Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254790/Gau-35801.inp" -scrdir="/scratch/8254790/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35809. 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-p007.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 0.13028 1.78608 1.06629 6 0.92023 1.81122 0.3112 1 0.56426 2.41592 -0.52859 1 1.80168 2.29586 0.74446 6 1.27341 0.40799 -0.1738 6 0.11584 -0.37332 -0.81503 1 0.47724 -1.38846 -1.01044 1 -0.10717 0.07504 -1.79187 6 -1.19433 -0.47579 -0.01908 1 -0.9929 -0.5034 1.05983 6 -2.02595 -1.68917 -0.42681 1 -1.50933 -2.6129 -0.14092 1 -2.18886 -1.69959 -1.51124 1 -2.99918 -1.66985 0.07131 6 2.50216 0.41045 -1.08323 1 2.28155 0.9677 -2.00041 1 2.78936 -0.60936 -1.35482 1 3.3498 0.89173 -0.58389 8 1.65403 -0.28571 1.1075 8 2.02877 -1.53951 0.9362 8 -1.89246 0.75274 -0.31356 8 -3.07362 0.80837 0.54115 1 -2.87864 1.61582 1.05044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 estimate D2E/DX2 ! ! R2 R(2,3) 1.0944 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5261 estimate D2E/DX2 ! ! R5 R(5,6) 1.5368 estimate D2E/DX2 ! ! R6 R(5,15) 1.5287 estimate D2E/DX2 ! ! R7 R(5,19) 1.5059 estimate D2E/DX2 ! ! R8 R(6,7) 1.0951 estimate D2E/DX2 ! ! R9 R(6,8) 1.0977 estimate D2E/DX2 ! ! R10 R(6,9) 1.5364 estimate D2E/DX2 ! ! R11 R(9,10) 1.0979 estimate D2E/DX2 ! ! R12 R(9,11) 1.5265 estimate D2E/DX2 ! ! R13 R(9,21) 1.4434 estimate D2E/DX2 ! ! R14 R(11,12) 1.0963 estimate D2E/DX2 ! ! R15 R(11,13) 1.0966 estimate D2E/DX2 ! ! R16 R(11,14) 1.0935 estimate D2E/DX2 ! ! R17 R(15,16) 1.0956 estimate D2E/DX2 ! ! R18 R(15,17) 1.0937 estimate D2E/DX2 ! ! R19 R(15,18) 1.0952 estimate D2E/DX2 ! ! R20 R(19,20) 1.3198 estimate D2E/DX2 ! ! R21 R(21,22) 1.459 estimate D2E/DX2 ! ! R22 R(22,23) 0.9744 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.9228 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5736 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.4473 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7134 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.8446 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2635 estimate D2E/DX2 ! ! A7 A(2,5,6) 115.1988 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.938 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.2187 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.9808 estimate D2E/DX2 ! ! A11 A(6,5,19) 108.1319 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.6834 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2867 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.462 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.3924 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6706 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.1822 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.3615 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.752 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.2845 estimate D2E/DX2 ! ! A21 A(6,9,21) 104.4773 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0261 estimate D2E/DX2 ! ! A23 A(10,9,21) 108.0974 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.0118 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.083 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.647 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.4361 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6553 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.3911 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.5676 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6934 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9338 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.5838 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6163 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3009 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6461 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5123 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.7282 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.1247 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 59.8106 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -172.156 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.1774 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -59.7461 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 68.2873 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -176.734 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -179.5368 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -51.5033 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.4753 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -173.7846 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 71.3403 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -51.824 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 57.7049 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -57.1701 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 179.6655 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -60.1933 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -175.0683 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 61.7673 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.6359 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.368 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.7492 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.608 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.3881 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -175.0069 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -176.2216 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 63.7823 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -56.8365 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -178.9349 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 59.1066 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -60.8836 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -32.7269 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -156.1658 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 83.435 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 88.7705 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -34.6684 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -155.0676 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -155.9424 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 80.6187 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -39.7805 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 66.9145 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -53.1997 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -173.4341 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -56.9299 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -177.044 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 62.7215 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -176.5451 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 63.3407 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -56.8937 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -172.8799 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -54.8867 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 65.8742 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 118.5665 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 0.130281 1.786084 1.066289 2 6 0 0.920228 1.811217 0.311201 3 1 0 0.564260 2.415920 -0.528591 4 1 0 1.801675 2.295864 0.744461 5 6 0 1.273413 0.407990 -0.173802 6 6 0 0.115836 -0.373323 -0.815025 7 1 0 0.477243 -1.388464 -1.010444 8 1 0 -0.107170 0.075044 -1.791868 9 6 0 -1.194326 -0.475787 -0.019079 10 1 0 -0.992899 -0.503397 1.059832 11 6 0 -2.025947 -1.689173 -0.426813 12 1 0 -1.509334 -2.612904 -0.140920 13 1 0 -2.188855 -1.699585 -1.511238 14 1 0 -2.999175 -1.669851 0.071314 15 6 0 2.502156 0.410451 -1.083228 16 1 0 2.281548 0.967698 -2.000413 17 1 0 2.789356 -0.609362 -1.354822 18 1 0 3.349805 0.891728 -0.583892 19 8 0 1.654031 -0.285705 1.107503 20 8 0 2.028773 -1.539505 0.936200 21 8 0 -1.892462 0.752736 -0.313558 22 8 0 -3.073623 0.808369 0.541146 23 1 0 -2.878639 1.615820 1.050437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093072 0.000000 3 H 1.768806 1.094363 0.000000 4 H 1.776797 1.095238 1.779402 0.000000 5 C 2.178008 1.526111 2.158832 2.164795 0.000000 6 C 2.864016 2.586048 2.839543 3.521166 1.536750 7 H 3.809325 3.490120 3.835765 4.290464 2.135674 8 H 3.339626 2.914231 2.743426 3.874106 2.152905 9 C 2.837017 3.132221 3.422601 4.152236 2.625783 10 H 2.550157 3.094825 3.670183 3.967993 2.736540 11 C 4.353859 4.634365 4.855030 5.648282 3.917638 12 H 4.847348 5.067547 5.453362 5.986876 4.107379 13 H 4.916495 5.031244 5.048031 6.080799 4.268244 14 H 4.767280 5.247580 5.454492 6.263241 4.757364 15 C 3.484047 2.531615 2.843408 2.717702 1.528683 16 H 3.834367 2.812166 2.685644 3.086849 2.160120 17 H 4.320951 3.482596 3.845262 3.717908 2.174373 18 H 3.726702 2.747635 3.175765 2.476454 2.171078 19 O 2.572124 2.360010 3.341135 2.611149 1.505930 20 O 3.831545 3.584248 4.464952 3.846868 2.365462 21 O 2.657682 3.069516 2.974543 4.140929 3.187655 22 O 3.390679 4.124248 4.118586 5.101226 4.423593 23 H 3.013775 3.875054 3.871310 4.739348 4.494124 6 7 8 9 10 6 C 0.000000 7 H 1.095132 0.000000 8 H 1.097719 1.758982 0.000000 9 C 1.536409 2.147074 2.151303 0.000000 10 H 2.182041 2.688997 3.041595 1.097900 0.000000 11 C 2.543502 2.587858 2.942370 1.526482 2.164109 12 H 2.848038 2.490344 3.452066 2.163641 2.481639 13 H 2.748688 2.730507 2.749813 2.171015 3.077593 14 H 3.488535 3.651693 3.857434 2.165973 2.522484 15 C 2.526016 2.709551 2.724564 3.947380 4.200385 16 H 2.809589 3.128427 2.558573 4.253356 4.717120 17 H 2.737664 2.464034 3.008203 4.203781 4.488567 18 H 3.480278 3.692267 3.751914 4.778937 4.848431 19 O 2.463703 2.662068 3.411498 3.068950 2.656295 20 O 2.843606 2.493889 3.822483 3.525964 3.196765 21 O 2.356425 3.268928 2.414940 1.443392 2.067192 22 O 3.661727 4.454454 3.844550 2.344070 2.513797 23 H 4.050126 4.953271 4.258372 2.890605 2.836756 11 12 13 14 15 11 C 0.000000 12 H 1.096313 0.000000 13 H 1.096643 1.781480 0.000000 14 H 1.093470 1.775956 1.778194 0.000000 15 C 5.034185 5.110839 5.161495 5.993769 0.000000 16 H 5.299971 5.536173 5.228594 6.255778 1.095637 17 H 5.021388 4.895557 5.098592 6.055212 1.093739 18 H 5.965269 6.007487 6.184790 6.877538 1.095204 19 O 4.226829 4.120836 4.860518 4.964058 2.450153 20 O 4.280299 3.851048 4.878931 5.103458 2.846842 21 O 2.448176 3.391773 2.745208 2.691072 4.474619 22 O 2.876158 3.823261 3.359305 2.523462 5.821189 23 H 3.719184 4.601786 4.246162 3.430575 5.912563 16 17 18 19 20 16 H 0.000000 17 H 1.778138 0.000000 18 H 1.775803 1.778119 0.000000 19 O 3.409390 2.730707 2.668860 0.000000 20 O 3.869581 2.586974 3.157008 1.319769 0.000000 21 O 4.507111 4.985876 5.251073 3.959215 4.710875 22 O 5.929820 6.322909 6.521740 4.885537 5.630544 23 H 6.029534 6.546974 6.479881 4.915705 5.835394 21 22 23 21 O 0.000000 22 O 1.459025 0.000000 23 H 1.891545 0.974358 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 0.130281 -1.786084 -1.066289 2 6 0 0.920228 -1.811217 -0.311201 3 1 0 0.564260 -2.415920 0.528591 4 1 0 1.801675 -2.295864 -0.744461 5 6 0 1.273413 -0.407990 0.173802 6 6 0 0.115836 0.373323 0.815025 7 1 0 0.477243 1.388464 1.010444 8 1 0 -0.107170 -0.075044 1.791868 9 6 0 -1.194326 0.475787 0.019079 10 1 0 -0.992899 0.503397 -1.059832 11 6 0 -2.025947 1.689173 0.426813 12 1 0 -1.509334 2.612904 0.140920 13 1 0 -2.188855 1.699585 1.511238 14 1 0 -2.999175 1.669851 -0.071314 15 6 0 2.502156 -0.410451 1.083228 16 1 0 2.281548 -0.967698 2.000413 17 1 0 2.789356 0.609362 1.354822 18 1 0 3.349805 -0.891728 0.583892 19 8 0 1.654031 0.285705 -1.107503 20 8 0 2.028773 1.539505 -0.936200 21 8 0 -1.892462 -0.752736 0.313558 22 8 0 -3.073623 -0.808369 -0.541146 23 1 0 -2.878639 -1.615820 -1.050437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9723194 0.8072449 0.7035905 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 596.9717701505 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 = 596.9563251134 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.75D-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) = -537.183897951 A.U. after 20 cycles NFock= 20 Conv=0.45D-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 -- -19.36805 -19.32340 -19.31705 -19.31509 -10.37242 Alpha occ. eigenvalues -- -10.35160 -10.30348 -10.29261 -10.29217 -10.27884 Alpha occ. eigenvalues -- -1.28928 -1.22278 -1.02543 -0.99062 -0.89283 Alpha occ. eigenvalues -- -0.85904 -0.80635 -0.79876 -0.70144 -0.67146 Alpha occ. eigenvalues -- -0.62163 -0.60515 -0.60103 -0.58291 -0.57259 Alpha occ. eigenvalues -- -0.54898 -0.52988 -0.50855 -0.49701 -0.49295 Alpha occ. eigenvalues -- -0.48574 -0.48272 -0.47218 -0.46779 -0.44990 Alpha occ. eigenvalues -- -0.43426 -0.42062 -0.39943 -0.36653 -0.36601 Alpha occ. eigenvalues -- -0.35720 Alpha virt. eigenvalues -- 0.02776 0.03239 0.03691 0.04376 0.04876 Alpha virt. eigenvalues -- 0.05311 0.05674 0.05823 0.06836 0.07260 Alpha virt. eigenvalues -- 0.07682 0.08157 0.08909 0.09354 0.09889 Alpha virt. eigenvalues -- 0.10614 0.10963 0.11421 0.12118 0.12347 Alpha virt. eigenvalues -- 0.12553 0.12682 0.13173 0.13665 0.14063 Alpha virt. eigenvalues -- 0.14550 0.14829 0.15031 0.15239 0.16269 Alpha virt. eigenvalues -- 0.16565 0.17134 0.17256 0.17887 0.18184 Alpha virt. eigenvalues -- 0.18597 0.19361 0.19700 0.20236 0.20511 Alpha virt. eigenvalues -- 0.20842 0.21607 0.21706 0.22234 0.22962 Alpha virt. eigenvalues -- 0.23045 0.23636 0.24432 0.24601 0.25055 Alpha virt. eigenvalues -- 0.25415 0.25681 0.26501 0.27253 0.27574 Alpha virt. eigenvalues -- 0.27888 0.28495 0.28684 0.28794 0.29370 Alpha virt. eigenvalues -- 0.29906 0.30026 0.30920 0.31609 0.31912 Alpha virt. eigenvalues -- 0.32475 0.33392 0.33680 0.33992 0.34746 Alpha virt. eigenvalues -- 0.35017 0.35263 0.35391 0.36078 0.36407 Alpha virt. eigenvalues -- 0.36505 0.37207 0.37993 0.38221 0.38606 Alpha virt. eigenvalues -- 0.39069 0.39436 0.39915 0.40088 0.40283 Alpha virt. eigenvalues -- 0.40626 0.41038 0.41546 0.41993 0.42494 Alpha virt. eigenvalues -- 0.42704 0.43205 0.43429 0.43996 0.44020 Alpha virt. eigenvalues -- 0.45077 0.45223 0.45302 0.45966 0.46429 Alpha virt. eigenvalues -- 0.46665 0.47885 0.48259 0.48642 0.49102 Alpha virt. eigenvalues -- 0.49627 0.49968 0.50299 0.50535 0.51102 Alpha virt. eigenvalues -- 0.51269 0.51658 0.52243 0.53160 0.53671 Alpha virt. eigenvalues -- 0.53855 0.54673 0.54969 0.55654 0.56117 Alpha virt. eigenvalues -- 0.56811 0.56997 0.57651 0.58180 0.58378 Alpha virt. eigenvalues -- 0.59564 0.60307 0.60547 0.61051 0.61211 Alpha virt. eigenvalues -- 0.61821 0.62408 0.62906 0.63473 0.64353 Alpha virt. eigenvalues -- 0.64756 0.65384 0.65924 0.67211 0.68191 Alpha virt. eigenvalues -- 0.68974 0.69414 0.69987 0.70497 0.71621 Alpha virt. eigenvalues -- 0.72070 0.72703 0.73464 0.73623 0.74008 Alpha virt. eigenvalues -- 0.74088 0.75418 0.75856 0.76517 0.76933 Alpha virt. eigenvalues -- 0.77698 0.78469 0.78920 0.79413 0.80112 Alpha virt. eigenvalues -- 0.80556 0.80851 0.81871 0.82363 0.82764 Alpha virt. eigenvalues -- 0.83602 0.83788 0.84187 0.84804 0.85141 Alpha virt. eigenvalues -- 0.86321 0.87021 0.87531 0.88001 0.88504 Alpha virt. eigenvalues -- 0.89227 0.89459 0.89671 0.90483 0.90953 Alpha virt. eigenvalues -- 0.91262 0.91584 0.92335 0.92476 0.94056 Alpha virt. eigenvalues -- 0.94233 0.95036 0.95466 0.95598 0.96311 Alpha virt. eigenvalues -- 0.96709 0.97197 0.97480 0.98317 0.99242 Alpha virt. eigenvalues -- 0.99345 1.00111 1.00663 1.01134 1.01447 Alpha virt. eigenvalues -- 1.02015 1.03218 1.03759 1.03960 1.05062 Alpha virt. eigenvalues -- 1.05709 1.05929 1.06428 1.07245 1.07624 Alpha virt. eigenvalues -- 1.07817 1.08772 1.09243 1.09939 1.10248 Alpha virt. eigenvalues -- 1.10793 1.11522 1.11920 1.13128 1.13553 Alpha virt. eigenvalues -- 1.14152 1.15058 1.15171 1.16244 1.16723 Alpha virt. eigenvalues -- 1.18057 1.18253 1.18888 1.19617 1.20177 Alpha virt. eigenvalues -- 1.20297 1.20432 1.21314 1.23009 1.23342 Alpha virt. eigenvalues -- 1.23858 1.25065 1.25847 1.26240 1.27510 Alpha virt. eigenvalues -- 1.28150 1.29440 1.29650 1.30597 1.31210 Alpha virt. eigenvalues -- 1.31606 1.32212 1.32866 1.33219 1.34272 Alpha virt. eigenvalues -- 1.34945 1.35397 1.36235 1.36714 1.37615 Alpha virt. eigenvalues -- 1.38780 1.39971 1.40221 1.40942 1.41356 Alpha virt. eigenvalues -- 1.41973 1.42810 1.43089 1.44000 1.45279 Alpha virt. eigenvalues -- 1.46011 1.46660 1.46966 1.48105 1.48504 Alpha virt. eigenvalues -- 1.49607 1.49825 1.51034 1.51279 1.52051 Alpha virt. eigenvalues -- 1.52418 1.53509 1.54204 1.54807 1.55128 Alpha virt. eigenvalues -- 1.55468 1.56064 1.56659 1.57213 1.57872 Alpha virt. eigenvalues -- 1.58724 1.58855 1.59873 1.59988 1.60901 Alpha virt. eigenvalues -- 1.61526 1.62176 1.62710 1.63770 1.64664 Alpha virt. eigenvalues -- 1.65476 1.65545 1.66193 1.66615 1.67471 Alpha virt. eigenvalues -- 1.68371 1.69340 1.70554 1.70662 1.70852 Alpha virt. eigenvalues -- 1.71513 1.72238 1.72305 1.73022 1.74989 Alpha virt. eigenvalues -- 1.75078 1.75601 1.76456 1.76481 1.77538 Alpha virt. eigenvalues -- 1.78110 1.78803 1.79090 1.80294 1.81588 Alpha virt. eigenvalues -- 1.81684 1.82641 1.83269 1.84260 1.84860 Alpha virt. eigenvalues -- 1.85637 1.86473 1.87128 1.88339 1.89021 Alpha virt. eigenvalues -- 1.90613 1.91411 1.92442 1.93379 1.93574 Alpha virt. eigenvalues -- 1.94613 1.94995 1.96340 1.97511 1.98111 Alpha virt. eigenvalues -- 1.98249 1.98719 1.99196 2.01833 2.02157 Alpha virt. eigenvalues -- 2.03142 2.04553 2.05051 2.05595 2.06495 Alpha virt. eigenvalues -- 2.06822 2.07958 2.08836 2.09388 2.11006 Alpha virt. eigenvalues -- 2.11441 2.12475 2.13231 2.13848 2.14662 Alpha virt. eigenvalues -- 2.15714 2.16195 2.16888 2.18402 2.18987 Alpha virt. eigenvalues -- 2.20081 2.21019 2.22252 2.23374 2.24327 Alpha virt. eigenvalues -- 2.24552 2.25788 2.26230 2.26601 2.27476 Alpha virt. eigenvalues -- 2.29030 2.29601 2.31195 2.31922 2.32415 Alpha virt. eigenvalues -- 2.32989 2.33673 2.34990 2.36404 2.36642 Alpha virt. eigenvalues -- 2.39170 2.39374 2.41072 2.41892 2.43268 Alpha virt. eigenvalues -- 2.44329 2.45255 2.46477 2.47397 2.49204 Alpha virt. eigenvalues -- 2.51533 2.52343 2.53524 2.54511 2.56132 Alpha virt. eigenvalues -- 2.57195 2.58323 2.60655 2.61727 2.63446 Alpha virt. eigenvalues -- 2.64745 2.65512 2.67076 2.68203 2.69044 Alpha virt. eigenvalues -- 2.70361 2.71095 2.72213 2.73813 2.75274 Alpha virt. eigenvalues -- 2.76438 2.78175 2.80311 2.80993 2.82162 Alpha virt. eigenvalues -- 2.86797 2.88137 2.90834 2.95625 2.96386 Alpha virt. eigenvalues -- 2.96889 2.99143 3.00372 3.01793 3.03448 Alpha virt. eigenvalues -- 3.04764 3.05854 3.09766 3.12054 3.14392 Alpha virt. eigenvalues -- 3.16860 3.18164 3.19143 3.21315 3.23093 Alpha virt. eigenvalues -- 3.25368 3.25751 3.26988 3.28000 3.29302 Alpha virt. eigenvalues -- 3.31813 3.32686 3.33996 3.35416 3.36517 Alpha virt. eigenvalues -- 3.37083 3.38819 3.40608 3.42952 3.43220 Alpha virt. eigenvalues -- 3.44536 3.45469 3.46119 3.48083 3.49625 Alpha virt. eigenvalues -- 3.49827 3.50963 3.51286 3.52415 3.53837 Alpha virt. eigenvalues -- 3.54453 3.54768 3.57165 3.57733 3.58744 Alpha virt. eigenvalues -- 3.60119 3.60542 3.61241 3.62612 3.63768 Alpha virt. eigenvalues -- 3.64464 3.65108 3.66643 3.67362 3.68152 Alpha virt. eigenvalues -- 3.69718 3.71225 3.71469 3.73411 3.74288 Alpha virt. eigenvalues -- 3.75403 3.75665 3.77600 3.78270 3.78629 Alpha virt. eigenvalues -- 3.80078 3.82189 3.82993 3.83805 3.84124 Alpha virt. eigenvalues -- 3.85221 3.86958 3.87698 3.88022 3.90953 Alpha virt. eigenvalues -- 3.91397 3.91578 3.92671 3.94274 3.95631 Alpha virt. eigenvalues -- 3.96938 3.97311 3.99078 3.99914 4.00594 Alpha virt. eigenvalues -- 4.02963 4.03170 4.03870 4.05228 4.05490 Alpha virt. eigenvalues -- 4.07674 4.08957 4.10406 4.11218 4.12171 Alpha virt. eigenvalues -- 4.12460 4.14450 4.15349 4.16419 4.17027 Alpha virt. eigenvalues -- 4.18332 4.20063 4.20959 4.21664 4.24853 Alpha virt. eigenvalues -- 4.25625 4.27186 4.28000 4.28826 4.30509 Alpha virt. eigenvalues -- 4.32295 4.32927 4.34379 4.34858 4.36369 Alpha virt. eigenvalues -- 4.37669 4.40018 4.40861 4.41702 4.42748 Alpha virt. eigenvalues -- 4.45745 4.46844 4.47447 4.48793 4.50503 Alpha virt. eigenvalues -- 4.51896 4.53123 4.53560 4.56252 4.56806 Alpha virt. eigenvalues -- 4.58594 4.60038 4.61138 4.61923 4.62793 Alpha virt. eigenvalues -- 4.63548 4.64634 4.65286 4.66331 4.69358 Alpha virt. eigenvalues -- 4.69873 4.70880 4.72199 4.72795 4.76219 Alpha virt. eigenvalues -- 4.76512 4.77777 4.78383 4.79838 4.81148 Alpha virt. eigenvalues -- 4.82804 4.84762 4.85943 4.87490 4.88381 Alpha virt. eigenvalues -- 4.89898 4.92536 4.93684 4.94803 4.96017 Alpha virt. eigenvalues -- 4.97520 5.00764 5.02589 5.02756 5.03121 Alpha virt. eigenvalues -- 5.05383 5.05845 5.06678 5.08006 5.09983 Alpha virt. eigenvalues -- 5.11625 5.12488 5.13219 5.14655 5.16504 Alpha virt. eigenvalues -- 5.17952 5.18565 5.20780 5.21614 5.22225 Alpha virt. eigenvalues -- 5.23820 5.24920 5.26071 5.26306 5.28327 Alpha virt. eigenvalues -- 5.30609 5.31811 5.32292 5.34940 5.37741 Alpha virt. eigenvalues -- 5.39046 5.42104 5.42494 5.45164 5.46295 Alpha virt. eigenvalues -- 5.49106 5.50305 5.52082 5.54593 5.55653 Alpha virt. eigenvalues -- 5.57582 5.59382 5.62049 5.63164 5.66641 Alpha virt. eigenvalues -- 5.70108 5.75165 5.75616 5.77764 5.80905 Alpha virt. eigenvalues -- 5.84143 5.85458 5.87173 5.89002 5.90333 Alpha virt. eigenvalues -- 5.93056 5.93871 5.94559 5.97776 6.02635 Alpha virt. eigenvalues -- 6.03135 6.03907 6.05306 6.07707 6.09014 Alpha virt. eigenvalues -- 6.13629 6.15659 6.24220 6.28570 6.30703 Alpha virt. eigenvalues -- 6.31990 6.34849 6.37670 6.39769 6.45379 Alpha virt. eigenvalues -- 6.47627 6.49643 6.51746 6.55194 6.57145 Alpha virt. eigenvalues -- 6.58707 6.59389 6.60553 6.63748 6.65676 Alpha virt. eigenvalues -- 6.68029 6.68205 6.70873 6.72184 6.73994 Alpha virt. eigenvalues -- 6.76901 6.79276 6.82514 6.83631 6.85752 Alpha virt. eigenvalues -- 6.86486 6.89398 6.91811 6.93639 6.95977 Alpha virt. eigenvalues -- 6.99920 7.01980 7.04477 7.09214 7.11309 Alpha virt. eigenvalues -- 7.17150 7.17699 7.19674 7.22141 7.24071 Alpha virt. eigenvalues -- 7.32384 7.35318 7.40728 7.47224 7.48472 Alpha virt. eigenvalues -- 7.55612 7.68962 7.80656 7.83146 7.96541 Alpha virt. eigenvalues -- 8.13765 8.33163 8.36496 13.54390 14.87609 Alpha virt. eigenvalues -- 15.54343 15.76980 17.34248 17.56195 17.87826 Alpha virt. eigenvalues -- 18.27121 18.35688 19.54053 Beta occ. eigenvalues -- -19.35915 -19.31705 -19.31509 -19.30651 -10.37276 Beta occ. eigenvalues -- -10.35161 -10.30330 -10.29262 -10.29199 -10.27884 Beta occ. eigenvalues -- -1.26026 -1.22277 -1.02501 -0.96848 -0.87805 Beta occ. eigenvalues -- -0.85298 -0.80524 -0.79814 -0.70038 -0.66344 Beta occ. eigenvalues -- -0.61941 -0.59820 -0.59261 -0.56862 -0.55952 Beta occ. eigenvalues -- -0.53449 -0.51004 -0.50377 -0.49631 -0.48887 Beta occ. eigenvalues -- -0.48458 -0.47849 -0.46783 -0.46083 -0.44323 Beta occ. eigenvalues -- -0.43000 -0.41552 -0.39853 -0.35720 -0.34733 Beta virt. eigenvalues -- -0.03401 0.02774 0.03249 0.03697 0.04397 Beta virt. eigenvalues -- 0.04892 0.05309 0.05693 0.05822 0.06839 Beta virt. eigenvalues -- 0.07294 0.07697 0.08151 0.08923 0.09361 Beta virt. eigenvalues -- 0.09910 0.10614 0.10997 0.11521 0.12206 Beta virt. eigenvalues -- 0.12376 0.12566 0.12792 0.13196 0.13686 Beta virt. eigenvalues -- 0.14066 0.14554 0.14894 0.15053 0.15263 Beta virt. eigenvalues -- 0.16323 0.16583 0.17194 0.17530 0.17952 Beta virt. eigenvalues -- 0.18237 0.18736 0.19387 0.19724 0.20363 Beta virt. eigenvalues -- 0.20536 0.20932 0.21687 0.22039 0.22568 Beta virt. eigenvalues -- 0.23051 0.23086 0.23668 0.24437 0.24670 Beta virt. eigenvalues -- 0.25087 0.25443 0.25805 0.26547 0.27486 Beta virt. eigenvalues -- 0.27643 0.27997 0.28524 0.28808 0.28921 Beta virt. eigenvalues -- 0.29429 0.30094 0.30240 0.30949 0.31673 Beta virt. eigenvalues -- 0.31923 0.32492 0.33411 0.33695 0.34005 Beta virt. eigenvalues -- 0.34749 0.35051 0.35290 0.35437 0.36079 Beta virt. eigenvalues -- 0.36410 0.36548 0.37240 0.38020 0.38258 Beta virt. eigenvalues -- 0.38613 0.39055 0.39448 0.39946 0.40094 Beta virt. eigenvalues -- 0.40286 0.40637 0.41073 0.41553 0.42022 Beta virt. eigenvalues -- 0.42498 0.42708 0.43242 0.43471 0.44015 Beta virt. eigenvalues -- 0.44028 0.45096 0.45244 0.45395 0.45983 Beta virt. eigenvalues -- 0.46427 0.46696 0.47893 0.48323 0.48712 Beta virt. eigenvalues -- 0.49110 0.49641 0.49997 0.50304 0.50568 Beta virt. eigenvalues -- 0.51111 0.51291 0.51694 0.52260 0.53174 Beta virt. eigenvalues -- 0.53686 0.53897 0.54685 0.54972 0.55685 Beta virt. eigenvalues -- 0.56162 0.56826 0.57025 0.57683 0.58186 Beta virt. eigenvalues -- 0.58398 0.59577 0.60341 0.60591 0.61082 Beta virt. eigenvalues -- 0.61229 0.61832 0.62465 0.62972 0.63499 Beta virt. eigenvalues -- 0.64372 0.64772 0.65444 0.65970 0.67281 Beta virt. eigenvalues -- 0.68243 0.68990 0.69438 0.70044 0.70526 Beta virt. eigenvalues -- 0.71637 0.72201 0.72753 0.73674 0.73718 Beta virt. eigenvalues -- 0.74109 0.74227 0.75456 0.75875 0.76626 Beta virt. eigenvalues -- 0.76995 0.77743 0.78554 0.78983 0.79515 Beta virt. eigenvalues -- 0.80269 0.80610 0.80890 0.81882 0.82383 Beta virt. eigenvalues -- 0.82858 0.83630 0.83873 0.84236 0.84847 Beta virt. eigenvalues -- 0.85201 0.86430 0.87179 0.87702 0.88028 Beta virt. eigenvalues -- 0.88512 0.89256 0.89487 0.89704 0.90568 Beta virt. eigenvalues -- 0.90983 0.91292 0.91650 0.92382 0.92542 Beta virt. eigenvalues -- 0.94118 0.94429 0.95068 0.95505 0.95653 Beta virt. eigenvalues -- 0.96379 0.96810 0.97307 0.97524 0.98369 Beta virt. eigenvalues -- 0.99287 0.99422 1.00139 1.00676 1.01192 Beta virt. eigenvalues -- 1.01480 1.02069 1.03263 1.03777 1.04168 Beta virt. eigenvalues -- 1.05097 1.05738 1.05969 1.06449 1.07270 Beta virt. eigenvalues -- 1.07702 1.07863 1.08823 1.09282 1.09977 Beta virt. eigenvalues -- 1.10337 1.10815 1.11569 1.11986 1.13180 Beta virt. eigenvalues -- 1.13628 1.14226 1.15075 1.15226 1.16276 Beta virt. eigenvalues -- 1.16759 1.18083 1.18316 1.18899 1.19662 Beta virt. eigenvalues -- 1.20240 1.20370 1.20473 1.21361 1.23061 Beta virt. eigenvalues -- 1.23418 1.23948 1.25106 1.25853 1.26272 Beta virt. eigenvalues -- 1.27568 1.28206 1.29503 1.29697 1.30641 Beta virt. eigenvalues -- 1.31223 1.31625 1.32233 1.32887 1.33257 Beta virt. eigenvalues -- 1.34290 1.35024 1.35514 1.36275 1.36859 Beta virt. eigenvalues -- 1.37634 1.38810 1.40011 1.40312 1.40988 Beta virt. eigenvalues -- 1.41388 1.42076 1.42866 1.43137 1.44136 Beta virt. eigenvalues -- 1.45343 1.46130 1.46703 1.47059 1.48264 Beta virt. eigenvalues -- 1.48731 1.49785 1.49893 1.51100 1.51322 Beta virt. eigenvalues -- 1.52070 1.52451 1.53671 1.54280 1.54888 Beta virt. eigenvalues -- 1.55173 1.55516 1.56112 1.56756 1.57251 Beta virt. eigenvalues -- 1.57951 1.58765 1.58966 1.59891 1.60012 Beta virt. eigenvalues -- 1.60972 1.61588 1.62216 1.62757 1.63827 Beta virt. eigenvalues -- 1.64693 1.65512 1.65694 1.66218 1.66662 Beta virt. eigenvalues -- 1.67510 1.68419 1.69398 1.70570 1.70724 Beta virt. eigenvalues -- 1.70922 1.71567 1.72280 1.72390 1.73178 Beta virt. eigenvalues -- 1.75035 1.75184 1.75706 1.76490 1.76608 Beta virt. eigenvalues -- 1.77619 1.78152 1.78856 1.79183 1.80378 Beta virt. eigenvalues -- 1.81641 1.81708 1.82728 1.83333 1.84296 Beta virt. eigenvalues -- 1.84953 1.85722 1.86497 1.87265 1.88401 Beta virt. eigenvalues -- 1.89125 1.90840 1.91488 1.92496 1.93555 Beta virt. eigenvalues -- 1.93600 1.94819 1.95134 1.96436 1.97581 Beta virt. eigenvalues -- 1.98214 1.98350 1.98803 1.99379 2.01963 Beta virt. eigenvalues -- 2.02339 2.03232 2.04695 2.05163 2.05863 Beta virt. eigenvalues -- 2.06694 2.06886 2.08059 2.08925 2.09679 Beta virt. eigenvalues -- 2.11119 2.11556 2.12645 2.13367 2.13970 Beta virt. eigenvalues -- 2.15265 2.15869 2.16327 2.17284 2.18563 Beta virt. eigenvalues -- 2.19190 2.20617 2.21143 2.22441 2.23784 Beta virt. eigenvalues -- 2.24589 2.24963 2.26062 2.26379 2.27337 Beta virt. eigenvalues -- 2.27703 2.29250 2.29942 2.31321 2.32081 Beta virt. eigenvalues -- 2.32641 2.33145 2.33945 2.35389 2.36590 Beta virt. eigenvalues -- 2.36860 2.39391 2.39687 2.41266 2.42319 Beta virt. eigenvalues -- 2.43558 2.44695 2.45398 2.46668 2.47533 Beta virt. eigenvalues -- 2.49571 2.51811 2.52536 2.53730 2.54684 Beta virt. eigenvalues -- 2.56417 2.57337 2.58583 2.60920 2.61832 Beta virt. eigenvalues -- 2.64080 2.64994 2.65802 2.67308 2.68366 Beta virt. eigenvalues -- 2.69309 2.70685 2.71320 2.72391 2.74115 Beta virt. eigenvalues -- 2.75409 2.76538 2.78619 2.80517 2.81176 Beta virt. eigenvalues -- 2.82250 2.86855 2.88267 2.90989 2.95920 Beta virt. eigenvalues -- 2.96542 2.97028 2.99290 3.00776 3.02055 Beta virt. eigenvalues -- 3.03628 3.04953 3.06010 3.09977 3.12151 Beta virt. eigenvalues -- 3.14618 3.16937 3.18393 3.19213 3.21721 Beta virt. eigenvalues -- 3.23340 3.25499 3.25858 3.27255 3.28097 Beta virt. eigenvalues -- 3.29692 3.32057 3.32818 3.34144 3.35510 Beta virt. eigenvalues -- 3.36631 3.37834 3.39059 3.40758 3.43010 Beta virt. eigenvalues -- 3.43333 3.44634 3.45603 3.46195 3.48127 Beta virt. eigenvalues -- 3.49716 3.49883 3.51010 3.51367 3.52468 Beta virt. eigenvalues -- 3.53910 3.54522 3.54793 3.57225 3.57775 Beta virt. eigenvalues -- 3.58807 3.60177 3.60587 3.61375 3.62641 Beta virt. eigenvalues -- 3.63799 3.64539 3.65169 3.66714 3.67386 Beta virt. eigenvalues -- 3.68240 3.69790 3.71264 3.71616 3.73479 Beta virt. eigenvalues -- 3.74330 3.75452 3.75717 3.77672 3.78310 Beta virt. eigenvalues -- 3.78687 3.80110 3.82210 3.83043 3.83855 Beta virt. eigenvalues -- 3.84165 3.85285 3.87028 3.87742 3.88062 Beta virt. eigenvalues -- 3.90984 3.91449 3.91619 3.92826 3.94297 Beta virt. eigenvalues -- 3.95680 3.97069 3.97382 3.99156 3.99986 Beta virt. eigenvalues -- 4.00707 4.03021 4.03216 4.03907 4.05249 Beta virt. eigenvalues -- 4.05506 4.07695 4.09053 4.10452 4.11295 Beta virt. eigenvalues -- 4.12191 4.12528 4.14513 4.15445 4.16467 Beta virt. eigenvalues -- 4.17123 4.18419 4.20164 4.21066 4.21716 Beta virt. eigenvalues -- 4.24899 4.25672 4.27260 4.28058 4.28854 Beta virt. eigenvalues -- 4.30544 4.32344 4.32966 4.34419 4.34966 Beta virt. eigenvalues -- 4.36497 4.37784 4.40072 4.40930 4.41831 Beta virt. eigenvalues -- 4.42801 4.46149 4.47038 4.47806 4.49379 Beta virt. eigenvalues -- 4.50531 4.51953 4.53461 4.53715 4.56546 Beta virt. eigenvalues -- 4.57183 4.58664 4.60138 4.61252 4.62273 Beta virt. eigenvalues -- 4.62970 4.63573 4.64840 4.65338 4.66850 Beta virt. eigenvalues -- 4.69641 4.70201 4.71022 4.72564 4.72957 Beta virt. eigenvalues -- 4.76477 4.76914 4.77988 4.78908 4.80055 Beta virt. eigenvalues -- 4.81449 4.83023 4.85070 4.86284 4.87921 Beta virt. eigenvalues -- 4.88625 4.90050 4.92707 4.93783 4.95045 Beta virt. eigenvalues -- 4.96132 4.97540 5.00906 5.02637 5.02833 Beta virt. eigenvalues -- 5.03160 5.05430 5.05972 5.06733 5.08027 Beta virt. eigenvalues -- 5.10066 5.11776 5.12545 5.13352 5.14709 Beta virt. eigenvalues -- 5.16619 5.17987 5.18660 5.20804 5.21660 Beta virt. eigenvalues -- 5.22290 5.23928 5.24979 5.26116 5.26342 Beta virt. eigenvalues -- 5.28406 5.30742 5.31874 5.32347 5.34963 Beta virt. eigenvalues -- 5.37796 5.39117 5.42148 5.42541 5.45186 Beta virt. eigenvalues -- 5.46320 5.49140 5.50345 5.52107 5.54642 Beta virt. eigenvalues -- 5.55700 5.57677 5.59433 5.62167 5.63228 Beta virt. eigenvalues -- 5.66681 5.70171 5.75521 5.75667 5.78262 Beta virt. eigenvalues -- 5.81025 5.84282 5.85794 5.87207 5.89105 Beta virt. eigenvalues -- 5.90381 5.93100 5.93986 5.95041 5.97834 Beta virt. eigenvalues -- 6.03024 6.03269 6.04553 6.06197 6.08761 Beta virt. eigenvalues -- 6.10026 6.13726 6.15796 6.25085 6.30566 Beta virt. eigenvalues -- 6.31950 6.34462 6.35946 6.38445 6.41985 Beta virt. eigenvalues -- 6.45498 6.47908 6.49844 6.53477 6.56267 Beta virt. eigenvalues -- 6.57526 6.58832 6.60166 6.62164 6.64681 Beta virt. eigenvalues -- 6.66802 6.68502 6.69727 6.71352 6.72925 Beta virt. eigenvalues -- 6.75298 6.77224 6.79874 6.82617 6.86656 Beta virt. eigenvalues -- 6.88366 6.89386 6.91304 6.92820 6.93785 Beta virt. eigenvalues -- 6.96156 7.01533 7.04553 7.05934 7.09862 Beta virt. eigenvalues -- 7.11770 7.18466 7.19814 7.21682 7.22892 Beta virt. eigenvalues -- 7.24582 7.34162 7.36455 7.42239 7.47426 Beta virt. eigenvalues -- 7.51433 7.55715 7.68980 7.81492 7.83489 Beta virt. eigenvalues -- 7.97804 8.13769 8.33176 8.37477 13.57165 Beta virt. eigenvalues -- 14.87674 15.54413 15.78207 17.34253 17.56207 Beta virt. eigenvalues -- 17.87849 18.27141 18.35688 19.54085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.507102 0.386872 -0.048622 -0.023678 -0.081260 -0.107690 2 C 0.386872 7.027057 0.369441 0.545798 -0.882489 -0.077518 3 H -0.048622 0.369441 0.406354 0.000353 -0.028868 0.015991 4 H -0.023678 0.545798 0.000353 0.446642 -0.149950 0.023555 5 C -0.081260 -0.882489 -0.028868 -0.149950 6.954427 -0.640038 6 C -0.107690 -0.077518 0.015991 0.023555 -0.640038 7.188424 7 H -0.004493 0.027789 0.009199 0.001635 -0.079498 0.414428 8 H -0.002491 0.055765 -0.005873 0.010023 -0.065659 0.211486 9 C 0.002356 -0.060684 0.003775 0.001487 0.269349 -0.416377 10 H -0.007301 -0.022173 -0.002642 -0.001818 0.005837 -0.050036 11 C 0.012136 0.015690 -0.001476 0.000053 -0.076694 -0.036449 12 H 0.001206 0.001702 -0.000159 -0.000178 -0.005606 -0.017903 13 H 0.000504 0.001796 -0.000339 0.000050 -0.005413 -0.005098 14 H 0.000959 0.002000 0.000010 0.000079 -0.006338 -0.005774 15 C 0.031432 -0.134067 -0.033733 -0.050252 -0.686403 0.133387 16 H 0.003823 -0.021233 -0.002894 -0.008076 -0.019920 -0.018744 17 H 0.003383 0.009096 -0.003859 -0.001672 -0.077288 -0.038654 18 H -0.002844 -0.024210 0.002425 -0.010799 -0.031567 0.005121 19 O 0.035158 0.071010 -0.002526 0.028673 -0.381741 0.119491 20 O -0.004095 0.015422 0.000837 -0.002189 -0.081116 -0.039622 21 O -0.015461 -0.032543 -0.001309 -0.003035 0.003729 0.031111 22 O 0.001311 -0.002336 -0.001212 -0.000099 0.016232 -0.028699 23 H 0.000838 -0.004630 -0.000220 -0.000398 0.007918 0.006026 7 8 9 10 11 12 1 H -0.004493 -0.002491 0.002356 -0.007301 0.012136 0.001206 2 C 0.027789 0.055765 -0.060684 -0.022173 0.015690 0.001702 3 H 0.009199 -0.005873 0.003775 -0.002642 -0.001476 -0.000159 4 H 0.001635 0.010023 0.001487 -0.001818 0.000053 -0.000178 5 C -0.079498 -0.065659 0.269349 0.005837 -0.076694 -0.005606 6 C 0.414428 0.211486 -0.416377 -0.050036 -0.036449 -0.017903 7 H 0.550445 -0.064034 -0.022246 -0.004563 -0.020487 -0.009293 8 H -0.064034 0.624071 -0.089659 0.034550 -0.058380 -0.002757 9 C -0.022246 -0.089659 6.098631 0.304702 -0.454456 -0.011709 10 H -0.004563 0.034550 0.304702 0.681280 -0.181649 -0.008620 11 C -0.020487 -0.058380 -0.454456 -0.181649 6.687205 0.442880 12 H -0.009293 -0.002757 -0.011709 -0.008620 0.442880 0.362238 13 H -0.013236 0.004325 -0.033641 -0.008962 0.419409 0.007516 14 H 0.006537 -0.010044 -0.072562 -0.039194 0.464528 -0.006971 15 C -0.091270 -0.067719 -0.049558 -0.006889 -0.005291 0.000845 16 H -0.000995 -0.021852 0.005332 -0.000030 0.001154 0.000032 17 H -0.019509 -0.000807 0.002776 0.001107 0.000102 0.000338 18 H -0.006935 -0.003128 -0.001102 -0.000878 0.000613 0.000160 19 O 0.005237 0.004819 0.032997 0.004937 0.000871 -0.000005 20 O -0.027649 0.017312 -0.019781 0.013440 0.008159 0.003973 21 O 0.002227 -0.008251 -0.008617 -0.011043 -0.015856 -0.001968 22 O -0.003349 -0.013383 -0.132963 0.054815 0.012060 0.004198 23 H 0.000676 -0.000442 -0.001996 0.015341 -0.007717 -0.001266 13 14 15 16 17 18 1 H 0.000504 0.000959 0.031432 0.003823 0.003383 -0.002844 2 C 0.001796 0.002000 -0.134067 -0.021233 0.009096 -0.024210 3 H -0.000339 0.000010 -0.033733 -0.002894 -0.003859 0.002425 4 H 0.000050 0.000079 -0.050252 -0.008076 -0.001672 -0.010799 5 C -0.005413 -0.006338 -0.686403 -0.019920 -0.077288 -0.031567 6 C -0.005098 -0.005774 0.133387 -0.018744 -0.038654 0.005121 7 H -0.013236 0.006537 -0.091270 -0.000995 -0.019509 -0.006935 8 H 0.004325 -0.010044 -0.067719 -0.021852 -0.000807 -0.003128 9 C -0.033641 -0.072562 -0.049558 0.005332 0.002776 -0.001102 10 H -0.008962 -0.039194 -0.006889 -0.000030 0.001107 -0.000878 11 C 0.419409 0.464528 -0.005291 0.001154 0.000102 0.000613 12 H 0.007516 -0.006971 0.000845 0.000032 0.000338 0.000160 13 H 0.388782 -0.012595 -0.000111 0.000134 0.000182 0.000027 14 H -0.012595 0.407016 0.001322 0.000250 -0.000079 0.000048 15 C -0.000111 0.001322 7.165541 0.449598 0.477958 0.411614 16 H 0.000134 0.000250 0.449598 0.374194 0.009195 -0.003478 17 H 0.000182 -0.000079 0.477958 0.009195 0.371625 -0.012682 18 H 0.000027 0.000048 0.411614 -0.003478 -0.012682 0.418215 19 O 0.000652 -0.000035 0.007834 -0.006211 0.007067 -0.021673 20 O 0.001045 -0.000025 0.015603 -0.004447 0.007530 0.006904 21 O -0.001907 0.002401 -0.001444 0.000203 0.001023 -0.000425 22 O 0.006161 -0.035019 0.001466 0.000102 0.000096 -0.000083 23 H 0.000000 0.001382 0.000515 0.000161 -0.000019 -0.000057 19 20 21 22 23 1 H 0.035158 -0.004095 -0.015461 0.001311 0.000838 2 C 0.071010 0.015422 -0.032543 -0.002336 -0.004630 3 H -0.002526 0.000837 -0.001309 -0.001212 -0.000220 4 H 0.028673 -0.002189 -0.003035 -0.000099 -0.000398 5 C -0.381741 -0.081116 0.003729 0.016232 0.007918 6 C 0.119491 -0.039622 0.031111 -0.028699 0.006026 7 H 0.005237 -0.027649 0.002227 -0.003349 0.000676 8 H 0.004819 0.017312 -0.008251 -0.013383 -0.000442 9 C 0.032997 -0.019781 -0.008617 -0.132963 -0.001996 10 H 0.004937 0.013440 -0.011043 0.054815 0.015341 11 C 0.000871 0.008159 -0.015856 0.012060 -0.007717 12 H -0.000005 0.003973 -0.001968 0.004198 -0.001266 13 H 0.000652 0.001045 -0.001907 0.006161 0.000000 14 H -0.000035 -0.000025 0.002401 -0.035019 0.001382 15 C 0.007834 0.015603 -0.001444 0.001466 0.000515 16 H -0.006211 -0.004447 0.000203 0.000102 0.000161 17 H 0.007067 0.007530 0.001023 0.000096 -0.000019 18 H -0.021673 0.006904 -0.000425 -0.000083 -0.000057 19 O 8.697845 -0.261076 -0.001781 0.000157 -0.000011 20 O -0.261076 8.778923 0.001835 -0.000459 -0.000206 21 O -0.001781 0.001835 8.701932 -0.133283 0.015225 22 O 0.000157 -0.000459 -0.133283 8.406760 0.181859 23 H -0.000011 -0.000206 0.015225 0.181859 0.600464 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001855 -0.005438 0.004556 -0.003667 0.010937 -0.003888 2 C -0.005438 0.020951 -0.002362 0.007289 -0.020964 -0.005743 3 H 0.004556 -0.002362 -0.003431 -0.000035 0.003466 -0.002560 4 H -0.003667 0.007289 -0.000035 0.005168 -0.014281 0.001874 5 C 0.010937 -0.020964 0.003466 -0.014281 -0.035524 0.034590 6 C -0.003888 -0.005743 -0.002560 0.001874 0.034590 0.006467 7 H 0.000359 -0.004539 -0.000252 -0.000591 0.024348 -0.014653 8 H -0.002878 0.009020 0.000248 0.002010 -0.050867 0.003429 9 C 0.001889 -0.001170 0.001468 -0.000716 0.004355 0.000267 10 H -0.000442 0.001466 -0.000219 0.000130 -0.005279 0.004635 11 C -0.000750 -0.000536 -0.000074 0.000165 0.007194 -0.006409 12 H -0.000040 0.000104 0.000014 0.000012 -0.000214 0.000108 13 H -0.000036 -0.000022 0.000006 0.000002 0.000669 -0.000384 14 H -0.000032 -0.000006 -0.000029 0.000019 0.000242 -0.000873 15 C 0.002668 -0.002147 -0.001771 -0.000078 0.009743 0.008417 16 H -0.000045 -0.006900 -0.000164 -0.001190 0.013393 -0.005967 17 H 0.000165 0.003735 0.000023 0.000617 -0.006835 0.005136 18 H -0.000066 0.004845 0.000035 0.001169 -0.013555 0.002259 19 O -0.001277 0.009779 0.001139 0.003668 0.016039 -0.017156 20 O -0.000577 -0.000193 -0.000079 -0.000093 0.022682 -0.008544 21 O -0.000237 -0.000097 0.000123 -0.000056 0.001123 -0.001144 22 O 0.000226 -0.000166 0.000005 -0.000033 -0.000222 -0.000085 23 H 0.000071 -0.000041 0.000014 -0.000036 -0.000093 0.000136 7 8 9 10 11 12 1 H 0.000359 -0.002878 0.001889 -0.000442 -0.000750 -0.000040 2 C -0.004539 0.009020 -0.001170 0.001466 -0.000536 0.000104 3 H -0.000252 0.000248 0.001468 -0.000219 -0.000074 0.000014 4 H -0.000591 0.002010 -0.000716 0.000130 0.000165 0.000012 5 C 0.024348 -0.050867 0.004355 -0.005279 0.007194 -0.000214 6 C -0.014653 0.003429 0.000267 0.004635 -0.006409 0.000108 7 H 0.013164 -0.031385 0.013974 -0.004473 0.000587 -0.000228 8 H -0.031385 0.094174 -0.035767 0.007956 -0.000576 0.000606 9 C 0.013974 -0.035767 0.022987 -0.011726 0.004546 -0.000007 10 H -0.004473 0.007956 -0.011726 0.007306 -0.001357 0.001134 11 C 0.000587 -0.000576 0.004546 -0.001357 -0.001197 -0.000808 12 H -0.000228 0.000606 -0.000007 0.001134 -0.000808 -0.000128 13 H -0.000272 0.000623 0.000751 0.000446 -0.001835 -0.000415 14 H -0.000414 0.000355 0.000008 -0.000242 0.000901 0.000222 15 C 0.001882 -0.000478 -0.001179 0.001315 0.001620 0.000054 16 H 0.002116 -0.005786 0.002000 -0.000013 -0.000379 -0.000027 17 H -0.002538 0.004479 -0.001698 0.000161 0.000393 0.000053 18 H -0.000899 0.001994 -0.000629 0.000026 0.000169 0.000014 19 O 0.005445 -0.006467 0.013446 -0.009241 -0.000799 -0.000863 20 O -0.006775 0.006598 -0.007165 0.006910 -0.001439 0.000956 21 O -0.000499 0.001969 -0.000390 -0.000069 -0.000595 0.000076 22 O 0.000117 -0.000330 0.000183 -0.000273 0.000279 -0.000058 23 H 0.000073 -0.000190 0.000027 -0.000060 0.000070 -0.000011 13 14 15 16 17 18 1 H -0.000036 -0.000032 0.002668 -0.000045 0.000165 -0.000066 2 C -0.000022 -0.000006 -0.002147 -0.006900 0.003735 0.004845 3 H 0.000006 -0.000029 -0.001771 -0.000164 0.000023 0.000035 4 H 0.000002 0.000019 -0.000078 -0.001190 0.000617 0.001169 5 C 0.000669 0.000242 0.009743 0.013393 -0.006835 -0.013555 6 C -0.000384 -0.000873 0.008417 -0.005967 0.005136 0.002259 7 H -0.000272 -0.000414 0.001882 0.002116 -0.002538 -0.000899 8 H 0.000623 0.000355 -0.000478 -0.005786 0.004479 0.001994 9 C 0.000751 0.000008 -0.001179 0.002000 -0.001698 -0.000629 10 H 0.000446 -0.000242 0.001315 -0.000013 0.000161 0.000026 11 C -0.001835 0.000901 0.001620 -0.000379 0.000393 0.000169 12 H -0.000415 0.000222 0.000054 -0.000027 0.000053 0.000014 13 H 0.000499 0.000093 0.000109 -0.000010 0.000038 0.000001 14 H 0.000093 -0.000260 0.000100 -0.000029 0.000028 0.000013 15 C 0.000109 0.000100 0.001132 0.007186 -0.006281 0.000566 16 H -0.000010 -0.000029 0.007186 0.001395 -0.001206 -0.004304 17 H 0.000038 0.000028 -0.006281 -0.001206 0.000942 0.001449 18 H 0.000001 0.000013 0.000566 -0.004304 0.001449 0.005548 19 O -0.000157 -0.000114 -0.021320 -0.002118 0.002232 0.005287 20 O -0.000033 0.000077 -0.004491 0.002427 -0.004938 -0.003634 21 O -0.000005 -0.000239 0.000584 -0.000066 0.000038 0.000039 22 O 0.000034 0.000139 -0.000073 0.000009 -0.000015 -0.000004 23 H 0.000003 0.000018 -0.000043 0.000022 -0.000014 -0.000008 19 20 21 22 23 1 H -0.001277 -0.000577 -0.000237 0.000226 0.000071 2 C 0.009779 -0.000193 -0.000097 -0.000166 -0.000041 3 H 0.001139 -0.000079 0.000123 0.000005 0.000014 4 H 0.003668 -0.000093 -0.000056 -0.000033 -0.000036 5 C 0.016039 0.022682 0.001123 -0.000222 -0.000093 6 C -0.017156 -0.008544 -0.001144 -0.000085 0.000136 7 H 0.005445 -0.006775 -0.000499 0.000117 0.000073 8 H -0.006467 0.006598 0.001969 -0.000330 -0.000190 9 C 0.013446 -0.007165 -0.000390 0.000183 0.000027 10 H -0.009241 0.006910 -0.000069 -0.000273 -0.000060 11 C -0.000799 -0.001439 -0.000595 0.000279 0.000070 12 H -0.000863 0.000956 0.000076 -0.000058 -0.000011 13 H -0.000157 -0.000033 -0.000005 0.000034 0.000003 14 H -0.000114 0.000077 -0.000239 0.000139 0.000018 15 C -0.021320 -0.004491 0.000584 -0.000073 -0.000043 16 H -0.002118 0.002427 -0.000066 0.000009 0.000022 17 H 0.002232 -0.004938 0.000038 -0.000015 -0.000014 18 H 0.005287 -0.003634 0.000039 -0.000004 -0.000008 19 O 0.459051 -0.167956 -0.000397 0.000256 0.000109 20 O -0.167956 0.877892 -0.000144 -0.000026 -0.000023 21 O -0.000397 -0.000144 0.000316 0.000112 0.000023 22 O 0.000256 -0.000026 0.000112 -0.000191 -0.000016 23 H 0.000109 -0.000023 0.000023 -0.000016 0.000010 Mulliken charges and spin densities: 1 2 1 H 0.310855 -0.000358 2 C -1.267557 0.006866 3 H 0.325345 0.000120 4 H 0.193797 0.001348 5 C 2.042353 0.000947 6 C -0.666417 -0.000088 7 H 0.349383 -0.005453 8 H 0.452127 -0.001263 9 C 0.653946 0.005454 10 H 0.229790 -0.001909 11 C -1.206404 -0.000831 12 H 0.241350 0.000554 13 H 0.250719 0.000107 14 H 0.302106 -0.000022 15 C -1.570377 -0.002484 16 H 0.263703 0.000344 17 H 0.263090 -0.004034 18 H 0.274737 0.000315 19 O -0.341687 0.288586 20 O -0.430318 0.711432 21 O -0.522764 0.000463 22 O -0.334331 -0.000132 23 H 0.186557 0.000039 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.437560 0.007975 5 C 2.042353 0.000947 6 C 0.135093 -0.006804 9 C 0.883736 0.003545 11 C -0.412230 -0.000192 15 C -0.768848 -0.005859 19 O -0.341687 0.288586 20 O -0.430318 0.711432 21 O -0.522764 0.000463 22 O -0.147774 -0.000093 Electronic spatial extent (au): = 1752.9074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2252 Y= -1.8367 Z= 0.9252 Tot= 2.0689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9637 YY= -59.0266 ZZ= -61.2366 XY= -3.5278 XZ= 6.7833 YZ= 4.4189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5548 YY= 3.3824 ZZ= 1.1724 XY= -3.5278 XZ= 6.7833 YZ= 4.4189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5319 YYY= -9.6102 ZZZ= -4.8138 XYY= -13.2570 XXY= -11.4774 XXZ= -4.2789 XZZ= -8.9258 YZZ= -5.9666 YYZ= -5.1859 XYZ= -3.8201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1425.5561 YYYY= -527.7793 ZZZZ= -280.8348 XXXY= 18.4538 XXXZ= 25.6082 YYYX= 39.3715 YYYZ= 7.3547 ZZZX= 4.0347 ZZZY= 0.1391 XXYY= -301.7340 XXZZ= -274.9391 YYZZ= -133.0630 XXYZ= 30.1800 YYXZ= 17.9853 ZZXY= 12.3496 N-N= 5.969563251134D+02 E-N=-2.451620188782D+03 KE= 5.337145231432D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.46975 -0.16762 -0.15669 2 C(13) -0.00105 -1.17619 -0.41969 -0.39233 3 H(1) -0.00049 -2.19929 -0.78476 -0.73360 4 H(1) -0.00006 -0.29044 -0.10364 -0.09688 5 C(13) -0.00885 -9.94649 -3.54916 -3.31779 6 C(13) 0.00227 2.54874 0.90945 0.85017 7 H(1) -0.00019 -0.82862 -0.29567 -0.27640 8 H(1) -0.00041 -1.83682 -0.65542 -0.61270 9 C(13) -0.00036 -0.40754 -0.14542 -0.13594 10 H(1) -0.00002 -0.11168 -0.03985 -0.03725 11 C(13) -0.00001 -0.01245 -0.00444 -0.00415 12 H(1) 0.00001 0.05144 0.01836 0.01716 13 H(1) 0.00007 0.33056 0.11795 0.11026 14 H(1) 0.00003 0.14570 0.05199 0.04860 15 C(13) 0.00246 2.77111 0.98880 0.92434 16 H(1) -0.00038 -1.71753 -0.61286 -0.57290 17 H(1) -0.00010 -0.46465 -0.16580 -0.15499 18 H(1) -0.00022 -1.00427 -0.35835 -0.33499 19 O(17) 0.03977 -24.10599 -8.60162 -8.04089 20 O(17) 0.03871 -23.46558 -8.37310 -7.82728 21 O(17) -0.00001 0.00824 0.00294 0.00275 22 O(17) -0.00006 0.03378 0.01205 0.01127 23 H(1) 0.00000 0.00935 0.00334 0.00312 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000623 0.005221 -0.004598 2 Atom -0.002338 0.006271 -0.003933 3 Atom -0.001428 0.002719 -0.001290 4 Atom -0.004246 0.008484 -0.004238 5 Atom -0.005132 0.001481 0.003651 6 Atom -0.001244 -0.000813 0.002057 7 Atom -0.000794 -0.006797 0.007591 8 Atom -0.001084 -0.001835 0.002919 9 Atom 0.005595 -0.003344 -0.002251 10 Atom 0.010733 -0.004772 -0.005961 11 Atom 0.002878 -0.001675 -0.001202 12 Atom 0.003324 -0.001423 -0.001902 13 Atom 0.001438 -0.001216 -0.000222 14 Atom 0.002157 -0.001082 -0.001075 15 Atom -0.002897 -0.006821 0.009718 16 Atom -0.002994 -0.000433 0.003427 17 Atom -0.006274 -0.004412 0.010686 18 Atom -0.000624 0.000870 -0.000246 19 Atom 1.366349 -0.626516 -0.739833 20 Atom 2.545078 -1.125311 -1.419767 21 Atom 0.002243 -0.001193 -0.001050 22 Atom 0.001547 -0.000511 -0.001036 23 Atom 0.001190 -0.000272 -0.000918 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005929 -0.000061 -0.000122 2 Atom 0.003646 -0.001136 -0.004158 3 Atom 0.001892 -0.000891 -0.002481 4 Atom 0.000311 0.000018 -0.001395 5 Atom 0.003853 -0.003854 -0.008721 6 Atom -0.005472 -0.014634 0.005307 7 Atom 0.000569 -0.011201 0.000766 8 Atom 0.001244 -0.003855 -0.002401 9 Atom 0.001627 -0.003401 -0.000569 10 Atom 0.002090 0.000034 0.000222 11 Atom -0.000735 -0.001799 0.000023 12 Atom -0.002264 -0.001967 0.000764 13 Atom -0.000397 -0.001709 0.000269 14 Atom -0.000345 -0.000610 0.000073 15 Atom 0.002309 0.013913 -0.003753 16 Atom 0.000118 0.000608 -0.004183 17 Atom -0.001110 0.006019 -0.004907 18 Atom -0.005246 0.004642 -0.005515 19 Atom -0.696175 0.272108 -0.128773 20 Atom -1.284455 0.534132 -0.171838 21 Atom 0.001817 -0.001568 -0.000513 22 Atom 0.000895 -0.000502 -0.000084 23 Atom 0.001156 0.000022 0.000015 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.454 -0.876 -0.819 -0.0310 0.0311 0.9990 1 H(1) Bbb -0.0043 -2.299 -0.821 -0.767 0.8486 -0.5273 0.0428 Bcc 0.0089 4.754 1.696 1.586 0.5281 0.8491 -0.0100 Baa -0.0054 -0.728 -0.260 -0.243 -0.0765 0.3551 0.9317 2 C(13) Bbb -0.0036 -0.484 -0.173 -0.161 0.9449 -0.2724 0.1814 Bcc 0.0090 1.212 0.432 0.404 0.3182 0.8943 -0.3147 Baa -0.0025 -1.321 -0.471 -0.441 -0.0313 0.4401 0.8974 3 H(1) Bbb -0.0022 -1.147 -0.409 -0.383 0.9447 -0.2802 0.1704 Bcc 0.0046 2.468 0.881 0.823 0.3265 0.8531 -0.4070 Baa -0.0044 -2.351 -0.839 -0.784 -0.3202 0.1095 0.9410 4 H(1) Bbb -0.0042 -2.260 -0.807 -0.754 0.9471 0.0120 0.3208 Bcc 0.0086 4.611 1.645 1.538 0.0238 0.9939 -0.1076 Baa -0.0069 -0.928 -0.331 -0.310 0.8687 -0.4879 -0.0858 5 C(13) Bbb -0.0061 -0.815 -0.291 -0.272 0.4033 0.5960 0.6944 Bcc 0.0130 1.743 0.622 0.581 -0.2876 -0.6378 0.7145 Baa -0.0143 -1.925 -0.687 -0.642 0.7529 0.0470 0.6565 6 C(13) Bbb -0.0038 -0.514 -0.184 -0.172 0.2118 0.9271 -0.3092 Bcc 0.0182 2.439 0.870 0.814 -0.6232 0.3718 0.6881 Baa -0.0089 -4.772 -1.703 -1.592 0.7543 -0.3888 0.5290 7 H(1) Bbb -0.0064 -3.425 -1.222 -1.142 0.3269 0.9212 0.2109 Bcc 0.0154 8.197 2.925 2.734 -0.5694 0.0138 0.8220 Baa -0.0035 -1.850 -0.660 -0.617 0.7953 0.2229 0.5638 8 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 -0.3614 0.9210 0.1455 Bcc 0.0062 3.292 1.175 1.098 -0.4868 -0.3195 0.8130 Baa -0.0036 -0.488 -0.174 -0.163 -0.2459 0.9450 -0.2155 9 C(13) Bbb -0.0035 -0.471 -0.168 -0.157 0.2906 0.2840 0.9137 Bcc 0.0071 0.959 0.342 0.320 0.9247 0.1620 -0.3445 Baa -0.0060 -3.206 -1.144 -1.069 0.0251 -0.2172 0.9758 10 H(1) Bbb -0.0050 -2.668 -0.952 -0.890 -0.1290 0.9672 0.2186 Bcc 0.0110 5.874 2.096 1.959 0.9913 0.1314 0.0037 Baa -0.0021 -0.277 -0.099 -0.093 0.3490 0.6124 0.7093 11 C(13) Bbb -0.0016 -0.212 -0.076 -0.071 -0.1194 0.7798 -0.6145 Bcc 0.0036 0.490 0.175 0.163 0.9295 -0.1297 -0.3453 Baa -0.0026 -1.366 -0.487 -0.456 0.3076 -0.0270 0.9511 12 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 0.3449 0.9348 -0.0850 Bcc 0.0049 2.607 0.930 0.870 0.8868 -0.3542 -0.2968 Baa -0.0013 -0.695 -0.248 -0.232 0.3844 -0.5471 0.7436 13 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 0.3816 0.8276 0.4116 Bcc 0.0026 1.370 0.489 0.457 0.8406 -0.1256 -0.5269 Baa -0.0012 -0.634 -0.226 -0.211 0.1633 -0.1430 0.9762 14 H(1) Bbb -0.0011 -0.596 -0.213 -0.199 0.1265 0.9843 0.1230 Bcc 0.0023 1.230 0.439 0.410 0.9784 -0.1034 -0.1788 Baa -0.0141 -1.889 -0.674 -0.630 0.7189 -0.4859 -0.4970 15 C(13) Bbb -0.0048 -0.638 -0.228 -0.213 0.4473 0.8707 -0.2042 Bcc 0.0188 2.527 0.902 0.843 0.5320 -0.0755 0.8434 Baa -0.0035 -1.863 -0.665 -0.621 0.6665 -0.6106 -0.4277 16 H(1) Bbb -0.0026 -1.405 -0.501 -0.469 0.7439 0.5826 0.3275 Bcc 0.0061 3.268 1.166 1.090 0.0492 -0.5364 0.8425 Baa -0.0083 -4.409 -1.573 -1.471 0.9278 -0.1614 -0.3365 17 H(1) Bbb -0.0057 -3.046 -1.087 -1.016 0.2372 0.9511 0.1976 Bcc 0.0140 7.455 2.660 2.487 0.2881 -0.2632 0.9207 Baa -0.0053 -2.805 -1.001 -0.936 0.3175 0.7700 0.5534 18 H(1) Bbb -0.0051 -2.709 -0.966 -0.903 0.7804 0.1193 -0.6137 Bcc 0.0103 5.513 1.967 1.839 -0.5386 0.6267 -0.5631 Baa -0.8647 62.571 22.327 20.871 0.2231 0.8794 0.4206 19 O(17) Bbb -0.7584 54.875 19.581 18.304 -0.2363 -0.3698 0.8986 Bcc 1.6231 -117.447 -41.908 -39.176 0.9457 -0.2998 0.1252 Baa -1.5304 110.741 39.515 36.939 0.2898 0.9536 0.0821 20 O(17) Bbb -1.4904 107.843 38.481 35.973 -0.1440 -0.0413 0.9887 Bcc 3.0208 -218.584 -77.996 -72.912 0.9462 -0.2983 0.1254 Baa -0.0020 0.147 0.052 0.049 -0.4679 0.8246 -0.3181 21 O(17) Bbb -0.0016 0.114 0.041 0.038 0.1585 0.4324 0.8877 Bcc 0.0036 -0.261 -0.093 -0.087 0.8695 0.3649 -0.3330 Baa -0.0011 0.083 0.030 0.028 0.2507 -0.2273 0.9410 22 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.2828 0.9125 0.2957 Bcc 0.0020 -0.142 -0.051 -0.047 0.9259 0.3402 -0.1645 Baa -0.0009 -0.490 -0.175 -0.163 0.0900 -0.1830 0.9790 23 H(1) Bbb -0.0009 -0.485 -0.173 -0.162 -0.4741 0.8566 0.2037 Bcc 0.0018 0.975 0.348 0.325 0.8759 0.4825 0.0096 --------------------------------------------------------------------------------- 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 0.002215363 -0.000705961 -0.002537038 2 6 0.000053261 -0.000860834 -0.000715670 3 1 0.001172350 -0.002653754 0.002426166 4 1 -0.002766724 -0.002156384 -0.001657417 5 6 0.001597937 -0.003282921 0.004520208 6 6 -0.000318408 0.000094490 0.001124846 7 1 -0.000977590 0.003208130 0.000880789 8 1 0.000703262 -0.001085569 0.003311818 9 6 -0.001829334 0.004576048 -0.002238449 10 1 -0.000122650 -0.000054970 -0.003092463 11 6 0.000837720 0.000538646 0.000121378 12 1 -0.001408131 0.003731078 -0.000918842 13 1 0.000982572 0.000519411 0.003759891 14 1 0.003571879 0.000229717 -0.001517924 15 6 -0.001098906 0.000341451 0.000493437 16 1 0.000120255 -0.001868594 0.003347716 17 1 -0.001568761 0.003098564 0.001183962 18 1 -0.003321499 -0.001566964 -0.001278986 19 8 0.003349673 -0.014812645 -0.009277454 20 8 -0.006441726 0.020356852 0.001236591 21 8 -0.009311411 -0.006230284 0.010691706 22 8 0.016375088 0.008696649 -0.003697315 23 1 -0.001814219 -0.010112156 -0.006166948 ------------------------------------------------------------------- Cartesian Forces: Max 0.020356852 RMS 0.005034999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021328357 RMS 0.003731955 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 --- 0.00280 0.00284 0.00291 0.00387 0.00416 Eigenvalues --- 0.00421 0.00514 0.01118 0.03062 0.03710 Eigenvalues --- 0.04166 0.04694 0.05003 0.05571 0.05576 Eigenvalues --- 0.05637 0.05699 0.05714 0.05722 0.06190 Eigenvalues --- 0.06906 0.07485 0.09064 0.12725 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16337 0.17067 0.19438 0.22020 0.25000 Eigenvalues --- 0.25000 0.28809 0.28839 0.29545 0.29751 Eigenvalues --- 0.29786 0.31763 0.33915 0.33936 0.34056 Eigenvalues --- 0.34093 0.34169 0.34214 0.34218 0.34226 Eigenvalues --- 0.34313 0.34384 0.34415 0.34460 0.37087 Eigenvalues --- 0.39124 0.52496 0.61989 RFO step: Lambda=-4.09247508D-03 EMin= 2.79811568D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04028515 RMS(Int)= 0.00064037 Iteration 2 RMS(Cart)= 0.00070764 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06561 -0.00334 0.00000 -0.00957 -0.00957 2.05604 R2 2.06805 -0.00371 0.00000 -0.01068 -0.01068 2.05736 R3 2.06970 -0.00384 0.00000 -0.01108 -0.01108 2.05862 R4 2.88393 -0.00681 0.00000 -0.02255 -0.02255 2.86138 R5 2.90404 -0.00807 0.00000 -0.02762 -0.02762 2.87641 R6 2.88879 -0.00695 0.00000 -0.02319 -0.02319 2.86560 R7 2.84580 -0.01018 0.00000 -0.03163 -0.03163 2.81416 R8 2.06950 -0.00345 0.00000 -0.00997 -0.00997 2.05953 R9 2.07439 -0.00353 0.00000 -0.01029 -0.01029 2.06410 R10 2.90339 -0.00792 0.00000 -0.02708 -0.02708 2.87631 R11 2.07473 -0.00306 0.00000 -0.00892 -0.00892 2.06581 R12 2.88463 -0.00655 0.00000 -0.02170 -0.02170 2.86293 R13 2.72762 -0.00922 0.00000 -0.02331 -0.02331 2.70430 R14 2.07173 -0.00405 0.00000 -0.01173 -0.01173 2.06000 R15 2.07235 -0.00387 0.00000 -0.01122 -0.01122 2.06113 R16 2.06636 -0.00387 0.00000 -0.01110 -0.01110 2.05526 R17 2.07045 -0.00378 0.00000 -0.01092 -0.01092 2.05953 R18 2.06687 -0.00360 0.00000 -0.01033 -0.01033 2.05654 R19 2.06964 -0.00384 0.00000 -0.01110 -0.01110 2.05854 R20 2.49400 -0.02133 0.00000 -0.03418 -0.03418 2.45982 R21 2.75716 -0.01762 0.00000 -0.04699 -0.04699 2.71017 R22 1.84127 -0.01197 0.00000 -0.02262 -0.02262 1.81865 A1 1.88361 0.00069 0.00000 0.00278 0.00275 1.88636 A2 1.89497 0.00079 0.00000 0.00567 0.00566 1.90063 A3 1.94512 -0.00089 0.00000 -0.00573 -0.00574 1.93938 A4 1.89741 0.00069 0.00000 0.00478 0.00478 1.90218 A5 1.91715 -0.00078 0.00000 -0.00522 -0.00523 1.91192 A6 1.92446 -0.00042 0.00000 -0.00181 -0.00182 1.92264 A7 2.01060 -0.00090 0.00000 -0.00834 -0.00833 2.00227 A8 1.95369 0.00056 0.00000 0.00344 0.00341 1.95710 A9 1.78405 0.00028 0.00000 0.00367 0.00365 1.78771 A10 1.93698 0.00007 0.00000 -0.00120 -0.00120 1.93578 A11 1.88726 0.00003 0.00000 -0.00059 -0.00058 1.88667 A12 1.87943 0.00001 0.00000 0.00415 0.00413 1.88356 A13 1.87251 0.00087 0.00000 0.00409 0.00411 1.87662 A14 1.89302 0.00085 0.00000 0.00055 0.00050 1.89352 A15 2.04888 -0.00323 0.00000 -0.01633 -0.01635 2.03254 A16 1.86175 -0.00028 0.00000 0.00575 0.00573 1.86748 A17 1.88814 0.00110 0.00000 0.00644 0.00645 1.89458 A18 1.89127 0.00090 0.00000 0.00147 0.00140 1.89267 A19 1.93299 -0.00007 0.00000 -0.00370 -0.00370 1.92929 A20 1.95973 -0.00059 0.00000 -0.00418 -0.00418 1.95555 A21 1.82347 -0.00014 0.00000 -0.00174 -0.00173 1.82175 A22 1.92032 0.00028 0.00000 0.00271 0.00269 1.92301 A23 1.88665 0.00001 0.00000 0.00317 0.00315 1.88981 A24 1.93752 0.00053 0.00000 0.00380 0.00379 1.94131 A25 1.92131 -0.00067 0.00000 -0.00443 -0.00444 1.91687 A26 1.93115 -0.00070 0.00000 -0.00443 -0.00444 1.92672 A27 1.92747 -0.00026 0.00000 -0.00106 -0.00107 1.92641 A28 1.89639 0.00059 0.00000 0.00261 0.00260 1.89899 A29 1.89178 0.00052 0.00000 0.00347 0.00346 1.89525 A30 1.89486 0.00058 0.00000 0.00418 0.00418 1.89904 A31 1.91451 -0.00069 0.00000 -0.00445 -0.00446 1.91005 A32 1.93616 -0.00077 0.00000 -0.00487 -0.00488 1.93128 A33 1.93005 -0.00052 0.00000 -0.00277 -0.00278 1.92727 A34 1.89571 0.00066 0.00000 0.00327 0.00325 1.89896 A35 1.89021 0.00066 0.00000 0.00434 0.00434 1.89454 A36 1.89623 0.00073 0.00000 0.00490 0.00489 1.90112 A37 1.98116 -0.00393 0.00000 -0.01546 -0.01546 1.96570 A38 1.88021 -0.00226 0.00000 -0.00891 -0.00891 1.87131 A39 1.74751 -0.00080 0.00000 -0.00485 -0.00485 1.74265 D1 1.04389 -0.00014 0.00000 -0.00266 -0.00265 1.04124 D2 -3.00469 -0.00033 0.00000 -0.00854 -0.00854 -3.01323 D3 -0.99793 0.00008 0.00000 -0.00026 -0.00025 -0.99818 D4 -1.04277 0.00008 0.00000 0.00095 0.00094 -1.04182 D5 1.19184 -0.00011 0.00000 -0.00493 -0.00494 1.18690 D6 -3.08459 0.00029 0.00000 0.00335 0.00335 -3.08124 D7 -3.13351 -0.00002 0.00000 -0.00052 -0.00052 -3.13403 D8 -0.89890 -0.00020 0.00000 -0.00641 -0.00641 -0.90531 D9 1.10785 0.00020 0.00000 0.00187 0.00188 1.10973 D10 -3.03311 0.00034 0.00000 0.01212 0.01213 -3.02099 D11 1.24512 -0.00020 0.00000 0.00305 0.00306 1.24819 D12 -0.90450 0.00027 0.00000 0.01265 0.01265 -0.89185 D13 1.00714 0.00028 0.00000 0.01559 0.01558 1.02272 D14 -0.99781 -0.00026 0.00000 0.00651 0.00652 -0.99129 D15 3.13576 0.00020 0.00000 0.01612 0.01610 -3.13133 D16 -1.05057 0.00021 0.00000 0.01160 0.01160 -1.03897 D17 -3.05552 -0.00034 0.00000 0.00252 0.00253 -3.05298 D18 1.07804 0.00013 0.00000 0.01213 0.01212 1.09016 D19 -1.12811 0.00039 0.00000 0.00558 0.00559 -1.12252 D20 3.06075 0.00050 0.00000 0.00749 0.00749 3.06824 D21 0.95555 0.00044 0.00000 0.00640 0.00641 0.96196 D22 1.14508 -0.00031 0.00000 -0.00395 -0.00395 1.14112 D23 -0.94925 -0.00020 0.00000 -0.00204 -0.00205 -0.95130 D24 -3.05445 -0.00026 0.00000 -0.00313 -0.00313 -3.05758 D25 -3.07565 -0.00023 0.00000 -0.00283 -0.00283 -3.07848 D26 1.11321 -0.00011 0.00000 -0.00092 -0.00093 1.11228 D27 -0.99198 -0.00018 0.00000 -0.00201 -0.00201 -0.99400 D28 -3.12300 -0.00066 0.00000 -0.02192 -0.02192 3.13826 D29 1.03161 0.00021 0.00000 -0.01399 -0.01399 1.01762 D30 -1.06262 0.00010 0.00000 -0.01457 -0.01456 -1.07718 D31 -0.57119 -0.00011 0.00000 -0.00732 -0.00730 -0.57849 D32 -2.72561 0.00001 0.00000 -0.00507 -0.00506 -2.73066 D33 1.45622 -0.00022 0.00000 -0.00631 -0.00630 1.44991 D34 1.54934 -0.00034 0.00000 -0.00815 -0.00816 1.54118 D35 -0.60508 -0.00022 0.00000 -0.00590 -0.00592 -0.61100 D36 -2.70644 -0.00045 0.00000 -0.00715 -0.00717 -2.71361 D37 -2.72171 0.00037 0.00000 0.00273 0.00273 -2.71898 D38 1.40706 0.00049 0.00000 0.00498 0.00498 1.41204 D39 -0.69430 0.00027 0.00000 0.00373 0.00373 -0.69057 D40 1.16788 -0.00012 0.00000 -0.00466 -0.00466 1.16322 D41 -0.92851 0.00003 0.00000 -0.00221 -0.00221 -0.93072 D42 -3.02700 -0.00007 0.00000 -0.00386 -0.00386 -3.03085 D43 -0.99361 0.00019 0.00000 0.00112 0.00113 -0.99249 D44 -3.09000 0.00034 0.00000 0.00357 0.00357 -3.08643 D45 1.09470 0.00024 0.00000 0.00192 0.00193 1.09663 D46 -3.08129 -0.00033 0.00000 -0.00701 -0.00702 -3.08831 D47 1.10550 -0.00018 0.00000 -0.00456 -0.00457 1.10093 D48 -0.99298 -0.00028 0.00000 -0.00621 -0.00622 -0.99920 D49 -3.01732 0.00016 0.00000 0.01799 0.01799 -2.99934 D50 -0.95795 0.00000 0.00000 0.01433 0.01432 -0.94363 D51 1.14972 0.00067 0.00000 0.02201 0.02202 1.17174 D52 2.06938 -0.00080 0.00000 -0.08694 -0.08694 1.98244 Item Value Threshold Converged? Maximum Force 0.021328 0.000450 NO RMS Force 0.003732 0.000300 NO Maximum Displacement 0.240117 0.001800 NO RMS Displacement 0.040138 0.001200 NO Predicted change in Energy=-2.092106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.085808 1.745145 1.044347 2 6 0 0.881377 1.786648 0.303331 3 1 0 0.527275 2.377352 -0.539858 4 1 0 1.747529 2.279970 0.742823 5 6 0 1.256766 0.399018 -0.172376 6 6 0 0.120250 -0.382257 -0.816451 7 1 0 0.480332 -1.394504 -0.999431 8 1 0 -0.095944 0.060836 -1.791127 9 6 0 -1.178239 -0.465534 -0.026694 10 1 0 -0.973507 -0.486341 1.046944 11 6 0 -2.009105 -1.668550 -0.423717 12 1 0 -1.494979 -2.585007 -0.133695 13 1 0 -2.168325 -1.681130 -1.502662 14 1 0 -2.976203 -1.641450 0.073122 15 6 0 2.479642 0.413768 -1.068958 16 1 0 2.254181 0.966500 -1.980793 17 1 0 2.771789 -0.599870 -1.336398 18 1 0 3.314055 0.900853 -0.565819 19 8 0 1.627553 -0.285589 1.097080 20 8 0 1.987534 -1.522767 0.912201 21 8 0 -1.857894 0.756660 -0.330396 22 8 0 -3.002148 0.831446 0.530939 23 1 0 -2.751575 1.586669 1.072275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088007 0.000000 3 H 1.761898 1.088708 0.000000 4 H 1.771517 1.089375 1.773068 0.000000 5 C 2.159541 1.514177 2.140328 2.148585 0.000000 6 C 2.826587 2.556829 2.803143 3.488096 1.522133 7 H 3.766971 3.460889 3.800040 4.259459 2.122166 8 H 3.303005 2.884500 2.705609 3.839771 2.136480 9 C 2.762615 3.069733 3.354715 4.085347 2.588034 10 H 2.470159 3.026556 3.601531 3.892172 2.691602 11 C 4.265816 4.563100 4.776613 5.573501 3.873489 12 H 4.757823 4.994941 5.373964 5.911864 4.059310 13 H 4.827808 4.958607 4.966339 6.005533 4.222312 14 H 4.667784 5.165828 5.366644 6.175732 4.705507 15 C 3.459635 2.514444 2.819104 2.702083 1.516412 16 H 3.802579 2.788271 2.654996 3.065939 2.141786 17 H 4.287370 3.458011 3.812633 3.696721 2.155927 18 H 3.705003 2.730929 3.153865 2.463435 2.153851 19 O 2.550224 2.341151 3.313825 2.592679 1.489191 20 O 3.783289 3.542109 4.410415 3.814065 2.324562 21 O 2.577789 2.994344 2.891288 4.058490 3.139105 22 O 3.260967 4.005745 3.999157 4.970166 4.338202 23 H 2.841942 3.718818 3.738316 4.564114 4.361933 6 7 8 9 10 6 C 0.000000 7 H 1.089856 0.000000 8 H 1.092275 1.754107 0.000000 9 C 1.522079 2.135430 2.135802 0.000000 10 H 2.163187 2.669468 3.020624 1.093182 0.000000 11 C 2.518520 2.569795 2.919036 1.514997 2.152423 12 H 2.815534 2.463464 3.421238 2.145680 2.463786 13 H 2.719473 2.711232 2.722576 2.153237 3.058693 14 H 3.459036 3.627532 3.830025 2.150678 2.508664 15 C 2.502828 2.696650 2.698098 3.903790 4.148672 16 H 2.780018 3.111904 2.525725 4.201277 4.657887 17 H 2.710786 2.448625 2.977785 4.163663 4.440772 18 H 3.451025 3.672419 3.719556 4.726348 4.786283 19 O 2.437808 2.634610 3.381153 3.027824 2.609278 20 O 2.788503 2.437714 3.762534 3.467187 3.140080 21 O 2.333760 3.246908 2.392148 1.431056 2.055300 22 O 3.610804 4.407330 3.798928 2.306460 2.473502 23 H 3.961228 4.860512 4.192805 2.809743 2.731215 11 12 13 14 15 11 C 0.000000 12 H 1.090106 0.000000 13 H 1.090703 1.773263 0.000000 14 H 1.087594 1.768360 1.771253 0.000000 15 C 4.990114 5.066062 5.116668 5.940918 0.000000 16 H 5.248198 5.484631 5.176593 6.194908 1.089857 17 H 4.983173 4.857219 5.059792 6.009247 1.088272 18 H 5.912534 5.955230 6.131949 6.814609 1.089332 19 O 4.177402 4.068457 4.807794 4.907282 2.430407 20 O 4.216521 3.788160 4.809138 5.035556 2.813775 21 O 2.431711 3.367066 2.722755 2.676634 4.413306 22 O 2.854381 3.792816 3.338239 2.515052 5.725745 23 H 3.658648 4.520650 4.201070 3.386667 5.772886 16 17 18 19 20 16 H 0.000000 17 H 1.771067 0.000000 18 H 1.769122 1.772008 0.000000 19 O 3.381374 2.707372 2.648994 0.000000 20 O 3.825828 2.554015 3.133390 1.301681 0.000000 21 O 4.435877 4.928101 5.179312 3.907981 4.639736 22 O 5.827181 6.234900 6.411094 4.796084 5.530336 23 H 5.896052 6.410164 6.320250 4.762639 5.670394 21 22 23 21 O 0.000000 22 O 1.434158 0.000000 23 H 1.858781 0.962389 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 0.078882 -1.744664 -1.045365 2 6 0 0.874054 -1.787353 -0.303989 3 1 0 0.517492 -2.374728 0.540487 4 1 0 1.738511 -2.284928 -0.742019 5 6 0 1.254434 -0.399994 0.168536 6 6 0 0.120617 0.387021 0.810374 7 1 0 0.484392 1.398359 0.991063 8 1 0 -0.097532 -0.052943 1.786031 9 6 0 -1.177300 0.473231 0.019993 10 1 0 -0.972148 0.490722 -1.053624 11 6 0 -2.003826 1.680263 0.413876 12 1 0 -1.486212 2.594113 0.121842 13 1 0 -2.163345 1.696003 1.492736 14 1 0 -2.970859 1.655566 -0.083216 15 6 0 2.476959 -0.417143 1.065555 16 1 0 2.249157 -0.966861 1.978628 17 1 0 2.772778 0.596039 1.330676 18 1 0 3.309721 -0.908516 0.563852 19 8 0 1.628166 0.280207 -1.102424 20 8 0 1.992673 1.516478 -0.920373 21 8 0 -1.861582 -0.745706 0.326380 22 8 0 -3.005829 -0.818301 -0.535152 23 1 0 -2.757884 -1.575735 -1.074606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0092773 0.8342298 0.7254833 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 604.3021426817 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 = 604.2864871523 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001333 -0.000433 0.000370 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185896401 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.000382330 0.000307192 0.000018885 2 6 -0.000008980 0.001372721 -0.000617673 3 1 -0.000044646 0.000226151 0.000339598 4 1 -0.000077427 0.000126703 0.000086701 5 6 0.000829369 -0.000544580 0.003431309 6 6 -0.000077331 -0.001036403 -0.000544324 7 1 0.000035323 0.000380465 -0.000300307 8 1 -0.000064039 -0.000226934 0.000012405 9 6 0.000443390 0.002328299 -0.003157433 10 1 -0.000034161 -0.000226098 0.000392439 11 6 -0.000488160 -0.000391255 0.000600402 12 1 -0.000123759 -0.000031489 -0.000073530 13 1 0.000045503 -0.000008223 0.000012984 14 1 -0.000124012 -0.000346275 -0.000101817 15 6 0.000591826 0.000532691 -0.000317898 16 1 0.000148641 -0.000073028 0.000069682 17 1 0.000040340 0.000083040 -0.000115948 18 1 0.000242749 0.000012007 -0.000232076 19 8 0.001279694 -0.004616242 -0.003964494 20 8 -0.000512777 0.003306751 0.002601901 21 8 -0.005048910 -0.004073300 0.003622741 22 8 0.004581861 0.003386863 -0.002837300 23 1 -0.002016825 -0.000489057 0.001073754 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048910 RMS 0.001670556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005403580 RMS 0.001092728 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.00D-03 DEPred=-2.09D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.4911D-01 Trust test= 9.55D-01 RLast= 1.50D-01 DXMaxT set to 4.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00285 0.00292 0.00387 0.00416 Eigenvalues --- 0.00421 0.00517 0.01116 0.03157 0.03734 Eigenvalues --- 0.04184 0.04743 0.05018 0.05617 0.05618 Eigenvalues --- 0.05668 0.05736 0.05757 0.05768 0.06207 Eigenvalues --- 0.06879 0.07471 0.08897 0.12604 0.15688 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16210 Eigenvalues --- 0.16347 0.17028 0.19420 0.22216 0.23971 Eigenvalues --- 0.25031 0.28795 0.29100 0.29627 0.29751 Eigenvalues --- 0.30637 0.32776 0.33900 0.33962 0.34069 Eigenvalues --- 0.34121 0.34182 0.34212 0.34216 0.34289 Eigenvalues --- 0.34356 0.34401 0.34441 0.35425 0.37310 Eigenvalues --- 0.39864 0.52422 0.59073 RFO step: Lambda=-6.45373538D-04 EMin= 2.79846620D-03 Quartic linear search produced a step of -0.03934. Iteration 1 RMS(Cart)= 0.03337434 RMS(Int)= 0.00033845 Iteration 2 RMS(Cart)= 0.00060614 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05604 -0.00028 0.00038 -0.00267 -0.00229 2.05374 R2 2.05736 -0.00013 0.00042 -0.00246 -0.00204 2.05532 R3 2.05862 0.00003 0.00044 -0.00211 -0.00167 2.05695 R4 2.86138 0.00175 0.00089 0.00115 0.00203 2.86341 R5 2.87641 0.00307 0.00109 0.00473 0.00582 2.88223 R6 2.86560 0.00118 0.00091 -0.00075 0.00016 2.86576 R7 2.81416 -0.00037 0.00124 -0.00737 -0.00613 2.80803 R8 2.05953 -0.00029 0.00039 -0.00279 -0.00240 2.05713 R9 2.06410 -0.00009 0.00040 -0.00229 -0.00189 2.06221 R10 2.87631 0.00211 0.00107 0.00165 0.00271 2.87903 R11 2.06581 0.00038 0.00035 -0.00068 -0.00033 2.06549 R12 2.86293 0.00088 0.00085 -0.00146 -0.00061 2.86232 R13 2.70430 -0.00022 0.00092 -0.00514 -0.00422 2.70008 R14 2.06000 -0.00005 0.00046 -0.00247 -0.00200 2.05800 R15 2.06113 -0.00002 0.00044 -0.00228 -0.00184 2.05929 R16 2.05526 0.00006 0.00044 -0.00204 -0.00160 2.05365 R17 2.05953 -0.00013 0.00043 -0.00251 -0.00209 2.05745 R18 2.05654 -0.00004 0.00041 -0.00215 -0.00174 2.05479 R19 2.05854 0.00008 0.00044 -0.00196 -0.00152 2.05702 R20 2.45982 -0.00365 0.00134 -0.01240 -0.01105 2.44877 R21 2.71017 -0.00296 0.00185 -0.01693 -0.01508 2.69509 R22 1.81865 -0.00030 0.00089 -0.00502 -0.00413 1.81452 A1 1.88636 -0.00031 -0.00011 -0.00024 -0.00035 1.88601 A2 1.90063 -0.00032 -0.00022 -0.00198 -0.00220 1.89843 A3 1.93938 0.00032 0.00023 0.00070 0.00093 1.94031 A4 1.90218 -0.00026 -0.00019 -0.00042 -0.00061 1.90157 A5 1.91192 0.00051 0.00021 0.00263 0.00283 1.91475 A6 1.92264 0.00003 0.00007 -0.00072 -0.00065 1.92200 A7 2.00227 0.00055 0.00033 0.00187 0.00216 2.00442 A8 1.95710 -0.00069 -0.00013 -0.00695 -0.00708 1.95002 A9 1.78771 0.00012 -0.00014 0.00394 0.00377 1.79148 A10 1.93578 -0.00012 0.00005 -0.00305 -0.00301 1.93277 A11 1.88667 0.00019 0.00002 0.00574 0.00576 1.89243 A12 1.88356 -0.00002 -0.00016 -0.00045 -0.00060 1.88296 A13 1.87662 -0.00102 -0.00016 -0.00517 -0.00533 1.87128 A14 1.89352 -0.00041 -0.00002 0.00139 0.00136 1.89488 A15 2.03254 0.00243 0.00064 0.00886 0.00949 2.04203 A16 1.86748 0.00021 -0.00023 -0.00346 -0.00369 1.86379 A17 1.89458 -0.00046 -0.00025 -0.00051 -0.00075 1.89383 A18 1.89267 -0.00089 -0.00006 -0.00208 -0.00216 1.89051 A19 1.92929 -0.00029 0.00015 -0.00389 -0.00376 1.92553 A20 1.95555 -0.00017 0.00016 -0.00033 -0.00019 1.95537 A21 1.82175 0.00138 0.00007 0.01168 0.01175 1.83350 A22 1.92301 -0.00001 -0.00011 -0.00582 -0.00594 1.91707 A23 1.88981 -0.00007 -0.00012 0.00058 0.00046 1.89027 A24 1.94131 -0.00079 -0.00015 -0.00139 -0.00157 1.93974 A25 1.91687 0.00010 0.00017 -0.00045 -0.00028 1.91659 A26 1.92672 -0.00015 0.00017 -0.00199 -0.00181 1.92490 A27 1.92641 0.00054 0.00004 0.00342 0.00346 1.92987 A28 1.89899 -0.00007 -0.00010 -0.00067 -0.00077 1.89822 A29 1.89525 -0.00028 -0.00014 -0.00057 -0.00071 1.89453 A30 1.89904 -0.00016 -0.00016 0.00024 0.00007 1.89911 A31 1.91005 0.00007 0.00018 -0.00075 -0.00058 1.90947 A32 1.93128 0.00007 0.00019 -0.00058 -0.00039 1.93089 A33 1.92727 0.00044 0.00011 0.00236 0.00247 1.92974 A34 1.89896 -0.00014 -0.00013 -0.00078 -0.00090 1.89806 A35 1.89454 -0.00024 -0.00017 -0.00051 -0.00068 1.89386 A36 1.90112 -0.00021 -0.00019 0.00022 0.00003 1.90115 A37 1.96570 0.00527 0.00061 0.01711 0.01772 1.98342 A38 1.87131 0.00540 0.00035 0.01893 0.01928 1.89059 A39 1.74265 0.00421 0.00019 0.02418 0.02438 1.76703 D1 1.04124 0.00045 0.00010 0.01721 0.01732 1.05856 D2 -3.01323 0.00014 0.00034 0.00833 0.00867 -3.00456 D3 -0.99818 -0.00012 0.00001 0.00695 0.00695 -0.99123 D4 -1.04182 0.00030 -0.00004 0.01539 0.01535 -1.02647 D5 1.18690 -0.00001 0.00019 0.00650 0.00670 1.19360 D6 -3.08124 -0.00027 -0.00013 0.00512 0.00499 -3.07626 D7 -3.13403 0.00028 0.00002 0.01471 0.01474 -3.11930 D8 -0.90531 -0.00003 0.00025 0.00583 0.00608 -0.89923 D9 1.10973 -0.00029 -0.00007 0.00445 0.00437 1.11410 D10 -3.02099 -0.00063 -0.00048 -0.00264 -0.00312 -3.02410 D11 1.24819 -0.00014 -0.00012 0.00340 0.00327 1.25146 D12 -0.89185 -0.00037 -0.00050 -0.00130 -0.00182 -0.89367 D13 1.02272 -0.00003 -0.00061 0.00815 0.00755 1.03027 D14 -0.99129 0.00046 -0.00026 0.01419 0.01394 -0.97735 D15 -3.13133 0.00022 -0.00063 0.00949 0.00885 -3.12248 D16 -1.03897 -0.00005 -0.00046 0.00697 0.00652 -1.03245 D17 -3.05298 0.00044 -0.00010 0.01300 0.01291 -3.04008 D18 1.09016 0.00020 -0.00048 0.00830 0.00782 1.09798 D19 -1.12252 -0.00012 -0.00022 0.00433 0.00411 -1.11842 D20 3.06824 -0.00004 -0.00029 0.00613 0.00583 3.07407 D21 0.96196 -0.00011 -0.00025 0.00468 0.00442 0.96638 D22 1.14112 -0.00004 0.00016 -0.00150 -0.00133 1.13979 D23 -0.95130 0.00004 0.00008 0.00030 0.00039 -0.95090 D24 -3.05758 -0.00003 0.00012 -0.00115 -0.00102 -3.05859 D25 -3.07848 0.00010 0.00011 0.00346 0.00357 -3.07492 D26 1.11228 0.00019 0.00004 0.00526 0.00529 1.11757 D27 -0.99400 0.00012 0.00008 0.00380 0.00388 -0.99012 D28 3.13826 0.00064 0.00086 0.03489 0.03576 -3.10917 D29 1.01762 -0.00015 0.00055 0.02807 0.02861 1.04623 D30 -1.07718 -0.00009 0.00057 0.02874 0.02931 -1.04787 D31 -0.57849 0.00005 0.00029 0.04402 0.04431 -0.53418 D32 -2.73066 0.00040 0.00020 0.05462 0.05482 -2.67584 D33 1.44991 0.00058 0.00025 0.04923 0.04946 1.49937 D34 1.54118 0.00003 0.00032 0.04299 0.04332 1.58449 D35 -0.61100 0.00038 0.00023 0.05359 0.05383 -0.55716 D36 -2.71361 0.00056 0.00028 0.04820 0.04847 -2.66513 D37 -2.71898 -0.00044 -0.00011 0.03752 0.03742 -2.68156 D38 1.41204 -0.00009 -0.00020 0.04812 0.04793 1.45997 D39 -0.69057 0.00009 -0.00015 0.04273 0.04257 -0.64800 D40 1.16322 -0.00060 0.00018 -0.01044 -0.01025 1.15297 D41 -0.93072 -0.00049 0.00009 -0.00808 -0.00799 -0.93871 D42 -3.03085 -0.00054 0.00015 -0.00930 -0.00914 -3.03999 D43 -0.99249 -0.00010 -0.00004 -0.00095 -0.00100 -0.99348 D44 -3.08643 0.00002 -0.00014 0.00141 0.00127 -3.08515 D45 1.09663 -0.00004 -0.00008 0.00019 0.00012 1.09674 D46 -3.08831 0.00051 0.00028 0.00307 0.00334 -3.08497 D47 1.10093 0.00062 0.00018 0.00544 0.00561 1.10654 D48 -0.99920 0.00057 0.00024 0.00422 0.00446 -0.99474 D49 -2.99934 0.00008 -0.00071 0.01525 0.01454 -2.98479 D50 -0.94363 0.00041 -0.00056 0.01699 0.01644 -0.92719 D51 1.17174 -0.00014 -0.00087 0.00930 0.00842 1.18016 D52 1.98244 -0.00016 0.00342 -0.05126 -0.04784 1.93460 Item Value Threshold Converged? Maximum Force 0.005404 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.092093 0.001800 NO RMS Displacement 0.033421 0.001200 NO Predicted change in Energy=-3.346904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.125688 1.744588 1.080771 2 6 0 0.907354 1.782759 0.326674 3 1 0 0.546162 2.385997 -0.503132 4 1 0 1.785317 2.261857 0.756160 5 6 0 1.260128 0.394163 -0.166626 6 6 0 0.109835 -0.365493 -0.819325 7 1 0 0.461472 -1.377037 -1.014659 8 1 0 -0.100014 0.088080 -1.789438 9 6 0 -1.195198 -0.449613 -0.037719 10 1 0 -0.995228 -0.443574 1.036824 11 6 0 -1.998736 -1.680172 -0.404171 12 1 0 -1.465076 -2.576303 -0.090840 13 1 0 -2.153473 -1.723273 -1.481999 14 1 0 -2.967246 -1.664531 0.088536 15 6 0 2.474967 0.412581 -1.074144 16 1 0 2.246351 0.982730 -1.973058 17 1 0 2.753053 -0.598243 -1.362648 18 1 0 3.319663 0.881715 -0.572856 19 8 0 1.637112 -0.310117 1.086337 20 8 0 2.021073 -1.533559 0.899398 21 8 0 -1.903854 0.746038 -0.369013 22 8 0 -3.042867 0.843022 0.483762 23 1 0 -2.800308 1.590250 1.035854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086794 0.000000 3 H 1.759816 1.087627 0.000000 4 H 1.768419 1.088491 1.771082 0.000000 5 C 2.160232 1.515254 2.142519 2.148403 0.000000 6 C 2.839553 2.562096 2.803758 3.491756 1.525211 7 H 3.774668 3.461545 3.798586 4.257924 2.119944 8 H 3.321605 2.892172 2.711559 3.841855 2.139438 9 C 2.794688 3.088202 3.360005 4.106797 2.599462 10 H 2.458951 3.013418 3.571249 3.889673 2.690116 11 C 4.295022 4.579452 4.797920 5.586145 3.870335 12 H 4.751137 4.980378 5.370241 5.889844 4.031892 13 H 4.877338 4.993217 5.013214 6.033629 4.226868 14 H 4.708807 5.191632 5.394524 6.200733 4.708930 15 C 3.454998 2.509401 2.817928 2.691738 1.516496 16 H 3.795196 2.778800 2.649620 3.049156 2.140618 17 H 4.285114 3.453923 3.809833 3.688635 2.155032 18 H 3.698717 2.727686 3.155953 2.454648 2.155090 19 O 2.550735 2.343025 3.314455 2.597312 1.485948 20 O 3.790993 3.544905 4.416489 3.805428 2.330570 21 O 2.686637 3.075981 2.951276 4.144116 3.189915 22 O 3.347982 4.063499 4.029375 5.039708 4.374957 23 H 2.930408 3.779782 3.768362 4.642977 4.400423 6 7 8 9 10 6 C 0.000000 7 H 1.088588 0.000000 8 H 1.091277 1.749890 0.000000 9 C 1.523515 2.135200 2.134728 0.000000 10 H 2.161608 2.683637 3.011947 1.093008 0.000000 11 C 2.519287 2.552882 2.941229 1.514673 2.147712 12 H 2.810466 2.450157 3.442030 2.144403 2.457828 13 H 2.721262 2.678847 2.755397 2.150917 3.053462 14 H 3.461234 3.613280 3.849604 2.152236 2.505761 15 C 2.502834 2.694519 2.692113 3.909945 4.151077 16 H 2.777320 3.110116 2.517845 4.200167 4.647749 17 H 2.708500 2.445191 2.965329 4.167279 4.453201 18 H 3.452430 3.669660 3.715390 4.737381 4.792259 19 O 2.442783 2.633369 3.383230 3.050400 2.636186 20 O 2.823334 2.473958 3.789269 3.521012 3.210144 21 O 2.343763 3.243311 2.388379 1.428822 2.053572 22 O 3.619127 4.410705 3.794439 2.314461 2.480733 23 H 3.966807 4.862983 4.186930 2.808911 2.719330 11 12 13 14 15 11 C 0.000000 12 H 1.089045 0.000000 13 H 1.089731 1.771122 0.000000 14 H 1.086746 1.766357 1.769818 0.000000 15 C 4.984225 5.042247 5.113773 5.940025 0.000000 16 H 5.251021 5.475779 5.188645 6.199980 1.088753 17 H 4.966764 4.829372 5.035269 5.997059 1.087350 18 H 5.905683 5.923172 6.129251 6.815133 1.088526 19 O 4.161497 4.018074 4.791857 4.902056 2.427337 20 O 4.228433 3.771090 4.809768 5.055489 2.808620 21 O 2.428320 3.362716 2.720027 2.674135 4.447749 22 O 2.871436 3.809380 3.352776 2.539635 5.749682 23 H 3.662220 4.518014 4.211581 3.393948 5.802372 16 17 18 19 20 16 H 0.000000 17 H 1.768848 0.000000 18 H 1.767136 1.770620 0.000000 19 O 3.376762 2.706633 2.646575 0.000000 20 O 3.825372 2.554890 3.112462 1.295833 0.000000 21 O 4.455691 4.947846 5.229253 3.971391 4.712800 22 O 5.833636 6.251333 6.449786 4.857472 5.609312 23 H 5.906895 6.432895 6.367419 4.827488 5.746522 21 22 23 21 O 0.000000 22 O 1.426178 0.000000 23 H 1.868148 0.960203 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 0.117717 -1.736707 -1.105657 2 6 0 0.893599 -1.788637 -0.346427 3 1 0 0.520291 -2.394177 0.476310 4 1 0 1.769531 -2.273717 -0.773338 5 6 0 1.257336 -0.407497 0.159677 6 6 0 0.110445 0.359320 0.809983 7 1 0 0.471217 1.365654 1.015313 8 1 0 -0.110963 -0.099189 1.775194 9 6 0 -1.188091 0.462881 0.019934 10 1 0 -0.980615 0.462692 -1.053202 11 6 0 -1.981327 1.699047 0.389944 12 1 0 -1.436158 2.591831 0.087046 13 1 0 -2.143211 1.735797 1.466957 14 1 0 -2.946445 1.697194 -0.109615 15 6 0 2.465481 -0.445347 1.075491 16 1 0 2.224595 -1.019700 1.968506 17 1 0 2.752043 0.560348 1.373468 18 1 0 3.308759 -0.919585 0.576624 19 8 0 1.650476 0.302039 -1.085330 20 8 0 2.045837 1.519977 -0.886587 21 8 0 -1.911491 -0.727698 0.337337 22 8 0 -3.045405 -0.806439 -0.524070 23 1 0 -2.806756 -1.552066 -1.080018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137234 0.8218773 0.7143213 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 602.7572210044 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 = 602.7416022660 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004888 0.002165 0.003478 Ang= -0.73 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) = -537.186104313 A.U. after 15 cycles NFock= 15 Conv=0.97D-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 -0.000680840 0.000123288 0.000815606 2 6 -0.000504275 -0.000157671 -0.000392074 3 1 -0.000191953 0.000248958 -0.000481564 4 1 0.000244625 0.000356219 0.000414944 5 6 0.000543062 -0.000194931 0.000655332 6 6 -0.000065583 0.000053834 0.000233443 7 1 0.000241481 -0.000710074 -0.000285234 8 1 0.000089393 0.000294666 -0.000512274 9 6 -0.000040063 0.000240450 0.000363968 10 1 0.000064361 0.000016366 0.000883784 11 6 -0.000146497 -0.000407487 0.000158672 12 1 0.000209483 -0.000663438 0.000125133 13 1 -0.000182280 -0.000129334 -0.000684201 14 1 -0.000618142 0.000011140 0.000247958 15 6 0.000180542 -0.000053596 -0.000662572 16 1 0.000003494 0.000302886 -0.000530893 17 1 0.000354929 -0.000480373 -0.000272454 18 1 0.000490013 0.000168080 0.000237045 19 8 -0.000790691 0.001288139 0.000397493 20 8 -0.000051199 -0.001049123 -0.000498137 21 8 -0.000178237 0.001067228 0.000537526 22 8 0.000301173 -0.001789728 -0.001973657 23 1 0.000727205 0.001464503 0.001222158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973657 RMS 0.000601409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025587 RMS 0.000529845 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= -2.08D-04 DEPred=-3.35D-04 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 7.5531D-01 5.2125D-01 Trust test= 6.21D-01 RLast= 1.74D-01 DXMaxT set to 5.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00286 0.00362 0.00386 0.00416 Eigenvalues --- 0.00424 0.00485 0.01118 0.03117 0.03746 Eigenvalues --- 0.04251 0.04743 0.04934 0.05607 0.05611 Eigenvalues --- 0.05659 0.05735 0.05749 0.05758 0.06196 Eigenvalues --- 0.07054 0.07522 0.08987 0.12718 0.14869 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16071 0.16137 Eigenvalues --- 0.16867 0.17130 0.19651 0.21813 0.24582 Eigenvalues --- 0.25589 0.28797 0.29031 0.29643 0.29739 Eigenvalues --- 0.30554 0.33008 0.33932 0.33961 0.34069 Eigenvalues --- 0.34118 0.34182 0.34215 0.34220 0.34287 Eigenvalues --- 0.34354 0.34401 0.34449 0.36304 0.37309 Eigenvalues --- 0.39752 0.53878 0.59378 RFO step: Lambda=-1.52562622D-04 EMin= 2.80045110D-03 Quartic linear search produced a step of -0.25907. Iteration 1 RMS(Cart)= 0.03347874 RMS(Int)= 0.00061765 Iteration 2 RMS(Cart)= 0.00067572 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 0.00105 0.00059 0.00113 0.00173 2.05547 R2 2.05532 0.00057 0.00053 0.00026 0.00079 2.05611 R3 2.05695 0.00052 0.00043 0.00034 0.00078 2.05773 R4 2.86341 0.00090 -0.00053 0.00337 0.00284 2.86626 R5 2.88223 -0.00016 -0.00151 0.00269 0.00118 2.88341 R6 2.86576 0.00156 -0.00004 0.00406 0.00402 2.86978 R7 2.80803 -0.00041 0.00159 -0.00375 -0.00217 2.80587 R8 2.05713 0.00079 0.00062 0.00055 0.00117 2.05830 R9 2.06221 0.00056 0.00049 0.00033 0.00082 2.06303 R10 2.87903 0.00034 -0.00070 0.00241 0.00170 2.88073 R11 2.06549 0.00088 0.00009 0.00178 0.00186 2.06735 R12 2.86232 0.00139 0.00016 0.00324 0.00340 2.86572 R13 2.70008 0.00025 0.00109 -0.00147 -0.00038 2.69970 R14 2.05800 0.00068 0.00052 0.00054 0.00106 2.05905 R15 2.05929 0.00071 0.00048 0.00067 0.00115 2.06044 R16 2.05365 0.00066 0.00042 0.00067 0.00109 2.05474 R17 2.05745 0.00060 0.00054 0.00030 0.00084 2.05829 R18 2.05479 0.00061 0.00045 0.00049 0.00094 2.05573 R19 2.05702 0.00056 0.00039 0.00051 0.00090 2.05792 R20 2.44877 0.00105 0.00286 -0.00404 -0.00118 2.44759 R21 2.69509 -0.00129 0.00391 -0.00969 -0.00578 2.68930 R22 1.81452 0.00203 0.00107 0.00089 0.00196 1.81649 A1 1.88601 -0.00001 0.00009 -0.00038 -0.00029 1.88572 A2 1.89843 -0.00030 0.00057 -0.00264 -0.00207 1.89636 A3 1.94031 0.00018 -0.00024 0.00119 0.00095 1.94125 A4 1.90157 -0.00002 0.00016 -0.00016 0.00000 1.90157 A5 1.91475 -0.00019 -0.00073 0.00069 -0.00004 1.91471 A6 1.92200 0.00033 0.00017 0.00122 0.00139 1.92339 A7 2.00442 -0.00072 -0.00056 -0.00398 -0.00453 1.99990 A8 1.95002 0.00039 0.00183 -0.00026 0.00157 1.95159 A9 1.79148 0.00017 -0.00098 0.00223 0.00125 1.79273 A10 1.93277 0.00029 0.00078 0.00002 0.00080 1.93357 A11 1.89243 -0.00031 -0.00149 -0.00087 -0.00236 1.89007 A12 1.88296 0.00019 0.00016 0.00350 0.00365 1.88662 A13 1.87128 0.00078 0.00138 0.00228 0.00366 1.87495 A14 1.89488 0.00015 -0.00035 -0.00231 -0.00266 1.89222 A15 2.04203 -0.00173 -0.00246 -0.00128 -0.00374 2.03829 A16 1.86379 -0.00029 0.00096 -0.00131 -0.00035 1.86344 A17 1.89383 0.00050 0.00019 0.00326 0.00346 1.89729 A18 1.89051 0.00068 0.00056 -0.00066 -0.00011 1.89040 A19 1.92553 0.00010 0.00097 -0.00124 -0.00027 1.92526 A20 1.95537 0.00068 0.00005 0.00291 0.00296 1.95833 A21 1.83350 -0.00114 -0.00304 0.00050 -0.00255 1.83095 A22 1.91707 -0.00034 0.00154 -0.00245 -0.00091 1.91616 A23 1.89027 0.00001 -0.00012 -0.00195 -0.00207 1.88820 A24 1.93974 0.00067 0.00041 0.00222 0.00263 1.94238 A25 1.91659 0.00024 0.00007 0.00113 0.00120 1.91779 A26 1.92490 0.00014 0.00047 -0.00031 0.00016 1.92507 A27 1.92987 -0.00004 -0.00090 0.00144 0.00054 1.93041 A28 1.89822 -0.00016 0.00020 -0.00089 -0.00069 1.89753 A29 1.89453 -0.00009 0.00018 -0.00068 -0.00049 1.89404 A30 1.89911 -0.00010 -0.00002 -0.00075 -0.00077 1.89834 A31 1.90947 0.00014 0.00015 0.00049 0.00064 1.91011 A32 1.93089 0.00031 0.00010 0.00129 0.00139 1.93228 A33 1.92974 -0.00002 -0.00064 0.00102 0.00038 1.93012 A34 1.89806 -0.00018 0.00023 -0.00100 -0.00076 1.89730 A35 1.89386 -0.00008 0.00018 -0.00083 -0.00065 1.89321 A36 1.90115 -0.00018 -0.00001 -0.00105 -0.00106 1.90009 A37 1.98342 -0.00095 -0.00459 0.00618 0.00159 1.98500 A38 1.89059 -0.00054 -0.00500 0.00809 0.00309 1.89368 A39 1.76703 -0.00027 -0.00631 0.01091 0.00460 1.77162 D1 1.05856 -0.00026 -0.00449 0.00274 -0.00175 1.05681 D2 -3.00456 -0.00013 -0.00225 -0.00085 -0.00310 -3.00766 D3 -0.99123 0.00035 -0.00180 0.00433 0.00253 -0.98870 D4 -1.02647 -0.00024 -0.00398 0.00201 -0.00197 -1.02843 D5 1.19360 -0.00011 -0.00174 -0.00158 -0.00331 1.19028 D6 -3.07626 0.00038 -0.00129 0.00360 0.00231 -3.07394 D7 -3.11930 -0.00029 -0.00382 0.00101 -0.00281 -3.12210 D8 -0.89923 -0.00016 -0.00158 -0.00258 -0.00416 -0.90339 D9 1.11410 0.00032 -0.00113 0.00260 0.00147 1.11557 D10 -3.02410 0.00020 0.00081 -0.00436 -0.00355 -3.02765 D11 1.25146 0.00006 -0.00085 -0.00285 -0.00370 1.24776 D12 -0.89367 0.00029 0.00047 0.00087 0.00134 -0.89233 D13 1.03027 0.00001 -0.00196 -0.00069 -0.00265 1.02762 D14 -0.97735 -0.00013 -0.00361 0.00081 -0.00280 -0.98015 D15 -3.12248 0.00010 -0.00229 0.00454 0.00224 -3.12024 D16 -1.03245 -0.00020 -0.00169 -0.00443 -0.00612 -1.03857 D17 -3.04008 -0.00034 -0.00334 -0.00293 -0.00627 -3.04635 D18 1.09798 -0.00011 -0.00203 0.00079 -0.00123 1.09675 D19 -1.11842 0.00035 -0.00106 0.00687 0.00581 -1.11261 D20 3.07407 0.00029 -0.00151 0.00699 0.00548 3.07956 D21 0.96638 0.00033 -0.00114 0.00679 0.00564 0.97203 D22 1.13979 -0.00007 0.00034 0.00130 0.00164 1.14143 D23 -0.95090 -0.00013 -0.00010 0.00142 0.00131 -0.94959 D24 -3.05859 -0.00009 0.00026 0.00122 0.00147 -3.05712 D25 -3.07492 -0.00016 -0.00092 0.00237 0.00145 -3.07347 D26 1.11757 -0.00022 -0.00137 0.00250 0.00113 1.11870 D27 -0.99012 -0.00018 -0.00100 0.00229 0.00129 -0.98883 D28 -3.10917 -0.00074 -0.00926 -0.04846 -0.05773 3.11629 D29 1.04623 0.00015 -0.00741 -0.04465 -0.05206 0.99417 D30 -1.04787 -0.00013 -0.00759 -0.04617 -0.05376 -1.10164 D31 -0.53418 -0.00019 -0.01148 -0.02861 -0.04008 -0.57427 D32 -2.67584 -0.00029 -0.01420 -0.02660 -0.04080 -2.71664 D33 1.49937 -0.00075 -0.01281 -0.03121 -0.04402 1.45535 D34 1.58449 0.00003 -0.01122 -0.02388 -0.03510 1.54939 D35 -0.55716 -0.00007 -0.01395 -0.02187 -0.03582 -0.59298 D36 -2.66513 -0.00054 -0.01256 -0.02649 -0.03904 -2.70417 D37 -2.68156 0.00031 -0.00969 -0.02405 -0.03374 -2.71530 D38 1.45997 0.00021 -0.01242 -0.02204 -0.03446 1.42551 D39 -0.64800 -0.00025 -0.01103 -0.02666 -0.03768 -0.68568 D40 1.15297 0.00031 0.00266 -0.00182 0.00083 1.15380 D41 -0.93871 0.00027 0.00207 -0.00124 0.00083 -0.93788 D42 -3.03999 0.00033 0.00237 -0.00103 0.00133 -3.03866 D43 -0.99348 -0.00003 0.00026 -0.00048 -0.00023 -0.99371 D44 -3.08515 -0.00007 -0.00033 0.00010 -0.00023 -3.08538 D45 1.09674 -0.00001 -0.00003 0.00030 0.00027 1.09702 D46 -3.08497 -0.00024 -0.00087 0.00213 0.00127 -3.08370 D47 1.10654 -0.00028 -0.00145 0.00271 0.00126 1.10781 D48 -0.99474 -0.00022 -0.00115 0.00292 0.00177 -0.99298 D49 -2.98479 0.00028 -0.00377 0.00537 0.00160 -2.98320 D50 -0.92719 -0.00020 -0.00426 0.00325 -0.00100 -0.92820 D51 1.18016 -0.00021 -0.00218 0.00033 -0.00185 1.17832 D52 1.93460 -0.00036 0.01239 -0.06636 -0.05396 1.88063 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.139224 0.001800 NO RMS Displacement 0.033518 0.001200 NO Predicted change in Energy=-9.478997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.099243 1.753581 1.052036 2 6 0 0.887164 1.789828 0.303053 3 1 0 0.525472 2.377098 -0.538454 4 1 0 1.754881 2.286752 0.734144 5 6 0 1.261323 0.397531 -0.168186 6 6 0 0.120469 -0.381258 -0.816347 7 1 0 0.479804 -1.392682 -1.001467 8 1 0 -0.089183 0.061952 -1.791765 9 6 0 -1.186593 -0.461933 -0.036011 10 1 0 -0.986382 -0.478877 1.039372 11 6 0 -2.011675 -1.673780 -0.423770 12 1 0 -1.493490 -2.585207 -0.127087 13 1 0 -2.167985 -1.695480 -1.502628 14 1 0 -2.980328 -1.650984 0.069650 15 6 0 2.482220 0.416369 -1.071111 16 1 0 2.253809 0.974638 -1.978039 17 1 0 2.771864 -0.595089 -1.347644 18 1 0 3.320895 0.898586 -0.571089 19 8 0 1.633260 -0.286470 1.096109 20 8 0 1.968145 -1.527644 0.938290 21 8 0 -1.873215 0.752767 -0.342630 22 8 0 -3.008828 0.856841 0.508733 23 1 0 -2.734695 1.555328 1.109529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087708 0.000000 3 H 1.760711 1.088045 0.000000 4 H 1.768181 1.088901 1.771754 0.000000 5 C 2.162925 1.516757 2.144122 2.151036 0.000000 6 C 2.837048 2.560174 2.801746 3.491934 1.525836 7 H 3.776330 3.463536 3.798382 4.263379 2.123674 8 H 3.314260 2.885666 2.703421 3.838036 2.138338 9 C 2.783114 3.079912 3.353164 4.098863 2.597777 10 H 2.482461 3.033045 3.596086 3.905943 2.697863 11 C 4.287281 4.574726 4.781200 5.586906 3.881774 12 H 4.769928 4.999346 5.373072 5.918583 4.060469 13 H 4.854137 4.974112 4.976970 6.020814 4.233389 14 H 4.694667 5.181810 5.374557 6.194314 4.716416 15 C 3.460414 2.513745 2.820822 2.699314 1.518623 16 H 3.798718 2.781301 2.650744 3.053933 2.143280 17 H 4.291575 3.459006 3.812474 3.697716 2.158274 18 H 3.707370 2.735230 3.162507 2.466382 2.157596 19 O 2.552833 2.344485 3.315657 2.601400 1.484801 20 O 3.777853 3.546501 4.416909 3.825804 2.330276 21 O 2.614825 3.018625 2.903532 4.083581 3.159423 22 O 3.280156 4.011424 3.987362 4.978793 4.347801 23 H 2.841446 3.717964 3.744308 4.564229 4.352150 6 7 8 9 10 6 C 0.000000 7 H 1.089205 0.000000 8 H 1.091710 1.750508 0.000000 9 C 1.524416 2.138990 2.135752 0.000000 10 H 2.162947 2.673904 3.018742 1.093993 0.000000 11 C 2.524038 2.572978 2.929190 1.516473 2.149373 12 H 2.817327 2.465876 3.427927 2.147272 2.460571 13 H 2.726753 2.711758 2.737441 2.153075 3.055826 14 H 3.465853 3.631325 3.841580 2.154644 2.507990 15 C 2.505789 2.699479 2.693894 3.911909 4.157740 16 H 2.781928 3.115283 2.521369 4.203757 4.660076 17 H 2.712544 2.451435 2.968929 4.172229 4.453736 18 H 3.455558 3.675178 3.717343 4.738646 4.800378 19 O 2.440288 2.637042 3.380536 3.043691 2.627311 20 O 2.794076 2.448680 3.769963 3.469493 3.136775 21 O 2.342050 3.251725 2.399997 1.428621 2.052645 22 O 3.616797 4.417194 3.801114 2.314400 2.481130 23 H 3.951117 4.845623 4.200763 2.788946 2.683191 11 12 13 14 15 11 C 0.000000 12 H 1.089605 0.000000 13 H 1.090338 1.771630 0.000000 14 H 1.087323 1.766966 1.770293 0.000000 15 C 4.998286 5.070198 5.125477 5.951026 0.000000 16 H 5.255875 5.490061 5.187273 6.203475 1.089199 17 H 4.989926 4.862465 5.063298 6.017586 1.087848 18 H 5.922421 5.959216 6.142047 6.827610 1.089004 19 O 4.185715 4.069025 4.815413 4.919421 2.431369 20 O 4.208983 3.773113 4.805603 5.025648 2.842737 21 O 2.431847 3.366411 2.725142 2.678374 4.428731 22 O 2.875398 3.814212 3.356625 2.546132 5.730752 23 H 3.647039 4.495981 4.208595 3.379662 5.767895 16 17 18 19 20 16 H 0.000000 17 H 1.769130 0.000000 18 H 1.767474 1.770745 0.000000 19 O 3.380215 2.713594 2.651795 0.000000 20 O 3.853309 2.596366 3.161447 1.295210 0.000000 21 O 4.444785 4.939993 5.201176 3.930057 4.647266 22 O 5.821791 6.242646 6.421304 4.816757 5.535390 23 H 5.895375 6.401889 6.318699 4.740404 5.625900 21 22 23 21 O 0.000000 22 O 1.423119 0.000000 23 H 1.869496 0.961243 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 0.098615 -1.743778 -1.066875 2 6 0 0.883137 -1.787118 -0.314708 3 1 0 0.515357 -2.377084 0.522261 4 1 0 1.750614 -2.285522 -0.744574 5 6 0 1.261100 -0.398801 0.165159 6 6 0 0.120738 0.381522 0.812341 7 1 0 0.483512 1.390477 1.004108 8 1 0 -0.094979 -0.065703 1.784599 9 6 0 -1.182595 0.471636 0.026818 10 1 0 -0.977676 0.493148 -1.047597 11 6 0 -2.004250 1.684986 0.417146 12 1 0 -1.480968 2.595701 0.127298 13 1 0 -2.165121 1.701916 1.495419 14 1 0 -2.970851 1.668760 -0.080537 15 6 0 2.477999 -0.427333 1.073211 16 1 0 2.243336 -0.989190 1.976319 17 1 0 2.770689 0.581490 1.356091 18 1 0 3.316793 -0.910560 0.574366 19 8 0 1.641355 0.289979 -1.094056 20 8 0 1.980763 1.528920 -0.928534 21 8 0 -1.875625 -0.741684 0.324346 22 8 0 -3.007981 -0.836680 -0.532400 23 1 0 -2.734192 -1.533285 -1.135533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9959050 0.8314454 0.7225850 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 603.6071571785 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 = 603.5914796637 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002853 -0.001802 -0.004101 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186167491 A.U. after 15 cycles NFock= 15 Conv=0.67D-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 -0.000112213 -0.000053952 0.000092029 2 6 0.000275670 -0.000068707 0.000116189 3 1 -0.000074315 0.000042060 -0.000170740 4 1 0.000324081 0.000162353 0.000148143 5 6 -0.000651213 -0.000312955 0.000144142 6 6 -0.000439699 0.000263423 -0.000380797 7 1 -0.000161012 -0.000230024 0.000121876 8 1 -0.000057342 0.000184389 -0.000295313 9 6 0.000206778 -0.000301145 0.000530045 10 1 0.000196506 -0.000127675 0.000333640 11 6 0.000265377 0.000029629 -0.000143231 12 1 0.000142822 -0.000240375 0.000069962 13 1 -0.000105798 -0.000059821 -0.000306703 14 1 -0.000204533 0.000169447 0.000151252 15 6 -0.000075215 -0.000135486 0.000305651 16 1 -0.000054136 0.000119264 -0.000240550 17 1 0.000112499 -0.000440635 -0.000075388 18 1 0.000178920 0.000106871 0.000181195 19 8 -0.000298072 0.002044114 0.000786991 20 8 0.000712516 -0.001440867 -0.000721684 21 8 -0.000125841 0.000628865 -0.000615615 22 8 -0.000646952 -0.001187308 -0.000733018 23 1 0.000591172 0.000848533 0.000701923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044114 RMS 0.000475866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001653063 RMS 0.000294667 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= -6.32D-05 DEPred=-9.48D-05 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.7663D-01 4.7833D-01 Trust test= 6.67D-01 RLast= 1.59D-01 DXMaxT set to 5.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00280 0.00285 0.00385 0.00415 0.00419 Eigenvalues --- 0.00425 0.00525 0.01126 0.03222 0.03798 Eigenvalues --- 0.04230 0.04746 0.05060 0.05599 0.05606 Eigenvalues --- 0.05654 0.05732 0.05740 0.05750 0.06239 Eigenvalues --- 0.07382 0.08031 0.09031 0.12660 0.14991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16020 0.16060 0.16317 Eigenvalues --- 0.16926 0.17264 0.19689 0.22809 0.24223 Eigenvalues --- 0.25881 0.28200 0.29156 0.29645 0.29736 Eigenvalues --- 0.30504 0.33088 0.33939 0.33990 0.34073 Eigenvalues --- 0.34115 0.34180 0.34213 0.34248 0.34280 Eigenvalues --- 0.34356 0.34412 0.34514 0.34948 0.37281 Eigenvalues --- 0.39520 0.53019 0.60840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.96200411D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70851 0.29149 Iteration 1 RMS(Cart)= 0.01045173 RMS(Int)= 0.00019634 Iteration 2 RMS(Cart)= 0.00019854 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05547 0.00015 -0.00050 0.00124 0.00074 2.05621 R2 2.05611 0.00018 -0.00023 0.00079 0.00056 2.05667 R3 2.05773 0.00039 -0.00023 0.00114 0.00092 2.05864 R4 2.86626 0.00003 -0.00083 0.00149 0.00066 2.86692 R5 2.88341 0.00050 -0.00034 0.00145 0.00111 2.88452 R6 2.86978 0.00003 -0.00117 0.00217 0.00100 2.87078 R7 2.80587 -0.00012 0.00063 -0.00122 -0.00059 2.80528 R8 2.05830 0.00014 -0.00034 0.00094 0.00060 2.05890 R9 2.06303 0.00035 -0.00024 0.00110 0.00087 2.06390 R10 2.88073 -0.00026 -0.00050 0.00025 -0.00025 2.88048 R11 2.06735 0.00037 -0.00054 0.00164 0.00110 2.06845 R12 2.86572 0.00009 -0.00099 0.00199 0.00100 2.86672 R13 2.69970 0.00047 0.00011 0.00063 0.00074 2.70045 R14 2.05905 0.00029 -0.00031 0.00112 0.00082 2.05987 R15 2.06044 0.00032 -0.00033 0.00122 0.00089 2.06133 R16 2.05474 0.00025 -0.00032 0.00107 0.00075 2.05549 R17 2.05829 0.00027 -0.00025 0.00098 0.00074 2.05903 R18 2.05573 0.00046 -0.00027 0.00135 0.00107 2.05681 R19 2.05792 0.00027 -0.00026 0.00099 0.00073 2.05865 R20 2.44759 0.00165 0.00034 0.00130 0.00164 2.44923 R21 2.68930 0.00000 0.00169 -0.00265 -0.00096 2.68834 R22 1.81649 0.00122 -0.00057 0.00256 0.00199 1.81847 A1 1.88572 0.00005 0.00008 -0.00006 0.00003 1.88575 A2 1.89636 0.00004 0.00060 -0.00084 -0.00023 1.89613 A3 1.94125 -0.00006 -0.00028 0.00023 -0.00004 1.94121 A4 1.90157 0.00005 0.00000 0.00025 0.00025 1.90182 A5 1.91471 -0.00007 0.00001 -0.00042 -0.00041 1.91429 A6 1.92339 0.00000 -0.00041 0.00082 0.00041 1.92380 A7 1.99990 0.00018 0.00132 -0.00064 0.00068 2.00058 A8 1.95159 0.00013 -0.00046 0.00105 0.00059 1.95219 A9 1.79273 -0.00015 -0.00036 0.00003 -0.00033 1.79240 A10 1.93357 -0.00022 -0.00023 -0.00021 -0.00045 1.93312 A11 1.89007 0.00038 0.00069 0.00078 0.00146 1.89153 A12 1.88662 -0.00032 -0.00107 -0.00104 -0.00211 1.88451 A13 1.87495 -0.00001 -0.00107 0.00149 0.00042 1.87537 A14 1.89222 -0.00005 0.00078 -0.00053 0.00025 1.89247 A15 2.03829 0.00030 0.00109 -0.00155 -0.00046 2.03783 A16 1.86344 0.00009 0.00010 0.00033 0.00043 1.86387 A17 1.89729 -0.00031 -0.00101 -0.00040 -0.00141 1.89588 A18 1.89040 -0.00003 0.00003 0.00081 0.00085 1.89124 A19 1.92526 0.00003 0.00008 0.00021 0.00029 1.92555 A20 1.95833 -0.00012 -0.00086 0.00053 -0.00033 1.95800 A21 1.83095 0.00002 0.00074 -0.00217 -0.00142 1.82953 A22 1.91616 0.00003 0.00026 -0.00019 0.00007 1.91624 A23 1.88820 0.00016 0.00060 0.00095 0.00156 1.88976 A24 1.94238 -0.00010 -0.00077 0.00062 -0.00015 1.94223 A25 1.91779 0.00003 -0.00035 0.00085 0.00050 1.91829 A26 1.92507 0.00015 -0.00005 0.00076 0.00071 1.92578 A27 1.93041 -0.00027 -0.00016 -0.00097 -0.00113 1.92928 A28 1.89753 -0.00004 0.00020 -0.00022 -0.00002 1.89751 A29 1.89404 0.00010 0.00014 0.00005 0.00020 1.89424 A30 1.89834 0.00003 0.00022 -0.00049 -0.00026 1.89808 A31 1.91011 0.00005 -0.00019 0.00062 0.00043 1.91054 A32 1.93228 -0.00005 -0.00040 0.00052 0.00012 1.93240 A33 1.93012 -0.00009 -0.00011 -0.00023 -0.00035 1.92977 A34 1.89730 0.00001 0.00022 -0.00026 -0.00004 1.89726 A35 1.89321 0.00004 0.00019 -0.00008 0.00011 1.89332 A36 1.90009 0.00004 0.00031 -0.00059 -0.00028 1.89981 A37 1.98500 -0.00117 -0.00046 -0.00254 -0.00300 1.98200 A38 1.89368 -0.00062 -0.00090 -0.00046 -0.00136 1.89232 A39 1.77162 -0.00043 -0.00134 0.00005 -0.00129 1.77034 D1 1.05681 0.00016 0.00051 0.00042 0.00093 1.05774 D2 -3.00766 0.00011 0.00090 0.00051 0.00141 -3.00625 D3 -0.98870 -0.00029 -0.00074 -0.00022 -0.00096 -0.98966 D4 -1.02843 0.00018 0.00057 0.00062 0.00119 -1.02724 D5 1.19028 0.00013 0.00097 0.00071 0.00167 1.19196 D6 -3.07394 -0.00027 -0.00067 -0.00002 -0.00070 -3.07464 D7 -3.12210 0.00017 0.00082 0.00006 0.00088 -3.12122 D8 -0.90339 0.00012 0.00121 0.00015 0.00136 -0.90203 D9 1.11557 -0.00028 -0.00043 -0.00058 -0.00101 1.11456 D10 -3.02765 0.00008 0.00103 -0.00119 -0.00015 -3.02780 D11 1.24776 0.00001 0.00108 -0.00207 -0.00099 1.24677 D12 -0.89233 -0.00013 -0.00039 -0.00160 -0.00199 -0.89432 D13 1.02762 -0.00005 0.00077 -0.00192 -0.00115 1.02647 D14 -0.98015 -0.00013 0.00082 -0.00281 -0.00199 -0.98214 D15 -3.12024 -0.00026 -0.00065 -0.00234 -0.00299 -3.12323 D16 -1.03857 0.00024 0.00178 -0.00100 0.00078 -1.03779 D17 -3.04635 0.00017 0.00183 -0.00189 -0.00006 -3.04641 D18 1.09675 0.00003 0.00036 -0.00142 -0.00106 1.09569 D19 -1.11261 -0.00016 -0.00169 0.00091 -0.00078 -1.11339 D20 3.07956 -0.00018 -0.00160 0.00051 -0.00108 3.07847 D21 0.97203 -0.00014 -0.00165 0.00106 -0.00058 0.97145 D22 1.14143 0.00000 -0.00048 0.00074 0.00026 1.14169 D23 -0.94959 -0.00001 -0.00038 0.00034 -0.00005 -0.94963 D24 -3.05712 0.00003 -0.00043 0.00089 0.00046 -3.05666 D25 -3.07347 0.00013 -0.00042 0.00092 0.00050 -3.07297 D26 1.11870 0.00012 -0.00033 0.00052 0.00019 1.11889 D27 -0.98883 0.00016 -0.00038 0.00107 0.00070 -0.98813 D28 3.11629 0.00041 0.01683 0.02858 0.04541 -3.12149 D29 0.99417 0.00010 0.01517 0.02894 0.04411 1.03828 D30 -1.10164 0.00034 0.01567 0.02935 0.04502 -1.05662 D31 -0.57427 0.00004 0.01168 -0.00534 0.00635 -0.56792 D32 -2.71664 0.00007 0.01189 -0.00562 0.00627 -2.71037 D33 1.45535 0.00026 0.01283 -0.00530 0.00753 1.46288 D34 1.54939 -0.00001 0.01023 -0.00478 0.00545 1.55485 D35 -0.59298 0.00002 0.01044 -0.00507 0.00538 -0.58761 D36 -2.70417 0.00020 0.01138 -0.00474 0.00664 -2.69754 D37 -2.71530 -0.00008 0.00984 -0.00418 0.00566 -2.70964 D38 1.42551 -0.00005 0.01004 -0.00446 0.00558 1.43109 D39 -0.68568 0.00013 0.01098 -0.00414 0.00684 -0.67884 D40 1.15380 0.00007 -0.00024 0.00184 0.00160 1.15540 D41 -0.93788 0.00000 -0.00024 0.00110 0.00086 -0.93702 D42 -3.03866 0.00004 -0.00039 0.00184 0.00145 -3.03721 D43 -0.99371 0.00009 0.00007 0.00133 0.00140 -0.99231 D44 -3.08538 0.00003 0.00007 0.00059 0.00065 -3.08473 D45 1.09702 0.00007 -0.00008 0.00133 0.00125 1.09827 D46 -3.08370 -0.00006 -0.00037 -0.00013 -0.00050 -3.08420 D47 1.10781 -0.00013 -0.00037 -0.00088 -0.00125 1.10656 D48 -0.99298 -0.00008 -0.00051 -0.00013 -0.00065 -0.99363 D49 -2.98320 -0.00017 -0.00047 -0.00364 -0.00411 -2.98730 D50 -0.92820 -0.00005 0.00029 -0.00405 -0.00376 -0.93196 D51 1.17832 0.00003 0.00054 -0.00329 -0.00275 1.17557 D52 1.88063 -0.00015 0.01573 -0.04955 -0.03382 1.84681 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.082282 0.001800 NO RMS Displacement 0.010471 0.001200 NO Predicted change in Energy=-3.498649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.100032 1.755931 1.054234 2 6 0 0.888568 1.790416 0.305246 3 1 0 0.528616 2.379122 -0.536387 4 1 0 1.757777 2.284968 0.737283 5 6 0 1.258756 0.397024 -0.167022 6 6 0 0.116283 -0.378473 -0.817655 7 1 0 0.472898 -1.391074 -1.003454 8 1 0 -0.091766 0.066717 -1.793028 9 6 0 -1.190836 -0.458129 -0.037571 10 1 0 -0.991184 -0.471306 1.038562 11 6 0 -2.014317 -1.672739 -0.422143 12 1 0 -1.495972 -2.583132 -0.121008 13 1 0 -2.169782 -1.699122 -1.501493 14 1 0 -2.983872 -1.647959 0.070282 15 6 0 2.481522 0.411732 -1.068384 16 1 0 2.256798 0.971002 -1.976085 17 1 0 2.768517 -0.601192 -1.344549 18 1 0 3.321234 0.891036 -0.566467 19 8 0 1.629398 -0.288072 1.096695 20 8 0 2.011687 -1.514945 0.928013 21 8 0 -1.878169 0.754895 -0.350990 22 8 0 -3.016919 0.857955 0.495440 23 1 0 -2.733094 1.537211 1.115171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088100 0.000000 3 H 1.761285 1.088341 0.000000 4 H 1.768745 1.089386 1.772551 0.000000 5 C 2.163501 1.517108 2.144352 2.152003 0.000000 6 C 2.838998 2.561524 2.802402 3.493744 1.526422 7 H 3.778458 3.465163 3.799426 4.265485 2.124732 8 H 3.316192 2.887031 2.703930 3.839781 2.139371 9 C 2.785756 3.081785 3.354896 4.101134 2.597797 10 H 2.480238 3.030941 3.593771 3.904433 2.696231 11 C 4.290214 4.577038 4.785095 5.588953 3.880981 12 H 4.770313 4.999564 5.375449 5.917933 4.058568 13 H 4.860163 4.979426 4.984462 6.025845 4.234326 14 H 4.697349 5.183958 5.378010 6.196453 4.715736 15 C 3.461773 2.514981 2.822674 2.700602 1.519153 16 H 3.801393 2.783516 2.653704 3.055797 2.144353 17 H 4.293135 3.460610 3.814782 3.699397 2.159256 18 H 3.708215 2.736171 3.164494 2.467227 2.158105 19 O 2.553177 2.344212 3.315510 2.601190 1.484491 20 O 3.790645 3.546075 4.416755 3.813160 2.328440 21 O 2.624882 3.026183 2.909484 4.092134 3.162628 22 O 3.291503 4.019762 3.993674 4.989246 4.351174 23 H 2.842209 3.719748 3.751693 4.568354 4.344986 6 7 8 9 10 6 C 0.000000 7 H 1.089522 0.000000 8 H 1.092168 1.751408 0.000000 9 C 1.524283 2.138066 2.136598 0.000000 10 H 2.163480 2.675694 3.019326 1.094576 0.000000 11 C 2.524087 2.569727 2.932787 1.517001 2.150326 12 H 2.818724 2.464987 3.433533 2.148419 2.461549 13 H 2.727241 2.706787 2.742505 2.154407 3.057533 14 H 3.465688 3.628796 3.843998 2.154601 2.508562 15 C 2.506321 2.699796 2.695544 3.912218 4.156761 16 H 2.782956 3.115721 2.523290 4.205525 4.660229 17 H 2.713221 2.451556 2.971272 4.171947 4.453251 18 H 3.456364 3.675867 3.719210 4.739067 4.798858 19 O 2.441808 2.639078 3.382127 3.044536 2.627623 20 O 2.816289 2.472605 3.785530 3.507900 3.180981 21 O 2.340969 3.249370 2.396726 1.429016 2.054547 22 O 3.615236 4.414028 3.797324 2.313171 2.483047 23 H 3.940128 4.831335 4.194828 2.772860 2.659747 11 12 13 14 15 11 C 0.000000 12 H 1.090037 0.000000 13 H 1.090808 1.772352 0.000000 14 H 1.087719 1.767764 1.770830 0.000000 15 C 4.997521 5.068253 5.126199 5.950582 0.000000 16 H 5.257997 5.491490 5.191282 6.205739 1.089590 17 H 4.987439 4.859116 5.061312 6.015601 1.088416 18 H 5.921307 5.955984 6.142837 6.826881 1.089389 19 O 4.183400 4.064239 4.814085 4.917833 2.429693 20 O 4.249297 3.813808 4.839535 5.070405 2.813971 21 O 2.432489 3.367697 2.725967 2.678386 4.431627 22 O 2.872557 3.812397 3.353212 2.541939 5.733892 23 H 3.630943 4.476140 4.199774 3.361545 5.764272 16 17 18 19 20 16 H 0.000000 17 H 1.769884 0.000000 18 H 1.768175 1.771342 0.000000 19 O 3.379479 2.712068 2.649285 0.000000 20 O 3.830640 2.563645 3.120437 1.296077 0.000000 21 O 4.448099 4.941440 5.205646 3.935302 4.681773 22 O 5.825230 6.243873 6.426580 4.823189 5.577155 23 H 5.897073 6.394585 6.316671 4.728989 5.644787 21 22 23 21 O 0.000000 22 O 1.422609 0.000000 23 H 1.868834 0.962295 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 0.096253 -1.747390 -1.067205 2 6 0 0.879239 -1.789289 -0.312792 3 1 0 0.509367 -2.377808 0.524660 4 1 0 1.748085 -2.288586 -0.740075 5 6 0 1.255564 -0.399744 0.165914 6 6 0 0.113839 0.381763 0.810642 7 1 0 0.476018 1.391399 1.001739 8 1 0 -0.104103 -0.064644 1.783295 9 6 0 -1.187179 0.472456 0.021614 10 1 0 -0.979864 0.487191 -1.053049 11 6 0 -2.005065 1.691608 0.403744 12 1 0 -1.478427 2.599257 0.108776 13 1 0 -2.167948 1.716122 1.482044 14 1 0 -2.971272 1.674782 -0.095549 15 6 0 2.471820 -0.425243 1.075802 16 1 0 2.236904 -0.985429 1.980353 17 1 0 2.763749 0.584946 1.356776 18 1 0 3.311766 -0.908902 0.578477 19 8 0 1.639755 0.286236 -1.093269 20 8 0 2.029186 1.510009 -0.918515 21 8 0 -1.884942 -0.736696 0.326842 22 8 0 -3.018375 -0.829684 -0.527851 23 1 0 -2.734819 -1.509175 -1.147446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0065098 0.8266341 0.7193522 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 603.2517552193 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 = 603.2360873711 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001394 0.001319 0.001952 Ang= 0.31 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) = -537.186193073 A.U. after 16 cycles NFock= 16 Conv=0.27D-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 0.000020104 -0.000023876 -0.000039291 2 6 0.000124719 -0.000064922 -0.000046234 3 1 -0.000051393 -0.000020848 0.000016715 4 1 0.000058822 -0.000047739 -0.000015847 5 6 0.000354616 0.000034159 -0.000021310 6 6 -0.000045037 0.000012134 0.000061995 7 1 0.000072663 -0.000101380 0.000080271 8 1 -0.000027067 0.000001383 0.000008466 9 6 0.000172082 -0.000364130 -0.000084985 10 1 0.000095495 -0.000032605 0.000009232 11 6 0.000096974 0.000047655 -0.000031756 12 1 0.000021581 0.000016777 0.000006453 13 1 0.000008625 0.000007420 0.000005736 14 1 0.000023539 0.000080818 0.000008904 15 6 -0.000134929 0.000032608 -0.000144161 16 1 -0.000035820 0.000042370 0.000001911 17 1 -0.000049435 0.000070139 0.000056661 18 1 -0.000023405 0.000014155 0.000062760 19 8 -0.000407754 0.001079241 0.000354128 20 8 0.000109068 -0.001013691 -0.000288105 21 8 -0.000031451 0.000026854 -0.000207151 22 8 -0.000298282 -0.000032914 -0.000011427 23 1 -0.000053716 0.000236392 0.000217034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079241 RMS 0.000217643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029955 RMS 0.000155724 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= -2.56D-05 DEPred=-3.50D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 8.7663D-01 2.6266D-01 Trust test= 7.31D-01 RLast= 8.76D-02 DXMaxT set to 5.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00280 0.00320 0.00385 0.00407 0.00417 Eigenvalues --- 0.00468 0.00688 0.01115 0.03238 0.03792 Eigenvalues --- 0.04232 0.04745 0.05019 0.05594 0.05606 Eigenvalues --- 0.05652 0.05724 0.05736 0.05748 0.06232 Eigenvalues --- 0.07422 0.08252 0.09047 0.12659 0.14936 Eigenvalues --- 0.15956 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.16184 0.16477 Eigenvalues --- 0.17238 0.17484 0.19736 0.22744 0.23791 Eigenvalues --- 0.25829 0.28830 0.29143 0.29659 0.29777 Eigenvalues --- 0.31268 0.33122 0.33777 0.33956 0.34068 Eigenvalues --- 0.34125 0.34183 0.34193 0.34229 0.34268 Eigenvalues --- 0.34360 0.34413 0.34573 0.35327 0.37657 Eigenvalues --- 0.40108 0.51090 0.59784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.26500128D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71447 0.20717 0.07836 Iteration 1 RMS(Cart)= 0.00795600 RMS(Int)= 0.00004580 Iteration 2 RMS(Cart)= 0.00004942 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05621 -0.00004 -0.00035 0.00046 0.00011 2.05632 R2 2.05667 -0.00001 -0.00022 0.00037 0.00015 2.05682 R3 2.05864 0.00002 -0.00032 0.00061 0.00028 2.05892 R4 2.86692 -0.00021 -0.00041 0.00006 -0.00035 2.86657 R5 2.88452 0.00000 -0.00041 0.00061 0.00020 2.88472 R6 2.87078 -0.00018 -0.00060 0.00039 -0.00021 2.87058 R7 2.80528 -0.00005 0.00034 -0.00039 -0.00006 2.80522 R8 2.05890 0.00010 -0.00026 0.00063 0.00037 2.05926 R9 2.06390 0.00000 -0.00031 0.00054 0.00023 2.06413 R10 2.88048 -0.00007 -0.00006 -0.00019 -0.00025 2.88022 R11 2.06845 0.00003 -0.00046 0.00076 0.00030 2.06875 R12 2.86672 -0.00020 -0.00055 0.00032 -0.00023 2.86649 R13 2.70045 0.00038 -0.00018 0.00110 0.00092 2.70137 R14 2.05987 0.00000 -0.00032 0.00053 0.00022 2.06009 R15 2.06133 -0.00001 -0.00034 0.00056 0.00022 2.06155 R16 2.05549 -0.00001 -0.00030 0.00047 0.00017 2.05566 R17 2.05903 0.00003 -0.00028 0.00054 0.00026 2.05929 R18 2.05681 -0.00009 -0.00038 0.00049 0.00011 2.05692 R19 2.05865 0.00002 -0.00028 0.00051 0.00023 2.05887 R20 2.44923 0.00103 -0.00038 0.00209 0.00171 2.45095 R21 2.68834 0.00042 0.00073 0.00019 0.00091 2.68926 R22 1.81847 0.00029 -0.00072 0.00162 0.00090 1.81937 A1 1.88575 -0.00001 0.00001 -0.00008 -0.00007 1.88568 A2 1.89613 0.00006 0.00023 0.00000 0.00023 1.89636 A3 1.94121 -0.00003 -0.00006 -0.00012 -0.00018 1.94103 A4 1.90182 0.00005 -0.00007 0.00042 0.00035 1.90217 A5 1.91429 0.00002 0.00012 -0.00014 -0.00002 1.91427 A6 1.92380 -0.00010 -0.00023 -0.00006 -0.00029 1.92351 A7 2.00058 0.00028 0.00016 0.00106 0.00122 2.00180 A8 1.95219 -0.00020 -0.00029 -0.00003 -0.00032 1.95187 A9 1.79240 -0.00002 0.00000 -0.00017 -0.00018 1.79222 A10 1.93312 -0.00007 0.00007 -0.00046 -0.00039 1.93273 A11 1.89153 -0.00023 -0.00023 -0.00080 -0.00103 1.89050 A12 1.88451 0.00025 0.00032 0.00036 0.00068 1.88519 A13 1.87537 -0.00014 -0.00041 -0.00063 -0.00103 1.87434 A14 1.89247 0.00000 0.00014 0.00061 0.00075 1.89322 A15 2.03783 0.00022 0.00042 0.00006 0.00048 2.03831 A16 1.86387 0.00006 -0.00009 0.00052 0.00043 1.86430 A17 1.89588 -0.00006 0.00013 -0.00126 -0.00113 1.89474 A18 1.89124 -0.00008 -0.00023 0.00074 0.00050 1.89175 A19 1.92555 -0.00004 -0.00006 -0.00010 -0.00016 1.92539 A20 1.95800 -0.00008 -0.00014 -0.00043 -0.00057 1.95743 A21 1.82953 0.00014 0.00061 -0.00054 0.00006 1.82959 A22 1.91624 0.00005 0.00005 0.00010 0.00015 1.91638 A23 1.88976 0.00004 -0.00028 0.00137 0.00109 1.89084 A24 1.94223 -0.00010 -0.00016 -0.00035 -0.00052 1.94171 A25 1.91829 -0.00002 -0.00024 0.00032 0.00008 1.91837 A26 1.92578 0.00001 -0.00022 0.00045 0.00024 1.92602 A27 1.92928 -0.00011 0.00028 -0.00110 -0.00082 1.92846 A28 1.89751 0.00002 0.00006 0.00010 0.00016 1.89767 A29 1.89424 0.00006 -0.00002 0.00034 0.00032 1.89456 A30 1.89808 0.00004 0.00014 -0.00009 0.00004 1.89812 A31 1.91054 -0.00003 -0.00017 0.00018 0.00000 1.91054 A32 1.93240 -0.00003 -0.00014 0.00004 -0.00010 1.93230 A33 1.92977 -0.00008 0.00007 -0.00058 -0.00051 1.92926 A34 1.89726 0.00005 0.00007 0.00026 0.00033 1.89759 A35 1.89332 0.00005 0.00002 0.00017 0.00019 1.89351 A36 1.89981 0.00005 0.00016 -0.00005 0.00011 1.89992 A37 1.98200 -0.00043 0.00073 -0.00285 -0.00211 1.97989 A38 1.89232 0.00042 0.00015 0.00028 0.00043 1.89275 A39 1.77034 0.00024 0.00001 0.00023 0.00024 1.77058 D1 1.05774 -0.00003 -0.00013 0.00157 0.00144 1.05918 D2 -3.00625 -0.00006 -0.00016 0.00181 0.00165 -3.00460 D3 -0.98966 0.00013 0.00008 0.00212 0.00220 -0.98746 D4 -1.02724 -0.00002 -0.00019 0.00184 0.00165 -1.02559 D5 1.19196 -0.00005 -0.00022 0.00208 0.00186 1.19382 D6 -3.07464 0.00014 0.00002 0.00240 0.00241 -3.07223 D7 -3.12122 -0.00004 -0.00003 0.00145 0.00142 -3.11980 D8 -0.90203 -0.00007 -0.00006 0.00169 0.00163 -0.90040 D9 1.11456 0.00012 0.00017 0.00201 0.00218 1.11674 D10 -3.02780 -0.00001 0.00032 0.00010 0.00042 -3.02738 D11 1.24677 -0.00001 0.00057 -0.00050 0.00008 1.24684 D12 -0.89432 -0.00006 0.00046 -0.00202 -0.00156 -0.89588 D13 1.02647 0.00009 0.00054 -0.00034 0.00019 1.02666 D14 -0.98214 0.00009 0.00079 -0.00094 -0.00015 -0.98230 D15 -3.12323 0.00004 0.00068 -0.00246 -0.00178 -3.12502 D16 -1.03779 -0.00003 0.00026 -0.00003 0.00022 -1.03757 D17 -3.04641 -0.00003 0.00051 -0.00063 -0.00012 -3.04653 D18 1.09569 -0.00008 0.00040 -0.00215 -0.00175 1.09393 D19 -1.11339 -0.00003 -0.00023 0.00053 0.00030 -1.11309 D20 3.07847 -0.00005 -0.00012 0.00007 -0.00005 3.07843 D21 0.97145 -0.00004 -0.00028 0.00050 0.00022 0.97167 D22 1.14169 0.00012 -0.00020 0.00156 0.00136 1.14305 D23 -0.94963 0.00010 -0.00009 0.00110 0.00101 -0.94862 D24 -3.05666 0.00011 -0.00025 0.00153 0.00128 -3.05538 D25 -3.07297 -0.00005 -0.00026 0.00055 0.00029 -3.07267 D26 1.11889 -0.00007 -0.00014 0.00009 -0.00005 1.11884 D27 -0.98813 -0.00006 -0.00030 0.00051 0.00021 -0.98792 D28 -3.12149 -0.00002 -0.00844 -0.00940 -0.01785 -3.13933 D29 1.03828 -0.00022 -0.00852 -0.01016 -0.01867 1.01961 D30 -1.05662 -0.00015 -0.00864 -0.00936 -0.01801 -1.07463 D31 -0.56792 0.00005 0.00133 0.00646 0.00779 -0.56014 D32 -2.71037 0.00006 0.00141 0.00671 0.00811 -2.70226 D33 1.46288 0.00014 0.00130 0.00771 0.00901 1.47190 D34 1.55485 -0.00004 0.00119 0.00466 0.00585 1.56070 D35 -0.58761 -0.00003 0.00127 0.00491 0.00618 -0.58143 D36 -2.69754 0.00005 0.00116 0.00592 0.00708 -2.69046 D37 -2.70964 -0.00004 0.00103 0.00500 0.00603 -2.70362 D38 1.43109 -0.00003 0.00111 0.00525 0.00635 1.43745 D39 -0.67884 0.00005 0.00100 0.00626 0.00725 -0.67158 D40 1.15540 -0.00003 -0.00052 0.00161 0.00109 1.15649 D41 -0.93702 -0.00005 -0.00031 0.00100 0.00069 -0.93633 D42 -3.03721 -0.00003 -0.00052 0.00153 0.00102 -3.03620 D43 -0.99231 0.00004 -0.00038 0.00197 0.00158 -0.99072 D44 -3.08473 0.00002 -0.00017 0.00135 0.00118 -3.08355 D45 1.09827 0.00004 -0.00038 0.00189 0.00151 1.09978 D46 -3.08420 0.00002 0.00004 0.00042 0.00046 -3.08374 D47 1.10656 0.00001 0.00026 -0.00020 0.00006 1.10662 D48 -0.99363 0.00002 0.00005 0.00034 0.00039 -0.99324 D49 -2.98730 -0.00006 0.00105 -0.00393 -0.00288 -2.99019 D50 -0.93196 -0.00002 0.00115 -0.00368 -0.00252 -0.93448 D51 1.17557 0.00001 0.00093 -0.00288 -0.00195 1.17361 D52 1.84681 0.00010 0.01389 -0.00782 0.00606 1.85287 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.044079 0.001800 NO RMS Displacement 0.007956 0.001200 NO Predicted change in Energy=-8.471746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.107462 1.756432 1.059883 2 6 0 0.893995 1.791130 0.308717 3 1 0 0.532628 2.382314 -0.530673 4 1 0 1.765705 2.282815 0.739365 5 6 0 1.259992 0.398179 -0.167505 6 6 0 0.115688 -0.374384 -0.818663 7 1 0 0.471633 -1.387104 -1.006228 8 1 0 -0.093337 0.072660 -1.793117 9 6 0 -1.190237 -0.456104 -0.037056 10 1 0 -0.989245 -0.465146 1.039031 11 6 0 -2.008980 -1.675175 -0.417121 12 1 0 -1.487255 -2.582594 -0.112448 13 1 0 -2.164646 -1.706247 -1.496436 14 1 0 -2.978545 -1.651458 0.075536 15 6 0 2.481553 0.412564 -1.070321 16 1 0 2.257018 0.975146 -1.976187 17 1 0 2.765851 -0.600350 -1.349526 18 1 0 3.322831 0.888528 -0.567588 19 8 0 1.629737 -0.291053 1.094189 20 8 0 1.988361 -1.525485 0.921752 21 8 0 -1.883158 0.753129 -0.355003 22 8 0 -3.024168 0.853665 0.489500 23 1 0 -2.746709 1.540401 1.104589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088159 0.000000 3 H 1.761353 1.088421 0.000000 4 H 1.769061 1.089536 1.772957 0.000000 5 C 2.163252 1.516923 2.144235 2.151747 0.000000 6 C 2.840665 2.562460 2.802885 3.494383 1.526529 7 H 3.779319 3.465348 3.799788 4.264976 2.124194 8 H 3.318888 2.888888 2.705569 3.841131 2.140111 9 C 2.789734 3.084420 3.356865 4.103913 2.598161 10 H 2.477622 3.028322 3.590000 3.902671 2.694462 11 C 4.293809 4.579233 4.789142 5.590294 3.879082 12 H 4.769133 4.997719 5.376351 5.914350 4.054060 13 H 4.866970 4.984527 4.992427 6.029849 4.233534 14 H 4.701712 5.186748 5.382113 6.198958 4.714369 15 C 3.461222 2.514464 2.823020 2.699118 1.519044 16 H 3.801147 2.782884 2.653894 3.053786 2.144360 17 H 4.292633 3.460172 3.814982 3.698162 2.159130 18 H 3.706820 2.735296 3.165121 2.465118 2.157733 19 O 2.551606 2.343879 3.315225 2.601765 1.484461 20 O 3.785213 3.545896 4.415834 3.819161 2.327549 21 O 2.640282 3.038183 2.919097 4.105092 3.168681 22 O 3.308690 4.032806 4.003538 5.004776 4.358113 23 H 2.862684 3.735105 3.759914 4.587640 4.356208 6 7 8 9 10 6 C 0.000000 7 H 1.089715 0.000000 8 H 1.092292 1.751941 0.000000 9 C 1.524148 2.137257 2.136944 0.000000 10 H 2.163363 2.677172 3.018766 1.094733 0.000000 11 C 2.523391 2.565827 2.935639 1.516879 2.150443 12 H 2.818573 2.462779 3.437735 2.148456 2.461199 13 H 2.726382 2.700393 2.746425 2.154558 3.057857 14 H 3.464792 3.625441 3.845630 2.153971 2.508579 15 C 2.505980 2.698646 2.695928 3.912066 4.155259 16 H 2.783234 3.115870 2.524315 4.206219 4.658777 17 H 2.712239 2.449545 2.970635 4.170614 4.452441 18 H 3.455974 3.674267 3.719915 4.738912 4.796630 19 O 2.440961 2.637098 3.381983 3.042896 2.625342 20 O 2.803744 2.456973 3.775983 3.488033 3.162943 21 O 2.341293 3.248035 2.394717 1.429501 2.055870 22 O 3.616364 4.413487 3.796060 2.314315 2.486394 23 H 3.944441 4.835655 4.194204 2.777047 2.667433 11 12 13 14 15 11 C 0.000000 12 H 1.090152 0.000000 13 H 1.090925 1.772643 0.000000 14 H 1.087810 1.768134 1.771025 0.000000 15 C 4.995018 5.063588 5.124266 5.948600 0.000000 16 H 5.258671 5.490957 5.193375 6.206427 1.089728 17 H 4.982332 4.852686 5.055135 6.011133 1.088474 18 H 5.918058 5.949182 6.140686 6.824403 1.089509 19 O 4.176136 4.052502 4.807438 4.911682 2.430179 20 O 4.218260 3.777162 4.809134 5.040050 2.822698 21 O 2.432354 3.367880 2.725919 2.677176 4.436031 22 O 2.871863 3.812127 3.351995 2.539505 5.739387 23 H 3.633149 4.479564 4.200578 3.361646 5.773818 16 17 18 19 20 16 H 0.000000 17 H 1.770255 0.000000 18 H 1.768506 1.771556 0.000000 19 O 3.379933 2.712593 2.649430 0.000000 20 O 3.837105 2.572755 3.134708 1.296984 0.000000 21 O 4.451807 4.943103 5.212087 3.940927 4.670208 22 O 5.829690 6.246638 6.434520 4.830617 5.565307 23 H 5.903217 6.402641 6.329331 4.744219 5.643933 21 22 23 21 O 0.000000 22 O 1.423093 0.000000 23 H 1.869740 0.962769 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 0.106623 -1.745839 -1.079519 2 6 0 0.888315 -1.789555 -0.323784 3 1 0 0.518321 -2.383430 0.509930 4 1 0 1.759730 -2.283909 -0.751963 5 6 0 1.259602 -0.401582 0.162765 6 6 0 0.115907 0.373984 0.811419 7 1 0 0.476669 1.383469 1.007046 8 1 0 -0.101727 -0.077442 1.781960 9 6 0 -1.184694 0.467982 0.022350 10 1 0 -0.977055 0.482057 -1.052419 11 6 0 -1.998539 1.689675 0.404507 12 1 0 -1.469607 2.595726 0.108311 13 1 0 -2.160637 1.715425 1.483015 14 1 0 -2.965188 1.674569 -0.094185 15 6 0 2.475496 -0.428448 1.072916 16 1 0 2.242091 -0.994919 1.974104 17 1 0 2.764052 0.581127 1.359744 18 1 0 3.317017 -0.906483 0.572560 19 8 0 1.641143 0.292731 -1.092615 20 8 0 2.005985 1.523992 -0.910808 21 8 0 -1.886680 -0.738933 0.329018 22 8 0 -3.023062 -0.827801 -0.523000 23 1 0 -2.745896 -1.512602 -1.140374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0042311 0.8278882 0.7194164 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 603.2419534766 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 = 603.2262892828 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001925 -0.000689 -0.000730 Ang= -0.25 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) = -537.186198158 A.U. after 14 cycles NFock= 14 Conv=0.64D-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 -0.000022623 -0.000019292 -0.000039962 2 6 -0.000017775 -0.000000318 -0.000114296 3 1 0.000013124 -0.000014082 0.000041554 4 1 -0.000074404 -0.000039978 -0.000029359 5 6 -0.000048207 -0.000042831 0.000017075 6 6 0.000054863 -0.000011105 -0.000121170 7 1 0.000019767 0.000127726 0.000003146 8 1 -0.000001868 -0.000010462 0.000118692 9 6 0.000027522 -0.000181969 -0.000115850 10 1 -0.000046661 0.000050392 -0.000094633 11 6 -0.000043206 -0.000003884 0.000037566 12 1 -0.000016055 0.000088581 -0.000012209 13 1 0.000033953 0.000022742 0.000085239 14 1 0.000053333 -0.000004086 -0.000037929 15 6 0.000015945 0.000018635 0.000007159 16 1 0.000000876 -0.000031137 0.000070154 17 1 -0.000043342 0.000069642 0.000033384 18 1 -0.000043417 -0.000017832 -0.000026052 19 8 -0.000039732 0.000152455 -0.000097853 20 8 0.000162968 -0.000261189 0.000121056 21 8 0.000104851 0.000030482 0.000106274 22 8 0.000019368 0.000218018 0.000185664 23 1 -0.000109280 -0.000140510 -0.000137649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261189 RMS 0.000083597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409218 RMS 0.000085342 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= -5.09D-06 DEPred=-8.47D-06 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 8.7663D-01 1.1931D-01 Trust test= 6.00D-01 RLast= 3.98D-02 DXMaxT set to 5.21D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00278 0.00381 0.00384 0.00412 0.00445 Eigenvalues --- 0.00492 0.00724 0.01100 0.03322 0.03853 Eigenvalues --- 0.04261 0.04713 0.05187 0.05597 0.05608 Eigenvalues --- 0.05649 0.05719 0.05735 0.05750 0.06365 Eigenvalues --- 0.07450 0.08255 0.09064 0.12680 0.14706 Eigenvalues --- 0.15953 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16096 0.16147 0.16662 Eigenvalues --- 0.17291 0.18218 0.19737 0.22411 0.25085 Eigenvalues --- 0.27453 0.29049 0.29604 0.29745 0.30320 Eigenvalues --- 0.31262 0.33104 0.33825 0.33997 0.34073 Eigenvalues --- 0.34127 0.34182 0.34225 0.34256 0.34326 Eigenvalues --- 0.34396 0.34452 0.34903 0.35654 0.37416 Eigenvalues --- 0.39414 0.48911 0.56807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.61374047D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63894 0.27047 0.07171 0.01888 Iteration 1 RMS(Cart)= 0.00364576 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05632 -0.00001 -0.00014 0.00010 -0.00004 2.05628 R2 2.05682 -0.00004 -0.00012 0.00005 -0.00007 2.05675 R3 2.05892 -0.00009 -0.00020 0.00007 -0.00013 2.05880 R4 2.86657 -0.00009 0.00001 -0.00031 -0.00030 2.86627 R5 2.88472 -0.00018 -0.00020 -0.00015 -0.00035 2.88437 R6 2.87058 -0.00010 -0.00009 -0.00023 -0.00033 2.87025 R7 2.80522 0.00010 0.00011 0.00013 0.00025 2.80547 R8 2.05926 -0.00011 -0.00021 0.00006 -0.00015 2.05911 R9 2.06413 -0.00011 -0.00018 0.00000 -0.00018 2.06396 R10 2.88022 -0.00001 0.00008 -0.00015 -0.00007 2.88015 R11 2.06875 -0.00010 -0.00024 0.00007 -0.00017 2.06857 R12 2.86649 -0.00012 -0.00007 -0.00028 -0.00035 2.86614 R13 2.70137 0.00005 -0.00039 0.00066 0.00027 2.70163 R14 2.06009 -0.00009 -0.00017 0.00003 -0.00014 2.05995 R15 2.06155 -0.00009 -0.00018 0.00003 -0.00015 2.06140 R16 2.05566 -0.00006 -0.00015 0.00004 -0.00011 2.05556 R17 2.05929 -0.00007 -0.00018 0.00007 -0.00010 2.05918 R18 2.05692 -0.00008 -0.00015 -0.00001 -0.00016 2.05675 R19 2.05887 -0.00005 -0.00017 0.00009 -0.00008 2.05880 R20 2.45095 0.00028 -0.00075 0.00136 0.00061 2.45156 R21 2.68926 0.00011 -0.00013 0.00063 0.00050 2.68976 R22 1.81937 -0.00022 -0.00054 0.00040 -0.00014 1.81923 A1 1.88568 -0.00001 0.00003 -0.00015 -0.00012 1.88556 A2 1.89636 0.00002 -0.00002 0.00022 0.00019 1.89655 A3 1.94103 -0.00004 0.00005 -0.00027 -0.00021 1.94081 A4 1.90217 -0.00001 -0.00015 0.00023 0.00008 1.90225 A5 1.91427 0.00002 0.00005 0.00003 0.00007 1.91434 A6 1.92351 0.00001 0.00004 -0.00005 -0.00001 1.92350 A7 2.00180 -0.00022 -0.00042 -0.00040 -0.00082 2.00098 A8 1.95187 0.00006 0.00003 -0.00025 -0.00021 1.95165 A9 1.79222 0.00005 0.00007 0.00009 0.00016 1.79238 A10 1.93273 0.00010 0.00017 0.00004 0.00021 1.93294 A11 1.89050 0.00010 0.00028 0.00028 0.00056 1.89106 A12 1.88519 -0.00009 -0.00012 0.00031 0.00019 1.88538 A13 1.87434 0.00007 0.00027 -0.00004 0.00022 1.87456 A14 1.89322 0.00004 -0.00024 0.00001 -0.00023 1.89298 A15 2.03831 -0.00024 -0.00006 -0.00049 -0.00056 2.03776 A16 1.86430 -0.00003 -0.00019 0.00049 0.00031 1.86461 A17 1.89474 0.00013 0.00047 0.00012 0.00059 1.89534 A18 1.89175 0.00005 -0.00026 0.00000 -0.00026 1.89149 A19 1.92539 -0.00001 0.00004 -0.00014 -0.00010 1.92529 A20 1.95743 0.00006 0.00018 0.00009 0.00026 1.95770 A21 1.82959 -0.00006 0.00015 -0.00017 -0.00002 1.82957 A22 1.91638 -0.00001 -0.00004 0.00015 0.00011 1.91649 A23 1.89084 -0.00005 -0.00049 -0.00003 -0.00052 1.89032 A24 1.94171 0.00007 0.00015 0.00008 0.00023 1.94195 A25 1.91837 -0.00004 -0.00010 -0.00009 -0.00018 1.91819 A26 1.92602 -0.00004 -0.00015 0.00002 -0.00013 1.92589 A27 1.92846 0.00003 0.00039 -0.00041 -0.00002 1.92844 A28 1.89767 0.00003 -0.00004 0.00014 0.00010 1.89777 A29 1.89456 0.00002 -0.00012 0.00028 0.00015 1.89471 A30 1.89812 0.00001 0.00002 0.00007 0.00009 1.89821 A31 1.91054 -0.00002 -0.00005 -0.00006 -0.00011 1.91043 A32 1.93230 -0.00003 0.00000 -0.00017 -0.00017 1.93213 A33 1.92926 0.00001 0.00021 -0.00025 -0.00004 1.92923 A34 1.89759 0.00002 -0.00010 0.00024 0.00014 1.89772 A35 1.89351 0.00001 -0.00007 0.00013 0.00007 1.89358 A36 1.89992 0.00002 0.00001 0.00012 0.00013 1.90005 A37 1.97989 0.00041 0.00100 -0.00037 0.00064 1.98053 A38 1.89275 0.00017 -0.00009 0.00062 0.00053 1.89328 A39 1.77058 0.00007 -0.00006 0.00038 0.00033 1.77090 D1 1.05918 -0.00001 -0.00057 -0.00030 -0.00087 1.05831 D2 -3.00460 0.00000 -0.00066 -0.00080 -0.00146 -3.00606 D3 -0.98746 -0.00005 -0.00075 -0.00050 -0.00125 -0.98871 D4 -1.02559 0.00001 -0.00067 0.00003 -0.00064 -1.02622 D5 1.19382 0.00002 -0.00076 -0.00047 -0.00123 1.19259 D6 -3.07223 -0.00003 -0.00085 -0.00016 -0.00102 -3.07325 D7 -3.11980 0.00000 -0.00054 -0.00024 -0.00078 -3.12058 D8 -0.90040 0.00001 -0.00063 -0.00073 -0.00137 -0.90177 D9 1.11674 -0.00004 -0.00072 -0.00043 -0.00116 1.11558 D10 -3.02738 -0.00002 -0.00007 -0.00108 -0.00115 -3.02853 D11 1.24684 -0.00004 0.00013 -0.00164 -0.00151 1.24534 D12 -0.89588 0.00004 0.00072 -0.00129 -0.00058 -0.89645 D13 1.02666 0.00000 0.00009 -0.00044 -0.00036 1.02631 D14 -0.98230 -0.00003 0.00029 -0.00100 -0.00071 -0.98301 D15 -3.12502 0.00005 0.00087 -0.00065 0.00022 -3.12480 D16 -1.03757 -0.00002 -0.00004 -0.00101 -0.00105 -1.03862 D17 -3.04653 -0.00004 0.00017 -0.00157 -0.00140 -3.04793 D18 1.09393 0.00004 0.00075 -0.00123 -0.00047 1.09346 D19 -1.11309 0.00007 -0.00015 0.00077 0.00062 -1.11247 D20 3.07843 0.00007 0.00001 0.00061 0.00063 3.07905 D21 0.97167 0.00007 -0.00013 0.00074 0.00060 0.97227 D22 1.14305 -0.00010 -0.00055 0.00006 -0.00049 1.14256 D23 -0.94862 -0.00010 -0.00039 -0.00009 -0.00048 -0.94910 D24 -3.05538 -0.00010 -0.00053 0.00003 -0.00050 -3.05588 D25 -3.07267 0.00003 -0.00018 0.00061 0.00043 -3.07225 D26 1.11884 0.00004 -0.00002 0.00046 0.00044 1.11928 D27 -0.98792 0.00003 -0.00016 0.00058 0.00042 -0.98750 D28 -3.13933 -0.00003 0.00342 0.00189 0.00531 -3.13402 D29 1.01961 0.00015 0.00373 0.00218 0.00591 1.02552 D30 -1.07463 0.00002 0.00344 0.00179 0.00523 -1.06940 D31 -0.56014 -0.00002 -0.00263 -0.00181 -0.00444 -0.56457 D32 -2.70226 -0.00005 -0.00273 -0.00197 -0.00469 -2.70695 D33 1.47190 -0.00012 -0.00311 -0.00200 -0.00511 1.46679 D34 1.56070 0.00000 -0.00194 -0.00212 -0.00406 1.55664 D35 -0.58143 -0.00002 -0.00204 -0.00227 -0.00432 -0.58574 D36 -2.69046 -0.00010 -0.00242 -0.00231 -0.00473 -2.69519 D37 -2.70362 0.00006 -0.00205 -0.00147 -0.00352 -2.70714 D38 1.43745 0.00004 -0.00215 -0.00162 -0.00377 1.43367 D39 -0.67158 -0.00004 -0.00253 -0.00166 -0.00419 -0.67577 D40 1.15649 0.00000 -0.00055 0.00100 0.00045 1.15694 D41 -0.93633 0.00002 -0.00034 0.00087 0.00053 -0.93581 D42 -3.03620 0.00001 -0.00052 0.00104 0.00052 -3.03568 D43 -0.99072 -0.00002 -0.00069 0.00101 0.00032 -0.99041 D44 -3.08355 -0.00001 -0.00048 0.00088 0.00039 -3.08315 D45 1.09978 -0.00002 -0.00066 0.00105 0.00038 1.10016 D46 -3.08374 0.00001 -0.00014 0.00090 0.00075 -3.08299 D47 1.10662 0.00002 0.00007 0.00076 0.00083 1.10745 D48 -0.99324 0.00002 -0.00011 0.00093 0.00082 -0.99242 D49 -2.99019 0.00005 0.00138 -0.00132 0.00006 -2.99013 D50 -0.93448 -0.00001 0.00127 -0.00158 -0.00031 -0.93479 D51 1.17361 -0.00002 0.00099 -0.00136 -0.00037 1.17324 D52 1.85287 0.00005 0.00189 0.00689 0.00879 1.86166 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.014963 0.001800 NO RMS Displacement 0.003646 0.001200 NO Predicted change in Energy=-2.366556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.103705 1.755736 1.056130 2 6 0 0.891541 1.790491 0.306364 3 1 0 0.530878 2.380227 -0.534299 4 1 0 1.761969 2.283571 0.737837 5 6 0 1.259718 0.397445 -0.167393 6 6 0 0.116406 -0.376446 -0.818284 7 1 0 0.473158 -1.388863 -1.005486 8 1 0 -0.093010 0.070356 -1.792661 9 6 0 -1.189390 -0.458061 -0.036524 10 1 0 -0.987997 -0.470456 1.039361 11 6 0 -2.010729 -1.674182 -0.419686 12 1 0 -1.490844 -2.583370 -0.117416 13 1 0 -2.166411 -1.701975 -1.499008 14 1 0 -2.980163 -1.649605 0.073062 15 6 0 2.481545 0.412453 -1.069546 16 1 0 2.256636 0.973849 -1.975989 17 1 0 2.767066 -0.600369 -1.347499 18 1 0 3.321936 0.889960 -0.566880 19 8 0 1.629672 -0.289566 1.095603 20 8 0 1.996279 -1.522268 0.925155 21 8 0 -1.879933 0.753810 -0.350202 22 8 0 -3.020797 0.854627 0.494909 23 1 0 -2.745058 1.544501 1.107140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088138 0.000000 3 H 1.761230 1.088384 0.000000 4 H 1.769113 1.089468 1.772923 0.000000 5 C 2.162945 1.516765 2.144121 2.151550 0.000000 6 C 2.838977 2.561500 2.802086 3.493577 1.526345 7 H 3.778262 3.464720 3.798867 4.264619 2.124140 8 H 3.315843 2.886886 2.703372 3.839621 2.139709 9 C 2.786914 3.082829 3.356037 4.102037 2.597527 10 H 2.479521 3.030154 3.593019 3.903574 2.694759 11 C 4.291061 4.577585 4.786558 5.589000 3.879576 12 H 4.769448 4.998601 5.375728 5.916026 4.056272 13 H 4.861885 4.980739 4.987024 6.026626 4.233098 14 H 4.698193 5.184476 5.379205 6.196742 4.714321 15 C 3.460786 2.514007 2.822008 2.699168 1.518871 16 H 3.800027 2.781999 2.652284 3.053673 2.144086 17 H 4.292104 3.459634 3.813893 3.698101 2.158791 18 H 3.706851 2.735019 3.164168 2.465346 2.157523 19 O 2.552135 2.344008 3.315377 2.601255 1.484591 20 O 3.787387 3.546508 4.416659 3.817643 2.328407 21 O 2.629914 3.030983 2.913956 4.097249 3.165095 22 O 3.299921 4.027131 4.000141 4.997574 4.355510 23 H 2.857039 3.731837 3.758261 4.582129 4.356421 6 7 8 9 10 6 C 0.000000 7 H 1.089635 0.000000 8 H 1.092198 1.752001 0.000000 9 C 1.524111 2.137603 2.136654 0.000000 10 H 2.163190 2.675789 3.018911 1.094643 0.000000 11 C 2.523431 2.567929 2.933619 1.516694 2.150292 12 H 2.818684 2.464309 3.435498 2.148105 2.460771 13 H 2.726108 2.703503 2.743425 2.154240 3.057551 14 H 3.464704 3.627214 3.843805 2.153753 2.508556 15 C 2.505868 2.698604 2.695971 3.911610 4.155086 16 H 2.782833 3.115297 2.524033 4.205589 4.658969 17 H 2.712233 2.449635 2.971207 4.170426 4.451345 18 H 3.455779 3.674363 3.719697 4.738196 4.796484 19 O 2.441411 2.638287 3.382195 3.042568 2.624514 20 O 2.808275 2.462736 3.779960 3.493687 3.166268 21 O 2.341357 3.249228 2.396016 1.429642 2.055545 22 O 3.616913 4.414992 3.797367 2.315086 2.486876 23 H 3.947819 4.839910 4.197060 2.781785 2.674306 11 12 13 14 15 11 C 0.000000 12 H 1.090078 0.000000 13 H 1.090846 1.772582 0.000000 14 H 1.087753 1.768127 1.770971 0.000000 15 C 4.995687 5.065706 5.124328 5.948772 0.000000 16 H 5.257808 5.491056 5.191424 6.205254 1.089673 17 H 4.984098 4.855429 5.057241 6.012448 1.088387 18 H 5.918936 5.952217 6.140761 6.824615 1.089469 19 O 4.179209 4.058395 4.810110 4.913846 2.430306 20 O 4.229396 3.791163 4.820462 5.050471 2.820897 21 O 2.432506 3.367841 2.726299 2.676951 4.433562 22 O 2.872560 3.812548 3.352893 2.539840 5.737492 23 H 3.637356 4.484631 4.203147 3.365547 5.773810 16 17 18 19 20 16 H 0.000000 17 H 1.770226 0.000000 18 H 1.768471 1.771532 0.000000 19 O 3.379937 2.712749 2.649318 0.000000 20 O 3.836016 2.570791 3.130875 1.297308 0.000000 21 O 4.450034 4.941963 5.208160 3.936536 4.672482 22 O 5.828451 6.245866 6.431089 4.826684 5.568285 23 H 5.903243 6.403845 6.327652 4.743649 5.649643 21 22 23 21 O 0.000000 22 O 1.423358 0.000000 23 H 1.870155 0.962697 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 0.101044 -1.746382 -1.072297 2 6 0 0.884124 -1.789387 -0.317990 3 1 0 0.514735 -2.380551 0.517867 4 1 0 1.754034 -2.286010 -0.746434 5 6 0 1.258142 -0.400781 0.164154 6 6 0 0.115794 0.377390 0.811625 7 1 0 0.477732 1.386713 1.005462 8 1 0 -0.102266 -0.072382 1.782734 9 6 0 -1.184742 0.470644 0.022434 10 1 0 -0.976808 0.486520 -1.052161 11 6 0 -2.000755 1.690193 0.406077 12 1 0 -1.473391 2.597425 0.110972 13 1 0 -2.162749 1.714201 1.484561 14 1 0 -2.967343 1.673873 -0.092569 15 6 0 2.474404 -0.427434 1.073530 16 1 0 2.240544 -0.991401 1.976103 17 1 0 2.764571 0.582340 1.357689 18 1 0 3.314803 -0.907984 0.573784 19 8 0 1.639971 0.289458 -1.093536 20 8 0 2.013241 1.519072 -0.915414 21 8 0 -1.884717 -0.738242 0.326579 22 8 0 -3.021085 -0.828170 -0.525787 23 1 0 -2.745985 -1.517054 -1.139420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043977 0.8276656 0.7196228 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 603.2492243006 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 = 603.2335603057 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000763 0.000150 0.000278 Ang= 0.09 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) = -537.186200114 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.000028465 0.000016878 -0.000028928 2 6 -0.000002027 0.000040673 0.000044827 3 1 0.000004994 -0.000012074 0.000026860 4 1 -0.000029753 -0.000012750 -0.000021737 5 6 0.000056713 -0.000023584 0.000047981 6 6 -0.000006427 0.000007022 -0.000005104 7 1 -0.000014258 0.000024824 0.000009332 8 1 0.000008479 -0.000016828 0.000034734 9 6 -0.000041995 -0.000042188 0.000052131 10 1 -0.000021761 0.000019478 -0.000048242 11 6 -0.000032294 0.000019101 -0.000000590 12 1 -0.000015210 0.000036239 -0.000005760 13 1 0.000006946 -0.000001874 0.000034564 14 1 0.000022548 -0.000015904 -0.000017482 15 6 0.000030552 -0.000010820 -0.000007652 16 1 0.000001817 -0.000016834 0.000038487 17 1 -0.000000120 0.000037434 0.000003957 18 1 -0.000019503 -0.000012148 -0.000021403 19 8 -0.000000113 -0.000029890 -0.000114870 20 8 -0.000025968 0.000056751 0.000022651 21 8 -0.000030470 0.000027245 0.000012653 22 8 0.000070729 0.000037561 0.000074260 23 1 0.000008655 -0.000128311 -0.000130668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130668 RMS 0.000038554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172777 RMS 0.000035682 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= -1.96D-06 DEPred=-2.37D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.7663D-01 5.7471D-02 Trust test= 8.27D-01 RLast= 1.92D-02 DXMaxT set to 5.21D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00279 0.00383 0.00385 0.00410 0.00450 Eigenvalues --- 0.00525 0.00738 0.01102 0.03324 0.03870 Eigenvalues --- 0.04242 0.04745 0.05152 0.05603 0.05607 Eigenvalues --- 0.05658 0.05722 0.05731 0.05752 0.06347 Eigenvalues --- 0.07467 0.08241 0.09051 0.12672 0.15049 Eigenvalues --- 0.15898 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16010 0.16139 0.16191 0.16632 Eigenvalues --- 0.17255 0.18281 0.19668 0.22621 0.25919 Eigenvalues --- 0.27432 0.29208 0.29611 0.29724 0.31176 Eigenvalues --- 0.33057 0.33384 0.33888 0.33998 0.34074 Eigenvalues --- 0.34119 0.34182 0.34229 0.34255 0.34343 Eigenvalues --- 0.34408 0.34453 0.34968 0.35238 0.37015 Eigenvalues --- 0.41424 0.51750 0.53600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.45043448D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.70105 0.18207 0.07676 0.02895 0.01117 Iteration 1 RMS(Cart)= 0.00064257 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05628 -0.00004 -0.00005 -0.00005 -0.00010 2.05619 R2 2.05675 -0.00003 -0.00003 -0.00005 -0.00008 2.05667 R3 2.05880 -0.00004 -0.00004 -0.00006 -0.00010 2.05869 R4 2.86627 0.00003 0.00007 0.00000 0.00007 2.86634 R5 2.88437 0.00004 0.00002 0.00005 0.00007 2.88444 R6 2.87025 0.00000 0.00004 -0.00005 -0.00001 2.87024 R7 2.80547 -0.00010 -0.00002 -0.00017 -0.00018 2.80528 R8 2.05911 -0.00003 -0.00003 -0.00006 -0.00009 2.05902 R9 2.06396 -0.00004 -0.00002 -0.00009 -0.00011 2.06384 R10 2.88015 0.00002 0.00004 0.00002 0.00006 2.88021 R11 2.06857 -0.00005 -0.00005 -0.00009 -0.00014 2.06844 R12 2.86614 -0.00002 0.00005 -0.00014 -0.00008 2.86605 R13 2.70163 -0.00007 -0.00021 0.00008 -0.00014 2.70150 R14 2.05995 -0.00004 -0.00003 -0.00008 -0.00011 2.05984 R15 2.06140 -0.00004 -0.00003 -0.00007 -0.00010 2.06130 R16 2.05556 -0.00003 -0.00003 -0.00005 -0.00008 2.05548 R17 2.05918 -0.00004 -0.00004 -0.00007 -0.00011 2.05908 R18 2.05675 -0.00004 -0.00002 -0.00008 -0.00010 2.05666 R19 2.05880 -0.00003 -0.00004 -0.00004 -0.00008 2.05872 R20 2.45156 -0.00006 -0.00044 0.00034 -0.00010 2.45146 R21 2.68976 -0.00010 -0.00015 -0.00002 -0.00018 2.68958 R22 1.81923 -0.00017 -0.00017 -0.00012 -0.00029 1.81895 A1 1.88556 -0.00001 0.00005 -0.00011 -0.00006 1.88550 A2 1.89655 -0.00001 -0.00005 0.00006 0.00000 1.89656 A3 1.94081 0.00002 0.00008 0.00002 0.00010 1.94091 A4 1.90225 0.00000 -0.00007 0.00002 -0.00006 1.90219 A5 1.91434 0.00000 0.00000 0.00002 0.00002 1.91437 A6 1.92350 0.00000 0.00000 -0.00001 -0.00001 1.92349 A7 2.00098 0.00003 0.00013 -0.00007 0.00005 2.00103 A8 1.95165 -0.00002 0.00006 -0.00011 -0.00005 1.95160 A9 1.79238 0.00000 -0.00003 0.00006 0.00003 1.79241 A10 1.93294 0.00000 -0.00001 0.00003 0.00002 1.93296 A11 1.89106 -0.00002 -0.00008 0.00005 -0.00003 1.89103 A12 1.88538 0.00001 -0.00009 0.00007 -0.00002 1.88535 A13 1.87456 -0.00003 0.00000 -0.00008 -0.00008 1.87448 A14 1.89298 -0.00002 0.00000 -0.00005 -0.00005 1.89294 A15 2.03776 0.00010 0.00017 0.00011 0.00028 2.03804 A16 1.86461 0.00001 -0.00016 0.00011 -0.00005 1.86456 A17 1.89534 -0.00003 -0.00003 -0.00002 -0.00004 1.89530 A18 1.89149 -0.00003 -0.00002 -0.00007 -0.00009 1.89141 A19 1.92529 0.00000 0.00004 0.00004 0.00008 1.92537 A20 1.95770 0.00002 -0.00003 0.00019 0.00016 1.95785 A21 1.82957 0.00001 0.00008 -0.00006 0.00003 1.82960 A22 1.91649 0.00000 -0.00004 0.00008 0.00004 1.91653 A23 1.89032 0.00000 -0.00001 -0.00017 -0.00018 1.89014 A24 1.94195 -0.00003 -0.00003 -0.00009 -0.00013 1.94182 A25 1.91819 -0.00001 0.00001 -0.00011 -0.00010 1.91809 A26 1.92589 0.00000 -0.00002 0.00000 -0.00002 1.92587 A27 1.92844 0.00002 0.00014 0.00002 0.00016 1.92860 A28 1.89777 0.00000 -0.00004 0.00003 -0.00001 1.89776 A29 1.89471 -0.00001 -0.00009 0.00005 -0.00004 1.89467 A30 1.89821 -0.00001 -0.00001 0.00002 0.00001 1.89821 A31 1.91043 -0.00002 0.00001 -0.00012 -0.00011 1.91032 A32 1.93213 0.00002 0.00004 0.00004 0.00008 1.93221 A33 1.92923 0.00001 0.00008 0.00000 0.00008 1.92930 A34 1.89772 0.00000 -0.00007 0.00006 -0.00001 1.89772 A35 1.89358 0.00000 -0.00004 0.00000 -0.00004 1.89354 A36 1.90005 -0.00001 -0.00003 0.00002 -0.00001 1.90004 A37 1.98053 0.00003 0.00016 0.00010 0.00026 1.98079 A38 1.89328 -0.00017 -0.00019 -0.00024 -0.00043 1.89284 A39 1.77090 -0.00011 -0.00013 -0.00032 -0.00044 1.77046 D1 1.05831 0.00000 0.00007 0.00010 0.00018 1.05849 D2 -3.00606 0.00000 0.00022 -0.00002 0.00020 -3.00586 D3 -0.98871 0.00000 0.00013 0.00004 0.00017 -0.98855 D4 -1.02622 0.00000 -0.00003 0.00021 0.00018 -1.02604 D5 1.19259 0.00000 0.00012 0.00008 0.00020 1.19279 D6 -3.07325 0.00000 0.00002 0.00014 0.00017 -3.07308 D7 -3.12058 0.00000 0.00006 0.00018 0.00024 -3.12034 D8 -0.90177 0.00001 0.00021 0.00006 0.00027 -0.90150 D9 1.11558 0.00001 0.00011 0.00012 0.00023 1.11581 D10 -3.02853 -0.00001 0.00034 -0.00006 0.00028 -3.02825 D11 1.24534 0.00001 0.00052 -0.00012 0.00040 1.24574 D12 -0.89645 0.00000 0.00042 -0.00006 0.00035 -0.89610 D13 1.02631 0.00000 0.00016 0.00013 0.00029 1.02660 D14 -0.98301 0.00001 0.00034 0.00007 0.00041 -0.98260 D15 -3.12480 0.00000 0.00024 0.00013 0.00037 -3.12443 D16 -1.03862 0.00000 0.00032 0.00000 0.00033 -1.03829 D17 -3.04793 0.00001 0.00051 -0.00006 0.00045 -3.04749 D18 1.09346 0.00000 0.00040 0.00000 0.00040 1.09386 D19 -1.11247 -0.00001 -0.00025 0.00028 0.00003 -1.11244 D20 3.07905 -0.00001 -0.00020 0.00026 0.00006 3.07911 D21 0.97227 -0.00001 -0.00025 0.00021 -0.00004 0.97223 D22 1.14256 0.00001 -0.00004 0.00011 0.00007 1.14263 D23 -0.94910 0.00002 0.00001 0.00009 0.00010 -0.94900 D24 -3.05588 0.00001 -0.00003 0.00004 0.00000 -3.05588 D25 -3.07225 0.00000 -0.00020 0.00023 0.00003 -3.07221 D26 1.11928 0.00000 -0.00014 0.00021 0.00007 1.11934 D27 -0.98750 -0.00001 -0.00019 0.00016 -0.00003 -0.98754 D28 -3.13402 0.00001 -0.00068 -0.00022 -0.00090 -3.13492 D29 1.02552 -0.00002 -0.00077 -0.00019 -0.00096 1.02455 D30 -1.06940 -0.00001 -0.00066 -0.00029 -0.00096 -1.07035 D31 -0.56457 0.00001 0.00061 0.00012 0.00073 -0.56384 D32 -2.70695 0.00000 0.00066 -0.00014 0.00052 -2.70643 D33 1.46679 0.00002 0.00066 -0.00009 0.00057 1.46736 D34 1.55664 0.00001 0.00070 0.00009 0.00079 1.55743 D35 -0.58574 0.00000 0.00075 -0.00017 0.00058 -0.58516 D36 -2.69519 0.00002 0.00076 -0.00013 0.00063 -2.69456 D37 -2.70714 0.00000 0.00050 0.00017 0.00066 -2.70647 D38 1.43367 -0.00002 0.00055 -0.00009 0.00045 1.43413 D39 -0.67577 0.00000 0.00055 -0.00005 0.00050 -0.67527 D40 1.15694 0.00000 -0.00034 0.00047 0.00013 1.15707 D41 -0.93581 0.00001 -0.00028 0.00050 0.00022 -0.93559 D42 -3.03568 0.00000 -0.00035 0.00047 0.00012 -3.03556 D43 -0.99041 -0.00001 -0.00033 0.00023 -0.00010 -0.99051 D44 -3.08315 -0.00001 -0.00028 0.00026 -0.00002 -3.08317 D45 1.10016 -0.00001 -0.00034 0.00023 -0.00011 1.10005 D46 -3.08299 0.00001 -0.00027 0.00045 0.00018 -3.08281 D47 1.10745 0.00001 -0.00022 0.00049 0.00027 1.10772 D48 -0.99242 0.00000 -0.00028 0.00045 0.00017 -0.99225 D49 -2.99013 0.00001 0.00047 -0.00031 0.00016 -2.98997 D50 -0.93479 0.00001 0.00055 -0.00037 0.00018 -0.93462 D51 1.17324 -0.00001 0.00047 -0.00045 0.00002 1.17326 D52 1.86166 -0.00002 -0.00138 -0.00105 -0.00243 1.85923 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003172 0.001800 NO RMS Displacement 0.000643 0.001200 YES Predicted change in Energy=-2.474718D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.104373 1.755829 1.056723 2 6 0 0.891905 1.790529 0.306709 3 1 0 0.530979 2.380375 -0.533713 4 1 0 1.762484 2.283510 0.737849 5 6 0 1.259864 0.397488 -0.167354 6 6 0 0.116373 -0.376268 -0.818180 7 1 0 0.473008 -1.388691 -1.005285 8 1 0 -0.092865 0.070440 -1.792572 9 6 0 -1.189648 -0.457759 -0.036720 10 1 0 -0.988650 -0.469391 1.039173 11 6 0 -2.010794 -1.674121 -0.419358 12 1 0 -1.490901 -2.582990 -0.116349 13 1 0 -2.166066 -1.702613 -1.498668 14 1 0 -2.980376 -1.649439 0.073004 15 6 0 2.481540 0.412596 -1.069697 16 1 0 2.256430 0.974200 -1.975892 17 1 0 2.766970 -0.600105 -1.347977 18 1 0 3.322046 0.889955 -0.567176 19 8 0 1.629991 -0.289746 1.095355 20 8 0 1.995462 -1.522754 0.925066 21 8 0 -1.880360 0.753728 -0.351180 22 8 0 -3.021127 0.854267 0.493937 23 1 0 -2.744462 1.542823 1.106994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088086 0.000000 3 H 1.761118 1.088345 0.000000 4 H 1.769028 1.089413 1.772810 0.000000 5 C 2.163010 1.516803 2.144138 2.151534 0.000000 6 C 2.839232 2.561607 2.802124 3.493612 1.526382 7 H 3.778330 3.464714 3.798894 4.264543 2.124078 8 H 3.316311 2.887119 2.703646 3.839665 2.139665 9 C 2.787486 3.083116 3.355974 4.102389 2.597810 10 H 2.479235 3.029889 3.592270 3.903588 2.694996 11 C 4.291538 4.577841 4.786713 5.589239 3.879726 12 H 4.769312 4.998440 5.375610 5.915825 4.056175 13 H 4.862688 4.981226 4.987583 6.026997 4.233180 14 H 4.698853 5.184838 5.379323 6.197162 4.714585 15 C 3.460760 2.513987 2.822077 2.698997 1.518863 16 H 3.799875 2.781832 2.652243 3.053305 2.143957 17 H 4.292136 3.459622 3.813915 3.697959 2.158804 18 H 3.706778 2.735012 3.164257 2.465222 2.157539 19 O 2.552132 2.343987 3.315302 2.601348 1.484493 20 O 3.787170 3.546554 4.416690 3.817980 2.328479 21 O 2.631646 3.032033 2.914422 4.098357 3.165707 22 O 3.301256 4.027836 4.000316 4.998516 4.355782 23 H 2.857229 3.731619 3.757916 4.582297 4.355500 6 7 8 9 10 6 C 0.000000 7 H 1.089586 0.000000 8 H 1.092139 1.751884 0.000000 9 C 1.524142 2.137563 2.136573 0.000000 10 H 2.163217 2.676073 3.018713 1.094569 0.000000 11 C 2.523553 2.567889 2.933882 1.516651 2.150224 12 H 2.818780 2.464446 3.435829 2.147952 2.460648 13 H 2.726130 2.703088 2.743768 2.154146 3.057414 14 H 3.464827 3.627197 3.843966 2.153798 2.508578 15 C 2.505910 2.698701 2.695771 3.911800 4.155413 16 H 2.782788 3.115434 2.523802 4.205514 4.658876 17 H 2.712278 2.449810 2.970850 4.170669 4.451995 18 H 3.455816 3.674396 3.719518 4.738469 4.796903 19 O 2.441340 2.637988 3.382024 3.043055 2.625397 20 O 2.807901 2.462132 3.779541 3.493446 3.166626 21 O 2.341351 3.249024 2.395753 1.429570 2.055297 22 O 3.616597 4.414466 3.797003 2.314590 2.486024 23 H 3.946338 4.838141 4.195994 2.779903 2.671419 11 12 13 14 15 11 C 0.000000 12 H 1.090021 0.000000 13 H 1.090794 1.772489 0.000000 14 H 1.087713 1.768024 1.770899 0.000000 15 C 4.995838 5.065837 5.124293 5.948973 0.000000 16 H 5.257909 5.491266 5.191488 6.205288 1.089616 17 H 4.984263 4.855740 5.056983 6.012676 1.088336 18 H 5.919080 5.952230 6.140721 6.824871 1.089426 19 O 4.179254 4.057975 4.809906 4.914209 2.430199 20 O 4.228531 3.789904 4.819248 5.049853 2.821512 21 O 2.432306 3.367567 2.726164 2.676785 4.433826 22 O 2.871868 3.811663 3.352498 2.539171 5.737541 23 H 3.635484 4.482222 4.202008 3.363826 5.772911 16 17 18 19 20 16 H 0.000000 17 H 1.770132 0.000000 18 H 1.768365 1.771451 0.000000 19 O 3.379726 2.712732 2.649293 0.000000 20 O 3.836462 2.571620 3.131736 1.297257 0.000000 21 O 4.449869 4.942079 5.208669 3.937494 4.672597 22 O 5.828126 6.245792 6.431413 4.827356 5.567968 23 H 5.902241 6.402727 6.327053 4.742814 5.647808 21 22 23 21 O 0.000000 22 O 1.423264 0.000000 23 H 1.869656 0.962544 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 0.102109 -1.746096 -1.073724 2 6 0 0.884806 -1.789259 -0.319103 3 1 0 0.515124 -2.380893 0.516240 4 1 0 1.754962 -2.285532 -0.747312 5 6 0 1.258411 -0.400810 0.163928 6 6 0 0.115734 0.376859 0.811512 7 1 0 0.477433 1.386151 1.005683 8 1 0 -0.102206 -0.073221 1.782438 9 6 0 -1.184952 0.470165 0.022513 10 1 0 -0.977305 0.485721 -1.052066 11 6 0 -2.000934 1.689724 0.406023 12 1 0 -1.473620 2.596809 0.110588 13 1 0 -2.162633 1.713992 1.484492 14 1 0 -2.967617 1.673394 -0.092351 15 6 0 2.474425 -0.427794 1.073612 16 1 0 2.240324 -0.992342 1.975692 17 1 0 2.764364 0.581778 1.358523 18 1 0 3.315041 -0.907916 0.573917 19 8 0 1.640478 0.290180 -1.093163 20 8 0 2.012471 1.520076 -0.914686 21 8 0 -1.885010 -0.738529 0.326893 22 8 0 -3.021178 -0.827963 -0.525634 23 1 0 -2.745002 -1.515262 -1.140319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044831 0.8276368 0.7195669 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 603.2524762959 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 = 603.2368118903 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 0.000011 -0.000062 Ang= -0.02 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) = -537.186200320 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.000001093 0.000004012 -0.000000663 2 6 0.000000607 0.000006536 0.000011066 3 1 -0.000001018 -0.000002842 -0.000000157 4 1 -0.000004120 0.000001517 -0.000000557 5 6 0.000014793 -0.000037948 0.000040691 6 6 -0.000005234 -0.000004251 -0.000001051 7 1 0.000000032 -0.000002336 0.000001261 8 1 0.000000036 -0.000000646 0.000000660 9 6 0.000008408 -0.000020583 0.000000190 10 1 0.000003672 0.000001094 0.000000464 11 6 0.000004871 0.000001514 -0.000002571 12 1 0.000000264 -0.000002911 -0.000001113 13 1 0.000001997 -0.000003427 0.000000224 14 1 0.000007109 -0.000000495 -0.000002223 15 6 0.000003657 -0.000003888 -0.000004655 16 1 0.000001257 0.000000043 0.000001379 17 1 0.000003513 0.000000211 -0.000001052 18 1 -0.000002876 -0.000000957 -0.000000158 19 8 -0.000011212 0.000015557 -0.000024665 20 8 -0.000009100 0.000027144 -0.000013689 21 8 -0.000015918 0.000008711 -0.000005171 22 8 0.000016822 0.000023476 0.000006248 23 1 -0.000016468 -0.000009530 -0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040691 RMS 0.000010683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058060 RMS 0.000008950 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.06D-07 DEPred=-2.47D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 3.86D-03 DXMaxT set to 5.21D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00279 0.00381 0.00386 0.00409 0.00450 Eigenvalues --- 0.00529 0.00743 0.01100 0.03323 0.03853 Eigenvalues --- 0.04282 0.04741 0.05157 0.05589 0.05608 Eigenvalues --- 0.05654 0.05720 0.05729 0.05751 0.06353 Eigenvalues --- 0.07471 0.08229 0.09054 0.12688 0.15734 Eigenvalues --- 0.15964 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16054 0.16106 0.16412 0.16711 Eigenvalues --- 0.17265 0.18325 0.19758 0.23663 0.26099 Eigenvalues --- 0.28219 0.28885 0.29562 0.29640 0.30851 Eigenvalues --- 0.31450 0.33770 0.33936 0.34074 0.34091 Eigenvalues --- 0.34150 0.34197 0.34236 0.34283 0.34359 Eigenvalues --- 0.34452 0.34817 0.35084 0.36363 0.36773 Eigenvalues --- 0.42315 0.49794 0.54504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.64460534D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84906 0.10179 0.03475 0.01076 0.00364 Iteration 1 RMS(Cart)= 0.00011100 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 2.05619 0.00000 0.00001 -0.00002 0.00000 2.05618 R2 2.05667 0.00000 0.00001 -0.00002 -0.00001 2.05666 R3 2.05869 0.00000 0.00001 -0.00003 -0.00001 2.05868 R4 2.86634 0.00001 0.00001 0.00003 0.00004 2.86638 R5 2.88444 0.00000 0.00000 0.00001 0.00001 2.88446 R6 2.87024 0.00001 0.00002 0.00001 0.00003 2.87026 R7 2.80528 -0.00006 0.00002 -0.00021 -0.00019 2.80509 R8 2.05902 0.00000 0.00001 -0.00002 0.00000 2.05902 R9 2.06384 0.00000 0.00002 -0.00003 -0.00001 2.06383 R10 2.88021 -0.00001 0.00000 -0.00002 -0.00003 2.88019 R11 2.06844 0.00000 0.00002 -0.00002 0.00000 2.06843 R12 2.86605 0.00000 0.00003 -0.00004 -0.00001 2.86604 R13 2.70150 0.00003 -0.00001 0.00006 0.00005 2.70155 R14 2.05984 0.00000 0.00002 -0.00002 -0.00001 2.05984 R15 2.06130 0.00000 0.00002 -0.00002 -0.00001 2.06129 R16 2.05548 -0.00001 0.00001 -0.00003 -0.00002 2.05546 R17 2.05908 0.00000 0.00001 -0.00003 -0.00001 2.05907 R18 2.05666 0.00000 0.00002 -0.00002 0.00000 2.05665 R19 2.05872 0.00000 0.00001 -0.00002 -0.00001 2.05870 R20 2.45146 -0.00003 -0.00005 0.00001 -0.00004 2.45142 R21 2.68958 0.00000 -0.00001 -0.00004 -0.00004 2.68954 R22 1.81895 -0.00001 0.00003 -0.00007 -0.00004 1.81891 A1 1.88550 0.00000 0.00002 -0.00004 -0.00002 1.88548 A2 1.89656 0.00000 -0.00001 0.00000 -0.00001 1.89655 A3 1.94091 0.00001 0.00000 0.00004 0.00004 1.94095 A4 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A5 1.91437 0.00000 0.00000 -0.00002 -0.00003 1.91434 A6 1.92349 0.00000 0.00000 0.00002 0.00002 1.92351 A7 2.00103 0.00000 0.00001 -0.00001 0.00001 2.00104 A8 1.95160 0.00000 0.00002 0.00000 0.00002 1.95162 A9 1.79241 0.00000 -0.00001 0.00000 -0.00001 1.79240 A10 1.93296 -0.00001 -0.00001 -0.00002 -0.00002 1.93294 A11 1.89103 0.00000 -0.00001 0.00001 -0.00001 1.89103 A12 1.88535 0.00000 -0.00001 0.00002 0.00001 1.88536 A13 1.87448 0.00000 0.00001 -0.00001 0.00000 1.87448 A14 1.89294 0.00000 0.00001 0.00000 0.00000 1.89294 A15 2.03804 0.00000 -0.00002 0.00002 0.00000 2.03804 A16 1.86456 0.00000 -0.00002 0.00003 0.00001 1.86457 A17 1.89530 0.00000 0.00000 -0.00001 -0.00001 1.89529 A18 1.89141 0.00000 0.00002 -0.00002 0.00000 1.89140 A19 1.92537 0.00000 -0.00001 -0.00002 -0.00003 1.92534 A20 1.95785 -0.00001 -0.00003 0.00000 -0.00003 1.95782 A21 1.82960 0.00000 0.00000 -0.00001 -0.00001 1.82959 A22 1.91653 0.00000 -0.00001 0.00004 0.00003 1.91656 A23 1.89014 0.00000 0.00003 -0.00004 -0.00001 1.89013 A24 1.94182 0.00001 0.00002 0.00003 0.00005 1.94187 A25 1.91809 0.00000 0.00002 -0.00002 0.00001 1.91809 A26 1.92587 0.00000 0.00000 0.00001 0.00001 1.92588 A27 1.92860 0.00000 -0.00001 0.00001 0.00000 1.92860 A28 1.89776 0.00000 -0.00001 -0.00001 -0.00002 1.89775 A29 1.89467 0.00000 -0.00001 0.00000 0.00000 1.89467 A30 1.89821 0.00000 0.00000 0.00001 0.00001 1.89822 A31 1.91032 0.00000 0.00002 -0.00003 -0.00001 1.91031 A32 1.93221 0.00000 0.00000 0.00004 0.00004 1.93225 A33 1.92930 0.00000 0.00000 -0.00001 -0.00001 1.92930 A34 1.89772 0.00000 -0.00001 0.00001 0.00000 1.89771 A35 1.89354 0.00000 0.00000 -0.00001 -0.00001 1.89353 A36 1.90004 0.00000 -0.00001 0.00000 -0.00001 1.90003 A37 1.98079 -0.00004 -0.00003 -0.00009 -0.00012 1.98066 A38 1.89284 0.00002 0.00004 0.00003 0.00007 1.89292 A39 1.77046 0.00002 0.00005 0.00007 0.00012 1.77059 D1 1.05849 0.00000 -0.00001 0.00005 0.00004 1.05853 D2 -3.00586 0.00000 0.00001 0.00002 0.00003 -3.00583 D3 -0.98855 0.00000 0.00001 0.00004 0.00005 -0.98850 D4 -1.02604 0.00000 -0.00002 0.00008 0.00006 -1.02598 D5 1.19279 0.00000 0.00000 0.00006 0.00005 1.19285 D6 -3.07308 0.00000 -0.00001 0.00008 0.00007 -3.07301 D7 -3.12034 0.00000 -0.00002 0.00009 0.00007 -3.12027 D8 -0.90150 0.00000 0.00000 0.00006 0.00006 -0.90144 D9 1.11581 0.00000 -0.00001 0.00008 0.00008 1.11589 D10 -3.02825 0.00000 0.00001 -0.00001 0.00000 -3.02825 D11 1.24574 0.00000 0.00002 -0.00003 -0.00001 1.24573 D12 -0.89610 0.00000 0.00000 -0.00001 -0.00001 -0.89611 D13 1.02660 0.00000 -0.00003 0.00001 -0.00001 1.02659 D14 -0.98260 0.00000 -0.00002 -0.00001 -0.00003 -0.98262 D15 -3.12443 0.00000 -0.00003 0.00001 -0.00002 -3.12446 D16 -1.03829 0.00000 0.00000 0.00000 -0.00001 -1.03830 D17 -3.04749 0.00000 0.00000 -0.00003 -0.00002 -3.04751 D18 1.09386 0.00000 -0.00001 -0.00001 -0.00002 1.09384 D19 -1.11244 0.00000 -0.00004 0.00012 0.00008 -1.11236 D20 3.07911 0.00000 -0.00003 0.00010 0.00007 3.07918 D21 0.97223 0.00000 -0.00002 0.00009 0.00006 0.97229 D22 1.14263 0.00000 -0.00001 0.00010 0.00009 1.14272 D23 -0.94900 0.00000 -0.00001 0.00008 0.00008 -0.94892 D24 -3.05588 0.00000 0.00000 0.00007 0.00007 -3.05581 D25 -3.07221 0.00000 -0.00003 0.00011 0.00007 -3.07214 D26 1.11934 0.00000 -0.00003 0.00009 0.00006 1.11940 D27 -0.98754 0.00000 -0.00002 0.00007 0.00005 -0.98748 D28 -3.13492 0.00000 -0.00003 0.00017 0.00014 -3.13478 D29 1.02455 0.00000 -0.00004 0.00018 0.00014 1.02469 D30 -1.07035 0.00000 -0.00002 0.00018 0.00017 -1.07019 D31 -0.56384 0.00000 -0.00003 0.00006 0.00003 -0.56381 D32 -2.70643 0.00000 0.00001 0.00003 0.00004 -2.70639 D33 1.46736 0.00000 0.00001 -0.00001 0.00000 1.46736 D34 1.55743 0.00000 -0.00002 0.00005 0.00003 1.55745 D35 -0.58516 0.00000 0.00002 0.00002 0.00003 -0.58513 D36 -2.69456 0.00000 0.00001 -0.00001 0.00000 -2.69456 D37 -2.70647 0.00000 -0.00003 0.00007 0.00003 -2.70644 D38 1.43413 0.00000 0.00001 0.00003 0.00004 1.43416 D39 -0.67527 0.00000 0.00000 0.00000 0.00000 -0.67527 D40 1.15707 0.00000 -0.00006 0.00008 0.00001 1.15708 D41 -0.93559 0.00000 -0.00007 0.00010 0.00002 -0.93557 D42 -3.03556 0.00000 -0.00006 0.00007 0.00001 -3.03555 D43 -0.99051 0.00000 -0.00003 0.00008 0.00005 -0.99046 D44 -3.08317 0.00000 -0.00004 0.00010 0.00006 -3.08311 D45 1.10005 0.00000 -0.00003 0.00008 0.00005 1.10010 D46 -3.08281 0.00000 -0.00007 0.00008 0.00001 -3.08280 D47 1.10772 0.00000 -0.00008 0.00010 0.00002 1.10774 D48 -0.99225 0.00000 -0.00007 0.00008 0.00001 -0.99224 D49 -2.98997 0.00000 0.00003 0.00020 0.00023 -2.98974 D50 -0.93462 0.00000 0.00004 0.00014 0.00018 -0.93443 D51 1.17326 0.00001 0.00005 0.00019 0.00024 1.17351 D52 1.85923 0.00000 -0.00003 0.00013 0.00010 1.85934 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.637645D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5264 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5189 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4845 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5241 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5167 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4296 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2973 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4233 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9625 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0312 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6646 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2061 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9877 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.685 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2079 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6508 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.8183 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.6976 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.7506 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.3483 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.0227 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3997 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4574 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.771 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8314 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5925 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3695 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3155 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.1766 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.8283 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.809 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.2971 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.258 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.8983 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.3439 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5007 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7338 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.5568 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7596 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4533 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7075 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5409 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7311 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.492 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8644 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4906 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.452 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.4401 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.6469 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -172.223 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.6396 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -58.788 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 68.3421 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.0745 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -178.7821 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -51.652 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 63.9314 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -173.506 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 71.3755 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -51.3427 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 58.8198 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -56.2986 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -179.0168 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -59.4896 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -174.6081 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 62.6737 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.7383 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.42 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.7048 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.4681 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.3736 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.0888 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.0247 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 64.1335 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -56.5817 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -179.6177 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 58.7026 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -61.3268 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -32.3057 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -155.067 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 84.0737 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 89.234 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -33.5273 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -154.3867 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -155.0694 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 82.1694 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -38.69 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 66.2952 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -53.6054 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -173.9247 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -56.752 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.6525 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 63.0281 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -176.6319 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 63.4675 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -56.8518 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -171.3125 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -53.5496 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 67.2231 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 106.5262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.104373 1.755829 1.056723 2 6 0 0.891905 1.790529 0.306709 3 1 0 0.530979 2.380375 -0.533713 4 1 0 1.762484 2.283510 0.737849 5 6 0 1.259864 0.397488 -0.167354 6 6 0 0.116373 -0.376268 -0.818180 7 1 0 0.473008 -1.388691 -1.005285 8 1 0 -0.092865 0.070440 -1.792572 9 6 0 -1.189648 -0.457759 -0.036720 10 1 0 -0.988650 -0.469391 1.039173 11 6 0 -2.010794 -1.674121 -0.419358 12 1 0 -1.490901 -2.582990 -0.116349 13 1 0 -2.166066 -1.702613 -1.498668 14 1 0 -2.980376 -1.649439 0.073004 15 6 0 2.481540 0.412596 -1.069697 16 1 0 2.256430 0.974200 -1.975892 17 1 0 2.766970 -0.600105 -1.347977 18 1 0 3.322046 0.889955 -0.567176 19 8 0 1.629991 -0.289746 1.095355 20 8 0 1.995462 -1.522754 0.925066 21 8 0 -1.880360 0.753728 -0.351180 22 8 0 -3.021127 0.854267 0.493937 23 1 0 -2.744462 1.542823 1.106994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088086 0.000000 3 H 1.761118 1.088345 0.000000 4 H 1.769028 1.089413 1.772810 0.000000 5 C 2.163010 1.516803 2.144138 2.151534 0.000000 6 C 2.839232 2.561607 2.802124 3.493612 1.526382 7 H 3.778330 3.464714 3.798894 4.264543 2.124078 8 H 3.316311 2.887119 2.703646 3.839665 2.139665 9 C 2.787486 3.083116 3.355974 4.102389 2.597810 10 H 2.479235 3.029889 3.592270 3.903588 2.694996 11 C 4.291538 4.577841 4.786713 5.589239 3.879726 12 H 4.769312 4.998440 5.375610 5.915825 4.056175 13 H 4.862688 4.981226 4.987583 6.026997 4.233180 14 H 4.698853 5.184838 5.379323 6.197162 4.714585 15 C 3.460760 2.513987 2.822077 2.698997 1.518863 16 H 3.799875 2.781832 2.652243 3.053305 2.143957 17 H 4.292136 3.459622 3.813915 3.697959 2.158804 18 H 3.706778 2.735012 3.164257 2.465222 2.157539 19 O 2.552132 2.343987 3.315302 2.601348 1.484493 20 O 3.787170 3.546554 4.416690 3.817980 2.328479 21 O 2.631646 3.032033 2.914422 4.098357 3.165707 22 O 3.301256 4.027836 4.000316 4.998516 4.355782 23 H 2.857229 3.731619 3.757916 4.582297 4.355500 6 7 8 9 10 6 C 0.000000 7 H 1.089586 0.000000 8 H 1.092139 1.751884 0.000000 9 C 1.524142 2.137563 2.136573 0.000000 10 H 2.163217 2.676073 3.018713 1.094569 0.000000 11 C 2.523553 2.567889 2.933882 1.516651 2.150224 12 H 2.818780 2.464446 3.435829 2.147952 2.460648 13 H 2.726130 2.703088 2.743768 2.154146 3.057414 14 H 3.464827 3.627197 3.843966 2.153798 2.508578 15 C 2.505910 2.698701 2.695771 3.911800 4.155413 16 H 2.782788 3.115434 2.523802 4.205514 4.658876 17 H 2.712278 2.449810 2.970850 4.170669 4.451995 18 H 3.455816 3.674396 3.719518 4.738469 4.796903 19 O 2.441340 2.637988 3.382024 3.043055 2.625397 20 O 2.807901 2.462132 3.779541 3.493446 3.166626 21 O 2.341351 3.249024 2.395753 1.429570 2.055297 22 O 3.616597 4.414466 3.797003 2.314590 2.486024 23 H 3.946338 4.838141 4.195994 2.779903 2.671419 11 12 13 14 15 11 C 0.000000 12 H 1.090021 0.000000 13 H 1.090794 1.772489 0.000000 14 H 1.087713 1.768024 1.770899 0.000000 15 C 4.995838 5.065837 5.124293 5.948973 0.000000 16 H 5.257909 5.491266 5.191488 6.205288 1.089616 17 H 4.984263 4.855740 5.056983 6.012676 1.088336 18 H 5.919080 5.952230 6.140721 6.824871 1.089426 19 O 4.179254 4.057975 4.809906 4.914209 2.430199 20 O 4.228531 3.789904 4.819248 5.049853 2.821512 21 O 2.432306 3.367567 2.726164 2.676785 4.433826 22 O 2.871868 3.811663 3.352498 2.539171 5.737541 23 H 3.635484 4.482222 4.202008 3.363826 5.772911 16 17 18 19 20 16 H 0.000000 17 H 1.770132 0.000000 18 H 1.768365 1.771451 0.000000 19 O 3.379726 2.712732 2.649293 0.000000 20 O 3.836462 2.571620 3.131736 1.297257 0.000000 21 O 4.449869 4.942079 5.208669 3.937494 4.672597 22 O 5.828126 6.245792 6.431413 4.827356 5.567968 23 H 5.902241 6.402727 6.327053 4.742814 5.647808 21 22 23 21 O 0.000000 22 O 1.423264 0.000000 23 H 1.869656 0.962544 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 0.102109 -1.746096 -1.073724 2 6 0 0.884806 -1.789259 -0.319103 3 1 0 0.515124 -2.380893 0.516240 4 1 0 1.754962 -2.285532 -0.747312 5 6 0 1.258411 -0.400810 0.163928 6 6 0 0.115734 0.376859 0.811512 7 1 0 0.477433 1.386151 1.005683 8 1 0 -0.102206 -0.073221 1.782438 9 6 0 -1.184952 0.470165 0.022513 10 1 0 -0.977305 0.485721 -1.052066 11 6 0 -2.000934 1.689724 0.406023 12 1 0 -1.473620 2.596809 0.110588 13 1 0 -2.162633 1.713992 1.484492 14 1 0 -2.967617 1.673394 -0.092351 15 6 0 2.474425 -0.427794 1.073612 16 1 0 2.240324 -0.992342 1.975692 17 1 0 2.764364 0.581778 1.358523 18 1 0 3.315041 -0.907916 0.573917 19 8 0 1.640478 0.290180 -1.093163 20 8 0 2.012471 1.520076 -0.914686 21 8 0 -1.885010 -0.738529 0.326893 22 8 0 -3.021178 -0.827963 -0.525634 23 1 0 -2.745002 -1.515262 -1.140319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044831 0.8276368 0.7195669 ********************************************************************** 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 -- -19.37033 -19.32134 -19.31616 -19.31435 -10.36785 Alpha occ. eigenvalues -- -10.34798 -10.29917 -10.29003 -10.28912 -10.27566 Alpha occ. eigenvalues -- -1.30690 -1.24080 -1.02734 -0.99510 -0.89448 Alpha occ. eigenvalues -- -0.86165 -0.80889 -0.80107 -0.70680 -0.67569 Alpha occ. eigenvalues -- -0.63004 -0.61206 -0.60494 -0.58918 -0.57897 Alpha occ. eigenvalues -- -0.55286 -0.53690 -0.50979 -0.50087 -0.49566 Alpha occ. eigenvalues -- -0.48583 -0.48426 -0.47286 -0.46967 -0.45161 Alpha occ. eigenvalues -- -0.43360 -0.42102 -0.39149 -0.36458 -0.36318 Alpha occ. eigenvalues -- -0.36075 Alpha virt. eigenvalues -- 0.02794 0.03251 0.03692 0.04395 0.04909 Alpha virt. eigenvalues -- 0.05305 0.05703 0.05851 0.06881 0.07264 Alpha virt. eigenvalues -- 0.07752 0.08156 0.09222 0.09826 0.10051 Alpha virt. eigenvalues -- 0.10817 0.11144 0.11543 0.12182 0.12426 Alpha virt. eigenvalues -- 0.12637 0.12705 0.13160 0.13689 0.14101 Alpha virt. eigenvalues -- 0.14529 0.14921 0.15089 0.15272 0.16370 Alpha virt. eigenvalues -- 0.16634 0.17136 0.17683 0.18098 0.18296 Alpha virt. eigenvalues -- 0.18988 0.19634 0.19924 0.20497 0.20670 Alpha virt. eigenvalues -- 0.21007 0.21817 0.22291 0.22537 0.23029 Alpha virt. eigenvalues -- 0.23252 0.23762 0.24453 0.24556 0.25201 Alpha virt. eigenvalues -- 0.25678 0.25892 0.26714 0.27295 0.27658 Alpha virt. eigenvalues -- 0.28009 0.28636 0.28744 0.29081 0.29221 Alpha virt. eigenvalues -- 0.30144 0.30324 0.30904 0.31735 0.32084 Alpha virt. eigenvalues -- 0.32657 0.33610 0.33856 0.34231 0.34834 Alpha virt. eigenvalues -- 0.35228 0.35319 0.35613 0.36226 0.36536 Alpha virt. eigenvalues -- 0.36879 0.37354 0.38214 0.38434 0.38688 Alpha virt. eigenvalues -- 0.39156 0.39629 0.40067 0.40433 0.40637 Alpha virt. eigenvalues -- 0.40859 0.41104 0.41757 0.42119 0.42758 Alpha virt. eigenvalues -- 0.43064 0.43314 0.43710 0.44195 0.44447 Alpha virt. eigenvalues -- 0.45095 0.45611 0.45744 0.46290 0.46804 Alpha virt. eigenvalues -- 0.47080 0.48144 0.48523 0.48844 0.49221 Alpha virt. eigenvalues -- 0.49649 0.50310 0.50567 0.50705 0.51197 Alpha virt. eigenvalues -- 0.51518 0.51985 0.52379 0.53686 0.53811 Alpha virt. eigenvalues -- 0.54040 0.54854 0.55273 0.55615 0.56619 Alpha virt. eigenvalues -- 0.56782 0.57211 0.57967 0.58473 0.58706 Alpha virt. eigenvalues -- 0.59685 0.60218 0.60710 0.61310 0.61443 Alpha virt. eigenvalues -- 0.62216 0.62743 0.63090 0.63711 0.64619 Alpha virt. eigenvalues -- 0.64934 0.65623 0.66250 0.67473 0.68361 Alpha virt. eigenvalues -- 0.68667 0.69708 0.70023 0.70422 0.71559 Alpha virt. eigenvalues -- 0.72439 0.72772 0.73705 0.74050 0.74228 Alpha virt. eigenvalues -- 0.74489 0.75639 0.76186 0.76508 0.77195 Alpha virt. eigenvalues -- 0.77905 0.78813 0.79298 0.79871 0.80507 Alpha virt. eigenvalues -- 0.80699 0.81180 0.82107 0.82676 0.83337 Alpha virt. eigenvalues -- 0.84019 0.84214 0.84611 0.84874 0.85353 Alpha virt. eigenvalues -- 0.86771 0.86921 0.87694 0.88096 0.88833 Alpha virt. eigenvalues -- 0.89469 0.89781 0.90101 0.90988 0.91355 Alpha virt. eigenvalues -- 0.91800 0.91956 0.92655 0.92917 0.94305 Alpha virt. eigenvalues -- 0.94469 0.95766 0.95865 0.96114 0.96346 Alpha virt. eigenvalues -- 0.96938 0.97476 0.98136 0.98799 0.99482 Alpha virt. eigenvalues -- 0.99693 1.00885 1.01237 1.01403 1.01728 Alpha virt. eigenvalues -- 1.02814 1.03804 1.03961 1.04523 1.05372 Alpha virt. eigenvalues -- 1.06382 1.06659 1.06827 1.07687 1.08056 Alpha virt. eigenvalues -- 1.08516 1.09227 1.09705 1.10324 1.10803 Alpha virt. eigenvalues -- 1.11312 1.11993 1.12779 1.13679 1.14257 Alpha virt. eigenvalues -- 1.14618 1.15383 1.16358 1.16979 1.17469 Alpha virt. eigenvalues -- 1.18174 1.19206 1.19786 1.20219 1.20538 Alpha virt. eigenvalues -- 1.20771 1.21278 1.22207 1.23657 1.23946 Alpha virt. eigenvalues -- 1.24503 1.25928 1.25987 1.26656 1.27960 Alpha virt. eigenvalues -- 1.28933 1.29625 1.30468 1.30784 1.31620 Alpha virt. eigenvalues -- 1.32068 1.32972 1.33622 1.34000 1.34880 Alpha virt. eigenvalues -- 1.35797 1.36165 1.36430 1.37346 1.38243 Alpha virt. eigenvalues -- 1.39239 1.40115 1.40302 1.41421 1.42064 Alpha virt. eigenvalues -- 1.42845 1.43205 1.44275 1.44453 1.45908 Alpha virt. eigenvalues -- 1.46398 1.47203 1.47780 1.48182 1.49072 Alpha virt. eigenvalues -- 1.50051 1.50709 1.51289 1.52081 1.53015 Alpha virt. eigenvalues -- 1.53748 1.54077 1.55007 1.55065 1.56078 Alpha virt. eigenvalues -- 1.56240 1.57178 1.57425 1.58174 1.58589 Alpha virt. eigenvalues -- 1.59032 1.59374 1.60395 1.60894 1.61407 Alpha virt. eigenvalues -- 1.61874 1.62611 1.63225 1.64002 1.65041 Alpha virt. eigenvalues -- 1.66070 1.66544 1.66696 1.67235 1.68174 Alpha virt. eigenvalues -- 1.68880 1.70133 1.70650 1.71600 1.71721 Alpha virt. eigenvalues -- 1.71884 1.72540 1.72849 1.73877 1.75549 Alpha virt. eigenvalues -- 1.75673 1.76525 1.76952 1.77115 1.78254 Alpha virt. eigenvalues -- 1.79067 1.79750 1.80273 1.81581 1.82186 Alpha virt. eigenvalues -- 1.82791 1.83180 1.84462 1.85140 1.86069 Alpha virt. eigenvalues -- 1.86693 1.87789 1.88045 1.89232 1.90112 Alpha virt. eigenvalues -- 1.91328 1.92669 1.93634 1.93753 1.95065 Alpha virt. eigenvalues -- 1.95578 1.95841 1.97124 1.98287 1.98994 Alpha virt. eigenvalues -- 1.99553 1.99650 2.00299 2.02307 2.03173 Alpha virt. eigenvalues -- 2.04033 2.05938 2.06344 2.07572 2.07629 Alpha virt. eigenvalues -- 2.08017 2.08401 2.09429 2.10332 2.11943 Alpha virt. eigenvalues -- 2.12189 2.13423 2.14596 2.14904 2.15714 Alpha virt. eigenvalues -- 2.16839 2.17282 2.18207 2.19457 2.20134 Alpha virt. eigenvalues -- 2.20875 2.21260 2.23323 2.24589 2.25132 Alpha virt. eigenvalues -- 2.25346 2.26444 2.27687 2.28162 2.28672 Alpha virt. eigenvalues -- 2.30260 2.30910 2.32539 2.32917 2.33085 Alpha virt. eigenvalues -- 2.34245 2.35158 2.36157 2.37730 2.38447 Alpha virt. eigenvalues -- 2.40535 2.40994 2.42815 2.43670 2.44636 Alpha virt. eigenvalues -- 2.45439 2.46745 2.47672 2.48600 2.50306 Alpha virt. eigenvalues -- 2.53062 2.53561 2.54655 2.55601 2.56769 Alpha virt. eigenvalues -- 2.57288 2.59090 2.61783 2.63300 2.64788 Alpha virt. eigenvalues -- 2.66279 2.67562 2.68837 2.70313 2.71270 Alpha virt. eigenvalues -- 2.72197 2.72573 2.73303 2.75248 2.76368 Alpha virt. eigenvalues -- 2.77783 2.79835 2.81693 2.82766 2.84117 Alpha virt. eigenvalues -- 2.87632 2.89625 2.93466 2.96847 2.98479 Alpha virt. eigenvalues -- 2.99297 3.01787 3.02606 3.03351 3.04186 Alpha virt. eigenvalues -- 3.07789 3.08679 3.11599 3.14079 3.15974 Alpha virt. eigenvalues -- 3.18073 3.19426 3.21126 3.22394 3.24304 Alpha virt. eigenvalues -- 3.26366 3.26976 3.28134 3.29473 3.29568 Alpha virt. eigenvalues -- 3.32459 3.33312 3.34681 3.36157 3.37233 Alpha virt. eigenvalues -- 3.38754 3.40766 3.42194 3.43345 3.43996 Alpha virt. eigenvalues -- 3.45479 3.46742 3.46974 3.49050 3.50680 Alpha virt. eigenvalues -- 3.50897 3.52004 3.52140 3.53552 3.54550 Alpha virt. eigenvalues -- 3.55318 3.56518 3.58101 3.58575 3.59507 Alpha virt. eigenvalues -- 3.61627 3.61872 3.63193 3.64324 3.64702 Alpha virt. eigenvalues -- 3.65883 3.66781 3.67689 3.68669 3.69357 Alpha virt. eigenvalues -- 3.70933 3.72614 3.74170 3.74432 3.75681 Alpha virt. eigenvalues -- 3.76106 3.76383 3.78383 3.79369 3.79487 Alpha virt. eigenvalues -- 3.81176 3.82545 3.84543 3.84986 3.85288 Alpha virt. eigenvalues -- 3.86366 3.87844 3.89143 3.89463 3.92855 Alpha virt. eigenvalues -- 3.93346 3.93748 3.94138 3.96038 3.96907 Alpha virt. eigenvalues -- 3.97856 3.98707 4.00603 4.01345 4.02616 Alpha virt. eigenvalues -- 4.04491 4.04898 4.05912 4.06456 4.07231 Alpha virt. eigenvalues -- 4.09238 4.10443 4.12158 4.13023 4.13567 Alpha virt. eigenvalues -- 4.14023 4.16737 4.16981 4.18191 4.18482 Alpha virt. eigenvalues -- 4.20281 4.20825 4.22373 4.23585 4.26059 Alpha virt. eigenvalues -- 4.27236 4.28576 4.29927 4.31966 4.32428 Alpha virt. eigenvalues -- 4.34358 4.34751 4.36408 4.37303 4.38927 Alpha virt. eigenvalues -- 4.40249 4.41614 4.42816 4.43491 4.45507 Alpha virt. eigenvalues -- 4.46098 4.49179 4.50033 4.51744 4.53387 Alpha virt. eigenvalues -- 4.53948 4.55034 4.55662 4.58030 4.59140 Alpha virt. eigenvalues -- 4.60488 4.61559 4.62916 4.63573 4.64370 Alpha virt. eigenvalues -- 4.65328 4.66558 4.67672 4.67929 4.71388 Alpha virt. eigenvalues -- 4.71717 4.73221 4.74676 4.75774 4.77539 Alpha virt. eigenvalues -- 4.78284 4.79727 4.80380 4.81413 4.83908 Alpha virt. eigenvalues -- 4.84751 4.86760 4.88362 4.89531 4.90974 Alpha virt. eigenvalues -- 4.91990 4.94709 4.96111 4.96719 4.99057 Alpha virt. eigenvalues -- 4.99915 5.03537 5.04877 5.05837 5.06059 Alpha virt. eigenvalues -- 5.07672 5.08365 5.09677 5.10710 5.12472 Alpha virt. eigenvalues -- 5.14097 5.14825 5.15880 5.17542 5.18485 Alpha virt. eigenvalues -- 5.20427 5.21249 5.23492 5.24066 5.24934 Alpha virt. eigenvalues -- 5.26380 5.27409 5.28124 5.29060 5.30726 Alpha virt. eigenvalues -- 5.33021 5.34265 5.35191 5.37990 5.40183 Alpha virt. eigenvalues -- 5.41003 5.44825 5.45293 5.47966 5.49045 Alpha virt. eigenvalues -- 5.51486 5.52774 5.54735 5.57549 5.58989 Alpha virt. eigenvalues -- 5.60764 5.62448 5.64434 5.66381 5.69438 Alpha virt. eigenvalues -- 5.75074 5.78247 5.78780 5.81614 5.84616 Alpha virt. eigenvalues -- 5.86975 5.88605 5.89808 5.91983 5.93399 Alpha virt. eigenvalues -- 5.95385 5.96123 5.97817 6.00836 6.04590 Alpha virt. eigenvalues -- 6.05925 6.06538 6.08324 6.09712 6.12014 Alpha virt. eigenvalues -- 6.16539 6.17260 6.24987 6.29513 6.31442 Alpha virt. eigenvalues -- 6.32952 6.35136 6.38187 6.41240 6.47601 Alpha virt. eigenvalues -- 6.48469 6.50645 6.52797 6.55743 6.58027 Alpha virt. eigenvalues -- 6.59706 6.60625 6.62121 6.64877 6.66706 Alpha virt. eigenvalues -- 6.69226 6.69349 6.72494 6.73580 6.75404 Alpha virt. eigenvalues -- 6.78656 6.80801 6.83386 6.85074 6.87694 Alpha virt. eigenvalues -- 6.92052 6.92724 6.95911 6.96207 7.00976 Alpha virt. eigenvalues -- 7.02905 7.05252 7.07125 7.10654 7.14477 Alpha virt. eigenvalues -- 7.20602 7.21575 7.23982 7.27206 7.29897 Alpha virt. eigenvalues -- 7.35756 7.38159 7.44279 7.49315 7.51245 Alpha virt. eigenvalues -- 7.63920 7.74024 7.83101 7.84963 8.01639 Alpha virt. eigenvalues -- 8.23709 8.38307 8.40720 13.79464 15.24841 Alpha virt. eigenvalues -- 15.71324 16.09446 17.58510 17.81723 18.11521 Alpha virt. eigenvalues -- 18.52924 18.63180 19.76251 Beta occ. eigenvalues -- -19.36129 -19.31615 -19.31435 -19.30464 -10.36820 Beta occ. eigenvalues -- -10.34798 -10.29898 -10.29004 -10.28893 -10.27565 Beta occ. eigenvalues -- -1.27818 -1.24079 -1.02676 -0.97432 -0.88037 Beta occ. eigenvalues -- -0.85488 -0.80765 -0.80037 -0.70568 -0.66653 Beta occ. eigenvalues -- -0.62776 -0.60249 -0.59753 -0.57524 -0.56262 Beta occ. eigenvalues -- -0.54220 -0.51364 -0.50750 -0.49980 -0.49170 Beta occ. eigenvalues -- -0.48481 -0.48034 -0.46981 -0.46283 -0.44492 Beta occ. eigenvalues -- -0.42976 -0.41563 -0.39101 -0.36085 -0.34582 Beta virt. eigenvalues -- -0.03112 0.02793 0.03263 0.03700 0.04418 Beta virt. eigenvalues -- 0.04923 0.05304 0.05727 0.05850 0.06886 Beta virt. eigenvalues -- 0.07295 0.07774 0.08151 0.09233 0.09855 Beta virt. eigenvalues -- 0.10060 0.10823 0.11175 0.11597 0.12221 Beta virt. eigenvalues -- 0.12465 0.12643 0.12830 0.13186 0.13710 Beta virt. eigenvalues -- 0.14102 0.14533 0.14975 0.15116 0.15296 Beta virt. eigenvalues -- 0.16401 0.16651 0.17207 0.17752 0.18258 Beta virt. eigenvalues -- 0.18344 0.19179 0.19657 0.19979 0.20555 Beta virt. eigenvalues -- 0.20760 0.21073 0.21846 0.22380 0.22807 Beta virt. eigenvalues -- 0.23296 0.23348 0.23813 0.24485 0.24599 Beta virt. eigenvalues -- 0.25230 0.25708 0.26056 0.26781 0.27531 Beta virt. eigenvalues -- 0.27720 0.28108 0.28665 0.28776 0.29253 Beta virt. eigenvalues -- 0.29360 0.30207 0.30822 0.30922 0.31827 Beta virt. eigenvalues -- 0.32105 0.32675 0.33628 0.33882 0.34247 Beta virt. eigenvalues -- 0.34829 0.35258 0.35373 0.35654 0.36233 Beta virt. eigenvalues -- 0.36543 0.36934 0.37398 0.38238 0.38475 Beta virt. eigenvalues -- 0.38695 0.39140 0.39649 0.40092 0.40435 Beta virt. eigenvalues -- 0.40657 0.40868 0.41149 0.41764 0.42144 Beta virt. eigenvalues -- 0.42763 0.43079 0.43341 0.43765 0.44222 Beta virt. eigenvalues -- 0.44453 0.45123 0.45689 0.45800 0.46291 Beta virt. eigenvalues -- 0.46809 0.47110 0.48146 0.48574 0.48925 Beta virt. eigenvalues -- 0.49231 0.49671 0.50340 0.50581 0.50748 Beta virt. eigenvalues -- 0.51223 0.51521 0.52022 0.52399 0.53691 Beta virt. eigenvalues -- 0.53836 0.54088 0.54865 0.55280 0.55644 Beta virt. eigenvalues -- 0.56676 0.56795 0.57224 0.58005 0.58475 Beta virt. eigenvalues -- 0.58728 0.59699 0.60256 0.60749 0.61340 Beta virt. eigenvalues -- 0.61471 0.62232 0.62792 0.63168 0.63734 Beta virt. eigenvalues -- 0.64632 0.64951 0.65680 0.66304 0.67554 Beta virt. eigenvalues -- 0.68424 0.68683 0.69724 0.70083 0.70470 Beta virt. eigenvalues -- 0.71570 0.72591 0.72852 0.73775 0.74220 Beta virt. eigenvalues -- 0.74286 0.74691 0.75665 0.76200 0.76605 Beta virt. eigenvalues -- 0.77240 0.77965 0.78935 0.79339 0.79959 Beta virt. eigenvalues -- 0.80637 0.80789 0.81204 0.82114 0.82714 Beta virt. eigenvalues -- 0.83396 0.84084 0.84293 0.84646 0.84891 Beta virt. eigenvalues -- 0.85407 0.86863 0.87078 0.87746 0.88206 Beta virt. eigenvalues -- 0.88839 0.89507 0.89822 0.90147 0.91053 Beta virt. eigenvalues -- 0.91398 0.91870 0.92000 0.92709 0.92967 Beta virt. eigenvalues -- 0.94391 0.94629 0.95793 0.96002 0.96176 Beta virt. eigenvalues -- 0.96390 0.96995 0.97575 0.98193 0.98840 Beta virt. eigenvalues -- 0.99529 0.99777 1.00922 1.01254 1.01454 Beta virt. eigenvalues -- 1.01771 1.02871 1.03869 1.04041 1.04620 Beta virt. eigenvalues -- 1.05422 1.06438 1.06670 1.06847 1.07715 Beta virt. eigenvalues -- 1.08140 1.08541 1.09294 1.09728 1.10405 Beta virt. eigenvalues -- 1.10863 1.11325 1.12019 1.12846 1.13766 Beta virt. eigenvalues -- 1.14292 1.14714 1.15413 1.16403 1.16994 Beta virt. eigenvalues -- 1.17505 1.18201 1.19233 1.19833 1.20277 Beta virt. eigenvalues -- 1.20579 1.20806 1.21362 1.22240 1.23678 Beta virt. eigenvalues -- 1.24088 1.24591 1.25951 1.26013 1.26694 Beta virt. eigenvalues -- 1.28006 1.28975 1.29724 1.30492 1.30801 Beta virt. eigenvalues -- 1.31655 1.32094 1.32994 1.33655 1.34023 Beta virt. eigenvalues -- 1.34901 1.35846 1.36286 1.36468 1.37498 Beta virt. eigenvalues -- 1.38273 1.39257 1.40155 1.40416 1.41540 Beta virt. eigenvalues -- 1.42116 1.42888 1.43256 1.44312 1.44629 Beta virt. eigenvalues -- 1.45969 1.46538 1.47236 1.47846 1.48325 Beta virt. eigenvalues -- 1.49254 1.50139 1.50786 1.51490 1.52105 Beta virt. eigenvalues -- 1.53062 1.53781 1.54197 1.55089 1.55157 Beta virt. eigenvalues -- 1.56134 1.56264 1.57276 1.57474 1.58206 Beta virt. eigenvalues -- 1.58657 1.59076 1.59469 1.60415 1.60946 Beta virt. eigenvalues -- 1.61463 1.61919 1.62643 1.63290 1.64061 Beta virt. eigenvalues -- 1.65102 1.66157 1.66592 1.66787 1.67283 Beta virt. eigenvalues -- 1.68208 1.68939 1.70161 1.70717 1.71659 Beta virt. eigenvalues -- 1.71765 1.71931 1.72593 1.72916 1.74048 Beta virt. eigenvalues -- 1.75673 1.75727 1.76597 1.77013 1.77241 Beta virt. eigenvalues -- 1.78355 1.79143 1.79828 1.80314 1.81700 Beta virt. eigenvalues -- 1.82208 1.82826 1.83282 1.84537 1.85193 Beta virt. eigenvalues -- 1.86140 1.86776 1.87808 1.88158 1.89308 Beta virt. eigenvalues -- 1.90235 1.91539 1.92741 1.93799 1.93846 Beta virt. eigenvalues -- 1.95189 1.95639 1.95946 1.97201 1.98378 Beta virt. eigenvalues -- 1.99039 1.99722 1.99845 2.00360 2.02425 Beta virt. eigenvalues -- 2.03382 2.04157 2.06135 2.06581 2.07659 Beta virt. eigenvalues -- 2.07760 2.08097 2.08493 2.09649 2.10590 Beta virt. eigenvalues -- 2.12079 2.12245 2.13578 2.14767 2.15077 Beta virt. eigenvalues -- 2.16276 2.16941 2.17467 2.18489 2.19610 Beta virt. eigenvalues -- 2.20328 2.21184 2.21599 2.23538 2.25018 Beta virt. eigenvalues -- 2.25256 2.25738 2.26812 2.27889 2.28638 Beta virt. eigenvalues -- 2.29040 2.30488 2.31187 2.32674 2.33130 Beta virt. eigenvalues -- 2.33235 2.34484 2.35425 2.36568 2.37962 Beta virt. eigenvalues -- 2.38691 2.40761 2.41283 2.43153 2.43927 Beta virt. eigenvalues -- 2.44798 2.45545 2.47027 2.48105 2.48729 Beta virt. eigenvalues -- 2.50652 2.53412 2.53731 2.54853 2.55741 Beta virt. eigenvalues -- 2.56923 2.57489 2.59423 2.62082 2.63525 Beta virt. eigenvalues -- 2.65217 2.66566 2.67795 2.68991 2.70583 Beta virt. eigenvalues -- 2.71605 2.72551 2.72735 2.73433 2.75513 Beta virt. eigenvalues -- 2.76587 2.77991 2.80098 2.81878 2.82983 Beta virt. eigenvalues -- 2.84215 2.87691 2.89788 2.93643 2.97041 Beta virt. eigenvalues -- 2.98620 2.99536 3.02236 3.02765 3.03552 Beta virt. eigenvalues -- 3.04492 3.07996 3.08839 3.11808 3.14183 Beta virt. eigenvalues -- 3.16172 3.18135 3.19648 3.21204 3.22735 Beta virt. eigenvalues -- 3.24491 3.26466 3.27025 3.28261 3.29582 Beta virt. eigenvalues -- 3.30105 3.32624 3.33464 3.34932 3.36245 Beta virt. eigenvalues -- 3.37398 3.39316 3.41085 3.42419 3.43467 Beta virt. eigenvalues -- 3.44029 3.45606 3.46881 3.47039 3.49111 Beta virt. eigenvalues -- 3.50710 3.50975 3.52060 3.52216 3.53641 Beta virt. eigenvalues -- 3.54642 3.55378 3.56577 3.58159 3.58630 Beta virt. eigenvalues -- 3.59561 3.61657 3.61948 3.63345 3.64364 Beta virt. eigenvalues -- 3.64742 3.66017 3.66827 3.67751 3.68693 Beta virt. eigenvalues -- 3.69482 3.71022 3.72680 3.74261 3.74543 Beta virt. eigenvalues -- 3.75733 3.76145 3.76446 3.78422 3.79406 Beta virt. eigenvalues -- 3.79576 3.81233 3.82574 3.84576 3.85026 Beta virt. eigenvalues -- 3.85352 3.86436 3.87909 3.89197 3.89518 Beta virt. eigenvalues -- 3.92906 3.93419 3.93815 3.94261 3.96066 Beta virt. eigenvalues -- 3.96970 3.97946 3.98831 4.00643 4.01437 Beta virt. eigenvalues -- 4.02712 4.04522 4.04976 4.05956 4.06491 Beta virt. eigenvalues -- 4.07252 4.09268 4.10511 4.12202 4.13088 Beta virt. eigenvalues -- 4.13650 4.14071 4.16793 4.17102 4.18231 Beta virt. eigenvalues -- 4.18575 4.20391 4.20865 4.22495 4.23615 Beta virt. eigenvalues -- 4.26118 4.27287 4.28633 4.29983 4.31987 Beta virt. eigenvalues -- 4.32510 4.34387 4.34813 4.36461 4.37453 Beta virt. eigenvalues -- 4.39073 4.40364 4.41713 4.42881 4.43634 Beta virt. eigenvalues -- 4.45615 4.46444 4.49591 4.50123 4.52252 Beta virt. eigenvalues -- 4.53517 4.53988 4.55317 4.55855 4.58151 Beta virt. eigenvalues -- 4.59277 4.60597 4.61678 4.63314 4.63824 Beta virt. eigenvalues -- 4.64431 4.65366 4.66742 4.67743 4.68427 Beta virt. eigenvalues -- 4.71670 4.71992 4.73354 4.75010 4.75944 Beta virt. eigenvalues -- 4.77902 4.78401 4.79955 4.81127 4.81705 Beta virt. eigenvalues -- 4.84050 4.85040 4.86949 4.88760 4.90187 Beta virt. eigenvalues -- 4.91128 4.92086 4.94965 4.96221 4.96972 Beta virt. eigenvalues -- 4.99240 4.99935 5.03699 5.04950 5.05885 Beta virt. eigenvalues -- 5.06112 5.07721 5.08489 5.09742 5.10746 Beta virt. eigenvalues -- 5.12647 5.14255 5.14846 5.16034 5.17578 Beta virt. eigenvalues -- 5.18624 5.20494 5.21288 5.23539 5.24101 Beta virt. eigenvalues -- 5.25009 5.26474 5.27484 5.28195 5.29095 Beta virt. eigenvalues -- 5.30804 5.33157 5.34347 5.35244 5.38006 Beta virt. eigenvalues -- 5.40262 5.41070 5.44879 5.45344 5.47989 Beta virt. eigenvalues -- 5.49068 5.51519 5.52812 5.54754 5.57633 Beta virt. eigenvalues -- 5.59030 5.60865 5.62498 5.64570 5.66441 Beta virt. eigenvalues -- 5.69474 5.75137 5.78450 5.78937 5.82111 Beta virt. eigenvalues -- 5.84679 5.87110 5.89024 5.89842 5.92033 Beta virt. eigenvalues -- 5.93460 5.95469 5.96247 5.98288 6.00942 Beta virt. eigenvalues -- 6.06129 6.06316 6.06747 6.09053 6.10562 Beta virt. eigenvalues -- 6.12493 6.16694 6.17356 6.25971 6.31474 Beta virt. eigenvalues -- 6.32112 6.35632 6.36299 6.38889 6.43301 Beta virt. eigenvalues -- 6.47841 6.48676 6.50924 6.54496 6.56641 Beta virt. eigenvalues -- 6.58559 6.59903 6.61233 6.63573 6.65600 Beta virt. eigenvalues -- 6.67992 6.69583 6.71133 6.72939 6.74274 Beta virt. eigenvalues -- 6.76752 6.79324 6.81119 6.83722 6.90274 Beta virt. eigenvalues -- 6.91198 6.92686 6.93923 6.96227 6.96841 Beta virt. eigenvalues -- 7.01316 7.05142 7.07287 7.08310 7.11309 Beta virt. eigenvalues -- 7.14863 7.21501 7.23078 7.27051 7.28020 Beta virt. eigenvalues -- 7.30311 7.37664 7.39125 7.45682 7.49489 Beta virt. eigenvalues -- 7.54277 7.63966 7.74062 7.83421 7.85781 Beta virt. eigenvalues -- 8.02928 8.23713 8.38338 8.41705 13.82195 Beta virt. eigenvalues -- 15.24920 15.71334 16.10730 17.58511 17.81724 Beta virt. eigenvalues -- 18.11548 18.52946 18.63180 19.76290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.550830 0.349339 -0.047733 -0.047157 -0.059550 -0.118532 2 C 0.349339 7.062953 0.370343 0.561881 -0.908600 -0.064139 3 H -0.047733 0.370343 0.416993 -0.005141 -0.031958 0.017353 4 H -0.047157 0.561881 -0.005141 0.483978 -0.156782 0.028264 5 C -0.059550 -0.908600 -0.031958 -0.156782 6.997416 -0.692315 6 C -0.118532 -0.064139 0.017353 0.028264 -0.692315 7.273013 7 H -0.004151 0.026605 0.010185 0.001159 -0.069295 0.402027 8 H -0.001127 0.055384 -0.009303 0.010876 -0.055886 0.180594 9 C -0.008943 -0.055588 0.003851 0.005890 0.265442 -0.440717 10 H -0.015435 -0.025211 -0.003955 -0.001028 -0.001124 -0.056554 11 C 0.014482 0.017679 -0.001539 -0.000316 -0.073741 0.008938 12 H 0.001763 0.002384 -0.000170 -0.000288 -0.006122 -0.019892 13 H 0.000293 0.001612 -0.000369 0.000074 -0.005372 -0.004887 14 H 0.001444 0.002740 0.000046 0.000054 -0.006613 -0.001309 15 C 0.040681 -0.132035 -0.033470 -0.059179 -0.722961 0.139979 16 H 0.004578 -0.022111 -0.003770 -0.009024 -0.018317 -0.020077 17 H 0.003069 0.007359 -0.004430 -0.000984 -0.080463 -0.032693 18 H -0.001948 -0.022058 0.003389 -0.014886 -0.036803 0.000583 19 O 0.035897 0.065625 -0.003679 0.030936 -0.381157 0.108580 20 O -0.004428 0.018904 0.000944 -0.002421 -0.080048 -0.044309 21 O -0.021112 -0.037648 -0.002892 -0.003101 0.000116 0.023596 22 O 0.004451 -0.001484 -0.001080 -0.000096 0.013400 -0.022570 23 H 0.000068 -0.003508 -0.000164 -0.000097 0.008774 0.003219 7 8 9 10 11 12 1 H -0.004151 -0.001127 -0.008943 -0.015435 0.014482 0.001763 2 C 0.026605 0.055384 -0.055588 -0.025211 0.017679 0.002384 3 H 0.010185 -0.009303 0.003851 -0.003955 -0.001539 -0.000170 4 H 0.001159 0.010876 0.005890 -0.001028 -0.000316 -0.000288 5 C -0.069295 -0.055886 0.265442 -0.001124 -0.073741 -0.006122 6 C 0.402027 0.180594 -0.440717 -0.056554 0.008938 -0.019892 7 H 0.554747 -0.067078 -0.030153 0.000047 -0.015780 -0.009214 8 H -0.067078 0.614109 -0.055060 0.034048 -0.058312 -0.002696 9 C -0.030153 -0.055060 6.226688 0.326022 -0.567280 -0.018328 10 H 0.000047 0.034048 0.326022 0.682720 -0.182843 -0.010742 11 C -0.015780 -0.058312 -0.567280 -0.182843 6.737065 0.451619 12 H -0.009214 -0.002696 -0.018328 -0.010742 0.451619 0.366475 13 H -0.015158 0.004557 -0.030466 -0.009917 0.417330 0.009272 14 H 0.007429 -0.010139 -0.084920 -0.041562 0.467918 -0.004448 15 C -0.093073 -0.068296 -0.056501 -0.010432 -0.004891 0.001252 16 H -0.000754 -0.024371 0.005298 -0.000236 0.001430 0.000071 17 H -0.020995 -0.000914 0.001183 0.000800 0.000372 0.000354 18 H -0.007238 -0.003351 -0.001013 -0.001015 0.000503 0.000172 19 O 0.005222 0.003078 0.043985 0.006365 -0.000164 -0.000492 20 O -0.033015 0.018946 -0.021269 0.014340 0.009303 0.004992 21 O 0.000138 -0.009169 0.000921 0.006785 -0.022688 -0.003633 22 O -0.003324 -0.014889 -0.155795 0.035850 0.026912 0.004014 23 H 0.000475 -0.000567 0.004944 0.020897 -0.010696 -0.001545 13 14 15 16 17 18 1 H 0.000293 0.001444 0.040681 0.004578 0.003069 -0.001948 2 C 0.001612 0.002740 -0.132035 -0.022111 0.007359 -0.022058 3 H -0.000369 0.000046 -0.033470 -0.003770 -0.004430 0.003389 4 H 0.000074 0.000054 -0.059179 -0.009024 -0.000984 -0.014886 5 C -0.005372 -0.006613 -0.722961 -0.018317 -0.080463 -0.036803 6 C -0.004887 -0.001309 0.139979 -0.020077 -0.032693 0.000583 7 H -0.015158 0.007429 -0.093073 -0.000754 -0.020995 -0.007238 8 H 0.004557 -0.010139 -0.068296 -0.024371 -0.000914 -0.003351 9 C -0.030466 -0.084920 -0.056501 0.005298 0.001183 -0.001013 10 H -0.009917 -0.041562 -0.010432 -0.000236 0.000800 -0.001015 11 C 0.417330 0.467918 -0.004891 0.001430 0.000372 0.000503 12 H 0.009272 -0.004448 0.001252 0.000071 0.000354 0.000172 13 H 0.393356 -0.014620 -0.000013 0.000148 0.000232 0.000015 14 H -0.014620 0.408385 0.001369 0.000290 -0.000088 0.000044 15 C -0.000013 0.001369 7.209216 0.453197 0.477710 0.421151 16 H 0.000148 0.000290 0.453197 0.376757 0.009495 -0.001878 17 H 0.000232 -0.000088 0.477710 0.009495 0.375147 -0.014316 18 H 0.000015 0.000044 0.421151 -0.001878 -0.014316 0.424763 19 O 0.000804 -0.000060 0.005636 -0.006947 0.010594 -0.024717 20 O 0.001168 -0.000021 0.012188 -0.005413 0.008289 0.007994 21 O -0.003443 0.001044 -0.002418 0.000205 0.000851 -0.000445 22 O 0.006849 -0.026561 0.001965 0.000127 0.000096 -0.000062 23 H 0.000310 -0.000891 0.000442 0.000143 0.000032 -0.000122 19 20 21 22 23 1 H 0.035897 -0.004428 -0.021112 0.004451 0.000068 2 C 0.065625 0.018904 -0.037648 -0.001484 -0.003508 3 H -0.003679 0.000944 -0.002892 -0.001080 -0.000164 4 H 0.030936 -0.002421 -0.003101 -0.000096 -0.000097 5 C -0.381157 -0.080048 0.000116 0.013400 0.008774 6 C 0.108580 -0.044309 0.023596 -0.022570 0.003219 7 H 0.005222 -0.033015 0.000138 -0.003324 0.000475 8 H 0.003078 0.018946 -0.009169 -0.014889 -0.000567 9 C 0.043985 -0.021269 0.000921 -0.155795 0.004944 10 H 0.006365 0.014340 0.006785 0.035850 0.020897 11 C -0.000164 0.009303 -0.022688 0.026912 -0.010696 12 H -0.000492 0.004992 -0.003633 0.004014 -0.001545 13 H 0.000804 0.001168 -0.003443 0.006849 0.000310 14 H -0.000060 -0.000021 0.001044 -0.026561 -0.000891 15 C 0.005636 0.012188 -0.002418 0.001965 0.000442 16 H -0.006947 -0.005413 0.000205 0.000127 0.000143 17 H 0.010594 0.008289 0.000851 0.000096 0.000032 18 H -0.024717 0.007994 -0.000445 -0.000062 -0.000122 19 O 8.759793 -0.319884 -0.001994 0.000377 0.000191 20 O -0.319884 8.860716 0.002067 -0.000576 -0.000274 21 O -0.001994 0.002067 8.770634 -0.189440 0.012746 22 O 0.000377 -0.000576 -0.189440 8.465443 0.191987 23 H 0.000191 -0.000274 0.012746 0.191987 0.594824 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001205 -0.006456 0.005470 -0.004750 0.012677 -0.004617 2 C -0.006456 0.023526 -0.002716 0.007944 -0.022479 -0.006454 3 H 0.005470 -0.002716 -0.003479 -0.000465 0.004192 -0.002765 4 H -0.004750 0.007944 -0.000465 0.007054 -0.016567 0.002216 5 C 0.012677 -0.022479 0.004192 -0.016567 -0.027133 0.032814 6 C -0.004617 -0.006454 -0.002765 0.002216 0.032814 0.010515 7 H 0.000674 -0.004798 -0.000199 -0.000727 0.026857 -0.016463 8 H -0.003657 0.008644 -0.000129 0.002257 -0.051159 0.004964 9 C 0.002297 -0.000658 0.001570 -0.000592 0.002741 -0.000268 10 H -0.000554 0.001346 -0.000321 0.000116 -0.005747 0.004202 11 C -0.000872 -0.000476 -0.000072 0.000204 0.007185 -0.005977 12 H -0.000049 0.000157 0.000019 0.000011 -0.000395 0.000156 13 H -0.000052 -0.000039 0.000008 0.000006 0.000775 -0.000533 14 H -0.000051 -0.000029 -0.000038 0.000026 0.000427 -0.000986 15 C 0.002716 -0.002227 -0.001909 -0.000216 0.007730 0.010045 16 H 0.000021 -0.006638 -0.000089 -0.001186 0.012272 -0.005505 17 H 0.000136 0.003820 0.000013 0.000683 -0.007150 0.005378 18 H -0.000083 0.005100 -0.000041 0.001232 -0.014532 0.002010 19 O -0.001348 0.009764 0.001111 0.004568 0.014545 -0.018886 20 O -0.000754 0.000127 -0.000065 -0.000153 0.022937 -0.007333 21 O -0.000363 0.000143 0.000064 0.000009 0.000473 -0.001102 22 O 0.000295 -0.000317 0.000015 -0.000052 0.000178 -0.000324 23 H 0.000082 -0.000045 0.000019 -0.000058 -0.000092 0.000167 7 8 9 10 11 12 1 H 0.000674 -0.003657 0.002297 -0.000554 -0.000872 -0.000049 2 C -0.004798 0.008644 -0.000658 0.001346 -0.000476 0.000157 3 H -0.000199 -0.000129 0.001570 -0.000321 -0.000072 0.000019 4 H -0.000727 0.002257 -0.000592 0.000116 0.000204 0.000011 5 C 0.026857 -0.051159 0.002741 -0.005747 0.007185 -0.000395 6 C -0.016463 0.004964 -0.000268 0.004202 -0.005977 0.000156 7 H 0.018674 -0.035485 0.014304 -0.005370 0.000677 -0.000682 8 H -0.035485 0.091890 -0.033288 0.008126 0.000003 0.000999 9 C 0.014304 -0.033288 0.020730 -0.010325 0.003711 -0.000021 10 H -0.005370 0.008126 -0.010325 0.006574 -0.001155 0.001597 11 C 0.000677 0.000003 0.003711 -0.001155 -0.000667 -0.001227 12 H -0.000682 0.000999 -0.000021 0.001597 -0.001227 -0.000015 13 H -0.000087 0.000287 0.001224 0.000375 -0.001806 -0.000443 14 H -0.000469 0.000401 0.000372 -0.000284 0.000687 0.000170 15 C 0.001245 0.000487 -0.001463 0.001529 0.001700 0.000060 16 H 0.002160 -0.005014 0.001862 -0.000034 -0.000391 -0.000027 17 H -0.003001 0.004471 -0.001710 0.000179 0.000436 0.000064 18 H -0.001054 0.002072 -0.000588 0.000039 0.000189 0.000014 19 O 0.006961 -0.006697 0.013261 -0.009493 -0.000962 -0.001222 20 O -0.008502 0.007107 -0.007138 0.007490 -0.001250 0.001432 21 O -0.001000 0.003349 -0.001280 0.000349 -0.000685 0.000147 22 O 0.000192 -0.000521 0.000460 -0.000358 0.000166 -0.000093 23 H 0.000098 -0.000218 0.000016 -0.000064 0.000097 -0.000019 13 14 15 16 17 18 1 H -0.000052 -0.000051 0.002716 0.000021 0.000136 -0.000083 2 C -0.000039 -0.000029 -0.002227 -0.006638 0.003820 0.005100 3 H 0.000008 -0.000038 -0.001909 -0.000089 0.000013 -0.000041 4 H 0.000006 0.000026 -0.000216 -0.001186 0.000683 0.001232 5 C 0.000775 0.000427 0.007730 0.012272 -0.007150 -0.014532 6 C -0.000533 -0.000986 0.010045 -0.005505 0.005378 0.002010 7 H -0.000087 -0.000469 0.001245 0.002160 -0.003001 -0.001054 8 H 0.000287 0.000401 0.000487 -0.005014 0.004471 0.002072 9 C 0.001224 0.000372 -0.001463 0.001862 -0.001710 -0.000588 10 H 0.000375 -0.000284 0.001529 -0.000034 0.000179 0.000039 11 C -0.001806 0.000687 0.001700 -0.000391 0.000436 0.000189 12 H -0.000443 0.000170 0.000060 -0.000027 0.000064 0.000014 13 H 0.000391 0.000080 0.000113 -0.000012 0.000040 0.000003 14 H 0.000080 -0.000286 0.000117 -0.000032 0.000034 0.000016 15 C 0.000113 0.000117 0.002091 0.007490 -0.006536 0.001098 16 H -0.000012 -0.000032 0.007490 -0.000081 -0.000738 -0.003960 17 H 0.000040 0.000034 -0.006536 -0.000738 0.001270 0.001202 18 H 0.000003 0.000016 0.001098 -0.003960 0.001202 0.005995 19 O -0.000139 -0.000146 -0.021136 -0.001946 0.002609 0.005238 20 O -0.000067 0.000084 -0.005671 0.002466 -0.005366 -0.003834 21 O -0.000020 -0.000289 0.000714 -0.000126 0.000082 0.000060 22 O 0.000016 0.000169 -0.000085 0.000012 -0.000019 -0.000005 23 H 0.000007 0.000020 -0.000055 0.000029 -0.000019 -0.000011 19 20 21 22 23 1 H -0.001348 -0.000754 -0.000363 0.000295 0.000082 2 C 0.009764 0.000127 0.000143 -0.000317 -0.000045 3 H 0.001111 -0.000065 0.000064 0.000015 0.000019 4 H 0.004568 -0.000153 0.000009 -0.000052 -0.000058 5 C 0.014545 0.022937 0.000473 0.000178 -0.000092 6 C -0.018886 -0.007333 -0.001102 -0.000324 0.000167 7 H 0.006961 -0.008502 -0.001000 0.000192 0.000098 8 H -0.006697 0.007107 0.003349 -0.000521 -0.000218 9 C 0.013261 -0.007138 -0.001280 0.000460 0.000016 10 H -0.009493 0.007490 0.000349 -0.000358 -0.000064 11 C -0.000962 -0.001250 -0.000685 0.000166 0.000097 12 H -0.001222 0.001432 0.000147 -0.000093 -0.000019 13 H -0.000139 -0.000067 -0.000020 0.000016 0.000007 14 H -0.000146 0.000084 -0.000289 0.000169 0.000020 15 C -0.021136 -0.005671 0.000714 -0.000085 -0.000055 16 H -0.001946 0.002466 -0.000126 0.000012 0.000029 17 H 0.002609 -0.005366 0.000082 -0.000019 -0.000019 18 H 0.005238 -0.003834 0.000060 -0.000005 -0.000011 19 O 0.475836 -0.178827 -0.000685 0.000319 0.000134 20 O -0.178827 0.882751 0.000045 -0.000079 -0.000036 21 O -0.000685 0.000045 0.000535 0.000015 0.000043 22 O 0.000319 -0.000079 0.000015 -0.000061 -0.000057 23 H 0.000134 -0.000036 0.000043 -0.000057 0.000032 Mulliken charges and spin densities: 1 2 1 H 0.323224 -0.000442 2 C -1.270425 0.007239 3 H 0.326552 0.000193 4 H 0.177389 0.001561 5 C 2.101958 0.000550 6 C -0.668149 0.001255 7 H 0.361194 -0.005996 8 H 0.459566 -0.001113 9 C 0.641810 0.005216 10 H 0.232182 -0.001779 11 C -1.215301 -0.000485 12 H 0.235202 0.000635 13 H 0.248226 0.000126 14 H 0.300468 -0.000008 15 C -1.581516 -0.002163 16 H 0.261161 0.000536 17 H 0.259303 -0.004121 18 H 0.271239 0.000160 19 O -0.337990 0.292859 20 O -0.448193 0.705363 21 O -0.521120 0.000478 22 O -0.335593 -0.000133 23 H 0.178814 0.000071 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.443260 0.008550 5 C 2.101958 0.000550 6 C 0.152610 -0.005854 9 C 0.873991 0.003436 11 C -0.431404 0.000268 15 C -0.789812 -0.005589 19 O -0.337990 0.292859 20 O -0.448193 0.705363 21 O -0.521120 0.000478 22 O -0.156779 -0.000061 Electronic spatial extent (au): = 1716.9990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3459 Y= -1.6848 Z= 0.7087 Tot= 1.8602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6094 YY= -59.7332 ZZ= -60.6479 XY= -4.2200 XZ= 6.8362 YZ= 4.4083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9459 YY= 2.9303 ZZ= 2.0156 XY= -4.2200 XZ= 6.8362 YZ= 4.4083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2512 YYY= -8.0287 ZZZ= -5.6424 XYY= -10.6936 XXY= -8.4318 XXZ= -4.4775 XZZ= -9.7105 YZZ= -6.2749 YYZ= -4.7713 XYZ= -3.5902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1399.7843 YYYY= -525.5725 ZZZZ= -274.6291 XXXY= 7.1926 XXXZ= 22.0828 YYYX= 33.1596 YYYZ= 6.1901 ZZZX= 5.5344 ZZZY= 1.1293 XXYY= -303.8615 XXZZ= -265.6560 YYZZ= -130.7303 XXYZ= 27.9144 YYXZ= 16.3205 ZZXY= 13.1986 N-N= 6.032368118903D+02 E-N=-2.464333812470D+03 KE= 5.340879135564D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.49127 -0.17530 -0.16387 2 C(13) -0.00103 -1.16106 -0.41429 -0.38729 3 H(1) -0.00047 -2.10883 -0.75248 -0.70343 4 H(1) -0.00007 -0.31661 -0.11297 -0.10561 5 C(13) -0.00930 -10.45066 -3.72905 -3.48596 6 C(13) 0.00248 2.78872 0.99509 0.93022 7 H(1) -0.00020 -0.89772 -0.32033 -0.29945 8 H(1) -0.00042 -1.87656 -0.66960 -0.62595 9 C(13) -0.00035 -0.39035 -0.13929 -0.13021 10 H(1) -0.00003 -0.13039 -0.04653 -0.04349 11 C(13) -0.00002 -0.02095 -0.00748 -0.00699 12 H(1) 0.00001 0.05974 0.02132 0.01993 13 H(1) 0.00009 0.38103 0.13596 0.12710 14 H(1) 0.00004 0.16647 0.05940 0.05553 15 C(13) 0.00295 3.31940 1.18444 1.10723 16 H(1) -0.00038 -1.68020 -0.59954 -0.56045 17 H(1) -0.00011 -0.49576 -0.17690 -0.16537 18 H(1) -0.00024 -1.06026 -0.37833 -0.35366 19 O(17) 0.03982 -24.13788 -8.61299 -8.05153 20 O(17) 0.04000 -24.24866 -8.65253 -8.08848 21 O(17) -0.00001 0.00878 0.00313 0.00293 22 O(17) -0.00005 0.03268 0.01166 0.01090 23 H(1) 0.00000 0.01368 0.00488 0.00456 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000507 0.005267 -0.004760 2 Atom -0.002402 0.006568 -0.004166 3 Atom -0.001425 0.002791 -0.001366 4 Atom -0.004346 0.008691 -0.004345 5 Atom -0.006007 0.001419 0.004588 6 Atom -0.001341 -0.000636 0.001977 7 Atom -0.000830 -0.006953 0.007783 8 Atom -0.001154 -0.001913 0.003067 9 Atom 0.005723 -0.003532 -0.002190 10 Atom 0.011136 -0.004993 -0.006144 11 Atom 0.002972 -0.001714 -0.001258 12 Atom 0.003484 -0.001447 -0.002037 13 Atom 0.001496 -0.001252 -0.000244 14 Atom 0.002234 -0.001113 -0.001122 15 Atom -0.002769 -0.007616 0.010384 16 Atom -0.003089 -0.000412 0.003501 17 Atom -0.006431 -0.004339 0.010770 18 Atom -0.000572 0.000935 -0.000363 19 Atom 1.380271 -0.623130 -0.757141 20 Atom 2.512767 -1.108866 -1.403901 21 Atom 0.002444 -0.001346 -0.001098 22 Atom 0.001585 -0.000547 -0.001038 23 Atom 0.001337 -0.000317 -0.001019 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006229 0.000017 -0.000014 2 Atom 0.003833 -0.001147 -0.004227 3 Atom 0.002028 -0.000954 -0.002534 4 Atom 0.000444 -0.000001 -0.001330 5 Atom 0.004495 -0.004567 -0.010136 6 Atom -0.006187 -0.015460 0.005976 7 Atom 0.000559 -0.011562 0.000912 8 Atom 0.001244 -0.004012 -0.002485 9 Atom 0.001640 -0.003463 -0.000577 10 Atom 0.002159 0.000068 0.000241 11 Atom -0.000800 -0.001835 0.000005 12 Atom -0.002414 -0.001999 0.000788 13 Atom -0.000447 -0.001760 0.000300 14 Atom -0.000377 -0.000604 0.000076 15 Atom 0.002326 0.015161 -0.003877 16 Atom 0.000187 0.000593 -0.004379 17 Atom -0.001103 0.006116 -0.005029 18 Atom -0.005469 0.004683 -0.005636 19 Atom -0.713766 0.280544 -0.129455 20 Atom -1.289678 0.532874 -0.174533 21 Atom 0.001834 -0.001807 -0.000506 22 Atom 0.000916 -0.000488 -0.000096 23 Atom 0.001273 0.000086 0.000050 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.541 -0.907 -0.847 -0.0663 0.0426 0.9969 1 H(1) Bbb -0.0045 -2.392 -0.854 -0.798 0.8402 -0.5366 0.0788 Bcc 0.0092 4.933 1.760 1.645 0.5383 0.8428 -0.0002 Baa -0.0056 -0.757 -0.270 -0.253 -0.0821 0.3489 0.9336 2 C(13) Bbb -0.0037 -0.502 -0.179 -0.168 0.9435 -0.2747 0.1856 Bcc 0.0094 1.260 0.450 0.420 0.3212 0.8960 -0.3066 Baa -0.0026 -1.368 -0.488 -0.456 -0.0145 0.4322 0.9017 3 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 0.9407 -0.2997 0.1588 Bcc 0.0048 2.559 0.913 0.854 0.3389 0.8505 -0.4022 Baa -0.0045 -2.398 -0.855 -0.800 -0.3145 0.1057 0.9433 4 H(1) Bbb -0.0043 -2.319 -0.828 -0.774 0.9486 -0.0001 0.3163 Bcc 0.0088 4.717 1.683 1.573 0.0335 0.9944 -0.1003 Baa -0.0081 -1.092 -0.390 -0.364 0.8630 -0.4977 -0.0867 5 C(13) Bbb -0.0071 -0.946 -0.338 -0.316 0.4146 0.5994 0.6847 Bcc 0.0152 2.039 0.727 0.680 -0.2888 -0.6269 0.7236 Baa -0.0153 -2.048 -0.731 -0.683 0.7520 0.0496 0.6573 6 C(13) Bbb -0.0043 -0.572 -0.204 -0.191 0.2238 0.9187 -0.3254 Bcc 0.0195 2.620 0.935 0.874 -0.6200 0.3918 0.6798 Baa -0.0093 -4.949 -1.766 -1.651 0.7526 -0.3896 0.5309 7 H(1) Bbb -0.0065 -3.493 -1.246 -1.165 0.3301 0.9208 0.2078 Bcc 0.0158 8.442 3.012 2.816 -0.5698 0.0189 0.8216 Baa -0.0036 -1.938 -0.691 -0.646 0.7900 0.2424 0.5631 8 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 -0.3756 0.9173 0.1321 Bcc 0.0064 3.421 1.221 1.141 -0.4845 -0.3159 0.8158 Baa -0.0038 -0.512 -0.183 -0.171 -0.1866 0.9812 -0.0492 9 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 0.3326 0.1102 0.9366 Bcc 0.0073 0.980 0.350 0.327 0.9244 0.1584 -0.3469 Baa -0.0062 -3.309 -1.181 -1.104 0.0262 -0.2405 0.9703 10 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 -0.1280 0.9618 0.2419 Bcc 0.0114 6.094 2.174 2.033 0.9914 0.1305 0.0056 Baa -0.0022 -0.290 -0.103 -0.097 0.3485 0.6166 0.7060 11 C(13) Bbb -0.0016 -0.215 -0.077 -0.072 -0.1137 0.7754 -0.6211 Bcc 0.0038 0.505 0.180 0.168 0.9304 -0.1362 -0.3403 Baa -0.0027 -1.432 -0.511 -0.478 0.3017 -0.0183 0.9532 12 H(1) Bbb -0.0024 -1.296 -0.463 -0.432 0.3493 0.9324 -0.0927 Bcc 0.0051 2.729 0.974 0.910 0.8871 -0.3609 -0.2877 Baa -0.0014 -0.721 -0.257 -0.240 0.3541 -0.5929 0.7233 13 H(1) Bbb -0.0013 -0.700 -0.250 -0.233 0.4088 0.7937 0.4505 Bcc 0.0027 1.421 0.507 0.474 0.8412 -0.1361 -0.5234 Baa -0.0012 -0.656 -0.234 -0.219 0.1565 -0.1320 0.9788 14 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 0.1297 0.9852 0.1121 Bcc 0.0024 1.271 0.454 0.424 0.9791 -0.1095 -0.1713 Baa -0.0150 -2.013 -0.718 -0.671 0.7143 -0.4884 -0.5013 15 C(13) Bbb -0.0055 -0.735 -0.262 -0.245 0.4452 0.8697 -0.2129 Bcc 0.0205 2.747 0.980 0.916 0.5400 -0.0711 0.8387 Baa -0.0037 -1.954 -0.697 -0.652 0.6509 -0.6225 -0.4344 16 H(1) Bbb -0.0027 -1.438 -0.513 -0.480 0.7580 0.5646 0.3266 Bcc 0.0064 3.392 1.210 1.131 0.0420 -0.5419 0.8394 Baa -0.0085 -4.515 -1.611 -1.506 0.9270 -0.1636 -0.3375 17 H(1) Bbb -0.0057 -3.032 -1.082 -1.011 0.2407 0.9496 0.2008 Bcc 0.0141 7.547 2.693 2.517 0.2877 -0.2674 0.9196 Baa -0.0054 -2.908 -1.038 -0.970 0.3828 0.7737 0.5049 18 H(1) Bbb -0.0051 -2.748 -0.980 -0.916 0.7483 0.0608 -0.6605 Bcc 0.0106 5.655 2.018 1.886 -0.5417 0.6307 -0.5557 Baa -0.8704 62.983 22.474 21.009 0.2190 0.8667 0.4481 19 O(17) Bbb -0.7772 56.241 20.068 18.760 -0.2459 -0.3954 0.8850 Bcc 1.6477 -119.224 -42.542 -39.769 0.9442 -0.3040 0.1265 Baa -1.5215 110.096 39.285 36.724 0.2933 0.9523 0.0844 20 O(17) Bbb -1.4750 106.731 38.084 35.602 -0.1459 -0.0426 0.9884 Bcc 2.9965 -216.827 -77.369 -72.326 0.9448 -0.3022 0.1264 Baa -0.0022 0.158 0.056 0.053 -0.4716 0.7739 -0.4228 21 O(17) Bbb -0.0017 0.123 0.044 0.041 0.1279 0.5344 0.8355 Bcc 0.0039 -0.281 -0.100 -0.094 0.8725 0.3399 -0.3510 Baa -0.0011 0.083 0.029 0.028 0.2434 -0.2218 0.9442 22 O(17) Bbb -0.0009 0.062 0.022 0.021 -0.2848 0.9142 0.2881 Bcc 0.0020 -0.145 -0.052 -0.048 0.9272 0.3391 -0.1594 Baa -0.0010 -0.546 -0.195 -0.182 0.0558 -0.1702 0.9838 23 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 -0.4747 0.8623 0.1761 Bcc 0.0020 1.084 0.387 0.361 0.8784 0.4769 0.0327 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.1043728 521,1.7558286061,1.0567230309\C,0.8919048119,1.7905286631,0.3067088491 \H,0.5309792025,2.380374748,-0.5337125411\H,1.7624836683,2.2835100734, 0.7378494622\C,1.2598635251,0.3974883672,-0.1673542429\C,0.1163729592, -0.3762678019,-0.8181799919\H,0.4730079397,-1.3886911372,-1.0052852893 \H,-0.0928647368,0.0704404553,-1.7925718151\C,-1.1896475624,-0.4577591 433,-0.0367201519\H,-0.9886503752,-0.4693906712,1.0391728375\C,-2.0107 940493,-1.6741206483,-0.4193583669\H,-1.4909011205,-2.582989795,-0.116 348758\H,-2.1660659478,-1.7026133994,-1.4986681744\H,-2.9803758543,-1. 6494385203,0.0730042633\C,2.4815404677,0.4125962881,-1.0696967451\H,2. 2564304044,0.9742004024,-1.9758922533\H,2.7669702683,-0.6001052887,-1. 3479770123\H,3.3220455578,0.8899552665,-0.5671755298\O,1.6299907293,-0 .2897456458,1.0953548554\O,1.9954617663,-1.522753743,0.9250655735\O,-1 .88036007,0.753728068,-0.3511795647\O,-3.0211272392,0.8542671483,0.493 9371739\H,-2.7444621971,1.5428227077,1.1069943909\\Version=EM64L-G09Re vD.01\State=2-A\HF=-537.1862003\S2=0.754648\S2-1=0.\S2A=0.750014\RMSD= 2.135e-09\RMSF=1.068e-05\Dipole=0.141861,0.6606311,-0.2811472\Quadrupo le=-3.5763004,2.1718407,1.4044597,3.128468,-5.1082931,3.3245328\PG=C01 [X(C6H13O4)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 4 days 4 hours 20 minutes 19.4 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 22:51:56 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-p007.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.1043728521,1.7558286061,1.0567230309 C,0,0.8919048119,1.7905286631,0.3067088491 H,0,0.5309792025,2.380374748,-0.5337125411 H,0,1.7624836683,2.2835100734,0.7378494622 C,0,1.2598635251,0.3974883672,-0.1673542429 C,0,0.1163729592,-0.3762678019,-0.8181799919 H,0,0.4730079397,-1.3886911372,-1.0052852893 H,0,-0.0928647368,0.0704404553,-1.7925718151 C,0,-1.1896475624,-0.4577591433,-0.0367201519 H,0,-0.9886503752,-0.4693906712,1.0391728375 C,0,-2.0107940493,-1.6741206483,-0.4193583669 H,0,-1.4909011205,-2.582989795,-0.116348758 H,0,-2.1660659478,-1.7026133994,-1.4986681744 H,0,-2.9803758543,-1.6494385203,0.0730042633 C,0,2.4815404677,0.4125962881,-1.0696967451 H,0,2.2564304044,0.9742004024,-1.9758922533 H,0,2.7669702683,-0.6001052887,-1.3479770123 H,0,3.3220455578,0.8899552665,-0.5671755298 O,0,1.6299907293,-0.2897456458,1.0953548554 O,0,1.9954617663,-1.522753743,0.9250655735 O,0,-1.88036007,0.753728068,-0.3511795647 O,0,-3.0211272392,0.8542671483,0.4939371739 H,0,-2.7444621971,1.5428227077,1.1069943909 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5168 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5264 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5189 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4845 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5241 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0946 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5167 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4296 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.09 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2973 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4233 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9625 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0312 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6646 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2061 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9877 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.685 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2079 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.6508 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.8183 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.6976 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.7506 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.3483 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 108.0227 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.3997 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4574 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.771 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8314 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5925 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.3695 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.3155 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.1766 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 104.8283 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.809 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 108.2971 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.258 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.8983 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.3439 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5007 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.7338 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.5568 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7596 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.4533 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7075 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.5409 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7311 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.492 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8644 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4906 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.452 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.4401 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.6469 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -172.223 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -56.6396 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -58.788 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 68.3421 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -176.0745 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -178.7821 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -51.652 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 63.9314 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -173.506 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 71.3755 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -51.3427 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 58.8198 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -56.2986 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -179.0168 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -59.4896 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -174.6081 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 62.6737 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -63.7383 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.42 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.7048 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.4681 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.3736 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.0888 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -176.0247 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 64.1335 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -56.5817 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -179.6177 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 58.7026 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -61.3268 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -32.3057 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -155.067 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 84.0737 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 89.234 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -33.5273 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -154.3867 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -155.0694 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 82.1694 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -38.69 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 66.2952 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -53.6054 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -173.9247 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -56.752 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -176.6525 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 63.0281 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -176.6319 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 63.4675 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -56.8518 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -171.3125 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -53.5496 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 67.2231 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 106.5262 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 0.104373 1.755829 1.056723 2 6 0 0.891905 1.790529 0.306709 3 1 0 0.530979 2.380375 -0.533713 4 1 0 1.762484 2.283510 0.737849 5 6 0 1.259864 0.397488 -0.167354 6 6 0 0.116373 -0.376268 -0.818180 7 1 0 0.473008 -1.388691 -1.005285 8 1 0 -0.092865 0.070440 -1.792572 9 6 0 -1.189648 -0.457759 -0.036720 10 1 0 -0.988650 -0.469391 1.039173 11 6 0 -2.010794 -1.674121 -0.419358 12 1 0 -1.490901 -2.582990 -0.116349 13 1 0 -2.166066 -1.702613 -1.498668 14 1 0 -2.980376 -1.649439 0.073004 15 6 0 2.481540 0.412596 -1.069697 16 1 0 2.256430 0.974200 -1.975892 17 1 0 2.766970 -0.600105 -1.347977 18 1 0 3.322046 0.889955 -0.567176 19 8 0 1.629991 -0.289746 1.095355 20 8 0 1.995462 -1.522754 0.925066 21 8 0 -1.880360 0.753728 -0.351180 22 8 0 -3.021127 0.854267 0.493937 23 1 0 -2.744462 1.542823 1.106994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088086 0.000000 3 H 1.761118 1.088345 0.000000 4 H 1.769028 1.089413 1.772810 0.000000 5 C 2.163010 1.516803 2.144138 2.151534 0.000000 6 C 2.839232 2.561607 2.802124 3.493612 1.526382 7 H 3.778330 3.464714 3.798894 4.264543 2.124078 8 H 3.316311 2.887119 2.703646 3.839665 2.139665 9 C 2.787486 3.083116 3.355974 4.102389 2.597810 10 H 2.479235 3.029889 3.592270 3.903588 2.694996 11 C 4.291538 4.577841 4.786713 5.589239 3.879726 12 H 4.769312 4.998440 5.375610 5.915825 4.056175 13 H 4.862688 4.981226 4.987583 6.026997 4.233180 14 H 4.698853 5.184838 5.379323 6.197162 4.714585 15 C 3.460760 2.513987 2.822077 2.698997 1.518863 16 H 3.799875 2.781832 2.652243 3.053305 2.143957 17 H 4.292136 3.459622 3.813915 3.697959 2.158804 18 H 3.706778 2.735012 3.164257 2.465222 2.157539 19 O 2.552132 2.343987 3.315302 2.601348 1.484493 20 O 3.787170 3.546554 4.416690 3.817980 2.328479 21 O 2.631646 3.032033 2.914422 4.098357 3.165707 22 O 3.301256 4.027836 4.000316 4.998516 4.355782 23 H 2.857229 3.731619 3.757916 4.582297 4.355500 6 7 8 9 10 6 C 0.000000 7 H 1.089586 0.000000 8 H 1.092139 1.751884 0.000000 9 C 1.524142 2.137563 2.136573 0.000000 10 H 2.163217 2.676073 3.018713 1.094569 0.000000 11 C 2.523553 2.567889 2.933882 1.516651 2.150224 12 H 2.818780 2.464446 3.435829 2.147952 2.460648 13 H 2.726130 2.703088 2.743768 2.154146 3.057414 14 H 3.464827 3.627197 3.843966 2.153798 2.508578 15 C 2.505910 2.698701 2.695771 3.911800 4.155413 16 H 2.782788 3.115434 2.523802 4.205514 4.658876 17 H 2.712278 2.449810 2.970850 4.170669 4.451995 18 H 3.455816 3.674396 3.719518 4.738469 4.796903 19 O 2.441340 2.637988 3.382024 3.043055 2.625397 20 O 2.807901 2.462132 3.779541 3.493446 3.166626 21 O 2.341351 3.249024 2.395753 1.429570 2.055297 22 O 3.616597 4.414466 3.797003 2.314590 2.486024 23 H 3.946338 4.838141 4.195994 2.779903 2.671419 11 12 13 14 15 11 C 0.000000 12 H 1.090021 0.000000 13 H 1.090794 1.772489 0.000000 14 H 1.087713 1.768024 1.770899 0.000000 15 C 4.995838 5.065837 5.124293 5.948973 0.000000 16 H 5.257909 5.491266 5.191488 6.205288 1.089616 17 H 4.984263 4.855740 5.056983 6.012676 1.088336 18 H 5.919080 5.952230 6.140721 6.824871 1.089426 19 O 4.179254 4.057975 4.809906 4.914209 2.430199 20 O 4.228531 3.789904 4.819248 5.049853 2.821512 21 O 2.432306 3.367567 2.726164 2.676785 4.433826 22 O 2.871868 3.811663 3.352498 2.539171 5.737541 23 H 3.635484 4.482222 4.202008 3.363826 5.772911 16 17 18 19 20 16 H 0.000000 17 H 1.770132 0.000000 18 H 1.768365 1.771451 0.000000 19 O 3.379726 2.712732 2.649293 0.000000 20 O 3.836462 2.571620 3.131736 1.297257 0.000000 21 O 4.449869 4.942079 5.208669 3.937494 4.672597 22 O 5.828126 6.245792 6.431413 4.827356 5.567968 23 H 5.902241 6.402727 6.327053 4.742814 5.647808 21 22 23 21 O 0.000000 22 O 1.423264 0.000000 23 H 1.869656 0.962544 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 0.102109 -1.746096 -1.073724 2 6 0 0.884806 -1.789259 -0.319103 3 1 0 0.515124 -2.380893 0.516240 4 1 0 1.754962 -2.285532 -0.747312 5 6 0 1.258411 -0.400810 0.163928 6 6 0 0.115734 0.376859 0.811512 7 1 0 0.477433 1.386151 1.005683 8 1 0 -0.102206 -0.073221 1.782438 9 6 0 -1.184952 0.470165 0.022513 10 1 0 -0.977305 0.485721 -1.052066 11 6 0 -2.000934 1.689724 0.406023 12 1 0 -1.473620 2.596809 0.110588 13 1 0 -2.162633 1.713992 1.484492 14 1 0 -2.967617 1.673394 -0.092351 15 6 0 2.474425 -0.427794 1.073612 16 1 0 2.240324 -0.992342 1.975692 17 1 0 2.764364 0.581778 1.358523 18 1 0 3.315041 -0.907916 0.573917 19 8 0 1.640478 0.290180 -1.093163 20 8 0 2.012471 1.520076 -0.914686 21 8 0 -1.885010 -0.738529 0.326893 22 8 0 -3.021178 -0.827963 -0.525634 23 1 0 -2.745002 -1.515262 -1.140319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044831 0.8276368 0.7195669 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 603.2524762959 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 = 603.2368118903 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p007.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) = -537.186200320 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 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 0.12848941D+03 **** Warning!!: The largest beta MO coefficient is 0.13137282D+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= 7.22D+01 1.32D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.14D+01 4.49D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.94D-01 1.16D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.29D-02 1.17D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.65D-04 1.26D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.58D-06 9.92D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.52D-08 6.44D-06. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-10 7.41D-07. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.66D-12 7.57D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.32D-14 1.06D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.98D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 72 vectors. Isotropic polarizability for W= 0.000000 94.43 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 -- -19.37033 -19.32134 -19.31616 -19.31435 -10.36785 Alpha occ. eigenvalues -- -10.34798 -10.29917 -10.29003 -10.28912 -10.27566 Alpha occ. eigenvalues -- -1.30690 -1.24080 -1.02734 -0.99510 -0.89448 Alpha occ. eigenvalues -- -0.86165 -0.80889 -0.80107 -0.70680 -0.67569 Alpha occ. eigenvalues -- -0.63004 -0.61206 -0.60494 -0.58918 -0.57897 Alpha occ. eigenvalues -- -0.55286 -0.53690 -0.50979 -0.50087 -0.49566 Alpha occ. eigenvalues -- -0.48583 -0.48426 -0.47286 -0.46967 -0.45161 Alpha occ. eigenvalues -- -0.43360 -0.42102 -0.39149 -0.36458 -0.36318 Alpha occ. eigenvalues -- -0.36075 Alpha virt. eigenvalues -- 0.02794 0.03251 0.03692 0.04395 0.04909 Alpha virt. eigenvalues -- 0.05305 0.05703 0.05851 0.06881 0.07264 Alpha virt. eigenvalues -- 0.07752 0.08156 0.09222 0.09826 0.10051 Alpha virt. eigenvalues -- 0.10817 0.11144 0.11543 0.12182 0.12426 Alpha virt. eigenvalues -- 0.12637 0.12705 0.13160 0.13689 0.14101 Alpha virt. eigenvalues -- 0.14529 0.14921 0.15089 0.15272 0.16370 Alpha virt. eigenvalues -- 0.16634 0.17136 0.17683 0.18098 0.18296 Alpha virt. eigenvalues -- 0.18988 0.19634 0.19924 0.20497 0.20670 Alpha virt. eigenvalues -- 0.21007 0.21817 0.22291 0.22537 0.23029 Alpha virt. eigenvalues -- 0.23252 0.23762 0.24453 0.24556 0.25201 Alpha virt. eigenvalues -- 0.25678 0.25892 0.26714 0.27295 0.27658 Alpha virt. eigenvalues -- 0.28009 0.28636 0.28744 0.29081 0.29221 Alpha virt. eigenvalues -- 0.30144 0.30324 0.30904 0.31735 0.32084 Alpha virt. eigenvalues -- 0.32657 0.33610 0.33856 0.34231 0.34834 Alpha virt. eigenvalues -- 0.35228 0.35319 0.35613 0.36226 0.36536 Alpha virt. eigenvalues -- 0.36879 0.37354 0.38214 0.38434 0.38688 Alpha virt. eigenvalues -- 0.39156 0.39629 0.40067 0.40433 0.40637 Alpha virt. eigenvalues -- 0.40859 0.41104 0.41757 0.42119 0.42758 Alpha virt. eigenvalues -- 0.43064 0.43314 0.43710 0.44195 0.44447 Alpha virt. eigenvalues -- 0.45095 0.45611 0.45744 0.46290 0.46804 Alpha virt. eigenvalues -- 0.47080 0.48144 0.48523 0.48844 0.49221 Alpha virt. eigenvalues -- 0.49649 0.50310 0.50567 0.50705 0.51197 Alpha virt. eigenvalues -- 0.51518 0.51985 0.52379 0.53686 0.53811 Alpha virt. eigenvalues -- 0.54040 0.54854 0.55273 0.55615 0.56619 Alpha virt. eigenvalues -- 0.56782 0.57211 0.57967 0.58473 0.58706 Alpha virt. eigenvalues -- 0.59685 0.60218 0.60710 0.61310 0.61443 Alpha virt. eigenvalues -- 0.62216 0.62743 0.63090 0.63711 0.64619 Alpha virt. eigenvalues -- 0.64934 0.65623 0.66250 0.67473 0.68361 Alpha virt. eigenvalues -- 0.68667 0.69708 0.70023 0.70422 0.71559 Alpha virt. eigenvalues -- 0.72439 0.72772 0.73705 0.74050 0.74228 Alpha virt. eigenvalues -- 0.74489 0.75639 0.76186 0.76508 0.77195 Alpha virt. eigenvalues -- 0.77905 0.78813 0.79298 0.79871 0.80507 Alpha virt. eigenvalues -- 0.80699 0.81180 0.82107 0.82676 0.83337 Alpha virt. eigenvalues -- 0.84019 0.84214 0.84611 0.84874 0.85353 Alpha virt. eigenvalues -- 0.86771 0.86921 0.87694 0.88096 0.88833 Alpha virt. eigenvalues -- 0.89469 0.89781 0.90101 0.90988 0.91355 Alpha virt. eigenvalues -- 0.91800 0.91956 0.92655 0.92917 0.94305 Alpha virt. eigenvalues -- 0.94469 0.95766 0.95865 0.96114 0.96346 Alpha virt. eigenvalues -- 0.96938 0.97476 0.98136 0.98799 0.99482 Alpha virt. eigenvalues -- 0.99693 1.00885 1.01237 1.01403 1.01728 Alpha virt. eigenvalues -- 1.02814 1.03804 1.03961 1.04523 1.05372 Alpha virt. eigenvalues -- 1.06382 1.06659 1.06827 1.07687 1.08056 Alpha virt. eigenvalues -- 1.08516 1.09227 1.09705 1.10324 1.10803 Alpha virt. eigenvalues -- 1.11312 1.11993 1.12779 1.13679 1.14257 Alpha virt. eigenvalues -- 1.14618 1.15383 1.16358 1.16979 1.17469 Alpha virt. eigenvalues -- 1.18174 1.19206 1.19786 1.20219 1.20538 Alpha virt. eigenvalues -- 1.20771 1.21278 1.22207 1.23657 1.23946 Alpha virt. eigenvalues -- 1.24503 1.25928 1.25987 1.26656 1.27960 Alpha virt. eigenvalues -- 1.28933 1.29625 1.30468 1.30784 1.31620 Alpha virt. eigenvalues -- 1.32068 1.32972 1.33622 1.34000 1.34880 Alpha virt. eigenvalues -- 1.35797 1.36165 1.36430 1.37346 1.38243 Alpha virt. eigenvalues -- 1.39239 1.40115 1.40302 1.41421 1.42064 Alpha virt. eigenvalues -- 1.42845 1.43205 1.44275 1.44453 1.45908 Alpha virt. eigenvalues -- 1.46398 1.47203 1.47780 1.48182 1.49072 Alpha virt. eigenvalues -- 1.50051 1.50709 1.51289 1.52081 1.53015 Alpha virt. eigenvalues -- 1.53748 1.54077 1.55007 1.55065 1.56078 Alpha virt. eigenvalues -- 1.56240 1.57178 1.57425 1.58174 1.58589 Alpha virt. eigenvalues -- 1.59032 1.59374 1.60395 1.60894 1.61407 Alpha virt. eigenvalues -- 1.61874 1.62611 1.63225 1.64002 1.65041 Alpha virt. eigenvalues -- 1.66070 1.66544 1.66696 1.67235 1.68174 Alpha virt. eigenvalues -- 1.68880 1.70133 1.70650 1.71600 1.71721 Alpha virt. eigenvalues -- 1.71884 1.72540 1.72849 1.73877 1.75549 Alpha virt. eigenvalues -- 1.75673 1.76525 1.76952 1.77115 1.78254 Alpha virt. eigenvalues -- 1.79067 1.79750 1.80273 1.81581 1.82186 Alpha virt. eigenvalues -- 1.82791 1.83180 1.84462 1.85140 1.86069 Alpha virt. eigenvalues -- 1.86693 1.87789 1.88045 1.89232 1.90112 Alpha virt. eigenvalues -- 1.91328 1.92669 1.93634 1.93753 1.95065 Alpha virt. eigenvalues -- 1.95578 1.95841 1.97124 1.98287 1.98994 Alpha virt. eigenvalues -- 1.99553 1.99650 2.00299 2.02307 2.03173 Alpha virt. eigenvalues -- 2.04033 2.05938 2.06344 2.07572 2.07629 Alpha virt. eigenvalues -- 2.08017 2.08401 2.09429 2.10332 2.11943 Alpha virt. eigenvalues -- 2.12189 2.13423 2.14596 2.14904 2.15714 Alpha virt. eigenvalues -- 2.16839 2.17282 2.18207 2.19457 2.20134 Alpha virt. eigenvalues -- 2.20875 2.21260 2.23323 2.24589 2.25132 Alpha virt. eigenvalues -- 2.25346 2.26444 2.27687 2.28162 2.28672 Alpha virt. eigenvalues -- 2.30260 2.30910 2.32539 2.32917 2.33085 Alpha virt. eigenvalues -- 2.34245 2.35158 2.36157 2.37730 2.38447 Alpha virt. eigenvalues -- 2.40535 2.40994 2.42815 2.43670 2.44636 Alpha virt. eigenvalues -- 2.45439 2.46745 2.47672 2.48600 2.50306 Alpha virt. eigenvalues -- 2.53062 2.53561 2.54655 2.55601 2.56769 Alpha virt. eigenvalues -- 2.57288 2.59090 2.61783 2.63300 2.64788 Alpha virt. eigenvalues -- 2.66279 2.67562 2.68837 2.70313 2.71270 Alpha virt. eigenvalues -- 2.72197 2.72573 2.73303 2.75248 2.76368 Alpha virt. eigenvalues -- 2.77783 2.79835 2.81693 2.82766 2.84117 Alpha virt. eigenvalues -- 2.87632 2.89625 2.93466 2.96847 2.98479 Alpha virt. eigenvalues -- 2.99297 3.01787 3.02606 3.03351 3.04186 Alpha virt. eigenvalues -- 3.07789 3.08679 3.11599 3.14079 3.15974 Alpha virt. eigenvalues -- 3.18073 3.19426 3.21126 3.22394 3.24304 Alpha virt. eigenvalues -- 3.26366 3.26976 3.28134 3.29473 3.29568 Alpha virt. eigenvalues -- 3.32459 3.33312 3.34681 3.36157 3.37233 Alpha virt. eigenvalues -- 3.38754 3.40766 3.42194 3.43345 3.43996 Alpha virt. eigenvalues -- 3.45479 3.46742 3.46974 3.49050 3.50680 Alpha virt. eigenvalues -- 3.50897 3.52004 3.52140 3.53552 3.54550 Alpha virt. eigenvalues -- 3.55318 3.56518 3.58101 3.58575 3.59507 Alpha virt. eigenvalues -- 3.61627 3.61872 3.63193 3.64324 3.64702 Alpha virt. eigenvalues -- 3.65883 3.66781 3.67689 3.68669 3.69357 Alpha virt. eigenvalues -- 3.70933 3.72614 3.74170 3.74432 3.75681 Alpha virt. eigenvalues -- 3.76106 3.76383 3.78383 3.79369 3.79487 Alpha virt. eigenvalues -- 3.81176 3.82545 3.84543 3.84986 3.85288 Alpha virt. eigenvalues -- 3.86366 3.87844 3.89143 3.89463 3.92855 Alpha virt. eigenvalues -- 3.93346 3.93748 3.94138 3.96038 3.96907 Alpha virt. eigenvalues -- 3.97856 3.98707 4.00603 4.01345 4.02616 Alpha virt. eigenvalues -- 4.04491 4.04898 4.05912 4.06456 4.07231 Alpha virt. eigenvalues -- 4.09238 4.10443 4.12158 4.13023 4.13567 Alpha virt. eigenvalues -- 4.14023 4.16737 4.16981 4.18191 4.18482 Alpha virt. eigenvalues -- 4.20281 4.20825 4.22373 4.23585 4.26059 Alpha virt. eigenvalues -- 4.27236 4.28576 4.29927 4.31966 4.32428 Alpha virt. eigenvalues -- 4.34358 4.34751 4.36408 4.37303 4.38927 Alpha virt. eigenvalues -- 4.40249 4.41614 4.42816 4.43491 4.45507 Alpha virt. eigenvalues -- 4.46098 4.49179 4.50033 4.51744 4.53387 Alpha virt. eigenvalues -- 4.53948 4.55034 4.55662 4.58030 4.59140 Alpha virt. eigenvalues -- 4.60488 4.61559 4.62916 4.63573 4.64370 Alpha virt. eigenvalues -- 4.65328 4.66558 4.67672 4.67929 4.71388 Alpha virt. eigenvalues -- 4.71717 4.73221 4.74676 4.75774 4.77539 Alpha virt. eigenvalues -- 4.78284 4.79727 4.80380 4.81413 4.83908 Alpha virt. eigenvalues -- 4.84751 4.86760 4.88362 4.89531 4.90974 Alpha virt. eigenvalues -- 4.91990 4.94709 4.96111 4.96719 4.99057 Alpha virt. eigenvalues -- 4.99915 5.03537 5.04877 5.05837 5.06059 Alpha virt. eigenvalues -- 5.07672 5.08365 5.09677 5.10710 5.12472 Alpha virt. eigenvalues -- 5.14097 5.14825 5.15880 5.17542 5.18485 Alpha virt. eigenvalues -- 5.20427 5.21249 5.23492 5.24066 5.24934 Alpha virt. eigenvalues -- 5.26380 5.27409 5.28124 5.29060 5.30726 Alpha virt. eigenvalues -- 5.33021 5.34265 5.35191 5.37990 5.40183 Alpha virt. eigenvalues -- 5.41003 5.44825 5.45293 5.47966 5.49045 Alpha virt. eigenvalues -- 5.51486 5.52774 5.54735 5.57549 5.58989 Alpha virt. eigenvalues -- 5.60764 5.62448 5.64434 5.66381 5.69438 Alpha virt. eigenvalues -- 5.75074 5.78247 5.78780 5.81614 5.84616 Alpha virt. eigenvalues -- 5.86975 5.88605 5.89808 5.91983 5.93399 Alpha virt. eigenvalues -- 5.95385 5.96123 5.97817 6.00836 6.04590 Alpha virt. eigenvalues -- 6.05925 6.06538 6.08324 6.09712 6.12014 Alpha virt. eigenvalues -- 6.16539 6.17260 6.24987 6.29513 6.31442 Alpha virt. eigenvalues -- 6.32952 6.35136 6.38187 6.41240 6.47601 Alpha virt. eigenvalues -- 6.48469 6.50645 6.52797 6.55743 6.58027 Alpha virt. eigenvalues -- 6.59706 6.60625 6.62121 6.64877 6.66706 Alpha virt. eigenvalues -- 6.69226 6.69349 6.72494 6.73580 6.75404 Alpha virt. eigenvalues -- 6.78656 6.80801 6.83386 6.85074 6.87694 Alpha virt. eigenvalues -- 6.92052 6.92724 6.95911 6.96207 7.00976 Alpha virt. eigenvalues -- 7.02905 7.05252 7.07125 7.10654 7.14477 Alpha virt. eigenvalues -- 7.20602 7.21575 7.23982 7.27206 7.29897 Alpha virt. eigenvalues -- 7.35756 7.38159 7.44279 7.49315 7.51245 Alpha virt. eigenvalues -- 7.63920 7.74024 7.83101 7.84963 8.01639 Alpha virt. eigenvalues -- 8.23709 8.38308 8.40720 13.79464 15.24841 Alpha virt. eigenvalues -- 15.71324 16.09446 17.58510 17.81723 18.11521 Alpha virt. eigenvalues -- 18.52924 18.63180 19.76251 Beta occ. eigenvalues -- -19.36129 -19.31615 -19.31435 -19.30464 -10.36820 Beta occ. eigenvalues -- -10.34798 -10.29898 -10.29004 -10.28893 -10.27565 Beta occ. eigenvalues -- -1.27818 -1.24079 -1.02676 -0.97432 -0.88037 Beta occ. eigenvalues -- -0.85488 -0.80765 -0.80037 -0.70568 -0.66653 Beta occ. eigenvalues -- -0.62776 -0.60249 -0.59753 -0.57524 -0.56262 Beta occ. eigenvalues -- -0.54220 -0.51364 -0.50750 -0.49980 -0.49170 Beta occ. eigenvalues -- -0.48481 -0.48034 -0.46981 -0.46283 -0.44492 Beta occ. eigenvalues -- -0.42976 -0.41563 -0.39101 -0.36085 -0.34582 Beta virt. eigenvalues -- -0.03112 0.02793 0.03263 0.03700 0.04418 Beta virt. eigenvalues -- 0.04923 0.05304 0.05727 0.05850 0.06886 Beta virt. eigenvalues -- 0.07295 0.07774 0.08151 0.09233 0.09855 Beta virt. eigenvalues -- 0.10060 0.10823 0.11175 0.11597 0.12221 Beta virt. eigenvalues -- 0.12465 0.12643 0.12830 0.13186 0.13710 Beta virt. eigenvalues -- 0.14102 0.14533 0.14975 0.15116 0.15296 Beta virt. eigenvalues -- 0.16401 0.16651 0.17207 0.17752 0.18258 Beta virt. eigenvalues -- 0.18344 0.19179 0.19657 0.19979 0.20555 Beta virt. eigenvalues -- 0.20760 0.21073 0.21846 0.22380 0.22807 Beta virt. eigenvalues -- 0.23296 0.23348 0.23813 0.24485 0.24599 Beta virt. eigenvalues -- 0.25230 0.25708 0.26056 0.26781 0.27531 Beta virt. eigenvalues -- 0.27720 0.28108 0.28665 0.28776 0.29253 Beta virt. eigenvalues -- 0.29360 0.30207 0.30822 0.30922 0.31827 Beta virt. eigenvalues -- 0.32105 0.32675 0.33628 0.33882 0.34247 Beta virt. eigenvalues -- 0.34829 0.35258 0.35373 0.35654 0.36233 Beta virt. eigenvalues -- 0.36543 0.36934 0.37398 0.38238 0.38475 Beta virt. eigenvalues -- 0.38695 0.39140 0.39649 0.40092 0.40435 Beta virt. eigenvalues -- 0.40657 0.40868 0.41149 0.41764 0.42144 Beta virt. eigenvalues -- 0.42763 0.43079 0.43341 0.43765 0.44222 Beta virt. eigenvalues -- 0.44453 0.45123 0.45689 0.45800 0.46291 Beta virt. eigenvalues -- 0.46809 0.47110 0.48146 0.48574 0.48925 Beta virt. eigenvalues -- 0.49231 0.49671 0.50340 0.50581 0.50748 Beta virt. eigenvalues -- 0.51223 0.51521 0.52022 0.52399 0.53691 Beta virt. eigenvalues -- 0.53836 0.54088 0.54865 0.55280 0.55644 Beta virt. eigenvalues -- 0.56676 0.56795 0.57224 0.58005 0.58475 Beta virt. eigenvalues -- 0.58728 0.59699 0.60256 0.60749 0.61340 Beta virt. eigenvalues -- 0.61471 0.62232 0.62792 0.63168 0.63734 Beta virt. eigenvalues -- 0.64632 0.64951 0.65680 0.66304 0.67554 Beta virt. eigenvalues -- 0.68424 0.68683 0.69724 0.70083 0.70470 Beta virt. eigenvalues -- 0.71570 0.72591 0.72852 0.73775 0.74220 Beta virt. eigenvalues -- 0.74286 0.74691 0.75665 0.76200 0.76605 Beta virt. eigenvalues -- 0.77240 0.77965 0.78935 0.79339 0.79959 Beta virt. eigenvalues -- 0.80637 0.80789 0.81204 0.82114 0.82714 Beta virt. eigenvalues -- 0.83396 0.84084 0.84293 0.84646 0.84891 Beta virt. eigenvalues -- 0.85407 0.86863 0.87078 0.87746 0.88206 Beta virt. eigenvalues -- 0.88839 0.89507 0.89822 0.90147 0.91053 Beta virt. eigenvalues -- 0.91398 0.91870 0.92000 0.92709 0.92967 Beta virt. eigenvalues -- 0.94391 0.94629 0.95793 0.96002 0.96176 Beta virt. eigenvalues -- 0.96390 0.96995 0.97575 0.98193 0.98840 Beta virt. eigenvalues -- 0.99529 0.99777 1.00922 1.01254 1.01454 Beta virt. eigenvalues -- 1.01771 1.02871 1.03869 1.04041 1.04620 Beta virt. eigenvalues -- 1.05422 1.06438 1.06670 1.06847 1.07715 Beta virt. eigenvalues -- 1.08140 1.08541 1.09294 1.09728 1.10405 Beta virt. eigenvalues -- 1.10863 1.11325 1.12019 1.12846 1.13766 Beta virt. eigenvalues -- 1.14292 1.14714 1.15413 1.16403 1.16994 Beta virt. eigenvalues -- 1.17505 1.18201 1.19233 1.19833 1.20277 Beta virt. eigenvalues -- 1.20579 1.20806 1.21362 1.22240 1.23678 Beta virt. eigenvalues -- 1.24088 1.24591 1.25951 1.26013 1.26694 Beta virt. eigenvalues -- 1.28006 1.28975 1.29724 1.30492 1.30801 Beta virt. eigenvalues -- 1.31655 1.32094 1.32994 1.33655 1.34023 Beta virt. eigenvalues -- 1.34901 1.35846 1.36286 1.36468 1.37498 Beta virt. eigenvalues -- 1.38273 1.39257 1.40155 1.40416 1.41540 Beta virt. eigenvalues -- 1.42116 1.42888 1.43256 1.44312 1.44629 Beta virt. eigenvalues -- 1.45969 1.46538 1.47236 1.47846 1.48325 Beta virt. eigenvalues -- 1.49254 1.50139 1.50786 1.51490 1.52105 Beta virt. eigenvalues -- 1.53062 1.53781 1.54197 1.55089 1.55157 Beta virt. eigenvalues -- 1.56134 1.56264 1.57276 1.57474 1.58206 Beta virt. eigenvalues -- 1.58657 1.59076 1.59469 1.60415 1.60946 Beta virt. eigenvalues -- 1.61463 1.61919 1.62643 1.63290 1.64061 Beta virt. eigenvalues -- 1.65102 1.66157 1.66592 1.66787 1.67283 Beta virt. eigenvalues -- 1.68208 1.68939 1.70161 1.70717 1.71659 Beta virt. eigenvalues -- 1.71765 1.71931 1.72593 1.72916 1.74048 Beta virt. eigenvalues -- 1.75673 1.75727 1.76597 1.77013 1.77241 Beta virt. eigenvalues -- 1.78355 1.79143 1.79828 1.80314 1.81700 Beta virt. eigenvalues -- 1.82208 1.82826 1.83282 1.84537 1.85193 Beta virt. eigenvalues -- 1.86140 1.86776 1.87808 1.88158 1.89308 Beta virt. eigenvalues -- 1.90235 1.91539 1.92741 1.93799 1.93846 Beta virt. eigenvalues -- 1.95189 1.95639 1.95946 1.97201 1.98378 Beta virt. eigenvalues -- 1.99039 1.99722 1.99845 2.00360 2.02425 Beta virt. eigenvalues -- 2.03382 2.04157 2.06135 2.06581 2.07659 Beta virt. eigenvalues -- 2.07760 2.08097 2.08493 2.09649 2.10590 Beta virt. eigenvalues -- 2.12079 2.12245 2.13578 2.14767 2.15077 Beta virt. eigenvalues -- 2.16276 2.16941 2.17467 2.18489 2.19610 Beta virt. eigenvalues -- 2.20328 2.21184 2.21599 2.23538 2.25018 Beta virt. eigenvalues -- 2.25256 2.25738 2.26812 2.27889 2.28638 Beta virt. eigenvalues -- 2.29040 2.30488 2.31187 2.32674 2.33130 Beta virt. eigenvalues -- 2.33235 2.34484 2.35425 2.36568 2.37962 Beta virt. eigenvalues -- 2.38691 2.40761 2.41283 2.43153 2.43927 Beta virt. eigenvalues -- 2.44798 2.45545 2.47027 2.48105 2.48729 Beta virt. eigenvalues -- 2.50652 2.53412 2.53731 2.54853 2.55741 Beta virt. eigenvalues -- 2.56923 2.57489 2.59423 2.62082 2.63525 Beta virt. eigenvalues -- 2.65217 2.66566 2.67795 2.68991 2.70583 Beta virt. eigenvalues -- 2.71605 2.72551 2.72735 2.73433 2.75513 Beta virt. eigenvalues -- 2.76587 2.77991 2.80098 2.81878 2.82983 Beta virt. eigenvalues -- 2.84215 2.87691 2.89788 2.93643 2.97041 Beta virt. eigenvalues -- 2.98620 2.99536 3.02236 3.02765 3.03552 Beta virt. eigenvalues -- 3.04492 3.07996 3.08839 3.11808 3.14183 Beta virt. eigenvalues -- 3.16172 3.18135 3.19648 3.21204 3.22735 Beta virt. eigenvalues -- 3.24491 3.26466 3.27025 3.28261 3.29582 Beta virt. eigenvalues -- 3.30105 3.32624 3.33464 3.34932 3.36245 Beta virt. eigenvalues -- 3.37398 3.39316 3.41085 3.42419 3.43467 Beta virt. eigenvalues -- 3.44029 3.45606 3.46881 3.47039 3.49111 Beta virt. eigenvalues -- 3.50710 3.50975 3.52060 3.52216 3.53641 Beta virt. eigenvalues -- 3.54642 3.55378 3.56577 3.58159 3.58630 Beta virt. eigenvalues -- 3.59561 3.61657 3.61948 3.63345 3.64364 Beta virt. eigenvalues -- 3.64742 3.66017 3.66827 3.67751 3.68693 Beta virt. eigenvalues -- 3.69482 3.71022 3.72680 3.74261 3.74543 Beta virt. eigenvalues -- 3.75733 3.76145 3.76446 3.78422 3.79406 Beta virt. eigenvalues -- 3.79576 3.81233 3.82574 3.84576 3.85026 Beta virt. eigenvalues -- 3.85352 3.86436 3.87909 3.89197 3.89518 Beta virt. eigenvalues -- 3.92906 3.93419 3.93815 3.94261 3.96066 Beta virt. eigenvalues -- 3.96970 3.97946 3.98831 4.00643 4.01437 Beta virt. eigenvalues -- 4.02712 4.04522 4.04976 4.05956 4.06491 Beta virt. eigenvalues -- 4.07252 4.09268 4.10511 4.12202 4.13088 Beta virt. eigenvalues -- 4.13650 4.14071 4.16793 4.17102 4.18231 Beta virt. eigenvalues -- 4.18575 4.20391 4.20865 4.22495 4.23615 Beta virt. eigenvalues -- 4.26118 4.27287 4.28633 4.29983 4.31987 Beta virt. eigenvalues -- 4.32510 4.34387 4.34813 4.36461 4.37453 Beta virt. eigenvalues -- 4.39073 4.40364 4.41713 4.42881 4.43634 Beta virt. eigenvalues -- 4.45615 4.46444 4.49591 4.50123 4.52252 Beta virt. eigenvalues -- 4.53517 4.53988 4.55317 4.55855 4.58151 Beta virt. eigenvalues -- 4.59277 4.60597 4.61678 4.63314 4.63824 Beta virt. eigenvalues -- 4.64431 4.65366 4.66742 4.67743 4.68427 Beta virt. eigenvalues -- 4.71670 4.71992 4.73354 4.75010 4.75944 Beta virt. eigenvalues -- 4.77902 4.78401 4.79955 4.81127 4.81705 Beta virt. eigenvalues -- 4.84050 4.85040 4.86949 4.88760 4.90187 Beta virt. eigenvalues -- 4.91128 4.92086 4.94965 4.96221 4.96972 Beta virt. eigenvalues -- 4.99240 4.99935 5.03699 5.04950 5.05885 Beta virt. eigenvalues -- 5.06113 5.07721 5.08489 5.09742 5.10746 Beta virt. eigenvalues -- 5.12647 5.14255 5.14846 5.16034 5.17578 Beta virt. eigenvalues -- 5.18624 5.20494 5.21288 5.23539 5.24101 Beta virt. eigenvalues -- 5.25009 5.26474 5.27484 5.28195 5.29095 Beta virt. eigenvalues -- 5.30804 5.33157 5.34347 5.35244 5.38006 Beta virt. eigenvalues -- 5.40262 5.41070 5.44879 5.45344 5.47989 Beta virt. eigenvalues -- 5.49068 5.51519 5.52812 5.54754 5.57633 Beta virt. eigenvalues -- 5.59030 5.60865 5.62498 5.64570 5.66441 Beta virt. eigenvalues -- 5.69474 5.75137 5.78450 5.78937 5.82111 Beta virt. eigenvalues -- 5.84679 5.87110 5.89024 5.89842 5.92033 Beta virt. eigenvalues -- 5.93460 5.95469 5.96247 5.98288 6.00942 Beta virt. eigenvalues -- 6.06129 6.06316 6.06747 6.09053 6.10562 Beta virt. eigenvalues -- 6.12493 6.16694 6.17356 6.25971 6.31474 Beta virt. eigenvalues -- 6.32112 6.35632 6.36299 6.38889 6.43301 Beta virt. eigenvalues -- 6.47841 6.48676 6.50924 6.54496 6.56641 Beta virt. eigenvalues -- 6.58559 6.59903 6.61233 6.63573 6.65600 Beta virt. eigenvalues -- 6.67992 6.69583 6.71133 6.72939 6.74274 Beta virt. eigenvalues -- 6.76752 6.79324 6.81119 6.83722 6.90274 Beta virt. eigenvalues -- 6.91198 6.92686 6.93923 6.96227 6.96841 Beta virt. eigenvalues -- 7.01316 7.05142 7.07287 7.08310 7.11309 Beta virt. eigenvalues -- 7.14863 7.21501 7.23078 7.27051 7.28020 Beta virt. eigenvalues -- 7.30311 7.37664 7.39125 7.45682 7.49489 Beta virt. eigenvalues -- 7.54277 7.63966 7.74062 7.83421 7.85781 Beta virt. eigenvalues -- 8.02928 8.23713 8.38338 8.41705 13.82195 Beta virt. eigenvalues -- 15.24920 15.71334 16.10730 17.58511 17.81724 Beta virt. eigenvalues -- 18.11548 18.52946 18.63180 19.76290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.550830 0.349339 -0.047733 -0.047157 -0.059550 -0.118532 2 C 0.349339 7.062953 0.370343 0.561881 -0.908600 -0.064140 3 H -0.047733 0.370343 0.416993 -0.005141 -0.031959 0.017353 4 H -0.047157 0.561881 -0.005141 0.483978 -0.156782 0.028264 5 C -0.059550 -0.908600 -0.031959 -0.156782 6.997418 -0.692316 6 C -0.118532 -0.064140 0.017353 0.028264 -0.692316 7.273014 7 H -0.004151 0.026606 0.010185 0.001159 -0.069295 0.402027 8 H -0.001127 0.055384 -0.009303 0.010876 -0.055886 0.180594 9 C -0.008943 -0.055588 0.003851 0.005890 0.265442 -0.440717 10 H -0.015435 -0.025211 -0.003955 -0.001028 -0.001124 -0.056555 11 C 0.014482 0.017679 -0.001539 -0.000316 -0.073741 0.008938 12 H 0.001763 0.002384 -0.000170 -0.000288 -0.006122 -0.019892 13 H 0.000293 0.001612 -0.000369 0.000074 -0.005372 -0.004887 14 H 0.001444 0.002740 0.000046 0.000054 -0.006613 -0.001309 15 C 0.040681 -0.132035 -0.033470 -0.059179 -0.722962 0.139979 16 H 0.004578 -0.022111 -0.003770 -0.009024 -0.018317 -0.020077 17 H 0.003069 0.007359 -0.004430 -0.000984 -0.080462 -0.032693 18 H -0.001948 -0.022058 0.003389 -0.014886 -0.036803 0.000583 19 O 0.035897 0.065625 -0.003679 0.030936 -0.381157 0.108580 20 O -0.004428 0.018904 0.000944 -0.002421 -0.080048 -0.044309 21 O -0.021112 -0.037648 -0.002892 -0.003101 0.000116 0.023596 22 O 0.004451 -0.001484 -0.001080 -0.000096 0.013400 -0.022570 23 H 0.000068 -0.003508 -0.000164 -0.000097 0.008774 0.003219 7 8 9 10 11 12 1 H -0.004151 -0.001127 -0.008943 -0.015435 0.014482 0.001763 2 C 0.026606 0.055384 -0.055588 -0.025211 0.017679 0.002384 3 H 0.010185 -0.009303 0.003851 -0.003955 -0.001539 -0.000170 4 H 0.001159 0.010876 0.005890 -0.001028 -0.000316 -0.000288 5 C -0.069295 -0.055886 0.265442 -0.001124 -0.073741 -0.006122 6 C 0.402027 0.180594 -0.440717 -0.056555 0.008938 -0.019892 7 H 0.554747 -0.067078 -0.030153 0.000047 -0.015780 -0.009214 8 H -0.067078 0.614109 -0.055060 0.034048 -0.058312 -0.002696 9 C -0.030153 -0.055060 6.226688 0.326022 -0.567280 -0.018328 10 H 0.000047 0.034048 0.326022 0.682720 -0.182843 -0.010742 11 C -0.015780 -0.058312 -0.567280 -0.182843 6.737066 0.451620 12 H -0.009214 -0.002696 -0.018328 -0.010742 0.451620 0.366475 13 H -0.015158 0.004557 -0.030466 -0.009917 0.417330 0.009272 14 H 0.007429 -0.010139 -0.084920 -0.041562 0.467918 -0.004448 15 C -0.093074 -0.068296 -0.056502 -0.010432 -0.004891 0.001252 16 H -0.000754 -0.024371 0.005298 -0.000236 0.001430 0.000071 17 H -0.020995 -0.000914 0.001183 0.000800 0.000372 0.000354 18 H -0.007238 -0.003351 -0.001013 -0.001015 0.000503 0.000172 19 O 0.005222 0.003078 0.043985 0.006365 -0.000164 -0.000492 20 O -0.033015 0.018946 -0.021269 0.014340 0.009303 0.004992 21 O 0.000138 -0.009169 0.000921 0.006785 -0.022688 -0.003633 22 O -0.003324 -0.014889 -0.155795 0.035850 0.026912 0.004014 23 H 0.000475 -0.000567 0.004944 0.020897 -0.010696 -0.001545 13 14 15 16 17 18 1 H 0.000293 0.001444 0.040681 0.004578 0.003069 -0.001948 2 C 0.001612 0.002740 -0.132035 -0.022111 0.007359 -0.022058 3 H -0.000369 0.000046 -0.033470 -0.003770 -0.004430 0.003389 4 H 0.000074 0.000054 -0.059179 -0.009024 -0.000984 -0.014886 5 C -0.005372 -0.006613 -0.722962 -0.018317 -0.080462 -0.036803 6 C -0.004887 -0.001309 0.139979 -0.020077 -0.032693 0.000583 7 H -0.015158 0.007429 -0.093074 -0.000754 -0.020995 -0.007238 8 H 0.004557 -0.010139 -0.068296 -0.024371 -0.000914 -0.003351 9 C -0.030466 -0.084920 -0.056502 0.005298 0.001183 -0.001013 10 H -0.009917 -0.041562 -0.010432 -0.000236 0.000800 -0.001015 11 C 0.417330 0.467918 -0.004891 0.001430 0.000372 0.000503 12 H 0.009272 -0.004448 0.001252 0.000071 0.000354 0.000172 13 H 0.393356 -0.014620 -0.000013 0.000148 0.000232 0.000015 14 H -0.014620 0.408385 0.001369 0.000290 -0.000088 0.000044 15 C -0.000013 0.001369 7.209216 0.453197 0.477710 0.421151 16 H 0.000148 0.000290 0.453197 0.376757 0.009495 -0.001878 17 H 0.000232 -0.000088 0.477710 0.009495 0.375147 -0.014316 18 H 0.000015 0.000044 0.421151 -0.001878 -0.014316 0.424763 19 O 0.000804 -0.000060 0.005636 -0.006947 0.010594 -0.024717 20 O 0.001168 -0.000021 0.012187 -0.005413 0.008289 0.007994 21 O -0.003443 0.001044 -0.002418 0.000205 0.000851 -0.000445 22 O 0.006849 -0.026561 0.001965 0.000127 0.000096 -0.000062 23 H 0.000310 -0.000891 0.000442 0.000143 0.000032 -0.000122 19 20 21 22 23 1 H 0.035897 -0.004428 -0.021112 0.004451 0.000068 2 C 0.065625 0.018904 -0.037648 -0.001484 -0.003508 3 H -0.003679 0.000944 -0.002892 -0.001080 -0.000164 4 H 0.030936 -0.002421 -0.003101 -0.000096 -0.000097 5 C -0.381157 -0.080048 0.000116 0.013400 0.008774 6 C 0.108580 -0.044309 0.023596 -0.022570 0.003219 7 H 0.005222 -0.033015 0.000138 -0.003324 0.000475 8 H 0.003078 0.018946 -0.009169 -0.014889 -0.000567 9 C 0.043985 -0.021269 0.000921 -0.155795 0.004944 10 H 0.006365 0.014340 0.006785 0.035850 0.020897 11 C -0.000164 0.009303 -0.022688 0.026912 -0.010696 12 H -0.000492 0.004992 -0.003633 0.004014 -0.001545 13 H 0.000804 0.001168 -0.003443 0.006849 0.000310 14 H -0.000060 -0.000021 0.001044 -0.026561 -0.000891 15 C 0.005636 0.012187 -0.002418 0.001965 0.000442 16 H -0.006947 -0.005413 0.000205 0.000127 0.000143 17 H 0.010594 0.008289 0.000851 0.000096 0.000032 18 H -0.024717 0.007994 -0.000445 -0.000062 -0.000122 19 O 8.759793 -0.319884 -0.001994 0.000377 0.000191 20 O -0.319884 8.860716 0.002067 -0.000576 -0.000274 21 O -0.001994 0.002067 8.770634 -0.189440 0.012746 22 O 0.000377 -0.000576 -0.189440 8.465443 0.191987 23 H 0.000191 -0.000274 0.012746 0.191987 0.594824 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001205 -0.006456 0.005470 -0.004750 0.012677 -0.004617 2 C -0.006456 0.023525 -0.002716 0.007944 -0.022479 -0.006454 3 H 0.005470 -0.002716 -0.003479 -0.000465 0.004192 -0.002765 4 H -0.004750 0.007944 -0.000465 0.007054 -0.016567 0.002216 5 C 0.012677 -0.022479 0.004192 -0.016567 -0.027133 0.032814 6 C -0.004617 -0.006454 -0.002765 0.002216 0.032814 0.010515 7 H 0.000674 -0.004798 -0.000199 -0.000727 0.026857 -0.016463 8 H -0.003657 0.008644 -0.000129 0.002257 -0.051159 0.004964 9 C 0.002297 -0.000658 0.001570 -0.000592 0.002740 -0.000268 10 H -0.000554 0.001346 -0.000321 0.000116 -0.005747 0.004202 11 C -0.000872 -0.000476 -0.000072 0.000204 0.007185 -0.005977 12 H -0.000049 0.000157 0.000019 0.000011 -0.000395 0.000156 13 H -0.000052 -0.000039 0.000008 0.000006 0.000775 -0.000533 14 H -0.000051 -0.000029 -0.000038 0.000026 0.000427 -0.000986 15 C 0.002716 -0.002227 -0.001909 -0.000216 0.007730 0.010045 16 H 0.000021 -0.006638 -0.000089 -0.001186 0.012272 -0.005505 17 H 0.000136 0.003820 0.000013 0.000683 -0.007150 0.005378 18 H -0.000083 0.005100 -0.000041 0.001232 -0.014532 0.002010 19 O -0.001348 0.009764 0.001111 0.004568 0.014545 -0.018886 20 O -0.000754 0.000127 -0.000065 -0.000153 0.022937 -0.007333 21 O -0.000363 0.000143 0.000064 0.000009 0.000473 -0.001102 22 O 0.000295 -0.000317 0.000015 -0.000052 0.000178 -0.000324 23 H 0.000082 -0.000045 0.000019 -0.000058 -0.000092 0.000167 7 8 9 10 11 12 1 H 0.000674 -0.003657 0.002297 -0.000554 -0.000872 -0.000049 2 C -0.004798 0.008644 -0.000658 0.001346 -0.000476 0.000157 3 H -0.000199 -0.000129 0.001570 -0.000321 -0.000072 0.000019 4 H -0.000727 0.002257 -0.000592 0.000116 0.000204 0.000011 5 C 0.026857 -0.051159 0.002740 -0.005747 0.007185 -0.000395 6 C -0.016463 0.004964 -0.000268 0.004202 -0.005977 0.000156 7 H 0.018674 -0.035485 0.014304 -0.005370 0.000677 -0.000682 8 H -0.035485 0.091890 -0.033288 0.008126 0.000003 0.000999 9 C 0.014304 -0.033288 0.020730 -0.010325 0.003711 -0.000021 10 H -0.005370 0.008126 -0.010325 0.006574 -0.001155 0.001597 11 C 0.000677 0.000003 0.003711 -0.001155 -0.000667 -0.001227 12 H -0.000682 0.000999 -0.000021 0.001597 -0.001227 -0.000015 13 H -0.000087 0.000287 0.001224 0.000375 -0.001806 -0.000443 14 H -0.000469 0.000401 0.000372 -0.000284 0.000687 0.000170 15 C 0.001245 0.000487 -0.001463 0.001529 0.001700 0.000060 16 H 0.002160 -0.005014 0.001862 -0.000034 -0.000391 -0.000027 17 H -0.003001 0.004471 -0.001710 0.000179 0.000436 0.000064 18 H -0.001054 0.002072 -0.000588 0.000039 0.000189 0.000014 19 O 0.006961 -0.006697 0.013261 -0.009493 -0.000962 -0.001222 20 O -0.008502 0.007107 -0.007138 0.007491 -0.001250 0.001432 21 O -0.001000 0.003349 -0.001280 0.000349 -0.000685 0.000147 22 O 0.000192 -0.000521 0.000460 -0.000358 0.000166 -0.000093 23 H 0.000098 -0.000218 0.000016 -0.000064 0.000097 -0.000019 13 14 15 16 17 18 1 H -0.000052 -0.000051 0.002716 0.000021 0.000136 -0.000083 2 C -0.000039 -0.000029 -0.002227 -0.006638 0.003820 0.005100 3 H 0.000008 -0.000038 -0.001909 -0.000089 0.000013 -0.000041 4 H 0.000006 0.000026 -0.000216 -0.001186 0.000683 0.001232 5 C 0.000775 0.000427 0.007730 0.012272 -0.007150 -0.014532 6 C -0.000533 -0.000986 0.010045 -0.005505 0.005378 0.002010 7 H -0.000087 -0.000469 0.001245 0.002160 -0.003001 -0.001054 8 H 0.000287 0.000401 0.000487 -0.005014 0.004471 0.002072 9 C 0.001224 0.000372 -0.001463 0.001862 -0.001710 -0.000588 10 H 0.000375 -0.000284 0.001529 -0.000034 0.000179 0.000039 11 C -0.001806 0.000687 0.001700 -0.000391 0.000436 0.000189 12 H -0.000443 0.000170 0.000060 -0.000027 0.000064 0.000014 13 H 0.000391 0.000080 0.000113 -0.000012 0.000040 0.000003 14 H 0.000080 -0.000286 0.000117 -0.000032 0.000034 0.000016 15 C 0.000113 0.000117 0.002091 0.007490 -0.006536 0.001098 16 H -0.000012 -0.000032 0.007490 -0.000081 -0.000738 -0.003960 17 H 0.000040 0.000034 -0.006536 -0.000738 0.001270 0.001202 18 H 0.000003 0.000016 0.001098 -0.003960 0.001202 0.005995 19 O -0.000139 -0.000146 -0.021136 -0.001946 0.002609 0.005238 20 O -0.000067 0.000084 -0.005671 0.002466 -0.005366 -0.003834 21 O -0.000020 -0.000289 0.000714 -0.000126 0.000082 0.000060 22 O 0.000016 0.000169 -0.000085 0.000012 -0.000019 -0.000005 23 H 0.000007 0.000020 -0.000055 0.000029 -0.000019 -0.000011 19 20 21 22 23 1 H -0.001348 -0.000754 -0.000363 0.000295 0.000082 2 C 0.009764 0.000127 0.000143 -0.000317 -0.000045 3 H 0.001111 -0.000065 0.000064 0.000015 0.000019 4 H 0.004568 -0.000153 0.000009 -0.000052 -0.000058 5 C 0.014545 0.022937 0.000473 0.000178 -0.000092 6 C -0.018886 -0.007333 -0.001102 -0.000324 0.000167 7 H 0.006961 -0.008502 -0.001000 0.000192 0.000098 8 H -0.006697 0.007107 0.003349 -0.000521 -0.000218 9 C 0.013261 -0.007138 -0.001280 0.000460 0.000016 10 H -0.009493 0.007491 0.000349 -0.000358 -0.000064 11 C -0.000962 -0.001250 -0.000685 0.000166 0.000097 12 H -0.001222 0.001432 0.000147 -0.000093 -0.000019 13 H -0.000139 -0.000067 -0.000020 0.000016 0.000007 14 H -0.000146 0.000084 -0.000289 0.000169 0.000020 15 C -0.021136 -0.005671 0.000714 -0.000085 -0.000055 16 H -0.001946 0.002466 -0.000126 0.000012 0.000029 17 H 0.002609 -0.005366 0.000082 -0.000019 -0.000019 18 H 0.005238 -0.003834 0.000060 -0.000005 -0.000011 19 O 0.475836 -0.178827 -0.000685 0.000319 0.000134 20 O -0.178827 0.882751 0.000045 -0.000079 -0.000036 21 O -0.000685 0.000045 0.000535 0.000015 0.000043 22 O 0.000319 -0.000079 0.000015 -0.000061 -0.000057 23 H 0.000134 -0.000036 0.000043 -0.000057 0.000032 Mulliken charges and spin densities: 1 2 1 H 0.323224 -0.000442 2 C -1.270425 0.007239 3 H 0.326552 0.000193 4 H 0.177389 0.001561 5 C 2.101958 0.000550 6 C -0.668149 0.001255 7 H 0.361194 -0.005996 8 H 0.459566 -0.001113 9 C 0.641810 0.005216 10 H 0.232182 -0.001779 11 C -1.215301 -0.000485 12 H 0.235202 0.000635 13 H 0.248226 0.000126 14 H 0.300468 -0.000008 15 C -1.581516 -0.002163 16 H 0.261161 0.000536 17 H 0.259303 -0.004121 18 H 0.271239 0.000160 19 O -0.337990 0.292859 20 O -0.448193 0.705363 21 O -0.521120 0.000478 22 O -0.335593 -0.000133 23 H 0.178814 0.000071 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.443260 0.008550 5 C 2.101958 0.000550 6 C 0.152611 -0.005854 9 C 0.873991 0.003436 11 C -0.431405 0.000268 15 C -0.789812 -0.005589 19 O -0.337990 0.292859 20 O -0.448193 0.705363 21 O -0.521120 0.000478 22 O -0.156779 -0.000061 APT charges: 1 1 H 0.003186 2 C -0.012865 3 H 0.019661 4 H -0.002474 5 C 0.448792 6 C -0.036480 7 H 0.010567 8 H 0.017782 9 C 0.447227 10 H -0.043449 11 C -0.017987 12 H 0.005692 13 H -0.004533 14 H 0.009642 15 C -0.033906 16 H 0.016126 17 H 0.017891 18 H -0.005530 19 O -0.317909 20 O -0.134491 21 O -0.323065 22 O -0.301990 23 H 0.238113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.007509 5 C 0.448792 6 C -0.008131 9 C 0.403778 11 C -0.007186 15 C -0.005419 19 O -0.317909 20 O -0.134491 21 O -0.323065 22 O -0.063877 Electronic spatial extent (au): = 1716.9990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3459 Y= -1.6848 Z= 0.7087 Tot= 1.8602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6094 YY= -59.7332 ZZ= -60.6479 XY= -4.2200 XZ= 6.8362 YZ= 4.4083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9459 YY= 2.9303 ZZ= 2.0156 XY= -4.2200 XZ= 6.8362 YZ= 4.4083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2512 YYY= -8.0287 ZZZ= -5.6424 XYY= -10.6936 XXY= -8.4318 XXZ= -4.4775 XZZ= -9.7105 YZZ= -6.2749 YYZ= -4.7713 XYZ= -3.5902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1399.7843 YYYY= -525.5725 ZZZZ= -274.6291 XXXY= 7.1926 XXXZ= 22.0828 YYYX= 33.1596 YYYZ= 6.1901 ZZZX= 5.5344 ZZZY= 1.1293 XXYY= -303.8615 XXZZ= -265.6560 YYZZ= -130.7303 XXYZ= 27.9144 YYXZ= 16.3205 ZZXY= 13.1986 N-N= 6.032368118903D+02 E-N=-2.464333811452D+03 KE= 5.340879128340D+02 Exact polarizability: 102.249 1.849 96.691 3.667 0.933 84.347 Approx polarizability: 98.963 5.172 104.372 2.954 0.335 97.387 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.49126 -0.17530 -0.16387 2 C(13) -0.00103 -1.16106 -0.41430 -0.38729 3 H(1) -0.00047 -2.10883 -0.75248 -0.70343 4 H(1) -0.00007 -0.31661 -0.11297 -0.10561 5 C(13) -0.00930 -10.45065 -3.72905 -3.48596 6 C(13) 0.00248 2.78873 0.99509 0.93022 7 H(1) -0.00020 -0.89772 -0.32033 -0.29945 8 H(1) -0.00042 -1.87656 -0.66960 -0.62595 9 C(13) -0.00035 -0.39036 -0.13929 -0.13021 10 H(1) -0.00003 -0.13039 -0.04653 -0.04349 11 C(13) -0.00002 -0.02095 -0.00747 -0.00699 12 H(1) 0.00001 0.05974 0.02132 0.01993 13 H(1) 0.00009 0.38103 0.13596 0.12710 14 H(1) 0.00004 0.16647 0.05940 0.05553 15 C(13) 0.00295 3.31939 1.18444 1.10723 16 H(1) -0.00038 -1.68019 -0.59953 -0.56045 17 H(1) -0.00011 -0.49575 -0.17690 -0.16537 18 H(1) -0.00024 -1.06025 -0.37832 -0.35366 19 O(17) 0.03982 -24.13786 -8.61299 -8.05152 20 O(17) 0.04000 -24.24867 -8.65253 -8.08848 21 O(17) -0.00001 0.00878 0.00313 0.00293 22 O(17) -0.00005 0.03268 0.01166 0.01090 23 H(1) 0.00000 0.01368 0.00488 0.00456 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000507 0.005267 -0.004760 2 Atom -0.002402 0.006568 -0.004166 3 Atom -0.001425 0.002791 -0.001366 4 Atom -0.004346 0.008691 -0.004345 5 Atom -0.006007 0.001419 0.004588 6 Atom -0.001341 -0.000636 0.001977 7 Atom -0.000830 -0.006953 0.007783 8 Atom -0.001154 -0.001913 0.003067 9 Atom 0.005723 -0.003532 -0.002190 10 Atom 0.011136 -0.004993 -0.006144 11 Atom 0.002972 -0.001714 -0.001258 12 Atom 0.003484 -0.001447 -0.002037 13 Atom 0.001496 -0.001252 -0.000244 14 Atom 0.002234 -0.001113 -0.001122 15 Atom -0.002769 -0.007616 0.010384 16 Atom -0.003089 -0.000412 0.003501 17 Atom -0.006431 -0.004339 0.010770 18 Atom -0.000572 0.000935 -0.000363 19 Atom 1.380271 -0.623130 -0.757141 20 Atom 2.512767 -1.108866 -1.403901 21 Atom 0.002444 -0.001346 -0.001098 22 Atom 0.001585 -0.000547 -0.001038 23 Atom 0.001337 -0.000317 -0.001019 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006229 0.000017 -0.000014 2 Atom 0.003833 -0.001147 -0.004227 3 Atom 0.002028 -0.000954 -0.002534 4 Atom 0.000444 -0.000001 -0.001330 5 Atom 0.004495 -0.004567 -0.010136 6 Atom -0.006187 -0.015460 0.005976 7 Atom 0.000559 -0.011562 0.000912 8 Atom 0.001244 -0.004012 -0.002485 9 Atom 0.001640 -0.003463 -0.000577 10 Atom 0.002159 0.000068 0.000241 11 Atom -0.000800 -0.001835 0.000005 12 Atom -0.002414 -0.001999 0.000788 13 Atom -0.000447 -0.001760 0.000300 14 Atom -0.000377 -0.000604 0.000076 15 Atom 0.002326 0.015161 -0.003877 16 Atom 0.000187 0.000593 -0.004379 17 Atom -0.001103 0.006116 -0.005029 18 Atom -0.005469 0.004683 -0.005636 19 Atom -0.713766 0.280544 -0.129455 20 Atom -1.289678 0.532874 -0.174533 21 Atom 0.001834 -0.001807 -0.000506 22 Atom 0.000916 -0.000488 -0.000096 23 Atom 0.001273 0.000086 0.000050 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.541 -0.907 -0.847 -0.0663 0.0426 0.9969 1 H(1) Bbb -0.0045 -2.392 -0.854 -0.798 0.8402 -0.5366 0.0788 Bcc 0.0092 4.933 1.760 1.645 0.5383 0.8428 -0.0002 Baa -0.0056 -0.757 -0.270 -0.253 -0.0821 0.3489 0.9336 2 C(13) Bbb -0.0037 -0.502 -0.179 -0.168 0.9435 -0.2747 0.1856 Bcc 0.0094 1.260 0.450 0.420 0.3212 0.8960 -0.3066 Baa -0.0026 -1.368 -0.488 -0.456 -0.0145 0.4322 0.9017 3 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 0.9407 -0.2997 0.1588 Bcc 0.0048 2.559 0.913 0.854 0.3389 0.8505 -0.4022 Baa -0.0045 -2.398 -0.855 -0.800 -0.3145 0.1057 0.9433 4 H(1) Bbb -0.0043 -2.319 -0.828 -0.774 0.9486 -0.0001 0.3163 Bcc 0.0088 4.717 1.683 1.573 0.0335 0.9944 -0.1003 Baa -0.0081 -1.092 -0.390 -0.364 0.8630 -0.4977 -0.0867 5 C(13) Bbb -0.0071 -0.946 -0.338 -0.316 0.4146 0.5994 0.6847 Bcc 0.0152 2.039 0.727 0.680 -0.2888 -0.6269 0.7236 Baa -0.0153 -2.048 -0.731 -0.683 0.7520 0.0496 0.6573 6 C(13) Bbb -0.0043 -0.572 -0.204 -0.191 0.2238 0.9187 -0.3254 Bcc 0.0195 2.620 0.935 0.874 -0.6200 0.3918 0.6798 Baa -0.0093 -4.949 -1.766 -1.651 0.7526 -0.3896 0.5309 7 H(1) Bbb -0.0065 -3.493 -1.246 -1.165 0.3301 0.9208 0.2078 Bcc 0.0158 8.442 3.012 2.816 -0.5698 0.0189 0.8216 Baa -0.0036 -1.938 -0.691 -0.646 0.7900 0.2424 0.5631 8 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 -0.3756 0.9173 0.1321 Bcc 0.0064 3.421 1.221 1.141 -0.4845 -0.3159 0.8158 Baa -0.0038 -0.512 -0.183 -0.171 -0.1866 0.9812 -0.0492 9 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 0.3326 0.1102 0.9366 Bcc 0.0073 0.980 0.350 0.327 0.9244 0.1584 -0.3469 Baa -0.0062 -3.309 -1.181 -1.104 0.0262 -0.2405 0.9703 10 H(1) Bbb -0.0052 -2.785 -0.994 -0.929 -0.1280 0.9618 0.2419 Bcc 0.0114 6.094 2.174 2.033 0.9914 0.1305 0.0056 Baa -0.0022 -0.290 -0.103 -0.097 0.3485 0.6165 0.7060 11 C(13) Bbb -0.0016 -0.215 -0.077 -0.072 -0.1137 0.7754 -0.6211 Bcc 0.0038 0.505 0.180 0.168 0.9304 -0.1362 -0.3403 Baa -0.0027 -1.432 -0.511 -0.478 0.3017 -0.0183 0.9532 12 H(1) Bbb -0.0024 -1.296 -0.463 -0.432 0.3493 0.9324 -0.0927 Bcc 0.0051 2.729 0.974 0.910 0.8871 -0.3609 -0.2877 Baa -0.0014 -0.721 -0.257 -0.240 0.3541 -0.5929 0.7232 13 H(1) Bbb -0.0013 -0.700 -0.250 -0.233 0.4088 0.7937 0.4505 Bcc 0.0027 1.421 0.507 0.474 0.8412 -0.1361 -0.5234 Baa -0.0012 -0.656 -0.234 -0.219 0.1565 -0.1320 0.9788 14 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 0.1297 0.9852 0.1121 Bcc 0.0024 1.271 0.454 0.424 0.9791 -0.1095 -0.1713 Baa -0.0150 -2.013 -0.718 -0.671 0.7143 -0.4884 -0.5013 15 C(13) Bbb -0.0055 -0.735 -0.262 -0.245 0.4452 0.8697 -0.2129 Bcc 0.0205 2.747 0.980 0.916 0.5400 -0.0711 0.8387 Baa -0.0037 -1.954 -0.697 -0.652 0.6509 -0.6225 -0.4344 16 H(1) Bbb -0.0027 -1.438 -0.513 -0.480 0.7580 0.5646 0.3266 Bcc 0.0064 3.392 1.210 1.131 0.0420 -0.5419 0.8394 Baa -0.0085 -4.515 -1.611 -1.506 0.9270 -0.1636 -0.3375 17 H(1) Bbb -0.0057 -3.032 -1.082 -1.011 0.2407 0.9496 0.2008 Bcc 0.0141 7.547 2.693 2.517 0.2877 -0.2674 0.9196 Baa -0.0054 -2.908 -1.038 -0.970 0.3828 0.7737 0.5049 18 H(1) Bbb -0.0051 -2.748 -0.980 -0.916 0.7483 0.0608 -0.6605 Bcc 0.0106 5.655 2.018 1.886 -0.5417 0.6307 -0.5557 Baa -0.8704 62.983 22.474 21.009 0.2190 0.8667 0.4481 19 O(17) Bbb -0.7772 56.241 20.068 18.760 -0.2459 -0.3954 0.8850 Bcc 1.6477 -119.224 -42.542 -39.769 0.9442 -0.3040 0.1265 Baa -1.5215 110.096 39.285 36.724 0.2933 0.9523 0.0844 20 O(17) Bbb -1.4750 106.731 38.084 35.602 -0.1459 -0.0426 0.9884 Bcc 2.9965 -216.827 -77.369 -72.326 0.9448 -0.3022 0.1264 Baa -0.0022 0.158 0.056 0.053 -0.4716 0.7739 -0.4228 21 O(17) Bbb -0.0017 0.123 0.044 0.041 0.1279 0.5344 0.8355 Bcc 0.0039 -0.281 -0.100 -0.094 0.8725 0.3399 -0.3510 Baa -0.0011 0.083 0.029 0.028 0.2434 -0.2218 0.9442 22 O(17) Bbb -0.0009 0.062 0.022 0.021 -0.2848 0.9142 0.2881 Bcc 0.0020 -0.145 -0.052 -0.048 0.9272 0.3391 -0.1594 Baa -0.0010 -0.546 -0.195 -0.182 0.0558 -0.1702 0.9838 23 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 -0.4747 0.8623 0.1761 Bcc 0.0020 1.084 0.387 0.361 0.8784 0.4769 0.0327 --------------------------------------------------------------------------------- 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 --- -4.4517 -0.0011 0.0002 0.0006 1.4987 6.6146 Low frequencies --- 46.5848 71.6983 98.7444 Diagonal vibrational polarizability: 42.6319197 54.1810076 27.6609305 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 -- 46.4909 71.6916 98.7373 Red. masses -- 4.5641 4.1864 4.8111 Frc consts -- 0.0058 0.0127 0.0276 IR Inten -- 2.1170 3.1453 5.2084 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.17 -0.22 -0.05 0.07 -0.03 0.16 -0.10 0.01 2 6 -0.06 0.08 -0.18 -0.11 0.05 0.03 0.15 -0.03 0.02 3 1 -0.13 0.03 -0.24 -0.22 0.11 0.03 0.18 -0.03 0.03 4 1 -0.06 0.07 -0.17 -0.12 -0.03 0.12 0.20 0.02 0.06 5 6 -0.02 0.02 -0.05 -0.05 0.05 -0.01 0.05 0.01 -0.01 6 6 -0.02 0.04 -0.07 -0.01 0.14 -0.05 -0.02 -0.03 -0.08 7 1 -0.02 0.06 -0.14 0.02 0.16 -0.20 -0.07 -0.02 -0.08 8 1 0.01 0.09 -0.04 0.05 0.27 0.02 -0.04 -0.03 -0.08 9 6 -0.04 -0.04 -0.05 -0.06 0.08 0.04 -0.03 -0.04 -0.08 10 1 -0.07 -0.18 -0.06 -0.12 0.20 0.03 -0.04 0.06 -0.09 11 6 -0.02 0.01 -0.19 -0.17 -0.05 0.21 -0.06 -0.10 0.06 12 1 -0.03 -0.03 -0.33 -0.30 0.05 0.27 -0.08 -0.06 0.15 13 1 0.00 0.16 -0.19 -0.10 -0.18 0.22 -0.03 -0.23 0.07 14 1 -0.03 -0.05 -0.17 -0.20 -0.12 0.28 -0.07 -0.07 0.09 15 6 -0.07 -0.10 0.01 -0.07 0.01 0.01 -0.01 0.12 0.07 16 1 -0.14 -0.19 -0.06 -0.10 0.01 0.00 -0.03 0.13 0.07 17 1 -0.06 -0.14 0.14 -0.04 -0.01 0.02 -0.09 0.14 0.06 18 1 -0.06 -0.07 0.01 -0.07 -0.02 0.02 0.05 0.15 0.14 19 8 0.08 0.10 0.01 -0.01 -0.03 -0.04 0.08 -0.01 -0.01 20 8 0.21 0.04 0.13 0.26 -0.11 -0.07 0.13 -0.02 -0.01 21 8 -0.02 0.00 0.14 0.07 -0.01 -0.04 0.02 -0.09 -0.17 22 8 -0.06 -0.12 0.19 0.09 -0.09 -0.06 -0.27 0.17 0.18 23 1 -0.09 -0.23 0.30 0.19 -0.01 -0.11 -0.48 0.35 -0.12 4 5 6 A A A Frequencies -- 137.8303 193.1321 222.6565 Red. masses -- 5.5162 2.8391 1.0337 Frc consts -- 0.0617 0.0624 0.0302 IR Inten -- 0.6718 10.2391 3.4911 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.11 -0.14 0.07 -0.05 -0.03 0.17 0.00 -0.15 2 6 -0.08 0.02 -0.05 0.11 -0.02 -0.06 0.01 -0.01 0.01 3 1 -0.23 0.05 -0.10 0.20 -0.08 -0.07 -0.20 0.07 -0.03 4 1 -0.09 -0.06 0.03 0.13 0.06 -0.12 0.06 -0.10 0.22 5 6 0.01 -0.02 -0.01 0.02 -0.01 -0.04 0.00 0.00 0.00 6 6 0.05 0.12 -0.11 -0.02 -0.04 -0.07 0.00 0.00 -0.01 7 1 0.10 0.13 -0.24 -0.03 -0.04 -0.07 0.00 0.01 -0.04 8 1 0.05 0.25 -0.05 0.02 -0.04 -0.06 0.01 0.02 0.00 9 6 0.03 0.07 -0.06 -0.08 -0.01 0.02 -0.01 0.00 0.00 10 1 -0.02 0.14 -0.07 -0.18 -0.05 0.01 -0.01 -0.01 0.00 11 6 -0.04 -0.01 0.06 0.06 0.05 0.13 0.02 0.01 0.01 12 1 -0.14 0.05 0.07 0.01 0.01 -0.08 -0.02 0.00 -0.11 13 1 0.03 -0.09 0.07 0.34 0.14 0.17 0.13 0.08 0.02 14 1 -0.08 -0.06 0.12 -0.08 0.04 0.38 -0.03 -0.03 0.11 15 6 -0.10 -0.16 0.13 -0.06 0.06 0.08 0.00 0.00 0.01 16 1 -0.28 -0.07 0.14 -0.15 0.14 0.11 0.14 -0.43 -0.23 17 1 0.01 -0.18 0.11 -0.10 0.09 0.02 -0.28 -0.03 0.42 18 1 -0.11 -0.30 0.26 0.00 0.03 0.21 0.13 0.44 -0.18 19 8 0.27 -0.09 0.03 0.13 -0.03 -0.02 0.00 -0.01 0.00 20 8 -0.30 0.09 -0.06 0.01 0.00 -0.06 -0.02 0.00 -0.01 21 8 0.15 0.00 -0.06 -0.16 0.05 0.10 -0.01 0.00 0.01 22 8 0.03 -0.02 0.11 -0.01 -0.03 -0.11 0.00 -0.01 0.00 23 1 0.01 0.09 -0.03 -0.07 -0.42 0.31 0.08 0.13 -0.11 7 8 9 A A A Frequencies -- 224.9850 244.3727 261.0904 Red. masses -- 1.1219 1.2722 2.2231 Frc consts -- 0.0335 0.0448 0.0893 IR Inten -- 74.3176 9.4021 3.5525 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 -0.03 0.03 -0.01 -0.04 -0.16 -0.19 0.22 2 6 -0.02 0.01 0.02 0.05 0.00 -0.05 0.07 -0.07 -0.02 3 1 -0.09 0.05 0.01 0.10 -0.07 -0.07 0.47 -0.22 0.05 4 1 -0.01 -0.04 0.08 0.07 0.07 -0.09 0.07 0.18 -0.32 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.05 -0.03 -0.01 6 6 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.04 7 1 0.01 0.02 -0.01 0.00 -0.03 0.05 0.05 -0.02 -0.02 8 1 0.02 0.03 0.01 -0.01 -0.06 -0.01 -0.10 0.03 -0.05 9 6 0.01 -0.01 0.00 -0.01 0.02 0.02 0.02 0.09 -0.07 10 1 0.02 0.00 0.00 -0.01 0.02 0.02 0.01 0.14 -0.07 11 6 -0.03 -0.03 0.00 0.01 0.04 0.01 0.03 0.07 0.02 12 1 0.05 0.00 0.23 0.26 0.04 0.46 -0.03 0.08 -0.07 13 1 -0.24 -0.19 -0.03 -0.42 -0.23 -0.05 0.18 0.10 0.04 14 1 0.07 0.06 -0.19 0.20 0.32 -0.38 -0.04 0.04 0.15 15 6 0.02 -0.01 -0.01 -0.05 0.02 0.04 -0.08 0.00 0.03 16 1 0.07 -0.14 -0.08 -0.06 -0.05 0.00 -0.07 -0.14 -0.06 17 1 -0.05 -0.03 0.11 -0.12 0.02 0.12 -0.21 -0.01 0.17 18 1 0.05 0.11 -0.08 0.01 0.10 0.06 0.00 0.16 0.01 19 8 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.12 0.00 0.00 20 8 -0.01 0.00 -0.01 0.01 -0.01 -0.05 -0.02 -0.04 0.07 21 8 0.01 0.00 -0.01 -0.01 0.03 0.03 0.12 0.04 -0.08 22 8 0.01 0.06 -0.03 0.01 -0.05 0.03 0.04 -0.05 0.06 23 1 -0.34 -0.57 0.52 0.17 0.18 -0.16 -0.10 -0.26 0.23 10 11 12 A A A Frequencies -- 266.3423 286.1689 313.0607 Red. masses -- 1.4579 3.2971 2.5525 Frc consts -- 0.0609 0.1591 0.1474 IR Inten -- 0.4145 3.8843 1.7167 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.04 0.33 -0.15 -0.22 0.28 0.40 -0.17 -0.32 2 6 0.02 0.02 0.01 -0.02 -0.08 0.15 0.16 -0.11 -0.06 3 1 0.47 -0.14 0.10 0.12 0.06 0.31 -0.08 -0.08 -0.15 4 1 -0.07 0.22 -0.40 -0.08 -0.14 0.11 0.31 -0.10 0.24 5 6 0.02 0.01 0.02 0.02 -0.02 -0.06 0.00 -0.06 -0.03 6 6 0.01 0.03 0.02 0.00 0.04 -0.13 0.01 0.01 -0.02 7 1 0.00 0.05 -0.04 0.02 0.05 -0.21 0.10 0.00 -0.08 8 1 0.06 0.08 0.05 0.02 0.12 -0.09 0.03 0.07 0.01 9 6 -0.01 -0.01 0.04 -0.06 0.04 -0.07 -0.02 0.07 0.04 10 1 0.00 -0.04 0.04 -0.14 0.05 -0.09 -0.04 0.04 0.03 11 6 -0.10 -0.04 -0.04 0.00 0.06 0.05 -0.19 0.00 -0.04 12 1 -0.18 -0.01 -0.09 0.10 0.07 0.28 -0.35 0.08 -0.07 13 1 -0.12 0.01 -0.04 -0.11 -0.14 0.04 -0.26 0.02 -0.05 14 1 -0.09 -0.17 -0.05 0.04 0.24 -0.04 -0.16 -0.22 -0.09 15 6 0.04 -0.06 0.00 0.10 0.00 -0.15 0.01 -0.01 -0.04 16 1 0.10 -0.26 -0.11 0.25 -0.04 -0.14 0.00 0.11 0.03 17 1 -0.02 -0.10 0.19 0.12 0.00 -0.18 0.05 0.01 -0.17 18 1 0.05 0.09 -0.13 0.04 0.04 -0.29 -0.02 -0.10 0.00 19 8 0.06 -0.02 0.01 0.12 0.00 -0.01 -0.02 -0.03 -0.01 20 8 0.00 0.00 -0.04 -0.02 0.02 0.19 -0.03 -0.04 0.09 21 8 -0.04 0.00 0.04 -0.07 0.05 -0.01 0.00 0.08 0.08 22 8 0.00 0.06 -0.03 -0.07 -0.12 -0.01 0.06 0.08 0.01 23 1 0.05 0.13 -0.09 0.08 0.01 -0.08 0.10 0.08 0.03 13 14 15 A A A Frequencies -- 348.8168 358.8702 398.5473 Red. masses -- 2.8389 2.5774 2.1543 Frc consts -- 0.2035 0.1956 0.2016 IR Inten -- 1.8541 2.3151 3.9357 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.09 -0.09 -0.19 0.21 -0.03 0.12 0.24 -0.17 2 6 0.06 0.04 0.00 -0.13 0.02 -0.10 0.04 0.06 -0.10 3 1 -0.04 0.02 -0.06 -0.11 -0.08 -0.17 -0.02 -0.15 -0.28 4 1 0.10 0.05 0.08 -0.21 0.03 -0.27 0.09 0.19 -0.16 5 6 0.03 0.03 0.07 -0.02 -0.04 0.00 0.01 -0.01 0.12 6 6 -0.06 -0.07 0.11 -0.02 -0.06 0.04 0.02 0.12 -0.01 7 1 -0.10 -0.12 0.47 -0.02 -0.10 0.22 0.05 0.19 -0.41 8 1 -0.20 -0.37 -0.06 -0.06 -0.23 -0.04 0.07 0.50 0.17 9 6 -0.04 0.12 -0.01 0.01 0.03 0.02 -0.02 -0.02 -0.01 10 1 0.04 0.20 0.00 0.04 0.05 0.02 -0.02 -0.01 -0.01 11 6 -0.09 0.11 0.00 -0.04 0.01 -0.02 0.04 0.02 0.01 12 1 -0.18 0.13 -0.10 -0.10 0.02 -0.07 0.12 -0.02 0.04 13 1 -0.02 0.17 0.01 -0.03 0.05 -0.02 0.05 0.01 0.01 14 1 -0.12 0.00 0.06 -0.04 -0.08 -0.01 0.04 0.12 0.01 15 6 0.11 -0.09 -0.02 0.02 0.20 -0.05 0.11 0.01 0.01 16 1 0.18 -0.12 -0.02 0.24 0.21 0.01 0.24 0.04 0.06 17 1 0.26 -0.13 -0.01 -0.24 0.31 -0.15 0.15 0.02 -0.08 18 1 0.00 -0.15 -0.15 0.11 0.42 -0.09 0.04 0.00 -0.10 19 8 0.05 -0.02 0.05 0.12 -0.11 0.03 -0.07 -0.06 0.09 20 8 0.03 0.01 -0.11 -0.02 -0.08 0.08 -0.03 -0.08 0.02 21 8 0.00 0.07 -0.10 0.04 0.01 -0.01 -0.04 -0.03 -0.03 22 8 -0.08 -0.13 0.03 0.03 0.01 0.02 -0.06 -0.04 -0.02 23 1 -0.07 -0.18 0.09 0.01 0.00 0.03 -0.05 -0.03 -0.03 16 17 18 A A A Frequencies -- 462.8913 515.9145 552.3852 Red. masses -- 3.0259 2.7336 3.7571 Frc consts -- 0.3820 0.4287 0.6754 IR Inten -- 8.6751 3.8283 6.2302 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.22 -0.04 -0.15 0.08 0.09 0.07 0.23 0.04 2 6 0.04 -0.05 0.01 -0.05 -0.06 -0.02 0.07 0.24 0.04 3 1 0.08 -0.03 0.04 -0.09 0.04 0.04 0.07 0.29 0.06 4 1 0.15 0.04 0.12 -0.20 -0.24 -0.11 0.05 0.20 0.04 5 6 -0.10 0.01 -0.03 0.14 -0.07 -0.06 0.10 0.18 -0.12 6 6 -0.04 0.05 0.08 0.16 -0.03 0.02 0.02 0.03 -0.04 7 1 -0.02 0.07 -0.08 0.22 -0.01 -0.16 -0.14 0.02 0.30 8 1 0.14 0.13 0.16 0.32 0.10 0.11 0.06 -0.32 -0.19 9 6 -0.10 -0.03 0.19 0.02 0.05 0.13 -0.04 -0.01 0.02 10 1 -0.04 0.06 0.20 0.07 0.15 0.14 -0.12 -0.02 0.01 11 6 0.00 0.15 -0.01 -0.06 0.08 -0.01 -0.01 0.03 0.00 12 1 0.27 -0.07 -0.22 -0.10 0.07 -0.13 0.08 -0.03 -0.03 13 1 -0.10 0.52 -0.04 -0.22 0.28 -0.04 -0.02 0.11 0.00 14 1 0.06 0.29 -0.13 0.01 -0.08 -0.15 0.00 0.10 -0.02 15 6 -0.09 0.00 -0.10 0.06 0.02 0.12 0.02 -0.02 0.02 16 1 -0.02 0.01 -0.07 -0.12 0.06 0.09 -0.30 -0.10 -0.11 17 1 -0.04 0.00 -0.14 -0.10 0.06 0.16 0.20 -0.14 0.24 18 1 -0.13 -0.02 -0.16 0.23 0.06 0.36 0.00 -0.18 0.14 19 8 0.10 -0.01 -0.01 -0.05 0.04 -0.09 -0.04 -0.13 -0.11 20 8 0.01 0.02 0.00 -0.01 0.02 0.02 -0.08 -0.17 0.14 21 8 0.07 -0.18 -0.05 -0.03 -0.02 -0.07 0.01 -0.06 0.01 22 8 0.01 0.03 -0.02 -0.10 -0.07 -0.03 0.01 0.02 -0.01 23 1 -0.16 -0.05 0.00 -0.09 -0.09 -0.01 -0.03 0.01 -0.02 19 20 21 A A A Frequencies -- 586.0039 767.1460 821.4029 Red. masses -- 3.6027 4.7432 2.8304 Frc consts -- 0.7289 1.6447 1.1251 IR Inten -- 4.8186 5.1155 4.7306 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.16 -0.07 -0.06 0.04 0.10 -0.06 -0.37 -0.10 2 6 0.04 0.04 0.01 0.04 0.11 0.00 -0.05 -0.16 -0.09 3 1 0.11 0.01 0.02 0.05 0.38 0.20 0.03 -0.09 0.00 4 1 0.18 0.18 0.11 -0.05 -0.10 0.06 0.00 -0.16 0.00 5 6 -0.09 0.06 -0.04 0.06 0.04 -0.11 0.03 0.08 -0.09 6 6 0.10 0.09 0.18 0.13 -0.15 -0.17 0.07 0.22 0.03 7 1 0.12 0.10 0.08 0.19 -0.15 -0.26 0.00 0.14 0.58 8 1 0.20 0.11 0.20 0.28 -0.09 -0.12 -0.10 -0.29 -0.24 9 6 0.19 0.03 0.06 0.03 0.01 0.05 0.03 0.04 -0.05 10 1 0.42 0.04 0.11 -0.12 0.09 0.02 -0.06 -0.13 -0.06 11 6 0.09 -0.12 -0.01 -0.01 0.03 0.02 -0.01 0.02 -0.02 12 1 -0.14 0.02 0.02 -0.10 0.06 -0.07 0.01 0.05 0.09 13 1 0.04 -0.20 -0.02 -0.19 0.17 -0.01 0.12 -0.12 0.01 14 1 0.10 -0.37 -0.02 0.07 -0.16 -0.13 -0.07 0.13 0.10 15 6 -0.16 0.02 -0.11 -0.13 0.01 -0.12 0.05 0.02 0.01 16 1 -0.21 0.01 -0.12 -0.17 0.03 -0.13 -0.11 0.02 -0.03 17 1 -0.14 0.00 -0.08 -0.15 0.02 -0.15 0.02 0.01 0.09 18 1 -0.16 0.00 -0.09 -0.11 0.02 -0.10 0.12 0.01 0.14 19 8 0.05 -0.04 -0.03 -0.07 -0.04 0.37 -0.03 -0.02 0.12 20 8 -0.01 -0.04 0.03 0.01 0.00 -0.08 0.00 0.00 -0.02 21 8 -0.07 0.10 -0.05 0.00 0.00 -0.01 -0.02 -0.11 0.06 22 8 -0.13 -0.10 -0.03 -0.01 -0.01 0.00 -0.04 0.00 -0.04 23 1 -0.02 -0.07 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.05 22 23 24 A A A Frequencies -- 864.6089 893.6104 953.7778 Red. masses -- 2.6456 1.7973 1.4697 Frc consts -- 1.1653 0.8456 0.7877 IR Inten -- 0.9602 0.6230 1.5887 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.22 -0.03 -0.02 0.11 0.07 0.05 0.49 0.08 2 6 0.00 0.06 0.08 0.04 0.04 0.00 0.04 -0.09 0.06 3 1 -0.02 -0.24 -0.14 -0.01 0.16 0.06 -0.21 -0.32 -0.22 4 1 0.11 0.32 0.01 -0.06 -0.11 -0.02 -0.16 -0.15 -0.27 5 6 -0.06 -0.08 0.13 0.05 -0.04 -0.01 0.08 0.01 0.06 6 6 0.14 0.01 -0.11 0.01 -0.04 0.13 0.01 0.02 0.00 7 1 0.26 -0.11 0.25 0.08 -0.01 -0.15 -0.01 0.02 0.06 8 1 -0.06 -0.23 -0.26 0.04 0.19 0.24 -0.05 0.00 -0.02 9 6 0.10 0.06 -0.04 0.01 -0.04 -0.10 -0.02 0.00 0.00 10 1 -0.14 -0.07 -0.08 0.20 -0.25 -0.07 -0.06 0.04 -0.01 11 6 -0.01 0.09 0.01 -0.08 0.12 -0.04 0.00 -0.02 0.01 12 1 -0.22 0.24 0.08 -0.14 0.25 0.25 0.07 -0.08 -0.04 13 1 -0.09 -0.01 0.00 0.23 -0.29 0.02 -0.01 0.05 0.00 14 1 0.00 -0.11 -0.01 -0.26 0.31 0.30 0.01 0.03 -0.02 15 6 -0.08 -0.02 0.00 -0.03 -0.01 -0.06 -0.06 0.08 -0.09 16 1 0.23 0.00 0.10 -0.18 0.04 -0.07 -0.37 -0.10 -0.27 17 1 -0.10 0.03 -0.18 -0.18 0.02 -0.04 0.18 -0.08 0.21 18 1 -0.16 0.07 -0.21 0.08 0.02 0.12 -0.17 -0.16 -0.05 19 8 0.00 0.03 -0.07 0.01 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 -0.14 0.08 0.00 -0.05 0.02 0.00 0.01 0.00 22 8 -0.05 0.00 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.08 0.00 -0.06 -0.03 0.01 -0.02 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 957.9816 985.5339 1017.5562 Red. masses -- 1.8114 1.7571 4.4169 Frc consts -- 0.9795 1.0055 2.6946 IR Inten -- 5.6300 3.0535 7.2393 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.08 0.00 0.06 -0.20 -0.14 -0.09 0.04 0.10 2 6 0.01 0.04 0.03 -0.08 -0.04 0.01 0.04 0.00 -0.04 3 1 0.02 -0.03 -0.01 0.03 -0.26 -0.10 -0.03 0.24 0.10 4 1 0.05 0.12 0.03 0.11 0.25 0.05 -0.12 -0.27 -0.04 5 6 0.03 -0.07 0.02 -0.07 0.09 0.00 -0.02 0.01 -0.01 6 6 0.13 0.06 0.03 0.11 -0.07 -0.02 -0.02 -0.05 0.01 7 1 0.17 0.00 0.23 0.06 -0.04 -0.08 0.11 -0.08 -0.09 8 1 0.12 -0.16 -0.07 0.46 -0.14 0.02 0.07 0.03 0.06 9 6 -0.11 -0.02 -0.02 -0.02 -0.08 -0.01 -0.03 0.03 0.01 10 1 -0.14 0.03 -0.03 0.13 -0.13 0.02 0.07 -0.03 0.03 11 6 -0.07 -0.10 -0.02 -0.06 0.04 -0.03 -0.04 -0.06 -0.03 12 1 0.38 -0.39 -0.11 0.01 0.03 0.09 0.22 -0.20 0.00 13 1 0.16 0.10 0.01 0.11 -0.08 0.01 0.19 -0.06 0.00 14 1 -0.11 0.39 0.06 -0.16 0.23 0.15 -0.11 0.26 0.09 15 6 -0.04 -0.06 -0.03 0.01 0.07 0.06 -0.03 0.04 0.07 16 1 0.06 0.09 0.09 0.08 -0.10 -0.03 0.22 -0.10 0.04 17 1 -0.34 0.08 -0.22 0.38 -0.07 0.17 0.29 -0.04 0.03 18 1 0.12 0.13 0.07 -0.23 -0.10 -0.18 -0.29 -0.05 -0.28 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.07 -0.03 -0.01 0.04 -0.05 0.28 0.06 0.19 22 8 0.01 0.00 0.01 0.03 0.00 0.03 -0.24 -0.01 -0.18 23 1 0.05 0.00 0.03 0.01 0.00 0.02 0.15 0.01 -0.03 28 29 30 A A A Frequencies -- 1034.6334 1094.8592 1123.0248 Red. masses -- 1.5477 1.7437 2.2654 Frc consts -- 0.9762 1.2315 1.6834 IR Inten -- 0.1778 4.4346 7.0881 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.10 -0.17 -0.04 -0.20 -0.02 0.08 0.24 0.01 2 6 -0.08 0.01 0.06 -0.03 0.04 -0.03 0.01 0.00 0.07 3 1 0.05 -0.34 -0.13 0.08 0.14 0.09 -0.08 -0.15 -0.09 4 1 0.18 0.45 0.09 0.07 0.08 0.13 0.01 0.12 -0.08 5 6 -0.01 0.00 -0.01 -0.07 -0.04 0.02 -0.04 -0.02 -0.08 6 6 -0.02 -0.04 -0.01 0.03 -0.06 0.04 -0.06 -0.01 -0.06 7 1 -0.13 0.01 -0.10 0.47 -0.19 -0.09 0.16 -0.09 -0.04 8 1 -0.02 0.03 0.02 -0.23 0.18 0.09 0.21 -0.08 -0.02 9 6 -0.01 -0.03 -0.01 0.02 0.14 -0.06 -0.09 0.17 0.15 10 1 -0.04 -0.02 -0.02 -0.15 0.20 -0.09 0.10 0.08 0.19 11 6 0.00 0.02 0.02 -0.03 -0.07 0.00 0.06 -0.05 -0.15 12 1 -0.04 0.03 -0.02 0.21 -0.23 -0.10 0.02 0.07 0.20 13 1 -0.07 0.05 0.00 0.07 0.11 0.01 0.40 -0.58 -0.08 14 1 0.03 -0.06 -0.03 0.00 0.13 -0.06 -0.11 -0.04 0.20 15 6 0.08 -0.02 -0.08 0.05 0.08 -0.02 0.04 -0.02 0.01 16 1 -0.36 0.08 -0.12 -0.24 -0.07 -0.17 0.03 0.02 0.03 17 1 -0.20 0.01 0.11 0.23 -0.06 0.28 -0.02 0.00 0.00 18 1 0.35 -0.02 0.38 -0.01 -0.14 0.10 0.11 0.02 0.09 19 8 0.01 0.00 0.02 0.02 0.01 0.00 -0.01 -0.01 0.02 20 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 21 8 0.08 0.03 0.04 -0.05 -0.06 0.03 -0.01 -0.05 -0.01 22 8 -0.06 0.00 -0.04 0.02 0.00 0.01 0.01 0.00 0.01 23 1 0.05 0.00 0.00 -0.05 0.00 -0.02 -0.06 -0.01 -0.01 31 32 33 A A A Frequencies -- 1151.4277 1193.0820 1232.6448 Red. masses -- 1.8555 2.4486 2.4251 Frc consts -- 1.4494 2.0536 2.1710 IR Inten -- 22.2892 43.3646 15.9386 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.11 -0.01 -0.13 -0.19 0.07 0.02 -0.40 -0.19 2 6 0.00 -0.01 0.04 0.01 0.04 -0.08 -0.11 0.00 -0.05 3 1 -0.05 -0.11 -0.06 0.10 0.31 0.16 0.24 -0.11 0.04 4 1 0.00 0.06 -0.06 0.02 -0.13 0.16 0.12 0.15 0.22 5 6 0.01 0.01 -0.05 -0.04 -0.12 0.16 0.27 0.03 0.10 6 6 -0.08 0.00 -0.08 0.00 0.06 -0.13 0.00 -0.06 -0.01 7 1 -0.17 0.03 -0.09 -0.01 0.00 0.18 -0.42 0.11 -0.06 8 1 -0.12 0.00 -0.10 -0.21 -0.13 -0.26 -0.15 0.17 0.06 9 6 0.19 0.02 0.02 0.02 -0.09 0.15 -0.01 0.09 0.05 10 1 0.64 0.12 0.11 0.24 -0.23 0.20 -0.06 0.21 0.04 11 6 -0.12 -0.02 0.02 -0.02 0.02 -0.05 0.00 -0.02 -0.05 12 1 0.25 -0.23 -0.03 -0.01 0.07 0.14 0.07 -0.03 0.05 13 1 0.11 0.25 0.05 0.10 -0.13 -0.01 0.15 -0.15 -0.02 14 1 -0.12 0.41 0.04 -0.12 0.07 0.15 -0.04 0.03 0.05 15 6 0.01 -0.03 0.01 0.04 0.06 -0.07 -0.09 0.01 -0.01 16 1 0.07 0.02 0.05 -0.31 -0.03 -0.20 -0.02 -0.05 -0.04 17 1 -0.05 0.01 -0.06 0.03 -0.03 0.24 -0.07 0.04 -0.16 18 1 0.05 0.04 0.01 0.03 -0.16 0.13 -0.24 0.02 -0.26 19 8 -0.01 -0.01 0.01 0.02 0.05 0.00 0.00 0.02 -0.02 20 8 0.00 0.02 0.00 -0.01 -0.04 -0.01 -0.01 -0.03 0.00 21 8 -0.05 -0.02 0.02 0.01 0.05 -0.05 -0.01 -0.02 0.01 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 0.00 0.03 -0.01 0.03 -0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1261.2878 1290.6231 1316.9222 Red. masses -- 2.4235 3.1979 2.2405 Frc consts -- 2.2716 3.1385 2.2894 IR Inten -- 3.4639 6.1251 13.5558 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.04 0.11 0.13 0.09 -0.09 -0.08 -0.07 0.08 2 6 0.04 -0.04 -0.03 -0.02 -0.01 0.07 0.04 -0.05 -0.02 3 1 -0.10 0.02 -0.04 -0.04 -0.18 -0.07 -0.14 -0.03 -0.08 4 1 -0.09 -0.24 -0.04 -0.01 0.15 -0.10 -0.10 -0.22 -0.09 5 6 -0.07 0.11 0.12 0.03 0.01 -0.16 -0.07 0.22 0.08 6 6 0.00 -0.04 -0.02 0.00 0.00 0.03 0.08 -0.09 -0.03 7 1 -0.26 0.07 -0.06 0.27 -0.09 0.00 0.01 -0.06 -0.06 8 1 0.66 -0.18 0.05 -0.62 0.23 -0.01 -0.44 0.23 0.01 9 6 -0.01 0.07 -0.07 0.04 -0.04 0.06 0.08 0.00 0.09 10 1 0.13 0.29 -0.04 -0.24 -0.29 0.01 -0.54 -0.13 -0.03 11 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.04 0.00 -0.05 12 1 0.02 -0.05 -0.06 0.01 0.02 0.07 0.07 0.00 0.14 13 1 0.02 0.00 0.01 0.00 0.02 0.00 0.13 -0.04 -0.02 14 1 0.04 0.00 -0.06 -0.04 0.03 0.05 -0.11 0.10 0.09 15 6 0.03 -0.05 -0.04 -0.02 0.00 0.04 0.02 -0.07 -0.02 16 1 -0.08 0.12 0.04 0.16 -0.04 0.06 -0.07 0.19 0.12 17 1 -0.21 0.01 0.01 0.13 -0.01 -0.07 -0.21 0.01 -0.05 18 1 0.17 0.03 0.14 -0.03 0.07 -0.06 0.15 0.14 0.02 19 8 0.05 0.15 0.00 0.07 0.23 0.05 -0.01 -0.06 -0.03 20 8 -0.05 -0.16 -0.02 -0.06 -0.22 -0.04 0.01 0.04 0.02 21 8 -0.01 -0.04 0.04 0.01 0.03 -0.03 0.00 0.02 -0.03 22 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 23 1 -0.03 0.01 -0.02 0.03 0.00 0.02 0.03 -0.01 0.02 37 38 39 A A A Frequencies -- 1355.4508 1381.9182 1405.5431 Red. masses -- 1.3313 1.1800 1.2761 Frc consts -- 1.4411 1.3277 1.4853 IR Inten -- 0.8020 2.8741 70.7078 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.19 -0.05 0.02 0.01 -0.02 -0.03 0.06 0.04 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 3 1 0.01 -0.14 -0.09 0.02 -0.01 0.01 -0.07 0.05 0.01 4 1 -0.08 -0.11 -0.02 -0.02 -0.02 -0.02 0.04 0.06 -0.02 5 6 0.06 0.10 0.05 -0.01 0.03 0.00 -0.03 0.02 -0.01 6 6 -0.05 0.00 -0.03 0.03 0.00 0.00 0.08 -0.02 -0.01 7 1 0.62 -0.24 0.01 0.15 -0.04 0.02 -0.12 0.04 0.04 8 1 -0.06 0.01 -0.03 -0.23 0.04 -0.04 -0.30 0.12 -0.03 9 6 -0.08 0.01 -0.02 -0.05 -0.07 -0.01 -0.07 -0.02 0.00 10 1 0.49 -0.33 0.09 0.22 0.67 0.04 0.30 0.24 0.07 11 6 0.01 0.01 0.04 0.04 0.00 -0.03 0.04 -0.02 -0.01 12 1 0.02 -0.05 -0.10 -0.15 0.13 0.05 -0.11 0.07 0.00 13 1 -0.08 0.00 0.03 -0.11 0.00 -0.05 -0.14 0.04 -0.04 14 1 0.07 -0.13 -0.07 -0.06 0.09 0.14 -0.03 0.08 0.11 15 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 16 1 -0.07 0.08 0.04 0.00 0.03 0.02 -0.04 0.02 0.01 17 1 -0.09 0.02 -0.07 0.00 -0.01 0.00 -0.01 0.01 -0.01 18 1 0.02 0.09 -0.07 0.01 0.04 -0.02 -0.01 0.02 -0.04 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.03 0.05 22 8 0.00 0.00 0.00 -0.02 0.02 0.01 0.04 -0.02 -0.01 23 1 -0.02 0.00 -0.01 0.49 -0.01 0.28 -0.69 0.01 -0.39 40 41 42 A A A Frequencies -- 1411.0139 1414.2314 1426.3667 Red. masses -- 1.2829 1.3216 1.3619 Frc consts -- 1.5048 1.5574 1.6325 IR Inten -- 12.0910 7.3634 47.9895 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.25 -0.03 0.01 -0.01 -0.03 0.00 -0.26 0.00 2 6 -0.02 -0.07 -0.02 -0.02 0.00 -0.01 0.01 0.07 0.02 3 1 0.06 0.19 0.19 0.08 -0.04 0.01 0.04 -0.28 -0.21 4 1 0.13 0.18 0.03 0.00 -0.03 0.06 -0.15 -0.26 0.05 5 6 0.02 0.03 0.02 0.04 0.01 0.03 0.02 -0.01 0.00 6 6 0.02 -0.01 -0.01 -0.07 0.02 0.00 -0.06 0.04 0.02 7 1 -0.01 -0.01 0.03 0.22 -0.08 -0.05 0.24 -0.05 -0.09 8 1 -0.09 0.07 0.00 0.18 -0.11 -0.01 0.06 -0.15 -0.05 9 6 -0.02 -0.01 0.00 0.03 0.00 0.01 0.06 -0.09 0.01 10 1 0.11 0.01 0.02 -0.17 -0.04 -0.02 -0.22 0.47 -0.04 11 6 -0.03 0.05 0.02 0.05 -0.10 -0.03 -0.04 0.07 -0.02 12 1 0.18 -0.12 -0.11 -0.35 0.23 0.23 0.23 -0.08 0.03 13 1 0.07 -0.20 0.03 -0.14 0.42 -0.07 0.12 -0.19 0.01 14 1 0.03 -0.20 -0.08 -0.07 0.38 0.17 -0.04 -0.23 0.01 15 6 -0.09 -0.01 -0.08 -0.06 0.00 -0.05 -0.02 0.00 -0.02 16 1 0.42 0.17 0.18 0.24 0.09 0.09 0.11 0.01 0.02 17 1 0.27 -0.21 0.30 0.15 -0.12 0.16 0.07 -0.04 0.05 18 1 0.21 0.07 0.33 0.12 0.03 0.20 0.04 0.00 0.09 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 0.01 0.00 0.00 0.02 0.02 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 23 1 0.01 0.00 0.00 -0.13 0.00 -0.08 -0.30 0.00 -0.17 43 44 45 A A A Frequencies -- 1435.6514 1465.2680 1484.3683 Red. masses -- 1.3558 1.0856 1.0640 Frc consts -- 1.6465 1.3733 1.3813 IR Inten -- 1.8145 5.0845 1.8483 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.39 -0.09 -0.01 -0.13 0.02 0.25 0.20 -0.26 2 6 -0.04 -0.10 -0.03 0.01 0.01 0.01 -0.03 0.03 0.01 3 1 0.12 0.30 0.32 -0.12 0.01 -0.05 0.49 -0.15 0.11 4 1 0.20 0.28 0.02 -0.02 0.04 -0.09 -0.18 -0.33 0.07 5 6 0.02 0.03 0.02 0.00 -0.01 0.00 -0.03 -0.02 -0.02 6 6 -0.08 0.02 -0.01 -0.03 -0.02 -0.07 0.01 -0.01 -0.02 7 1 0.34 -0.13 0.04 0.00 -0.16 0.65 -0.09 -0.01 0.19 8 1 0.19 -0.04 0.03 0.23 0.54 0.27 0.06 0.16 0.08 9 6 0.05 -0.06 0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 10 1 -0.18 0.20 -0.04 -0.04 0.06 -0.02 -0.01 -0.03 -0.01 11 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.08 0.00 0.08 0.03 -0.01 0.00 -0.03 -0.02 -0.10 13 1 0.05 0.00 0.00 -0.07 0.00 -0.01 -0.06 -0.07 0.00 14 1 -0.04 -0.08 0.03 -0.04 0.00 0.08 0.00 0.07 0.02 15 6 0.04 -0.02 0.03 -0.01 0.01 0.00 0.03 -0.02 -0.01 16 1 -0.28 -0.01 -0.05 0.07 -0.14 -0.08 -0.10 0.32 0.17 17 1 -0.13 0.09 -0.16 0.05 0.02 -0.11 -0.08 -0.07 0.29 18 1 -0.07 0.07 -0.22 0.05 -0.03 0.13 -0.09 0.04 -0.23 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.14 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 -0.01 46 47 48 A A A Frequencies -- 1492.7718 1494.3031 1500.2901 Red. masses -- 1.0560 1.0545 1.0695 Frc consts -- 1.3864 1.3873 1.4183 IR Inten -- 1.5108 6.1783 4.0126 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.10 -0.19 -0.21 0.16 0.21 -0.07 -0.29 0.09 2 6 0.00 0.00 0.02 0.00 0.01 -0.03 0.02 0.00 0.02 3 1 0.00 0.11 0.10 0.07 -0.18 -0.12 -0.39 0.14 -0.07 4 1 -0.13 0.01 -0.27 0.13 -0.08 0.37 0.04 0.26 -0.23 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 -0.04 -0.01 6 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 7 1 -0.03 0.01 0.02 -0.06 0.01 0.09 -0.01 0.00 0.04 8 1 -0.03 0.02 0.00 0.01 0.08 0.03 0.07 0.00 0.02 9 6 -0.03 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 10 1 0.10 0.01 0.00 0.08 -0.02 0.00 -0.04 0.03 -0.01 11 6 -0.03 -0.01 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 12 1 0.15 0.07 0.51 0.08 0.05 0.34 0.01 -0.01 -0.01 13 1 0.28 0.40 0.02 0.22 0.27 0.02 -0.03 -0.02 -0.01 14 1 0.03 -0.32 -0.10 0.04 -0.20 -0.11 -0.01 0.00 0.03 15 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.03 -0.02 16 1 0.13 0.01 0.02 -0.23 0.09 0.02 -0.18 0.45 0.23 17 1 -0.21 0.03 0.13 0.31 -0.08 -0.10 0.04 -0.13 0.35 18 1 -0.11 -0.23 0.03 0.14 0.37 -0.11 -0.07 0.19 -0.34 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 0.04 0.00 0.02 0.01 0.00 0.01 49 50 51 A A A Frequencies -- 1508.9662 1519.4793 3039.2577 Red. masses -- 1.0496 1.0581 1.0842 Frc consts -- 1.4081 1.4393 5.9006 IR Inten -- 8.8454 9.6909 14.5267 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.05 0.05 0.29 -0.15 -0.29 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 3 1 0.02 -0.03 -0.02 0.06 0.15 0.15 0.00 0.00 0.00 4 1 0.04 -0.01 0.08 -0.22 -0.04 -0.37 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 7 1 -0.04 0.03 -0.06 -0.08 0.04 -0.07 -0.01 -0.03 0.00 8 1 0.03 -0.05 -0.01 0.01 -0.08 -0.03 0.03 0.06 -0.12 9 6 0.01 0.03 -0.02 0.00 0.01 0.00 0.01 0.00 -0.08 10 1 0.02 -0.12 -0.02 0.00 -0.02 0.00 -0.18 0.00 0.96 11 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.38 -0.15 0.13 0.05 -0.02 0.00 0.02 0.02 -0.01 13 1 -0.52 0.11 -0.10 -0.07 0.00 -0.01 0.01 0.00 -0.11 14 1 -0.27 -0.29 0.56 -0.04 -0.02 0.07 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 16 1 0.02 0.01 0.01 -0.21 -0.09 -0.09 0.00 0.00 0.01 17 1 -0.04 0.01 0.03 0.42 -0.05 -0.27 0.00 0.01 0.00 18 1 -0.02 -0.04 -0.01 0.24 0.40 0.05 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 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 0.04 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3054.4752 3060.4540 3066.8646 Red. masses -- 1.0367 1.0357 1.0379 Frc consts -- 5.6988 5.7154 5.7518 IR Inten -- 13.6977 9.6774 16.1587 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.07 -0.01 0.07 -0.36 0.03 -0.34 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.02 3 1 0.00 0.00 0.00 0.04 0.06 -0.09 -0.17 -0.27 0.40 4 1 0.00 0.00 0.00 -0.11 0.06 0.05 0.51 -0.28 -0.24 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 7 1 -0.02 -0.05 -0.01 -0.02 -0.06 -0.01 -0.05 -0.13 -0.02 8 1 0.01 0.03 -0.06 0.02 0.05 -0.10 0.05 0.10 -0.20 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.04 0.01 0.00 -0.03 0.01 0.00 -0.03 11 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.29 0.48 -0.16 -0.01 -0.01 0.00 -0.01 -0.01 0.00 13 1 -0.10 0.01 0.66 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.39 -0.01 -0.21 0.01 0.00 0.00 0.01 0.00 0.01 15 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.01 0.00 -0.01 16 1 0.00 0.00 0.00 -0.13 -0.30 0.48 -0.02 -0.05 0.08 17 1 0.00 0.00 0.00 0.13 0.47 0.13 0.02 0.08 0.02 18 1 0.00 0.00 0.00 0.45 -0.26 -0.28 0.07 -0.04 -0.04 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 -- 3071.7059 3122.7188 3130.4121 Red. masses -- 1.0609 1.1002 1.1021 Frc consts -- 5.8977 6.3210 6.3633 IR Inten -- 11.8160 2.1364 19.4031 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.07 0.10 -0.01 -0.01 0.01 0.00 0.01 -0.01 4 1 0.13 -0.07 -0.06 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.07 -0.03 -0.08 0.02 0.01 0.02 -0.01 7 1 0.16 0.45 0.07 0.27 0.77 0.15 -0.07 -0.19 -0.04 8 1 -0.16 -0.34 0.71 0.09 0.19 -0.43 -0.02 -0.05 0.12 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.02 0.00 0.12 0.00 0.00 -0.01 -0.02 0.00 0.10 11 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.05 -0.07 12 1 0.03 0.04 -0.01 -0.09 -0.16 0.05 -0.34 -0.58 0.18 13 1 -0.01 0.00 0.03 -0.02 0.00 0.16 -0.09 0.02 0.64 14 1 -0.04 0.00 -0.02 -0.03 0.00 -0.02 0.08 0.01 0.02 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.02 -0.05 0.08 -0.02 -0.04 0.06 0.01 0.02 -0.03 17 1 0.03 0.10 0.03 -0.01 -0.06 -0.02 0.01 0.02 0.01 18 1 0.10 -0.06 -0.06 -0.02 0.01 0.01 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.8341 3145.8656 3150.4476 Red. masses -- 1.1029 1.1025 1.1029 Frc consts -- 6.4020 6.4285 6.4494 IR Inten -- 7.3802 27.0323 10.4487 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.00 -0.07 0.34 -0.02 0.34 0.02 0.00 0.01 2 6 0.03 0.00 -0.01 -0.09 0.01 0.02 0.00 0.00 -0.01 3 1 -0.06 -0.11 0.15 0.12 0.23 -0.32 -0.03 -0.04 0.06 4 1 -0.19 0.11 0.09 0.56 -0.32 -0.28 -0.05 0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.02 0.05 0.01 0.01 0.03 0.01 0.02 0.05 0.01 8 1 0.01 0.02 -0.05 0.01 0.01 -0.03 0.01 0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 1 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.03 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.04 15 6 -0.05 0.00 0.07 -0.02 -0.01 0.02 0.00 -0.09 -0.01 16 1 0.14 0.36 -0.55 0.05 0.13 -0.20 0.08 0.16 -0.28 17 1 -0.01 -0.01 0.01 0.01 0.05 0.02 0.22 0.78 0.22 18 1 0.50 -0.30 -0.30 0.15 -0.09 -0.08 -0.30 0.16 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 -- 3152.2591 3155.1984 3825.7432 Red. masses -- 1.1014 1.1020 1.0686 Frc consts -- 6.4483 6.4637 9.2147 IR Inten -- 11.8410 15.3142 26.7558 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.51 -0.03 0.47 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.03 -0.08 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.25 -0.38 0.54 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.07 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.29 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.00 0.27 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.79 0.01 0.41 0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 0.01 0.02 -0.03 -0.02 -0.04 0.07 0.00 0.00 0.00 17 1 0.02 0.08 0.02 -0.01 -0.05 -0.02 0.00 0.00 0.00 18 1 -0.03 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.72 0.63 ------------------- - 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 -- 900.352412180.595572508.09378 X 0.99858 -0.04911 0.02050 Y 0.04785 0.99716 0.05814 Z -0.02329 -0.05708 0.99810 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09620 0.03972 0.03453 Rotational constants (GHZ): 2.00448 0.82764 0.71957 Zero-point vibrational energy 508173.5 (Joules/Mol) 121.45637 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.89 103.15 142.06 198.31 277.87 (Kelvin) 320.35 323.70 351.60 375.65 383.21 411.73 450.42 501.87 516.33 573.42 666.00 742.28 794.76 843.13 1103.75 1181.81 1243.98 1285.70 1372.27 1378.32 1417.96 1464.03 1488.60 1575.26 1615.78 1656.65 1716.58 1773.50 1814.71 1856.92 1894.75 1950.19 1988.27 2022.26 2030.13 2034.76 2052.22 2065.58 2108.19 2135.67 2147.76 2149.97 2158.58 2171.06 2186.19 4372.81 4394.70 4403.31 4412.53 4419.49 4492.89 4503.96 4516.08 4526.19 4532.79 4535.39 4539.62 5504.38 Zero-point correction= 0.193553 (Hartree/Particle) Thermal correction to Energy= 0.205851 Thermal correction to Enthalpy= 0.206795 Thermal correction to Gibbs Free Energy= 0.155002 Sum of electronic and zero-point Energies= -536.992647 Sum of electronic and thermal Energies= -536.980349 Sum of electronic and thermal Enthalpies= -536.979405 Sum of electronic and thermal Free Energies= -537.031198 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.173 44.420 109.008 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.978 Vibrational 127.396 38.458 36.745 Vibration 1 0.595 1.979 4.961 Vibration 2 0.598 1.968 4.106 Vibration 3 0.604 1.950 3.479 Vibration 4 0.614 1.916 2.834 Vibration 5 0.635 1.849 2.198 Vibration 6 0.648 1.807 1.937 Vibration 7 0.650 1.803 1.919 Vibration 8 0.660 1.772 1.771 Vibration 9 0.669 1.744 1.654 Vibration 10 0.672 1.735 1.620 Vibration 11 0.684 1.699 1.497 Vibration 12 0.701 1.649 1.346 Vibration 13 0.726 1.578 1.172 Vibration 14 0.734 1.557 1.127 Vibration 15 0.765 1.473 0.968 Vibration 16 0.821 1.332 0.758 Vibration 17 0.871 1.215 0.620 Vibration 18 0.908 1.134 0.539 Vibration 19 0.943 1.062 0.474 Q Log10(Q) Ln(Q) Total Bot 0.506049D-71 -71.295808 -164.164664 Total V=0 0.539791D+18 17.732226 40.829959 Vib (Bot) 0.445205D-85 -85.351440 -196.528954 Vib (Bot) 1 0.444799D+01 0.648164 1.492452 Vib (Bot) 2 0.287614D+01 0.458810 1.056448 Vib (Bot) 3 0.207903D+01 0.317860 0.731900 Vib (Bot) 4 0.147612D+01 0.169121 0.389416 Vib (Bot) 5 0.103510D+01 0.014982 0.034497 Vib (Bot) 6 0.887387D+00 -0.051887 -0.119474 Vib (Bot) 7 0.877331D+00 -0.056836 -0.130871 Vib (Bot) 8 0.800773D+00 -0.096490 -0.222177 Vib (Bot) 9 0.743526D+00 -0.128704 -0.296352 Vib (Bot) 10 0.726959D+00 -0.138490 -0.318885 Vib (Bot) 11 0.669642D+00 -0.174157 -0.401012 Vib (Bot) 12 0.602937D+00 -0.219728 -0.505943 Vib (Bot) 13 0.529335D+00 -0.276269 -0.636133 Vib (Bot) 14 0.511127D+00 -0.291471 -0.671137 Vib (Bot) 15 0.447690D+00 -0.349022 -0.803654 Vib (Bot) 16 0.366567D+00 -0.435846 -1.003573 Vib (Bot) 17 0.314040D+00 -0.503015 -1.158235 Vib (Bot) 18 0.283449D+00 -0.547525 -1.260723 Vib (Bot) 19 0.258471D+00 -0.587588 -1.352972 Vib (V=0) 0.474890D+04 3.676593 8.465669 Vib (V=0) 1 0.497600D+01 0.696881 1.604627 Vib (V=0) 2 0.341928D+01 0.533934 1.229429 Vib (V=0) 3 0.263831D+01 0.421325 0.970137 Vib (V=0) 4 0.205850D+01 0.313551 0.721978 Vib (V=0) 5 0.164953D+01 0.217361 0.500493 Vib (V=0) 6 0.151856D+01 0.181431 0.417759 Vib (V=0) 7 0.150981D+01 0.178921 0.411982 Vib (V=0) 8 0.144405D+01 0.159583 0.367455 Vib (V=0) 9 0.139601D+01 0.144888 0.333617 Vib (V=0) 10 0.138231D+01 0.140605 0.323755 Vib (V=0) 11 0.133572D+01 0.125714 0.289467 Vib (V=0) 12 0.128328D+01 0.108323 0.249422 Vib (V=0) 13 0.122815D+01 0.089250 0.205505 Vib (V=0) 14 0.121502D+01 0.084583 0.194759 Vib (V=0) 15 0.117114D+01 0.068608 0.157976 Vib (V=0) 16 0.111998D+01 0.049209 0.113308 Vib (V=0) 17 0.109044D+01 0.037602 0.086583 Vib (V=0) 18 0.107476D+01 0.031309 0.072093 Vib (V=0) 19 0.106286D+01 0.026475 0.060960 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.794350D+06 5.900012 13.585280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001105 0.000004009 -0.000000655 2 6 0.000000612 0.000006531 0.000011064 3 1 -0.000001020 -0.000002840 -0.000000164 4 1 -0.000004113 0.000001523 -0.000000555 5 6 0.000014799 -0.000037938 0.000040701 6 6 -0.000005245 -0.000004260 -0.000001061 7 1 0.000000034 -0.000002335 0.000001260 8 1 0.000000039 -0.000000644 0.000000651 9 6 0.000008394 -0.000020587 0.000000186 10 1 0.000003676 0.000001092 0.000000465 11 6 0.000004882 0.000001524 -0.000002565 12 1 0.000000262 -0.000002908 -0.000001114 13 1 0.000001997 -0.000003426 0.000000230 14 1 0.000007114 -0.000000497 -0.000002228 15 6 0.000003617 -0.000003883 -0.000004660 16 1 0.000001262 0.000000044 0.000001376 17 1 0.000003510 0.000000207 -0.000001052 18 1 -0.000002873 -0.000000954 -0.000000154 19 8 -0.000011213 0.000015530 -0.000024651 20 8 -0.000009109 0.000027165 -0.000013693 21 8 -0.000015917 0.000008716 -0.000005157 22 8 0.000016857 0.000023456 0.000006231 23 1 -0.000016461 -0.000009527 -0.000004455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040701 RMS 0.000010683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058050 RMS 0.000008949 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 --- 0.00192 0.00268 0.00292 0.00308 0.00434 Eigenvalues --- 0.00587 0.00714 0.01026 0.03353 0.03643 Eigenvalues --- 0.03731 0.03950 0.04346 0.04444 0.04460 Eigenvalues --- 0.04509 0.04541 0.04626 0.05648 0.06692 Eigenvalues --- 0.07190 0.07481 0.07809 0.10982 0.12332 Eigenvalues --- 0.12431 0.12680 0.13157 0.13289 0.13883 Eigenvalues --- 0.14266 0.14563 0.15207 0.17699 0.17985 Eigenvalues --- 0.18450 0.18998 0.19290 0.21043 0.23988 Eigenvalues --- 0.27034 0.28031 0.29341 0.30100 0.31270 Eigenvalues --- 0.32311 0.33648 0.33781 0.34004 0.34205 Eigenvalues --- 0.34230 0.34323 0.34410 0.34559 0.34721 Eigenvalues --- 0.34892 0.34995 0.35075 0.35637 0.36847 Eigenvalues --- 0.42855 0.52474 0.53398 Angle between quadratic step and forces= 67.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011925 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 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R2 2.05667 0.00000 0.00000 -0.00001 -0.00001 2.05667 R3 2.05869 0.00000 0.00000 -0.00001 -0.00001 2.05868 R4 2.86634 0.00001 0.00000 0.00006 0.00006 2.86640 R5 2.88444 0.00000 0.00000 0.00003 0.00003 2.88448 R6 2.87024 0.00001 0.00000 0.00005 0.00005 2.87028 R7 2.80528 -0.00006 0.00000 -0.00029 -0.00029 2.80499 R8 2.05902 0.00000 0.00000 0.00000 0.00000 2.05902 R9 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R10 2.88021 -0.00001 0.00000 -0.00003 -0.00003 2.88018 R11 2.06844 0.00000 0.00000 0.00000 0.00000 2.06843 R12 2.86605 0.00000 0.00000 -0.00002 -0.00002 2.86603 R13 2.70150 0.00003 0.00000 0.00008 0.00008 2.70158 R14 2.05984 0.00000 0.00000 0.00001 0.00001 2.05985 R15 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R16 2.05548 -0.00001 0.00000 -0.00001 -0.00001 2.05547 R17 2.05908 0.00000 0.00000 0.00000 0.00000 2.05907 R18 2.05666 0.00000 0.00000 0.00000 0.00000 2.05666 R19 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05871 R20 2.45146 -0.00003 0.00000 -0.00001 -0.00001 2.45145 R21 2.68958 0.00000 0.00000 -0.00002 -0.00002 2.68956 R22 1.81895 -0.00001 0.00000 -0.00003 -0.00003 1.81892 A1 1.88550 0.00000 0.00000 -0.00001 -0.00001 1.88549 A2 1.89656 0.00000 0.00000 -0.00001 -0.00001 1.89655 A3 1.94091 0.00001 0.00000 0.00002 0.00002 1.94093 A4 1.90219 0.00000 0.00000 0.00001 0.00001 1.90220 A5 1.91437 0.00000 0.00000 -0.00002 -0.00002 1.91434 A6 1.92349 0.00000 0.00000 0.00002 0.00002 1.92351 A7 2.00103 0.00000 0.00000 -0.00003 -0.00003 2.00100 A8 1.95160 0.00000 0.00000 -0.00002 -0.00002 1.95157 A9 1.79241 0.00000 0.00000 0.00002 0.00002 1.79243 A10 1.93296 -0.00001 0.00000 -0.00005 -0.00005 1.93291 A11 1.89103 0.00000 0.00000 0.00003 0.00003 1.89106 A12 1.88535 0.00000 0.00000 0.00007 0.00007 1.88543 A13 1.87448 0.00000 0.00000 0.00000 0.00000 1.87448 A14 1.89294 0.00000 0.00000 0.00001 0.00001 1.89295 A15 2.03804 0.00000 0.00000 -0.00002 -0.00002 2.03802 A16 1.86456 0.00000 0.00000 0.00001 0.00001 1.86457 A17 1.89530 0.00000 0.00000 -0.00001 -0.00001 1.89529 A18 1.89141 0.00000 0.00000 0.00001 0.00001 1.89141 A19 1.92537 0.00000 0.00000 -0.00001 -0.00001 1.92536 A20 1.95785 -0.00001 0.00000 -0.00003 -0.00003 1.95782 A21 1.82960 0.00000 0.00000 -0.00001 -0.00001 1.82959 A22 1.91653 0.00000 0.00000 0.00004 0.00004 1.91657 A23 1.89014 0.00000 0.00000 -0.00002 -0.00002 1.89012 A24 1.94182 0.00001 0.00000 0.00002 0.00002 1.94184 A25 1.91809 0.00000 0.00000 0.00001 0.00001 1.91810 A26 1.92587 0.00000 0.00000 0.00002 0.00002 1.92588 A27 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A28 1.89776 0.00000 0.00000 -0.00003 -0.00003 1.89774 A29 1.89467 0.00000 0.00000 -0.00001 -0.00001 1.89466 A30 1.89821 0.00000 0.00000 0.00001 0.00001 1.89822 A31 1.91032 0.00000 0.00000 -0.00001 -0.00001 1.91031 A32 1.93221 0.00000 0.00000 0.00004 0.00004 1.93225 A33 1.92930 0.00000 0.00000 -0.00002 -0.00002 1.92928 A34 1.89772 0.00000 0.00000 0.00000 0.00000 1.89772 A35 1.89354 0.00000 0.00000 -0.00001 -0.00001 1.89354 A36 1.90004 0.00000 0.00000 -0.00001 -0.00001 1.90003 A37 1.98079 -0.00004 0.00000 -0.00010 -0.00010 1.98069 A38 1.89284 0.00002 0.00000 0.00005 0.00005 1.89289 A39 1.77046 0.00002 0.00000 0.00010 0.00010 1.77056 D1 1.05849 0.00000 0.00000 0.00014 0.00014 1.05862 D2 -3.00586 0.00000 0.00000 0.00002 0.00002 -3.00584 D3 -0.98855 0.00000 0.00000 0.00011 0.00011 -0.98844 D4 -1.02604 0.00000 0.00000 0.00016 0.00016 -1.02589 D5 1.19279 0.00000 0.00000 0.00004 0.00004 1.19283 D6 -3.07308 0.00000 0.00000 0.00013 0.00013 -3.07295 D7 -3.12034 0.00000 0.00000 0.00015 0.00015 -3.12019 D8 -0.90150 0.00000 0.00000 0.00003 0.00003 -0.90146 D9 1.11581 0.00000 0.00000 0.00012 0.00012 1.11594 D10 -3.02825 0.00000 0.00000 -0.00007 -0.00007 -3.02832 D11 1.24574 0.00000 0.00000 -0.00009 -0.00009 1.24565 D12 -0.89610 0.00000 0.00000 -0.00010 -0.00010 -0.89620 D13 1.02660 0.00000 0.00000 0.00003 0.00003 1.02663 D14 -0.98260 0.00000 0.00000 0.00001 0.00001 -0.98259 D15 -3.12443 0.00000 0.00000 0.00000 0.00000 -3.12443 D16 -1.03829 0.00000 0.00000 -0.00005 -0.00005 -1.03834 D17 -3.04749 0.00000 0.00000 -0.00007 -0.00007 -3.04755 D18 1.09386 0.00000 0.00000 -0.00007 -0.00007 1.09379 D19 -1.11244 0.00000 0.00000 0.00025 0.00025 -1.11219 D20 3.07911 0.00000 0.00000 0.00022 0.00022 3.07933 D21 0.97223 0.00000 0.00000 0.00022 0.00022 0.97245 D22 1.14263 0.00000 0.00000 0.00015 0.00015 1.14278 D23 -0.94900 0.00000 0.00000 0.00012 0.00012 -0.94888 D24 -3.05588 0.00000 0.00000 0.00012 0.00012 -3.05576 D25 -3.07221 0.00000 0.00000 0.00019 0.00019 -3.07202 D26 1.11934 0.00000 0.00000 0.00017 0.00017 1.11951 D27 -0.98754 0.00000 0.00000 0.00017 0.00017 -0.98737 D28 -3.13492 0.00000 0.00000 0.00017 0.00017 -3.13475 D29 1.02455 0.00000 0.00000 0.00018 0.00018 1.02474 D30 -1.07035 0.00000 0.00000 0.00019 0.00019 -1.07017 D31 -0.56384 0.00000 0.00000 0.00009 0.00009 -0.56375 D32 -2.70643 0.00000 0.00000 0.00006 0.00006 -2.70637 D33 1.46736 0.00000 0.00000 0.00006 0.00006 1.46742 D34 1.55743 0.00000 0.00000 0.00007 0.00007 1.55749 D35 -0.58516 0.00000 0.00000 0.00004 0.00004 -0.58512 D36 -2.69456 0.00000 0.00000 0.00004 0.00004 -2.69452 D37 -2.70647 0.00000 0.00000 0.00008 0.00008 -2.70639 D38 1.43413 0.00000 0.00000 0.00005 0.00005 1.43418 D39 -0.67527 0.00000 0.00000 0.00005 0.00005 -0.67522 D40 1.15707 0.00000 0.00000 0.00004 0.00004 1.15711 D41 -0.93559 0.00000 0.00000 0.00005 0.00005 -0.93554 D42 -3.03556 0.00000 0.00000 0.00003 0.00003 -3.03553 D43 -0.99051 0.00000 0.00000 0.00004 0.00004 -0.99047 D44 -3.08317 0.00000 0.00000 0.00005 0.00005 -3.08311 D45 1.10005 0.00000 0.00000 0.00003 0.00003 1.10008 D46 -3.08281 0.00000 0.00000 0.00002 0.00002 -3.08279 D47 1.10772 0.00000 0.00000 0.00003 0.00003 1.10775 D48 -0.99225 0.00000 0.00000 0.00001 0.00001 -0.99224 D49 -2.98997 0.00000 0.00000 0.00021 0.00021 -2.98975 D50 -0.93462 0.00000 0.00000 0.00019 0.00019 -0.93442 D51 1.17326 0.00001 0.00000 0.00024 0.00024 1.17351 D52 1.85923 0.00000 0.00000 0.00017 0.00017 1.85940 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.721651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5264 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5189 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4845 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5241 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5167 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4296 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2973 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4233 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9625 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0312 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6646 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2061 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9877 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.685 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2079 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6508 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.8183 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.6976 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.7506 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.3483 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.0227 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3997 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4574 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.771 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8314 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5925 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3695 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3155 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.1766 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.8283 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.809 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.2971 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.258 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.8983 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.3439 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5007 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7338 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.5568 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7596 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4533 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7075 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5409 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7311 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.492 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8644 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4906 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.452 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.4401 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.6469 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -172.223 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.6396 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -58.788 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 68.3421 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.0745 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -178.7821 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -51.652 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 63.9314 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -173.506 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 71.3755 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -51.3427 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 58.8198 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -56.2986 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -179.0168 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -59.4896 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -174.6081 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 62.6737 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -63.7383 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.42 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.7048 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.4681 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.3736 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.0888 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.0247 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 64.1335 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -56.5817 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -179.6177 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 58.7026 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -61.3268 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -32.3057 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -155.067 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 84.0737 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 89.234 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -33.5273 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -154.3867 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -155.0694 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 82.1694 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -38.69 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 66.2952 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -53.6054 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -173.9247 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -56.752 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.6525 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 63.0281 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -176.6319 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 63.4675 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -56.8518 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -171.3125 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -53.5496 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 67.2231 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 106.5262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE235\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,0.1043728521,1.7558286061,1.0567230309\C,0.8919048 119,1.7905286631,0.3067088491\H,0.5309792025,2.380374748,-0.5337125411 \H,1.7624836683,2.2835100734,0.7378494622\C,1.2598635251,0.3974883672, -0.1673542429\C,0.1163729592,-0.3762678019,-0.8181799919\H,0.473007939 7,-1.3886911372,-1.0052852893\H,-0.0928647368,0.0704404553,-1.79257181 51\C,-1.1896475624,-0.4577591433,-0.0367201519\H,-0.9886503752,-0.4693 906712,1.0391728375\C,-2.0107940493,-1.6741206483,-0.4193583669\H,-1.4 909011205,-2.582989795,-0.116348758\H,-2.1660659478,-1.7026133994,-1.4 986681744\H,-2.9803758543,-1.6494385203,0.0730042633\C,2.4815404677,0. 4125962881,-1.0696967451\H,2.2564304044,0.9742004024,-1.9758922533\H,2 .7669702683,-0.6001052887,-1.3479770123\H,3.3220455578,0.8899552665,-0 .5671755298\O,1.6299907293,-0.2897456458,1.0953548554\O,1.9954617663,- 1.522753743,0.9250655735\O,-1.88036007,0.753728068,-0.3511795647\O,-3. 0211272392,0.8542671483,0.4939371739\H,-2.7444621971,1.5428227077,1.10 69943909\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1862003\S2=0.7546 48\S2-1=0.\S2A=0.750014\RMSD=5.911e-09\RMSF=1.068e-05\ZeroPoint=0.1935 531\Thermal=0.2058511\Dipole=0.1418609,0.6606309,-0.2811471\DipoleDeri v=-0.0201354,0.0251506,0.1118545,0.0070249,0.0479313,0.0165249,0.12643 62,-0.0136631,-0.0182381,0.0266519,0.0434496,0.0183202,0.038119,-0.066 1327,-0.0036227,0.0018081,-0.0282696,0.0008871,0.0717068,0.0398391,-0. 0391485,0.0320795,0.0203261,0.0353635,-0.0409302,0.0719405,-0.0330489, -0.0770353,-0.0987109,-0.0644778,-0.0558431,0.0158752,-0.0351355,-0.04 96919,-0.0543773,0.0537386,0.4614013,-0.0621066,0.0215393,-0.0299415,0 .4798968,-0.1005185,0.0998821,-0.1562518,0.4050781,-0.0278153,0.000555 4,0.0201513,0.0130302,-0.1166669,-0.0270528,0.0310932,0.0120557,0.0350 436,0.0120114,0.0303244,0.0276203,0.008381,-0.0535554,-0.0557488,0.018 9699,-0.0194747,0.0732438,0.036295,0.0043356,-0.0448812,-0.0236471,0.0 672013,0.0763163,-0.0189574,0.0647177,-0.0501507,0.4427666,-0.0559677, 0.0325584,-0.1546265,0.6752554,0.0541541,0.051805,-0.0335465,0.2236598 ,0.0207936,-0.0079467,-0.015603,0.0296849,-0.0271871,-0.0643072,-0.059 6822,0.0051346,-0.1239537,-0.0703563,-0.1099196,0.00101,-0.0215122,-0. 0820526,-0.0322278,-0.0041332,-0.032326,0.0984469,0.0257713,0.0971808, -0.0389203,0.0614835,-0.0604946,0.0187675,-0.033857,0.037721,0.0518002 ,0.0628025,-0.0181906,-0.0000491,-0.0162442,0.0469402,0.0322834,-0.040 8097,-0.0325741,-0.1233423,-0.081976,-0.0502039,0.0473406,-0.0121565,0 .0765924,-0.0136022,0.0697701,0.0014455,0.0343099,-0.0877334,0.034453, 0.0795068,0.0259516,-0.0128379,0.0065154,0.015716,0.011892,-0.0011473, 0.0604976,0.0217222,-0.0508246,0.014857,0.0352929,0.0810377,-0.024841, 0.0893897,-0.0474118,0.0505417,0.0078034,0.025671,0.0505947,-0.0561956 ,-0.0694633,0.019083,-0.0262549,0.0593262,-0.0716936,-0.0634018,-0.020 8028,-0.0804977,0.0358366,-0.0346838,-0.0734044,-0.0561323,0.0192671,- 0.2529861,0.0750006,-0.0166579,0.0871888,-0.440062,-0.0048293,-0.01548 27,0.027964,-0.2606791,-0.183964,-0.0348323,-0.0398677,-0.0460801,-0.0 175951,0.1193404,-0.0483055,0.0857431,-0.2019132,-0.2580274,0.0250533, -0.045501,-0.0378598,-0.5332231,-0.000732,-0.1903879,0.0879368,-0.1779 457,-0.3713942,0.1739487,0.036741,0.1974172,-0.2870602,0.0519508,0.183 8606,0.0056929,-0.2475165,0.2318773,-0.0775366,-0.0455794,-0.0874035,0 .251915,-0.0503301,-0.017941,-0.0487632,0.2305462\Polar=102.2699799,-1 .9060685,96.7232866,-3.5428571,0.8841312,84.2942993\PG=C01 [X(C6H13O4) ]\NImag=0\\0.20608946,0.00914479,0.05250415,-0.14993771,-0.00592140,0. 18725779,-0.18984305,-0.01059738,0.13560305,0.58998996,-0.00875513,-0. 04894271,0.00557424,0.02028731,0.50009753,0.13693487,0.00847435,-0.175 34991,0.00773412,-0.03137157,0.58268645,0.00828753,-0.01386168,0.01804 165,-0.07536714,0.04995488,-0.07097394,0.07847252,-0.00019479,-0.00080 000,-0.00012462,0.04870825,-0.12654633,0.11205526,-0.05472725,0.137518 82,-0.00846070,0.01121778,-0.01589123,-0.07061163,0.11511546,-0.211359 39,0.07683845,-0.12335402,0.22699463,-0.01674444,-0.00924997,-0.010123 99,-0.22308793,-0.09709873,-0.08510721,-0.00754073,-0.00424993,-0.0020 8714,0.23949296,-0.00043882,-0.00114917,0.00003810,-0.09433207,-0.1002 4970,-0.04601590,0.01522500,0.00909926,0.00592538,0.10392014,0.1098777 1,0.01785880,0.01076444,0.01006697,-0.08369725,-0.04704388,-0.08995670 ,-0.01886722,-0.01260936,-0.00861959,0.09221528,0.05443754,0.09313793, -0.00708899,0.02444508,0.00646556,-0.08813678,0.02454109,0.01429822,-0 .00405493,0.00854885,0.00388388,0.00629015,-0.02677247,-0.00893490,0.4 8441027,0.00008179,0.00260232,0.00210340,0.02001197,-0.17280493,-0.047 25168,0.00260664,-0.01335683,-0.00544249,0.00416272,-0.01572040,-0.003 92115,0.00691338,0.50889321,0.00464330,-0.02226993,-0.00818136,0.00925 790,-0.03722017,-0.09288327,-0.00651626,0.02597717,0.00760613,0.004048 38,-0.01336276,-0.00593222,-0.03772562,0.08110717,0.43373495,-0.000091 06,0.00008100,0.00054901,0.00921924,0.00025506,0.00302810,0.00023284,- 0.00027485,-0.00022633,-0.00009214,0.00346425,0.00168872,-0.13417615,- 0.03610209,-0.02369246,0.49705622,0.00024515,0.00116064,0.00021600,-0. 02518543,-0.01768053,-0.01520831,-0.00049508,0.00103366,0.00008168,0.0 0177675,-0.00493485,-0.00218447,-0.04068063,-0.11140020,-0.02631330,-0 .04663134,0.58197853,-0.00036896,0.00037154,-0.00023692,-0.00655750,-0 .00786633,-0.00339997,0.00009543,0.00070629,0.00032635,0.00047571,-0.0 0057677,0.00010197,-0.02760627,-0.02352792,-0.08992403,0.00807766,-0.0 2594635,0.54614309,0.00000263,0.00005043,-0.00010827,-0.00419909,-0.00 144068,-0.00237087,-0.00009718,0.00021709,0.00011634,0.00038530,-0.001 38632,-0.00068372,0.00685264,-0.02498238,-0.00344659,-0.07563962,0.081 34524,0.01647850,0.08980786,0.00004480,0.00005909,-0.00001531,-0.00336 832,-0.00020278,-0.00105269,-0.00000219,0.00038270,0.00011542,0.000272 05,-0.00090390,-0.00048357,0.00468709,-0.01875342,-0.00436351,0.081606 42,-0.27892899,-0.04272620,-0.08466354,0.30499081,0.00007436,0.0002023 0,0.00014619,-0.00288808,-0.00056345,-0.00110264,0.00006019,-0.0000883 6,0.00013482,0.00012609,-0.00098296,-0.00006078,0.00353381,-0.01714703 ,-0.00461361,0.01634769,-0.04019446,-0.05323349,-0.01750536,0.04603210 ,0.05591240,-0.00003134,-0.00004529,0.00004051,0.00053748,0.00045548,0 .00044807,0.00018034,-0.00033316,0.00005047,-0.00002249,0.00004374,0.0 0016241,-0.00397195,0.01193324,-0.01850966,-0.05764416,0.01827302,-0.0 4551335,-0.00259717,0.00346059,-0.00914304,0.06527591,-0.00001042,-0.0 0004878,-0.00007907,0.00044792,0.00044494,0.00003162,-0.00008512,-0.00 037989,-0.00006361,0.00007465,0.00012629,0.00023915,-0.00420468,0.0063 9110,-0.01569672,0.01956409,-0.09069876,0.09877731,0.00489954,-0.01091 500,0.02753637,-0.02019597,0.09664927,-0.00004091,0.00009643,0.0000760 0,0.00029889,0.00040594,0.00014529,0.00003334,-0.00062829,0.00004231,0 .00005928,-0.00011062,0.00026549,-0.00249903,0.00743916,-0.01385674,-0 .04668862,0.09688435,-0.25357406,0.00110764,-0.00255116,0.00620607,0.0 4831033,-0.10692258,0.27767866,-0.00012890,-0.00085610,0.00029432,0.00 061801,0.00037241,0.00018200,0.00030823,0.00000838,-0.00027124,-0.0001 4847,0.00076012,0.00016216,-0.02363267,-0.00421640,0.00892931,-0.15077 789,-0.00994769,0.04835866,-0.00935897,-0.00115281,0.00638780,0.005316 33,0.00142033,-0.00165349,0.48533571,-0.00102129,-0.00064085,-0.001705 46,-0.00018720,0.00045592,0.00151027,-0.00071562,-0.00064232,0.0004897 8,0.00084362,-0.00009822,-0.00024170,-0.01412304,-0.00067845,0.0127066 7,-0.00835762,-0.08020698,0.00283409,0.02506624,0.00146038,-0.01741112 ,-0.01251694,-0.00059773,0.00677645,0.03443955,0.46174474,-0.00028707, -0.00161640,-0.00014955,-0.00069467,0.00049495,0.00031843,0.00028123,0 .00023767,-0.00040545,0.00006475,-0.00023567,-0.00025721,-0.01013791,0 .00383116,0.01454151,0.04319893,0.00780405,-0.11769116,0.00148933,0.00 059582,-0.00242147,0.02808996,0.00005727,-0.01944281,0.00209518,-0.000 78201,0.62149259,0.00008120,-0.00041817,-0.00018035,-0.00027940,-0.000 14725,0.00000199,-0.00001588,0.00016907,0.00002238,0.00009904,-0.00001 830,-0.00012145,0.00093149,-0.00037727,0.00089440,0.00486487,-0.002607 82,0.02816252,0.00007069,0.00025914,-0.00014413,-0.00444583,0.00010934 ,0.00314162,-0.05718449,-0.00483284,-0.03884342,0.06631168,-0.00015921 ,-0.00085019,-0.00013911,-0.00024508,0.00000134,0.00049935,0.00011550, 0.00005550,-0.00008184,0.00010665,0.00012936,-0.00016248,-0.00018107,0 .00021459,0.00046391,-0.00134991,0.00147300,0.00145489,-0.00034675,-0. 00006848,0.00029871,0.00023869,0.00001640,0.00018373,-0.00129650,-0.04 875382,-0.01002264,-0.00018461,0.06429730,-0.00008311,0.00043221,0.000 06210,0.00029683,0.00001086,0.00015847,-0.00016902,-0.00019292,0.00017 435,-0.00004839,0.00007628,0.00011808,-0.00063625,-0.00016593,-0.00132 204,-0.00068737,0.00069970,-0.01434997,0.00043014,-0.00001453,-0.00047 906,0.00180447,-0.00048144,-0.00062519,-0.04218182,-0.00430122,-0.2934 1164,0.04800516,-0.00105579,0.31868722,0.00001798,-0.00000920,-0.00015 811,-0.00014236,0.00033044,0.00010172,-0.00007829,-0.00005685,0.000047 48,0.00006791,-0.00017760,-0.00009827,-0.00208848,-0.00061326,0.004564 39,-0.02311129,-0.02381064,-0.00761602,0.00017053,-0.00193629,-0.00078 962,0.00077368,0.00006896,0.00008929,-0.12192855,-0.05912291,-0.019951 75,-0.00246210,-0.00600373,-0.00101448,0.56443482,0.00009067,-0.000109 04,0.00013037,0.00009602,-0.00008278,0.00000649,0.00013175,0.00006070, -0.00012698,-0.00007317,0.00010273,0.00001017,0.00096583,0.00057246,-0 .00076367,-0.00683103,-0.00107656,0.00145602,0.00111749,0.00041439,-0. 00059429,0.00094252,-0.00031863,-0.00054007,-0.05327220,-0.13962123,-0 .02838259,-0.00301589,-0.00041044,-0.00105586,-0.04585209,0.51636114,- 0.00015184,0.00036546,0.00011622,0.00032017,-0.00030668,-0.00011072,-0 .00015899,-0.00006389,0.00011916,-0.00004037,0.00008709,0.00015038,0.0 0239453,0.00024653,-0.00337005,0.01099465,0.01357375,0.00541183,-0.000 03107,0.00074858,0.00132375,0.00059755,0.00069560,0.00020412,-0.022155 12,-0.03154298,-0.09674513,-0.01911910,-0.02769062,-0.00780586,-0.0169 1564,-0.02215944,0.57626907,0.00000160,-0.00002151,0.00001540,0.000058 15,0.00001443,-0.00000102,0.00001665,0.00001107,-0.00000855,-0.0000022 0,0.00002744,0.00001140,0.00003674,0.00012533,-0.00011449,0.00062435,- 0.00019091,0.00046937,-0.00049862,-0.00040171,0.00028330,-0.00002272,- 0.00014433,-0.00013633,0.00812923,-0.01362886,0.00639794,0.00072190,0. 00075730,-0.00004578,-0.10958989,0.10851331,-0.03723370,0.11607183,0.0 0004254,0.00000289,0.00011451,0.00010484,0.00001809,-0.00001054,0.0000 5642,0.00004357,-0.00004907,-0.00007085,0.00004726,0.00003671,-0.00021 221,0.00012393,-0.00000265,0.00114101,0.00023480,-0.00039894,-0.000754 52,0.00034881,0.00049269,0.00012174,0.00020335,-0.00013038,0.01607675, -0.01792894,0.00955675,0.00008592,0.00075798,-0.00069828,0.10520047,-0 .23236576,0.06148711,-0.11607762,0.25314960,0.00002481,-0.00001594,-0. 00000102,-0.00008919,-0.00000256,-0.00003748,0.00001093,0.00001139,-0. 00000806,0.00000422,-0.00002387,-0.00001057,0.00009279,-0.00020713,0.0 0003464,-0.00007653,0.00048730,-0.00013940,0.00052522,0.00019047,-0.00 005655,0.00001402,-0.00002244,0.00015274,0.00522149,-0.00639372,0.0009 1712,0.00036023,0.00037672,0.00006626,-0.03703762,0.06273572,-0.068387 59,0.04019136,-0.06770050,0.06938529,-0.00004436,0.00008653,0.00006753 ,0.00014102,-0.00003340,0.00000819,-0.00001856,-0.00003003,0.00001614, -0.00002983,0.00004112,0.00005369,0.00002220,0.00012879,-0.00016391,0. 00109274,0.00034256,-0.00084193,-0.00024311,0.00038608,-0.00008455,-0. 00008451,-0.00035424,0.00015095,-0.00468952,0.00052843,-0.02093706,-0. 00135798,-0.00364081,-0.00058662,-0.05302168,-0.00129690,-0.03402092,- 0.00273140,-0.00160569,-0.01497502,0.05410906,-0.00005301,0.00008990,0 .00003926,0.00005886,-0.00004209,-0.00005641,-0.00004300,-0.00002935,0 .00003619,-0.00001687,-0.00000609,0.00004268,0.00023860,-0.00010470,-0 .00015162,0.00132846,0.00096512,-0.00046438,0.00004979,0.00012462,0.00 026168,-0.00016919,-0.00014289,0.00044682,-0.00534365,-0.00165856,-0.0 2983977,-0.00309564,-0.00416681,-0.00116464,-0.00012748,-0.04751969,-0 .00283759,0.00232714,0.00187380,0.02720660,0.00409616,0.04904446,0.000 00706,0.00006610,0.00002233,0.00011768,0.00004990,0.00001493,-0.000014 71,-0.00001272,0.00001689,-0.00001035,0.00002313,0.00000202,-0.0000430 7,0.00005091,0.00004803,0.00098568,0.00017488,0.00103747,-0.00041573,- 0.00005101,-0.00003680,-0.00062947,-0.00021868,0.00028314,-0.00197178, 0.00049925,-0.01000010,-0.00088790,-0.00140910,0.00098352,-0.03519110, -0.00457399,-0.30831165,-0.00009881,-0.00067577,-0.00685544,0.04052294 ,0.00653511,0.33409552,0.00001287,-0.00000151,-0.00002832,-0.00012148, 0.00003296,-0.00001425,-0.00000713,0.00000682,0.00000966,0.00000702,-0 .00007055,-0.00004304,-0.00010368,-0.00002905,0.00123349,-0.00121996,- 0.00266603,-0.00175586,0.00038810,-0.00026824,-0.00032378,-0.00020077, -0.00018350,0.00011629,-0.01615354,0.00180506,0.00868826,0.00031032,0. 00009527,-0.00027329,-0.26406372,0.00544745,0.11061761,-0.01186358,-0. 00061800,0.00623925,0.00620283,-0.00013694,-0.00317846,0.28617827,-0.0 0000007,-0.00000544,-0.00006254,-0.00000432,0.00011752,0.00006876,-0.0 0002564,-0.00001642,0.00002211,0.00002519,-0.00004510,-0.00002986,-0.0 0088851,0.00016220,0.00134484,-0.00215192,-0.00438786,-0.00259206,-0.0 0005483,0.00011580,-0.00012270,0.00002273,0.00007041,0.00006019,-0.025 65627,0.00069885,0.01420532,0.00092064,0.00075111,0.00002795,0.0089562 8,-0.04710371,-0.00421237,0.02373084,0.00043081,-0.01363792,-0.0000929 9,-0.00111490,0.00025071,-0.00568632,0.04925032,0.00000205,-0.00000764 ,0.00000181,0.00002360,0.00003488,0.00002908,0.00000115,-0.00000157,-0 .00000564,0.00000045,0.00001380,-0.00000286,-0.00028590,-0.00014025,0. 00040752,-0.00027700,-0.00173508,0.00067776,-0.00013655,-0.00000972,-0 .00021650,-0.00046054,-0.00037101,0.00016322,-0.00934251,0.00191249,0. 00407899,-0.00000463,0.00071511,0.00042771,0.11169710,-0.00351465,-0.1 0633620,-0.00964798,-0.00066467,0.00405100,0.02878779,-0.00119772,-0.0 1283129,-0.12099213,0.00510603,0.11002971,0.00025147,0.00064803,-0.000 13383,-0.01008511,0.00359212,0.00887089,-0.00011442,-0.00044486,-0.000 00374,0.00113127,-0.00148642,-0.00092443,-0.15834032,0.00151028,0.0543 5910,-0.02988682,-0.00316750,0.01524825,0.00128481,0.00080939,0.000724 54,0.00022989,0.00028300,0.00106230,-0.00126503,-0.00246937,-0.0030356 4,0.00018868,0.00008877,0.00004261,-0.00093044,0.00031454,0.00067652,0 .00002542,-0.00006674,0.00000232,0.00000037,-0.00000758,-0.00004150,-0 .00022539,-0.00034777,-0.00009049,0.52077645,0.00234065,-0.00610867,-0 .00254242,0.02719123,-0.00057554,-0.02325188,-0.00025454,0.00078611,0. 00015668,0.00074667,0.00113967,0.00023308,0.00240652,-0.08080111,-0.00 614168,-0.01729317,-0.00014017,0.00832934,-0.00089345,0.00033273,0.001 03068,0.00032513,0.00038326,0.00071286,-0.00136294,-0.00182995,-0.0021 1346,0.00011870,-0.00008696,0.00014127,-0.00059248,0.00016781,0.000467 59,0.00002578,0.00001826,0.00003410,0.00001380,0.00003993,-0.00002436, -0.00016680,-0.00025166,-0.00004221,-0.00181057,0.59373311,0.00015793, -0.00071811,0.00000064,0.01117685,-0.00519113,-0.00705936,-0.00030709, 0.00057652,0.00005070,0.00059596,0.00073846,-0.00001511,0.05152303,-0. 00245703,-0.10576368,-0.00846285,0.00008550,0.01205641,-0.00028914,-0. 00011272,-0.00005493,-0.00007627,0.00011371,0.00029863,-0.00231829,-0. 00259031,-0.00206025,0.00002316,0.00007247,0.00005403,-0.00099109,0.00 034698,0.00069888,0.00003447,-0.00003911,-0.00000425,0.00002948,0.0000 0091,-0.00004497,-0.00026876,-0.00035849,-0.00007628,0.05476588,0.0042 7345,0.54728870,0.00004204,-0.00022261,-0.00027186,0.00081062,-0.00014 723,-0.00041357,-0.00016335,0.00037698,0.00018530,-0.00003435,0.000156 81,-0.00005422,0.00614438,-0.01424156,0.02014015,0.00050656,-0.0001682 0,-0.00030445,-0.00006170,0.00000909,0.00006653,-0.00093291,-0.0003496 3,0.00005012,0.00009241,0.00022136,-0.00004912,0.00007961,-0.00002246, -0.00002935,0.00007742,-0.00004190,-0.00005205,-0.00000037,0.00001687, -0.00000013,-0.00000995,-0.00000243,0.00000304,0.00002819,0.00002981,0 .00000817,-0.05964892,0.03031215,-0.04847540,0.06303942,-0.00019485,0. 00002453,0.00003945,0.00016098,-0.00007787,-0.00021082,0.00032933,0.00 014870,-0.00025489,-0.00009420,0.00001483,-0.00009006,0.00108568,-0.00 166562,-0.00118753,0.00016043,-0.00012436,0.00019259,0.00003333,0.0000 2369,0.00018728,-0.00063455,0.00012944,-0.00015219,-0.00017850,0.00005 565,-0.00021435,0.00012575,0.00000131,-0.00008330,-0.00000323,-0.00001 094,0.00001576,0.00000188,0.00000586,0.00000222,-0.00002136,-0.0000048 0,-0.00001249,0.00000087,0.00000190,-0.00000660,0.02881977,-0.11831491 ,0.11650571,-0.03257786,0.12475354,0.00004808,-0.00007960,0.00039082,- 0.00083768,0.00013591,0.00054233,0.00055684,-0.00059322,0.00005387,0.0 0007719,0.00003782,-0.00010537,-0.00680465,0.01021002,-0.01607117,-0.0 0104939,-0.00021722,0.00015168,-0.00001054,-0.00014431,-0.00000770,0.0 0021338,0.00001808,0.00071293,0.00021982,-0.00016705,0.00010098,-0.000 13297,0.00000025,0.00009224,-0.00003217,0.00001553,0.00003273,-0.00000 734,-0.00002669,-0.00000082,0.00000869,0.00000521,0.00000257,-0.000009 89,-0.00000873,-0.00001377,-0.04622145,0.11586315,-0.23253397,0.050192 48,-0.12754389,0.25194088,-0.00015471,0.00160188,0.00080239,-0.0040142 1,-0.00156355,0.00346833,0.00010936,-0.00031312,-0.00013018,0.00015071 ,0.00008595,0.00017314,-0.00762593,0.02689828,0.00566930,0.00116584,0. 00130193,-0.00002710,-0.00083668,-0.00079255,0.00010269,-0.00007678,0. 00007786,-0.00005261,0.00000256,-0.00012523,0.00018476,0.00007104,0.00 002522,-0.00008477,0.00001977,-0.00002997,-0.00004729,-0.00001088,-0.0 0002489,0.00002137,-0.00003243,-0.00000155,-0.00000926,0.00002643,0.00 001274,-0.00000561,-0.06656240,0.06264974,0.01698227,-0.00267299,0.005 37624,0.00194945,0.07148885,-0.00001569,0.00001297,0.00009443,0.000303 30,0.00070745,-0.00008717,-0.00019568,0.00011297,0.00007173,-0.0000313 2,0.00017911,0.00024025,-0.00093301,0.00042149,-0.00030102,-0.00056102 ,0.00058793,0.00018979,-0.00000802,0.00033540,0.00015062,0.00012132,-0 .00008565,-0.00013343,0.00011297,0.00017345,-0.00008674,-0.00002644,-0 .00000187,0.00003762,0.00002814,-0.00000643,-0.00002238,-0.00000284,0. 00000424,-0.00000454,0.00001105,-0.00000099,0.00001152,0.00000731,0.00 000627,0.00000605,0.06533193,-0.28510066,-0.06571463,0.00296716,-0.013 23249,-0.00474070,-0.07097624,0.30731548,0.00067890,-0.00120135,-0.000 08307,0.00316886,0.00104423,-0.00263474,0.00014646,-0.00016842,0.00019 363,0.00004848,0.00042413,0.00020489,0.00518107,-0.02000898,-0.0065261 6,-0.00129912,-0.00015785,0.00027430,0.00018974,0.00033673,0.00053449, -0.00006966,0.00017570,-0.00002437,-0.00001263,0.00004712,-0.00021616, 0.00004363,-0.00003068,-0.00001345,0.00001849,-0.00001420,0.00002424,0 .00000419,0.00002078,0.00000370,-0.00000803,0.00000658,-0.00000857,-0. 00000367,-0.00000124,-0.00000646,0.01628422,-0.06322080,-0.06369778,-0 .00693945,0.02578725,0.00862091,-0.02126432,0.07077666,0.06620792,0.00 053580,0.00007824,0.00014037,0.00061941,-0.00101691,-0.00120078,0.0000 2750,-0.00004198,0.00007207,0.00010854,0.00100925,0.00072493,-0.021690 72,-0.01194903,-0.01408113,-0.00361380,0.00086069,0.00457433,0.0001090 6,-0.00000015,0.00004670,0.00033373,0.00023810,0.00018962,-0.00019366, -0.00128178,-0.00127534,-0.00000714,0.00001824,0.00007605,-0.00049734, 0.00018262,0.00037314,0.00002433,0.00000044,0.00000189,0.00002748,0.00 001369,-0.00001946,-0.00013322,-0.00017913,-0.00004103,-0.20476685,-0. 08968450,-0.09526404,-0.00419361,-0.00216737,-0.00175061,0.00772251,0. 00384803,0.00486935,0.22407412,-0.00006845,-0.00005269,0.00008181,0.00 107896,0.00033329,0.00047628,0.00013699,-0.00001987,0.00001535,0.00028 305,0.00012334,-0.00036896,-0.00069873,-0.00212588,0.00066440,-0.00031 894,0.00034523,0.00057321,0.00029384,0.00041332,0.00005158,0.00005628, -0.00004495,-0.00027093,0.00005178,0.00043651,-0.00040083,-0.00001269, 0.00001650,0.00003606,0.00000758,-0.00000629,0.00002765,0.00000022,-0. 00000543,-0.00001434,0.00001562,-0.00000153,0.00000626,-0.00000571,-0. 00000231,0.00001090,-0.09055884,-0.10038572,-0.05658319,0.01425586,0.0 0802583,0.00742548,-0.02384701,-0.01087133,-0.01384354,0.09940814,0.10 383126,-0.00009826,0.00016622,0.00004689,0.00004968,0.00092915,0.00076 500,-0.00006769,-0.00011222,-0.00002426,-0.00006698,-0.00026816,-0.000 04250,0.01707135,0.00951014,0.00834461,0.00250214,-0.00017739,-0.00260 274,0.00003284,0.00003251,-0.00017659,0.00023984,-0.00017167,0.0002210 9,0.00087234,0.00057229,0.00085290,-0.00012049,-0.00001207,0.00006332, 0.00024362,-0.00008395,-0.00016361,-0.00000685,0.00001293,-0.00000487, 0.00001045,-0.00000184,0.00001197,0.00005716,0.00008957,0.00001725,-0. 09856403,-0.05688637,-0.10744750,-0.01966441,-0.01328292,-0.01129380,- 0.00541995,-0.00191787,-0.00412126,0.10325930,0.06191557,0.11353250,0. 00045727,-0.00053250,-0.00082892,-0.00401581,0.01095647,-0.00991219,-0 .00007938,0.00159587,0.00051966,0.00033346,-0.00047267,0.00014661,-0.0 4264374,-0.00120887,-0.00742806,-0.01144396,0.01338183,-0.02848991,0.0 0156338,0.00060548,0.00063412,-0.00438567,-0.00279913,-0.00229636,0.00 025038,0.00068717,0.00082000,-0.00092845,-0.00008894,-0.00132990,0.000 24714,0.00018077,-0.00066210,-0.00008133,-0.00015615,0.00007448,-0.000 06867,-0.00017000,-0.00005959,0.00006798,0.00002751,0.00007197,0.00726 229,-0.01237476,0.01780148,-0.00319149,0.00027521,0.00337427,0.0008144 0,0.00140399,-0.00058325,0.00132920,-0.00013373,-0.00011202,0.09127397 ,-0.00066660,0.00180306,0.00108169,0.01486549,-0.03288346,0.03369259,0 .00115054,-0.00563405,-0.00167572,-0.00003616,0.00167643,0.00093249,-0 .00070561,-0.05111291,-0.00914252,0.00276743,0.00724082,-0.00331890,0. 00131441,-0.00145678,-0.00005256,-0.00093239,-0.00164472,-0.00140216,- 0.00058748,-0.00008492,-0.00004991,-0.00042543,0.00012413,0.00010356,0 .00005205,-0.00010010,0.00013075,0.00004573,0.00007676,-0.00001604,0.0 0006851,0.00009177,0.00002221,0.00001709,0.00001116,0.00001194,-0.0013 8782,-0.00594791,0.01358332,-0.00120915,-0.00023454,0.00109149,0.00055 684,-0.00045532,-0.00052921,0.00125842,0.00054912,-0.00062855,-0.13437 361,0.50072814,0.00042103,-0.00035297,0.00062099,0.00002719,0.00188905 ,0.00677011,0.00105476,-0.00313707,-0.00034124,0.00009424,-0.00044493, 0.00047893,-0.00293255,-0.02598537,-0.13422376,-0.01534750,0.01204553, -0.03465620,0.00093008,0.00087272,0.00087026,-0.00478098,-0.00351450,- 0.00114485,0.00178698,0.00051491,-0.00034339,-0.00074996,-0.00006574,0 .00110388,0.00010725,-0.00007783,0.00017991,0.00000086,-0.00005513,-0. 00001656,0.00016598,0.00013589,0.00012488,-0.00003722,-0.00000089,0.00 004102,-0.00375758,0.02136017,-0.04061222,0.00618487,-0.00041909,-0.00 323142,-0.00144508,-0.00046742,0.00124805,-0.00096756,-0.00022232,0.00 211432,0.01258703,0.04896712,0.27506157,0.00010081,-0.00030707,-0.0001 2723,-0.00015990,0.00118463,-0.00364587,0.00028496,0.00098129,0.000520 01,0.00017958,0.00031205,0.00026184,-0.01282898,0.01758253,-0.00209872 ,0.00020223,0.00031080,-0.00187020,-0.00127575,0.00152149,-0.00013709, 0.00038408,0.00059527,0.00056753,0.00018694,0.00013140,-0.00057056,-0. 00041164,0.00005965,0.00020034,0.00007168,-0.00011486,0.00017193,0.000 16787,0.00013588,0.00001088,0.00004032,0.00008566,0.00002275,-0.000050 08,0.00002487,-0.00000135,0.00078892,-0.00125884,0.00342398,0.00009436 ,-0.00048664,0.00014751,0.00015231,-0.00130247,-0.00029874,0.00032813, 0.00026441,-0.00022741,-0.03627391,0.11807329,0.00655651,0.04820395,0. 00001064,0.00038438,-0.00049814,0.00212084,-0.00113165,0.00934772,0.00 037181,-0.00215094,-0.00153689,-0.00028448,0.00017640,-0.00023192,0.01 600425,-0.04919839,0.01464966,-0.00247413,0.00112194,-0.00359556,0.000 00167,0.00138523,0.00032482,-0.00112953,0.00048173,-0.00055584,0.00062 056,-0.00031631,0.00095572,0.00054368,-0.00019096,-0.00060001,0.000130 36,0.00006462,-0.00028414,0.00003703,0.00003796,0.00004991,-0.00007504 ,-0.00009921,-0.00007492,0.00002307,0.00003113,0.00000286,0.00043693,0 .00257765,-0.00249334,0.00057131,0.00050510,-0.00117370,-0.00073461,-0 .00019267,0.00042082,-0.00072164,-0.00058860,0.00027021,0.12277082,-0. 41303492,-0.05089014,-0.13785982,0.45954973,-0.00039483,-0.00002131,0. 00002443,-0.00219442,0.00409865,-0.00599887,-0.00037223,0.00172794,0.0 0099802,0.00023840,0.00015432,-0.00014325,-0.00672127,0.03256326,0.019 41893,-0.00213230,0.00015079,-0.00046422,-0.00079202,0.00232464,-0.000 59061,0.00008085,0.00103584,0.00054378,0.00026415,0.00052178,-0.000873 61,-0.00001412,-0.00000791,0.00011741,-0.00008982,0.00010133,0.0000738 6,0.00001943,-0.00003151,-0.00004233,0.00005128,-0.00001639,0.00002614 ,-0.00006374,-0.00003667,0.00000082,0.00054956,0.00125272,-0.00126270, -0.00055136,0.00076683,0.00060000,-0.00067698,0.00180931,-0.00006494,0 .00011339,0.00030999,-0.00003988,0.01628210,-0.08305035,-0.07459853,-0 .00321399,0.03636159,0.06194991,-0.00150589,-0.00001764,0.00074990,-0. 00237342,-0.00160856,-0.00232417,-0.00030084,-0.00010377,-0.00047641,- 0.00079707,0.00021586,0.00039022,0.00095242,0.00037873,-0.00113962,-0. 02703304,0.02700311,0.00131659,-0.00301131,-0.00025238,0.00133170,0.00 053087,0.00067057,-0.00101402,-0.07805266,0.05499144,-0.02192611,-0.00 895608,0.01521658,-0.00315726,0.01005332,-0.00579749,0.00540995,-0.001 37679,-0.00297745,-0.00035273,0.00107892,0.00094512,0.00093857,0.00004 168,0.00053924,0.00086512,0.00012488,0.00012779,0.00030473,-0.00002705 ,-0.00004732,0.00004817,0.00004062,-0.00002052,-0.00003508,0.00010770, -0.00009881,-0.00004349,-0.00049659,0.00028712,0.00036370,0.00001051,- 0.00031311,-0.00013475,0.28855686,-0.00047378,-0.00009690,0.00149173,- 0.00163828,-0.00062157,-0.00179748,0.00023596,0.00016465,-0.00057584,- 0.00084863,0.00024788,0.00045320,-0.00077181,-0.00092609,0.00062306,0. 00896645,-0.00044588,-0.00476902,-0.00148273,0.00030672,0.00136591,-0. 00007249,0.00010673,0.00030995,0.01879810,-0.17450749,0.06626802,0.013 91593,-0.01485205,0.00855264,0.02426183,-0.04849282,0.01233536,-0.0059 1784,-0.00789823,-0.00295349,0.00092186,0.00293800,-0.00034958,0.00074 577,0.00222437,0.00074399,-0.00028181,0.00016780,-0.00024621,0.0000605 6,-0.00001991,-0.00008320,-0.00007960,0.00005368,0.00010070,0.00001316 ,-0.00003165,0.00009491,0.00046238,0.00023225,-0.00021495,-0.00000081, 0.00055775,-0.00012741,-0.09656467,0.29985626,-0.00114666,0.00006049,0 .00075323,-0.00055040,-0.00024919,-0.00130169,0.00029643,-0.00008900,0 .00006350,-0.00046791,-0.00000867,0.00047606,-0.00012523,-0.00006573,- 0.00089234,0.01373566,-0.01794776,0.00167675,0.00359533,-0.00010742,-0 .00240568,0.00021883,-0.00135708,0.00051025,0.00202774,0.03829148,-0.0 9485123,-0.01899515,0.03707363,-0.00819084,0.00307344,-0.00310296,0.00 660872,0.00006240,-0.00177708,0.00067859,0.00165554,0.00091152,0.00150 742,0.00040083,0.00064272,-0.00036303,0.00010236,0.00015237,0.00006186 ,-0.00000784,-0.00002463,0.00001456,-0.00011669,0.00007349,0.00004504, 0.00006041,0.00008126,-0.00003083,-0.00083200,0.00027791,0.00032324,0. 00022372,-0.00053125,0.00018925,-0.12448600,-0.05271597,0.24064648,-0. 00002363,-0.00003906,-0.00031297,0.00007046,-0.00010954,0.00016604,-0. 00004696,0.00014712,-0.00002889,-0.00002851,-0.00005119,-0.00019913,0. 00073626,0.00068782,0.00098646,0.00051245,0.00968941,-0.00199862,-0.00 240708,-0.00070336,0.00128160,0.00068678,-0.00013380,-0.00053715,-0.03 646867,0.00099864,0.01978298,0.00237073,-0.00336614,0.00075251,0.00262 368,-0.00156450,-0.00081287,0.00004540,-0.00054272,-0.00017458,-0.0002 3284,0.00012965,0.00003091,0.00071370,0.00069549,0.00001970,-0.0002285 2,-0.00027705,-0.00031634,0.00003752,0.00001587,0.00000489,0.00013763, -0.00002708,-0.00005780,-0.00019898,-0.00010981,0.00003369,-0.00000839 ,-0.00002609,-0.00015042,-0.00019693,0.00002099,-0.00023056,-0.1712301 8,0.00556967,0.08553599,0.29282063,-0.00014213,-0.00020072,0.00030385, 0.00001352,-0.00014578,0.00009560,0.00021939,0.00014760,-0.00026531,-0 .00015073,0.00021838,0.00000121,0.00004101,-0.00114062,-0.00065626,0.0 0275825,-0.00630549,0.00063780,0.00176643,0.00050493,-0.00081637,0.000 10872,-0.00012167,0.00003079,0.03085577,0.00573949,-0.02836723,-0.0018 1970,0.00195556,-0.00027948,-0.00054243,-0.00040850,-0.00130063,0.0005 9667,0.00071750,0.00000056,0.00041459,-0.00031911,-0.00038324,0.001443 82,-0.00116773,-0.00064617,0.00022868,0.00029872,0.00026178,-0.0000000 2,-0.00001409,-0.00004229,-0.00012986,0.00004410,0.00005687,0.00017002 ,0.00006951,-0.00004963,0.00009730,0.00008971,0.00007345,0.00007832,0. 00014717,0.00009988,0.01015912,-0.06325286,-0.00633073,0.09928539,0.33 648843,-0.00016566,0.00005418,0.00018787,0.00014798,0.00002190,-0.0004 8669,-0.00011693,-0.00018422,0.00004559,-0.00004429,0.00003940,0.00021 083,-0.00009896,-0.00059752,-0.00069447,-0.00108209,-0.00235797,0.0024 9940,0.00094709,0.00033873,0.00023759,-0.00113298,0.00027776,0.0012035 2,0.00253242,-0.00132136,-0.00365781,-0.00101506,-0.00030137,0.0044220 8,0.00010360,-0.00051736,0.00042907,-0.00019367,0.00032629,0.00016504, 0.00018338,0.00014371,-0.00010144,-0.00026463,-0.00059184,-0.00015535, 0.00010746,0.00022936,0.00014724,-0.00003200,-0.00001862,0.00002167,-0 .00007991,0.00001010,0.00003878,0.00011755,0.00003856,-0.00002458,0.00 020146,-0.00006170,0.00026602,0.00012265,0.00001656,0.00020035,0.13735 598,-0.01265289,-0.12409871,-0.02829187,0.25837616,0.32193525,-0.00022 429,0.00004370,-0.00055814,-0.00023869,-0.00005630,0.00072132,-0.00003 517,-0.00000020,0.00002297,0.00028222,-0.00005533,-0.00022558,0.000006 76,0.00069843,0.00019033,-0.00074744,0.00102078,-0.00030686,-0.0004087 3,-0.00012010,0.00001452,0.00016719,0.00001119,-0.00025864,-0.00025680 ,-0.00133019,0.00661533,-0.00005227,0.00016335,-0.00128070,-0.00064381 ,-0.00009296,-0.00015498,0.00025432,0.00012395,-0.00008946,-0.00015013 ,-0.00010577,-0.00005744,0.00016514,0.00010243,-0.00019136,-0.00001022 ,-0.00028906,-0.00004994,-0.00001586,0.00002055,0.00001593,0.00008499, -0.00003488,-0.00006165,-0.00005219,-0.00000002,0.00001917,0.00001789, -0.00010658,-0.00011165,0.00000052,-0.00007158,-0.00001677,-0.00633685 ,0.03418078,0.03573921,-0.08968456,-0.14545210,-0.10930149,0.09787801, 0.00019320,0.00036124,-0.00022078,0.00010858,-0.00018836,0.00005616,-0 .00012842,0.00002178,0.00017909,-0.00000644,-0.00005122,-0.00002352,0. 00029440,0.00040826,0.00003645,0.00025316,0.00018896,0.00025954,-0.000 14228,0.00003075,0.00003856,-0.00007367,-0.00000425,0.00005098,0.00035 382,-0.00319921,-0.00189516,0.00073388,-0.00041254,-0.00002473,-0.0001 8791,-0.00011095,0.00023951,0.00017146,0.00010290,-0.00010249,0.000095 39,0.00004314,0.00009586,0.00020715,0.00022328,-0.00022077,-0.00003416 ,-0.00010178,-0.00005450,0.00000510,0.00000916,0.00001765,0.00003151,- 0.00000712,-0.00002128,-0.00005655,-0.00000764,-0.00000084,-0.00013445 ,-0.00003370,-0.00001049,-0.00001102,-0.00011714,0.00001268,-0.0027329 3,0.00428935,0.00674258,-0.11028971,-0.27334452,-0.24126786,0.11134990 ,0.27189961,0.00028454,-0.00006685,0.00011876,-0.00010195,0.00000984,0 .00025135,0.00014723,0.00006765,-0.00016510,-0.00005180,0.00003488,-0. 00006738,0.00010741,-0.00014357,0.00011858,-0.00008669,0.00023664,-0.0 0008484,-0.00005239,0.00004445,0.00009082,0.00004525,-0.00005963,-0.00 003922,0.00057252,-0.00021968,0.00022444,-0.00032636,-0.00015941,-0.00 033262,-0.00016069,0.00070524,-0.00041114,0.00000440,0.00021256,0.0001 1054,-0.00009399,-0.00004179,0.00001343,-0.00010552,-0.00016288,0.0000 8149,-0.00002333,-0.00001362,-0.00002409,0.00001456,0.00000429,-0.0000 2017,0.00000603,0.00000432,0.00000101,-0.00001914,-0.00001027,0.000002 58,0.00002113,0.00003256,-0.00003501,-0.00003852,0.00006597,-0.0000639 7,0.00601500,-0.01585346,-0.02142063,-0.07548359,-0.22080062,-0.202791 26,0.06932588,0.23611336,0.22444242\\0.00000110,-0.00000401,0.00000065 ,-0.00000061,-0.00000653,-0.00001106,0.00000102,0.00000284,0.00000016, 0.00000411,-0.00000152,0.00000055,-0.00001480,0.00003794,-0.00004070,0 .00000525,0.00000426,0.00000106,-0.00000003,0.00000234,-0.00000126,-0. 00000004,0.00000064,-0.00000065,-0.00000839,0.00002059,-0.00000019,-0. 00000368,-0.00000109,-0.00000046,-0.00000488,-0.00000152,0.00000257,-0 .00000026,0.00000291,0.00000111,-0.00000200,0.00000343,-0.00000023,-0. 00000711,0.00000050,0.00000223,-0.00000362,0.00000388,0.00000466,-0.00 000126,-0.00000004,-0.00000138,-0.00000351,-0.00000021,0.00000105,0.00 000287,0.00000095,0.00000015,0.00001121,-0.00001553,0.00002465,0.00000 911,-0.00002717,0.00001369,0.00001592,-0.00000872,0.00000516,-0.000016 86,-0.00002346,-0.00000623,0.00001646,0.00000953,0.00000445\\\@ In the beginning there was nothing, which exploded. Job cpu time: 5 days 13 hours 4 minutes 27.4 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 09:56:57 2017.