1.088410 0.000000 4 H 1.772209 1.086943 1.771757 0.000000 5 C 2.164263 1.515400 2.136695 2.143087 0.000000 6 C 2.846507 2.564179 2.797362 3.488729 1.524943 7 H 3.793940 3.466780 3.788199 4.256483 2.122201 8 H 3.306424 2.880967 2.688330 3.828051 2.138446 9 C 2.834686 3.120288 3.396571 4.133605 2.607472 10 H 2.607578 3.121357 3.690424 3.988737 2.715440 11 C 4.344876 4.609037 4.804077 5.618641 3.890559 12 H 4.852436 5.041882 5.392135 5.959861 4.068691 13 H 4.883550 4.991371 4.974762 6.035405 4.249429 14 H 4.760425 5.226440 5.421994 6.236921 4.723317 15 C 3.456457 2.507941 2.807254 2.682333 1.516898 16 H 3.778628 2.759065 2.618231 3.012503 2.140713 17 H 4.295342 3.457667 3.793908 3.691382 2.160670 18 H 3.704706 2.735228 3.166471 2.456577 2.149682 19 O 2.654163 2.437427 3.379445 2.734221 1.484275 20 O 3.072950 2.802679 3.832159 2.574268 2.327876 21 O 2.575048 3.080784 3.054044 4.128635 3.232767 22 O 3.524222 3.720169 3.281082 4.780082 3.832862 23 H 4.250291 4.584745 4.180837 5.640751 4.707557 6 7 8 9 10 6 C 0.000000 7 H 1.090647 0.000000 8 H 1.089248 1.747590 0.000000 9 C 1.525382 2.130537 2.136550 0.000000 10 H 2.154067 2.633365 3.019688 1.091402 0.000000 11 C 2.521156 2.565381 2.905210 1.517120 2.141371 12 H 2.801345 2.431230 3.379440 2.148691 2.455470 13 H 2.741834 2.743105 2.722426 2.159667 3.052917 14 H 3.464335 3.617811 3.834661 2.152698 2.491876 15 C 2.498316 2.678245 2.697099 3.912465 4.156288 16 H 2.788669 3.111297 2.541867 4.222073 4.679701 17 H 2.693758 2.415104 2.955612 4.151936 4.420640 18 H 3.443484 3.644646 3.721728 4.736444 4.798017 19 O 2.352249 2.508021 3.311873 2.963770 2.555027 20 O 3.553864 3.731904 4.409442 4.172158 3.646292 21 O 2.461494 3.354203 2.616211 1.428155 1.955945 22 O 2.865532 3.708998 2.439687 2.331259 3.210081 23 H 3.649705 4.390306 3.289053 2.828857 3.634867 11 12 13 14 15 11 C 0.000000 12 H 1.088323 0.000000 13 H 1.088663 1.763346 0.000000 14 H 1.088550 1.764655 1.772845 0.000000 15 C 4.984450 5.036268 5.126905 5.940583 0.000000 16 H 5.253796 5.460626 5.196344 6.213420 1.088600 17 H 4.952229 4.798331 5.049512 5.978784 1.088734 18 H 5.907238 5.925870 6.141555 6.814269 1.087161 19 O 4.092426 3.971787 4.733346 4.821582 2.423264 20 O 5.361302 5.225215 6.021315 6.030153 2.830151 21 O 2.435315 3.360753 2.806784 2.620242 4.560777 22 O 2.876353 3.897596 2.678873 3.154320 4.846421 23 H 2.992814 4.075445 2.750279 2.965889 5.771495 16 17 18 19 20 16 H 0.000000 17 H 1.768555 0.000000 18 H 1.767290 1.771087 0.000000 19 O 3.373938 2.666747 2.676797 0.000000 20 O 3.828334 3.182584 2.549364 1.295276 0.000000 21 O 4.643006 5.056153 5.307409 3.867600 4.894278 22 O 4.617137 5.316891 5.706829 4.811826 5.871329 23 H 5.562644 6.189851 6.640993 5.562761 6.649014 21 22 23 21 O 0.000000 22 O 1.428443 0.000000 23 H 1.869633 0.959464 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.497177 1.120497 -1.599059 2 6 0 -1.055428 1.391847 -0.708746 3 1 0 -0.549866 2.235536 -0.242666 4 1 0 -2.060784 1.692631 -0.992001 5 6 0 -1.122459 0.244032 0.278404 6 6 0 0.227995 -0.244668 0.791140 7 1 0 0.040537 -1.118619 1.416103 8 1 0 0.649661 0.519154 1.443241 9 6 0 1.278497 -0.626940 -0.246695 10 1 0 0.793516 -1.091203 -1.107166 11 6 0 2.313284 -1.580911 0.319705 12 1 0 1.842640 -2.524836 0.587935 13 1 0 2.775746 -1.165658 1.213507 14 1 0 3.086753 -1.782150 -0.419341 15 6 0 -2.047141 0.558900 1.438920 16 1 0 -1.664805 1.421403 1.982021 17 1 0 -2.111823 -0.283714 2.125330 18 1 0 -3.043360 0.793088 1.072009 19 8 0 -1.662595 -0.950683 -0.417284 20 8 0 -2.833917 -0.762182 -0.937102 21 8 0 1.892020 0.508014 -0.859145 22 8 0 2.565454 1.278565 0.137444 23 1 0 3.482785 1.140600 -0.107593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1609297 0.7830661 0.7238056 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 603.5030068736 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 = 603.4872265642 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.47D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.009417 -0.000389 0.005264 Ang= 1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185320711 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000673493 -0.000290532 -0.001128462 2 6 0.000560291 0.000332744 0.000598861 3 1 0.000286508 0.000536369 0.000179876 4 1 -0.000473292 0.000288320 -0.000612924 5 6 -0.000018097 -0.000874778 -0.000240408 6 6 0.000090034 -0.000001541 0.000078621 7 1 -0.000139162 -0.000456975 0.000629813 8 1 0.000084917 0.000617002 0.000486430 9 6 0.000345073 0.000013317 -0.000385907 10 1 0.000040709 0.000209180 -0.000852260 11 6 0.000210016 -0.000233445 0.000077711 12 1 -0.000202870 -0.000683320 0.000200039 13 1 0.000473844 0.000180338 0.000754857 14 1 0.000573919 -0.000130173 -0.000422197 15 6 -0.000315485 0.000279652 0.000473350 16 1 0.000094157 0.000549644 0.000447205 17 1 -0.000114464 -0.000495423 0.000532835 18 1 -0.000710091 0.000083681 -0.000077004 19 8 0.001946996 -0.000427989 0.000631425 20 8 -0.001450532 0.000351953 -0.000710465 21 8 -0.000985201 0.001243445 -0.000568016 22 8 -0.003020071 -0.000432037 0.000442565 23 1 0.002049309 -0.000659430 -0.000535945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020071 RMS 0.000713768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711208 RMS 0.000699081 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= -2.04D-04 DEPred=-3.93D-04 R= 5.19D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.4853D-01 5.5715D-01 Trust test= 5.19D-01 RLast= 1.86D-01 DXMaxT set to 5.57D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00299 0.00309 0.00380 0.00385 Eigenvalues --- 0.00406 0.00479 0.01150 0.03126 0.03764 Eigenvalues --- 0.03909 0.04665 0.04769 0.05573 0.05585 Eigenvalues --- 0.05597 0.05697 0.05765 0.05823 0.06212 Eigenvalues --- 0.06991 0.07565 0.09084 0.12746 0.14545 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16077 0.16405 Eigenvalues --- 0.16912 0.17943 0.20437 0.21856 0.24738 Eigenvalues --- 0.26546 0.28785 0.29005 0.29522 0.29647 Eigenvalues --- 0.30921 0.32895 0.33968 0.34001 0.34132 Eigenvalues --- 0.34148 0.34162 0.34163 0.34195 0.34215 Eigenvalues --- 0.34334 0.34384 0.34508 0.36229 0.36847 Eigenvalues --- 0.41840 0.53893 0.59619 RFO step: Lambda=-1.65741566D-04 EMin= 2.68560593D-03 Quartic linear search produced a step of -0.31565. Iteration 1 RMS(Cart)= 0.03013557 RMS(Int)= 0.00039905 Iteration 2 RMS(Cart)= 0.00064072 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00135 0.00088 0.00128 0.00216 2.05313 R2 2.05680 0.00062 0.00072 0.00022 0.00093 2.05773 R3 2.05403 0.00067 0.00071 0.00032 0.00103 2.05505 R4 2.86369 0.00132 -0.00044 0.00415 0.00372 2.86741 R5 2.88172 -0.00035 -0.00121 0.00181 0.00060 2.88233 R6 2.86652 0.00177 0.00001 0.00444 0.00445 2.87097 R7 2.80487 -0.00007 0.00244 -0.00362 -0.00118 2.80369 R8 2.06102 0.00074 0.00066 0.00054 0.00121 2.06223 R9 2.05838 0.00076 0.00074 0.00042 0.00116 2.05954 R10 2.88255 0.00063 -0.00062 0.00304 0.00242 2.88497 R11 2.06245 0.00058 0.00048 0.00052 0.00100 2.06345 R12 2.86694 0.00149 -0.00020 0.00415 0.00395 2.87089 R13 2.69882 -0.00043 0.00036 -0.00081 -0.00045 2.69837 R14 2.05663 0.00073 0.00082 0.00028 0.00109 2.05773 R15 2.05728 0.00089 0.00060 0.00093 0.00153 2.05881 R16 2.05706 0.00072 0.00051 0.00077 0.00128 2.05835 R17 2.05716 0.00070 0.00075 0.00032 0.00106 2.05822 R18 2.05741 0.00072 0.00061 0.00060 0.00121 2.05862 R19 2.05444 0.00070 0.00062 0.00051 0.00113 2.05557 R20 2.44772 0.00165 0.00370 -0.00379 -0.00009 2.44762 R21 2.69937 -0.00109 0.00541 -0.01013 -0.00471 2.69465 R22 1.81313 0.00218 0.00145 0.00076 0.00220 1.81533 A1 1.88195 -0.00006 0.00020 -0.00107 -0.00087 1.88108 A2 1.90834 -0.00030 0.00075 -0.00307 -0.00232 1.90602 A3 1.94738 -0.00015 -0.00099 0.00069 -0.00030 1.94708 A4 1.90363 -0.00017 0.00024 -0.00029 -0.00005 1.90357 A5 1.90575 0.00012 -0.00021 0.00118 0.00097 1.90672 A6 1.91606 0.00055 0.00003 0.00249 0.00251 1.91857 A7 2.00710 -0.00124 -0.00107 -0.00510 -0.00616 2.00094 A8 1.94777 0.00047 0.00165 0.00043 0.00208 1.94985 A9 1.89700 0.00019 -0.00080 0.00112 0.00031 1.89731 A10 1.92743 0.00071 0.00180 0.00050 0.00230 1.92972 A11 1.79457 -0.00002 -0.00176 0.00092 -0.00084 1.79373 A12 1.87951 -0.00011 -0.00015 0.00272 0.00256 1.88207 A13 1.87261 0.00103 0.00239 0.00204 0.00442 1.87704 A14 1.89588 0.00042 -0.00142 -0.00094 -0.00236 1.89352 A15 2.05040 -0.00271 -0.00346 -0.00266 -0.00612 2.04427 A16 1.86022 -0.00044 0.00115 -0.00111 0.00004 1.86026 A17 1.88328 0.00097 0.00164 0.00348 0.00512 1.88840 A18 1.89279 0.00089 0.00013 -0.00066 -0.00053 1.89226 A19 1.91452 0.00041 0.00230 -0.00064 0.00168 1.91619 A20 1.95336 0.00051 0.00043 0.00192 0.00236 1.95572 A21 1.96976 -0.00160 -0.00309 -0.00225 -0.00534 1.96442 A22 1.90705 -0.00023 0.00250 -0.00149 0.00102 1.90807 A23 1.76282 -0.00019 -0.00207 -0.00124 -0.00331 1.75951 A24 1.94636 0.00105 -0.00005 0.00326 0.00322 1.94958 A25 1.92029 0.00012 -0.00033 0.00115 0.00083 1.92112 A26 1.93522 0.00021 0.00035 0.00040 0.00074 1.93596 A27 1.92562 0.00005 -0.00091 0.00173 0.00083 1.92645 A28 1.88828 -0.00015 0.00078 -0.00194 -0.00116 1.88713 A29 1.89048 -0.00009 0.00029 -0.00098 -0.00069 1.88979 A30 1.90295 -0.00015 -0.00016 -0.00048 -0.00063 1.90232 A31 1.90927 0.00018 0.00029 0.00043 0.00073 1.91000 A32 1.93682 0.00013 -0.00006 0.00063 0.00057 1.93739 A33 1.92315 0.00016 -0.00055 0.00166 0.00111 1.92426 A34 1.89602 -0.00015 0.00016 -0.00096 -0.00080 1.89522 A35 1.89604 -0.00015 0.00018 -0.00087 -0.00069 1.89535 A36 1.90187 -0.00018 -0.00001 -0.00096 -0.00098 1.90089 A37 1.98236 -0.00021 -0.00467 0.00768 0.00301 1.98537 A38 1.90925 -0.00252 -0.00772 0.00665 -0.00108 1.90817 A39 1.76705 -0.00038 -0.00829 0.01253 0.00424 1.77129 D1 1.05565 -0.00037 -0.01140 0.00536 -0.00604 1.04961 D2 -3.01461 -0.00002 -0.00835 0.00213 -0.00622 -3.02084 D3 -0.94441 0.00025 -0.00806 0.00645 -0.00161 -0.94602 D4 -1.02294 -0.00028 -0.01091 0.00551 -0.00540 -1.02834 D5 1.18998 0.00007 -0.00786 0.00227 -0.00558 1.18440 D6 -3.02301 0.00034 -0.00756 0.00659 -0.00097 -3.02398 D7 -3.10908 -0.00048 -0.01109 0.00364 -0.00745 -3.11653 D8 -0.89616 -0.00012 -0.00804 0.00040 -0.00764 -0.90379 D9 1.17404 0.00015 -0.00774 0.00472 -0.00302 1.17102 D10 -3.05621 0.00026 -0.00322 0.01362 0.01039 -3.04581 D11 1.22234 0.00004 -0.00509 0.01434 0.00925 1.23158 D12 -0.93287 0.00050 -0.00154 0.01802 0.01647 -0.91640 D13 1.00372 0.00001 -0.00619 0.01680 0.01061 1.01433 D14 -1.00092 -0.00021 -0.00805 0.01752 0.00947 -0.99145 D15 3.12705 0.00025 -0.00450 0.02120 0.01669 -3.13944 D16 -0.99756 -0.00014 -0.00586 0.01300 0.00714 -0.99042 D17 -3.00220 -0.00037 -0.00772 0.01372 0.00599 -2.99621 D18 1.12577 0.00009 -0.00418 0.01740 0.01322 1.13899 D19 -1.08061 0.00040 0.00004 0.00707 0.00712 -1.07349 D20 3.11083 0.00040 -0.00030 0.00759 0.00729 3.11811 D21 1.00271 0.00043 0.00012 0.00728 0.00740 1.01010 D22 1.17499 -0.00030 0.00142 0.00097 0.00239 1.17738 D23 -0.91676 -0.00031 0.00107 0.00149 0.00256 -0.91420 D24 -3.02488 -0.00027 0.00149 0.00118 0.00267 -3.02221 D25 3.12197 -0.00004 0.00015 0.00373 0.00388 3.12585 D26 1.03022 -0.00005 -0.00020 0.00424 0.00405 1.03427 D27 -1.07790 -0.00001 0.00022 0.00394 0.00416 -1.07374 D28 -1.01258 -0.00058 -0.00087 0.01229 0.01142 -1.00116 D29 3.13588 0.00078 0.00170 0.01717 0.01887 -3.12844 D30 1.10012 0.00003 0.00056 0.01505 0.01561 1.11573 D31 -0.62418 -0.00010 -0.01410 -0.02647 -0.04057 -0.66475 D32 -2.74392 -0.00043 -0.01919 -0.02542 -0.04461 -2.78853 D33 1.32656 -0.00097 -0.01696 -0.02960 -0.04655 1.28001 D34 1.49363 0.00016 -0.01204 -0.02282 -0.03487 1.45876 D35 -0.62611 -0.00018 -0.01713 -0.02177 -0.03890 -0.66502 D36 -2.83881 -0.00072 -0.01490 -0.02595 -0.04085 -2.87966 D37 -2.78096 0.00060 -0.00976 -0.02265 -0.03242 -2.81338 D38 1.38248 0.00027 -0.01485 -0.02160 -0.03646 1.34603 D39 -0.83021 -0.00027 -0.01263 -0.02578 -0.03840 -0.86862 D40 1.12480 0.00055 0.00147 0.00282 0.00428 1.12909 D41 -0.96342 0.00053 0.00049 0.00423 0.00472 -0.95871 D42 -3.07350 0.00054 0.00106 0.00341 0.00447 -3.06903 D43 -0.99924 -0.00015 -0.00349 0.00338 -0.00011 -0.99934 D44 -3.08746 -0.00017 -0.00447 0.00480 0.00033 -3.08713 D45 1.08565 -0.00016 -0.00390 0.00398 0.00008 1.08573 D46 -2.93308 -0.00035 -0.00238 0.00398 0.00160 -2.93148 D47 1.26188 -0.00036 -0.00336 0.00540 0.00204 1.26391 D48 -0.84820 -0.00035 -0.00279 0.00458 0.00179 -0.84641 D49 1.07412 0.00005 -0.00475 0.00022 -0.00453 1.06959 D50 3.11676 -0.00027 -0.00455 -0.00220 -0.00675 3.11001 D51 -1.14229 -0.00020 -0.00280 -0.00324 -0.00603 -1.14833 D52 1.94855 -0.00059 0.00363 -0.08231 -0.07868 1.86987 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.120455 0.001800 NO RMS Displacement 0.030320 0.001200 NO Predicted change in Energy=-1.280997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.473986 1.148102 -1.546808 2 6 0 -1.042403 1.395215 -0.654477 3 1 0 -0.540181 2.224987 -0.159541 4 1 0 -2.043508 1.707001 -0.942929 5 6 0 -1.122182 0.218024 0.299600 6 6 0 0.226895 -0.286385 0.801586 7 1 0 0.042867 -1.184893 1.392960 8 1 0 0.641249 0.455643 1.483867 9 6 0 1.282268 -0.616304 -0.251046 10 1 0 0.807552 -1.081569 -1.117352 11 6 0 2.358052 -1.542307 0.290439 12 1 0 1.925906 -2.508997 0.544344 13 1 0 2.812063 -1.127320 1.189669 14 1 0 3.133767 -1.700776 -0.457608 15 6 0 -2.053447 0.501774 1.465946 16 1 0 -1.674667 1.350376 2.033989 17 1 0 -2.120425 -0.358845 2.130465 18 1 0 -3.049368 0.744650 1.102119 19 8 0 -1.658063 -0.954366 -0.434940 20 8 0 -2.817741 -0.747212 -0.973313 21 8 0 1.843672 0.552633 -0.848844 22 8 0 2.487708 1.333535 0.155516 23 1 0 3.414001 1.181379 -0.048541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086470 0.000000 3 H 1.757434 1.088903 0.000000 4 H 1.772127 1.087486 1.772568 0.000000 5 C 2.166662 1.517368 2.139494 2.147038 0.000000 6 C 2.839708 2.561057 2.796276 3.488790 1.525263 7 H 3.788435 3.467963 3.791765 4.262909 2.126253 8 H 3.302762 2.879234 2.688335 3.829250 2.137437 9 C 2.806520 3.100493 3.376778 4.115487 2.603976 10 H 2.607336 3.125867 3.696904 3.991878 2.724072 11 C 4.316736 4.591840 4.774383 5.608291 3.900112 12 H 4.848378 5.048851 5.384018 5.978534 4.097241 13 H 4.843962 4.961951 4.929084 6.013146 4.252112 14 H 4.724230 5.202337 5.385012 6.217126 4.729509 15 C 3.462531 2.513293 2.810987 2.693576 1.519254 16 H 3.782150 2.762176 2.619843 3.020806 2.143728 17 H 4.301626 3.463345 3.797037 3.703970 2.163640 18 H 3.716474 2.745318 3.174776 2.473883 2.153003 19 O 2.656813 2.438803 3.381388 2.736694 1.483650 20 O 3.068272 2.800621 3.831902 2.573621 2.329573 21 O 2.492644 3.012831 2.992434 4.056055 3.197995 22 O 3.421100 3.622371 3.172074 4.677390 3.781062 23 H 4.166817 4.502491 4.091087 5.555233 4.650399 6 7 8 9 10 6 C 0.000000 7 H 1.091286 0.000000 8 H 1.089863 1.748623 0.000000 9 C 1.526661 2.135922 2.137732 0.000000 10 H 2.156804 2.626231 3.026057 1.091931 0.000000 11 C 2.525954 2.589089 2.891969 1.519210 2.144343 12 H 2.809416 2.453414 3.364839 2.151558 2.459573 13 H 2.746065 2.777245 2.702732 2.162653 3.056551 14 H 3.469291 3.639286 3.825195 2.155643 2.495988 15 C 2.502504 2.691599 2.695150 3.914736 4.167220 16 H 2.795308 3.128647 2.542961 4.222876 4.691133 17 H 2.698348 2.430248 2.950987 4.161274 4.432122 18 H 3.447790 3.656453 3.721547 4.737755 4.810090 19 O 2.351226 2.507494 3.310103 2.965409 2.561470 20 O 3.554214 3.738167 4.410125 4.165199 3.643528 21 O 2.458015 3.359699 2.626170 1.427918 1.953523 22 O 2.855315 3.721693 2.438160 2.328143 3.205596 23 H 3.610360 4.363682 3.250096 2.795883 3.613429 11 12 13 14 15 11 C 0.000000 12 H 1.088902 0.000000 13 H 1.089474 1.763732 0.000000 14 H 1.089230 1.765235 1.773659 0.000000 15 C 5.002140 5.074382 5.138430 5.954702 0.000000 16 H 5.260267 5.484336 5.194479 6.215998 1.089162 17 H 4.984279 4.848890 5.079872 6.008781 1.089374 18 H 5.926988 5.970820 6.153724 6.829643 1.087758 19 O 4.123231 4.027495 4.759338 4.849668 2.426941 20 O 5.386843 5.282931 6.042985 6.049437 2.845013 21 O 2.439533 3.364716 2.813460 2.625884 4.533032 22 O 2.881923 3.902802 2.688957 3.162335 4.799077 23 H 2.940817 4.023036 2.688045 2.924498 5.713889 16 17 18 19 20 16 H 0.000000 17 H 1.769024 0.000000 18 H 1.767792 1.771478 0.000000 19 O 3.377532 2.673898 2.680473 0.000000 20 O 3.840620 3.204765 2.566462 1.295226 0.000000 21 O 4.617990 5.041938 5.271145 3.834646 4.840853 22 O 4.566653 5.291453 5.648190 4.771849 5.809609 23 H 5.500913 6.144122 6.579506 5.516933 6.588572 21 22 23 21 O 0.000000 22 O 1.425949 0.000000 23 H 1.871295 0.960630 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458586 1.118609 -1.574432 2 6 0 -1.024983 1.387518 -0.687133 3 1 0 -0.515467 2.221909 -0.207659 4 1 0 -2.023183 1.702783 -0.981803 5 6 0 -1.115540 0.229215 0.288848 6 6 0 0.228840 -0.277737 0.800774 7 1 0 0.036624 -1.163296 1.408840 8 1 0 0.649660 0.473234 1.469171 9 6 0 1.281472 -0.636804 -0.245041 10 1 0 0.802818 -1.113988 -1.102654 11 6 0 2.348783 -1.562070 0.314180 12 1 0 1.907931 -2.519913 0.586015 13 1 0 2.806275 -1.134350 1.205646 14 1 0 3.123229 -1.741501 -0.430440 15 6 0 -2.044510 0.543148 1.449276 16 1 0 -1.658280 1.398844 2.001440 17 1 0 -2.119360 -0.304204 2.129811 18 1 0 -3.038126 0.788057 1.080542 19 8 0 -1.661726 -0.951918 -0.423768 20 8 0 -2.819369 -0.744537 -0.966414 21 8 0 1.853473 0.515625 -0.864454 22 8 0 2.504236 1.309455 0.125330 23 1 0 3.429178 1.145205 -0.075451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489991 0.7907820 0.7317571 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 604.4288342796 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 = 604.4129737132 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: "24-mhp-avtz-17ooh-p035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004113 -0.000021 -0.002818 Ang= -0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185426843 A.U. after 15 cycles NFock= 15 Conv=0.70D-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 1 0.000097518 -0.000102245 -0.000158852 2 6 -0.000325677 0.000194763 0.000096750 3 1 0.000177732 0.000173297 0.000073050 4 1 -0.000357642 0.000107096 -0.000059887 5 6 -0.000147187 0.000141294 -0.000448350 6 6 0.000328832 -0.000033732 -0.000001834 7 1 -0.000003427 -0.000341909 0.000112077 8 1 0.000063854 0.000280774 0.000189786 9 6 -0.000556079 -0.000405501 -0.000089629 10 1 -0.000087050 -0.000083076 -0.000229817 11 6 -0.000152293 0.000396146 -0.000031423 12 1 -0.000128586 -0.000248298 0.000114528 13 1 0.000213651 0.000043786 0.000434196 14 1 0.000178225 -0.000027361 -0.000261866 15 6 0.000040476 -0.000087343 -0.000173325 16 1 0.000077456 0.000263590 0.000125435 17 1 -0.000007015 -0.000276746 0.000195826 18 1 -0.000319013 0.000028543 -0.000189388 19 8 0.001923113 -0.000800009 0.000786039 20 8 -0.001495059 0.000683656 -0.000434344 21 8 0.000513966 0.000165147 -0.000217493 22 8 -0.001220083 0.000137252 0.000527026 23 1 0.001184286 -0.000209123 -0.000358504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923113 RMS 0.000452009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001628335 RMS 0.000286360 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= -1.06D-04 DEPred=-1.28D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 9.3701D-01 4.5698D-01 Trust test= 8.29D-01 RLast= 1.52D-01 DXMaxT set to 5.57D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00277 0.00298 0.00335 0.00375 0.00387 Eigenvalues --- 0.00406 0.00518 0.01153 0.03251 0.03819 Eigenvalues --- 0.03947 0.04673 0.04769 0.05563 0.05576 Eigenvalues --- 0.05591 0.05692 0.05757 0.05798 0.06276 Eigenvalues --- 0.07196 0.07662 0.09028 0.12709 0.14932 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16018 0.16096 0.16428 Eigenvalues --- 0.16953 0.18363 0.20485 0.23266 0.25563 Eigenvalues --- 0.26561 0.28264 0.28838 0.29520 0.29654 Eigenvalues --- 0.31328 0.33205 0.33963 0.33986 0.34117 Eigenvalues --- 0.34148 0.34162 0.34163 0.34193 0.34238 Eigenvalues --- 0.34282 0.34382 0.34427 0.35068 0.35944 Eigenvalues --- 0.41534 0.53005 0.60669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.66296106D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82077 0.17923 Iteration 1 RMS(Cart)= 0.01173935 RMS(Int)= 0.00004465 Iteration 2 RMS(Cart)= 0.00006518 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05313 0.00020 -0.00039 0.00120 0.00081 2.05394 R2 2.05773 0.00025 -0.00017 0.00091 0.00074 2.05847 R3 2.05505 0.00038 -0.00018 0.00120 0.00101 2.05606 R4 2.86741 0.00030 -0.00067 0.00172 0.00106 2.86847 R5 2.88233 0.00046 -0.00011 0.00112 0.00102 2.88334 R6 2.87097 0.00008 -0.00080 0.00152 0.00072 2.87169 R7 2.80369 -0.00024 0.00021 -0.00041 -0.00020 2.80349 R8 2.06223 0.00034 -0.00022 0.00118 0.00097 2.06320 R9 2.05954 0.00033 -0.00021 0.00116 0.00095 2.06049 R10 2.88497 0.00010 -0.00043 0.00086 0.00043 2.88540 R11 2.06345 0.00026 -0.00018 0.00091 0.00073 2.06418 R12 2.87089 0.00007 -0.00071 0.00129 0.00058 2.87147 R13 2.69837 0.00029 0.00008 0.00048 0.00056 2.69893 R14 2.05773 0.00030 -0.00020 0.00108 0.00088 2.05861 R15 2.05881 0.00046 -0.00027 0.00151 0.00123 2.06004 R16 2.05835 0.00031 -0.00023 0.00111 0.00088 2.05923 R17 2.05822 0.00030 -0.00019 0.00106 0.00087 2.05909 R18 2.05862 0.00034 -0.00022 0.00116 0.00095 2.05957 R19 2.05557 0.00036 -0.00020 0.00118 0.00098 2.05654 R20 2.44762 0.00163 0.00002 0.00249 0.00251 2.45013 R21 2.69465 0.00006 0.00084 -0.00026 0.00058 2.69524 R22 1.81533 0.00125 -0.00039 0.00258 0.00219 1.81751 A1 1.88108 0.00000 0.00016 -0.00030 -0.00014 1.88094 A2 1.90602 0.00005 0.00042 -0.00040 0.00001 1.90603 A3 1.94708 -0.00008 0.00005 -0.00069 -0.00064 1.94645 A4 1.90357 0.00002 0.00001 0.00025 0.00026 1.90384 A5 1.90672 0.00004 -0.00017 0.00048 0.00030 1.90703 A6 1.91857 -0.00003 -0.00045 0.00066 0.00021 1.91878 A7 2.00094 0.00045 0.00110 0.00115 0.00226 2.00319 A8 1.94985 -0.00029 -0.00037 -0.00010 -0.00048 1.94938 A9 1.89731 0.00008 -0.00006 0.00035 0.00030 1.89761 A10 1.92972 -0.00004 -0.00041 0.00089 0.00047 1.93020 A11 1.79373 -0.00021 0.00015 -0.00163 -0.00147 1.79225 A12 1.88207 0.00000 -0.00046 -0.00093 -0.00139 1.88068 A13 1.87704 -0.00015 -0.00079 0.00001 -0.00078 1.87625 A14 1.89352 -0.00011 0.00042 -0.00004 0.00039 1.89390 A15 2.04427 0.00044 0.00110 -0.00090 0.00020 2.04447 A16 1.86026 0.00009 -0.00001 0.00034 0.00033 1.86059 A17 1.88840 -0.00025 -0.00092 -0.00049 -0.00141 1.88699 A18 1.89226 -0.00003 0.00009 0.00117 0.00127 1.89353 A19 1.91619 0.00006 -0.00030 0.00207 0.00177 1.91796 A20 1.95572 -0.00025 -0.00042 -0.00081 -0.00123 1.95449 A21 1.96442 0.00031 0.00096 -0.00149 -0.00054 1.96388 A22 1.90807 0.00013 -0.00018 0.00143 0.00125 1.90932 A23 1.75951 0.00004 0.00059 0.00014 0.00074 1.76025 A24 1.94958 -0.00025 -0.00058 -0.00103 -0.00161 1.94797 A25 1.92112 -0.00003 -0.00015 -0.00009 -0.00024 1.92088 A26 1.93596 0.00020 -0.00013 0.00124 0.00111 1.93707 A27 1.92645 -0.00011 -0.00015 -0.00036 -0.00051 1.92594 A28 1.88713 -0.00010 0.00021 -0.00072 -0.00051 1.88661 A29 1.88979 0.00004 0.00012 -0.00015 -0.00002 1.88977 A30 1.90232 0.00000 0.00011 0.00004 0.00015 1.90247 A31 1.91000 0.00003 -0.00013 0.00047 0.00034 1.91034 A32 1.93739 -0.00001 -0.00010 0.00013 0.00002 1.93742 A33 1.92426 -0.00011 -0.00020 -0.00035 -0.00055 1.92371 A34 1.89522 0.00002 0.00014 0.00008 0.00022 1.89545 A35 1.89535 0.00004 0.00012 -0.00004 0.00008 1.89543 A36 1.90089 0.00004 0.00017 -0.00028 -0.00010 1.90079 A37 1.98537 -0.00118 -0.00054 -0.00322 -0.00376 1.98161 A38 1.90817 -0.00040 0.00019 -0.00273 -0.00254 1.90564 A39 1.77129 -0.00015 -0.00076 -0.00084 -0.00160 1.76969 D1 1.04961 0.00002 0.00108 0.00207 0.00316 1.05277 D2 -3.02084 0.00009 0.00112 0.00418 0.00530 -3.01554 D3 -0.94602 -0.00003 0.00029 0.00319 0.00348 -0.94254 D4 -1.02834 0.00004 0.00097 0.00256 0.00353 -1.02481 D5 1.18440 0.00011 0.00100 0.00467 0.00567 1.19007 D6 -3.02398 -0.00002 0.00017 0.00368 0.00386 -3.02012 D7 -3.11653 0.00000 0.00134 0.00156 0.00289 -3.11364 D8 -0.90379 0.00008 0.00137 0.00367 0.00503 -0.89876 D9 1.17102 -0.00005 0.00054 0.00268 0.00322 1.17424 D10 -3.04581 -0.00007 -0.00186 -0.00281 -0.00467 -3.05048 D11 1.23158 -0.00004 -0.00166 -0.00318 -0.00484 1.22674 D12 -0.91640 -0.00022 -0.00295 -0.00406 -0.00701 -0.92341 D13 1.01433 -0.00002 -0.00190 -0.00438 -0.00629 1.00805 D14 -0.99145 0.00001 -0.00170 -0.00476 -0.00646 -0.99791 D15 -3.13944 -0.00017 -0.00299 -0.00564 -0.00863 3.13511 D16 -0.99042 0.00011 -0.00128 -0.00284 -0.00412 -0.99455 D17 -2.99621 0.00014 -0.00107 -0.00322 -0.00430 -3.00051 D18 1.13899 -0.00004 -0.00237 -0.00410 -0.00647 1.13252 D19 -1.07349 -0.00010 -0.00128 0.00457 0.00330 -1.07019 D20 3.11811 -0.00014 -0.00131 0.00410 0.00279 3.12090 D21 1.01010 -0.00011 -0.00133 0.00460 0.00327 1.01338 D22 1.17738 0.00024 -0.00043 0.00677 0.00634 1.18372 D23 -0.91420 0.00020 -0.00046 0.00629 0.00583 -0.90837 D24 -3.02221 0.00023 -0.00048 0.00679 0.00631 -3.01590 D25 3.12585 -0.00003 -0.00070 0.00480 0.00410 3.12996 D26 1.03427 -0.00007 -0.00073 0.00432 0.00359 1.03786 D27 -1.07374 -0.00004 -0.00075 0.00482 0.00407 -1.06966 D28 -1.00116 0.00018 -0.00205 -0.00955 -0.01160 -1.01276 D29 -3.12844 -0.00026 -0.00338 -0.01018 -0.01356 3.14119 D30 1.11573 -0.00012 -0.00280 -0.01002 -0.01282 1.10291 D31 -0.66475 0.00008 0.00727 0.00903 0.01630 -0.64846 D32 -2.78853 0.00004 0.00799 0.00631 0.01430 -2.77423 D33 1.28001 0.00033 0.00834 0.00959 0.01793 1.29795 D34 1.45876 -0.00001 0.00625 0.00802 0.01427 1.47303 D35 -0.66502 -0.00006 0.00697 0.00530 0.01227 -0.65274 D36 -2.87966 0.00023 0.00732 0.00858 0.01591 -2.86375 D37 -2.81338 -0.00005 0.00581 0.00877 0.01458 -2.79881 D38 1.34603 -0.00010 0.00653 0.00605 0.01258 1.35861 D39 -0.86862 0.00020 0.00688 0.00933 0.01622 -0.85240 D40 1.12909 0.00000 -0.00077 0.00298 0.00221 1.13130 D41 -0.95871 0.00002 -0.00085 0.00314 0.00230 -0.95641 D42 -3.06903 -0.00003 -0.00080 0.00251 0.00171 -3.06732 D43 -0.99934 0.00000 0.00002 -0.00010 -0.00008 -0.99942 D44 -3.08713 0.00002 -0.00006 0.00007 0.00001 -3.08713 D45 1.08573 -0.00004 -0.00001 -0.00056 -0.00058 1.08515 D46 -2.93148 0.00002 -0.00029 -0.00053 -0.00081 -2.93230 D47 1.26391 0.00003 -0.00036 -0.00036 -0.00073 1.26318 D48 -0.84641 -0.00002 -0.00032 -0.00099 -0.00131 -0.84772 D49 1.06959 -0.00013 0.00081 -0.00173 -0.00091 1.06868 D50 3.11001 0.00009 0.00121 0.00012 0.00133 3.11134 D51 -1.14833 0.00015 0.00108 0.00142 0.00250 -1.14582 D52 1.86987 0.00009 0.01410 -0.01259 0.00151 1.87138 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.033599 0.001800 NO RMS Displacement 0.011743 0.001200 NO Predicted change in Energy=-2.146200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.485863 1.151904 -1.552659 2 6 0 -1.051841 1.397786 -0.657919 3 1 0 -0.551171 2.231004 -0.166345 4 1 0 -2.056222 1.704280 -0.942655 5 6 0 -1.121307 0.220785 0.298087 6 6 0 0.231251 -0.276011 0.799933 7 1 0 0.051021 -1.172463 1.396517 8 1 0 0.644841 0.471334 1.477662 9 6 0 1.284897 -0.610520 -0.253310 10 1 0 0.808641 -1.068828 -1.122962 11 6 0 2.353500 -1.545406 0.287995 12 1 0 1.914087 -2.510501 0.537466 13 1 0 2.808650 -1.137159 1.190517 14 1 0 3.130011 -1.706422 -0.459363 15 6 0 -2.054850 0.498906 1.464463 16 1 0 -1.684875 1.353958 2.029511 17 1 0 -2.112477 -0.360483 2.132264 18 1 0 -3.053898 0.729787 1.099853 19 8 0 -1.649852 -0.956557 -0.433631 20 8 0 -2.819272 -0.758520 -0.957359 21 8 0 1.857540 0.556802 -0.844268 22 8 0 2.505488 1.324811 0.167924 23 1 0 3.431731 1.165855 -0.036621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086899 0.000000 3 H 1.758007 1.089297 0.000000 4 H 1.772921 1.088023 1.773492 0.000000 5 C 2.167033 1.517928 2.140499 2.148084 0.000000 6 C 2.843921 2.563836 2.798393 3.491517 1.525800 7 H 3.793226 3.470330 3.793252 4.264721 2.126509 8 H 3.305226 2.880582 2.688800 3.830644 2.138563 9 C 2.816032 3.107627 3.384223 4.122689 2.604788 10 H 2.606153 3.124395 3.695010 3.991250 2.721613 11 C 4.327294 4.599291 4.785897 5.614321 3.897924 12 H 4.851968 5.049791 5.390243 5.976495 4.090335 13 H 4.859902 4.974541 4.947120 6.024216 4.252647 14 H 4.737074 5.211854 5.398174 6.226032 4.728801 15 C 3.462824 2.513665 2.814382 2.692051 1.519634 16 H 3.782909 2.761328 2.622267 3.015691 2.144650 17 H 4.302540 3.464330 3.799617 3.704259 2.164370 18 H 3.716020 2.746673 3.181282 2.473223 2.153328 19 O 2.655692 2.439437 3.382172 2.739396 1.483544 20 O 3.073906 2.804128 3.835002 2.578342 2.327717 21 O 2.519425 3.034218 3.010717 4.079696 3.208022 22 O 3.455212 3.652661 3.205633 4.710263 3.793343 23 H 4.200728 4.532353 4.124910 5.588240 4.662118 6 7 8 9 10 6 C 0.000000 7 H 1.091797 0.000000 8 H 1.090367 1.749651 0.000000 9 C 1.526888 2.135453 2.139239 0.000000 10 H 2.158579 2.632964 3.026909 1.092319 0.000000 11 C 2.525348 2.582502 2.898631 1.519518 2.145813 12 H 2.809586 2.449353 3.374358 2.152007 2.461189 13 H 2.745382 2.765539 2.711415 2.164211 3.058904 14 H 3.469108 3.634499 3.830242 2.155900 2.497128 15 C 2.503668 2.689383 2.699864 3.916054 4.165589 16 H 2.800036 3.129988 2.551694 4.229657 4.693144 17 H 2.697277 2.425151 2.953511 4.158802 4.430708 18 H 3.448737 3.653366 3.726957 4.738419 4.805739 19 O 2.350184 2.507792 3.310216 2.960575 2.555771 20 O 3.553390 3.735058 4.409303 4.166749 3.644924 21 O 2.458005 3.357824 2.620936 1.428212 1.954618 22 O 2.852056 3.710826 2.430194 2.326539 3.205493 23 H 3.608584 4.353254 3.246871 2.794881 3.613108 11 12 13 14 15 11 C 0.000000 12 H 1.089370 0.000000 13 H 1.090126 1.764309 0.000000 14 H 1.089697 1.765979 1.774666 0.000000 15 C 4.999683 5.066391 5.138617 5.953768 0.000000 16 H 5.267605 5.487511 5.205895 6.224432 1.089622 17 H 4.974969 4.835202 5.070267 6.000980 1.089876 18 H 5.922463 5.957904 6.153306 6.826932 1.088275 19 O 4.110269 4.007422 4.748549 4.838393 2.425934 20 O 5.378444 5.263899 6.035748 6.044873 2.833846 21 O 2.438703 3.364629 2.813266 2.624789 4.543168 22 O 2.876745 3.898196 2.683077 3.157830 4.812464 23 H 2.935795 4.018508 2.682903 2.918856 5.727185 16 17 18 19 20 16 H 0.000000 17 H 1.769946 0.000000 18 H 1.768637 1.772240 0.000000 19 O 3.377392 2.674536 2.677064 0.000000 20 O 3.830250 3.194333 2.549947 1.296555 0.000000 21 O 4.630634 5.046007 5.285050 3.841962 4.859571 22 O 4.585357 5.293812 5.668273 4.778426 5.827487 23 H 5.521227 6.145894 6.598872 5.521298 6.605000 21 22 23 21 O 0.000000 22 O 1.426257 0.000000 23 H 1.871181 0.961786 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.471589 1.118014 -1.586563 2 6 0 -1.035468 1.389463 -0.697909 3 1 0 -0.526624 2.228320 -0.224660 4 1 0 -2.036564 1.699672 -0.990092 5 6 0 -1.117282 0.234802 0.284012 6 6 0 0.229946 -0.264335 0.797729 7 1 0 0.040379 -1.145414 1.413996 8 1 0 0.650759 0.493700 1.458940 9 6 0 1.280646 -0.632840 -0.247077 10 1 0 0.800185 -1.105564 -1.106640 11 6 0 2.339485 -1.566189 0.315644 12 1 0 1.890216 -2.521001 0.586233 13 1 0 2.798320 -1.142566 1.209170 14 1 0 3.114677 -1.751643 -0.427406 15 6 0 -2.048509 0.548244 1.443261 16 1 0 -1.670168 1.411884 1.989392 17 1 0 -2.115138 -0.295437 2.129989 18 1 0 -3.045000 0.781030 1.072911 19 8 0 -1.657368 -0.953140 -0.421681 20 8 0 -2.824481 -0.755011 -0.950497 21 8 0 1.865344 0.515188 -0.863478 22 8 0 2.520555 1.298961 0.131815 23 1 0 3.445238 1.126140 -0.068500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1544143 0.7887009 0.7293083 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 604.1116206353 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 = 604.0957796040 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: "24-mhp-avtz-17ooh-p035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001795 0.000111 0.000525 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185444762 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 1 0.000026287 -0.000057769 -0.000051309 2 6 0.000061282 0.000013464 0.000139322 3 1 0.000011894 -0.000027368 0.000001344 4 1 -0.000006881 -0.000033224 -0.000006857 5 6 -0.000151236 -0.000229230 -0.000021602 6 6 0.000012200 -0.000009493 0.000150836 7 1 -0.000055304 0.000031986 0.000007869 8 1 0.000033766 -0.000021118 -0.000087870 9 6 -0.000230863 -0.000177519 0.000031894 10 1 0.000040316 -0.000030343 0.000078636 11 6 -0.000039412 0.000031573 -0.000064411 12 1 0.000002704 -0.000006209 0.000013375 13 1 -0.000044404 -0.000030418 0.000022794 14 1 0.000005554 -0.000013135 -0.000024917 15 6 0.000063358 0.000098237 0.000036820 16 1 0.000006897 0.000011698 -0.000008507 17 1 0.000021199 -0.000002877 -0.000010332 18 1 0.000056165 -0.000019393 -0.000037915 19 8 0.000491662 -0.000007468 0.000194542 20 8 -0.000494867 0.000082499 -0.000304335 21 8 0.000041829 0.000279020 0.000057412 22 8 0.000040528 0.000031196 -0.000134286 23 1 0.000107327 0.000085891 0.000017495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494867 RMS 0.000121444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581939 RMS 0.000103817 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.79D-05 DEPred=-2.15D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 9.3701D-01 1.7206D-01 Trust test= 8.35D-01 RLast= 5.74D-02 DXMaxT set to 5.57D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00276 0.00292 0.00361 0.00377 0.00389 Eigenvalues --- 0.00424 0.00529 0.01149 0.03280 0.03815 Eigenvalues --- 0.04125 0.04653 0.04771 0.05532 0.05575 Eigenvalues --- 0.05591 0.05695 0.05755 0.05784 0.06290 Eigenvalues --- 0.07414 0.07745 0.09028 0.12773 0.14755 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16045 0.16132 0.16414 Eigenvalues --- 0.17026 0.18356 0.20442 0.23082 0.25405 Eigenvalues --- 0.27053 0.28816 0.29519 0.29568 0.30751 Eigenvalues --- 0.31443 0.32775 0.33815 0.34000 0.34046 Eigenvalues --- 0.34145 0.34157 0.34163 0.34196 0.34226 Eigenvalues --- 0.34327 0.34360 0.34554 0.34946 0.36768 Eigenvalues --- 0.42913 0.50994 0.57999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.39719496D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84644 0.13114 0.02243 Iteration 1 RMS(Cart)= 0.00434717 RMS(Int)= 0.00003318 Iteration 2 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 0.00007 -0.00017 0.00053 0.00036 2.05430 R2 2.05847 -0.00001 -0.00014 0.00026 0.00012 2.05859 R3 2.05606 0.00000 -0.00018 0.00040 0.00022 2.05629 R4 2.86847 -0.00013 -0.00025 0.00012 -0.00013 2.86834 R5 2.88334 -0.00011 -0.00017 0.00001 -0.00016 2.88319 R6 2.87169 -0.00009 -0.00021 0.00012 -0.00009 2.87160 R7 2.80349 0.00000 0.00006 -0.00029 -0.00024 2.80325 R8 2.06320 -0.00001 -0.00018 0.00036 0.00019 2.06338 R9 2.06049 -0.00006 -0.00017 0.00025 0.00008 2.06057 R10 2.88540 -0.00008 -0.00012 -0.00007 -0.00019 2.88521 R11 2.06418 -0.00007 -0.00013 0.00013 -0.00001 2.06418 R12 2.87147 -0.00006 -0.00018 0.00012 -0.00006 2.87142 R13 2.69893 0.00043 -0.00008 0.00101 0.00093 2.69986 R14 2.05861 0.00001 -0.00016 0.00037 0.00021 2.05882 R15 2.06004 -0.00001 -0.00022 0.00049 0.00026 2.06030 R16 2.05923 0.00002 -0.00016 0.00042 0.00025 2.05948 R17 2.05909 0.00001 -0.00016 0.00036 0.00021 2.05929 R18 2.05957 0.00000 -0.00017 0.00037 0.00020 2.05977 R19 2.05654 -0.00004 -0.00018 0.00029 0.00011 2.05666 R20 2.45013 0.00058 -0.00038 0.00163 0.00125 2.45138 R21 2.69524 0.00005 0.00002 -0.00009 -0.00007 2.69517 R22 1.81751 0.00009 -0.00038 0.00101 0.00063 1.81814 A1 1.88094 0.00003 0.00004 0.00007 0.00011 1.88105 A2 1.90603 0.00002 0.00005 -0.00009 -0.00004 1.90599 A3 1.94645 -0.00005 0.00010 -0.00064 -0.00054 1.94591 A4 1.90384 0.00003 -0.00004 0.00044 0.00040 1.90424 A5 1.90703 -0.00001 -0.00007 0.00018 0.00012 1.90714 A6 1.91878 -0.00002 -0.00009 0.00006 -0.00003 1.91876 A7 2.00319 -0.00012 -0.00021 -0.00054 -0.00075 2.00244 A8 1.94938 0.00004 0.00003 -0.00018 -0.00015 1.94922 A9 1.89761 -0.00005 -0.00005 -0.00023 -0.00028 1.89732 A10 1.93020 0.00002 -0.00012 0.00035 0.00022 1.93042 A11 1.79225 0.00007 0.00025 0.00004 0.00029 1.79254 A12 1.88068 0.00005 0.00016 0.00065 0.00081 1.88149 A13 1.87625 0.00006 0.00002 0.00032 0.00034 1.87659 A14 1.89390 0.00013 -0.00001 0.00013 0.00012 1.89403 A15 2.04447 -0.00033 0.00011 -0.00160 -0.00150 2.04298 A16 1.86059 -0.00003 -0.00005 0.00064 0.00059 1.86118 A17 1.88699 0.00017 0.00010 0.00085 0.00095 1.88794 A18 1.89353 0.00002 -0.00018 -0.00013 -0.00031 1.89322 A19 1.91796 -0.00001 -0.00031 0.00035 0.00004 1.91800 A20 1.95449 0.00004 0.00014 -0.00010 0.00003 1.95452 A21 1.96388 -0.00005 0.00020 -0.00031 -0.00010 1.96378 A22 1.90932 -0.00005 -0.00021 -0.00007 -0.00028 1.90904 A23 1.76025 0.00000 -0.00004 0.00009 0.00005 1.76030 A24 1.94797 0.00006 0.00017 0.00007 0.00025 1.94822 A25 1.92088 0.00000 0.00002 -0.00015 -0.00013 1.92075 A26 1.93707 0.00000 -0.00019 0.00047 0.00029 1.93736 A27 1.92594 0.00000 0.00006 -0.00012 -0.00006 1.92588 A28 1.88661 -0.00002 0.00010 -0.00051 -0.00041 1.88620 A29 1.88977 0.00000 0.00002 -0.00006 -0.00004 1.88973 A30 1.90247 0.00002 -0.00001 0.00034 0.00033 1.90280 A31 1.91034 0.00000 -0.00007 0.00017 0.00010 1.91044 A32 1.93742 -0.00001 -0.00002 -0.00005 -0.00006 1.93735 A33 1.92371 -0.00007 0.00006 -0.00061 -0.00055 1.92316 A34 1.89545 0.00001 -0.00002 0.00021 0.00020 1.89564 A35 1.89543 0.00003 0.00000 0.00017 0.00017 1.89560 A36 1.90079 0.00004 0.00004 0.00013 0.00016 1.90095 A37 1.98161 0.00008 0.00051 -0.00120 -0.00069 1.98091 A38 1.90564 0.00051 0.00041 0.00064 0.00105 1.90669 A39 1.76969 0.00017 0.00015 0.00043 0.00058 1.77027 D1 1.05277 0.00002 -0.00035 0.00201 0.00166 1.05443 D2 -3.01554 -0.00002 -0.00067 0.00188 0.00121 -3.01433 D3 -0.94254 0.00004 -0.00050 0.00243 0.00193 -0.94061 D4 -1.02481 0.00002 -0.00042 0.00220 0.00178 -1.02303 D5 1.19007 -0.00002 -0.00075 0.00207 0.00132 1.19139 D6 -3.02012 0.00004 -0.00057 0.00261 0.00204 -3.01807 D7 -3.11364 -0.00001 -0.00028 0.00151 0.00124 -3.11240 D8 -0.89876 -0.00004 -0.00060 0.00138 0.00078 -0.89798 D9 1.17424 0.00001 -0.00043 0.00193 0.00150 1.17574 D10 -3.05048 0.00003 0.00048 0.00100 0.00148 -3.04900 D11 1.22674 -0.00003 0.00054 0.00002 0.00056 1.22730 D12 -0.92341 0.00008 0.00071 0.00127 0.00197 -0.92144 D13 1.00805 0.00006 0.00073 0.00139 0.00212 1.01017 D14 -0.99791 0.00000 0.00078 0.00042 0.00120 -0.99672 D15 3.13511 0.00010 0.00095 0.00166 0.00261 3.13773 D16 -0.99455 -0.00005 0.00047 0.00048 0.00095 -0.99360 D17 -3.00051 -0.00011 0.00053 -0.00050 0.00002 -3.00048 D18 1.13252 0.00000 0.00070 0.00074 0.00144 1.13396 D19 -1.07019 0.00004 -0.00067 0.00333 0.00267 -1.06752 D20 3.12090 0.00003 -0.00059 0.00299 0.00240 3.12330 D21 1.01338 0.00004 -0.00067 0.00327 0.00260 1.01598 D22 1.18372 -0.00007 -0.00103 0.00274 0.00171 1.18544 D23 -0.90837 -0.00008 -0.00095 0.00240 0.00145 -0.90692 D24 -3.01590 -0.00007 -0.00103 0.00268 0.00165 -3.01425 D25 3.12996 0.00005 -0.00072 0.00331 0.00259 3.13255 D26 1.03786 0.00004 -0.00064 0.00297 0.00233 1.04019 D27 -1.06966 0.00005 -0.00072 0.00325 0.00253 -1.06713 D28 -1.01276 -0.00001 0.00152 0.00924 0.01077 -1.00200 D29 3.14119 0.00012 0.00166 0.00996 0.01162 -3.13038 D30 1.10291 0.00004 0.00162 0.00927 0.01089 1.11380 D31 -0.64846 -0.00002 -0.00159 0.00164 0.00004 -0.64841 D32 -2.77423 0.00002 -0.00120 0.00155 0.00035 -2.77387 D33 1.29795 -0.00005 -0.00171 0.00179 0.00008 1.29802 D34 1.47303 -0.00004 -0.00141 0.00162 0.00021 1.47324 D35 -0.65274 0.00001 -0.00101 0.00153 0.00052 -0.65222 D36 -2.86375 -0.00007 -0.00153 0.00177 0.00024 -2.86351 D37 -2.79881 0.00002 -0.00151 0.00275 0.00124 -2.79757 D38 1.35861 0.00007 -0.00111 0.00266 0.00155 1.36016 D39 -0.85240 -0.00001 -0.00163 0.00290 0.00127 -0.85113 D40 1.13130 -0.00001 -0.00044 0.00181 0.00137 1.13267 D41 -0.95641 0.00001 -0.00046 0.00224 0.00178 -0.95463 D42 -3.06732 -0.00002 -0.00036 0.00157 0.00121 -3.06611 D43 -0.99942 0.00001 0.00001 0.00148 0.00150 -0.99793 D44 -3.08713 0.00003 -0.00001 0.00191 0.00190 -3.08522 D45 1.08515 0.00000 0.00009 0.00125 0.00133 1.08648 D46 -2.93230 0.00000 0.00009 0.00137 0.00146 -2.93083 D47 1.26318 0.00003 0.00007 0.00180 0.00187 1.26505 D48 -0.84772 0.00000 0.00016 0.00114 0.00130 -0.84642 D49 1.06868 0.00007 0.00024 0.00233 0.00257 1.07125 D50 3.11134 0.00003 -0.00005 0.00266 0.00260 3.11394 D51 -1.14582 0.00000 -0.00025 0.00266 0.00241 -1.14341 D52 1.87138 0.00010 0.00153 0.01539 0.01692 1.88830 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.023019 0.001800 NO RMS Displacement 0.004347 0.001200 NO Predicted change in Energy=-3.905129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.485258 1.146932 -1.551919 2 6 0 -1.050392 1.395290 -0.657098 3 1 0 -0.547580 2.227934 -0.166597 4 1 0 -2.054405 1.703387 -0.941853 5 6 0 -1.121753 0.219254 0.299847 6 6 0 0.230387 -0.277669 0.802440 7 1 0 0.050105 -1.174475 1.398658 8 1 0 0.644022 0.469804 1.480069 9 6 0 1.283486 -0.610496 -0.251736 10 1 0 0.806916 -1.067727 -1.121779 11 6 0 2.352339 -1.546210 0.287557 12 1 0 1.913148 -2.512209 0.534384 13 1 0 2.806914 -1.140438 1.191651 14 1 0 3.129183 -1.705041 -0.460117 15 6 0 -2.055357 0.499814 1.465529 16 1 0 -1.685934 1.356654 2.028436 17 1 0 -2.112553 -0.358081 2.135458 18 1 0 -3.054431 0.729109 1.099810 19 8 0 -1.650638 -0.957947 -0.431596 20 8 0 -2.814351 -0.754038 -0.967288 21 8 0 1.855710 0.558240 -0.841497 22 8 0 2.507300 1.324221 0.169843 23 1 0 3.433171 1.178036 -0.047101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087089 0.000000 3 H 1.758285 1.089361 0.000000 4 H 1.773145 1.088141 1.773893 0.000000 5 C 2.166737 1.517860 2.140571 2.148095 0.000000 6 C 2.843350 2.563091 2.796839 3.491048 1.525718 7 H 3.792287 3.470002 3.792576 4.264861 2.126762 8 H 3.305559 2.880112 2.687460 3.830005 2.138612 9 C 2.812025 3.103946 3.378866 4.119688 2.603441 10 H 2.599893 3.119611 3.688958 3.987305 2.719762 11 C 4.323036 4.596017 4.781207 5.611659 3.896964 12 H 4.847094 5.046855 5.386605 5.974278 4.089807 13 H 4.857740 4.972585 4.944026 6.022591 4.251883 14 H 4.731804 5.207658 5.391941 6.222463 4.727676 15 C 3.462508 2.513439 2.814893 2.691482 1.519586 16 H 3.782135 2.759982 2.621669 3.013074 2.144761 17 H 4.302314 3.464227 3.799483 3.704440 2.164363 18 H 3.715762 2.747124 3.183483 2.473390 2.152936 19 O 2.654006 2.439031 3.381833 2.739724 1.483418 20 O 3.062704 2.797746 3.830342 2.572373 2.327620 21 O 2.516226 3.029866 3.003193 4.075590 3.206691 22 O 3.457065 3.653225 3.203463 4.710498 3.795772 23 H 4.197562 4.530081 4.118609 5.584807 4.667652 6 7 8 9 10 6 C 0.000000 7 H 1.091896 0.000000 8 H 1.090408 1.750148 0.000000 9 C 1.526788 2.136142 2.138951 0.000000 10 H 2.158518 2.633773 3.026574 1.092316 0.000000 11 C 2.525269 2.583217 2.899094 1.519488 2.145578 12 H 2.810109 2.451006 3.376004 2.151969 2.460316 13 H 2.744877 2.764780 2.711857 2.164495 3.058961 14 H 3.469072 3.635556 3.830183 2.155934 2.497377 15 C 2.503755 2.690852 2.699584 3.915311 4.164607 16 H 2.801136 3.133219 2.552626 4.229222 4.692097 17 H 2.696807 2.426203 2.951886 4.158785 4.431308 18 H 3.448486 3.653913 3.726981 4.736955 4.803548 19 O 2.350294 2.507836 3.310347 2.960095 2.554991 20 O 3.553772 3.738927 4.409953 4.162318 3.638110 21 O 2.458241 3.358691 2.620244 1.428706 1.955069 22 O 2.854919 3.713660 2.432802 2.327784 3.206401 23 H 3.619202 4.366882 3.257790 2.803901 3.618784 11 12 13 14 15 11 C 0.000000 12 H 1.089479 0.000000 13 H 1.090265 1.764249 0.000000 14 H 1.089831 1.766152 1.775098 0.000000 15 C 5.000161 5.068367 5.138785 5.953902 0.000000 16 H 5.269243 5.491237 5.207817 6.225128 1.089731 17 H 4.976107 4.838385 5.069912 6.002259 1.089982 18 H 5.921991 5.958413 6.152967 6.826092 1.088336 19 O 4.109387 4.006173 4.747422 4.837940 2.426509 20 O 5.375579 5.262645 6.033983 6.040466 2.840214 21 O 2.439285 3.365116 2.814958 2.624809 4.541170 22 O 2.877020 3.899244 2.684847 3.155950 4.814175 23 H 2.949866 4.033175 2.702226 2.928331 5.733408 16 17 18 19 20 16 H 0.000000 17 H 1.770247 0.000000 18 H 1.768882 1.772480 0.000000 19 O 3.377926 2.676373 2.676190 0.000000 20 O 3.834412 3.205673 2.555437 1.297217 0.000000 21 O 4.627875 5.044702 5.282741 3.842047 4.852563 22 O 4.586788 5.294981 5.670259 4.781053 5.825135 23 H 5.526753 6.154533 6.603477 5.527692 6.603876 21 22 23 21 O 0.000000 22 O 1.426220 0.000000 23 H 1.871789 0.962119 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.472281 1.110316 -1.587484 2 6 0 -1.034687 1.385771 -0.698897 3 1 0 -0.523384 2.224819 -0.228500 4 1 0 -2.035597 1.697077 -0.990994 5 6 0 -1.117725 0.233814 0.285988 6 6 0 0.229432 -0.264546 0.800401 7 1 0 0.040225 -1.144921 1.417959 8 1 0 0.650742 0.494752 1.459912 9 6 0 1.278892 -0.633195 -0.245454 10 1 0 0.797542 -1.106330 -1.104290 11 6 0 2.338350 -1.566455 0.316168 12 1 0 1.889474 -2.521766 0.586089 13 1 0 2.797194 -1.143722 1.210280 14 1 0 3.113392 -1.751021 -0.427456 15 6 0 -2.048199 0.551682 1.444574 16 1 0 -1.670018 1.418004 1.986772 17 1 0 -2.113918 -0.289271 2.134893 18 1 0 -3.044982 0.782220 1.073428 19 8 0 -1.658631 -0.955192 -0.417015 20 8 0 -2.820338 -0.752446 -0.957481 21 8 0 1.862770 0.515212 -0.863070 22 8 0 2.522280 1.298614 0.129620 23 1 0 3.446581 1.137916 -0.083726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1524638 0.7889576 0.7298991 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 604.1198348120 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 = 604.1039968267 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: "24-mhp-avtz-17ooh-p035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000507 0.000021 0.000090 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185446661 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 1 -0.000051398 0.000025140 0.000042733 2 6 0.000018443 0.000113189 0.000023164 3 1 -0.000016111 -0.000067813 -0.000028421 4 1 0.000113721 -0.000028306 0.000018496 5 6 -0.000005481 -0.000051714 -0.000089591 6 6 0.000006865 0.000051598 0.000052354 7 1 0.000008889 0.000081698 -0.000032319 8 1 -0.000006440 -0.000060849 -0.000038450 9 6 0.000141785 -0.000086909 0.000136343 10 1 0.000051945 0.000045210 0.000053713 11 6 0.000042739 -0.000007484 -0.000006602 12 1 -0.000000257 0.000039897 -0.000030979 13 1 -0.000052452 -0.000008815 -0.000121470 14 1 -0.000041868 0.000006908 0.000068008 15 6 -0.000016397 -0.000055756 0.000007442 16 1 -0.000024004 -0.000056566 -0.000051566 17 1 0.000001606 0.000064002 -0.000032899 18 1 0.000045044 -0.000004288 0.000002390 19 8 -0.000095426 0.000154032 0.000067702 20 8 -0.000019233 -0.000124538 0.000008020 21 8 -0.000025703 0.000008673 -0.000122200 22 8 0.000233395 0.000002144 0.000035611 23 1 -0.000309660 -0.000039454 0.000038522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309660 RMS 0.000075268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300607 RMS 0.000060643 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= -1.90D-06 DEPred=-3.91D-06 R= 4.86D-01 Trust test= 4.86D-01 RLast= 2.84D-02 DXMaxT set to 5.57D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00264 0.00306 0.00342 0.00381 0.00391 Eigenvalues --- 0.00428 0.00665 0.01178 0.03287 0.03780 Eigenvalues --- 0.04139 0.04700 0.04754 0.05521 0.05579 Eigenvalues --- 0.05594 0.05696 0.05747 0.05776 0.06290 Eigenvalues --- 0.07516 0.07896 0.09022 0.12677 0.15093 Eigenvalues --- 0.15839 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16032 0.16065 0.16096 0.16579 Eigenvalues --- 0.16982 0.18441 0.20532 0.23979 0.25398 Eigenvalues --- 0.27988 0.28930 0.29525 0.29546 0.31171 Eigenvalues --- 0.31268 0.33050 0.33863 0.33995 0.34089 Eigenvalues --- 0.34142 0.34162 0.34168 0.34199 0.34260 Eigenvalues --- 0.34336 0.34437 0.34813 0.35223 0.36780 Eigenvalues --- 0.42546 0.51699 0.56373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.03074726D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64307 0.32451 0.03613 -0.00371 Iteration 1 RMS(Cart)= 0.00248223 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 -0.00007 -0.00015 0.00006 -0.00009 2.05421 R2 2.05859 -0.00007 -0.00006 -0.00007 -0.00013 2.05846 R3 2.05629 -0.00012 -0.00011 -0.00009 -0.00020 2.05609 R4 2.86834 0.00000 0.00003 -0.00006 -0.00004 2.86830 R5 2.88319 0.00004 0.00002 0.00005 0.00008 2.88327 R6 2.87160 -0.00007 0.00003 -0.00020 -0.00018 2.87143 R7 2.80325 -0.00002 0.00009 -0.00018 -0.00010 2.80316 R8 2.06338 -0.00009 -0.00009 -0.00006 -0.00015 2.06323 R9 2.06057 -0.00007 -0.00005 -0.00008 -0.00014 2.06043 R10 2.88521 0.00001 0.00006 -0.00007 0.00000 2.88521 R11 2.06418 -0.00008 -0.00002 -0.00016 -0.00017 2.06400 R12 2.87142 -0.00009 0.00002 -0.00022 -0.00021 2.87121 R13 2.69986 -0.00004 -0.00035 0.00047 0.00011 2.69998 R14 2.05882 -0.00004 -0.00010 0.00003 -0.00007 2.05875 R15 2.06030 -0.00013 -0.00013 -0.00009 -0.00022 2.06009 R16 2.05948 -0.00008 -0.00011 0.00000 -0.00011 2.05937 R17 2.05929 -0.00008 -0.00010 -0.00003 -0.00013 2.05916 R18 2.05977 -0.00007 -0.00010 -0.00002 -0.00011 2.05965 R19 2.05666 -0.00004 -0.00007 -0.00002 -0.00009 2.05657 R20 2.45138 -0.00001 -0.00053 0.00068 0.00015 2.45153 R21 2.69517 0.00000 -0.00001 -0.00006 -0.00007 2.69510 R22 1.81814 -0.00030 -0.00029 -0.00001 -0.00030 1.81784 A1 1.88105 0.00000 -0.00004 0.00004 0.00000 1.88105 A2 1.90599 -0.00002 0.00001 -0.00011 -0.00010 1.90588 A3 1.94591 0.00002 0.00021 -0.00020 0.00001 1.94592 A4 1.90424 0.00001 -0.00015 0.00026 0.00011 1.90435 A5 1.90714 -0.00002 -0.00005 -0.00002 -0.00007 1.90707 A6 1.91876 0.00002 0.00001 0.00004 0.00005 1.91881 A7 2.00244 -0.00006 0.00017 -0.00050 -0.00033 2.00211 A8 1.94922 0.00000 0.00008 -0.00021 -0.00013 1.94909 A9 1.89732 0.00009 0.00009 0.00049 0.00058 1.89790 A10 1.93042 0.00003 -0.00009 -0.00001 -0.00010 1.93032 A11 1.79254 0.00001 -0.00006 0.00032 0.00026 1.79280 A12 1.88149 -0.00008 -0.00023 0.00001 -0.00023 1.88126 A13 1.87659 -0.00003 -0.00008 0.00004 -0.00004 1.87655 A14 1.89403 0.00001 -0.00007 0.00019 0.00012 1.89415 A15 2.04298 0.00005 0.00050 -0.00053 -0.00003 2.04295 A16 1.86118 0.00000 -0.00022 0.00019 -0.00003 1.86114 A17 1.88794 0.00000 -0.00027 0.00050 0.00023 1.88817 A18 1.89322 -0.00004 0.00007 -0.00032 -0.00025 1.89297 A19 1.91800 0.00000 -0.00007 0.00004 -0.00003 1.91797 A20 1.95452 0.00007 0.00004 0.00026 0.00030 1.95482 A21 1.96378 -0.00007 0.00003 -0.00016 -0.00013 1.96365 A22 1.90904 -0.00004 0.00006 -0.00031 -0.00025 1.90879 A23 1.76030 0.00001 -0.00005 -0.00006 -0.00012 1.76018 A24 1.94822 0.00001 -0.00002 0.00019 0.00016 1.94838 A25 1.92075 -0.00003 0.00006 -0.00015 -0.00009 1.92066 A26 1.93736 -0.00004 -0.00014 -0.00002 -0.00016 1.93720 A27 1.92588 0.00003 0.00004 0.00009 0.00013 1.92601 A28 1.88620 0.00004 0.00016 -0.00004 0.00011 1.88632 A29 1.88973 0.00000 0.00001 -0.00001 0.00001 1.88974 A30 1.90280 0.00000 -0.00013 0.00013 0.00000 1.90280 A31 1.91044 -0.00002 -0.00004 -0.00003 -0.00008 1.91036 A32 1.93735 0.00002 0.00002 0.00009 0.00011 1.93746 A33 1.92316 -0.00002 0.00022 -0.00038 -0.00016 1.92300 A34 1.89564 0.00000 -0.00008 0.00012 0.00004 1.89568 A35 1.89560 0.00001 -0.00007 0.00007 0.00000 1.89560 A36 1.90095 0.00000 -0.00006 0.00014 0.00009 1.90104 A37 1.98091 0.00028 0.00038 0.00034 0.00072 1.98164 A38 1.90669 -0.00023 -0.00030 0.00013 -0.00017 1.90652 A39 1.77027 -0.00014 -0.00014 -0.00014 -0.00028 1.76999 D1 1.05443 0.00002 -0.00072 0.00235 0.00163 1.05606 D2 -3.01433 0.00002 -0.00062 0.00173 0.00110 -3.01323 D3 -0.94061 -0.00002 -0.00081 0.00192 0.00111 -0.93950 D4 -1.02303 0.00002 -0.00077 0.00244 0.00167 -1.02136 D5 1.19139 0.00002 -0.00068 0.00182 0.00114 1.19253 D6 -3.01807 -0.00002 -0.00086 0.00201 0.00115 -3.01692 D7 -3.11240 0.00002 -0.00056 0.00211 0.00154 -3.11086 D8 -0.89798 0.00002 -0.00047 0.00148 0.00102 -0.89697 D9 1.17574 -0.00002 -0.00065 0.00168 0.00103 1.17676 D10 -3.04900 -0.00004 -0.00034 0.00085 0.00051 -3.04849 D11 1.22730 -0.00003 -0.00001 0.00051 0.00051 1.22781 D12 -0.92144 -0.00002 -0.00042 0.00118 0.00076 -0.92068 D13 1.01017 -0.00002 -0.00051 0.00156 0.00105 1.01122 D14 -0.99672 -0.00001 -0.00018 0.00123 0.00105 -0.99567 D15 3.13773 -0.00001 -0.00059 0.00189 0.00130 3.13903 D16 -0.99360 0.00004 -0.00018 0.00139 0.00121 -0.99239 D17 -3.00048 0.00005 0.00015 0.00106 0.00121 -2.99927 D18 1.13396 0.00006 -0.00026 0.00172 0.00146 1.13542 D19 -1.06752 0.00004 -0.00103 0.00209 0.00106 -1.06646 D20 3.12330 0.00004 -0.00092 0.00192 0.00100 3.12430 D21 1.01598 0.00003 -0.00101 0.00193 0.00092 1.01690 D22 1.18544 -0.00001 -0.00081 0.00124 0.00043 1.18587 D23 -0.90692 -0.00001 -0.00070 0.00106 0.00037 -0.90656 D24 -3.01425 -0.00002 -0.00078 0.00107 0.00029 -3.01396 D25 3.13255 -0.00002 -0.00104 0.00162 0.00057 3.13312 D26 1.04019 -0.00002 -0.00093 0.00144 0.00051 1.04070 D27 -1.06713 -0.00003 -0.00102 0.00145 0.00043 -1.06670 D28 -1.00200 -0.00005 -0.00342 -0.00316 -0.00658 -1.00858 D29 -3.13038 -0.00003 -0.00364 -0.00298 -0.00662 -3.13700 D30 1.11380 -0.00004 -0.00341 -0.00313 -0.00654 1.10726 D31 -0.64841 0.00002 -0.00069 0.00138 0.00069 -0.64772 D32 -2.77387 0.00001 -0.00076 0.00158 0.00082 -2.77305 D33 1.29802 -0.00001 -0.00078 0.00124 0.00046 1.29848 D34 1.47324 0.00002 -0.00067 0.00147 0.00080 1.47404 D35 -0.65222 0.00002 -0.00073 0.00166 0.00093 -0.65129 D36 -2.86351 -0.00001 -0.00075 0.00132 0.00057 -2.86294 D37 -2.79757 0.00000 -0.00103 0.00179 0.00075 -2.79682 D38 1.36016 0.00000 -0.00110 0.00198 0.00088 1.36104 D39 -0.85113 -0.00003 -0.00112 0.00164 0.00052 -0.85061 D40 1.13267 0.00002 -0.00055 0.00066 0.00012 1.13278 D41 -0.95463 0.00001 -0.00069 0.00082 0.00013 -0.95450 D42 -3.06611 0.00002 -0.00047 0.00062 0.00015 -3.06596 D43 -0.99793 -0.00001 -0.00053 0.00065 0.00012 -0.99781 D44 -3.08522 -0.00002 -0.00068 0.00081 0.00014 -3.08509 D45 1.08648 -0.00001 -0.00046 0.00061 0.00015 1.08663 D46 -2.93083 0.00000 -0.00049 0.00081 0.00032 -2.93052 D47 1.26505 -0.00001 -0.00064 0.00097 0.00033 1.26539 D48 -0.84642 0.00000 -0.00041 0.00076 0.00035 -0.84608 D49 1.07125 0.00001 -0.00090 0.00082 -0.00008 1.07117 D50 3.11394 -0.00001 -0.00100 0.00077 -0.00023 3.11371 D51 -1.14341 -0.00004 -0.00096 0.00045 -0.00052 -1.14393 D52 1.88830 -0.00009 -0.00638 -0.00148 -0.00786 1.88043 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012741 0.001800 NO RMS Displacement 0.002483 0.001200 NO Predicted change in Energy=-1.264775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.486179 1.145795 -1.553354 2 6 0 -1.050122 1.394888 -0.658044 3 1 0 -0.545902 2.226952 -0.168158 4 1 0 -2.053960 1.703989 -0.941921 5 6 0 -1.121807 0.219096 0.299148 6 6 0 0.230437 -0.277451 0.801958 7 1 0 0.050317 -1.174370 1.397908 8 1 0 0.643733 0.469911 1.479798 9 6 0 1.283975 -0.609356 -0.252068 10 1 0 0.807777 -1.065743 -1.122641 11 6 0 2.352601 -1.545663 0.286334 12 1 0 1.913274 -2.511907 0.531798 13 1 0 2.806753 -1.140922 1.190965 14 1 0 3.129703 -1.703612 -0.461172 15 6 0 -2.055114 0.500437 1.464756 16 1 0 -1.685789 1.357902 2.026641 17 1 0 -2.111940 -0.356747 2.135529 18 1 0 -3.054244 0.729137 1.098952 19 8 0 -1.651169 -0.958486 -0.431234 20 8 0 -2.818492 -0.758089 -0.960546 21 8 0 1.856191 0.560046 -0.840661 22 8 0 2.507061 1.325192 0.171722 23 1 0 3.432927 1.173345 -0.040608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087042 0.000000 3 H 1.758191 1.089291 0.000000 4 H 1.772955 1.088036 1.773820 0.000000 5 C 2.166693 1.517841 2.140450 2.148038 0.000000 6 C 2.843706 2.562841 2.795686 3.490801 1.525760 7 H 3.792221 3.469724 3.791705 4.264707 2.126710 8 H 3.306589 2.880121 2.686668 3.829520 2.138686 9 C 2.812000 3.103195 3.376408 4.119378 2.603452 10 H 2.598218 3.118068 3.685828 3.986680 2.719484 11 C 4.322855 4.595347 4.779175 5.611295 3.896929 12 H 4.846032 5.045839 5.384633 5.973657 4.089526 13 H 4.858371 4.972389 4.942681 6.022397 4.251891 14 H 4.731446 5.206765 5.389366 6.221995 4.727603 15 C 3.462230 2.513231 2.815134 2.690843 1.519493 16 H 3.781590 2.759162 2.621399 3.011261 2.144572 17 H 4.302161 3.464063 3.799335 3.704145 2.164314 18 H 3.715278 2.747138 3.184461 2.473069 2.152706 19 O 2.654120 2.439481 3.381987 2.740769 1.483368 20 O 3.068530 2.802490 3.834450 2.578116 2.328187 21 O 2.517485 3.029351 3.000148 4.075309 3.206850 22 O 3.459416 3.653344 3.201449 4.710266 3.795837 23 H 4.201018 4.530787 4.117941 5.585685 4.666008 6 7 8 9 10 6 C 0.000000 7 H 1.091816 0.000000 8 H 1.090334 1.750002 0.000000 9 C 1.526786 2.136252 2.138712 0.000000 10 H 2.158428 2.634144 3.026191 1.092224 0.000000 11 C 2.525433 2.583402 2.899504 1.519378 2.145231 12 H 2.810288 2.451481 3.376637 2.151782 2.459814 13 H 2.744870 2.764396 2.712354 2.164200 3.058486 14 H 3.469175 3.635779 3.830354 2.155883 2.497150 15 C 2.503629 2.691150 2.699062 3.915181 4.164576 16 H 2.801098 3.133970 2.552301 4.228726 4.691472 17 H 2.696559 2.426510 2.950776 4.158927 4.432054 18 H 3.448269 3.653904 3.726564 4.736768 4.803361 19 O 2.350535 2.507473 3.310428 2.961260 2.556553 20 O 3.554350 3.737065 4.410245 4.165849 3.642904 21 O 2.458186 3.358656 2.619678 1.428766 1.954962 22 O 2.854589 3.713076 2.431987 2.327662 3.206169 23 H 3.615337 4.361552 3.253622 2.800130 3.616037 11 12 13 14 15 11 C 0.000000 12 H 1.089444 0.000000 13 H 1.090150 1.764201 0.000000 14 H 1.089770 1.766078 1.774957 0.000000 15 C 5.000316 5.068800 5.138753 5.953937 0.000000 16 H 5.269531 5.492106 5.208207 6.225034 1.089661 17 H 4.976462 4.839320 5.069584 6.002643 1.089922 18 H 5.921912 5.958378 6.152795 6.825940 1.088291 19 O 4.109727 4.005721 4.747408 4.838682 2.426192 20 O 5.377284 5.262374 6.034811 6.043543 2.837027 21 O 2.439376 3.365086 2.815025 2.624879 4.540574 22 O 2.877291 3.899432 2.685217 3.156246 4.813066 23 H 2.943977 4.027167 2.695310 2.923303 5.730403 16 17 18 19 20 16 H 0.000000 17 H 1.770164 0.000000 18 H 1.768791 1.772448 0.000000 19 O 3.377573 2.676317 2.675474 0.000000 20 O 3.831934 3.200933 2.551265 1.297294 0.000000 21 O 4.626405 5.044233 5.282336 3.843845 4.858448 22 O 4.584953 5.293452 5.669494 4.782219 5.829546 23 H 5.523480 6.149984 6.601462 5.526782 6.607341 21 22 23 21 O 0.000000 22 O 1.426184 0.000000 23 H 1.871447 0.961960 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.471667 1.108361 -1.590400 2 6 0 -1.032878 1.385640 -0.701683 3 1 0 -0.519642 2.224032 -0.232382 4 1 0 -2.033290 1.698525 -0.993401 5 6 0 -1.117364 0.234730 0.284273 6 6 0 0.229392 -0.263908 0.799591 7 1 0 0.039516 -1.143801 1.417488 8 1 0 0.650785 0.495450 1.458858 9 6 0 1.279270 -0.633218 -0.245608 10 1 0 0.798145 -1.105791 -1.104762 11 6 0 2.337639 -1.567491 0.316086 12 1 0 1.887821 -2.522533 0.585247 13 1 0 2.796156 -1.145464 1.210559 14 1 0 3.112986 -1.752321 -0.427066 15 6 0 -2.047570 0.554947 1.442304 16 1 0 -1.668945 1.421978 1.982916 17 1 0 -2.113727 -0.284716 2.134054 18 1 0 -3.044148 0.785383 1.070674 19 8 0 -1.659497 -0.954728 -0.416913 20 8 0 -2.824563 -0.754799 -0.951348 21 8 0 1.864183 0.514976 -0.862779 22 8 0 2.523326 1.297802 0.130556 23 1 0 3.447487 1.130689 -0.077693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1541014 0.7887230 0.7293340 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 604.0998698964 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 = 604.0840276600 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: "24-mhp-avtz-17ooh-p035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000511 -0.000051 0.000243 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.185447872 A.U. after 14 cycles NFock= 14 Conv=0.22D-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 1 -0.000027590 0.000021453 0.000012396 2 6 0.000002840 -0.000003208 -0.000026606 3 1 -0.000013942 -0.000028470 -0.000017622 4 1 0.000020376 -0.000006192 -0.000006308 5 6 -0.000065031 -0.000030244 0.000037941 6 6 0.000003683 0.000001449 -0.000020770 7 1 0.000008013 0.000035584 -0.000013625 8 1 -0.000012698 -0.000015657 -0.000015993 9 6 0.000030470 -0.000070686 0.000041517 10 1 0.000012035 0.000010784 0.000002192 11 6 0.000024149 0.000007396 -0.000005588 12 1 0.000001207 0.000025890 -0.000013224 13 1 -0.000010782 -0.000007503 -0.000034593 14 1 -0.000018166 0.000000587 0.000030034 15 6 -0.000018200 0.000004202 0.000025061 16 1 -0.000009945 -0.000023971 -0.000019795 17 1 -0.000000881 0.000029727 -0.000014268 18 1 0.000026873 -0.000004953 0.000015579 19 8 -0.000047548 0.000061646 -0.000019332 20 8 0.000117531 0.000005178 0.000030363 21 8 -0.000032226 -0.000016918 -0.000021636 22 8 0.000123359 -0.000011154 -0.000000453 23 1 -0.000113524 0.000015060 0.000034731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123359 RMS 0.000034457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119245 RMS 0.000024705 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.21D-06 DEPred=-1.26D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 9.3701D-01 4.5374D-02 Trust test= 9.57D-01 RLast= 1.51D-02 DXMaxT set to 5.57D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00241 0.00302 0.00349 0.00387 0.00395 Eigenvalues --- 0.00499 0.00686 0.01174 0.03287 0.03810 Eigenvalues --- 0.04255 0.04685 0.04776 0.05516 0.05577 Eigenvalues --- 0.05595 0.05697 0.05746 0.05781 0.06300 Eigenvalues --- 0.07532 0.08163 0.09032 0.12644 0.15160 Eigenvalues --- 0.15839 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16051 0.16175 0.16926 Eigenvalues --- 0.17294 0.18320 0.20264 0.24105 0.25816 Eigenvalues --- 0.27914 0.28832 0.29511 0.29617 0.31040 Eigenvalues --- 0.31500 0.33096 0.33980 0.34052 0.34109 Eigenvalues --- 0.34148 0.34162 0.34166 0.34192 0.34286 Eigenvalues --- 0.34314 0.34598 0.34802 0.35247 0.35761 Eigenvalues --- 0.43723 0.52732 0.57628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.31488502D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.72552 0.15163 0.09654 0.02639 -0.00007 Iteration 1 RMS(Cart)= 0.00115109 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05421 -0.00003 -0.00004 -0.00003 -0.00007 2.05414 R2 2.05846 -0.00004 0.00000 -0.00011 -0.00011 2.05836 R3 2.05609 -0.00002 0.00000 -0.00008 -0.00008 2.05601 R4 2.86830 0.00001 0.00000 0.00003 0.00003 2.86833 R5 2.88327 0.00001 -0.00003 0.00010 0.00007 2.88334 R6 2.87143 0.00001 0.00004 -0.00005 -0.00001 2.87141 R7 2.80316 -0.00008 0.00006 -0.00031 -0.00025 2.80291 R8 2.06323 -0.00004 -0.00001 -0.00010 -0.00011 2.06312 R9 2.06043 -0.00003 0.00000 -0.00009 -0.00008 2.06035 R10 2.88521 0.00001 0.00001 0.00001 0.00002 2.88523 R11 2.06400 -0.00001 0.00003 -0.00009 -0.00006 2.06394 R12 2.87121 -0.00003 0.00005 -0.00017 -0.00012 2.87109 R13 2.69998 -0.00002 -0.00016 0.00018 0.00001 2.69999 R14 2.05875 -0.00003 -0.00003 -0.00004 -0.00007 2.05869 R15 2.06009 -0.00004 -0.00001 -0.00012 -0.00012 2.05996 R16 2.05937 -0.00003 -0.00002 -0.00006 -0.00009 2.05928 R17 2.05916 -0.00003 -0.00001 -0.00008 -0.00009 2.05907 R18 2.05965 -0.00003 -0.00002 -0.00007 -0.00009 2.05957 R19 2.05657 -0.00003 -0.00002 -0.00007 -0.00008 2.05649 R20 2.45153 -0.00012 -0.00026 0.00019 -0.00007 2.45146 R21 2.69510 0.00003 0.00001 0.00000 0.00001 2.69511 R22 1.81784 -0.00012 -0.00005 -0.00016 -0.00022 1.81763 A1 1.88105 -0.00001 -0.00001 0.00000 -0.00001 1.88104 A2 1.90588 -0.00002 0.00003 -0.00018 -0.00015 1.90573 A3 1.94592 0.00003 0.00008 0.00004 0.00012 1.94604 A4 1.90435 0.00000 -0.00009 0.00013 0.00004 1.90439 A5 1.90707 0.00000 0.00000 -0.00002 -0.00002 1.90705 A6 1.91881 0.00000 -0.00002 0.00003 0.00001 1.91883 A7 2.00211 0.00003 0.00012 -0.00010 0.00003 2.00214 A8 1.94909 -0.00001 0.00007 -0.00008 -0.00001 1.94908 A9 1.89790 -0.00003 -0.00013 0.00002 -0.00011 1.89779 A10 1.93032 -0.00001 -0.00001 0.00003 0.00002 1.93034 A11 1.79280 -0.00001 -0.00007 0.00000 -0.00007 1.79274 A12 1.88126 0.00003 0.00000 0.00015 0.00015 1.88141 A13 1.87655 -0.00001 -0.00001 -0.00006 -0.00007 1.87648 A14 1.89415 -0.00002 -0.00006 0.00007 0.00001 1.89416 A15 2.04295 0.00005 0.00019 -0.00003 0.00015 2.04310 A16 1.86114 0.00000 -0.00007 0.00001 -0.00006 1.86109 A17 1.88817 -0.00001 -0.00014 0.00016 0.00001 1.88819 A18 1.89297 -0.00001 0.00007 -0.00014 -0.00007 1.89290 A19 1.91797 0.00000 -0.00004 0.00013 0.00009 1.91806 A20 1.95482 0.00004 -0.00005 0.00025 0.00020 1.95502 A21 1.96365 -0.00003 0.00006 -0.00026 -0.00020 1.96345 A22 1.90879 -0.00001 0.00007 -0.00012 -0.00005 1.90873 A23 1.76018 0.00001 0.00001 -0.00003 -0.00003 1.76015 A24 1.94838 0.00000 -0.00003 0.00001 -0.00002 1.94836 A25 1.92066 -0.00002 0.00005 -0.00015 -0.00011 1.92056 A26 1.93720 0.00000 -0.00002 0.00000 -0.00003 1.93718 A27 1.92601 0.00001 -0.00001 0.00011 0.00009 1.92610 A28 1.88632 0.00001 0.00003 0.00004 0.00007 1.88639 A29 1.88974 0.00000 0.00000 -0.00001 -0.00001 1.88973 A30 1.90280 -0.00001 -0.00005 0.00002 -0.00002 1.90278 A31 1.91036 -0.00001 0.00000 -0.00007 -0.00007 1.91030 A32 1.93746 0.00001 -0.00002 0.00010 0.00008 1.93754 A33 1.92300 0.00001 0.00013 -0.00013 0.00000 1.92300 A34 1.89568 0.00000 -0.00004 0.00003 -0.00001 1.89567 A35 1.89560 0.00000 -0.00002 0.00001 -0.00002 1.89559 A36 1.90104 -0.00001 -0.00004 0.00006 0.00002 1.90106 A37 1.98164 -0.00004 -0.00001 0.00006 0.00004 1.98168 A38 1.90652 -0.00005 -0.00002 -0.00012 -0.00013 1.90639 A39 1.76999 0.00001 0.00005 -0.00003 0.00002 1.77001 D1 1.05606 0.00000 -0.00074 0.00140 0.00066 1.05673 D2 -3.01323 0.00000 -0.00059 0.00130 0.00070 -3.01253 D3 -0.93950 0.00002 -0.00063 0.00144 0.00081 -0.93869 D4 -1.02136 -0.00001 -0.00077 0.00138 0.00061 -1.02075 D5 1.19253 -0.00001 -0.00063 0.00128 0.00065 1.19319 D6 -3.01692 0.00001 -0.00067 0.00143 0.00076 -3.01617 D7 -3.11086 -0.00001 -0.00065 0.00122 0.00057 -3.11029 D8 -0.89697 0.00000 -0.00051 0.00111 0.00061 -0.89636 D9 1.17676 0.00001 -0.00055 0.00126 0.00071 1.17747 D10 -3.04849 0.00000 -0.00020 -0.00028 -0.00048 -3.04897 D11 1.22781 0.00001 -0.00008 -0.00030 -0.00038 1.22743 D12 -0.92068 0.00001 -0.00027 -0.00015 -0.00041 -0.92110 D13 1.01122 0.00000 -0.00038 -0.00012 -0.00050 1.01071 D14 -0.99567 0.00001 -0.00026 -0.00014 -0.00040 -0.99607 D15 3.13903 0.00000 -0.00045 0.00001 -0.00044 3.13859 D16 -0.99239 -0.00002 -0.00034 -0.00031 -0.00065 -0.99303 D17 -2.99927 -0.00001 -0.00022 -0.00032 -0.00055 -2.99982 D18 1.13542 -0.00002 -0.00041 -0.00017 -0.00058 1.13485 D19 -1.06646 -0.00001 -0.00071 0.00111 0.00041 -1.06605 D20 3.12430 -0.00001 -0.00064 0.00106 0.00042 3.12472 D21 1.01690 -0.00001 -0.00066 0.00101 0.00035 1.01725 D22 1.18587 0.00001 -0.00050 0.00095 0.00045 1.18632 D23 -0.90656 0.00001 -0.00043 0.00089 0.00046 -0.90609 D24 -3.01396 0.00001 -0.00045 0.00084 0.00039 -3.01357 D25 3.13312 0.00000 -0.00058 0.00104 0.00046 3.13358 D26 1.04070 0.00001 -0.00052 0.00099 0.00047 1.04117 D27 -1.06670 0.00000 -0.00054 0.00093 0.00040 -1.06631 D28 -1.00858 0.00002 0.00079 0.00261 0.00340 -1.00518 D29 -3.13700 0.00001 0.00075 0.00271 0.00346 -3.13355 D30 1.10726 0.00002 0.00080 0.00261 0.00340 1.11067 D31 -0.64772 0.00001 -0.00063 0.00169 0.00106 -0.64666 D32 -2.77305 0.00000 -0.00065 0.00158 0.00093 -2.77212 D33 1.29848 0.00000 -0.00061 0.00158 0.00096 1.29945 D34 1.47404 0.00001 -0.00062 0.00171 0.00108 1.47512 D35 -0.65129 0.00000 -0.00065 0.00160 0.00096 -0.65033 D36 -2.86294 0.00000 -0.00061 0.00159 0.00099 -2.86196 D37 -2.79682 0.00000 -0.00074 0.00173 0.00099 -2.79583 D38 1.36104 -0.00001 -0.00077 0.00163 0.00086 1.36190 D39 -0.85061 0.00000 -0.00073 0.00162 0.00089 -0.84972 D40 1.13278 0.00001 -0.00026 0.00040 0.00014 1.13292 D41 -0.95450 0.00001 -0.00031 0.00045 0.00014 -0.95436 D42 -3.06596 0.00001 -0.00023 0.00035 0.00012 -3.06584 D43 -0.99781 0.00000 -0.00021 0.00015 -0.00006 -0.99787 D44 -3.08509 -0.00001 -0.00027 0.00020 -0.00007 -3.08516 D45 1.08663 -0.00001 -0.00019 0.00010 -0.00009 1.08655 D46 -2.93052 -0.00001 -0.00025 0.00026 0.00001 -2.93050 D47 1.26539 -0.00001 -0.00030 0.00031 0.00001 1.26539 D48 -0.84608 -0.00001 -0.00022 0.00021 -0.00001 -0.84609 D49 1.07117 0.00001 -0.00027 0.00016 -0.00011 1.07105 D50 3.11371 0.00000 -0.00029 0.00018 -0.00011 3.11359 D51 -1.14393 -0.00001 -0.00022 0.00002 -0.00020 -1.14413 D52 1.88043 -0.00001 0.00003 -0.00340 -0.00337 1.87707 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005279 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-2.355311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.487864 1.145509 -1.553880 2 6 0 -1.051038 1.394697 -0.658160 3 1 0 -0.546501 2.226860 -0.168894 4 1 0 -2.055066 1.703644 -0.941371 5 6 0 -1.121921 0.219142 0.299403 6 6 0 0.230707 -0.276708 0.801979 7 1 0 0.051014 -1.173191 1.398606 8 1 0 0.644057 0.471161 1.479154 9 6 0 1.284049 -0.609073 -0.252113 10 1 0 0.807698 -1.065216 -1.122688 11 6 0 2.352464 -1.545699 0.285978 12 1 0 1.912828 -2.511793 0.531326 13 1 0 2.806813 -1.141204 1.190544 14 1 0 3.129419 -1.703815 -0.461577 15 6 0 -2.055039 0.500410 1.465172 16 1 0 -1.686142 1.358436 2.026385 17 1 0 -2.111016 -0.356365 2.136465 18 1 0 -3.054415 0.728191 1.099596 19 8 0 -1.650768 -0.958742 -0.430596 20 8 0 -2.816478 -0.757780 -0.963149 21 8 0 1.856519 0.560251 -0.840632 22 8 0 2.507475 1.325081 0.171942 23 1 0 3.433235 1.170551 -0.038387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087002 0.000000 3 H 1.758108 1.089235 0.000000 4 H 1.772796 1.087994 1.773766 0.000000 5 C 2.166759 1.517854 2.140407 2.148029 0.000000 6 C 2.844138 2.562903 2.795443 3.490820 1.525795 7 H 3.792615 3.469705 3.791362 4.264651 2.126644 8 H 3.306854 2.879996 2.686255 3.829259 2.138692 9 C 2.812975 3.103643 3.376441 4.119882 2.603613 10 H 2.598406 3.117989 3.685287 3.986838 2.719439 11 C 4.323787 4.595775 4.779445 5.611678 3.896946 12 H 4.846366 5.045794 5.384555 5.973519 4.089192 13 H 4.859611 4.973079 4.943343 6.022964 4.252014 14 H 4.732495 5.207268 5.389643 6.222529 4.727657 15 C 3.462205 2.513226 2.815402 2.690580 1.519486 16 H 3.781469 2.758887 2.621487 3.010457 2.144482 17 H 4.302197 3.464059 3.799400 3.704031 2.164328 18 H 3.715141 2.747264 3.185076 2.473005 2.152667 19 O 2.653674 2.439290 3.381709 2.740921 1.483236 20 O 3.064950 2.800528 3.832977 2.576593 2.328076 21 O 2.519400 3.030426 3.000553 4.076517 3.207357 22 O 3.461612 3.654713 3.202521 4.711640 3.796295 23 H 4.203851 4.532445 4.119601 5.587577 4.665696 6 7 8 9 10 6 C 0.000000 7 H 1.091757 0.000000 8 H 1.090290 1.749881 0.000000 9 C 1.526796 2.136229 2.138640 0.000000 10 H 2.158474 2.634607 3.026023 1.092190 0.000000 11 C 2.525559 2.583287 2.900008 1.519315 2.145112 12 H 2.810407 2.451607 3.377302 2.151623 2.459605 13 H 2.744933 2.763827 2.713030 2.164078 3.058313 14 H 3.469257 3.635714 3.830663 2.155859 2.497052 15 C 2.503671 2.690879 2.699291 3.915294 4.164549 16 H 2.801281 3.133840 2.552753 4.229028 4.691481 17 H 2.696454 2.426112 2.950811 4.158802 4.432093 18 H 3.448249 3.653540 3.726771 4.736841 4.803205 19 O 2.350396 2.507595 3.310285 2.960958 2.556244 20 O 3.554215 3.738043 4.410266 4.164374 3.640690 21 O 2.458036 3.358401 2.619047 1.428774 1.954923 22 O 2.854181 3.712178 2.431113 2.327562 3.206061 23 H 3.613442 4.358611 3.251398 2.798525 3.614942 11 12 13 14 15 11 C 0.000000 12 H 1.089409 0.000000 13 H 1.090086 1.764168 0.000000 14 H 1.089724 1.766006 1.774855 0.000000 15 C 5.000314 5.068471 5.138864 5.953954 0.000000 16 H 5.270043 5.492400 5.208980 6.225509 1.089612 17 H 4.976090 4.838767 5.069101 6.002301 1.089877 18 H 5.921730 5.957678 6.152796 6.825813 1.088247 19 O 4.108997 4.004557 4.746727 4.838004 2.426210 20 O 5.375788 5.260832 6.033806 6.041544 2.838939 21 O 2.439311 3.364951 2.814905 2.624872 4.540991 22 O 2.877222 3.899277 2.685091 3.156322 4.813425 23 H 2.941308 4.024409 2.692005 2.921194 5.729828 16 17 18 19 20 16 H 0.000000 17 H 1.770078 0.000000 18 H 1.768704 1.772388 0.000000 19 O 3.377473 2.676657 2.675343 0.000000 20 O 3.833190 3.204125 2.553359 1.297258 0.000000 21 O 4.626806 5.044267 5.282988 3.844025 4.856863 22 O 4.585466 5.293116 5.670224 4.782246 5.828483 23 H 5.523278 6.148185 6.601536 5.525830 6.605494 21 22 23 21 O 0.000000 22 O 1.426188 0.000000 23 H 1.871389 0.961847 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.473956 1.106545 -1.591698 2 6 0 -1.034296 1.384647 -0.702737 3 1 0 -0.520772 2.223599 -0.234884 4 1 0 -2.034982 1.697015 -0.993913 5 6 0 -1.117689 0.234845 0.284625 6 6 0 0.229595 -0.262483 0.799933 7 1 0 0.040351 -1.141399 1.419310 8 1 0 0.651056 0.498004 1.457779 9 6 0 1.279159 -0.633059 -0.245148 10 1 0 0.797812 -1.106211 -1.103816 11 6 0 2.337511 -1.567026 0.316917 12 1 0 1.887543 -2.521731 0.586878 13 1 0 2.796306 -1.144395 1.210885 14 1 0 3.112620 -1.752593 -0.426231 15 6 0 -2.047571 0.555913 1.442672 16 1 0 -1.669391 1.424021 1.981767 17 1 0 -2.112670 -0.282727 2.135692 18 1 0 -3.044489 0.784988 1.071239 19 8 0 -1.659273 -0.955602 -0.415026 20 8 0 -2.822826 -0.755827 -0.952717 21 8 0 1.864093 0.514576 -0.863358 22 8 0 2.523374 1.298055 0.129377 23 1 0 3.447390 1.128239 -0.076792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1534775 0.7887789 0.7294848 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 604.1090274603 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 = 604.0931841661 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: "24-mhp-avtz-17ooh-p035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000396 -0.000005 -0.000081 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.185448040 A.U. after 13 cycles NFock= 13 Conv=0.37D-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 1 -0.000008091 -0.000000330 -0.000006351 2 6 0.000014283 0.000008226 0.000012218 3 1 0.000000010 0.000000762 0.000000583 4 1 0.000007342 0.000004068 -0.000011004 5 6 0.000005945 -0.000004824 -0.000030318 6 6 -0.000008323 -0.000012817 -0.000015335 7 1 -0.000000239 -0.000001347 0.000007069 8 1 -0.000003256 0.000002750 0.000000327 9 6 -0.000019906 -0.000016245 -0.000001198 10 1 -0.000006918 -0.000002526 -0.000009579 11 6 -0.000001465 0.000002357 0.000001250 12 1 0.000001735 0.000004463 0.000001715 13 1 0.000005950 -0.000003218 0.000010958 14 1 -0.000002475 -0.000000628 0.000001280 15 6 -0.000001240 -0.000016297 -0.000001919 16 1 -0.000003663 0.000002945 0.000000210 17 1 -0.000002726 0.000004585 -0.000000975 18 1 -0.000007648 0.000003265 -0.000003046 19 8 -0.000044308 0.000006431 -0.000011139 20 8 0.000061560 -0.000003521 0.000043291 21 8 -0.000016755 0.000003029 0.000010666 22 8 0.000019831 -0.000001104 -0.000007483 23 1 0.000010355 0.000019977 0.000008780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061560 RMS 0.000013671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073577 RMS 0.000012228 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.68D-07 DEPred=-2.36D-07 R= 7.14D-01 Trust test= 7.14D-01 RLast= 7.97D-03 DXMaxT set to 5.57D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00233 0.00308 0.00352 0.00387 0.00396 Eigenvalues --- 0.00664 0.00706 0.01204 0.03296 0.03805 Eigenvalues --- 0.04276 0.04655 0.04782 0.05491 0.05572 Eigenvalues --- 0.05592 0.05696 0.05741 0.05781 0.06280 Eigenvalues --- 0.07607 0.08366 0.09032 0.12590 0.15011 Eigenvalues --- 0.15875 0.15965 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16036 0.16089 0.16220 0.16886 Eigenvalues --- 0.17531 0.18070 0.19965 0.24450 0.25748 Eigenvalues --- 0.28428 0.28972 0.29510 0.29630 0.30943 Eigenvalues --- 0.32297 0.32780 0.33588 0.34005 0.34070 Eigenvalues --- 0.34148 0.34160 0.34168 0.34198 0.34257 Eigenvalues --- 0.34348 0.34553 0.34741 0.35183 0.36469 Eigenvalues --- 0.43749 0.51052 0.59066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.45527650D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70123 0.27302 0.01836 0.00074 0.00665 Iteration 1 RMS(Cart)= 0.00047581 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05414 0.00000 0.00002 -0.00003 -0.00001 2.05412 R2 2.05836 0.00000 0.00003 -0.00005 -0.00002 2.05834 R3 2.05601 0.00000 0.00002 -0.00004 -0.00002 2.05599 R4 2.86833 0.00001 -0.00001 0.00005 0.00004 2.86837 R5 2.88334 -0.00002 -0.00003 -0.00001 -0.00004 2.88330 R6 2.87141 0.00001 0.00000 0.00001 0.00002 2.87143 R7 2.80291 -0.00003 0.00008 -0.00020 -0.00012 2.80279 R8 2.06312 0.00001 0.00003 -0.00004 -0.00001 2.06311 R9 2.06035 0.00000 0.00002 -0.00004 -0.00001 2.06033 R10 2.88523 -0.00001 -0.00001 -0.00002 -0.00003 2.88520 R11 2.06394 0.00001 0.00002 -0.00001 0.00001 2.06395 R12 2.87109 0.00000 0.00004 -0.00005 -0.00001 2.87108 R13 2.69999 0.00002 -0.00002 0.00004 0.00002 2.70001 R14 2.05869 0.00000 0.00001 -0.00004 -0.00002 2.05866 R15 2.05996 0.00001 0.00003 -0.00004 -0.00001 2.05996 R16 2.05928 0.00000 0.00002 -0.00004 -0.00002 2.05926 R17 2.05907 0.00000 0.00002 -0.00004 -0.00002 2.05905 R18 2.05957 0.00000 0.00002 -0.00005 -0.00002 2.05954 R19 2.05649 0.00001 0.00002 -0.00002 0.00000 2.05649 R20 2.45146 -0.00007 -0.00001 -0.00010 -0.00011 2.45135 R21 2.69511 0.00002 0.00000 0.00004 0.00003 2.69514 R22 1.81763 0.00000 0.00005 -0.00009 -0.00004 1.81758 A1 1.88104 0.00000 0.00000 0.00001 0.00001 1.88106 A2 1.90573 -0.00001 0.00005 -0.00016 -0.00011 1.90563 A3 1.94604 0.00000 -0.00003 0.00006 0.00003 1.94607 A4 1.90439 0.00000 -0.00002 0.00002 0.00000 1.90439 A5 1.90705 0.00000 0.00000 -0.00001 -0.00001 1.90705 A6 1.91883 0.00001 -0.00001 0.00007 0.00007 1.91889 A7 2.00214 -0.00001 -0.00001 -0.00004 -0.00004 2.00209 A8 1.94908 0.00000 0.00001 0.00002 0.00003 1.94911 A9 1.89779 0.00002 0.00002 0.00006 0.00008 1.89787 A10 1.93034 0.00001 -0.00001 0.00005 0.00004 1.93039 A11 1.79274 0.00000 0.00002 -0.00009 -0.00007 1.79266 A12 1.88141 -0.00001 -0.00003 -0.00002 -0.00005 1.88135 A13 1.87648 0.00001 0.00003 0.00004 0.00007 1.87655 A14 1.89416 0.00000 -0.00001 -0.00005 -0.00006 1.89410 A15 2.04310 -0.00002 -0.00004 -0.00001 -0.00005 2.04305 A16 1.86109 0.00000 0.00001 -0.00002 -0.00001 1.86107 A17 1.88819 0.00001 -0.00001 0.00010 0.00009 1.88828 A18 1.89290 0.00001 0.00002 -0.00005 -0.00003 1.89287 A19 1.91806 0.00000 -0.00004 0.00006 0.00002 1.91808 A20 1.95502 0.00000 -0.00006 0.00012 0.00007 1.95509 A21 1.96345 -0.00001 0.00007 -0.00019 -0.00012 1.96333 A22 1.90873 0.00000 0.00002 0.00003 0.00004 1.90878 A23 1.76015 0.00000 0.00001 -0.00003 -0.00003 1.76013 A24 1.94836 0.00000 0.00001 0.00000 0.00001 1.94837 A25 1.92056 0.00000 0.00004 -0.00008 -0.00004 1.92052 A26 1.93718 0.00001 0.00000 0.00005 0.00005 1.93723 A27 1.92610 0.00000 -0.00003 0.00003 0.00000 1.92610 A28 1.88639 0.00000 -0.00002 0.00002 0.00000 1.88639 A29 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88971 A30 1.90278 0.00000 0.00000 -0.00001 0.00000 1.90278 A31 1.91030 0.00000 0.00002 -0.00002 0.00000 1.91029 A32 1.93754 0.00000 -0.00003 0.00006 0.00004 1.93758 A33 1.92300 0.00000 0.00001 -0.00001 0.00000 1.92300 A34 1.89567 0.00000 0.00000 -0.00001 -0.00001 1.89566 A35 1.89559 0.00000 0.00000 -0.00003 -0.00003 1.89556 A36 1.90106 0.00000 -0.00001 0.00000 -0.00001 1.90105 A37 1.98168 -0.00003 0.00000 -0.00009 -0.00009 1.98158 A38 1.90639 0.00005 0.00005 0.00002 0.00007 1.90645 A39 1.77001 0.00004 0.00001 0.00014 0.00015 1.77016 D1 1.05673 0.00000 -0.00027 0.00054 0.00027 1.05700 D2 -3.01253 0.00001 -0.00028 0.00060 0.00032 -3.01221 D3 -0.93869 0.00000 -0.00031 0.00064 0.00033 -0.93836 D4 -1.02075 0.00000 -0.00026 0.00050 0.00024 -1.02051 D5 1.19319 0.00001 -0.00027 0.00056 0.00029 1.19347 D6 -3.01617 0.00000 -0.00030 0.00059 0.00030 -3.01587 D7 -3.11029 0.00000 -0.00024 0.00043 0.00020 -3.11009 D8 -0.89636 0.00000 -0.00025 0.00050 0.00025 -0.89611 D9 1.17747 0.00000 -0.00027 0.00053 0.00026 1.17773 D10 -3.04897 0.00000 0.00015 0.00007 0.00022 -3.04875 D11 1.22743 0.00000 0.00013 0.00010 0.00023 1.22765 D12 -0.92110 0.00000 0.00014 0.00022 0.00036 -0.92074 D13 1.01071 -0.00001 0.00015 0.00002 0.00017 1.01088 D14 -0.99607 -0.00001 0.00013 0.00005 0.00018 -0.99589 D15 3.13859 0.00000 0.00014 0.00017 0.00031 3.13890 D16 -0.99303 0.00001 0.00018 0.00006 0.00025 -0.99278 D17 -2.99982 0.00001 0.00016 0.00010 0.00026 -2.99956 D18 1.13485 0.00001 0.00017 0.00022 0.00039 1.13523 D19 -1.06605 0.00001 -0.00019 0.00037 0.00018 -1.06587 D20 3.12472 0.00001 -0.00019 0.00036 0.00017 3.12489 D21 1.01725 0.00001 -0.00017 0.00032 0.00015 1.01740 D22 1.18632 0.00000 -0.00020 0.00039 0.00019 1.18651 D23 -0.90609 0.00000 -0.00020 0.00037 0.00017 -0.90592 D24 -3.01357 0.00000 -0.00018 0.00033 0.00015 -3.01341 D25 3.13358 -0.00001 -0.00020 0.00030 0.00010 3.13368 D26 1.04117 -0.00001 -0.00019 0.00028 0.00008 1.04125 D27 -1.06631 -0.00001 -0.00018 0.00024 0.00007 -1.06624 D28 -1.00518 -0.00001 -0.00085 -0.00026 -0.00110 -1.00629 D29 -3.13355 0.00000 -0.00086 -0.00020 -0.00105 -3.13460 D30 1.11067 -0.00001 -0.00084 -0.00020 -0.00105 1.10962 D31 -0.64666 0.00000 -0.00044 0.00037 -0.00007 -0.64673 D32 -2.77212 0.00000 -0.00040 0.00021 -0.00018 -2.77230 D33 1.29945 -0.00001 -0.00042 0.00026 -0.00016 1.29929 D34 1.47512 0.00000 -0.00044 0.00050 0.00006 1.47518 D35 -0.65033 0.00000 -0.00040 0.00034 -0.00006 -0.65039 D36 -2.86196 0.00000 -0.00042 0.00039 -0.00003 -2.86199 D37 -2.79583 0.00001 -0.00042 0.00049 0.00007 -2.79576 D38 1.36190 0.00000 -0.00037 0.00033 -0.00004 1.36186 D39 -0.84972 0.00000 -0.00040 0.00038 -0.00001 -0.84974 D40 1.13292 0.00000 -0.00007 0.00012 0.00005 1.13298 D41 -0.95436 0.00000 -0.00007 0.00012 0.00005 -0.95431 D42 -3.06584 0.00000 -0.00006 0.00008 0.00002 -3.06583 D43 -0.99787 0.00000 0.00001 -0.00005 -0.00005 -0.99791 D44 -3.08516 0.00000 0.00000 -0.00005 -0.00005 -3.08521 D45 1.08655 0.00000 0.00002 -0.00010 -0.00008 1.08647 D46 -2.93050 0.00000 -0.00002 -0.00003 -0.00005 -2.93055 D47 1.26539 0.00000 -0.00002 -0.00003 -0.00005 1.26534 D48 -0.84609 0.00000 -0.00001 -0.00008 -0.00008 -0.84617 D49 1.07105 0.00001 0.00002 0.00017 0.00020 1.07125 D50 3.11359 0.00000 0.00001 0.00014 0.00015 3.11375 D51 -1.14413 0.00000 0.00004 0.00016 0.00020 -1.14394 D52 1.87707 0.00002 0.00107 0.00081 0.00188 1.87895 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002897 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-6.024267D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.487744 1.145176 -1.554057 2 6 0 -1.050692 1.394581 -0.658265 3 1 0 -0.545796 2.226559 -0.169079 4 1 0 -2.054596 1.703918 -0.941448 5 6 0 -1.121912 0.219068 0.299357 6 6 0 0.230580 -0.277012 0.802013 7 1 0 0.050783 -1.173561 1.398495 8 1 0 0.643880 0.470735 1.479340 9 6 0 1.284010 -0.609145 -0.252042 10 1 0 0.807752 -1.065073 -1.122790 11 6 0 2.352477 -1.545793 0.285888 12 1 0 1.912885 -2.511960 0.530970 13 1 0 2.806772 -1.141512 1.190573 14 1 0 3.129464 -1.703692 -0.461662 15 6 0 -2.055108 0.500524 1.465031 16 1 0 -1.686223 1.358604 2.026151 17 1 0 -2.111198 -0.356133 2.136444 18 1 0 -3.054442 0.728323 1.099357 19 8 0 -1.650859 -0.958765 -0.430523 20 8 0 -2.817006 -0.757991 -0.962047 21 8 0 1.856390 0.560414 -0.840210 22 8 0 2.507430 1.324998 0.172518 23 1 0 3.433184 1.172084 -0.038911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086995 0.000000 3 H 1.758102 1.089224 0.000000 4 H 1.772712 1.087983 1.773749 0.000000 5 C 2.166792 1.517874 2.140412 2.148087 0.000000 6 C 2.844235 2.562868 2.795291 3.490812 1.525776 7 H 3.792639 3.469706 3.791308 4.264721 2.126672 8 H 3.307104 2.880003 2.686175 3.829194 2.138625 9 C 2.812827 3.103348 3.375840 4.119689 2.603544 10 H 2.597980 3.117610 3.684630 3.986632 2.719397 11 C 4.323605 4.595518 4.778873 5.611530 3.896959 12 H 4.846132 5.045605 5.384120 5.973488 4.089273 13 H 4.859605 4.972926 4.942901 6.022864 4.252058 14 H 4.732184 5.206885 5.388879 6.222257 4.727616 15 C 3.462239 2.513280 2.815588 2.690595 1.519496 16 H 3.781507 2.758855 2.621632 3.010247 2.144483 17 H 4.302247 3.464112 3.799503 3.704111 2.164355 18 H 3.715147 2.747390 3.185428 2.473129 2.152677 19 O 2.653626 2.439324 3.381687 2.741155 1.483171 20 O 3.065613 2.801021 3.833371 2.577342 2.327902 21 O 2.519223 3.029862 2.999493 4.075986 3.207088 22 O 3.461858 3.654487 3.201826 4.711325 3.796221 23 H 4.203578 4.531914 4.118391 5.586873 4.666001 6 7 8 9 10 6 C 0.000000 7 H 1.091750 0.000000 8 H 1.090282 1.749860 0.000000 9 C 1.526781 2.136279 2.138596 0.000000 10 H 2.158479 2.634701 3.025994 1.092197 0.000000 11 C 2.525596 2.583455 2.900003 1.519309 2.145144 12 H 2.810446 2.451802 3.377315 2.151580 2.459619 13 H 2.745014 2.764006 2.713085 2.164106 3.058361 14 H 3.469268 3.635862 3.830633 2.155846 2.497053 15 C 2.503702 2.691053 2.699190 3.915280 4.164598 16 H 2.801408 3.134167 2.552781 4.229006 4.691476 17 H 2.696459 2.426298 2.950584 4.158885 4.432321 18 H 3.448258 3.653639 3.726704 4.736800 4.803202 19 O 2.350264 2.507395 3.310116 2.961004 2.556423 20 O 3.554016 3.737523 4.409974 4.164685 3.641292 21 O 2.457934 3.358375 2.618881 1.428786 1.954917 22 O 2.854250 3.712267 2.431125 2.327642 3.206114 23 H 3.614375 4.359911 3.252261 2.799491 3.615600 11 12 13 14 15 11 C 0.000000 12 H 1.089397 0.000000 13 H 1.090083 1.764154 0.000000 14 H 1.089712 1.765979 1.774840 0.000000 15 C 5.000459 5.068777 5.139015 5.954032 0.000000 16 H 5.270212 5.492760 5.209200 6.225569 1.089602 17 H 4.976368 4.839254 5.069311 6.002550 1.089864 18 H 5.921833 5.957923 6.152921 6.825847 1.088246 19 O 4.109080 4.004642 4.746769 4.838117 2.426121 20 O 5.376014 5.260930 6.033883 6.041957 2.838144 21 O 2.439325 3.364938 2.814935 2.624917 4.540654 22 O 2.877204 3.899259 2.685090 3.156275 4.813221 23 H 2.942836 4.025948 2.693836 2.922508 5.730112 16 17 18 19 20 16 H 0.000000 17 H 1.770054 0.000000 18 H 1.768679 1.772373 0.000000 19 O 3.377380 2.676639 2.675228 0.000000 20 O 3.832490 3.203171 2.552429 1.297200 0.000000 21 O 4.626364 5.044034 5.282650 3.844027 4.857331 22 O 4.585172 5.292913 5.670051 4.782321 5.828868 23 H 5.523368 6.148804 6.601657 5.526425 6.606228 21 22 23 21 O 0.000000 22 O 1.426205 0.000000 23 H 1.871497 0.961824 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.473663 1.106369 -1.591988 2 6 0 -1.033782 1.384673 -0.702960 3 1 0 -0.519859 2.223375 -0.235122 4 1 0 -2.034311 1.697514 -0.994128 5 6 0 -1.117613 0.234868 0.284392 6 6 0 0.229486 -0.262803 0.799793 7 1 0 0.040064 -1.141810 1.418973 8 1 0 0.650928 0.497502 1.457850 9 6 0 1.279146 -0.633157 -0.245249 10 1 0 0.797886 -1.106018 -1.104135 11 6 0 2.337473 -1.567251 0.316632 12 1 0 1.887479 -2.522023 0.586263 13 1 0 2.796215 -1.144910 1.210761 14 1 0 3.112625 -1.752609 -0.426506 15 6 0 -2.047581 0.556117 1.442333 16 1 0 -1.669371 1.424222 1.981392 17 1 0 -2.112864 -0.282435 2.135420 18 1 0 -3.044432 0.785293 1.070787 19 8 0 -1.659354 -0.955448 -0.415223 20 8 0 -2.823319 -0.755724 -0.951902 21 8 0 1.864083 0.514720 -0.863032 22 8 0 2.523470 1.297858 0.129926 23 1 0 3.447492 1.129581 -0.077370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1538020 0.7887924 0.7294379 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 604.1156505705 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 = 604.0998079130 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: "24-mhp-avtz-17ooh-p035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000003 0.000035 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -537.185448093 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 1 0.000000964 -0.000004056 -0.000004904 2 6 0.000001464 -0.000004324 0.000008011 3 1 0.000002441 0.000005564 0.000001725 4 1 -0.000008109 0.000002825 -0.000004609 5 6 0.000007365 -0.000010719 -0.000003612 6 6 0.000002715 0.000003683 -0.000002210 7 1 -0.000003331 -0.000005483 0.000005139 8 1 0.000004024 0.000004186 0.000006897 9 6 0.000002274 0.000003516 0.000008032 10 1 -0.000002548 -0.000002262 -0.000005824 11 6 -0.000008432 0.000001124 0.000003585 12 1 -0.000002283 -0.000005517 0.000004084 13 1 0.000003531 0.000003088 0.000007394 14 1 0.000002392 0.000000507 -0.000003227 15 6 0.000004769 0.000004293 -0.000004497 16 1 0.000000817 0.000007436 0.000004074 17 1 0.000000118 -0.000004459 0.000001095 18 1 -0.000004222 0.000001922 -0.000003655 19 8 -0.000016927 0.000000246 -0.000010935 20 8 0.000007504 -0.000005166 -0.000001641 21 8 0.000009218 0.000002213 -0.000012966 22 8 -0.000021628 0.000010408 0.000019685 23 1 0.000017885 -0.000009024 -0.000011640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021628 RMS 0.000007037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021261 RMS 0.000004548 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.36D-08 DEPred=-6.02D-08 R= 8.89D-01 Trust test= 8.89D-01 RLast= 2.98D-03 DXMaxT set to 5.57D-01 ITU= 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00224 0.00310 0.00351 0.00385 0.00392 Eigenvalues --- 0.00676 0.00697 0.01178 0.03337 0.03788 Eigenvalues --- 0.04302 0.04649 0.04782 0.05471 0.05568 Eigenvalues --- 0.05596 0.05693 0.05746 0.05780 0.06391 Eigenvalues --- 0.07606 0.08417 0.09030 0.12562 0.15597 Eigenvalues --- 0.15902 0.15964 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16085 0.16098 0.16846 0.16977 Eigenvalues --- 0.17640 0.18663 0.20495 0.24530 0.25493 Eigenvalues --- 0.28399 0.28956 0.29575 0.29769 0.31289 Eigenvalues --- 0.32199 0.33260 0.33989 0.34018 0.34075 Eigenvalues --- 0.34153 0.34161 0.34183 0.34201 0.34327 Eigenvalues --- 0.34505 0.34637 0.35155 0.36159 0.36299 Eigenvalues --- 0.43865 0.52995 0.57048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.35109255D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81859 0.12273 0.04959 0.01356 -0.00448 Iteration 1 RMS(Cart)= 0.00009070 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 0.00000 0.00001 0.00000 0.00001 2.05413 R2 2.05834 0.00001 0.00001 0.00000 0.00002 2.05835 R3 2.05599 0.00001 0.00001 0.00001 0.00002 2.05601 R4 2.86837 0.00000 -0.00001 0.00000 0.00000 2.86836 R5 2.88330 0.00000 0.00000 0.00000 0.00000 2.88330 R6 2.87143 0.00000 0.00000 0.00000 0.00000 2.87143 R7 2.80279 0.00001 0.00004 0.00000 0.00003 2.80282 R8 2.06311 0.00001 0.00001 0.00001 0.00002 2.06313 R9 2.06033 0.00001 0.00001 0.00001 0.00002 2.06035 R10 2.88520 0.00000 0.00000 -0.00001 -0.00001 2.88519 R11 2.06395 0.00001 0.00000 0.00002 0.00002 2.06397 R12 2.87108 0.00000 0.00001 -0.00001 0.00000 2.87107 R13 2.70001 0.00001 0.00000 0.00002 0.00002 2.70003 R14 2.05866 0.00001 0.00001 0.00000 0.00001 2.05868 R15 2.05996 0.00001 0.00001 0.00001 0.00002 2.05998 R16 2.05926 0.00000 0.00001 0.00000 0.00001 2.05927 R17 2.05905 0.00001 0.00001 0.00001 0.00002 2.05907 R18 2.05954 0.00001 0.00001 0.00000 0.00001 2.05955 R19 2.05649 0.00000 0.00001 0.00001 0.00001 2.05650 R20 2.45135 -0.00001 0.00003 -0.00004 -0.00001 2.45134 R21 2.69514 0.00000 -0.00001 0.00003 0.00002 2.69516 R22 1.81758 0.00002 0.00003 0.00000 0.00003 1.81762 A1 1.88106 0.00000 0.00000 0.00002 0.00002 1.88107 A2 1.90563 0.00000 0.00003 -0.00005 -0.00002 1.90561 A3 1.94607 0.00000 -0.00001 0.00000 -0.00002 1.94606 A4 1.90439 0.00000 0.00000 0.00000 0.00000 1.90439 A5 1.90705 0.00000 0.00000 0.00001 0.00001 1.90706 A6 1.91889 0.00000 -0.00001 0.00002 0.00001 1.91890 A7 2.00209 0.00000 0.00001 0.00000 0.00001 2.00210 A8 1.94911 0.00000 0.00000 -0.00003 -0.00003 1.94908 A9 1.89787 0.00000 -0.00001 0.00001 0.00000 1.89787 A10 1.93039 0.00000 -0.00001 -0.00002 -0.00003 1.93036 A11 1.79266 0.00000 0.00002 0.00003 0.00004 1.79271 A12 1.88135 0.00000 0.00001 0.00001 0.00002 1.88137 A13 1.87655 0.00000 -0.00001 -0.00001 -0.00002 1.87653 A14 1.89410 0.00000 0.00001 0.00001 0.00002 1.89412 A15 2.04305 0.00000 -0.00001 0.00000 -0.00001 2.04305 A16 1.86107 0.00000 0.00001 -0.00002 -0.00001 1.86106 A17 1.88828 0.00000 -0.00002 0.00002 0.00001 1.88828 A18 1.89287 0.00000 0.00001 -0.00001 0.00001 1.89288 A19 1.91808 0.00000 -0.00001 0.00000 0.00000 1.91808 A20 1.95509 -0.00001 -0.00003 0.00000 -0.00003 1.95506 A21 1.96333 0.00001 0.00003 -0.00001 0.00002 1.96336 A22 1.90878 0.00000 0.00000 0.00002 0.00001 1.90879 A23 1.76013 0.00000 0.00001 -0.00002 -0.00001 1.76011 A24 1.94837 0.00000 0.00000 0.00001 0.00001 1.94838 A25 1.92052 0.00000 0.00001 0.00000 0.00001 1.92053 A26 1.93723 0.00000 -0.00001 0.00001 0.00001 1.93724 A27 1.92610 0.00000 -0.00001 -0.00002 -0.00003 1.92608 A28 1.88639 0.00000 -0.00001 0.00001 0.00001 1.88639 A29 1.88971 0.00000 0.00000 0.00000 0.00001 1.88972 A30 1.90278 0.00000 0.00000 -0.00001 0.00000 1.90278 A31 1.91029 0.00000 0.00001 0.00001 0.00002 1.91031 A32 1.93758 0.00000 -0.00001 0.00000 -0.00001 1.93756 A33 1.92300 0.00000 0.00000 0.00000 0.00000 1.92300 A34 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A35 1.89556 0.00000 0.00001 -0.00001 0.00000 1.89555 A36 1.90105 0.00000 0.00000 0.00000 0.00000 1.90105 A37 1.98158 0.00001 0.00001 0.00002 0.00003 1.98161 A38 1.90645 -0.00001 0.00000 -0.00003 -0.00003 1.90642 A39 1.77016 -0.00002 -0.00002 -0.00008 -0.00010 1.77005 D1 1.05700 0.00000 -0.00009 0.00022 0.00013 1.05712 D2 -3.01221 0.00000 -0.00010 0.00017 0.00007 -3.01214 D3 -0.93836 0.00000 -0.00011 0.00018 0.00007 -0.93829 D4 -1.02051 0.00000 -0.00009 0.00019 0.00011 -1.02040 D5 1.19347 0.00000 -0.00010 0.00014 0.00005 1.19352 D6 -3.01587 0.00000 -0.00010 0.00015 0.00005 -3.01582 D7 -3.11009 0.00000 -0.00008 0.00018 0.00010 -3.10999 D8 -0.89611 0.00000 -0.00009 0.00013 0.00004 -0.89607 D9 1.17773 0.00000 -0.00009 0.00014 0.00004 1.17778 D10 -3.04875 0.00000 -0.00001 0.00004 0.00003 -3.04872 D11 1.22765 0.00000 -0.00002 0.00006 0.00004 1.22770 D12 -0.92074 0.00000 -0.00004 0.00006 0.00002 -0.92072 D13 1.01088 0.00000 0.00000 0.00009 0.00009 1.01097 D14 -0.99589 0.00000 -0.00001 0.00012 0.00010 -0.99579 D15 3.13890 0.00000 -0.00003 0.00011 0.00008 3.13898 D16 -0.99278 0.00000 -0.00001 0.00007 0.00006 -0.99272 D17 -2.99956 0.00000 -0.00003 0.00010 0.00007 -2.99949 D18 1.13523 0.00000 -0.00004 0.00009 0.00005 1.13528 D19 -1.06587 0.00000 -0.00005 0.00004 -0.00001 -1.06588 D20 3.12489 0.00000 -0.00005 0.00004 -0.00002 3.12487 D21 1.01740 0.00000 -0.00004 0.00003 -0.00001 1.01739 D22 1.18651 0.00000 -0.00006 0.00001 -0.00005 1.18645 D23 -0.90592 0.00000 -0.00006 0.00000 -0.00006 -0.90598 D24 -3.01341 0.00000 -0.00005 0.00000 -0.00005 -3.01346 D25 3.13368 0.00000 -0.00004 0.00003 -0.00001 3.13367 D26 1.04125 0.00000 -0.00004 0.00003 -0.00001 1.04124 D27 -1.06624 0.00000 -0.00003 0.00003 0.00000 -1.06624 D28 -1.00629 0.00000 0.00011 0.00009 0.00020 -1.00609 D29 -3.13460 0.00000 0.00010 0.00007 0.00017 -3.13443 D30 1.10962 0.00000 0.00010 0.00007 0.00017 1.10979 D31 -0.64673 0.00000 -0.00006 0.00015 0.00010 -0.64664 D32 -2.77230 0.00000 -0.00003 0.00013 0.00010 -2.77220 D33 1.29929 0.00000 -0.00003 0.00012 0.00009 1.29938 D34 1.47518 0.00000 -0.00008 0.00015 0.00007 1.47525 D35 -0.65039 0.00000 -0.00005 0.00013 0.00008 -0.65031 D36 -2.86199 0.00000 -0.00006 0.00012 0.00007 -2.86192 D37 -2.79576 0.00000 -0.00007 0.00014 0.00007 -2.79569 D38 1.36186 0.00000 -0.00004 0.00011 0.00007 1.36193 D39 -0.84974 0.00000 -0.00005 0.00011 0.00006 -0.84968 D40 1.13298 0.00000 -0.00001 -0.00009 -0.00010 1.13288 D41 -0.95431 0.00000 -0.00001 -0.00011 -0.00012 -0.95443 D42 -3.06583 0.00000 -0.00001 -0.00010 -0.00010 -3.06593 D43 -0.99791 0.00000 0.00002 -0.00011 -0.00009 -0.99800 D44 -3.08521 0.00000 0.00002 -0.00013 -0.00011 -3.08531 D45 1.08647 0.00000 0.00002 -0.00012 -0.00009 1.08638 D46 -2.93055 0.00000 0.00001 -0.00009 -0.00008 -2.93063 D47 1.26534 0.00000 0.00001 -0.00012 -0.00010 1.26524 D48 -0.84617 0.00000 0.00002 -0.00011 -0.00009 -0.84626 D49 1.07125 0.00000 -0.00002 0.00009 0.00008 1.07133 D50 3.11375 0.00000 -0.00001 0.00008 0.00007 3.11382 D51 -1.14394 0.00000 -0.00001 0.00009 0.00008 -1.14385 D52 1.87895 0.00000 0.00000 0.00025 0.00025 1.87920 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-5.188425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5258 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5195 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4832 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5268 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5193 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4288 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0901 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2972 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4262 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7766 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1843 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.5017 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1134 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2657 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9445 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.7116 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6758 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.7402 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.6031 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.7121 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.7936 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5183 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.524 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.0583 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6316 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1904 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4535 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8978 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.0182 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.4907 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.3649 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.8478 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6334 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0375 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.9951 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3576 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0821 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2726 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0212 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4518 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0151 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1798 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6131 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6076 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9221 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5364 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.2318 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.4225 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.5614 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -172.5867 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -53.7643 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -58.4709 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 68.381 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -172.7966 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -178.1953 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -51.3433 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 67.4791 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -174.6808 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 70.3394 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -52.7544 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 57.9193 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -57.0605 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 179.8457 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -56.8823 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -171.8621 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 65.044 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.0698 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.043 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.2926 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 67.9817 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -51.9054 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.6559 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.5466 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6594 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.0911 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -57.6561 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.5993 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 63.5764 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -37.055 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -158.8412 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 74.4437 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 84.5215 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -37.2646 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -163.9797 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -160.185 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 78.0288 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -48.6863 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.9148 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.6782 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.6589 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -57.1763 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.7693 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 62.25 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -167.9082 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 72.4988 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -48.4819 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 61.3782 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 178.4045 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.5427 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 107.6559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.487744 1.145176 -1.554057 2 6 0 -1.050692 1.394581 -0.658265 3 1 0 -0.545796 2.226559 -0.169079 4 1 0 -2.054596 1.703918 -0.941448 5 6 0 -1.121912 0.219068 0.299357 6 6 0 0.230580 -0.277012 0.802013 7 1 0 0.050783 -1.173561 1.398495 8 1 0 0.643880 0.470735 1.479340 9 6 0 1.284010 -0.609145 -0.252042 10 1 0 0.807752 -1.065073 -1.122790 11 6 0 2.352477 -1.545793 0.285888 12 1 0 1.912885 -2.511960 0.530970 13 1 0 2.806772 -1.141512 1.190573 14 1 0 3.129464 -1.703692 -0.461662 15 6 0 -2.055108 0.500524 1.465031 16 1 0 -1.686223 1.358604 2.026151 17 1 0 -2.111198 -0.356133 2.136444 18 1 0 -3.054442 0.728323 1.099357 19 8 0 -1.650859 -0.958765 -0.430523 20 8 0 -2.817006 -0.757991 -0.962047 21 8 0 1.856390 0.560414 -0.840210 22 8 0 2.507430 1.324998 0.172518 23 1 0 3.433184 1.172084 -0.038911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086995 0.000000 3 H 1.758102 1.089224 0.000000 4 H 1.772712 1.087983 1.773749 0.000000 5 C 2.166792 1.517874 2.140412 2.148087 0.000000 6 C 2.844235 2.562868 2.795291 3.490812 1.525776 7 H 3.792639 3.469706 3.791308 4.264721 2.126672 8 H 3.307104 2.880003 2.686175 3.829194 2.138625 9 C 2.812827 3.103348 3.375840 4.119689 2.603544 10 H 2.597980 3.117610 3.684630 3.986632 2.719397 11 C 4.323605 4.595518 4.778873 5.611530 3.896959 12 H 4.846132 5.045605 5.384120 5.973488 4.089273 13 H 4.859605 4.972926 4.942901 6.022864 4.252058 14 H 4.732184 5.206885 5.388879 6.222257 4.727616 15 C 3.462239 2.513280 2.815588 2.690595 1.519496 16 H 3.781507 2.758855 2.621632 3.010247 2.144483 17 H 4.302247 3.464112 3.799503 3.704111 2.164355 18 H 3.715147 2.747390 3.185428 2.473129 2.152677 19 O 2.653626 2.439324 3.381687 2.741155 1.483171 20 O 3.065613 2.801021 3.833371 2.577342 2.327902 21 O 2.519223 3.029862 2.999493 4.075986 3.207088 22 O 3.461858 3.654487 3.201826 4.711325 3.796221 23 H 4.203578 4.531914 4.118391 5.586873 4.666001 6 7 8 9 10 6 C 0.000000 7 H 1.091750 0.000000 8 H 1.090282 1.749860 0.000000 9 C 1.526781 2.136279 2.138596 0.000000 10 H 2.158479 2.634701 3.025994 1.092197 0.000000 11 C 2.525596 2.583455 2.900003 1.519309 2.145144 12 H 2.810446 2.451802 3.377315 2.151580 2.459619 13 H 2.745014 2.764006 2.713085 2.164106 3.058361 14 H 3.469268 3.635862 3.830633 2.155846 2.497053 15 C 2.503702 2.691053 2.699190 3.915280 4.164598 16 H 2.801408 3.134167 2.552781 4.229006 4.691476 17 H 2.696459 2.426298 2.950584 4.158885 4.432321 18 H 3.448258 3.653639 3.726704 4.736800 4.803202 19 O 2.350264 2.507395 3.310116 2.961004 2.556423 20 O 3.554016 3.737523 4.409974 4.164685 3.641292 21 O 2.457934 3.358375 2.618881 1.428786 1.954917 22 O 2.854250 3.712267 2.431125 2.327642 3.206114 23 H 3.614375 4.359911 3.252261 2.799491 3.615600 11 12 13 14 15 11 C 0.000000 12 H 1.089397 0.000000 13 H 1.090083 1.764154 0.000000 14 H 1.089712 1.765979 1.774840 0.000000 15 C 5.000459 5.068777 5.139015 5.954032 0.000000 16 H 5.270212 5.492760 5.209200 6.225569 1.089602 17 H 4.976368 4.839254 5.069311 6.002550 1.089864 18 H 5.921833 5.957923 6.152921 6.825847 1.088246 19 O 4.109080 4.004642 4.746769 4.838117 2.426121 20 O 5.376014 5.260930 6.033883 6.041957 2.838144 21 O 2.439325 3.364938 2.814935 2.624917 4.540654 22 O 2.877204 3.899259 2.685090 3.156275 4.813221 23 H 2.942836 4.025948 2.693836 2.922508 5.730112 16 17 18 19 20 16 H 0.000000 17 H 1.770054 0.000000 18 H 1.768679 1.772373 0.000000 19 O 3.377380 2.676639 2.675228 0.000000 20 O 3.832490 3.203171 2.552429 1.297200 0.000000 21 O 4.626364 5.044034 5.282650 3.844027 4.857331 22 O 4.585172 5.292913 5.670051 4.782321 5.828868 23 H 5.523368 6.148804 6.601657 5.526425 6.606228 21 22 23 21 O 0.000000 22 O 1.426205 0.000000 23 H 1.871497 0.961824 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.473663 1.106369 -1.591988 2 6 0 -1.033782 1.384673 -0.702960 3 1 0 -0.519859 2.223375 -0.235122 4 1 0 -2.034311 1.697514 -0.994128 5 6 0 -1.117613 0.234868 0.284392 6 6 0 0.229486 -0.262803 0.799793 7 1 0 0.040064 -1.141810 1.418973 8 1 0 0.650928 0.497502 1.457850 9 6 0 1.279146 -0.633157 -0.245249 10 1 0 0.797886 -1.106018 -1.104135 11 6 0 2.337473 -1.567251 0.316632 12 1 0 1.887479 -2.522023 0.586263 13 1 0 2.796215 -1.144910 1.210761 14 1 0 3.112625 -1.752609 -0.426506 15 6 0 -2.047581 0.556117 1.442333 16 1 0 -1.669371 1.424222 1.981392 17 1 0 -2.112864 -0.282435 2.135420 18 1 0 -3.044432 0.785293 1.070787 19 8 0 -1.659354 -0.955448 -0.415223 20 8 0 -2.823319 -0.755724 -0.951902 21 8 0 1.864083 0.514720 -0.863032 22 8 0 2.523470 1.297858 0.129926 23 1 0 3.447492 1.129581 -0.077370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1538020 0.7887924 0.7294379 ********************************************************************** 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 -- -19.36407 -19.31753 -19.31667 -19.31487 -10.36121 Alpha occ. eigenvalues -- -10.35118 -10.29524 -10.28619 -10.28364 -10.27596 Alpha occ. eigenvalues -- -1.30049 -1.24184 -1.02787 -0.99034 -0.88801 Alpha occ. eigenvalues -- -0.86699 -0.80129 -0.80036 -0.70819 -0.67465 Alpha occ. eigenvalues -- -0.62345 -0.60595 -0.59851 -0.58505 -0.57661 Alpha occ. eigenvalues -- -0.55604 -0.53367 -0.52102 -0.50310 -0.48861 Alpha occ. eigenvalues -- -0.47970 -0.47525 -0.47348 -0.46657 -0.44187 Alpha occ. eigenvalues -- -0.43915 -0.42189 -0.39370 -0.36149 -0.35782 Alpha occ. eigenvalues -- -0.35503 Alpha virt. eigenvalues -- 0.02555 0.03406 0.03815 0.04039 0.05218 Alpha virt. eigenvalues -- 0.05389 0.05503 0.05966 0.06668 0.07582 Alpha virt. eigenvalues -- 0.07714 0.08071 0.08471 0.09607 0.10062 Alpha virt. eigenvalues -- 0.10634 0.11385 0.11983 0.12139 0.12636 Alpha virt. eigenvalues -- 0.12702 0.13227 0.13408 0.13821 0.14105 Alpha virt. eigenvalues -- 0.14633 0.14684 0.15357 0.15598 0.16245 Alpha virt. eigenvalues -- 0.16849 0.17393 0.17613 0.18278 0.18417 Alpha virt. eigenvalues -- 0.18707 0.19701 0.20192 0.20416 0.20577 Alpha virt. eigenvalues -- 0.21196 0.21717 0.22188 0.22699 0.23208 Alpha virt. eigenvalues -- 0.23799 0.24251 0.24358 0.24755 0.25193 Alpha virt. eigenvalues -- 0.25969 0.25996 0.26536 0.27199 0.27832 Alpha virt. eigenvalues -- 0.28093 0.28475 0.29240 0.29538 0.29670 Alpha virt. eigenvalues -- 0.30623 0.30829 0.31215 0.31563 0.32290 Alpha virt. eigenvalues -- 0.32721 0.33114 0.33986 0.34095 0.34975 Alpha virt. eigenvalues -- 0.35175 0.35867 0.36332 0.36388 0.36713 Alpha virt. eigenvalues -- 0.37324 0.37535 0.38193 0.38427 0.38464 Alpha virt. eigenvalues -- 0.39182 0.39470 0.39982 0.40325 0.40709 Alpha virt. eigenvalues -- 0.41074 0.41429 0.41481 0.42159 0.42622 Alpha virt. eigenvalues -- 0.42765 0.43595 0.43897 0.44232 0.45038 Alpha virt. eigenvalues -- 0.45175 0.45668 0.46192 0.47169 0.47411 Alpha virt. eigenvalues -- 0.47606 0.47857 0.48484 0.48903 0.49274 Alpha virt. eigenvalues -- 0.49455 0.49995 0.50145 0.51131 0.51675 Alpha virt. eigenvalues -- 0.52312 0.52484 0.52909 0.53925 0.54232 Alpha virt. eigenvalues -- 0.54577 0.54709 0.55189 0.55717 0.56275 Alpha virt. eigenvalues -- 0.56432 0.57068 0.57466 0.57977 0.59000 Alpha virt. eigenvalues -- 0.60223 0.60803 0.60834 0.61004 0.61786 Alpha virt. eigenvalues -- 0.62298 0.62739 0.64300 0.64589 0.64871 Alpha virt. eigenvalues -- 0.65372 0.65981 0.66344 0.67318 0.68663 Alpha virt. eigenvalues -- 0.69329 0.69638 0.69871 0.70475 0.71454 Alpha virt. eigenvalues -- 0.71860 0.72987 0.73665 0.73992 0.74365 Alpha virt. eigenvalues -- 0.74762 0.75963 0.77077 0.77285 0.78134 Alpha virt. eigenvalues -- 0.78414 0.78947 0.79594 0.79784 0.80498 Alpha virt. eigenvalues -- 0.80986 0.81544 0.81912 0.82533 0.83588 Alpha virt. eigenvalues -- 0.83644 0.84466 0.85028 0.85398 0.86003 Alpha virt. eigenvalues -- 0.86720 0.86808 0.88080 0.88415 0.88806 Alpha virt. eigenvalues -- 0.89585 0.90078 0.90223 0.91169 0.91461 Alpha virt. eigenvalues -- 0.91795 0.92431 0.92701 0.93163 0.93718 Alpha virt. eigenvalues -- 0.94091 0.94235 0.95526 0.96205 0.96240 Alpha virt. eigenvalues -- 0.97141 0.97504 0.98359 0.98881 1.00004 Alpha virt. eigenvalues -- 1.00781 1.00959 1.01626 1.01827 1.03120 Alpha virt. eigenvalues -- 1.03315 1.03558 1.04313 1.04799 1.05539 Alpha virt. eigenvalues -- 1.05743 1.06557 1.07111 1.08012 1.08090 Alpha virt. eigenvalues -- 1.08882 1.09000 1.09749 1.10754 1.10968 Alpha virt. eigenvalues -- 1.11386 1.12332 1.13240 1.13689 1.14202 Alpha virt. eigenvalues -- 1.14807 1.15270 1.15924 1.16361 1.17011 Alpha virt. eigenvalues -- 1.18184 1.18720 1.19256 1.20802 1.20926 Alpha virt. eigenvalues -- 1.21589 1.21861 1.23387 1.24219 1.24337 Alpha virt. eigenvalues -- 1.25051 1.25952 1.26457 1.27347 1.27866 Alpha virt. eigenvalues -- 1.28887 1.29929 1.30915 1.31545 1.32462 Alpha virt. eigenvalues -- 1.33130 1.33541 1.34241 1.34837 1.34877 Alpha virt. eigenvalues -- 1.35664 1.36653 1.36922 1.37735 1.38193 Alpha virt. eigenvalues -- 1.38880 1.40543 1.40861 1.41297 1.42172 Alpha virt. eigenvalues -- 1.43489 1.43786 1.44054 1.45038 1.45812 Alpha virt. eigenvalues -- 1.46261 1.46441 1.47410 1.48142 1.48755 Alpha virt. eigenvalues -- 1.49138 1.50141 1.50768 1.51963 1.52767 Alpha virt. eigenvalues -- 1.53797 1.54017 1.54493 1.55090 1.56343 Alpha virt. eigenvalues -- 1.56723 1.57671 1.58188 1.59022 1.59249 Alpha virt. eigenvalues -- 1.60525 1.60752 1.61335 1.61647 1.62371 Alpha virt. eigenvalues -- 1.62786 1.63252 1.64046 1.64832 1.65027 Alpha virt. eigenvalues -- 1.65991 1.67232 1.67419 1.68195 1.68389 Alpha virt. eigenvalues -- 1.68921 1.69947 1.70626 1.71998 1.72797 Alpha virt. eigenvalues -- 1.73017 1.74049 1.74461 1.75699 1.76244 Alpha virt. eigenvalues -- 1.76625 1.77024 1.77315 1.78211 1.78560 Alpha virt. eigenvalues -- 1.79496 1.80571 1.80697 1.81575 1.83052 Alpha virt. eigenvalues -- 1.83696 1.84132 1.85230 1.86366 1.86652 Alpha virt. eigenvalues -- 1.87494 1.88280 1.89395 1.90066 1.90326 Alpha virt. eigenvalues -- 1.90897 1.91250 1.92410 1.93725 1.94053 Alpha virt. eigenvalues -- 1.95573 1.95942 1.96311 1.97410 1.98000 Alpha virt. eigenvalues -- 1.98582 2.00205 2.00656 2.01442 2.01773 Alpha virt. eigenvalues -- 2.03317 2.03744 2.05607 2.06540 2.07981 Alpha virt. eigenvalues -- 2.08256 2.09386 2.10085 2.11142 2.11907 Alpha virt. eigenvalues -- 2.12146 2.13512 2.13852 2.15051 2.15377 Alpha virt. eigenvalues -- 2.17069 2.18085 2.18892 2.19460 2.20585 Alpha virt. eigenvalues -- 2.21325 2.21462 2.21970 2.22682 2.24501 Alpha virt. eigenvalues -- 2.25042 2.25573 2.26824 2.27108 2.28647 Alpha virt. eigenvalues -- 2.29907 2.31229 2.31884 2.32378 2.32974 Alpha virt. eigenvalues -- 2.34731 2.35618 2.36074 2.36886 2.38188 Alpha virt. eigenvalues -- 2.38662 2.40553 2.41223 2.42981 2.44164 Alpha virt. eigenvalues -- 2.45935 2.47078 2.47986 2.49701 2.50887 Alpha virt. eigenvalues -- 2.51627 2.52061 2.53694 2.56094 2.56259 Alpha virt. eigenvalues -- 2.58302 2.59156 2.60936 2.61523 2.62947 Alpha virt. eigenvalues -- 2.64526 2.66316 2.68324 2.70455 2.72179 Alpha virt. eigenvalues -- 2.73282 2.73717 2.77121 2.78095 2.79479 Alpha virt. eigenvalues -- 2.80000 2.82418 2.83755 2.84620 2.88291 Alpha virt. eigenvalues -- 2.89057 2.91527 2.92969 2.96499 2.97170 Alpha virt. eigenvalues -- 2.99538 3.01108 3.01506 3.05478 3.06485 Alpha virt. eigenvalues -- 3.08190 3.09340 3.10191 3.12200 3.15716 Alpha virt. eigenvalues -- 3.17421 3.19018 3.21566 3.23478 3.24882 Alpha virt. eigenvalues -- 3.25969 3.27256 3.28784 3.29727 3.30709 Alpha virt. eigenvalues -- 3.31659 3.33899 3.35733 3.36278 3.37846 Alpha virt. eigenvalues -- 3.39473 3.41279 3.42721 3.44191 3.44320 Alpha virt. eigenvalues -- 3.45941 3.46661 3.48211 3.48977 3.50289 Alpha virt. eigenvalues -- 3.51814 3.52188 3.52279 3.54695 3.56612 Alpha virt. eigenvalues -- 3.56936 3.58524 3.59229 3.59823 3.60626 Alpha virt. eigenvalues -- 3.60852 3.62378 3.63229 3.63841 3.65805 Alpha virt. eigenvalues -- 3.67126 3.68092 3.68855 3.69438 3.71251 Alpha virt. eigenvalues -- 3.71735 3.73293 3.74176 3.74751 3.75598 Alpha virt. eigenvalues -- 3.76215 3.76607 3.77404 3.78534 3.80454 Alpha virt. eigenvalues -- 3.81817 3.84136 3.85599 3.85867 3.87236 Alpha virt. eigenvalues -- 3.87881 3.87936 3.90181 3.90723 3.92591 Alpha virt. eigenvalues -- 3.94298 3.94843 3.95720 3.97192 3.98414 Alpha virt. eigenvalues -- 3.99239 4.00729 4.00954 4.01860 4.02994 Alpha virt. eigenvalues -- 4.04074 4.05568 4.05783 4.07341 4.07922 Alpha virt. eigenvalues -- 4.09132 4.09321 4.10669 4.11379 4.12816 Alpha virt. eigenvalues -- 4.14883 4.16232 4.17208 4.17846 4.18169 Alpha virt. eigenvalues -- 4.20485 4.21376 4.23822 4.24639 4.25683 Alpha virt. eigenvalues -- 4.27707 4.28778 4.29471 4.31269 4.32231 Alpha virt. eigenvalues -- 4.34485 4.36194 4.36766 4.38068 4.38705 Alpha virt. eigenvalues -- 4.41459 4.42799 4.44415 4.45369 4.47172 Alpha virt. eigenvalues -- 4.47931 4.49460 4.49880 4.51583 4.53049 Alpha virt. eigenvalues -- 4.53809 4.54539 4.55381 4.57083 4.58149 Alpha virt. eigenvalues -- 4.58852 4.59668 4.61372 4.62006 4.63935 Alpha virt. eigenvalues -- 4.65776 4.66540 4.67782 4.69030 4.69836 Alpha virt. eigenvalues -- 4.71261 4.73265 4.73975 4.76398 4.77949 Alpha virt. eigenvalues -- 4.78471 4.78834 4.80123 4.82658 4.83102 Alpha virt. eigenvalues -- 4.84613 4.86578 4.90262 4.90823 4.92177 Alpha virt. eigenvalues -- 4.93176 4.94772 4.97218 4.98201 4.99057 Alpha virt. eigenvalues -- 5.02160 5.03655 5.04280 5.05835 5.07012 Alpha virt. eigenvalues -- 5.08297 5.09707 5.10293 5.11183 5.13132 Alpha virt. eigenvalues -- 5.14564 5.14980 5.17061 5.18449 5.20341 Alpha virt. eigenvalues -- 5.21071 5.21957 5.22295 5.22952 5.25215 Alpha virt. eigenvalues -- 5.26015 5.28135 5.28755 5.29702 5.31905 Alpha virt. eigenvalues -- 5.32425 5.33758 5.36119 5.37765 5.39469 Alpha virt. eigenvalues -- 5.41317 5.43674 5.44527 5.48489 5.51513 Alpha virt. eigenvalues -- 5.52545 5.53477 5.55276 5.56671 5.59323 Alpha virt. eigenvalues -- 5.60800 5.63306 5.65049 5.66250 5.70504 Alpha virt. eigenvalues -- 5.71726 5.75899 5.80582 5.82468 5.84717 Alpha virt. eigenvalues -- 5.86346 5.88646 5.91128 5.91787 5.93117 Alpha virt. eigenvalues -- 5.94810 5.96271 5.99276 6.00203 6.04413 Alpha virt. eigenvalues -- 6.06116 6.07403 6.07840 6.11661 6.14397 Alpha virt. eigenvalues -- 6.16506 6.22101 6.27077 6.28586 6.29037 Alpha virt. eigenvalues -- 6.30086 6.34623 6.36214 6.41460 6.44950 Alpha virt. eigenvalues -- 6.48208 6.49617 6.52088 6.52905 6.58105 Alpha virt. eigenvalues -- 6.60036 6.60800 6.64665 6.65639 6.66818 Alpha virt. eigenvalues -- 6.68210 6.69540 6.72328 6.74658 6.79121 Alpha virt. eigenvalues -- 6.79278 6.80689 6.81595 6.84031 6.85349 Alpha virt. eigenvalues -- 6.91900 6.93753 6.95580 6.98944 6.99733 Alpha virt. eigenvalues -- 7.03083 7.05803 7.08706 7.10896 7.12240 Alpha virt. eigenvalues -- 7.17317 7.21240 7.25414 7.29873 7.32139 Alpha virt. eigenvalues -- 7.35631 7.37115 7.44209 7.51581 7.52481 Alpha virt. eigenvalues -- 7.60589 7.74999 7.85357 7.85679 8.03243 Alpha virt. eigenvalues -- 8.21800 8.36475 8.43069 13.75055 15.28263 Alpha virt. eigenvalues -- 15.73785 16.01176 17.64581 17.82928 18.05307 Alpha virt. eigenvalues -- 18.36189 18.90659 19.83150 Beta occ. eigenvalues -- -19.35505 -19.31753 -19.31667 -19.29813 -10.36154 Beta occ. eigenvalues -- -10.35117 -10.29525 -10.28619 -10.28343 -10.27579 Beta occ. eigenvalues -- -1.27179 -1.24183 -1.02743 -0.96980 -0.87580 Beta occ. eigenvalues -- -0.85805 -0.80006 -0.79966 -0.70775 -0.66489 Beta occ. eigenvalues -- -0.62128 -0.60279 -0.58805 -0.56941 -0.55421 Beta occ. eigenvalues -- -0.54991 -0.52285 -0.51358 -0.49671 -0.48465 Beta occ. eigenvalues -- -0.47963 -0.47293 -0.46583 -0.45951 -0.44059 Beta occ. eigenvalues -- -0.42660 -0.42010 -0.39303 -0.35967 -0.33908 Beta virt. eigenvalues -- -0.02386 0.02556 0.03425 0.03820 0.04063 Beta virt. eigenvalues -- 0.05258 0.05391 0.05527 0.06001 0.06674 Beta virt. eigenvalues -- 0.07604 0.07747 0.08083 0.08510 0.09625 Beta virt. eigenvalues -- 0.10123 0.10642 0.11408 0.12005 0.12184 Beta virt. eigenvalues -- 0.12640 0.12740 0.13314 0.13478 0.13866 Beta virt. eigenvalues -- 0.14179 0.14671 0.14755 0.15399 0.15624 Beta virt. eigenvalues -- 0.16259 0.16900 0.17457 0.17634 0.18297 Beta virt. eigenvalues -- 0.18484 0.18857 0.19957 0.20257 0.20567 Beta virt. eigenvalues -- 0.20634 0.21260 0.21760 0.22408 0.22759 Beta virt. eigenvalues -- 0.23294 0.23856 0.24324 0.24498 0.24784 Beta virt. eigenvalues -- 0.25280 0.26107 0.26211 0.26653 0.27305 Beta virt. eigenvalues -- 0.27922 0.28195 0.28567 0.29319 0.29736 Beta virt. eigenvalues -- 0.29815 0.30649 0.30935 0.31496 0.31666 Beta virt. eigenvalues -- 0.32477 0.32760 0.33152 0.34006 0.34159 Beta virt. eigenvalues -- 0.34995 0.35219 0.35882 0.36353 0.36404 Beta virt. eigenvalues -- 0.36745 0.37351 0.37568 0.38256 0.38427 Beta virt. eigenvalues -- 0.38485 0.39215 0.39511 0.40009 0.40329 Beta virt. eigenvalues -- 0.40724 0.41084 0.41468 0.41537 0.42182 Beta virt. eigenvalues -- 0.42646 0.42821 0.43631 0.43959 0.44313 Beta virt. eigenvalues -- 0.45053 0.45191 0.45684 0.46224 0.47199 Beta virt. eigenvalues -- 0.47422 0.47670 0.47875 0.48486 0.48928 Beta virt. eigenvalues -- 0.49286 0.49461 0.50013 0.50160 0.51175 Beta virt. eigenvalues -- 0.51699 0.52365 0.52551 0.52930 0.53960 Beta virt. eigenvalues -- 0.54269 0.54602 0.54741 0.55203 0.55743 Beta virt. eigenvalues -- 0.56304 0.56453 0.57071 0.57558 0.58009 Beta virt. eigenvalues -- 0.59007 0.60232 0.60822 0.60858 0.61029 Beta virt. eigenvalues -- 0.61821 0.62357 0.62828 0.64334 0.64612 Beta virt. eigenvalues -- 0.64909 0.65380 0.66030 0.66424 0.67383 Beta virt. eigenvalues -- 0.68686 0.69371 0.69741 0.70010 0.70562 Beta virt. eigenvalues -- 0.71628 0.71900 0.73116 0.73682 0.74083 Beta virt. eigenvalues -- 0.74393 0.74805 0.76017 0.77134 0.77311 Beta virt. eigenvalues -- 0.78170 0.78595 0.78966 0.79677 0.79864 Beta virt. eigenvalues -- 0.80582 0.81105 0.81569 0.81970 0.82583 Beta virt. eigenvalues -- 0.83671 0.83932 0.84522 0.85068 0.85528 Beta virt. eigenvalues -- 0.86060 0.86797 0.86839 0.88111 0.88484 Beta virt. eigenvalues -- 0.88844 0.89606 0.90159 0.90262 0.91235 Beta virt. eigenvalues -- 0.91541 0.91828 0.92513 0.92814 0.93252 Beta virt. eigenvalues -- 0.93806 0.94173 0.94326 0.95573 0.96249 Beta virt. eigenvalues -- 0.96281 0.97194 0.97540 0.98454 0.98993 Beta virt. eigenvalues -- 1.00079 1.00821 1.00995 1.01705 1.01866 Beta virt. eigenvalues -- 1.03159 1.03333 1.03676 1.04433 1.04894 Beta virt. eigenvalues -- 1.05599 1.05868 1.06715 1.07224 1.08075 Beta virt. eigenvalues -- 1.08152 1.08994 1.09036 1.09799 1.10791 Beta virt. eigenvalues -- 1.10998 1.11442 1.12372 1.13285 1.13710 Beta virt. eigenvalues -- 1.14223 1.14850 1.15293 1.15971 1.16404 Beta virt. eigenvalues -- 1.17030 1.18201 1.18738 1.19304 1.20841 Beta virt. eigenvalues -- 1.20952 1.21639 1.21877 1.23422 1.24246 Beta virt. eigenvalues -- 1.24348 1.25092 1.25968 1.26509 1.27430 Beta virt. eigenvalues -- 1.27905 1.28945 1.29949 1.30945 1.31620 Beta virt. eigenvalues -- 1.32495 1.33164 1.33658 1.34288 1.34848 Beta virt. eigenvalues -- 1.34918 1.35695 1.36696 1.36974 1.37762 Beta virt. eigenvalues -- 1.38243 1.38933 1.40632 1.41063 1.41315 Beta virt. eigenvalues -- 1.42371 1.43585 1.43886 1.44162 1.45283 Beta virt. eigenvalues -- 1.45940 1.46357 1.46565 1.47433 1.48172 Beta virt. eigenvalues -- 1.48791 1.49217 1.50266 1.50831 1.52088 Beta virt. eigenvalues -- 1.52881 1.53917 1.54226 1.54544 1.55104 Beta virt. eigenvalues -- 1.56362 1.56843 1.57732 1.58216 1.59068 Beta virt. eigenvalues -- 1.59324 1.60567 1.60788 1.61415 1.61668 Beta virt. eigenvalues -- 1.62416 1.62833 1.63305 1.64066 1.64959 Beta virt. eigenvalues -- 1.65083 1.66058 1.67265 1.67467 1.68288 Beta virt. eigenvalues -- 1.68506 1.68973 1.70104 1.70702 1.72105 Beta virt. eigenvalues -- 1.72907 1.73156 1.74097 1.74497 1.75776 Beta virt. eigenvalues -- 1.76359 1.76711 1.77078 1.77417 1.78274 Beta virt. eigenvalues -- 1.78658 1.79549 1.80650 1.80752 1.81619 Beta virt. eigenvalues -- 1.83124 1.83764 1.84193 1.85330 1.86477 Beta virt. eigenvalues -- 1.86696 1.87596 1.88338 1.89468 1.90190 Beta virt. eigenvalues -- 1.90388 1.90958 1.91332 1.92501 1.93822 Beta virt. eigenvalues -- 1.94142 1.95688 1.96051 1.96523 1.97538 Beta virt. eigenvalues -- 1.98200 1.98627 2.00260 2.00801 2.01609 Beta virt. eigenvalues -- 2.01922 2.03567 2.03828 2.05660 2.06684 Beta virt. eigenvalues -- 2.08130 2.08536 2.09448 2.10199 2.11285 Beta virt. eigenvalues -- 2.12075 2.12518 2.13612 2.14003 2.15233 Beta virt. eigenvalues -- 2.15659 2.17482 2.18243 2.19338 2.19751 Beta virt. eigenvalues -- 2.20846 2.21498 2.21760 2.22300 2.23138 Beta virt. eigenvalues -- 2.24623 2.25336 2.25954 2.27189 2.27678 Beta virt. eigenvalues -- 2.28971 2.30110 2.31593 2.32024 2.32541 Beta virt. eigenvalues -- 2.33166 2.34918 2.35804 2.36435 2.37479 Beta virt. eigenvalues -- 2.38363 2.38910 2.40813 2.41369 2.43120 Beta virt. eigenvalues -- 2.44353 2.46212 2.47256 2.48133 2.49881 Beta virt. eigenvalues -- 2.51136 2.51909 2.52196 2.53860 2.56229 Beta virt. eigenvalues -- 2.56429 2.58558 2.59513 2.61153 2.61652 Beta virt. eigenvalues -- 2.63445 2.64789 2.66646 2.68540 2.70832 Beta virt. eigenvalues -- 2.72419 2.73619 2.73919 2.77249 2.78396 Beta virt. eigenvalues -- 2.79599 2.80318 2.82463 2.83936 2.84787 Beta virt. eigenvalues -- 2.88417 2.89180 2.91686 2.93007 2.96752 Beta virt. eigenvalues -- 2.97530 2.99751 3.01255 3.01866 3.05785 Beta virt. eigenvalues -- 3.06636 3.08306 3.09558 3.10312 3.12420 Beta virt. eigenvalues -- 3.15887 3.17509 3.19174 3.21665 3.23585 Beta virt. eigenvalues -- 3.24948 3.26274 3.27613 3.28981 3.29808 Beta virt. eigenvalues -- 3.30836 3.32561 3.34040 3.35895 3.36336 Beta virt. eigenvalues -- 3.37972 3.39589 3.41430 3.42807 3.44332 Beta virt. eigenvalues -- 3.44511 3.46107 3.46720 3.48346 3.49187 Beta virt. eigenvalues -- 3.50394 3.51862 3.52276 3.52340 3.54765 Beta virt. eigenvalues -- 3.56681 3.56979 3.58564 3.59277 3.59942 Beta virt. eigenvalues -- 3.60663 3.61010 3.62429 3.63297 3.63862 Beta virt. eigenvalues -- 3.65840 3.67177 3.68181 3.68920 3.69482 Beta virt. eigenvalues -- 3.71388 3.71767 3.73342 3.74216 3.74793 Beta virt. eigenvalues -- 3.75648 3.76296 3.76744 3.77444 3.78605 Beta virt. eigenvalues -- 3.80521 3.81834 3.84185 3.85652 3.85909 Beta virt. eigenvalues -- 3.87301 3.87956 3.88035 3.90292 3.90815 Beta virt. eigenvalues -- 3.92690 3.94324 3.94896 3.95820 3.97241 Beta virt. eigenvalues -- 3.98501 3.99272 4.00780 4.01018 4.01900 Beta virt. eigenvalues -- 4.03088 4.04108 4.05669 4.05883 4.07383 Beta virt. eigenvalues -- 4.07953 4.09157 4.09369 4.10757 4.11464 Beta virt. eigenvalues -- 4.12880 4.14908 4.16303 4.17241 4.17942 Beta virt. eigenvalues -- 4.18245 4.20523 4.21412 4.24028 4.24749 Beta virt. eigenvalues -- 4.25793 4.27773 4.28846 4.29554 4.31318 Beta virt. eigenvalues -- 4.32290 4.34523 4.36361 4.37043 4.38256 Beta virt. eigenvalues -- 4.39050 4.41530 4.42983 4.44715 4.45430 Beta virt. eigenvalues -- 4.47226 4.48047 4.49512 4.50329 4.51629 Beta virt. eigenvalues -- 4.53095 4.54032 4.54642 4.55470 4.57161 Beta virt. eigenvalues -- 4.58210 4.59414 4.59858 4.61410 4.62139 Beta virt. eigenvalues -- 4.64004 4.65953 4.66590 4.67851 4.69292 Beta virt. eigenvalues -- 4.70450 4.71606 4.73913 4.74119 4.76485 Beta virt. eigenvalues -- 4.78267 4.78880 4.79587 4.80718 4.82807 Beta virt. eigenvalues -- 4.83349 4.84819 4.86675 4.90626 4.90962 Beta virt. eigenvalues -- 4.92323 4.93335 4.95134 4.97653 4.98318 Beta virt. eigenvalues -- 4.99158 5.02199 5.03779 5.04298 5.05921 Beta virt. eigenvalues -- 5.07122 5.08336 5.09765 5.10359 5.11216 Beta virt. eigenvalues -- 5.13215 5.14641 5.15015 5.17116 5.18482 Beta virt. eigenvalues -- 5.20429 5.21123 5.21982 5.22359 5.23053 Beta virt. eigenvalues -- 5.25339 5.26084 5.28202 5.28809 5.29785 Beta virt. eigenvalues -- 5.31964 5.32448 5.33843 5.36189 5.37837 Beta virt. eigenvalues -- 5.39561 5.41365 5.43736 5.44575 5.48520 Beta virt. eigenvalues -- 5.51538 5.52602 5.53515 5.55335 5.56759 Beta virt. eigenvalues -- 5.59397 5.60836 5.63362 5.65094 5.66301 Beta virt. eigenvalues -- 5.70536 5.71827 5.76081 5.81312 5.82549 Beta virt. eigenvalues -- 5.84948 5.86408 5.88907 5.91161 5.92036 Beta virt. eigenvalues -- 5.93203 5.94848 5.96546 5.99594 6.00434 Beta virt. eigenvalues -- 6.04844 6.06860 6.07927 6.08332 6.12740 Beta virt. eigenvalues -- 6.14829 6.16949 6.22243 6.29008 6.29242 Beta virt. eigenvalues -- 6.32123 6.32367 6.36075 6.36710 6.41539 Beta virt. eigenvalues -- 6.45934 6.48373 6.50517 6.52446 6.55089 Beta virt. eigenvalues -- 6.58252 6.60314 6.61902 6.65601 6.66282 Beta virt. eigenvalues -- 6.68685 6.69653 6.69702 6.73136 6.75303 Beta virt. eigenvalues -- 6.79517 6.80017 6.80990 6.81717 6.88948 Beta virt. eigenvalues -- 6.90078 6.92061 6.93811 6.97144 6.99393 Beta virt. eigenvalues -- 7.00320 7.03829 7.08478 7.10439 7.11617 Beta virt. eigenvalues -- 7.12323 7.17764 7.23098 7.28410 7.31038 Beta virt. eigenvalues -- 7.32325 7.36064 7.39526 7.45670 7.51893 Beta virt. eigenvalues -- 7.55394 7.60655 7.75013 7.85658 7.86483 Beta virt. eigenvalues -- 8.04512 8.21806 8.36586 8.43989 13.77841 Beta virt. eigenvalues -- 15.28344 15.74229 16.02022 17.64594 17.82940 Beta virt. eigenvalues -- 18.05334 18.36196 18.90670 19.83179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.444610 0.467006 -0.021857 -0.011233 -0.151782 -0.058427 2 C 0.467006 7.021469 0.335212 0.547493 -0.893255 0.004365 3 H -0.021857 0.335212 0.366961 -0.002194 0.044094 0.010969 4 H -0.011233 0.547493 -0.002194 0.428038 -0.160130 0.031892 5 C -0.151782 -0.893255 0.044094 -0.160130 7.671315 -0.907288 6 C -0.058427 0.004365 0.010969 0.031892 -0.907288 7.372934 7 H 0.013404 0.124733 0.010161 0.008918 -0.345341 0.307688 8 H -0.002272 -0.008352 -0.008696 0.002918 0.001859 0.283127 9 C 0.008059 -0.054364 -0.000160 -0.007666 0.248336 -0.351870 10 H -0.024467 -0.033674 -0.002752 -0.003132 0.140057 -0.147861 11 C -0.004096 -0.009193 0.000392 0.001400 -0.083616 0.124412 12 H 0.000103 0.000963 0.000096 0.000152 -0.000291 -0.001733 13 H -0.000683 0.000695 -0.000114 -0.000052 -0.006369 -0.019023 14 H 0.001021 0.001409 -0.000033 0.000032 -0.003647 -0.003340 15 C 0.025367 -0.161072 -0.026847 -0.075449 -0.694031 -0.163813 16 H 0.002019 -0.028092 -0.004235 -0.007920 0.019258 -0.015183 17 H 0.001201 -0.002747 -0.003404 -0.002613 -0.102964 -0.035866 18 H -0.006250 -0.068307 -0.000371 -0.010607 -0.077583 -0.001267 19 O 0.045903 0.100022 -0.003273 -0.000293 -0.414109 0.065678 20 O 0.001097 0.036579 0.001354 0.022893 -0.281609 0.019103 21 O -0.004387 -0.029926 -0.005827 -0.000339 0.019628 0.074777 22 O 0.008573 0.025135 0.003908 0.002051 0.004698 -0.010234 23 H -0.001054 -0.003330 0.000872 -0.000238 -0.004523 0.020708 7 8 9 10 11 12 1 H 0.013404 -0.002272 0.008059 -0.024467 -0.004096 0.000103 2 C 0.124733 -0.008352 -0.054364 -0.033674 -0.009193 0.000963 3 H 0.010161 -0.008696 -0.000160 -0.002752 0.000392 0.000096 4 H 0.008918 0.002918 -0.007666 -0.003132 0.001400 0.000152 5 C -0.345341 0.001859 0.248336 0.140057 -0.083616 -0.000291 6 C 0.307688 0.283127 -0.351870 -0.147861 0.124412 -0.001733 7 H 1.119378 -0.161203 -0.087588 -0.039078 -0.062042 -0.003011 8 H -0.161203 0.622408 -0.036861 0.036447 -0.071670 -0.002180 9 C -0.087588 -0.036861 6.242232 0.188991 -0.438319 -0.028487 10 H -0.039078 0.036447 0.188991 0.942604 -0.380768 -0.022625 11 C -0.062042 -0.071670 -0.438319 -0.380768 6.908338 0.481085 12 H -0.003011 -0.002180 -0.028487 -0.022625 0.481085 0.379515 13 H -0.027285 -0.009112 -0.030091 0.008306 0.376801 -0.010680 14 H 0.007018 -0.009081 -0.054506 -0.068131 0.503851 0.012341 15 C -0.177543 -0.039279 0.009745 -0.006701 -0.002623 -0.001059 16 H -0.002987 -0.022472 0.007388 -0.000602 0.001441 -0.000191 17 H -0.051379 -0.002257 0.005497 0.000839 0.000277 -0.000125 18 H -0.022157 0.001903 0.003567 -0.000879 0.001063 0.000263 19 O -0.009909 0.002771 0.014651 -0.069362 0.014487 0.000142 20 O -0.009736 -0.004972 -0.016058 0.012486 -0.001196 0.000413 21 O -0.020391 0.026425 -0.322326 -0.007617 0.084239 -0.002621 22 O 0.038972 -0.064269 -0.100217 0.007233 -0.047042 -0.003990 23 H -0.001537 0.008362 -0.003561 0.008901 -0.007731 -0.000429 13 14 15 16 17 18 1 H -0.000683 0.001021 0.025367 0.002019 0.001201 -0.006250 2 C 0.000695 0.001409 -0.161072 -0.028092 -0.002747 -0.068307 3 H -0.000114 -0.000033 -0.026847 -0.004235 -0.003404 -0.000371 4 H -0.000052 0.000032 -0.075449 -0.007920 -0.002613 -0.010607 5 C -0.006369 -0.003647 -0.694031 0.019258 -0.102964 -0.077583 6 C -0.019023 -0.003340 -0.163813 -0.015183 -0.035866 -0.001267 7 H -0.027285 0.007018 -0.177543 -0.002987 -0.051379 -0.022157 8 H -0.009112 -0.009081 -0.039279 -0.022472 -0.002257 0.001903 9 C -0.030091 -0.054506 0.009745 0.007388 0.005497 0.003567 10 H 0.008306 -0.068131 -0.006701 -0.000602 0.000839 -0.000879 11 C 0.376801 0.503851 -0.002623 0.001441 0.000277 0.001063 12 H -0.010680 0.012341 -0.001059 -0.000191 -0.000125 0.000263 13 H 0.410483 -0.016264 0.003255 0.000476 0.000250 0.000186 14 H -0.016264 0.381732 0.000746 0.000231 0.000098 -0.000006 15 C 0.003255 0.000746 7.286151 0.428362 0.529441 0.469386 16 H 0.000476 0.000231 0.428362 0.388454 0.001850 -0.009518 17 H 0.000250 0.000098 0.529441 0.001850 0.420275 -0.006884 18 H 0.000186 -0.000006 0.469386 -0.009518 -0.006884 0.415135 19 O 0.000831 0.001194 0.098975 -0.003224 0.033560 -0.003252 20 O -0.000038 -0.000275 0.070503 0.000068 0.009373 0.013883 21 O 0.007465 0.005312 -0.009385 -0.002359 -0.000781 0.000714 22 O 0.015079 -0.006920 0.002029 0.001192 0.000302 -0.000729 23 H 0.009290 -0.003796 -0.000512 -0.000412 -0.000101 0.000010 19 20 21 22 23 1 H 0.045903 0.001097 -0.004387 0.008573 -0.001054 2 C 0.100022 0.036579 -0.029926 0.025135 -0.003330 3 H -0.003273 0.001354 -0.005827 0.003908 0.000872 4 H -0.000293 0.022893 -0.000339 0.002051 -0.000238 5 C -0.414109 -0.281609 0.019628 0.004698 -0.004523 6 C 0.065678 0.019103 0.074777 -0.010234 0.020708 7 H -0.009909 -0.009736 -0.020391 0.038972 -0.001537 8 H 0.002771 -0.004972 0.026425 -0.064269 0.008362 9 C 0.014651 -0.016058 -0.322326 -0.100217 -0.003561 10 H -0.069362 0.012486 -0.007617 0.007233 0.008901 11 C 0.014487 -0.001196 0.084239 -0.047042 -0.007731 12 H 0.000142 0.000413 -0.002621 -0.003990 -0.000429 13 H 0.000831 -0.000038 0.007465 0.015079 0.009290 14 H 0.001194 -0.000275 0.005312 -0.006920 -0.003796 15 C 0.098975 0.070503 -0.009385 0.002029 -0.000512 16 H -0.003224 0.000068 -0.002359 0.001192 -0.000412 17 H 0.033560 0.009373 -0.000781 0.000302 -0.000101 18 H -0.003252 0.013883 0.000714 -0.000729 0.000010 19 O 8.727099 -0.301168 0.001067 -0.002214 0.000209 20 O -0.301168 8.893963 0.002134 0.000038 0.000040 21 O 0.001067 0.002134 8.868644 -0.165588 0.014823 22 O -0.002214 0.000038 -0.165588 8.424254 0.163024 23 H 0.000209 0.000040 0.014823 0.163024 0.670007 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.017444 -0.019722 -0.003191 -0.010534 0.008196 -0.013291 2 C -0.019722 -0.054440 0.014880 -0.003243 0.048978 -0.002558 3 H -0.003191 0.014880 -0.002956 0.006200 -0.008439 0.007542 4 H -0.010534 -0.003243 0.006200 0.005023 0.000238 0.006924 5 C 0.008196 0.048978 -0.008439 0.000238 0.019529 -0.108444 6 C -0.013291 -0.002558 0.007542 0.006924 -0.108444 0.177530 7 H -0.004960 -0.011651 0.002508 0.000577 -0.087432 0.043260 8 H 0.001022 0.005017 -0.000178 0.000821 -0.004589 -0.003515 9 C 0.008428 0.005986 -0.003435 -0.001346 -0.009357 -0.031223 10 H -0.001198 0.005213 0.000473 0.000476 -0.008607 0.000635 11 C 0.000593 0.000319 -0.000390 -0.000059 0.007477 0.006845 12 H -0.000066 -0.000323 -0.000025 -0.000010 0.000177 -0.001292 13 H 0.000200 0.000446 -0.000073 0.000010 0.002247 0.000171 14 H -0.000006 0.000005 -0.000003 -0.000006 -0.000037 0.000665 15 C 0.016176 0.035499 -0.012031 -0.005494 0.082970 -0.083264 16 H 0.000534 -0.004397 0.000050 -0.001443 -0.007797 -0.004159 17 H 0.000185 0.003897 -0.000164 0.000522 0.013976 0.005197 18 H 0.001657 0.005825 -0.001743 -0.000511 0.002924 -0.010381 19 O 0.011294 -0.029092 -0.001417 -0.006772 0.049272 0.023152 20 O -0.011770 0.004098 0.002357 0.006755 -0.018197 -0.000362 21 O -0.000940 -0.002669 0.000603 -0.000328 0.001989 -0.000155 22 O -0.000247 -0.000597 0.000144 -0.000056 0.000682 0.000593 23 H 0.000002 0.000123 0.000008 0.000017 -0.000103 0.000289 7 8 9 10 11 12 1 H -0.004960 0.001022 0.008428 -0.001198 0.000593 -0.000066 2 C -0.011651 0.005017 0.005986 0.005213 0.000319 -0.000323 3 H 0.002508 -0.000178 -0.003435 0.000473 -0.000390 -0.000025 4 H 0.000577 0.000821 -0.001346 0.000476 -0.000059 -0.000010 5 C -0.087432 -0.004589 -0.009357 -0.008607 0.007477 0.000177 6 C 0.043260 -0.003515 -0.031223 0.000635 0.006845 -0.001292 7 H 0.042570 0.001251 0.014960 0.013103 -0.018447 -0.001023 8 H 0.001251 0.011274 -0.002897 -0.004674 0.006215 -0.000064 9 C 0.014960 -0.002897 0.035612 -0.002753 -0.019163 0.001791 10 H 0.013103 -0.004674 -0.002753 0.005618 -0.006566 0.001386 11 C -0.018447 0.006215 -0.019163 -0.006566 0.018691 -0.000994 12 H -0.001023 -0.000064 0.001791 0.001386 -0.000994 -0.000314 13 H -0.003187 0.000908 -0.004506 -0.001544 0.004639 0.000374 14 H 0.000167 0.000175 0.000781 0.000038 -0.001638 0.000013 15 C 0.004969 -0.010118 0.002907 -0.003589 0.001064 0.000411 16 H -0.003003 -0.001063 0.000719 -0.000058 0.000051 0.000008 17 H 0.003634 0.000832 -0.001398 -0.000316 0.000222 0.000061 18 H -0.000170 -0.001173 0.000681 -0.000079 0.000029 0.000023 19 O 0.007849 0.003310 0.007902 -0.001511 0.000969 -0.000017 20 O -0.000618 -0.001300 -0.003528 0.001981 -0.000478 -0.000061 21 O -0.001819 0.000004 0.000277 0.001189 0.000988 -0.000161 22 O 0.000306 -0.000614 0.000101 0.000453 -0.000455 -0.000037 23 H 0.000232 -0.000199 -0.000050 0.000026 -0.000304 0.000018 13 14 15 16 17 18 1 H 0.000200 -0.000006 0.016176 0.000534 0.000185 0.001657 2 C 0.000446 0.000005 0.035499 -0.004397 0.003897 0.005825 3 H -0.000073 -0.000003 -0.012031 0.000050 -0.000164 -0.001743 4 H 0.000010 -0.000006 -0.005494 -0.001443 0.000522 -0.000511 5 C 0.002247 -0.000037 0.082970 -0.007797 0.013976 0.002924 6 C 0.000171 0.000665 -0.083264 -0.004159 0.005197 -0.010381 7 H -0.003187 0.000167 0.004969 -0.003003 0.003634 -0.000170 8 H 0.000908 0.000175 -0.010118 -0.001063 0.000832 -0.001173 9 C -0.004506 0.000781 0.002907 0.000719 -0.001398 0.000681 10 H -0.001544 0.000038 -0.003589 -0.000058 -0.000316 -0.000079 11 C 0.004639 -0.001638 0.001064 0.000051 0.000222 0.000029 12 H 0.000374 0.000013 0.000411 0.000008 0.000061 0.000023 13 H 0.000667 -0.000315 -0.000343 0.000040 -0.000032 -0.000024 14 H -0.000315 0.000052 0.000009 -0.000011 -0.000003 0.000007 15 C -0.000343 0.000009 0.012032 0.018422 -0.022822 0.003044 16 H 0.000040 -0.000011 0.018422 -0.001307 0.000508 0.002953 17 H -0.000032 -0.000003 -0.022822 0.000508 0.000796 -0.002921 18 H -0.000024 0.000007 0.003044 0.002953 -0.002921 -0.000733 19 O 0.000127 -0.000049 -0.057591 -0.000003 0.000713 -0.007928 20 O -0.000033 0.000005 0.014294 0.001498 -0.003658 0.005616 21 O 0.000422 0.000032 0.001775 0.000070 0.000119 0.000092 22 O 0.000004 0.000063 0.000130 -0.000008 0.000014 0.000012 23 H -0.000150 0.000030 -0.000068 -0.000004 -0.000007 -0.000006 19 20 21 22 23 1 H 0.011294 -0.011770 -0.000940 -0.000247 0.000002 2 C -0.029092 0.004098 -0.002669 -0.000597 0.000123 3 H -0.001417 0.002357 0.000603 0.000144 0.000008 4 H -0.006772 0.006755 -0.000328 -0.000056 0.000017 5 C 0.049272 -0.018197 0.001989 0.000682 -0.000103 6 C 0.023152 -0.000362 -0.000155 0.000593 0.000289 7 H 0.007849 -0.000618 -0.001819 0.000306 0.000232 8 H 0.003310 -0.001300 0.000004 -0.000614 -0.000199 9 C 0.007902 -0.003528 0.000277 0.000101 -0.000050 10 H -0.001511 0.001981 0.001189 0.000453 0.000026 11 C 0.000969 -0.000478 0.000988 -0.000455 -0.000304 12 H -0.000017 -0.000061 -0.000161 -0.000037 0.000018 13 H 0.000127 -0.000033 0.000422 0.000004 -0.000150 14 H -0.000049 0.000005 0.000032 0.000063 0.000030 15 C -0.057591 0.014294 0.001775 0.000130 -0.000068 16 H -0.000003 0.001498 0.000070 -0.000008 -0.000004 17 H 0.000713 -0.003658 0.000119 0.000014 -0.000007 18 H -0.007928 0.005616 0.000092 0.000012 -0.000006 19 O 0.466431 -0.176055 -0.000873 -0.000113 0.000002 20 O -0.176055 0.890335 -0.000105 -0.000017 0.000010 21 O -0.000873 -0.000105 -0.000121 -0.000325 -0.000029 22 O -0.000113 -0.000017 -0.000325 -0.000042 0.000137 23 H 0.000002 0.000010 -0.000029 0.000137 0.000042 Mulliken charges and spin densities: 1 2 1 H 0.268145 -0.000191 2 C -1.372768 0.001594 3 H 0.305748 0.000722 4 H 0.236077 -0.002238 5 C 1.977294 -0.014346 6 C -0.599748 0.014160 7 H 0.390916 0.003079 8 H 0.456454 0.000446 9 C 0.803608 0.000490 10 H 0.461784 -0.000304 11 C -1.389488 -0.000393 12 H 0.202349 -0.000124 13 H 0.286592 0.000047 14 H 0.251013 -0.000025 15 C -1.565645 -0.001617 16 H 0.246456 0.001600 17 H 0.206157 -0.000645 18 H 0.301699 -0.002804 19 O -0.299786 0.289602 20 O -0.468874 0.710768 21 O -0.533680 0.000035 22 O -0.295285 0.000129 23 H 0.130982 0.000015 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.562799 -0.000112 5 C 1.977294 -0.014346 6 C 0.247622 0.017685 9 C 1.265393 0.000185 11 C -0.649534 -0.000495 15 C -0.811333 -0.003466 19 O -0.299786 0.289602 20 O -0.468874 0.710768 21 O -0.533680 0.000035 22 O -0.164302 0.000145 Electronic spatial extent (au): = 1718.7008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7515 Y= 0.1170 Z= 1.9137 Tot= 3.3536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8077 YY= -62.3120 ZZ= -61.8268 XY= -5.1301 XZ= -3.1407 YZ= -0.6120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5078 YY= -0.9965 ZZ= -0.5113 XY= -5.1301 XZ= -3.1407 YZ= -0.6120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.9594 YYY= -1.0528 ZZZ= -5.9208 XYY= 3.0025 XXY= 14.2059 XXZ= 7.0898 XZZ= 0.1349 YZZ= -0.0367 YYZ= -0.0548 XYZ= 4.5298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1251.2809 YYYY= -452.5811 ZZZZ= -320.0731 XXXY= 44.1858 XXXZ= -24.9957 YYYX= 20.0488 YYYZ= 2.0252 ZZZX= 6.9796 ZZZY= 3.8761 XXYY= -309.2081 XXZZ= -294.8451 YYZZ= -126.8156 XXYZ= -7.7700 YYXZ= -3.4837 ZZXY= 5.8922 N-N= 6.040998079130D+02 E-N=-2.466241998502D+03 KE= 5.340868896377D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00026 -1.15557 -0.41234 -0.38546 2 C(13) 0.00252 2.83028 1.00991 0.94408 3 H(1) -0.00045 -1.99200 -0.71079 -0.66446 4 H(1) -0.00005 -0.20462 -0.07301 -0.06825 5 C(13) -0.00921 -10.34895 -3.69276 -3.45204 6 C(13) -0.00099 -1.11373 -0.39741 -0.37150 7 H(1) -0.00011 -0.48683 -0.17371 -0.16239 8 H(1) -0.00040 -1.77503 -0.63338 -0.59209 9 C(13) 0.00026 0.28883 0.10306 0.09634 10 H(1) 0.00011 0.50032 0.17853 0.16689 11 C(13) 0.00006 0.06607 0.02358 0.02204 12 H(1) 0.00000 -0.00173 -0.00062 -0.00058 13 H(1) 0.00003 0.15015 0.05358 0.05009 14 H(1) 0.00001 0.02825 0.01008 0.00942 15 C(13) 0.00346 3.88775 1.38725 1.29681 16 H(1) -0.00033 -1.48692 -0.53057 -0.49598 17 H(1) -0.00022 -1.00385 -0.35820 -0.33485 18 H(1) -0.00018 -0.78688 -0.28078 -0.26247 19 O(17) 0.03967 -24.04587 -8.58017 -8.02084 20 O(17) 0.04009 -24.29987 -8.67080 -8.10557 21 O(17) 0.00042 -0.25417 -0.09069 -0.08478 22 O(17) -0.00007 0.04262 0.01521 0.01422 23 H(1) 0.00000 -0.02174 -0.00776 -0.00725 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001029 0.002670 -0.003700 2 Atom -0.008618 0.015966 -0.007347 3 Atom -0.001007 0.003762 -0.002755 4 Atom -0.005069 0.012920 -0.007851 5 Atom -0.001489 0.002915 -0.001426 6 Atom 0.004367 -0.003671 -0.000696 7 Atom 0.003166 -0.004983 0.001817 8 Atom 0.001653 -0.001594 -0.000058 9 Atom 0.005953 -0.003562 -0.002392 10 Atom 0.009694 -0.005177 -0.004518 11 Atom 0.002406 -0.001281 -0.001125 12 Atom 0.001916 -0.000823 -0.001094 13 Atom 0.001444 -0.000897 -0.000547 14 Atom 0.001680 -0.000808 -0.000873 15 Atom 0.000678 -0.005085 0.004407 16 Atom -0.002323 0.000969 0.001354 17 Atom -0.005242 -0.004409 0.009652 18 Atom -0.005777 0.001416 0.004361 19 Atom -0.372587 -0.587191 0.959777 20 Atom -0.647306 -1.094819 1.742125 21 Atom 0.003048 -0.001386 -0.001662 22 Atom 0.001268 -0.000267 -0.001001 23 Atom 0.001055 -0.000434 -0.000621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007271 -0.003328 -0.003695 2 Atom 0.004442 0.003189 -0.009643 3 Atom 0.003909 0.001246 0.001283 4 Atom 0.003942 0.000482 -0.000748 5 Atom 0.007917 0.006217 0.007683 6 Atom 0.003486 0.005983 0.001449 7 Atom -0.000701 0.007131 -0.000699 8 Atom 0.002017 0.002968 0.001376 9 Atom 0.001043 0.002115 0.000619 10 Atom -0.001308 -0.002004 0.000308 11 Atom -0.000666 0.000882 -0.000204 12 Atom -0.001403 0.001006 -0.000453 13 Atom -0.000134 0.000896 -0.000058 14 Atom -0.000464 0.000119 -0.000026 15 Atom -0.006902 -0.009078 0.014352 16 Atom 0.001448 0.001282 0.004825 17 Atom 0.000191 0.000247 0.002669 18 Atom -0.002990 -0.001695 0.011147 19 Atom 0.346843 -0.925868 -0.589650 20 Atom 0.583216 -1.693805 -1.113412 21 Atom 0.001684 -0.000717 -0.000176 22 Atom 0.001236 0.000631 0.000510 23 Atom 0.000579 0.000189 0.000072 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.919 -1.042 -0.974 0.7755 -0.5878 0.2306 1 H(1) Bbb -0.0054 -2.877 -1.027 -0.960 0.0272 0.3961 0.9178 Bcc 0.0109 5.797 2.068 1.934 0.6308 0.7054 -0.3231 Baa -0.0145 -1.941 -0.693 -0.648 -0.6282 0.3169 0.7106 2 C(13) Bbb -0.0053 -0.713 -0.255 -0.238 0.7701 0.1229 0.6260 Bcc 0.0198 2.655 0.947 0.886 0.1110 0.9405 -0.3212 Baa -0.0036 -1.920 -0.685 -0.640 0.7126 -0.2652 -0.6495 3 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 0.5034 -0.4515 0.7367 Bcc 0.0063 3.355 1.197 1.119 0.4886 0.8519 0.1882 Baa -0.0081 -4.296 -1.533 -1.433 -0.2667 0.0844 0.9601 4 H(1) Bbb -0.0057 -3.049 -1.088 -1.017 0.9419 -0.1881 0.2782 Bcc 0.0138 7.344 2.621 2.450 0.2041 0.9785 -0.0293 Baa -0.0077 -1.036 -0.370 -0.345 0.8118 -0.2109 -0.5446 5 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 -0.2595 0.7051 -0.6599 Bcc 0.0149 2.000 0.714 0.667 0.5232 0.6770 0.5176 Baa -0.0054 -0.723 -0.258 -0.241 -0.5391 0.6971 0.4726 6 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 -0.2329 -0.6627 0.7118 Bcc 0.0094 1.260 0.449 0.420 0.8094 0.2737 0.5196 Baa -0.0051 -2.697 -0.962 -0.900 -0.0286 0.9910 0.1305 7 H(1) Bbb -0.0047 -2.490 -0.888 -0.830 -0.6744 -0.1155 0.7293 Bcc 0.0097 5.187 1.851 1.730 0.7378 -0.0671 0.6716 Baa -0.0026 -1.368 -0.488 -0.456 -0.4816 0.8716 0.0918 8 H(1) Bbb -0.0023 -1.201 -0.428 -0.401 -0.4531 -0.3373 0.8252 Bcc 0.0048 2.569 0.917 0.857 0.7502 0.3558 0.5574 Baa -0.0038 -0.514 -0.183 -0.171 -0.0185 0.9280 -0.3720 9 C(13) Bbb -0.0028 -0.370 -0.132 -0.124 -0.2604 0.3548 0.8980 Bcc 0.0066 0.884 0.316 0.295 0.9653 0.1135 0.2351 Baa -0.0053 -2.840 -1.014 -0.947 0.0524 0.9694 -0.2400 10 H(1) Bbb -0.0048 -2.542 -0.907 -0.848 0.1540 0.2296 0.9610 Bcc 0.0101 5.383 1.921 1.796 0.9867 -0.0873 -0.1372 Baa -0.0014 -0.191 -0.068 -0.064 0.0456 0.8822 0.4687 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.2812 -0.4389 0.8534 Bcc 0.0027 0.367 0.131 0.122 0.9586 -0.1707 0.2280 Baa -0.0014 -0.766 -0.273 -0.256 0.1350 0.7700 0.6236 12 H(1) Bbb -0.0014 -0.738 -0.263 -0.246 -0.4430 -0.5161 0.7331 Bcc 0.0028 1.504 0.537 0.502 0.8863 -0.3752 0.2715 Baa -0.0009 -0.484 -0.173 -0.161 -0.0763 0.9371 0.3407 13 H(1) Bbb -0.0009 -0.474 -0.169 -0.158 -0.3536 -0.3449 0.8695 Bcc 0.0018 0.958 0.342 0.320 0.9323 -0.0542 0.3577 Baa -0.0009 -0.476 -0.170 -0.159 0.1559 0.9416 0.2985 14 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 -0.0963 -0.2863 0.9533 Bcc 0.0018 0.944 0.337 0.315 0.9831 -0.1773 0.0460 Baa -0.0155 -2.075 -0.740 -0.692 0.0234 0.8155 -0.5783 15 C(13) Bbb -0.0057 -0.761 -0.272 -0.254 0.8732 0.2651 0.4091 Bcc 0.0211 2.836 1.012 0.946 -0.4869 0.5146 0.7058 Baa -0.0037 -1.970 -0.703 -0.657 -0.1564 0.7334 -0.6616 16 H(1) Bbb -0.0027 -1.453 -0.519 -0.485 0.9639 -0.0328 -0.2642 Bcc 0.0064 3.423 1.221 1.142 0.2155 0.6790 0.7018 Baa -0.0053 -2.827 -1.009 -0.943 0.9413 -0.3348 0.0442 17 H(1) Bbb -0.0048 -2.586 -0.923 -0.863 0.3372 0.9248 -0.1760 Bcc 0.0101 5.414 1.932 1.806 0.0180 0.1806 0.9834 Baa -0.0088 -4.720 -1.684 -1.574 0.3971 0.7258 -0.5617 18 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 0.9042 -0.2045 0.3750 Bcc 0.0146 7.816 2.789 2.607 -0.1573 0.6568 0.7375 Baa -0.8674 62.766 22.396 20.936 0.8460 -0.4520 0.2828 19 O(17) Bbb -0.7760 56.148 20.035 18.729 0.3009 0.8426 0.4467 Bcc 1.6434 -118.914 -42.431 -39.665 -0.4402 -0.2928 0.8488 Baa -1.5259 110.415 39.399 36.830 0.8971 -0.1065 0.4287 20 O(17) Bbb -1.4795 107.058 38.201 35.711 -0.0353 0.9501 0.3098 Bcc 3.0055 -217.473 -77.600 -72.541 -0.4403 -0.2931 0.8487 Baa -0.0020 0.143 0.051 0.048 -0.3411 0.8971 -0.2810 21 O(17) Bbb -0.0017 0.126 0.045 0.042 0.0332 0.3102 0.9501 Bcc 0.0037 -0.269 -0.096 -0.090 0.9394 0.3147 -0.1356 Baa -0.0013 0.091 0.033 0.030 0.0023 -0.4584 0.8887 22 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.5399 0.7475 0.3870 Bcc 0.0022 -0.156 -0.056 -0.052 0.8417 0.4807 0.2457 Baa -0.0006 -0.345 -0.123 -0.115 0.0572 -0.4580 0.8871 23 H(1) Bbb -0.0006 -0.336 -0.120 -0.112 -0.3350 0.8283 0.4492 Bcc 0.0013 0.681 0.243 0.227 0.9405 0.3229 0.1060 --------------------------------------------------------------------------------- 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\H,-0.487743 6687,1.1451757724,-1.5540569372\C,-1.0506921072,1.3945809242,-0.658264 5304\H,-0.5457962537,2.2265593251,-0.1690794878\H,-2.0545962117,1.7039 182257,-0.9414481287\C,-1.1219120229,0.2190676777,0.2993566825\C,0.230 5798396,-0.277012117,0.8020127627\H,0.0507834498,-1.1735614478,1.39849 45819\H,0.6438795812,0.4707350352,1.4793401011\C,1.2840103371,-0.60914 54692,-0.2520424613\H,0.8077515353,-1.065073007,-1.1227902072\C,2.3524 766255,-1.5457932324,0.2858883135\H,1.9128849954,-2.5119604847,0.53096 96164\H,2.8067716483,-1.1415121625,1.1905728262\H,3.1294642312,-1.7036 918288,-0.4616619529\C,-2.0551076611,0.5005236792,1.4650312713\H,-1.68 6222649,1.3586039448,2.0261511674\H,-2.1111976524,-0.3561330517,2.1364 444204\H,-3.0544424318,0.7283232838,1.0993574767\O,-1.6508588514,-0.95 87646395,-0.4305225736\O,-2.8170063834,-0.7579910517,-0.9620472128\O,1 .8563897685,0.5604137611,-0.8402104875\O,2.5074297831,1.3249975464,0.1 725182415\H,3.4331840983,1.1720843167,-0.0389114824\\Version=EM64L-G09 RevD.01\State=2-A\HF=-537.1854481\S2=0.754628\S2-1=0.\S2A=0.750014\RMS D=2.034e-09\RMSF=7.037e-06\Dipole=1.0820741,0.0384902,0.7539645\Quadru pole=1.2025487,-0.7983956,-0.4041531,-3.7323626,-2.4264498,-0.4903079\ PG=C01 [X(C6H13O4)]\\@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 4 days 6 hours 3 minutes 37.3 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 23:00:31 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: "24-mhp-avtz-17ooh-p035.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.4877436687,1.1451757724,-1.5540569372 C,0,-1.0506921072,1.3945809242,-0.6582645304 H,0,-0.5457962537,2.2265593251,-0.1690794878 H,0,-2.0545962117,1.7039182257,-0.9414481287 C,0,-1.1219120229,0.2190676777,0.2993566825 C,0,0.2305798396,-0.277012117,0.8020127627 H,0,0.0507834498,-1.1735614478,1.3984945819 H,0,0.6438795812,0.4707350352,1.4793401011 C,0,1.2840103371,-0.6091454692,-0.2520424613 H,0,0.8077515353,-1.065073007,-1.1227902072 C,0,2.3524766255,-1.5457932324,0.2858883135 H,0,1.9128849954,-2.5119604847,0.5309696164 H,0,2.8067716483,-1.1415121625,1.1905728262 H,0,3.1294642312,-1.7036918288,-0.4616619529 C,0,-2.0551076611,0.5005236792,1.4650312713 H,0,-1.686222649,1.3586039448,2.0261511674 H,0,-2.1111976524,-0.3561330517,2.1364444204 H,0,-3.0544424318,0.7283232838,1.0993574767 O,0,-1.6508588514,-0.9587646395,-0.4305225736 O,0,-2.8170063834,-0.7579910517,-0.9620472128 O,0,1.8563897685,0.5604137611,-0.8402104875 O,0,2.5074297831,1.3249975464,0.1725182415 H,0,3.4331840983,1.1720843167,-0.0389114824 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5179 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5258 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5195 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4832 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5268 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5193 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4288 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2972 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4262 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7766 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1843 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.5017 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.1134 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.2657 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9445 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.7116 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6758 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.7402 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.6031 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.7121 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.7936 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5183 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.524 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.0583 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6316 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.1904 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.4535 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8978 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.0182 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.4907 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.3649 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 100.8478 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.6334 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.0375 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.9951 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3576 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0821 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.2726 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0212 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.4518 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.0151 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1798 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6131 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6076 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.9221 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5364 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 109.2318 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.4225 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.5614 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -172.5867 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -53.7643 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -58.4709 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 68.381 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -172.7966 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -178.1953 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -51.3433 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 67.4791 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -174.6808 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 70.3394 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -52.7544 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 57.9193 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -57.0605 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 179.8457 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -56.8823 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -171.8621 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 65.044 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.0698 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.043 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.2926 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 67.9817 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -51.9054 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.6559 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.5466 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.6594 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.0911 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -57.6561 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.5993 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 63.5764 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -37.055 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -158.8412 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 74.4437 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 84.5215 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -37.2646 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -163.9797 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -160.185 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 78.0288 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -48.6863 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 64.9148 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -54.6782 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -175.6589 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -57.1763 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -176.7693 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 62.25 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -167.9082 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 72.4988 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -48.4819 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 61.3782 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 178.4045 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -65.5427 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 107.6559 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.487744 1.145176 -1.554057 2 6 0 -1.050692 1.394581 -0.658265 3 1 0 -0.545796 2.226559 -0.169079 4 1 0 -2.054596 1.703918 -0.941448 5 6 0 -1.121912 0.219068 0.299357 6 6 0 0.230580 -0.277012 0.802013 7 1 0 0.050783 -1.173561 1.398495 8 1 0 0.643880 0.470735 1.479340 9 6 0 1.284010 -0.609145 -0.252042 10 1 0 0.807752 -1.065073 -1.122790 11 6 0 2.352477 -1.545793 0.285888 12 1 0 1.912885 -2.511960 0.530970 13 1 0 2.806772 -1.141512 1.190573 14 1 0 3.129464 -1.703692 -0.461662 15 6 0 -2.055108 0.500524 1.465031 16 1 0 -1.686223 1.358604 2.026151 17 1 0 -2.111198 -0.356133 2.136444 18 1 0 -3.054442 0.728323 1.099357 19 8 0 -1.650859 -0.958765 -0.430523 20 8 0 -2.817006 -0.757991 -0.962047 21 8 0 1.856390 0.560414 -0.840210 22 8 0 2.507430 1.324998 0.172518 23 1 0 3.433184 1.172084 -0.038911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086995 0.000000 3 H 1.758102 1.089224 0.000000 4 H 1.772712 1.087983 1.773749 0.000000 5 C 2.166792 1.517874 2.140412 2.148087 0.000000 6 C 2.844235 2.562868 2.795291 3.490812 1.525776 7 H 3.792639 3.469706 3.791308 4.264721 2.126672 8 H 3.307104 2.880003 2.686175 3.829194 2.138625 9 C 2.812827 3.103348 3.375840 4.119689 2.603544 10 H 2.597980 3.117610 3.684630 3.986632 2.719397 11 C 4.323605 4.595518 4.778873 5.611530 3.896959 12 H 4.846132 5.045605 5.384120 5.973488 4.089273 13 H 4.859605 4.972926 4.942901 6.022864 4.252058 14 H 4.732184 5.206885 5.388879 6.222257 4.727616 15 C 3.462239 2.513280 2.815588 2.690595 1.519496 16 H 3.781507 2.758855 2.621632 3.010247 2.144483 17 H 4.302247 3.464112 3.799503 3.704111 2.164355 18 H 3.715147 2.747390 3.185428 2.473129 2.152677 19 O 2.653626 2.439324 3.381687 2.741155 1.483171 20 O 3.065613 2.801021 3.833371 2.577342 2.327902 21 O 2.519223 3.029862 2.999493 4.075986 3.207088 22 O 3.461858 3.654487 3.201826 4.711325 3.796221 23 H 4.203578 4.531914 4.118391 5.586873 4.666001 6 7 8 9 10 6 C 0.000000 7 H 1.091750 0.000000 8 H 1.090282 1.749860 0.000000 9 C 1.526781 2.136279 2.138596 0.000000 10 H 2.158479 2.634701 3.025994 1.092197 0.000000 11 C 2.525596 2.583455 2.900003 1.519309 2.145144 12 H 2.810446 2.451802 3.377315 2.151580 2.459619 13 H 2.745014 2.764006 2.713085 2.164106 3.058361 14 H 3.469268 3.635862 3.830633 2.155846 2.497053 15 C 2.503702 2.691053 2.699190 3.915280 4.164598 16 H 2.801408 3.134167 2.552781 4.229006 4.691476 17 H 2.696459 2.426298 2.950584 4.158885 4.432321 18 H 3.448258 3.653639 3.726704 4.736800 4.803202 19 O 2.350264 2.507395 3.310116 2.961004 2.556423 20 O 3.554016 3.737523 4.409974 4.164685 3.641292 21 O 2.457934 3.358375 2.618881 1.428786 1.954917 22 O 2.854250 3.712267 2.431125 2.327642 3.206114 23 H 3.614375 4.359911 3.252261 2.799491 3.615600 11 12 13 14 15 11 C 0.000000 12 H 1.089397 0.000000 13 H 1.090083 1.764154 0.000000 14 H 1.089712 1.765979 1.774840 0.000000 15 C 5.000459 5.068777 5.139015 5.954032 0.000000 16 H 5.270212 5.492760 5.209200 6.225569 1.089602 17 H 4.976368 4.839254 5.069311 6.002550 1.089864 18 H 5.921833 5.957923 6.152921 6.825847 1.088246 19 O 4.109080 4.004642 4.746769 4.838117 2.426121 20 O 5.376014 5.260930 6.033883 6.041957 2.838144 21 O 2.439325 3.364938 2.814935 2.624917 4.540654 22 O 2.877204 3.899259 2.685090 3.156275 4.813221 23 H 2.942836 4.025948 2.693836 2.922508 5.730112 16 17 18 19 20 16 H 0.000000 17 H 1.770054 0.000000 18 H 1.768679 1.772373 0.000000 19 O 3.377380 2.676639 2.675228 0.000000 20 O 3.832490 3.203171 2.552429 1.297200 0.000000 21 O 4.626364 5.044034 5.282650 3.844027 4.857331 22 O 4.585172 5.292913 5.670051 4.782321 5.828868 23 H 5.523368 6.148804 6.601657 5.526425 6.606228 21 22 23 21 O 0.000000 22 O 1.426205 0.000000 23 H 1.871497 0.961824 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.473663 1.106369 -1.591988 2 6 0 -1.033782 1.384673 -0.702960 3 1 0 -0.519859 2.223375 -0.235122 4 1 0 -2.034311 1.697514 -0.994128 5 6 0 -1.117613 0.234868 0.284392 6 6 0 0.229486 -0.262803 0.799793 7 1 0 0.040064 -1.141810 1.418973 8 1 0 0.650928 0.497502 1.457850 9 6 0 1.279146 -0.633157 -0.245249 10 1 0 0.797886 -1.106018 -1.104135 11 6 0 2.337473 -1.567251 0.316632 12 1 0 1.887479 -2.522023 0.586263 13 1 0 2.796215 -1.144910 1.210761 14 1 0 3.112625 -1.752609 -0.426506 15 6 0 -2.047581 0.556117 1.442333 16 1 0 -1.669371 1.424222 1.981392 17 1 0 -2.112864 -0.282435 2.135420 18 1 0 -3.044432 0.785293 1.070787 19 8 0 -1.659354 -0.955448 -0.415223 20 8 0 -2.823319 -0.755724 -0.951902 21 8 0 1.864083 0.514720 -0.863032 22 8 0 2.523470 1.297858 0.129926 23 1 0 3.447492 1.129581 -0.077370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1538020 0.7887924 0.7294379 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 604.1156505705 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 = 604.0998079130 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: "24-mhp-avtz-17ooh-p035.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 = 0.7546 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) = -537.185448093 A.U. after 2 cycles NFock= 2 Conv=0.35D-09 -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 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 0.15831929D+03 **** Warning!!: The largest beta MO coefficient is 0.16927857D+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= 7.28D+01 1.36D+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= 8.61D+00 4.20D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.61D-01 1.58D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.56D-02 1.69D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.07D-04 1.88D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.13D-06 1.48D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.20D-08 1.15D-05. 45 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.09D-10 8.44D-07. 3 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.84D-12 8.17D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.51D-14 9.90D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.72D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 536 with 72 vectors. Isotropic polarizability for W= 0.000000 94.03 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 -- -19.36407 -19.31753 -19.31667 -19.31487 -10.36121 Alpha occ. eigenvalues -- -10.35118 -10.29524 -10.28619 -10.28364 -10.27596 Alpha occ. eigenvalues -- -1.30049 -1.24184 -1.02787 -0.99034 -0.88801 Alpha occ. eigenvalues -- -0.86699 -0.80129 -0.80036 -0.70819 -0.67465 Alpha occ. eigenvalues -- -0.62345 -0.60595 -0.59851 -0.58505 -0.57661 Alpha occ. eigenvalues -- -0.55604 -0.53367 -0.52102 -0.50310 -0.48861 Alpha occ. eigenvalues -- -0.47970 -0.47525 -0.47348 -0.46657 -0.44187 Alpha occ. eigenvalues -- -0.43915 -0.42189 -0.39370 -0.36149 -0.35782 Alpha occ. eigenvalues -- -0.35503 Alpha virt. eigenvalues -- 0.02555 0.03406 0.03815 0.04039 0.05218 Alpha virt. eigenvalues -- 0.05389 0.05503 0.05966 0.06668 0.07582 Alpha virt. eigenvalues -- 0.07714 0.08071 0.08471 0.09607 0.10062 Alpha virt. eigenvalues -- 0.10634 0.11385 0.11983 0.12139 0.12636 Alpha virt. eigenvalues -- 0.12702 0.13227 0.13408 0.13821 0.14105 Alpha virt. eigenvalues -- 0.14633 0.14684 0.15357 0.15598 0.16245 Alpha virt. eigenvalues -- 0.16849 0.17393 0.17613 0.18278 0.18417 Alpha virt. eigenvalues -- 0.18707 0.19701 0.20192 0.20416 0.20577 Alpha virt. eigenvalues -- 0.21196 0.21717 0.22188 0.22699 0.23208 Alpha virt. eigenvalues -- 0.23799 0.24251 0.24358 0.24755 0.25193 Alpha virt. eigenvalues -- 0.25969 0.25996 0.26536 0.27199 0.27832 Alpha virt. eigenvalues -- 0.28093 0.28475 0.29240 0.29538 0.29670 Alpha virt. eigenvalues -- 0.30623 0.30829 0.31215 0.31563 0.32290 Alpha virt. eigenvalues -- 0.32721 0.33114 0.33986 0.34095 0.34975 Alpha virt. eigenvalues -- 0.35175 0.35867 0.36332 0.36388 0.36713 Alpha virt. eigenvalues -- 0.37324 0.37535 0.38193 0.38427 0.38464 Alpha virt. eigenvalues -- 0.39182 0.39470 0.39982 0.40325 0.40709 Alpha virt. eigenvalues -- 0.41074 0.41429 0.41481 0.42159 0.42622 Alpha virt. eigenvalues -- 0.42765 0.43595 0.43897 0.44232 0.45038 Alpha virt. eigenvalues -- 0.45175 0.45668 0.46192 0.47169 0.47411 Alpha virt. eigenvalues -- 0.47606 0.47857 0.48484 0.48903 0.49274 Alpha virt. eigenvalues -- 0.49455 0.49995 0.50145 0.51131 0.51675 Alpha virt. eigenvalues -- 0.52312 0.52484 0.52909 0.53925 0.54232 Alpha virt. eigenvalues -- 0.54577 0.54709 0.55189 0.55717 0.56275 Alpha virt. eigenvalues -- 0.56432 0.57068 0.57466 0.57977 0.59000 Alpha virt. eigenvalues -- 0.60223 0.60803 0.60834 0.61004 0.61786 Alpha virt. eigenvalues -- 0.62298 0.62739 0.64300 0.64589 0.64871 Alpha virt. eigenvalues -- 0.65372 0.65981 0.66344 0.67318 0.68663 Alpha virt. eigenvalues -- 0.69329 0.69638 0.69871 0.70475 0.71454 Alpha virt. eigenvalues -- 0.71860 0.72987 0.73665 0.73992 0.74365 Alpha virt. eigenvalues -- 0.74762 0.75963 0.77077 0.77285 0.78134 Alpha virt. eigenvalues -- 0.78414 0.78947 0.79594 0.79784 0.80498 Alpha virt. eigenvalues -- 0.80986 0.81544 0.81912 0.82533 0.83588 Alpha virt. eigenvalues -- 0.83644 0.84466 0.85028 0.85398 0.86003 Alpha virt. eigenvalues -- 0.86720 0.86808 0.88080 0.88415 0.88806 Alpha virt. eigenvalues -- 0.89585 0.90078 0.90223 0.91169 0.91461 Alpha virt. eigenvalues -- 0.91795 0.92431 0.92701 0.93163 0.93718 Alpha virt. eigenvalues -- 0.94091 0.94235 0.95526 0.96205 0.96240 Alpha virt. eigenvalues -- 0.97141 0.97504 0.98359 0.98881 1.00004 Alpha virt. eigenvalues -- 1.00781 1.00959 1.01626 1.01827 1.03120 Alpha virt. eigenvalues -- 1.03315 1.03558 1.04313 1.04799 1.05539 Alpha virt. eigenvalues -- 1.05743 1.06557 1.07111 1.08012 1.08090 Alpha virt. eigenvalues -- 1.08882 1.09000 1.09749 1.10754 1.10968 Alpha virt. eigenvalues -- 1.11386 1.12332 1.13240 1.13689 1.14202 Alpha virt. eigenvalues -- 1.14807 1.15270 1.15924 1.16361 1.17011 Alpha virt. eigenvalues -- 1.18184 1.18720 1.19256 1.20802 1.20926 Alpha virt. eigenvalues -- 1.21589 1.21861 1.23387 1.24219 1.24337 Alpha virt. eigenvalues -- 1.25051 1.25952 1.26457 1.27347 1.27866 Alpha virt. eigenvalues -- 1.28887 1.29929 1.30915 1.31545 1.32462 Alpha virt. eigenvalues -- 1.33129 1.33541 1.34241 1.34837 1.34877 Alpha virt. eigenvalues -- 1.35664 1.36653 1.36922 1.37735 1.38193 Alpha virt. eigenvalues -- 1.38880 1.40543 1.40861 1.41297 1.42172 Alpha virt. eigenvalues -- 1.43489 1.43786 1.44054 1.45038 1.45812 Alpha virt. eigenvalues -- 1.46261 1.46441 1.47410 1.48142 1.48755 Alpha virt. eigenvalues -- 1.49138 1.50141 1.50768 1.51963 1.52767 Alpha virt. eigenvalues -- 1.53797 1.54017 1.54493 1.55090 1.56343 Alpha virt. eigenvalues -- 1.56723 1.57671 1.58188 1.59022 1.59249 Alpha virt. eigenvalues -- 1.60525 1.60752 1.61335 1.61647 1.62371 Alpha virt. eigenvalues -- 1.62786 1.63252 1.64046 1.64832 1.65027 Alpha virt. eigenvalues -- 1.65991 1.67232 1.67419 1.68195 1.68389 Alpha virt. eigenvalues -- 1.68921 1.69947 1.70626 1.71998 1.72797 Alpha virt. eigenvalues -- 1.73017 1.74049 1.74461 1.75699 1.76244 Alpha virt. eigenvalues -- 1.76625 1.77024 1.77315 1.78211 1.78560 Alpha virt. eigenvalues -- 1.79496 1.80571 1.80697 1.81575 1.83052 Alpha virt. eigenvalues -- 1.83696 1.84132 1.85230 1.86366 1.86652 Alpha virt. eigenvalues -- 1.87494 1.88280 1.89395 1.90066 1.90326 Alpha virt. eigenvalues -- 1.90897 1.91250 1.92410 1.93725 1.94053 Alpha virt. eigenvalues -- 1.95573 1.95942 1.96311 1.97410 1.98000 Alpha virt. eigenvalues -- 1.98582 2.00205 2.00656 2.01442 2.01773 Alpha virt. eigenvalues -- 2.03317 2.03744 2.05607 2.06540 2.07981 Alpha virt. eigenvalues -- 2.08256 2.09386 2.10085 2.11142 2.11907 Alpha virt. eigenvalues -- 2.12146 2.13512 2.13852 2.15051 2.15377 Alpha virt. eigenvalues -- 2.17069 2.18085 2.18892 2.19460 2.20585 Alpha virt. eigenvalues -- 2.21325 2.21462 2.21970 2.22682 2.24501 Alpha virt. eigenvalues -- 2.25042 2.25573 2.26824 2.27108 2.28647 Alpha virt. eigenvalues -- 2.29907 2.31229 2.31884 2.32378 2.32974 Alpha virt. eigenvalues -- 2.34731 2.35618 2.36074 2.36886 2.38188 Alpha virt. eigenvalues -- 2.38662 2.40553 2.41223 2.42981 2.44164 Alpha virt. eigenvalues -- 2.45935 2.47078 2.47986 2.49701 2.50887 Alpha virt. eigenvalues -- 2.51627 2.52061 2.53694 2.56094 2.56259 Alpha virt. eigenvalues -- 2.58302 2.59156 2.60936 2.61523 2.62947 Alpha virt. eigenvalues -- 2.64526 2.66316 2.68324 2.70455 2.72179 Alpha virt. eigenvalues -- 2.73282 2.73717 2.77121 2.78095 2.79479 Alpha virt. eigenvalues -- 2.80000 2.82418 2.83755 2.84620 2.88291 Alpha virt. eigenvalues -- 2.89057 2.91527 2.92969 2.96499 2.97170 Alpha virt. eigenvalues -- 2.99538 3.01108 3.01506 3.05478 3.06485 Alpha virt. eigenvalues -- 3.08190 3.09340 3.10191 3.12200 3.15716 Alpha virt. eigenvalues -- 3.17421 3.19018 3.21566 3.23478 3.24882 Alpha virt. eigenvalues -- 3.25969 3.27256 3.28784 3.29727 3.30709 Alpha virt. eigenvalues -- 3.31659 3.33899 3.35733 3.36278 3.37846 Alpha virt. eigenvalues -- 3.39473 3.41279 3.42721 3.44191 3.44320 Alpha virt. eigenvalues -- 3.45941 3.46661 3.48211 3.48977 3.50289 Alpha virt. eigenvalues -- 3.51814 3.52188 3.52279 3.54695 3.56612 Alpha virt. eigenvalues -- 3.56936 3.58524 3.59229 3.59823 3.60626 Alpha virt. eigenvalues -- 3.60852 3.62378 3.63229 3.63841 3.65805 Alpha virt. eigenvalues -- 3.67126 3.68092 3.68855 3.69438 3.71251 Alpha virt. eigenvalues -- 3.71735 3.73293 3.74176 3.74751 3.75598 Alpha virt. eigenvalues -- 3.76215 3.76607 3.77404 3.78534 3.80454 Alpha virt. eigenvalues -- 3.81817 3.84136 3.85599 3.85867 3.87236 Alpha virt. eigenvalues -- 3.87881 3.87936 3.90181 3.90723 3.92591 Alpha virt. eigenvalues -- 3.94298 3.94843 3.95720 3.97192 3.98414 Alpha virt. eigenvalues -- 3.99239 4.00729 4.00954 4.01860 4.02994 Alpha virt. eigenvalues -- 4.04074 4.05568 4.05783 4.07341 4.07922 Alpha virt. eigenvalues -- 4.09132 4.09321 4.10669 4.11379 4.12816 Alpha virt. eigenvalues -- 4.14883 4.16232 4.17208 4.17846 4.18169 Alpha virt. eigenvalues -- 4.20485 4.21376 4.23822 4.24639 4.25683 Alpha virt. eigenvalues -- 4.27707 4.28778 4.29471 4.31269 4.32231 Alpha virt. eigenvalues -- 4.34485 4.36194 4.36766 4.38068 4.38705 Alpha virt. eigenvalues -- 4.41459 4.42799 4.44415 4.45369 4.47172 Alpha virt. eigenvalues -- 4.47931 4.49460 4.49880 4.51583 4.53049 Alpha virt. eigenvalues -- 4.53809 4.54539 4.55381 4.57083 4.58149 Alpha virt. eigenvalues -- 4.58852 4.59668 4.61372 4.62006 4.63935 Alpha virt. eigenvalues -- 4.65776 4.66540 4.67782 4.69030 4.69836 Alpha virt. eigenvalues -- 4.71261 4.73265 4.73975 4.76398 4.77949 Alpha virt. eigenvalues -- 4.78471 4.78834 4.80123 4.82658 4.83102 Alpha virt. eigenvalues -- 4.84613 4.86578 4.90262 4.90823 4.92177 Alpha virt. eigenvalues -- 4.93176 4.94772 4.97218 4.98201 4.99057 Alpha virt. eigenvalues -- 5.02160 5.03655 5.04280 5.05835 5.07012 Alpha virt. eigenvalues -- 5.08297 5.09707 5.10293 5.11183 5.13132 Alpha virt. eigenvalues -- 5.14564 5.14980 5.17061 5.18449 5.20341 Alpha virt. eigenvalues -- 5.21071 5.21957 5.22295 5.22952 5.25215 Alpha virt. eigenvalues -- 5.26015 5.28135 5.28755 5.29702 5.31905 Alpha virt. eigenvalues -- 5.32425 5.33758 5.36119 5.37765 5.39469 Alpha virt. eigenvalues -- 5.41317 5.43674 5.44527 5.48489 5.51513 Alpha virt. eigenvalues -- 5.52545 5.53477 5.55276 5.56671 5.59323 Alpha virt. eigenvalues -- 5.60800 5.63306 5.65049 5.66250 5.70504 Alpha virt. eigenvalues -- 5.71726 5.75899 5.80582 5.82468 5.84717 Alpha virt. eigenvalues -- 5.86346 5.88646 5.91128 5.91787 5.93117 Alpha virt. eigenvalues -- 5.94810 5.96271 5.99276 6.00203 6.04413 Alpha virt. eigenvalues -- 6.06116 6.07403 6.07840 6.11661 6.14397 Alpha virt. eigenvalues -- 6.16506 6.22101 6.27077 6.28586 6.29037 Alpha virt. eigenvalues -- 6.30086 6.34623 6.36214 6.41460 6.44950 Alpha virt. eigenvalues -- 6.48208 6.49617 6.52088 6.52905 6.58105 Alpha virt. eigenvalues -- 6.60036 6.60800 6.64665 6.65639 6.66818 Alpha virt. eigenvalues -- 6.68210 6.69540 6.72328 6.74658 6.79121 Alpha virt. eigenvalues -- 6.79278 6.80689 6.81595 6.84031 6.85349 Alpha virt. eigenvalues -- 6.91900 6.93753 6.95580 6.98944 6.99733 Alpha virt. eigenvalues -- 7.03083 7.05803 7.08706 7.10896 7.12240 Alpha virt. eigenvalues -- 7.17317 7.21240 7.25414 7.29873 7.32139 Alpha virt. eigenvalues -- 7.35631 7.37115 7.44209 7.51581 7.52481 Alpha virt. eigenvalues -- 7.60589 7.74999 7.85357 7.85679 8.03243 Alpha virt. eigenvalues -- 8.21800 8.36475 8.43069 13.75055 15.28263 Alpha virt. eigenvalues -- 15.73785 16.01176 17.64581 17.82928 18.05307 Alpha virt. eigenvalues -- 18.36189 18.90659 19.83150 Beta occ. eigenvalues -- -19.35505 -19.31753 -19.31667 -19.29813 -10.36154 Beta occ. eigenvalues -- -10.35117 -10.29525 -10.28619 -10.28343 -10.27579 Beta occ. eigenvalues -- -1.27179 -1.24183 -1.02743 -0.96980 -0.87580 Beta occ. eigenvalues -- -0.85805 -0.80006 -0.79966 -0.70775 -0.66489 Beta occ. eigenvalues -- -0.62128 -0.60279 -0.58805 -0.56941 -0.55421 Beta occ. eigenvalues -- -0.54991 -0.52285 -0.51358 -0.49671 -0.48465 Beta occ. eigenvalues -- -0.47963 -0.47293 -0.46583 -0.45951 -0.44059 Beta occ. eigenvalues -- -0.42660 -0.42010 -0.39303 -0.35967 -0.33908 Beta virt. eigenvalues -- -0.02386 0.02556 0.03425 0.03820 0.04063 Beta virt. eigenvalues -- 0.05258 0.05391 0.05527 0.06001 0.06674 Beta virt. eigenvalues -- 0.07604 0.07747 0.08083 0.08510 0.09625 Beta virt. eigenvalues -- 0.10123 0.10642 0.11408 0.12005 0.12184 Beta virt. eigenvalues -- 0.12640 0.12740 0.13314 0.13478 0.13866 Beta virt. eigenvalues -- 0.14179 0.14671 0.14755 0.15399 0.15624 Beta virt. eigenvalues -- 0.16259 0.16900 0.17457 0.17634 0.18297 Beta virt. eigenvalues -- 0.18484 0.18857 0.19957 0.20257 0.20567 Beta virt. eigenvalues -- 0.20634 0.21260 0.21760 0.22408 0.22759 Beta virt. eigenvalues -- 0.23294 0.23856 0.24324 0.24498 0.24784 Beta virt. eigenvalues -- 0.25280 0.26107 0.26211 0.26653 0.27305 Beta virt. eigenvalues -- 0.27922 0.28195 0.28567 0.29319 0.29736 Beta virt. eigenvalues -- 0.29815 0.30649 0.30935 0.31496 0.31666 Beta virt. eigenvalues -- 0.32477 0.32760 0.33152 0.34006 0.34159 Beta virt. eigenvalues -- 0.34995 0.35219 0.35882 0.36353 0.36404 Beta virt. eigenvalues -- 0.36745 0.37351 0.37568 0.38256 0.38427 Beta virt. eigenvalues -- 0.38485 0.39215 0.39511 0.40009 0.40329 Beta virt. eigenvalues -- 0.40724 0.41084 0.41468 0.41537 0.42182 Beta virt. eigenvalues -- 0.42646 0.42821 0.43631 0.43959 0.44313 Beta virt. eigenvalues -- 0.45053 0.45191 0.45684 0.46224 0.47199 Beta virt. eigenvalues -- 0.47422 0.47670 0.47875 0.48486 0.48928 Beta virt. eigenvalues -- 0.49286 0.49461 0.50013 0.50160 0.51175 Beta virt. eigenvalues -- 0.51699 0.52365 0.52551 0.52930 0.53960 Beta virt. eigenvalues -- 0.54269 0.54602 0.54741 0.55203 0.55743 Beta virt. eigenvalues -- 0.56304 0.56453 0.57071 0.57558 0.58009 Beta virt. eigenvalues -- 0.59007 0.60232 0.60822 0.60858 0.61029 Beta virt. eigenvalues -- 0.61821 0.62357 0.62828 0.64334 0.64612 Beta virt. eigenvalues -- 0.64909 0.65380 0.66030 0.66424 0.67383 Beta virt. eigenvalues -- 0.68686 0.69371 0.69741 0.70010 0.70562 Beta virt. eigenvalues -- 0.71628 0.71900 0.73116 0.73682 0.74083 Beta virt. eigenvalues -- 0.74393 0.74805 0.76017 0.77134 0.77311 Beta virt. eigenvalues -- 0.78170 0.78595 0.78966 0.79677 0.79864 Beta virt. eigenvalues -- 0.80582 0.81105 0.81569 0.81970 0.82583 Beta virt. eigenvalues -- 0.83671 0.83932 0.84522 0.85068 0.85528 Beta virt. eigenvalues -- 0.86060 0.86797 0.86839 0.88111 0.88484 Beta virt. eigenvalues -- 0.88844 0.89606 0.90159 0.90262 0.91235 Beta virt. eigenvalues -- 0.91541 0.91828 0.92513 0.92814 0.93252 Beta virt. eigenvalues -- 0.93806 0.94173 0.94326 0.95573 0.96249 Beta virt. eigenvalues -- 0.96281 0.97194 0.97540 0.98454 0.98993 Beta virt. eigenvalues -- 1.00079 1.00821 1.00995 1.01705 1.01866 Beta virt. eigenvalues -- 1.03159 1.03333 1.03676 1.04433 1.04894 Beta virt. eigenvalues -- 1.05599 1.05868 1.06715 1.07224 1.08075 Beta virt. eigenvalues -- 1.08152 1.08994 1.09036 1.09799 1.10791 Beta virt. eigenvalues -- 1.10998 1.11442 1.12372 1.13285 1.13710 Beta virt. eigenvalues -- 1.14223 1.14850 1.15293 1.15971 1.16404 Beta virt. eigenvalues -- 1.17030 1.18201 1.18738 1.19304 1.20841 Beta virt. eigenvalues -- 1.20952 1.21639 1.21877 1.23422 1.24246 Beta virt. eigenvalues -- 1.24348 1.25092 1.25968 1.26509 1.27430 Beta virt. eigenvalues -- 1.27905 1.28945 1.29949 1.30945 1.31620 Beta virt. eigenvalues -- 1.32495 1.33164 1.33658 1.34288 1.34848 Beta virt. eigenvalues -- 1.34918 1.35695 1.36696 1.36974 1.37762 Beta virt. eigenvalues -- 1.38243 1.38933 1.40632 1.41063 1.41315 Beta virt. eigenvalues -- 1.42371 1.43585 1.43886 1.44162 1.45283 Beta virt. eigenvalues -- 1.45940 1.46357 1.46565 1.47433 1.48172 Beta virt. eigenvalues -- 1.48791 1.49217 1.50266 1.50831 1.52088 Beta virt. eigenvalues -- 1.52881 1.53917 1.54226 1.54544 1.55104 Beta virt. eigenvalues -- 1.56362 1.56843 1.57732 1.58216 1.59068 Beta virt. eigenvalues -- 1.59324 1.60567 1.60788 1.61415 1.61668 Beta virt. eigenvalues -- 1.62416 1.62833 1.63305 1.64066 1.64959 Beta virt. eigenvalues -- 1.65083 1.66058 1.67265 1.67467 1.68288 Beta virt. eigenvalues -- 1.68506 1.68973 1.70104 1.70702 1.72105 Beta virt. eigenvalues -- 1.72907 1.73156 1.74097 1.74497 1.75776 Beta virt. eigenvalues -- 1.76359 1.76711 1.77078 1.77417 1.78274 Beta virt. eigenvalues -- 1.78658 1.79549 1.80650 1.80752 1.81619 Beta virt. eigenvalues -- 1.83124 1.83764 1.84193 1.85330 1.86477 Beta virt. eigenvalues -- 1.86696 1.87596 1.88338 1.89468 1.90190 Beta virt. eigenvalues -- 1.90388 1.90958 1.91332 1.92501 1.93822 Beta virt. eigenvalues -- 1.94142 1.95688 1.96051 1.96523 1.97538 Beta virt. eigenvalues -- 1.98200 1.98627 2.00260 2.00801 2.01609 Beta virt. eigenvalues -- 2.01922 2.03567 2.03828 2.05660 2.06684 Beta virt. eigenvalues -- 2.08130 2.08536 2.09448 2.10199 2.11285 Beta virt. eigenvalues -- 2.12075 2.12518 2.13612 2.14003 2.15233 Beta virt. eigenvalues -- 2.15659 2.17482 2.18243 2.19338 2.19751 Beta virt. eigenvalues -- 2.20846 2.21498 2.21760 2.22300 2.23138 Beta virt. eigenvalues -- 2.24623 2.25336 2.25954 2.27189 2.27678 Beta virt. eigenvalues -- 2.28971 2.30110 2.31593 2.32024 2.32541 Beta virt. eigenvalues -- 2.33166 2.34918 2.35804 2.36435 2.37479 Beta virt. eigenvalues -- 2.38363 2.38910 2.40813 2.41369 2.43120 Beta virt. eigenvalues -- 2.44353 2.46212 2.47256 2.48133 2.49881 Beta virt. eigenvalues -- 2.51136 2.51909 2.52196 2.53860 2.56229 Beta virt. eigenvalues -- 2.56429 2.58558 2.59513 2.61153 2.61652 Beta virt. eigenvalues -- 2.63445 2.64789 2.66646 2.68540 2.70832 Beta virt. eigenvalues -- 2.72419 2.73619 2.73919 2.77249 2.78396 Beta virt. eigenvalues -- 2.79599 2.80318 2.82463 2.83936 2.84787 Beta virt. eigenvalues -- 2.88417 2.89180 2.91686 2.93007 2.96752 Beta virt. eigenvalues -- 2.97530 2.99751 3.01255 3.01866 3.05785 Beta virt. eigenvalues -- 3.06636 3.08306 3.09558 3.10312 3.12420 Beta virt. eigenvalues -- 3.15887 3.17509 3.19174 3.21665 3.23585 Beta virt. eigenvalues -- 3.24948 3.26274 3.27613 3.28981 3.29808 Beta virt. eigenvalues -- 3.30836 3.32561 3.34040 3.35895 3.36336 Beta virt. eigenvalues -- 3.37972 3.39589 3.41430 3.42807 3.44332 Beta virt. eigenvalues -- 3.44511 3.46107 3.46720 3.48346 3.49187 Beta virt. eigenvalues -- 3.50394 3.51862 3.52276 3.52340 3.54765 Beta virt. eigenvalues -- 3.56681 3.56979 3.58564 3.59277 3.59942 Beta virt. eigenvalues -- 3.60663 3.61010 3.62429 3.63297 3.63862 Beta virt. eigenvalues -- 3.65840 3.67177 3.68181 3.68920 3.69482 Beta virt. eigenvalues -- 3.71388 3.71767 3.73342 3.74216 3.74793 Beta virt. eigenvalues -- 3.75648 3.76296 3.76744 3.77444 3.78605 Beta virt. eigenvalues -- 3.80521 3.81834 3.84185 3.85652 3.85909 Beta virt. eigenvalues -- 3.87301 3.87956 3.88035 3.90292 3.90815 Beta virt. eigenvalues -- 3.92690 3.94324 3.94896 3.95820 3.97241 Beta virt. eigenvalues -- 3.98501 3.99272 4.00780 4.01018 4.01900 Beta virt. eigenvalues -- 4.03088 4.04108 4.05669 4.05883 4.07383 Beta virt. eigenvalues -- 4.07953 4.09157 4.09369 4.10757 4.11464 Beta virt. eigenvalues -- 4.12880 4.14908 4.16303 4.17241 4.17942 Beta virt. eigenvalues -- 4.18245 4.20523 4.21412 4.24028 4.24749 Beta virt. eigenvalues -- 4.25793 4.27773 4.28846 4.29554 4.31318 Beta virt. eigenvalues -- 4.32290 4.34523 4.36361 4.37043 4.38256 Beta virt. eigenvalues -- 4.39050 4.41530 4.42983 4.44715 4.45430 Beta virt. eigenvalues -- 4.47226 4.48047 4.49512 4.50329 4.51629 Beta virt. eigenvalues -- 4.53095 4.54032 4.54642 4.55470 4.57161 Beta virt. eigenvalues -- 4.58210 4.59414 4.59858 4.61410 4.62139 Beta virt. eigenvalues -- 4.64004 4.65953 4.66590 4.67851 4.69292 Beta virt. eigenvalues -- 4.70450 4.71606 4.73913 4.74119 4.76485 Beta virt. eigenvalues -- 4.78267 4.78880 4.79587 4.80718 4.82807 Beta virt. eigenvalues -- 4.83349 4.84819 4.86675 4.90626 4.90962 Beta virt. eigenvalues -- 4.92323 4.93335 4.95134 4.97653 4.98318 Beta virt. eigenvalues -- 4.99158 5.02199 5.03779 5.04298 5.05921 Beta virt. eigenvalues -- 5.07122 5.08336 5.09765 5.10359 5.11216 Beta virt. eigenvalues -- 5.13215 5.14641 5.15015 5.17116 5.18482 Beta virt. eigenvalues -- 5.20429 5.21123 5.21982 5.22359 5.23053 Beta virt. eigenvalues -- 5.25339 5.26084 5.28202 5.28809 5.29785 Beta virt. eigenvalues -- 5.31964 5.32448 5.33843 5.36189 5.37837 Beta virt. eigenvalues -- 5.39561 5.41365 5.43736 5.44575 5.48520 Beta virt. eigenvalues -- 5.51538 5.52602 5.53515 5.55335 5.56759 Beta virt. eigenvalues -- 5.59397 5.60836 5.63362 5.65094 5.66301 Beta virt. eigenvalues -- 5.70536 5.71827 5.76081 5.81312 5.82549 Beta virt. eigenvalues -- 5.84948 5.86408 5.88907 5.91161 5.92036 Beta virt. eigenvalues -- 5.93203 5.94848 5.96546 5.99594 6.00434 Beta virt. eigenvalues -- 6.04844 6.06860 6.07927 6.08332 6.12740 Beta virt. eigenvalues -- 6.14829 6.16949 6.22243 6.29008 6.29242 Beta virt. eigenvalues -- 6.32123 6.32367 6.36075 6.36710 6.41539 Beta virt. eigenvalues -- 6.45934 6.48373 6.50517 6.52446 6.55089 Beta virt. eigenvalues -- 6.58252 6.60314 6.61902 6.65601 6.66282 Beta virt. eigenvalues -- 6.68685 6.69653 6.69702 6.73136 6.75303 Beta virt. eigenvalues -- 6.79517 6.80017 6.80990 6.81717 6.88948 Beta virt. eigenvalues -- 6.90078 6.92061 6.93811 6.97144 6.99393 Beta virt. eigenvalues -- 7.00320 7.03829 7.08478 7.10439 7.11617 Beta virt. eigenvalues -- 7.12323 7.17764 7.23098 7.28410 7.31038 Beta virt. eigenvalues -- 7.32325 7.36064 7.39526 7.45670 7.51893 Beta virt. eigenvalues -- 7.55394 7.60655 7.75013 7.85658 7.86483 Beta virt. eigenvalues -- 8.04512 8.21806 8.36586 8.43989 13.77841 Beta virt. eigenvalues -- 15.28344 15.74229 16.02022 17.64594 17.82940 Beta virt. eigenvalues -- 18.05334 18.36196 18.90670 19.83179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.444610 0.467006 -0.021857 -0.011233 -0.151782 -0.058427 2 C 0.467006 7.021470 0.335212 0.547493 -0.893256 0.004365 3 H -0.021857 0.335212 0.366961 -0.002194 0.044093 0.010969 4 H -0.011233 0.547493 -0.002194 0.428038 -0.160130 0.031892 5 C -0.151782 -0.893256 0.044093 -0.160130 7.671319 -0.907289 6 C -0.058427 0.004365 0.010969 0.031892 -0.907289 7.372935 7 H 0.013404 0.124733 0.010161 0.008918 -0.345342 0.307689 8 H -0.002272 -0.008352 -0.008696 0.002918 0.001859 0.283127 9 C 0.008059 -0.054364 -0.000160 -0.007666 0.248337 -0.351870 10 H -0.024467 -0.033674 -0.002752 -0.003132 0.140057 -0.147861 11 C -0.004096 -0.009193 0.000392 0.001400 -0.083616 0.124411 12 H 0.000103 0.000963 0.000096 0.000152 -0.000291 -0.001733 13 H -0.000683 0.000695 -0.000114 -0.000052 -0.006369 -0.019023 14 H 0.001021 0.001409 -0.000033 0.000032 -0.003647 -0.003340 15 C 0.025367 -0.161072 -0.026847 -0.075449 -0.694032 -0.163813 16 H 0.002019 -0.028092 -0.004235 -0.007920 0.019258 -0.015183 17 H 0.001201 -0.002747 -0.003404 -0.002613 -0.102964 -0.035866 18 H -0.006250 -0.068307 -0.000371 -0.010607 -0.077583 -0.001267 19 O 0.045903 0.100022 -0.003273 -0.000293 -0.414109 0.065678 20 O 0.001097 0.036579 0.001354 0.022893 -0.281609 0.019103 21 O -0.004387 -0.029926 -0.005827 -0.000339 0.019628 0.074777 22 O 0.008573 0.025135 0.003908 0.002051 0.004697 -0.010234 23 H -0.001054 -0.003330 0.000872 -0.000238 -0.004523 0.020708 7 8 9 10 11 12 1 H 0.013404 -0.002272 0.008059 -0.024467 -0.004096 0.000103 2 C 0.124733 -0.008352 -0.054364 -0.033674 -0.009193 0.000963 3 H 0.010161 -0.008696 -0.000160 -0.002752 0.000392 0.000096 4 H 0.008918 0.002918 -0.007666 -0.003132 0.001400 0.000152 5 C -0.345342 0.001859 0.248337 0.140057 -0.083616 -0.000291 6 C 0.307689 0.283127 -0.351870 -0.147861 0.124411 -0.001733 7 H 1.119378 -0.161203 -0.087588 -0.039078 -0.062042 -0.003011 8 H -0.161203 0.622408 -0.036861 0.036447 -0.071670 -0.002180 9 C -0.087588 -0.036861 6.242232 0.188991 -0.438319 -0.028487 10 H -0.039078 0.036447 0.188991 0.942604 -0.380767 -0.022625 11 C -0.062042 -0.071670 -0.438319 -0.380767 6.908337 0.481085 12 H -0.003011 -0.002180 -0.028487 -0.022625 0.481085 0.379515 13 H -0.027285 -0.009112 -0.030091 0.008306 0.376801 -0.010680 14 H 0.007018 -0.009081 -0.054506 -0.068131 0.503851 0.012341 15 C -0.177543 -0.039279 0.009745 -0.006701 -0.002623 -0.001059 16 H -0.002987 -0.022472 0.007388 -0.000602 0.001441 -0.000191 17 H -0.051379 -0.002257 0.005497 0.000839 0.000277 -0.000125 18 H -0.022157 0.001903 0.003567 -0.000879 0.001063 0.000263 19 O -0.009909 0.002771 0.014651 -0.069362 0.014487 0.000142 20 O -0.009736 -0.004972 -0.016058 0.012486 -0.001196 0.000413 21 O -0.020391 0.026425 -0.322326 -0.007617 0.084239 -0.002621 22 O 0.038972 -0.064269 -0.100217 0.007233 -0.047042 -0.003990 23 H -0.001537 0.008362 -0.003562 0.008901 -0.007731 -0.000429 13 14 15 16 17 18 1 H -0.000683 0.001021 0.025367 0.002019 0.001201 -0.006250 2 C 0.000695 0.001409 -0.161072 -0.028092 -0.002747 -0.068307 3 H -0.000114 -0.000033 -0.026847 -0.004235 -0.003404 -0.000371 4 H -0.000052 0.000032 -0.075449 -0.007920 -0.002613 -0.010607 5 C -0.006369 -0.003647 -0.694032 0.019258 -0.102964 -0.077583 6 C -0.019023 -0.003340 -0.163813 -0.015183 -0.035866 -0.001267 7 H -0.027285 0.007018 -0.177543 -0.002987 -0.051379 -0.022157 8 H -0.009112 -0.009081 -0.039279 -0.022472 -0.002257 0.001903 9 C -0.030091 -0.054506 0.009745 0.007388 0.005497 0.003567 10 H 0.008306 -0.068131 -0.006701 -0.000602 0.000839 -0.000879 11 C 0.376801 0.503851 -0.002623 0.001441 0.000277 0.001063 12 H -0.010680 0.012341 -0.001059 -0.000191 -0.000125 0.000263 13 H 0.410483 -0.016264 0.003255 0.000476 0.000250 0.000186 14 H -0.016264 0.381732 0.000746 0.000231 0.000098 -0.000006 15 C 0.003255 0.000746 7.286151 0.428362 0.529441 0.469386 16 H 0.000476 0.000231 0.428362 0.388454 0.001850 -0.009518 17 H 0.000250 0.000098 0.529441 0.001850 0.420275 -0.006884 18 H 0.000186 -0.000006 0.469386 -0.009518 -0.006884 0.415135 19 O 0.000831 0.001194 0.098975 -0.003224 0.033560 -0.003252 20 O -0.000038 -0.000275 0.070503 0.000068 0.009373 0.013883 21 O 0.007465 0.005312 -0.009385 -0.002359 -0.000781 0.000714 22 O 0.015079 -0.006920 0.002029 0.001192 0.000302 -0.000729 23 H 0.009290 -0.003796 -0.000512 -0.000412 -0.000101 0.000010 19 20 21 22 23 1 H 0.045903 0.001097 -0.004387 0.008573 -0.001054 2 C 0.100022 0.036579 -0.029926 0.025135 -0.003330 3 H -0.003273 0.001354 -0.005827 0.003908 0.000872 4 H -0.000293 0.022893 -0.000339 0.002051 -0.000238 5 C -0.414109 -0.281609 0.019628 0.004697 -0.004523 6 C 0.065678 0.019103 0.074777 -0.010234 0.020708 7 H -0.009909 -0.009736 -0.020391 0.038972 -0.001537 8 H 0.002771 -0.004972 0.026425 -0.064269 0.008362 9 C 0.014651 -0.016058 -0.322326 -0.100217 -0.003562 10 H -0.069362 0.012486 -0.007617 0.007233 0.008901 11 C 0.014487 -0.001196 0.084239 -0.047042 -0.007731 12 H 0.000142 0.000413 -0.002621 -0.003990 -0.000429 13 H 0.000831 -0.000038 0.007465 0.015079 0.009290 14 H 0.001194 -0.000275 0.005312 -0.006920 -0.003796 15 C 0.098975 0.070503 -0.009385 0.002029 -0.000512 16 H -0.003224 0.000068 -0.002359 0.001192 -0.000412 17 H 0.033560 0.009373 -0.000781 0.000302 -0.000101 18 H -0.003252 0.013883 0.000714 -0.000729 0.000010 19 O 8.727099 -0.301168 0.001067 -0.002214 0.000209 20 O -0.301168 8.893963 0.002134 0.000038 0.000040 21 O 0.001067 0.002134 8.868644 -0.165588 0.014823 22 O -0.002214 0.000038 -0.165588 8.424254 0.163024 23 H 0.000209 0.000040 0.014823 0.163024 0.670007 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.017444 -0.019722 -0.003191 -0.010534 0.008196 -0.013291 2 C -0.019722 -0.054440 0.014880 -0.003243 0.048978 -0.002558 3 H -0.003191 0.014880 -0.002956 0.006200 -0.008439 0.007542 4 H -0.010534 -0.003243 0.006200 0.005023 0.000238 0.006924 5 C 0.008196 0.048978 -0.008439 0.000238 0.019529 -0.108444 6 C -0.013291 -0.002558 0.007542 0.006924 -0.108444 0.177531 7 H -0.004960 -0.011651 0.002508 0.000577 -0.087432 0.043260 8 H 0.001022 0.005017 -0.000178 0.000821 -0.004589 -0.003515 9 C 0.008429 0.005986 -0.003435 -0.001346 -0.009357 -0.031223 10 H -0.001198 0.005213 0.000473 0.000476 -0.008607 0.000635 11 C 0.000593 0.000319 -0.000390 -0.000059 0.007477 0.006845 12 H -0.000066 -0.000323 -0.000025 -0.000010 0.000177 -0.001292 13 H 0.000200 0.000446 -0.000073 0.000010 0.002247 0.000171 14 H -0.000006 0.000005 -0.000003 -0.000006 -0.000037 0.000665 15 C 0.016176 0.035499 -0.012031 -0.005494 0.082970 -0.083264 16 H 0.000534 -0.004397 0.000050 -0.001443 -0.007797 -0.004159 17 H 0.000185 0.003897 -0.000164 0.000522 0.013976 0.005197 18 H 0.001657 0.005825 -0.001743 -0.000511 0.002924 -0.010381 19 O 0.011294 -0.029092 -0.001417 -0.006772 0.049272 0.023152 20 O -0.011770 0.004098 0.002357 0.006755 -0.018197 -0.000362 21 O -0.000940 -0.002669 0.000603 -0.000328 0.001989 -0.000155 22 O -0.000247 -0.000597 0.000144 -0.000056 0.000682 0.000593 23 H 0.000002 0.000123 0.000008 0.000017 -0.000103 0.000289 7 8 9 10 11 12 1 H -0.004960 0.001022 0.008429 -0.001198 0.000593 -0.000066 2 C -0.011651 0.005017 0.005986 0.005213 0.000319 -0.000323 3 H 0.002508 -0.000178 -0.003435 0.000473 -0.000390 -0.000025 4 H 0.000577 0.000821 -0.001346 0.000476 -0.000059 -0.000010 5 C -0.087432 -0.004589 -0.009357 -0.008607 0.007477 0.000177 6 C 0.043260 -0.003515 -0.031223 0.000635 0.006845 -0.001292 7 H 0.042570 0.001251 0.014960 0.013103 -0.018447 -0.001023 8 H 0.001251 0.011274 -0.002897 -0.004674 0.006215 -0.000064 9 C 0.014960 -0.002897 0.035612 -0.002753 -0.019163 0.001791 10 H 0.013103 -0.004674 -0.002753 0.005618 -0.006566 0.001386 11 C -0.018447 0.006215 -0.019163 -0.006566 0.018691 -0.000994 12 H -0.001023 -0.000064 0.001791 0.001386 -0.000994 -0.000314 13 H -0.003187 0.000908 -0.004506 -0.001544 0.004639 0.000374 14 H 0.000168 0.000175 0.000781 0.000038 -0.001638 0.000013 15 C 0.004969 -0.010118 0.002907 -0.003589 0.001064 0.000411 16 H -0.003003 -0.001063 0.000719 -0.000058 0.000051 0.000008 17 H 0.003634 0.000832 -0.001398 -0.000316 0.000222 0.000061 18 H -0.000170 -0.001173 0.000681 -0.000079 0.000029 0.000023 19 O 0.007849 0.003310 0.007902 -0.001511 0.000969 -0.000017 20 O -0.000618 -0.001300 -0.003528 0.001981 -0.000478 -0.000061 21 O -0.001819 0.000004 0.000277 0.001189 0.000988 -0.000161 22 O 0.000306 -0.000614 0.000101 0.000453 -0.000455 -0.000037 23 H 0.000232 -0.000199 -0.000050 0.000026 -0.000304 0.000018 13 14 15 16 17 18 1 H 0.000200 -0.000006 0.016176 0.000534 0.000185 0.001657 2 C 0.000446 0.000005 0.035499 -0.004397 0.003897 0.005825 3 H -0.000073 -0.000003 -0.012031 0.000050 -0.000164 -0.001743 4 H 0.000010 -0.000006 -0.005494 -0.001443 0.000522 -0.000511 5 C 0.002247 -0.000037 0.082970 -0.007797 0.013976 0.002924 6 C 0.000171 0.000665 -0.083264 -0.004159 0.005197 -0.010381 7 H -0.003187 0.000168 0.004969 -0.003003 0.003634 -0.000170 8 H 0.000908 0.000175 -0.010118 -0.001063 0.000832 -0.001173 9 C -0.004506 0.000781 0.002907 0.000719 -0.001398 0.000681 10 H -0.001544 0.000038 -0.003589 -0.000058 -0.000316 -0.000079 11 C 0.004639 -0.001638 0.001064 0.000051 0.000222 0.000029 12 H 0.000374 0.000013 0.000411 0.000008 0.000061 0.000023 13 H 0.000667 -0.000315 -0.000343 0.000040 -0.000032 -0.000024 14 H -0.000315 0.000052 0.000009 -0.000011 -0.000003 0.000007 15 C -0.000343 0.000009 0.012032 0.018422 -0.022822 0.003044 16 H 0.000040 -0.000011 0.018422 -0.001307 0.000508 0.002953 17 H -0.000032 -0.000003 -0.022822 0.000508 0.000796 -0.002921 18 H -0.000024 0.000007 0.003044 0.002953 -0.002921 -0.000733 19 O 0.000127 -0.000049 -0.057591 -0.000003 0.000713 -0.007928 20 O -0.000033 0.000005 0.014294 0.001498 -0.003658 0.005616 21 O 0.000422 0.000032 0.001775 0.000070 0.000119 0.000092 22 O 0.000004 0.000063 0.000130 -0.000008 0.000014 0.000012 23 H -0.000150 0.000030 -0.000068 -0.000004 -0.000007 -0.000006 19 20 21 22 23 1 H 0.011294 -0.011770 -0.000940 -0.000247 0.000002 2 C -0.029092 0.004098 -0.002669 -0.000597 0.000123 3 H -0.001417 0.002357 0.000603 0.000144 0.000008 4 H -0.006772 0.006755 -0.000328 -0.000056 0.000017 5 C 0.049272 -0.018197 0.001989 0.000682 -0.000103 6 C 0.023152 -0.000362 -0.000155 0.000593 0.000289 7 H 0.007849 -0.000618 -0.001819 0.000306 0.000232 8 H 0.003310 -0.001300 0.000004 -0.000614 -0.000199 9 C 0.007902 -0.003528 0.000277 0.000101 -0.000050 10 H -0.001511 0.001981 0.001189 0.000453 0.000026 11 C 0.000969 -0.000478 0.000988 -0.000455 -0.000304 12 H -0.000017 -0.000061 -0.000161 -0.000037 0.000018 13 H 0.000127 -0.000033 0.000422 0.000004 -0.000150 14 H -0.000049 0.000005 0.000032 0.000063 0.000030 15 C -0.057591 0.014294 0.001775 0.000130 -0.000068 16 H -0.000003 0.001498 0.000070 -0.000008 -0.000004 17 H 0.000713 -0.003658 0.000119 0.000014 -0.000007 18 H -0.007928 0.005616 0.000092 0.000012 -0.000006 19 O 0.466431 -0.176055 -0.000873 -0.000113 0.000002 20 O -0.176055 0.890335 -0.000105 -0.000017 0.000010 21 O -0.000873 -0.000105 -0.000121 -0.000325 -0.000029 22 O -0.000113 -0.000017 -0.000325 -0.000042 0.000137 23 H 0.000002 0.000010 -0.000029 0.000137 0.000042 Mulliken charges and spin densities: 1 2 1 H 0.268145 -0.000191 2 C -1.372768 0.001594 3 H 0.305748 0.000722 4 H 0.236077 -0.002238 5 C 1.977294 -0.014346 6 C -0.599748 0.014160 7 H 0.390916 0.003079 8 H 0.456454 0.000446 9 C 0.803608 0.000490 10 H 0.461784 -0.000304 11 C -1.389488 -0.000393 12 H 0.202348 -0.000124 13 H 0.286592 0.000047 14 H 0.251013 -0.000025 15 C -1.565645 -0.001617 16 H 0.246456 0.001600 17 H 0.206157 -0.000645 18 H 0.301699 -0.002804 19 O -0.299786 0.289602 20 O -0.468874 0.710768 21 O -0.533680 0.000035 22 O -0.295285 0.000129 23 H 0.130982 0.000015 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.562799 -0.000112 5 C 1.977294 -0.014346 6 C 0.247623 0.017685 9 C 1.265392 0.000185 11 C -0.649534 -0.000495 15 C -0.811333 -0.003466 19 O -0.299786 0.289602 20 O -0.468874 0.710768 21 O -0.533680 0.000035 22 O -0.164302 0.000145 APT charges: 1 1 H 0.025043 2 C -0.050299 3 H 0.023978 4 H 0.011452 5 C 0.460522 6 C -0.038520 7 H -0.007820 8 H 0.022205 9 C 0.447975 10 H -0.009343 11 C -0.017236 12 H 0.009412 13 H 0.002652 14 H -0.015692 15 C -0.036761 16 H 0.015208 17 H -0.002505 18 H 0.011983 19 O -0.336890 20 O -0.123663 21 O -0.334484 22 O -0.307135 23 H 0.249918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.010174 5 C 0.460522 6 C -0.024135 9 C 0.438633 11 C -0.020865 15 C -0.012076 19 O -0.336890 20 O -0.123663 21 O -0.334484 22 O -0.057217 Electronic spatial extent (au): = 1718.7008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7515 Y= 0.1170 Z= 1.9137 Tot= 3.3536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8077 YY= -62.3120 ZZ= -61.8268 XY= -5.1301 XZ= -3.1407 YZ= -0.6120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5078 YY= -0.9965 ZZ= -0.5113 XY= -5.1301 XZ= -3.1407 YZ= -0.6120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.9594 YYY= -1.0528 ZZZ= -5.9208 XYY= 3.0025 XXY= 14.2059 XXZ= 7.0898 XZZ= 0.1349 YZZ= -0.0367 YYZ= -0.0548 XYZ= 4.5298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1251.2809 YYYY= -452.5811 ZZZZ= -320.0731 XXXY= 44.1858 XXXZ= -24.9957 YYYX= 20.0488 YYYZ= 2.0252 ZZZX= 6.9796 ZZZY= 3.8761 XXYY= -309.2081 XXZZ= -294.8451 YYZZ= -126.8156 XXYZ= -7.7700 YYXZ= -3.4837 ZZXY= 5.8922 N-N= 6.040998079130D+02 E-N=-2.466241999036D+03 KE= 5.340868897628D+02 Exact polarizability: 106.842 0.539 89.552 3.686 0.896 85.698 Approx polarizability: 104.846 3.527 97.606 6.723 3.081 97.308 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00026 -1.15556 -0.41233 -0.38545 2 C(13) 0.00252 2.83027 1.00991 0.94408 3 H(1) -0.00045 -1.99199 -0.71079 -0.66446 4 H(1) -0.00005 -0.20461 -0.07301 -0.06825 5 C(13) -0.00921 -10.34894 -3.69276 -3.45204 6 C(13) -0.00099 -1.11373 -0.39741 -0.37150 7 H(1) -0.00011 -0.48683 -0.17371 -0.16239 8 H(1) -0.00040 -1.77503 -0.63338 -0.59209 9 C(13) 0.00026 0.28883 0.10306 0.09634 10 H(1) 0.00011 0.50032 0.17853 0.16689 11 C(13) 0.00006 0.06607 0.02358 0.02204 12 H(1) 0.00000 -0.00173 -0.00062 -0.00058 13 H(1) 0.00003 0.15015 0.05358 0.05009 14 H(1) 0.00001 0.02825 0.01008 0.00942 15 C(13) 0.00346 3.88776 1.38725 1.29682 16 H(1) -0.00033 -1.48693 -0.53057 -0.49598 17 H(1) -0.00022 -1.00386 -0.35820 -0.33485 18 H(1) -0.00018 -0.78688 -0.28078 -0.26248 19 O(17) 0.03967 -24.04587 -8.58016 -8.02084 20 O(17) 0.04009 -24.29987 -8.67080 -8.10557 21 O(17) 0.00042 -0.25417 -0.09069 -0.08478 22 O(17) -0.00007 0.04262 0.01521 0.01422 23 H(1) 0.00000 -0.02174 -0.00776 -0.00725 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001029 0.002670 -0.003700 2 Atom -0.008618 0.015966 -0.007347 3 Atom -0.001007 0.003762 -0.002755 4 Atom -0.005069 0.012920 -0.007851 5 Atom -0.001489 0.002915 -0.001426 6 Atom 0.004367 -0.003671 -0.000696 7 Atom 0.003166 -0.004983 0.001817 8 Atom 0.001653 -0.001594 -0.000058 9 Atom 0.005953 -0.003562 -0.002392 10 Atom 0.009694 -0.005177 -0.004518 11 Atom 0.002406 -0.001281 -0.001125 12 Atom 0.001916 -0.000823 -0.001094 13 Atom 0.001444 -0.000897 -0.000547 14 Atom 0.001680 -0.000808 -0.000873 15 Atom 0.000678 -0.005085 0.004407 16 Atom -0.002323 0.000969 0.001354 17 Atom -0.005242 -0.004409 0.009652 18 Atom -0.005777 0.001416 0.004361 19 Atom -0.372587 -0.587191 0.959777 20 Atom -0.647307 -1.094819 1.742125 21 Atom 0.003048 -0.001386 -0.001662 22 Atom 0.001268 -0.000267 -0.001001 23 Atom 0.001055 -0.000434 -0.000621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007271 -0.003328 -0.003695 2 Atom 0.004442 0.003189 -0.009643 3 Atom 0.003909 0.001246 0.001283 4 Atom 0.003942 0.000482 -0.000748 5 Atom 0.007917 0.006217 0.007683 6 Atom 0.003486 0.005983 0.001449 7 Atom -0.000701 0.007131 -0.000699 8 Atom 0.002017 0.002968 0.001376 9 Atom 0.001043 0.002115 0.000619 10 Atom -0.001308 -0.002004 0.000308 11 Atom -0.000666 0.000882 -0.000204 12 Atom -0.001403 0.001006 -0.000453 13 Atom -0.000134 0.000896 -0.000058 14 Atom -0.000464 0.000119 -0.000026 15 Atom -0.006902 -0.009078 0.014352 16 Atom 0.001448 0.001282 0.004825 17 Atom 0.000191 0.000247 0.002669 18 Atom -0.002990 -0.001695 0.011147 19 Atom 0.346843 -0.925868 -0.589650 20 Atom 0.583216 -1.693805 -1.113412 21 Atom 0.001684 -0.000717 -0.000176 22 Atom 0.001236 0.000631 0.000510 23 Atom 0.000579 0.000189 0.000072 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.919 -1.042 -0.974 0.7755 -0.5878 0.2306 1 H(1) Bbb -0.0054 -2.877 -1.027 -0.960 0.0272 0.3961 0.9178 Bcc 0.0109 5.797 2.068 1.934 0.6308 0.7054 -0.3231 Baa -0.0145 -1.941 -0.693 -0.648 -0.6282 0.3169 0.7106 2 C(13) Bbb -0.0053 -0.713 -0.255 -0.238 0.7701 0.1229 0.6260 Bcc 0.0198 2.655 0.947 0.886 0.1110 0.9405 -0.3212 Baa -0.0036 -1.920 -0.685 -0.640 0.7126 -0.2652 -0.6495 3 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 0.5034 -0.4515 0.7367 Bcc 0.0063 3.355 1.197 1.119 0.4886 0.8519 0.1882 Baa -0.0081 -4.296 -1.533 -1.433 -0.2667 0.0844 0.9601 4 H(1) Bbb -0.0057 -3.049 -1.088 -1.017 0.9419 -0.1881 0.2782 Bcc 0.0138 7.344 2.621 2.450 0.2041 0.9785 -0.0293 Baa -0.0077 -1.036 -0.370 -0.345 0.8118 -0.2109 -0.5446 5 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 -0.2595 0.7051 -0.6599 Bcc 0.0149 2.000 0.714 0.667 0.5232 0.6770 0.5176 Baa -0.0054 -0.723 -0.258 -0.241 -0.5391 0.6971 0.4726 6 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 -0.2329 -0.6627 0.7118 Bcc 0.0094 1.260 0.449 0.420 0.8094 0.2737 0.5196 Baa -0.0051 -2.697 -0.962 -0.900 -0.0286 0.9910 0.1305 7 H(1) Bbb -0.0047 -2.490 -0.888 -0.830 -0.6744 -0.1155 0.7293 Bcc 0.0097 5.187 1.851 1.730 0.7378 -0.0671 0.6716 Baa -0.0026 -1.368 -0.488 -0.456 -0.4816 0.8716 0.0918 8 H(1) Bbb -0.0023 -1.201 -0.428 -0.401 -0.4531 -0.3373 0.8252 Bcc 0.0048 2.569 0.917 0.857 0.7502 0.3558 0.5574 Baa -0.0038 -0.514 -0.183 -0.171 -0.0185 0.9280 -0.3720 9 C(13) Bbb -0.0028 -0.370 -0.132 -0.124 -0.2604 0.3548 0.8980 Bcc 0.0066 0.884 0.316 0.295 0.9653 0.1135 0.2351 Baa -0.0053 -2.840 -1.014 -0.947 0.0524 0.9694 -0.2400 10 H(1) Bbb -0.0048 -2.542 -0.907 -0.848 0.1540 0.2296 0.9610 Bcc 0.0101 5.383 1.921 1.796 0.9867 -0.0873 -0.1372 Baa -0.0014 -0.191 -0.068 -0.064 0.0456 0.8822 0.4687 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.2812 -0.4389 0.8534 Bcc 0.0027 0.367 0.131 0.122 0.9586 -0.1707 0.2280 Baa -0.0014 -0.766 -0.273 -0.256 0.1350 0.7700 0.6236 12 H(1) Bbb -0.0014 -0.738 -0.263 -0.246 -0.4430 -0.5161 0.7331 Bcc 0.0028 1.504 0.537 0.502 0.8863 -0.3752 0.2715 Baa -0.0009 -0.484 -0.173 -0.161 -0.0763 0.9371 0.3407 13 H(1) Bbb -0.0009 -0.474 -0.169 -0.158 -0.3536 -0.3449 0.8695 Bcc 0.0018 0.958 0.342 0.320 0.9323 -0.0542 0.3577 Baa -0.0009 -0.476 -0.170 -0.159 0.1559 0.9416 0.2985 14 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 -0.0963 -0.2863 0.9533 Bcc 0.0018 0.944 0.337 0.315 0.9831 -0.1773 0.0460 Baa -0.0155 -2.075 -0.740 -0.692 0.0234 0.8155 -0.5783 15 C(13) Bbb -0.0057 -0.761 -0.272 -0.254 0.8732 0.2651 0.4091 Bcc 0.0211 2.836 1.012 0.946 -0.4869 0.5146 0.7058 Baa -0.0037 -1.970 -0.703 -0.657 -0.1564 0.7334 -0.6616 16 H(1) Bbb -0.0027 -1.453 -0.519 -0.485 0.9639 -0.0328 -0.2642 Bcc 0.0064 3.423 1.221 1.142 0.2155 0.6790 0.7018 Baa -0.0053 -2.827 -1.009 -0.943 0.9413 -0.3348 0.0442 17 H(1) Bbb -0.0048 -2.586 -0.923 -0.863 0.3372 0.9248 -0.1760 Bcc 0.0101 5.414 1.932 1.806 0.0180 0.1806 0.9834 Baa -0.0088 -4.720 -1.684 -1.574 0.3971 0.7258 -0.5617 18 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 0.9042 -0.2045 0.3750 Bcc 0.0146 7.816 2.789 2.607 -0.1573 0.6568 0.7375 Baa -0.8674 62.766 22.396 20.936 0.8460 -0.4520 0.2828 19 O(17) Bbb -0.7760 56.148 20.035 18.729 0.3009 0.8426 0.4467 Bcc 1.6434 -118.914 -42.431 -39.665 -0.4402 -0.2928 0.8488 Baa -1.5259 110.415 39.399 36.830 0.8971 -0.1065 0.4287 20 O(17) Bbb -1.4795 107.058 38.201 35.711 -0.0353 0.9501 0.3098 Bcc 3.0055 -217.473 -77.600 -72.541 -0.4403 -0.2931 0.8487 Baa -0.0020 0.143 0.051 0.048 -0.3411 0.8971 -0.2809 21 O(17) Bbb -0.0017 0.126 0.045 0.042 0.0332 0.3102 0.9501 Bcc 0.0037 -0.269 -0.096 -0.090 0.9394 0.3147 -0.1356 Baa -0.0013 0.091 0.033 0.030 0.0023 -0.4584 0.8887 22 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.5399 0.7475 0.3870 Bcc 0.0022 -0.156 -0.056 -0.052 0.8417 0.4807 0.2457 Baa -0.0006 -0.345 -0.123 -0.115 0.0572 -0.4580 0.8871 23 H(1) Bbb -0.0006 -0.336 -0.120 -0.112 -0.3350 0.8283 0.4492 Bcc 0.0013 0.681 0.243 0.227 0.9405 0.3229 0.1060 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.9638 -5.3361 0.0005 0.0007 0.0010 4.9925 Low frequencies --- 37.1461 70.3831 104.6723 Diagonal vibrational polarizability: 23.0129887 35.3776547 54.8111435 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 -- 37.0524 70.3760 104.6568 Red. masses -- 4.7291 3.9355 5.8059 Frc consts -- 0.0038 0.0115 0.0375 IR Inten -- 1.6699 2.7336 0.2038 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.19 0.17 0.00 -0.19 -0.13 -0.27 -0.27 -0.12 2 6 0.06 0.10 0.17 0.13 -0.08 -0.08 -0.01 -0.10 -0.01 3 1 0.04 0.05 0.28 0.30 -0.15 -0.16 0.26 -0.18 -0.18 4 1 0.07 0.13 0.16 0.14 0.05 0.00 -0.01 0.07 0.18 5 6 0.02 0.00 0.05 0.05 -0.05 -0.04 0.00 -0.02 0.09 6 6 0.00 -0.04 0.06 0.00 -0.17 -0.05 0.01 -0.01 0.07 7 1 -0.02 -0.04 0.06 -0.07 -0.25 -0.19 0.03 -0.02 0.06 8 1 0.02 -0.05 0.06 -0.01 -0.28 0.08 0.03 -0.02 0.06 9 6 0.00 -0.10 0.08 0.07 -0.06 -0.02 -0.05 0.01 0.00 10 1 0.01 -0.24 0.15 0.14 -0.09 -0.05 -0.11 0.04 0.01 11 6 0.08 0.05 0.18 0.13 0.02 0.00 -0.02 -0.02 -0.11 12 1 0.15 0.06 0.33 0.21 -0.02 0.00 -0.01 -0.02 -0.10 13 1 0.08 0.21 0.10 0.07 0.07 0.02 0.06 -0.06 -0.14 14 1 0.07 -0.01 0.18 0.17 0.10 0.03 -0.09 -0.01 -0.18 15 6 -0.02 -0.12 0.05 0.12 0.09 -0.02 0.04 0.11 0.09 16 1 -0.03 -0.19 0.16 0.21 0.10 -0.10 -0.02 0.25 -0.10 17 1 -0.07 -0.20 -0.05 0.10 0.14 0.04 0.14 0.24 0.25 18 1 0.00 -0.06 0.03 0.12 0.14 0.01 0.00 -0.04 0.08 19 8 0.05 0.07 -0.09 -0.10 -0.01 0.00 -0.06 -0.09 0.26 20 8 0.07 0.12 -0.12 -0.12 0.10 0.07 0.24 0.08 -0.34 21 8 -0.09 -0.15 -0.10 0.00 0.00 0.02 -0.09 0.03 0.00 22 8 -0.15 0.06 -0.22 -0.22 0.10 0.09 -0.06 0.01 0.00 23 1 -0.14 0.12 -0.21 -0.18 0.25 0.17 -0.06 0.04 -0.06 4 5 6 A A A Frequencies -- 139.1418 174.9978 199.0445 Red. masses -- 3.7171 2.9386 1.2420 Frc consts -- 0.0424 0.0530 0.0290 IR Inten -- 1.7938 4.1617 0.9177 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.13 0.13 -0.40 0.00 -0.15 -0.37 -0.11 -0.19 2 6 0.07 0.05 0.00 -0.16 0.03 -0.01 0.03 0.04 0.02 3 1 -0.15 0.14 0.10 0.01 -0.02 -0.10 0.47 -0.15 -0.12 4 1 0.08 -0.11 -0.19 -0.20 0.12 0.22 0.04 0.37 0.36 5 6 0.06 0.06 0.01 -0.02 0.01 -0.02 0.01 0.01 0.00 6 6 0.04 0.07 0.04 0.03 0.08 -0.11 -0.01 0.00 0.02 7 1 0.04 0.12 0.11 0.08 0.13 -0.03 -0.02 -0.01 0.00 8 1 0.10 0.11 -0.04 0.04 0.13 -0.17 -0.01 -0.01 0.03 9 6 -0.05 -0.03 -0.01 0.06 0.00 -0.05 -0.02 0.00 0.01 10 1 -0.14 0.05 0.00 0.09 0.00 -0.08 -0.03 0.00 0.02 11 6 -0.11 -0.16 -0.12 -0.07 -0.06 0.10 -0.01 -0.01 -0.01 12 1 -0.22 -0.09 -0.04 -0.18 -0.02 0.08 -0.02 0.00 0.01 13 1 0.06 -0.21 -0.19 -0.15 -0.06 0.14 0.02 -0.01 -0.02 14 1 -0.24 -0.30 -0.22 0.01 -0.15 0.20 -0.03 -0.02 -0.03 15 6 0.00 0.05 -0.04 0.09 -0.07 0.09 -0.03 0.00 -0.03 16 1 0.00 0.01 0.02 0.05 -0.01 0.01 -0.21 0.18 -0.20 17 1 -0.08 0.03 -0.07 0.29 -0.06 0.12 0.16 0.11 0.12 18 1 0.03 0.11 -0.08 0.01 -0.21 0.21 -0.09 -0.28 -0.06 19 8 0.15 0.03 0.00 -0.04 0.00 0.01 0.06 0.02 -0.05 20 8 0.10 -0.10 0.06 -0.01 0.03 -0.04 0.00 -0.04 0.04 21 8 0.02 -0.06 -0.01 0.20 -0.07 -0.05 -0.03 0.00 0.01 22 8 -0.24 0.09 0.05 -0.07 0.07 0.02 0.00 -0.01 0.00 23 1 -0.19 0.16 0.24 -0.01 0.00 0.34 -0.01 0.02 -0.05 7 8 9 A A A Frequencies -- 234.9805 243.0558 248.3754 Red. masses -- 1.1217 1.0951 2.3781 Frc consts -- 0.0365 0.0381 0.0864 IR Inten -- 8.3439 1.7613 41.8848 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 -0.02 -0.20 -0.14 -0.12 0.21 -0.10 0.11 2 6 -0.02 -0.02 -0.01 0.03 -0.02 -0.01 0.11 -0.07 0.03 3 1 -0.01 -0.02 -0.03 0.30 -0.13 -0.12 0.08 -0.08 0.08 4 1 -0.02 -0.02 -0.01 0.05 0.19 0.16 0.15 -0.05 -0.09 5 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.05 0.04 6 6 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 0.05 7 1 0.01 0.03 0.03 0.02 0.03 0.04 0.05 -0.03 0.04 8 1 -0.02 0.04 0.00 -0.01 0.05 -0.02 -0.05 0.01 0.06 9 6 0.01 0.00 0.02 -0.01 0.02 0.01 0.01 0.04 0.03 10 1 0.00 0.01 0.02 -0.02 0.03 0.00 -0.01 0.09 0.01 11 6 0.02 -0.01 -0.02 -0.03 -0.01 0.00 -0.03 -0.04 -0.04 12 1 -0.06 0.17 0.48 -0.06 0.00 -0.01 -0.08 -0.03 -0.06 13 1 0.41 0.24 -0.33 -0.02 -0.03 0.01 0.02 -0.12 -0.02 14 1 -0.27 -0.41 -0.22 -0.04 -0.03 0.00 -0.06 -0.07 -0.07 15 6 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.11 -0.05 -0.04 16 1 -0.03 -0.02 0.00 0.24 -0.33 0.30 -0.30 0.10 -0.14 17 1 -0.01 -0.03 -0.01 -0.37 -0.22 -0.27 0.00 0.03 0.08 18 1 -0.02 -0.04 -0.01 0.10 0.43 -0.02 -0.12 -0.28 -0.13 19 8 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.06 -0.03 0.02 20 8 -0.02 0.03 0.00 0.00 -0.01 0.01 -0.04 0.07 0.02 21 8 0.03 0.00 0.02 0.01 0.01 0.00 0.08 0.01 0.00 22 8 0.02 0.00 0.02 0.01 0.03 -0.02 0.05 0.16 -0.11 23 1 0.02 0.23 -0.17 0.01 -0.06 0.06 0.06 -0.49 0.48 10 11 12 A A A Frequencies -- 266.0477 298.2871 309.8577 Red. masses -- 1.2310 2.9447 3.0537 Frc consts -- 0.0513 0.1544 0.1727 IR Inten -- 58.0045 2.6884 6.1512 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.06 -0.02 0.13 0.24 0.14 -0.09 0.09 0.03 2 6 -0.04 0.04 0.00 0.06 0.11 0.14 -0.04 0.06 0.07 3 1 -0.03 0.04 0.00 0.07 0.01 0.32 0.02 0.00 0.11 4 1 -0.05 0.03 0.04 0.10 0.23 0.12 -0.03 0.14 0.13 5 6 0.00 0.02 -0.01 -0.05 0.01 0.01 -0.04 0.02 0.03 6 6 -0.01 -0.01 -0.01 -0.06 -0.12 -0.07 0.03 0.06 -0.01 7 1 -0.04 -0.01 -0.02 -0.13 -0.27 -0.29 0.09 0.10 0.08 8 1 0.01 -0.03 -0.01 -0.08 -0.30 0.15 0.05 0.12 -0.10 9 6 -0.02 -0.02 -0.01 0.02 0.02 -0.05 0.06 -0.04 -0.03 10 1 -0.01 -0.05 0.00 0.08 0.05 -0.11 0.04 -0.07 0.00 11 6 0.06 0.06 -0.01 -0.05 -0.01 0.03 0.17 0.04 -0.08 12 1 0.11 0.10 0.21 -0.13 0.08 0.18 0.35 -0.08 -0.21 13 1 0.18 0.20 -0.14 0.00 0.09 -0.03 0.10 0.01 -0.04 14 1 -0.05 -0.05 -0.10 -0.07 -0.18 0.06 0.20 0.28 -0.12 15 6 0.03 0.03 0.01 0.00 0.13 0.02 -0.20 0.04 -0.09 16 1 0.08 0.01 0.02 0.11 0.11 -0.03 -0.28 0.02 0.01 17 1 0.00 0.03 0.00 -0.09 0.17 0.06 -0.39 0.02 -0.13 18 1 0.03 0.08 0.03 0.02 0.23 0.02 -0.11 0.08 -0.30 19 8 0.02 0.01 -0.01 -0.05 -0.02 0.04 -0.06 -0.01 0.11 20 8 0.01 -0.04 -0.01 -0.03 -0.20 -0.07 -0.01 0.00 0.01 21 8 -0.03 0.00 0.00 0.09 0.01 -0.02 0.13 -0.10 -0.06 22 8 -0.02 -0.04 0.01 0.05 0.07 -0.03 -0.05 -0.08 0.06 23 1 -0.01 -0.68 0.56 0.06 0.16 -0.08 -0.01 0.18 0.02 13 14 15 A A A Frequencies -- 327.2685 380.6238 419.6570 Red. masses -- 3.0579 2.4250 2.4392 Frc consts -- 0.1930 0.2070 0.2531 IR Inten -- 2.9351 3.7880 4.2917 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.09 0.12 0.15 0.02 0.07 -0.07 0.32 0.02 2 6 0.20 -0.03 0.02 0.09 0.02 0.03 -0.05 0.02 0.12 3 1 0.23 -0.10 0.11 0.15 -0.07 0.13 -0.10 -0.06 0.33 4 1 0.29 0.09 -0.14 0.15 0.15 -0.03 -0.09 0.03 0.27 5 6 0.00 -0.02 0.01 -0.05 -0.02 -0.03 0.06 -0.13 -0.05 6 6 0.02 0.07 -0.07 0.00 0.14 0.04 0.08 0.02 -0.03 7 1 0.14 0.11 0.02 0.14 0.33 0.36 0.20 0.17 0.21 8 1 0.06 0.15 -0.20 -0.05 0.41 -0.24 0.08 0.22 -0.26 9 6 -0.07 0.05 -0.14 -0.01 -0.01 0.09 0.04 -0.02 -0.03 10 1 -0.05 0.02 -0.13 -0.05 -0.01 0.11 0.06 -0.02 -0.04 11 6 -0.11 0.15 0.06 0.06 -0.01 -0.05 -0.02 -0.05 0.05 12 1 -0.13 0.21 0.23 0.15 -0.08 -0.15 -0.15 0.02 0.08 13 1 -0.20 0.35 0.01 0.11 -0.10 -0.03 -0.05 -0.04 0.06 14 1 -0.04 0.00 0.17 0.02 0.15 -0.14 0.02 -0.19 0.12 15 6 -0.01 -0.08 0.02 0.09 0.01 0.07 0.05 0.05 -0.15 16 1 -0.10 -0.05 0.02 0.20 0.02 -0.03 0.12 0.09 -0.26 17 1 0.10 -0.10 0.01 0.20 0.04 0.12 -0.12 0.17 -0.02 18 1 -0.04 -0.20 0.03 0.03 0.03 0.24 0.11 0.14 -0.26 19 8 -0.02 -0.03 0.07 -0.09 -0.02 -0.08 -0.02 -0.12 0.00 20 8 0.01 0.01 0.02 -0.11 -0.10 -0.10 0.00 0.07 0.03 21 8 0.01 0.04 -0.10 -0.01 -0.03 0.04 -0.09 0.07 0.01 22 8 -0.06 -0.13 0.08 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.04 -0.02 0.05 -0.01 0.02 -0.02 -0.02 -0.09 0.00 16 17 18 A A A Frequencies -- 426.2248 513.5354 583.7841 Red. masses -- 3.6235 3.1516 3.2596 Frc consts -- 0.3878 0.4897 0.6545 IR Inten -- 4.8434 8.6928 7.1565 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.28 -0.10 0.01 -0.27 0.06 -0.10 0.01 -0.05 2 6 0.05 0.19 -0.11 0.02 -0.05 0.00 -0.01 0.00 0.01 3 1 0.04 0.14 0.00 0.05 0.03 -0.19 -0.07 0.10 -0.11 4 1 0.07 0.24 -0.11 0.03 -0.10 -0.09 -0.09 -0.16 0.11 5 6 0.05 0.12 -0.13 -0.02 0.06 0.11 0.12 0.04 0.05 6 6 0.00 0.02 -0.06 0.10 -0.01 -0.08 0.12 0.03 0.16 7 1 -0.16 0.03 -0.09 0.19 0.11 0.11 0.05 -0.21 -0.19 8 1 0.01 -0.04 0.00 0.23 0.09 -0.27 -0.04 -0.18 0.50 9 6 0.04 -0.04 0.04 0.13 -0.07 -0.10 0.10 0.18 0.08 10 1 0.07 -0.06 0.03 0.22 -0.10 -0.14 -0.08 0.06 0.24 11 6 0.05 -0.09 0.02 0.08 -0.13 0.07 -0.01 0.01 0.03 12 1 0.01 -0.07 -0.01 -0.12 -0.03 0.10 -0.30 0.10 -0.11 13 1 0.09 -0.15 0.02 0.02 -0.14 0.10 0.09 -0.25 0.10 14 1 0.02 -0.10 -0.01 0.16 -0.36 0.20 -0.06 -0.16 0.02 15 6 0.04 -0.16 -0.08 -0.12 0.04 0.10 0.05 -0.01 -0.05 16 1 -0.19 -0.20 0.13 -0.24 0.05 0.17 -0.06 -0.02 0.03 17 1 0.24 -0.35 -0.29 -0.19 0.02 0.07 -0.02 -0.05 -0.10 18 1 -0.02 -0.36 -0.05 -0.09 0.00 -0.03 0.09 -0.05 -0.19 19 8 -0.10 -0.01 0.21 -0.02 0.12 -0.03 -0.08 0.00 -0.03 20 8 -0.01 -0.04 0.00 -0.04 -0.07 -0.05 -0.09 -0.05 -0.06 21 8 -0.10 0.03 0.06 -0.11 0.12 -0.01 0.01 0.05 -0.14 22 8 0.01 0.03 -0.01 0.00 0.00 0.01 -0.08 -0.12 0.00 23 1 -0.01 -0.10 -0.03 -0.02 -0.11 0.00 -0.05 -0.05 0.06 19 20 21 A A A Frequencies -- 622.4675 752.6561 827.5385 Red. masses -- 2.7153 5.0770 3.2590 Frc consts -- 0.6199 1.6945 1.3150 IR Inten -- 1.7625 3.6556 4.8176 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.03 -0.07 -0.04 -0.22 0.16 -0.02 0.23 -0.16 2 6 0.00 -0.01 0.02 -0.03 -0.21 0.16 0.00 0.08 -0.10 3 1 -0.09 0.15 -0.18 -0.03 -0.24 0.20 -0.05 0.05 0.01 4 1 -0.12 -0.24 0.15 -0.03 -0.23 0.17 -0.02 0.09 -0.04 5 6 0.15 0.05 0.08 -0.05 -0.07 -0.05 -0.08 -0.11 -0.06 6 6 0.11 -0.07 0.06 -0.11 0.01 -0.10 -0.03 -0.15 0.25 7 1 0.13 0.04 0.22 -0.04 0.06 -0.01 0.13 0.02 0.55 8 1 0.31 0.00 -0.13 -0.28 0.15 -0.14 -0.06 0.15 -0.07 9 6 -0.11 -0.10 -0.06 0.01 0.05 0.05 -0.03 -0.06 -0.05 10 1 -0.15 0.05 -0.12 0.10 -0.04 0.05 -0.15 0.03 -0.03 11 6 -0.09 0.08 -0.04 0.01 0.01 0.01 0.03 -0.05 -0.01 12 1 0.15 0.01 0.11 -0.05 0.01 -0.09 0.03 -0.01 0.12 13 1 -0.26 0.36 -0.09 0.15 -0.16 0.02 -0.18 0.13 0.01 14 1 0.01 0.20 0.04 -0.10 0.02 -0.11 0.21 -0.14 0.20 15 6 0.06 -0.02 -0.06 0.13 -0.06 -0.19 -0.02 -0.03 -0.03 16 1 -0.16 0.00 0.06 0.14 -0.05 -0.22 0.22 -0.06 -0.16 17 1 -0.04 -0.06 -0.13 0.11 -0.06 -0.19 0.11 0.02 0.06 18 1 0.12 -0.11 -0.29 0.15 -0.07 -0.24 -0.10 0.05 0.24 19 8 -0.06 0.06 0.00 0.01 0.35 0.13 0.01 0.10 0.05 20 8 -0.07 -0.06 -0.06 0.02 -0.07 -0.02 0.01 -0.01 0.00 21 8 0.02 -0.06 0.08 0.00 -0.01 0.00 0.06 0.10 -0.14 22 8 0.04 0.07 0.00 -0.01 -0.02 -0.01 0.02 0.01 0.03 23 1 0.04 0.06 -0.02 -0.01 -0.01 -0.01 0.04 0.07 0.07 22 23 24 A A A Frequencies -- 859.1663 903.3238 945.5800 Red. masses -- 2.9454 1.8385 2.5130 Frc consts -- 1.2810 0.8839 1.3239 IR Inten -- 4.7691 1.3777 15.6434 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.20 -0.15 0.11 0.01 0.08 -0.06 -0.15 0.06 2 6 0.01 0.07 -0.09 -0.05 -0.04 -0.01 0.01 0.00 0.06 3 1 -0.04 0.07 -0.02 0.07 -0.23 0.21 -0.01 0.11 -0.13 4 1 -0.01 0.06 -0.03 0.07 0.24 -0.13 -0.02 -0.13 0.04 5 6 -0.01 -0.11 -0.04 -0.07 -0.03 -0.05 0.00 0.08 0.04 6 6 0.09 -0.14 -0.03 0.16 0.09 0.04 -0.15 -0.01 0.07 7 1 0.33 -0.02 0.20 0.06 -0.14 -0.31 -0.18 0.12 0.23 8 1 0.02 0.10 -0.26 0.14 -0.17 0.35 -0.19 0.13 -0.05 9 6 0.12 0.09 0.04 0.02 0.02 -0.05 0.07 0.06 -0.09 10 1 0.26 0.02 0.00 -0.21 0.18 -0.01 0.11 0.30 -0.24 11 6 -0.07 0.16 -0.05 0.01 -0.03 -0.04 0.07 -0.01 -0.07 12 1 -0.44 0.28 -0.23 0.08 -0.01 0.16 -0.16 0.14 0.08 13 1 0.04 -0.16 0.04 -0.25 0.25 -0.04 -0.24 0.12 0.03 14 1 -0.17 -0.04 -0.10 0.22 -0.07 0.19 0.34 -0.30 0.28 15 6 -0.07 -0.01 0.07 -0.03 -0.02 -0.03 0.04 0.02 -0.05 16 1 0.00 0.02 -0.03 0.18 -0.04 -0.14 -0.01 -0.03 0.07 17 1 -0.14 0.08 0.16 0.08 0.03 0.04 0.17 -0.09 -0.17 18 1 -0.05 0.05 0.06 -0.09 0.08 0.18 -0.01 -0.06 0.03 19 8 0.01 0.07 0.03 0.00 0.05 0.02 0.00 -0.05 -0.02 20 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 8 -0.01 -0.10 0.13 -0.03 -0.05 0.09 0.05 0.01 0.14 22 8 -0.04 -0.05 -0.06 -0.01 0.00 -0.02 -0.07 -0.08 -0.11 23 1 -0.04 -0.03 -0.05 -0.02 -0.04 -0.03 -0.03 0.02 -0.03 25 26 27 A A A Frequencies -- 956.9961 977.4822 1002.5607 Red. masses -- 1.4417 2.0267 2.1952 Frc consts -- 0.7779 1.1409 1.3000 IR Inten -- 0.7221 1.6777 6.8284 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.40 -0.22 -0.07 0.20 -0.18 0.06 -0.10 0.11 2 6 0.03 -0.11 -0.03 0.06 0.03 -0.05 -0.04 -0.02 0.02 3 1 -0.12 -0.22 0.35 -0.07 0.12 -0.06 0.05 -0.10 0.07 4 1 -0.06 -0.09 0.34 -0.05 -0.13 0.12 0.03 0.12 -0.08 5 6 0.05 0.01 -0.08 0.05 -0.10 -0.01 -0.04 0.06 0.01 6 6 0.00 0.00 0.01 -0.01 0.03 -0.06 0.07 -0.06 0.01 7 1 -0.04 0.01 0.01 0.11 -0.05 -0.13 0.10 -0.01 0.09 8 1 -0.04 0.02 0.01 -0.22 0.06 0.03 0.38 -0.11 -0.12 9 6 0.00 0.00 0.00 -0.06 0.07 0.01 -0.03 -0.04 0.04 10 1 -0.03 0.02 0.01 -0.15 0.27 -0.04 0.17 -0.03 -0.07 11 6 0.00 0.00 -0.01 0.00 -0.11 0.05 -0.06 0.00 0.08 12 1 0.00 0.01 0.01 0.43 -0.26 0.21 0.20 -0.16 -0.05 13 1 -0.04 0.03 0.00 0.02 0.16 -0.08 0.24 -0.09 -0.04 14 1 0.03 -0.01 0.02 0.03 0.18 0.00 -0.31 0.29 -0.26 15 6 -0.04 0.10 0.05 0.00 -0.03 0.08 -0.03 0.03 -0.07 16 1 -0.26 -0.02 0.40 -0.09 0.08 -0.03 0.12 -0.08 0.01 17 1 0.18 -0.17 -0.24 -0.31 0.11 0.22 0.29 -0.08 -0.18 18 1 -0.15 -0.14 0.18 0.12 0.02 -0.22 -0.16 0.00 0.27 19 8 0.01 0.01 -0.01 0.00 0.04 0.01 0.00 -0.02 -0.01 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.05 0.08 0.06 0.09 0.14 0.05 22 8 0.00 0.00 0.00 -0.05 -0.07 -0.08 -0.06 -0.08 -0.10 23 1 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.01 0.08 0.03 28 29 30 A A A Frequencies -- 1021.3864 1082.2378 1121.5828 Red. masses -- 1.3627 2.0183 2.1113 Frc consts -- 0.8376 1.3928 1.5648 IR Inten -- 1.2316 7.1368 5.1530 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.00 0.13 0.03 -0.14 0.10 -0.05 -0.30 0.15 2 6 -0.10 -0.02 -0.05 -0.04 0.04 0.01 -0.01 0.04 0.08 3 1 0.12 -0.30 0.24 0.05 0.03 -0.07 0.06 0.15 -0.22 4 1 0.10 0.42 -0.26 0.04 0.12 -0.17 0.00 -0.12 -0.12 5 6 -0.01 0.00 0.01 -0.06 -0.01 0.04 0.00 -0.03 -0.09 6 6 -0.01 -0.02 0.03 0.02 -0.10 -0.03 0.04 -0.02 -0.04 7 1 -0.10 0.05 0.11 0.50 -0.12 0.09 -0.04 0.03 0.01 8 1 -0.02 0.01 -0.01 -0.09 0.10 -0.19 -0.36 0.12 0.05 9 6 0.00 -0.03 0.02 -0.03 0.18 -0.01 0.16 -0.08 0.13 10 1 0.00 0.00 0.01 -0.12 0.28 -0.02 -0.01 -0.06 0.23 11 6 0.00 0.01 -0.02 0.02 -0.07 0.04 -0.12 -0.02 -0.09 12 1 -0.05 0.04 -0.01 0.24 -0.15 0.12 0.11 -0.04 0.16 13 1 -0.05 0.02 0.00 0.08 0.04 -0.04 -0.36 0.42 -0.17 14 1 0.02 -0.03 0.02 0.04 0.08 0.02 0.04 0.20 0.04 15 6 0.10 0.01 0.05 0.04 0.08 -0.04 -0.01 0.05 0.01 16 1 -0.31 0.11 0.17 -0.15 -0.02 0.25 -0.11 0.01 0.15 17 1 -0.24 -0.03 -0.03 0.22 -0.17 -0.32 0.04 -0.05 -0.10 18 1 0.24 -0.14 -0.44 -0.03 -0.16 0.01 -0.06 -0.05 0.07 19 8 0.01 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 21 8 0.02 0.03 0.00 -0.05 -0.09 -0.03 -0.01 0.05 -0.04 22 8 -0.01 -0.02 -0.02 0.02 0.02 0.04 0.00 -0.01 0.00 23 1 0.01 0.03 0.02 -0.02 -0.07 -0.05 0.01 0.02 0.06 31 32 33 A A A Frequencies -- 1156.5039 1183.7622 1224.1196 Red. masses -- 1.9515 2.2651 2.6414 Frc consts -- 1.5379 1.8701 2.3320 IR Inten -- 24.4647 26.3920 14.1836 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.16 -0.07 0.11 0.06 0.04 -0.02 0.38 -0.26 2 6 0.00 -0.03 -0.04 -0.04 -0.07 -0.02 0.06 -0.01 -0.11 3 1 -0.04 -0.10 0.14 0.02 -0.22 0.21 -0.19 0.01 0.14 4 1 0.00 0.09 0.07 0.00 0.12 0.07 -0.02 0.08 0.23 5 6 0.01 0.04 0.06 0.11 0.17 -0.01 -0.14 0.02 0.26 6 6 -0.06 0.03 0.09 -0.01 -0.11 -0.08 -0.03 0.03 -0.08 7 1 -0.14 0.06 0.11 -0.16 0.14 0.21 0.40 -0.11 -0.13 8 1 -0.06 0.02 0.10 0.21 0.00 -0.34 -0.04 -0.04 0.01 9 6 0.17 0.04 -0.09 0.00 0.10 0.13 0.04 -0.06 0.10 10 1 0.52 0.04 -0.29 -0.16 0.28 0.13 -0.02 -0.24 0.24 11 6 -0.11 -0.04 0.03 0.01 -0.04 -0.05 -0.02 0.00 -0.07 12 1 0.29 -0.21 0.05 0.03 0.01 0.15 -0.07 0.06 0.07 13 1 0.07 0.20 -0.17 -0.16 0.14 -0.03 -0.22 0.15 -0.03 14 1 -0.19 0.36 -0.16 0.17 -0.01 0.12 0.10 -0.03 0.07 15 6 0.01 -0.04 -0.01 -0.06 -0.08 0.00 0.05 -0.01 -0.07 16 1 0.08 0.00 -0.11 0.21 -0.02 -0.26 0.13 -0.04 -0.09 17 1 -0.03 0.04 0.08 -0.06 0.15 0.28 0.17 -0.08 -0.15 18 1 0.04 0.05 -0.03 -0.03 0.21 0.10 0.07 -0.04 -0.14 19 8 -0.01 0.00 0.00 -0.04 0.00 -0.02 -0.03 0.00 -0.04 20 8 0.00 0.00 0.00 0.03 -0.01 0.02 0.04 0.00 0.02 21 8 -0.05 -0.05 -0.02 -0.01 -0.01 -0.05 0.01 0.04 0.00 22 8 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 23 1 -0.02 -0.08 -0.04 0.01 0.02 0.03 0.02 0.04 0.05 34 35 36 A A A Frequencies -- 1267.3191 1283.3930 1324.8205 Red. masses -- 1.7166 6.5591 2.3010 Frc consts -- 1.6244 6.3652 2.3795 IR Inten -- 21.2811 1.0465 15.6319 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.02 -0.10 0.20 0.11 0.08 -0.09 -0.06 -0.06 2 6 0.06 0.00 0.02 -0.07 0.01 -0.06 0.05 -0.04 0.01 3 1 -0.10 0.11 -0.01 0.10 -0.13 0.04 -0.15 -0.01 0.15 4 1 -0.02 -0.18 0.09 0.03 0.28 -0.09 -0.04 -0.14 0.20 5 6 -0.14 -0.01 -0.06 0.18 -0.04 0.19 -0.15 0.20 -0.08 6 6 -0.01 0.01 0.01 -0.06 -0.01 -0.09 0.06 -0.07 0.02 7 1 -0.17 0.05 0.02 -0.07 0.04 -0.01 0.25 -0.07 0.08 8 1 0.72 -0.26 -0.14 -0.39 0.13 -0.05 -0.35 0.15 0.02 9 6 0.00 0.05 0.08 0.00 -0.01 0.02 0.06 -0.03 -0.08 10 1 0.26 0.14 -0.11 -0.06 -0.07 0.10 -0.53 0.04 0.20 11 6 0.00 -0.02 -0.04 0.01 -0.01 -0.02 -0.01 0.02 0.05 12 1 0.01 0.01 0.11 -0.03 0.02 0.02 0.01 -0.04 -0.14 13 1 -0.09 0.07 -0.03 -0.06 0.03 0.00 0.12 -0.03 0.00 14 1 0.10 0.02 0.07 0.04 -0.02 0.02 -0.13 0.03 -0.08 15 6 0.05 0.00 0.03 -0.07 0.02 -0.06 0.04 -0.06 0.03 16 1 -0.09 0.07 0.00 0.24 -0.15 0.00 -0.09 0.14 -0.18 17 1 -0.12 -0.04 -0.05 0.29 0.01 -0.03 -0.16 0.00 0.06 18 1 0.10 -0.09 -0.17 -0.14 0.03 0.18 0.15 0.12 -0.16 19 8 0.09 -0.02 0.04 0.35 -0.04 0.16 0.08 -0.05 0.03 20 8 -0.07 0.02 -0.03 -0.35 0.05 -0.16 -0.05 0.02 -0.02 21 8 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.01 0.00 0.02 22 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.01 0.02 0.02 0.01 0.02 0.02 -0.03 -0.05 -0.06 37 38 39 A A A Frequencies -- 1340.3052 1383.4708 1398.1075 Red. masses -- 1.2814 1.2058 1.1805 Frc consts -- 1.3562 1.3598 1.3596 IR Inten -- 1.8160 11.3882 55.0570 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.11 0.08 0.03 -0.03 0.03 -0.02 0.02 -0.01 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.04 -0.08 0.08 0.03 -0.04 0.03 0.00 0.01 -0.02 4 1 -0.04 -0.05 0.05 -0.03 -0.04 0.04 0.02 0.01 -0.04 5 6 0.03 0.07 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.00 6 6 -0.03 0.01 0.04 0.01 0.02 0.00 -0.02 0.00 0.01 7 1 0.53 -0.20 -0.10 0.27 -0.10 -0.07 -0.10 0.00 -0.01 8 1 -0.07 0.05 0.02 -0.18 0.05 0.09 0.12 0.01 -0.09 9 6 -0.07 0.04 0.01 -0.03 -0.07 0.05 0.03 0.05 -0.06 10 1 0.48 -0.53 0.02 0.21 0.48 -0.39 -0.18 -0.30 0.25 11 6 -0.01 -0.02 -0.05 0.04 0.00 0.02 -0.03 0.00 0.00 12 1 0.08 -0.02 0.11 -0.18 0.08 -0.07 0.12 -0.06 0.02 13 1 -0.08 0.00 -0.02 -0.10 0.07 0.05 0.12 -0.06 -0.05 14 1 0.13 -0.09 0.11 -0.11 0.03 -0.14 0.07 -0.01 0.10 15 6 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.06 0.04 -0.03 -0.03 0.02 -0.02 0.02 -0.01 0.00 17 1 -0.06 0.04 0.08 0.00 0.00 0.01 0.00 -0.01 -0.01 18 1 0.02 0.09 0.01 0.01 0.05 0.00 0.00 -0.03 -0.02 19 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.05 -0.01 0.02 22 8 0.00 0.00 0.00 0.02 -0.02 -0.01 0.03 -0.02 -0.03 23 1 -0.01 -0.01 -0.03 0.19 0.34 0.41 0.28 0.53 0.60 40 41 42 A A A Frequencies -- 1409.0248 1412.8601 1415.8532 Red. masses -- 1.2922 1.4873 1.3693 Frc consts -- 1.5115 1.7492 1.6173 IR Inten -- 13.2207 17.2099 31.4371 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.25 -0.06 -0.09 0.14 -0.10 0.05 -0.12 0.06 2 6 -0.01 -0.06 0.05 0.02 -0.04 0.02 -0.01 0.04 -0.03 3 1 -0.05 0.14 -0.26 -0.18 0.15 -0.11 0.09 -0.11 0.12 4 1 0.12 0.20 -0.13 0.10 0.19 -0.04 -0.09 -0.15 0.07 5 6 0.01 0.02 -0.04 -0.06 0.02 0.03 0.02 -0.01 0.01 6 6 0.01 0.00 0.01 0.14 -0.04 -0.03 -0.05 0.02 0.00 7 1 0.05 -0.03 -0.02 -0.38 0.16 0.09 0.18 -0.06 -0.05 8 1 -0.06 0.04 0.00 -0.39 0.13 0.11 0.07 -0.04 -0.01 9 6 -0.01 -0.01 0.01 -0.08 0.03 0.02 0.05 -0.07 0.03 10 1 0.07 0.04 -0.07 0.33 -0.06 -0.16 -0.10 0.32 -0.10 11 6 -0.01 0.02 -0.01 -0.03 0.03 -0.04 -0.09 0.10 -0.04 12 1 0.09 -0.02 0.03 0.23 -0.04 0.16 0.48 -0.14 0.10 13 1 0.03 -0.09 0.02 0.06 -0.25 0.06 0.24 -0.43 0.06 14 1 0.02 -0.07 0.05 0.11 -0.14 0.15 0.12 -0.34 0.28 15 6 -0.08 0.03 0.10 0.04 -0.02 -0.04 0.00 0.00 0.00 16 1 0.42 0.05 -0.30 -0.17 0.01 0.06 0.00 -0.02 0.02 17 1 0.25 -0.27 -0.25 -0.10 0.07 0.06 0.01 0.02 0.02 18 1 0.11 -0.11 -0.46 -0.03 0.07 0.18 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.01 -0.01 -0.02 0.03 0.06 0.06 -0.02 -0.03 -0.03 43 44 45 A A A Frequencies -- 1429.2127 1466.8700 1478.0197 Red. masses -- 1.2948 1.0792 1.0572 Frc consts -- 1.5583 1.3681 1.3608 IR Inten -- 6.3935 3.8271 1.5296 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.37 0.07 0.08 0.20 0.01 0.43 0.21 0.20 2 6 0.01 0.09 -0.06 -0.02 -0.01 0.02 -0.03 0.00 -0.02 3 1 0.09 -0.23 0.41 0.18 -0.04 -0.15 0.29 -0.04 -0.29 4 1 -0.18 -0.35 0.15 -0.02 -0.09 -0.05 -0.16 -0.13 0.33 5 6 -0.02 -0.01 0.02 0.00 0.00 -0.01 -0.02 0.00 0.01 6 6 0.07 -0.02 -0.03 -0.02 0.01 -0.07 0.02 -0.01 0.02 7 1 -0.25 0.17 0.16 0.24 0.32 0.47 -0.16 -0.10 -0.17 8 1 -0.18 -0.02 0.14 -0.01 -0.43 0.45 0.00 0.17 -0.18 9 6 -0.04 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 10 1 0.12 -0.11 -0.03 -0.02 -0.03 0.02 0.01 -0.01 0.01 11 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 0.05 -0.02 0.00 -0.03 0.00 0.01 0.05 13 1 -0.01 -0.01 0.01 0.08 0.02 -0.05 -0.03 -0.03 0.02 14 1 0.02 0.04 0.00 0.05 0.02 0.06 -0.01 0.03 -0.02 15 6 -0.04 0.03 0.04 0.01 -0.01 0.01 0.03 0.00 0.02 16 1 0.27 0.00 -0.14 -0.10 0.13 -0.14 -0.06 0.19 -0.24 17 1 0.11 -0.15 -0.16 -0.10 -0.09 -0.11 -0.22 -0.17 -0.22 18 1 0.03 -0.14 -0.23 -0.02 0.06 0.14 -0.06 -0.04 0.18 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.02 0.03 0.03 0.01 0.02 0.03 0.00 -0.01 -0.01 46 47 48 A A A Frequencies -- 1490.3539 1497.7852 1502.5782 Red. masses -- 1.0476 1.0485 1.0846 Frc consts -- 1.3709 1.3859 1.4428 IR Inten -- 4.5786 8.2408 4.7579 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.21 0.19 0.03 -0.02 0.02 0.14 0.33 0.01 2 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.00 0.02 3 1 -0.29 0.21 -0.10 -0.03 0.03 -0.02 0.38 -0.12 -0.20 4 1 -0.02 0.32 0.44 0.00 0.04 0.05 -0.09 -0.29 -0.04 5 6 0.00 0.00 -0.03 0.00 0.01 -0.01 -0.05 0.03 -0.01 6 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 7 1 0.08 0.07 0.11 0.08 0.00 0.03 -0.02 0.01 0.02 8 1 0.00 -0.10 0.11 -0.01 -0.03 0.04 -0.04 0.01 0.02 9 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.00 0.00 10 1 0.00 0.01 -0.01 -0.08 0.03 0.00 0.03 -0.02 -0.01 11 6 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 12 1 0.01 -0.03 -0.10 -0.18 0.25 0.61 0.00 -0.01 -0.04 13 1 0.04 0.06 -0.04 0.03 -0.43 0.16 0.02 0.03 -0.02 14 1 0.01 -0.06 0.03 0.09 0.52 -0.06 0.01 -0.01 0.02 15 6 0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 16 1 0.26 -0.17 0.12 0.04 -0.05 0.05 0.18 -0.32 0.36 17 1 -0.22 0.12 0.09 0.00 0.04 0.05 0.13 0.28 0.32 18 1 -0.09 -0.39 -0.02 0.00 -0.05 -0.03 0.04 -0.17 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1508.8518 1515.2914 3055.1679 Red. masses -- 1.0531 1.0581 1.0356 Frc consts -- 1.4126 1.4315 5.6955 IR Inten -- 3.9458 7.5482 13.7529 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.04 0.05 0.24 -0.09 0.16 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 3 1 -0.03 0.03 -0.02 -0.08 0.10 -0.12 0.00 0.00 0.00 4 1 -0.02 0.04 0.09 -0.07 0.12 0.32 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 -0.02 -0.04 -0.06 -0.05 0.07 0.08 0.02 0.09 -0.06 8 1 -0.03 0.05 -0.03 0.05 -0.08 0.06 -0.03 -0.05 -0.04 9 6 -0.02 -0.02 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 10 1 0.02 0.06 -0.06 -0.01 -0.03 0.03 0.00 0.01 0.01 11 6 -0.04 -0.02 0.01 0.01 0.01 0.00 -0.04 0.03 -0.02 12 1 -0.29 0.06 -0.18 0.09 -0.03 0.04 -0.23 -0.46 0.13 13 1 0.53 0.12 -0.35 -0.15 -0.03 0.10 0.25 0.24 0.49 14 1 0.38 0.26 0.37 -0.12 -0.08 -0.11 0.41 -0.09 -0.40 15 6 -0.01 -0.01 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 16 1 -0.09 0.02 0.01 -0.26 0.02 0.11 0.00 0.01 0.01 17 1 0.16 -0.01 0.01 0.50 0.01 0.08 0.00 -0.01 0.01 18 1 0.06 0.17 -0.06 0.17 0.48 -0.21 -0.01 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 -0.01 -0.03 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3058.9541 3067.8745 3071.5851 Red. masses -- 1.0362 1.0594 1.0388 Frc consts -- 5.7127 5.8748 5.7744 IR Inten -- 10.1099 20.9555 3.7399 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.04 0.09 -0.05 -0.14 -0.24 0.13 0.39 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 3 1 -0.03 -0.06 -0.03 0.10 0.17 0.10 -0.28 -0.45 -0.26 4 1 0.05 -0.02 0.01 -0.19 0.05 -0.05 0.50 -0.15 0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 -0.02 0.06 0.00 -0.01 0.02 7 1 0.03 0.12 -0.08 0.14 0.63 -0.43 0.04 0.21 -0.15 8 1 -0.04 -0.07 -0.06 -0.18 -0.34 -0.28 -0.06 -0.11 -0.09 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 10 1 0.01 0.01 0.01 0.06 0.06 0.11 0.03 0.03 0.06 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.00 0.01 0.03 -0.01 0.00 0.01 0.00 13 1 -0.01 -0.01 -0.03 -0.04 -0.04 -0.08 -0.01 -0.01 -0.03 14 1 -0.02 0.00 0.02 -0.06 0.02 0.06 -0.02 0.00 0.01 15 6 0.02 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 16 1 0.20 0.45 0.27 -0.03 -0.07 -0.04 -0.03 -0.07 -0.04 17 1 -0.03 -0.49 0.39 0.01 0.06 -0.05 0.01 0.08 -0.07 18 1 -0.44 0.10 -0.18 0.07 -0.02 0.03 0.08 -0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3079.4876 3120.3419 3135.1480 Red. masses -- 1.0852 1.0995 1.1027 Frc consts -- 6.0636 6.3077 6.3862 IR Inten -- 5.6251 1.7441 17.6786 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 4 1 -0.02 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 -0.03 -0.08 -0.02 0.00 -0.01 0.00 7 1 -0.03 -0.17 0.12 0.08 0.38 -0.27 0.00 0.03 -0.02 8 1 -0.02 -0.02 -0.02 0.32 0.58 0.51 0.02 0.05 0.04 9 6 -0.04 -0.03 -0.06 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 10 1 0.42 0.42 0.75 0.05 0.05 0.09 0.07 0.07 0.13 11 6 0.00 0.01 0.01 0.01 0.01 0.00 0.00 -0.05 -0.08 12 1 -0.03 -0.06 0.02 -0.05 -0.11 0.03 0.10 0.20 -0.08 13 1 -0.04 -0.05 -0.09 -0.04 -0.04 -0.09 0.32 0.29 0.62 14 1 0.06 -0.01 -0.06 -0.01 0.01 0.01 -0.41 0.09 0.39 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.00 0.01 0.01 -0.04 -0.09 -0.05 -0.02 -0.05 -0.03 17 1 0.00 0.00 0.00 0.00 -0.08 0.06 0.00 -0.04 0.04 18 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3137.0916 3138.0006 3148.2547 Red. masses -- 1.1025 1.1020 1.1028 Frc consts -- 6.3927 6.3937 6.4399 IR Inten -- 6.3041 30.2515 2.5731 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.03 0.02 -0.01 -0.03 0.11 -0.04 -0.15 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.05 0.03 0.04 3 1 0.03 0.04 0.02 -0.03 -0.04 -0.02 -0.28 -0.46 -0.25 4 1 0.04 -0.01 0.01 -0.04 0.01 -0.01 -0.45 0.15 -0.12 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 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.02 0.10 -0.07 0.00 -0.02 0.01 8 1 -0.02 -0.03 -0.03 0.05 0.10 0.09 -0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.02 0.02 0.04 0.00 0.00 0.00 11 6 -0.04 -0.03 0.03 -0.05 -0.05 0.03 0.00 0.00 0.00 12 1 0.19 0.40 -0.11 0.27 0.58 -0.16 -0.01 -0.01 0.00 13 1 0.01 0.01 0.04 0.06 0.05 0.13 0.00 0.00 -0.01 14 1 0.26 -0.07 -0.25 0.30 -0.08 -0.30 0.00 0.00 0.00 15 6 0.01 0.07 -0.01 -0.01 -0.05 0.00 -0.04 0.01 -0.03 16 1 -0.20 -0.45 -0.29 0.14 0.31 0.20 0.05 0.14 0.08 17 1 -0.03 -0.43 0.36 0.02 0.30 -0.25 -0.02 -0.19 0.15 18 1 0.05 0.00 0.02 -0.04 0.00 -0.01 0.48 -0.11 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3152.2888 3161.8201 3838.3454 Red. masses -- 1.1021 1.1032 1.0685 Frc consts -- 6.4523 6.4982 9.2746 IR Inten -- 17.4491 11.1288 41.2837 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.05 0.18 -0.41 0.21 0.66 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.07 -0.04 -0.05 0.00 0.00 0.00 3 1 0.22 0.36 0.20 0.07 0.09 0.05 0.00 0.00 0.00 4 1 0.29 -0.10 0.08 -0.52 0.16 -0.16 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.01 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 0.29 0.17 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.02 -0.17 0.13 0.00 0.03 -0.02 0.00 0.00 0.00 18 1 0.62 -0.14 0.23 -0.06 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.06 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.96 0.18 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 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 -- 837.932742287.979992474.15331 X 0.99881 -0.04793 -0.00890 Y 0.04745 0.99770 -0.04831 Z 0.01120 0.04783 0.99879 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10337 0.03786 0.03501 Rotational constants (GHZ): 2.15380 0.78879 0.72944 Zero-point vibrational energy 507831.6 (Joules/Mol) 121.37466 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.31 101.26 150.58 200.19 251.78 (Kelvin) 286.38 338.08 349.70 357.36 382.78 429.17 445.82 470.87 547.63 603.79 613.24 738.86 839.93 895.59 1082.90 1190.64 1236.15 1299.68 1360.48 1376.90 1406.38 1442.46 1469.55 1557.10 1613.71 1663.95 1703.17 1761.23 1823.39 1846.51 1906.12 1928.40 1990.50 2011.56 2027.27 2032.79 2037.09 2056.32 2110.50 2126.54 2144.28 2154.98 2161.87 2170.90 2180.16 4395.70 4401.15 4413.98 4419.32 4430.69 4489.47 4510.77 4513.57 4514.88 4529.63 4535.43 4549.15 5522.52 Zero-point correction= 0.193423 (Hartree/Particle) Thermal correction to Energy= 0.205778 Thermal correction to Enthalpy= 0.206722 Thermal correction to Gibbs Free Energy= 0.154625 Sum of electronic and zero-point Energies= -536.992025 Sum of electronic and thermal Energies= -536.979670 Sum of electronic and thermal Enthalpies= -536.978726 Sum of electronic and thermal Free Energies= -537.030823 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.127 44.456 109.648 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.940 Vibrational 127.350 38.494 37.421 Vibration 1 0.594 1.982 5.411 Vibration 2 0.598 1.968 4.143 Vibration 3 0.605 1.946 3.366 Vibration 4 0.615 1.914 2.816 Vibration 5 0.627 1.873 2.381 Vibration 6 0.637 1.841 2.142 Vibration 7 0.655 1.787 1.841 Vibration 8 0.659 1.774 1.780 Vibration 9 0.662 1.765 1.742 Vibration 10 0.672 1.735 1.622 Vibration 11 0.691 1.677 1.426 Vibration 12 0.699 1.655 1.363 Vibration 13 0.711 1.621 1.274 Vibration 14 0.750 1.511 1.037 Vibration 15 0.782 1.428 0.893 Vibration 16 0.788 1.413 0.871 Vibration 17 0.869 1.220 0.625 Vibration 18 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.754634D-71 -71.122264 -163.765065 Total V=0 0.701248D+18 17.845872 41.091638 Vib (Bot) 0.676434D-85 -85.169775 -196.110653 Vib (Bot) 1 0.558531D+01 0.747047 1.720140 Vib (Bot) 2 0.293044D+01 0.466932 1.075151 Vib (Bot) 3 0.195916D+01 0.292069 0.672513 Vib (Bot) 4 0.146169D+01 0.164856 0.379595 Vib (Bot) 5 0.114969D+01 0.060580 0.139491 Vib (Bot) 6 0.100213D+01 0.000923 0.002126 Vib (Bot) 7 0.836347D+00 -0.077613 -0.178711 Vib (Bot) 8 0.805603D+00 -0.093879 -0.216165 Vib (Bot) 9 0.786397D+00 -0.104358 -0.240294 Vib (Bot) 10 0.727872D+00 -0.137945 -0.317631 Vib (Bot) 11 0.638176D+00 -0.195059 -0.449141 Vib (Bot) 12 0.610308D+00 -0.214451 -0.493792 Vib (Bot) 13 0.571883D+00 -0.242693 -0.558821 Vib (Bot) 14 0.474817D+00 -0.323474 -0.744825 Vib (Bot) 15 0.418521D+00 -0.378282 -0.871027 Vib (Bot) 16 0.409997D+00 -0.387220 -0.891606 Vib (Bot) 17 0.316178D+00 -0.500069 -1.151450 Vib (Bot) 18 0.260035D+00 -0.584968 -1.346939 Vib (V=0) 0.628580D+04 3.798361 8.746049 Vib (V=0) 1 0.610764D+01 0.785874 1.809541 Vib (V=0) 2 0.347278D+01 0.540678 1.244957 Vib (V=0) 3 0.252195D+01 0.401737 0.925033 Vib (V=0) 4 0.204485D+01 0.310660 0.715322 Vib (V=0) 5 0.175371D+01 0.243957 0.561732 Vib (V=0) 6 0.161994D+01 0.209498 0.482388 Vib (V=0) 7 0.147441D+01 0.168619 0.388259 Vib (V=0) 8 0.144815D+01 0.160815 0.370290 Vib (V=0) 9 0.143189D+01 0.155910 0.358996 Vib (V=0) 10 0.138306D+01 0.140841 0.324299 Vib (V=0) 11 0.131072D+01 0.117510 0.270578 Vib (V=0) 12 0.128897D+01 0.110243 0.253844 Vib (V=0) 13 0.125964D+01 0.100246 0.230824 Vib (V=0) 14 0.118953D+01 0.075375 0.173558 Vib (V=0) 15 0.115204D+01 0.061469 0.141537 Vib (V=0) 16 0.114660D+01 0.059414 0.136805 Vib (V=0) 17 0.109158D+01 0.038056 0.087627 Vib (V=0) 18 0.106358D+01 0.026769 0.061637 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.779633D+06 5.891890 13.566579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000965 -0.000004057 -0.000004904 2 6 0.000001471 -0.000004311 0.000008006 3 1 0.000002439 0.000005562 0.000001725 4 1 -0.000008113 0.000002826 -0.000004608 5 6 0.000007374 -0.000010727 -0.000003614 6 6 0.000002725 0.000003680 -0.000002209 7 1 -0.000003338 -0.000005482 0.000005140 8 1 0.000004020 0.000004187 0.000006898 9 6 0.000002263 0.000003514 0.000008032 10 1 -0.000002547 -0.000002261 -0.000005822 11 6 -0.000008490 0.000001132 0.000003582 12 1 -0.000002281 -0.000005515 0.000004085 13 1 0.000003533 0.000003089 0.000007395 14 1 0.000002397 0.000000504 -0.000003228 15 6 0.000004798 0.000004284 -0.000004514 16 1 0.000000819 0.000007446 0.000004081 17 1 0.000000118 -0.000004469 0.000001105 18 1 -0.000004236 0.000001923 -0.000003656 19 8 -0.000016927 0.000000236 -0.000010938 20 8 0.000007534 -0.000005160 -0.000001630 21 8 0.000009212 0.000002215 -0.000012965 22 8 -0.000021623 0.000010405 0.000019683 23 1 0.000017889 -0.000009021 -0.000011642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021623 RMS 0.000007039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021265 RMS 0.000004549 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 --- 0.00142 0.00210 0.00262 0.00273 0.00337 Eigenvalues --- 0.00629 0.00755 0.01358 0.03387 0.03605 Eigenvalues --- 0.03746 0.04012 0.04241 0.04437 0.04494 Eigenvalues --- 0.04510 0.04587 0.04640 0.05551 0.06472 Eigenvalues --- 0.07050 0.07328 0.07792 0.10897 0.12279 Eigenvalues --- 0.12317 0.12659 0.13168 0.13259 0.13948 Eigenvalues --- 0.14319 0.14714 0.14916 0.17599 0.17926 Eigenvalues --- 0.18414 0.18908 0.20132 0.21738 0.22919 Eigenvalues --- 0.27312 0.28031 0.28980 0.30662 0.31162 Eigenvalues --- 0.32378 0.33326 0.33695 0.34106 0.34160 Eigenvalues --- 0.34270 0.34373 0.34434 0.34471 0.34671 Eigenvalues --- 0.34808 0.34891 0.35066 0.35249 0.36075 Eigenvalues --- 0.44274 0.52820 0.53316 Angle between quadratic step and forces= 76.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012816 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 0.00000 0.00000 0.00002 0.00002 2.05414 R2 2.05834 0.00001 0.00000 0.00002 0.00002 2.05835 R3 2.05599 0.00001 0.00000 0.00003 0.00003 2.05602 R4 2.86837 0.00000 0.00000 0.00000 0.00000 2.86836 R5 2.88330 0.00000 0.00000 0.00000 0.00000 2.88330 R6 2.87143 0.00000 0.00000 0.00001 0.00001 2.87144 R7 2.80279 0.00001 0.00000 0.00004 0.00004 2.80282 R8 2.06311 0.00001 0.00000 0.00002 0.00002 2.06313 R9 2.06033 0.00001 0.00000 0.00002 0.00002 2.06036 R10 2.88520 0.00000 0.00000 -0.00001 -0.00001 2.88519 R11 2.06395 0.00001 0.00000 0.00002 0.00002 2.06398 R12 2.87108 0.00000 0.00000 0.00000 0.00000 2.87107 R13 2.70001 0.00001 0.00000 0.00002 0.00002 2.70003 R14 2.05866 0.00001 0.00000 0.00002 0.00002 2.05868 R15 2.05996 0.00001 0.00000 0.00002 0.00002 2.05998 R16 2.05926 0.00000 0.00000 0.00002 0.00002 2.05927 R17 2.05905 0.00001 0.00000 0.00002 0.00002 2.05907 R18 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R19 2.05649 0.00000 0.00000 0.00002 0.00002 2.05650 R20 2.45135 -0.00001 0.00000 -0.00002 -0.00002 2.45133 R21 2.69514 0.00000 0.00000 0.00004 0.00004 2.69518 R22 1.81758 0.00002 0.00000 0.00004 0.00004 1.81762 A1 1.88106 0.00000 0.00000 0.00003 0.00003 1.88109 A2 1.90563 0.00000 0.00000 -0.00005 -0.00005 1.90558 A3 1.94607 0.00000 0.00000 -0.00002 -0.00002 1.94606 A4 1.90439 0.00000 0.00000 0.00000 0.00000 1.90439 A5 1.90705 0.00000 0.00000 0.00002 0.00002 1.90707 A6 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A7 2.00209 0.00000 0.00000 0.00002 0.00002 2.00212 A8 1.94911 0.00000 0.00000 -0.00004 -0.00004 1.94908 A9 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A10 1.93039 0.00000 0.00000 -0.00002 -0.00002 1.93036 A11 1.79266 0.00000 0.00000 0.00004 0.00004 1.79270 A12 1.88135 0.00000 0.00000 0.00001 0.00001 1.88136 A13 1.87655 0.00000 0.00000 -0.00003 -0.00003 1.87652 A14 1.89410 0.00000 0.00000 0.00002 0.00002 1.89412 A15 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A16 1.86107 0.00000 0.00000 -0.00002 -0.00002 1.86105 A17 1.88828 0.00000 0.00000 0.00000 0.00000 1.88828 A18 1.89287 0.00000 0.00000 0.00002 0.00002 1.89289 A19 1.91808 0.00000 0.00000 0.00000 0.00000 1.91807 A20 1.95509 -0.00001 0.00000 -0.00002 -0.00002 1.95506 A21 1.96333 0.00001 0.00000 0.00002 0.00002 1.96336 A22 1.90878 0.00000 0.00000 0.00001 0.00001 1.90878 A23 1.76013 0.00000 0.00000 -0.00001 -0.00001 1.76011 A24 1.94837 0.00000 0.00000 0.00001 0.00001 1.94838 A25 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A26 1.93723 0.00000 0.00000 0.00000 0.00000 1.93723 A27 1.92610 0.00000 0.00000 -0.00002 -0.00002 1.92608 A28 1.88639 0.00000 0.00000 0.00001 0.00001 1.88640 A29 1.88971 0.00000 0.00000 0.00001 0.00001 1.88972 A30 1.90278 0.00000 0.00000 0.00000 0.00000 1.90278 A31 1.91029 0.00000 0.00000 0.00002 0.00002 1.91031 A32 1.93758 0.00000 0.00000 -0.00001 -0.00001 1.93757 A33 1.92300 0.00000 0.00000 -0.00001 -0.00001 1.92299 A34 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A35 1.89556 0.00000 0.00000 -0.00001 -0.00001 1.89555 A36 1.90105 0.00000 0.00000 0.00000 0.00000 1.90105 A37 1.98158 0.00001 0.00000 0.00003 0.00003 1.98161 A38 1.90645 -0.00001 0.00000 -0.00003 -0.00003 1.90642 A39 1.77016 -0.00002 0.00000 -0.00010 -0.00010 1.77005 D1 1.05700 0.00000 0.00000 0.00031 0.00031 1.05731 D2 -3.01221 0.00000 0.00000 0.00027 0.00027 -3.01194 D3 -0.93836 0.00000 0.00000 0.00025 0.00025 -0.93811 D4 -1.02051 0.00000 0.00000 0.00027 0.00027 -1.02024 D5 1.19347 0.00000 0.00000 0.00023 0.00023 1.19370 D6 -3.01587 0.00000 0.00000 0.00021 0.00021 -3.01566 D7 -3.11009 0.00000 0.00000 0.00025 0.00025 -3.10984 D8 -0.89611 0.00000 0.00000 0.00020 0.00020 -0.89591 D9 1.17773 0.00000 0.00000 0.00019 0.00019 1.17792 D10 -3.04875 0.00000 0.00000 0.00006 0.00006 -3.04869 D11 1.22765 0.00000 0.00000 0.00009 0.00009 1.22774 D12 -0.92074 0.00000 0.00000 0.00005 0.00005 -0.92069 D13 1.01088 0.00000 0.00000 0.00012 0.00012 1.01100 D14 -0.99589 0.00000 0.00000 0.00014 0.00014 -0.99575 D15 3.13890 0.00000 0.00000 0.00010 0.00010 3.13900 D16 -0.99278 0.00000 0.00000 0.00009 0.00009 -0.99269 D17 -2.99956 0.00000 0.00000 0.00012 0.00012 -2.99944 D18 1.13523 0.00000 0.00000 0.00008 0.00008 1.13531 D19 -1.06587 0.00000 0.00000 0.00006 0.00006 -1.06581 D20 3.12489 0.00000 0.00000 0.00005 0.00005 3.12494 D21 1.01740 0.00000 0.00000 0.00006 0.00006 1.01745 D22 1.18651 0.00000 0.00000 0.00004 0.00004 1.18654 D23 -0.90592 0.00000 0.00000 0.00003 0.00003 -0.90589 D24 -3.01341 0.00000 0.00000 0.00004 0.00004 -3.01338 D25 3.13368 0.00000 0.00000 0.00008 0.00008 3.13376 D26 1.04125 0.00000 0.00000 0.00007 0.00007 1.04132 D27 -1.06624 0.00000 0.00000 0.00008 0.00008 -1.06616 D28 -1.00629 0.00000 0.00000 0.00025 0.00025 -1.00604 D29 -3.13460 0.00000 0.00000 0.00021 0.00021 -3.13439 D30 1.10962 0.00000 0.00000 0.00021 0.00021 1.10983 D31 -0.64673 0.00000 0.00000 0.00008 0.00008 -0.64665 D32 -2.77230 0.00000 0.00000 0.00009 0.00009 -2.77221 D33 1.29929 0.00000 0.00000 0.00008 0.00008 1.29936 D34 1.47518 0.00000 0.00000 0.00005 0.00005 1.47523 D35 -0.65039 0.00000 0.00000 0.00006 0.00006 -0.65033 D36 -2.86199 0.00000 0.00000 0.00005 0.00005 -2.86194 D37 -2.79576 0.00000 0.00000 0.00004 0.00004 -2.79572 D38 1.36186 0.00000 0.00000 0.00005 0.00005 1.36191 D39 -0.84974 0.00000 0.00000 0.00003 0.00003 -0.84970 D40 1.13298 0.00000 0.00000 -0.00014 -0.00014 1.13284 D41 -0.95431 0.00000 0.00000 -0.00015 -0.00015 -0.95447 D42 -3.06583 0.00000 0.00000 -0.00013 -0.00013 -3.06596 D43 -0.99791 0.00000 0.00000 -0.00012 -0.00012 -0.99803 D44 -3.08521 0.00000 0.00000 -0.00013 -0.00013 -3.08534 D45 1.08647 0.00000 0.00000 -0.00011 -0.00011 1.08635 D46 -2.93055 0.00000 0.00000 -0.00011 -0.00011 -2.93066 D47 1.26534 0.00000 0.00000 -0.00013 -0.00013 1.26521 D48 -0.84617 0.00000 0.00000 -0.00011 -0.00011 -0.84628 D49 1.07125 0.00000 0.00000 0.00006 0.00006 1.07131 D50 3.11375 0.00000 0.00000 0.00006 0.00006 3.11381 D51 -1.14394 0.00000 0.00000 0.00006 0.00006 -1.14387 D52 1.87895 0.00000 0.00000 0.00026 0.00026 1.87920 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-5.893160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5258 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5195 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4832 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5268 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5193 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4288 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0894 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0901 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2972 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4262 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7766 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1843 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.5017 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1134 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.2657 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9445 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.7116 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6758 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.7402 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.6031 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.7121 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.7936 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5183 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.524 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.0583 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6316 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1904 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.4535 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8978 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.0182 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.4907 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.3649 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.8478 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6334 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0375 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.9951 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3576 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0821 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.2726 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0212 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4518 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.0151 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1798 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6131 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6076 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9221 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5364 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.2318 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.4225 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.5614 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -172.5867 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -53.7643 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -58.4709 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 68.381 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -172.7966 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -178.1953 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -51.3433 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 67.4791 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -174.6808 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 70.3394 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -52.7544 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 57.9193 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -57.0605 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 179.8457 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -56.8823 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -171.8621 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 65.044 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.0698 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.043 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.2926 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 67.9817 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -51.9054 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.6559 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.5466 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6594 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.0911 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -57.6561 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.5993 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 63.5764 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -37.055 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -158.8412 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 74.4437 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 84.5215 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -37.2646 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -163.9797 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -160.185 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 78.0288 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -48.6863 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.9148 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.6782 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.6589 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -57.1763 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.7693 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 62.25 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -167.9082 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 72.4988 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -48.4819 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 61.3782 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 178.4045 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.5427 -DE/DX = 0.0 ! ! 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things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 4 days 23 hours 56 minutes 40.5 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 08:59:55 2017.