Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496730/Gau-13691.inp" -scrdir="/scratch/9496730/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13711. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r018-avtz.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; ---- M018 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.04144 -2.22933 -0.51716 6 -2.52083 -1.25822 -0.69289 1 -2.5679 -1.103 -1.77634 1 -3.54264 -1.30425 -0.30427 6 -1.74238 -0.12846 -0.0021 6 -0.27999 -0.11858 -0.50758 1 -0.28509 0.01954 -1.59765 1 0.14605 -1.11472 -0.32753 6 0.62627 0.93724 0.14091 1 0.54328 0.88174 1.23188 1 0.30721 1.94657 -0.14573 6 2.08678 0.80983 -0.26128 1 2.23109 0.75841 -1.345 1 2.70385 1.61386 0.15031 6 -2.44432 1.2151 -0.21995 1 -2.42997 1.49372 -1.27885 1 -1.96319 2.00805 0.35862 1 -3.48578 1.14927 0.10818 8 -1.76465 -0.3304 1.42663 1 -1.42164 -1.21326 1.62343 8 2.60154 -0.44525 0.29651 8 3.84473 -0.68036 -0.08846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5361 estimate D2E/DX2 ! ! R5 R(5,6) 1.5473 estimate D2E/DX2 ! ! R6 R(5,15) 1.5315 estimate D2E/DX2 ! ! R7 R(5,19) 1.4431 estimate D2E/DX2 ! ! R8 R(6,7) 1.0988 estimate D2E/DX2 ! ! R9 R(6,8) 1.0983 estimate D2E/DX2 ! ! R10 R(6,9) 1.5351 estimate D2E/DX2 ! ! R11 R(9,10) 1.0955 estimate D2E/DX2 ! ! R12 R(9,11) 1.0967 estimate D2E/DX2 ! ! R13 R(9,12) 1.5202 estimate D2E/DX2 ! ! R14 R(12,13) 1.0945 estimate D2E/DX2 ! ! R15 R(12,14) 1.0939 estimate D2E/DX2 ! ! R16 R(12,21) 1.4667 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0932 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 0.9674 estimate D2E/DX2 ! ! R21 R(21,22) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.6132 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2955 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9485 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4866 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.243 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1496 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6787 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4261 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.5417 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4033 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.8102 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.8637 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.6933 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.8954 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.1088 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.1677 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.5942 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9993 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.9445 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.5383 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.4383 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5505 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.3897 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.7081 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.1143 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.3831 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.9554 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.4328 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.8624 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.7308 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7791 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.0609 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9324 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7521 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5323 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.6935 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8834 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.7978 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.2757 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.3144 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.3125 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.4896 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.9203 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.9222 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.178 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.4121 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.5898 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 58.6556 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.0626 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.0091 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -64.5972 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.3154 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 58.738 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 179.0809 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 64.3627 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.5839 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.3869 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.6443 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.5611 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.4466 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -63.5223 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.3946 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.6999 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.7311 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.3521 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 55.2461 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -65.2621 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 173.7588 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 50.4512 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -66.9072 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 173.2883 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 173.3066 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 55.9483 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -63.8563 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -70.898 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 171.7437 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 51.9391 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 51.1877 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 175.7286 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -66.8374 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 174.3303 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -61.1288 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 56.3052 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -70.7755 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 53.7655 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 171.1995 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 175.4913 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 53.5245 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -63.4845 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.041439 -2.229329 -0.517163 2 6 0 -2.520827 -1.258224 -0.692893 3 1 0 -2.567904 -1.103003 -1.776339 4 1 0 -3.542642 -1.304253 -0.304274 5 6 0 -1.742378 -0.128461 -0.002100 6 6 0 -0.279988 -0.118584 -0.507576 7 1 0 -0.285085 0.019543 -1.597647 8 1 0 0.146049 -1.114716 -0.327530 9 6 0 0.626271 0.937238 0.140907 10 1 0 0.543280 0.881740 1.231878 11 1 0 0.307206 1.946571 -0.145726 12 6 0 2.086779 0.809830 -0.261281 13 1 0 2.231092 0.758411 -1.345000 14 1 0 2.703853 1.613862 0.150309 15 6 0 -2.444320 1.215104 -0.219945 16 1 0 -2.429974 1.493718 -1.278848 17 1 0 -1.963190 2.008049 0.358624 18 1 0 -3.485779 1.149273 0.108175 19 8 0 -1.764651 -0.330397 1.426629 20 1 0 -1.421642 -1.213258 1.623430 21 8 0 2.601542 -0.445248 0.296511 22 8 0 3.844727 -0.680359 -0.088460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097150 0.000000 3 H 1.769548 1.095520 0.000000 4 H 1.776147 1.094189 1.776961 0.000000 5 C 2.183661 1.536080 2.186127 2.171347 0.000000 6 C 2.749190 2.520810 2.795246 3.477363 1.547316 7 H 3.051172 2.729434 2.550157 3.746589 2.165959 8 H 2.462403 2.695610 3.076479 3.693631 2.155171 9 C 4.192479 3.926767 4.247490 4.754188 2.601281 10 H 4.406662 4.203920 4.761097 4.881914 2.787013 11 H 4.805439 4.309046 4.497228 5.041262 2.920134 12 C 5.132655 5.068843 5.255512 6.013450 3.950950 13 H 5.278866 5.203152 5.165392 6.218818 4.287002 14 H 6.142754 6.021391 6.235764 6.909467 4.777854 15 C 3.480628 2.519302 2.794862 2.749651 1.531452 16 H 3.819974 2.815099 2.647543 3.164880 2.175853 17 H 4.327643 3.476375 3.821307 3.729001 2.177970 18 H 3.727213 2.714569 3.076790 2.488601 2.164304 19 O 2.731461 2.434140 3.391333 2.665647 1.443101 20 H 2.449222 2.564290 3.589499 2.867571 1.980405 21 O 5.040068 5.280011 5.608255 6.232963 4.365680 22 O 6.101643 6.420245 6.644501 7.416808 5.614961 6 7 8 9 10 6 C 0.000000 7 H 1.098799 0.000000 8 H 1.098273 1.756592 0.000000 9 C 1.535121 2.166865 2.158833 0.000000 10 H 2.168898 3.071772 2.564251 1.095530 0.000000 11 H 2.177291 2.484415 3.070912 1.096683 1.757097 12 C 2.554251 2.834813 2.733990 1.520221 2.148740 13 H 2.788534 2.634559 2.981821 2.194390 3.082891 14 H 3.512476 3.811949 3.770388 2.185007 2.524652 15 C 2.558474 2.826610 3.485634 3.104183 3.338364 16 H 2.795857 2.622093 3.787457 3.415554 3.939353 17 H 2.847111 3.255332 3.830321 2.810577 2.883320 18 H 3.501958 3.798758 4.301821 4.117643 4.191372 19 O 2.447496 3.384940 2.709798 2.996079 2.614144 20 H 2.653841 3.631377 2.504718 3.319105 2.898836 21 O 3.009399 3.483745 2.620508 2.416025 2.621498 22 O 4.183841 4.452287 3.731761 3.609389 3.883684 11 12 13 14 15 11 H 0.000000 12 C 2.114808 0.000000 13 H 2.559555 1.094494 0.000000 14 H 2.437673 1.093917 1.786407 0.000000 15 C 2.848060 4.549375 4.830507 5.176851 0.000000 16 H 2.996864 4.680193 4.719172 5.330394 1.095038 17 H 2.326552 4.268754 4.696374 4.688291 1.093156 18 H 3.884184 5.595098 5.911608 6.207186 1.093907 19 O 3.456801 4.356911 4.983311 5.037526 2.358332 20 H 4.012898 4.466994 5.103089 5.213675 3.215718 21 O 3.343703 1.466743 2.068958 2.066828 5.337061 22 O 4.406597 2.311041 2.500554 2.573335 6.569793 16 17 18 19 20 16 H 0.000000 17 H 1.778690 0.000000 18 H 1.776851 1.765927 0.000000 19 O 3.330114 2.578446 2.624886 0.000000 20 H 4.094835 3.502831 3.483994 0.967383 0.000000 21 O 5.617606 5.182596 6.295510 4.511541 4.305411 22 O 6.746518 6.415553 7.557945 5.820918 5.563200 21 22 21 O 0.000000 22 O 1.322493 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.041439 -2.229329 -0.517163 2 6 0 -2.520827 -1.258224 -0.692893 3 1 0 -2.567904 -1.103003 -1.776339 4 1 0 -3.542642 -1.304253 -0.304274 5 6 0 -1.742378 -0.128461 -0.002100 6 6 0 -0.279988 -0.118584 -0.507576 7 1 0 -0.285085 0.019543 -1.597647 8 1 0 0.146049 -1.114716 -0.327530 9 6 0 0.626271 0.937238 0.140907 10 1 0 0.543280 0.881740 1.231878 11 1 0 0.307206 1.946571 -0.145726 12 6 0 2.086779 0.809830 -0.261281 13 1 0 2.231092 0.758411 -1.345000 14 1 0 2.703853 1.613862 0.150309 15 6 0 -2.444320 1.215104 -0.219945 16 1 0 -2.429974 1.493718 -1.278848 17 1 0 -1.963190 2.008049 0.358624 18 1 0 -3.485779 1.149273 0.108175 19 8 0 -1.764651 -0.330397 1.426629 20 1 0 -1.421642 -1.213258 1.623430 21 8 0 2.601542 -0.445248 0.296511 22 8 0 3.844727 -0.680359 -0.088460 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3193250 0.6694716 0.6395613 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 479.3371004271 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 479.3228592689 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044689557 A.U. after 19 cycles NFock= 19 Conv=0.30D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37236 -19.32388 -19.25504 -10.35629 -10.35499 Alpha occ. eigenvalues -- -10.30217 -10.29526 -10.28353 -10.27994 -1.29194 Alpha occ. eigenvalues -- -1.12617 -0.98860 -0.90882 -0.86210 -0.79752 Alpha occ. eigenvalues -- -0.78598 -0.71108 -0.67009 -0.61569 -0.61550 Alpha occ. eigenvalues -- -0.57803 -0.57405 -0.55863 -0.54225 -0.52237 Alpha occ. eigenvalues -- -0.50854 -0.49296 -0.47516 -0.46844 -0.45712 Alpha occ. eigenvalues -- -0.45083 -0.43212 -0.43081 -0.40672 -0.37125 Alpha occ. eigenvalues -- -0.36849 -0.36344 Alpha virt. eigenvalues -- 0.02688 0.03182 0.03781 0.03945 0.05033 Alpha virt. eigenvalues -- 0.05468 0.05558 0.05787 0.06299 0.07668 Alpha virt. eigenvalues -- 0.07779 0.07992 0.08674 0.10047 0.10748 Alpha virt. eigenvalues -- 0.11231 0.11537 0.11712 0.11794 0.12319 Alpha virt. eigenvalues -- 0.12637 0.13029 0.13348 0.13821 0.14227 Alpha virt. eigenvalues -- 0.14416 0.14711 0.15466 0.15967 0.16265 Alpha virt. eigenvalues -- 0.16957 0.17399 0.18056 0.18164 0.18746 Alpha virt. eigenvalues -- 0.19850 0.20175 0.20466 0.20878 0.21431 Alpha virt. eigenvalues -- 0.22153 0.22417 0.22818 0.23019 0.23499 Alpha virt. eigenvalues -- 0.23969 0.24135 0.24762 0.24950 0.25382 Alpha virt. eigenvalues -- 0.25822 0.26457 0.27536 0.28430 0.28739 Alpha virt. eigenvalues -- 0.28845 0.29624 0.29671 0.30101 0.30453 Alpha virt. eigenvalues -- 0.30802 0.31310 0.31608 0.32608 0.33125 Alpha virt. eigenvalues -- 0.33575 0.34243 0.34773 0.34887 0.35277 Alpha virt. eigenvalues -- 0.35919 0.36491 0.36968 0.37202 0.37512 Alpha virt. eigenvalues -- 0.37745 0.38487 0.38752 0.38973 0.39399 Alpha virt. eigenvalues -- 0.39554 0.40300 0.40970 0.41179 0.41384 Alpha virt. eigenvalues -- 0.41954 0.42313 0.42859 0.43174 0.43662 Alpha virt. eigenvalues -- 0.43903 0.44602 0.44878 0.45795 0.46047 Alpha virt. eigenvalues -- 0.46340 0.46981 0.47423 0.48132 0.48485 Alpha virt. eigenvalues -- 0.48966 0.49568 0.49979 0.50202 0.50340 Alpha virt. eigenvalues -- 0.51422 0.51832 0.52108 0.52760 0.53246 Alpha virt. eigenvalues -- 0.53526 0.53814 0.54874 0.55271 0.55751 Alpha virt. eigenvalues -- 0.56221 0.56631 0.57737 0.58121 0.58407 Alpha virt. eigenvalues -- 0.58950 0.59615 0.60299 0.60526 0.60969 Alpha virt. eigenvalues -- 0.61610 0.62255 0.62556 0.63371 0.63862 Alpha virt. eigenvalues -- 0.64210 0.64896 0.65393 0.66566 0.68026 Alpha virt. eigenvalues -- 0.68424 0.69451 0.69654 0.70741 0.71768 Alpha virt. eigenvalues -- 0.72247 0.72832 0.73371 0.74007 0.74980 Alpha virt. eigenvalues -- 0.75325 0.76105 0.76472 0.76587 0.77283 Alpha virt. eigenvalues -- 0.77460 0.77897 0.79121 0.79682 0.79971 Alpha virt. eigenvalues -- 0.81125 0.81760 0.82321 0.82562 0.83247 Alpha virt. eigenvalues -- 0.83875 0.84278 0.84850 0.85160 0.86243 Alpha virt. eigenvalues -- 0.86475 0.87404 0.88342 0.88594 0.88983 Alpha virt. eigenvalues -- 0.89517 0.89870 0.90139 0.90666 0.91543 Alpha virt. eigenvalues -- 0.91895 0.92462 0.93513 0.94348 0.94809 Alpha virt. eigenvalues -- 0.95276 0.95567 0.96567 0.96901 0.97130 Alpha virt. eigenvalues -- 0.97517 0.98041 0.98916 0.99579 0.99807 Alpha virt. eigenvalues -- 1.00128 1.01218 1.01516 1.02257 1.02630 Alpha virt. eigenvalues -- 1.03633 1.04433 1.04890 1.06342 1.06916 Alpha virt. eigenvalues -- 1.07237 1.07650 1.07994 1.08526 1.09820 Alpha virt. eigenvalues -- 1.10004 1.10998 1.11426 1.11803 1.12258 Alpha virt. eigenvalues -- 1.12309 1.13661 1.14143 1.14889 1.15309 Alpha virt. eigenvalues -- 1.16153 1.17116 1.18038 1.18666 1.18879 Alpha virt. eigenvalues -- 1.19731 1.20232 1.20770 1.21245 1.22498 Alpha virt. eigenvalues -- 1.23066 1.23249 1.24872 1.25464 1.26883 Alpha virt. eigenvalues -- 1.27174 1.28152 1.28758 1.29567 1.30215 Alpha virt. eigenvalues -- 1.30884 1.31871 1.32449 1.33366 1.33720 Alpha virt. eigenvalues -- 1.34956 1.35694 1.36635 1.36835 1.37731 Alpha virt. eigenvalues -- 1.38910 1.39599 1.40089 1.40634 1.41792 Alpha virt. eigenvalues -- 1.42632 1.42863 1.43873 1.44723 1.45086 Alpha virt. eigenvalues -- 1.45919 1.46047 1.47622 1.48061 1.49300 Alpha virt. eigenvalues -- 1.49621 1.50677 1.51710 1.51908 1.52312 Alpha virt. eigenvalues -- 1.52422 1.53639 1.54366 1.55901 1.56681 Alpha virt. eigenvalues -- 1.57075 1.57256 1.57653 1.58555 1.58810 Alpha virt. eigenvalues -- 1.59328 1.60104 1.61548 1.61690 1.61800 Alpha virt. eigenvalues -- 1.62310 1.63531 1.64042 1.64671 1.65350 Alpha virt. eigenvalues -- 1.65861 1.66377 1.67526 1.67963 1.68747 Alpha virt. eigenvalues -- 1.69173 1.69459 1.69803 1.71576 1.71960 Alpha virt. eigenvalues -- 1.72725 1.73637 1.74291 1.74403 1.75473 Alpha virt. eigenvalues -- 1.75917 1.76201 1.78182 1.78795 1.79294 Alpha virt. eigenvalues -- 1.80215 1.81018 1.82007 1.82560 1.83025 Alpha virt. eigenvalues -- 1.83994 1.84825 1.86382 1.87009 1.87853 Alpha virt. eigenvalues -- 1.88549 1.88717 1.89822 1.90228 1.91378 Alpha virt. eigenvalues -- 1.92419 1.93035 1.94150 1.94760 1.95630 Alpha virt. eigenvalues -- 1.96329 1.97552 1.97940 1.98893 2.01331 Alpha virt. eigenvalues -- 2.01630 2.02231 2.03003 2.04178 2.05076 Alpha virt. eigenvalues -- 2.05483 2.06569 2.07269 2.07470 2.07902 Alpha virt. eigenvalues -- 2.09052 2.10256 2.11483 2.12060 2.12394 Alpha virt. eigenvalues -- 2.13361 2.14150 2.15468 2.16887 2.17657 Alpha virt. eigenvalues -- 2.17992 2.18749 2.18965 2.20770 2.21177 Alpha virt. eigenvalues -- 2.22510 2.23667 2.24688 2.26015 2.27753 Alpha virt. eigenvalues -- 2.29069 2.29723 2.30697 2.31542 2.32784 Alpha virt. eigenvalues -- 2.33994 2.35438 2.36391 2.37514 2.37915 Alpha virt. eigenvalues -- 2.39116 2.39633 2.40886 2.44088 2.44129 Alpha virt. eigenvalues -- 2.45662 2.46914 2.49433 2.49998 2.51452 Alpha virt. eigenvalues -- 2.53197 2.53914 2.56109 2.57943 2.59684 Alpha virt. eigenvalues -- 2.61620 2.62694 2.62947 2.66890 2.67791 Alpha virt. eigenvalues -- 2.69880 2.71623 2.72892 2.73955 2.76990 Alpha virt. eigenvalues -- 2.79029 2.79901 2.82156 2.82436 2.87694 Alpha virt. eigenvalues -- 2.88346 2.89819 2.92975 2.93493 2.96269 Alpha virt. eigenvalues -- 2.98231 3.01503 3.02382 3.04130 3.06245 Alpha virt. eigenvalues -- 3.08624 3.08951 3.11305 3.17288 3.18329 Alpha virt. eigenvalues -- 3.20168 3.21516 3.22891 3.23616 3.26757 Alpha virt. eigenvalues -- 3.29227 3.30374 3.31664 3.32856 3.33721 Alpha virt. eigenvalues -- 3.35528 3.36301 3.38996 3.40715 3.41655 Alpha virt. eigenvalues -- 3.43001 3.43898 3.44420 3.45702 3.46661 Alpha virt. eigenvalues -- 3.48056 3.49880 3.50425 3.51251 3.52535 Alpha virt. eigenvalues -- 3.53776 3.55383 3.56340 3.57139 3.58184 Alpha virt. eigenvalues -- 3.58570 3.59808 3.61007 3.61560 3.63383 Alpha virt. eigenvalues -- 3.63509 3.64307 3.66091 3.66744 3.67898 Alpha virt. eigenvalues -- 3.68744 3.70225 3.71351 3.71846 3.72635 Alpha virt. eigenvalues -- 3.73387 3.75437 3.76048 3.77592 3.78495 Alpha virt. eigenvalues -- 3.79081 3.79723 3.81311 3.83093 3.83134 Alpha virt. eigenvalues -- 3.84767 3.85805 3.86085 3.87891 3.88972 Alpha virt. eigenvalues -- 3.91140 3.91901 3.93509 3.93939 3.94519 Alpha virt. eigenvalues -- 3.96239 3.96806 3.98176 4.00183 4.00636 Alpha virt. eigenvalues -- 4.02347 4.03144 4.03196 4.04622 4.06506 Alpha virt. eigenvalues -- 4.07311 4.08303 4.09012 4.11367 4.12437 Alpha virt. eigenvalues -- 4.12741 4.13868 4.15387 4.16096 4.18885 Alpha virt. eigenvalues -- 4.19878 4.21125 4.22208 4.24560 4.25798 Alpha virt. eigenvalues -- 4.26616 4.27388 4.28684 4.30937 4.33203 Alpha virt. eigenvalues -- 4.33517 4.35486 4.38039 4.38084 4.38856 Alpha virt. eigenvalues -- 4.39600 4.40465 4.42121 4.44069 4.45127 Alpha virt. eigenvalues -- 4.45970 4.47699 4.48909 4.50284 4.52135 Alpha virt. eigenvalues -- 4.52742 4.54343 4.55989 4.57584 4.59425 Alpha virt. eigenvalues -- 4.59703 4.60267 4.61095 4.62254 4.63526 Alpha virt. eigenvalues -- 4.65071 4.66461 4.67982 4.68659 4.71888 Alpha virt. eigenvalues -- 4.72847 4.73541 4.74123 4.77024 4.79197 Alpha virt. eigenvalues -- 4.81622 4.83114 4.84518 4.85725 4.86143 Alpha virt. eigenvalues -- 4.87099 4.87434 4.89909 4.90850 4.91983 Alpha virt. eigenvalues -- 4.93987 4.96296 4.98967 5.00215 5.01121 Alpha virt. eigenvalues -- 5.01948 5.04132 5.05383 5.06369 5.07964 Alpha virt. eigenvalues -- 5.09001 5.09889 5.12770 5.13985 5.14618 Alpha virt. eigenvalues -- 5.16086 5.16196 5.17027 5.18261 5.20087 Alpha virt. eigenvalues -- 5.22744 5.24595 5.25615 5.26534 5.28261 Alpha virt. eigenvalues -- 5.29196 5.30641 5.33835 5.34449 5.35792 Alpha virt. eigenvalues -- 5.37768 5.38892 5.40654 5.41600 5.43012 Alpha virt. eigenvalues -- 5.44252 5.46548 5.48028 5.50942 5.52895 Alpha virt. eigenvalues -- 5.54343 5.56545 5.58163 5.60275 5.63401 Alpha virt. eigenvalues -- 5.64437 5.66009 5.68212 5.73266 5.75562 Alpha virt. eigenvalues -- 5.77377 5.80750 5.84519 5.86091 5.87113 Alpha virt. eigenvalues -- 5.89360 5.90015 5.92670 5.94706 5.96122 Alpha virt. eigenvalues -- 5.98721 5.99195 6.01795 6.03835 6.06459 Alpha virt. eigenvalues -- 6.11787 6.13530 6.16958 6.18913 6.20070 Alpha virt. eigenvalues -- 6.22938 6.33584 6.37885 6.40784 6.45447 Alpha virt. eigenvalues -- 6.48193 6.50271 6.56887 6.57652 6.58927 Alpha virt. eigenvalues -- 6.60093 6.62168 6.62714 6.64639 6.67572 Alpha virt. eigenvalues -- 6.70015 6.71911 6.72674 6.75157 6.78447 Alpha virt. eigenvalues -- 6.81833 6.84610 6.92063 6.95470 7.03400 Alpha virt. eigenvalues -- 7.04559 7.11634 7.13240 7.16154 7.20052 Alpha virt. eigenvalues -- 7.23166 7.24464 7.31065 7.36256 7.40946 Alpha virt. eigenvalues -- 7.53374 7.65015 7.73704 7.90599 7.94192 Alpha virt. eigenvalues -- 8.24968 8.28442 12.94768 14.38076 16.53549 Alpha virt. eigenvalues -- 17.15791 17.50970 17.59281 17.95348 18.22408 Alpha virt. eigenvalues -- 19.16301 Beta occ. eigenvalues -- -19.36363 -19.30690 -19.25504 -10.35629 -10.35534 Beta occ. eigenvalues -- -10.30218 -10.29525 -10.28353 -10.27994 -1.26336 Beta occ. eigenvalues -- -1.12616 -0.96058 -0.90452 -0.85432 -0.79751 Beta occ. eigenvalues -- -0.78033 -0.70805 -0.66977 -0.60249 -0.59603 Beta occ. eigenvalues -- -0.56936 -0.56382 -0.55101 -0.53672 -0.51782 Beta occ. eigenvalues -- -0.49580 -0.47669 -0.46721 -0.46661 -0.45640 Beta occ. eigenvalues -- -0.44157 -0.43165 -0.42578 -0.40582 -0.36444 Beta occ. eigenvalues -- -0.35060 Beta virt. eigenvalues -- -0.03494 0.02703 0.03211 0.03823 0.03967 Beta virt. eigenvalues -- 0.05083 0.05489 0.05588 0.05830 0.06320 Beta virt. eigenvalues -- 0.07714 0.07801 0.08009 0.08734 0.10059 Beta virt. eigenvalues -- 0.10759 0.11286 0.11567 0.11731 0.11829 Beta virt. eigenvalues -- 0.12379 0.12727 0.13044 0.13531 0.13977 Beta virt. eigenvalues -- 0.14236 0.14529 0.14745 0.15511 0.16055 Beta virt. eigenvalues -- 0.16346 0.16996 0.17455 0.18131 0.18322 Beta virt. eigenvalues -- 0.18829 0.19957 0.20248 0.20673 0.21022 Beta virt. eigenvalues -- 0.21482 0.22450 0.22774 0.23031 0.23144 Beta virt. eigenvalues -- 0.23529 0.24044 0.24341 0.24909 0.25038 Beta virt. eigenvalues -- 0.25439 0.26141 0.26615 0.27567 0.28463 Beta virt. eigenvalues -- 0.28790 0.28864 0.29669 0.29731 0.30138 Beta virt. eigenvalues -- 0.30476 0.30849 0.31371 0.31643 0.32631 Beta virt. eigenvalues -- 0.33159 0.33605 0.34258 0.34790 0.34928 Beta virt. eigenvalues -- 0.35393 0.35978 0.36509 0.36991 0.37220 Beta virt. eigenvalues -- 0.37519 0.37786 0.38504 0.38768 0.38986 Beta virt. eigenvalues -- 0.39415 0.39595 0.40300 0.41034 0.41226 Beta virt. eigenvalues -- 0.41409 0.41976 0.42336 0.42925 0.43233 Beta virt. eigenvalues -- 0.43683 0.43949 0.44618 0.44891 0.45853 Beta virt. eigenvalues -- 0.46077 0.46365 0.47001 0.47485 0.48151 Beta virt. eigenvalues -- 0.48495 0.49023 0.49623 0.49993 0.50235 Beta virt. eigenvalues -- 0.50355 0.51509 0.51837 0.52134 0.52801 Beta virt. eigenvalues -- 0.53280 0.53569 0.53849 0.54892 0.55295 Beta virt. eigenvalues -- 0.55768 0.56274 0.56719 0.57790 0.58135 Beta virt. eigenvalues -- 0.58446 0.59014 0.59628 0.60323 0.60557 Beta virt. eigenvalues -- 0.61052 0.61660 0.62270 0.62610 0.63402 Beta virt. eigenvalues -- 0.63902 0.64262 0.64987 0.65465 0.66613 Beta virt. eigenvalues -- 0.68060 0.68518 0.69465 0.69724 0.70853 Beta virt. eigenvalues -- 0.71783 0.72466 0.72977 0.73382 0.74070 Beta virt. eigenvalues -- 0.75034 0.75345 0.76274 0.76505 0.76765 Beta virt. eigenvalues -- 0.77383 0.77701 0.77998 0.79229 0.79787 Beta virt. eigenvalues -- 0.80057 0.81200 0.81818 0.82387 0.82785 Beta virt. eigenvalues -- 0.83291 0.83931 0.84299 0.84895 0.85175 Beta virt. eigenvalues -- 0.86306 0.86492 0.87443 0.88395 0.88616 Beta virt. eigenvalues -- 0.89176 0.89563 0.89902 0.90226 0.90745 Beta virt. eigenvalues -- 0.91636 0.91958 0.92547 0.93746 0.94375 Beta virt. eigenvalues -- 0.94869 0.95315 0.95606 0.96606 0.96939 Beta virt. eigenvalues -- 0.97169 0.97569 0.98114 0.98943 0.99625 Beta virt. eigenvalues -- 0.99856 1.00280 1.01365 1.01614 1.02326 Beta virt. eigenvalues -- 1.02689 1.03676 1.04535 1.05011 1.06367 Beta virt. eigenvalues -- 1.06976 1.07344 1.07711 1.08040 1.08666 Beta virt. eigenvalues -- 1.09870 1.10081 1.11041 1.11709 1.11907 Beta virt. eigenvalues -- 1.12320 1.12409 1.13671 1.14209 1.14964 Beta virt. eigenvalues -- 1.15357 1.16175 1.17191 1.18084 1.18680 Beta virt. eigenvalues -- 1.18896 1.19789 1.20308 1.20821 1.21323 Beta virt. eigenvalues -- 1.22529 1.23150 1.23277 1.24896 1.25482 Beta virt. eigenvalues -- 1.26964 1.27209 1.28175 1.28962 1.29590 Beta virt. eigenvalues -- 1.30239 1.30972 1.31895 1.32492 1.33468 Beta virt. eigenvalues -- 1.33911 1.35072 1.35722 1.36789 1.36877 Beta virt. eigenvalues -- 1.37785 1.38931 1.39644 1.40158 1.40823 Beta virt. eigenvalues -- 1.41880 1.42715 1.42994 1.44033 1.44759 Beta virt. eigenvalues -- 1.45099 1.45971 1.46193 1.47718 1.48111 Beta virt. eigenvalues -- 1.49352 1.49698 1.50704 1.51750 1.51985 Beta virt. eigenvalues -- 1.52331 1.52475 1.53671 1.54402 1.55962 Beta virt. eigenvalues -- 1.56739 1.57131 1.57281 1.57687 1.58582 Beta virt. eigenvalues -- 1.58840 1.59416 1.60158 1.61578 1.61758 Beta virt. eigenvalues -- 1.61830 1.62350 1.63576 1.64120 1.64720 Beta virt. eigenvalues -- 1.65445 1.65909 1.66441 1.67562 1.67992 Beta virt. eigenvalues -- 1.68781 1.69253 1.69528 1.69821 1.71629 Beta virt. eigenvalues -- 1.72017 1.72789 1.73689 1.74329 1.74489 Beta virt. eigenvalues -- 1.75522 1.75948 1.76233 1.78228 1.78837 Beta virt. eigenvalues -- 1.79305 1.80330 1.81064 1.82043 1.82675 Beta virt. eigenvalues -- 1.83059 1.84025 1.84865 1.86483 1.87090 Beta virt. eigenvalues -- 1.87934 1.88629 1.88754 1.89876 1.90295 Beta virt. eigenvalues -- 1.91561 1.92554 1.93158 1.94270 1.94833 Beta virt. eigenvalues -- 1.95656 1.96571 1.97593 1.98118 1.99053 Beta virt. eigenvalues -- 2.01387 2.01692 2.02662 2.03090 2.04342 Beta virt. eigenvalues -- 2.05319 2.05573 2.06783 2.07501 2.08081 Beta virt. eigenvalues -- 2.08122 2.09663 2.10515 2.11990 2.12679 Beta virt. eigenvalues -- 2.12815 2.13796 2.14479 2.15642 2.17178 Beta virt. eigenvalues -- 2.17959 2.18476 2.19168 2.19378 2.21256 Beta virt. eigenvalues -- 2.21451 2.22903 2.23885 2.24935 2.26318 Beta virt. eigenvalues -- 2.27932 2.29299 2.29763 2.30835 2.31745 Beta virt. eigenvalues -- 2.33043 2.34276 2.35954 2.36605 2.37697 Beta virt. eigenvalues -- 2.38091 2.39320 2.39840 2.41169 2.44245 Beta virt. eigenvalues -- 2.44290 2.45705 2.46962 2.49507 2.50280 Beta virt. eigenvalues -- 2.51600 2.53395 2.54268 2.56419 2.58099 Beta virt. eigenvalues -- 2.59816 2.61763 2.62926 2.63147 2.67193 Beta virt. eigenvalues -- 2.68044 2.69960 2.71805 2.73290 2.74206 Beta virt. eigenvalues -- 2.77241 2.79217 2.80167 2.82652 2.82821 Beta virt. eigenvalues -- 2.87747 2.88467 2.89945 2.93023 2.93669 Beta virt. eigenvalues -- 2.96367 2.98567 3.01770 3.02412 3.04497 Beta virt. eigenvalues -- 3.06278 3.08631 3.09055 3.11547 3.17381 Beta virt. eigenvalues -- 3.19711 3.20652 3.21618 3.23247 3.23825 Beta virt. eigenvalues -- 3.26898 3.29392 3.30599 3.31742 3.33013 Beta virt. eigenvalues -- 3.33878 3.35551 3.36440 3.39117 3.40751 Beta virt. eigenvalues -- 3.41834 3.43047 3.43969 3.44533 3.45751 Beta virt. eigenvalues -- 3.46701 3.48134 3.49938 3.50477 3.51291 Beta virt. eigenvalues -- 3.52600 3.53877 3.55430 3.56374 3.57169 Beta virt. eigenvalues -- 3.58207 3.58619 3.59865 3.61070 3.61592 Beta virt. eigenvalues -- 3.63397 3.63533 3.64352 3.66120 3.66747 Beta virt. eigenvalues -- 3.67925 3.68791 3.70258 3.71391 3.71932 Beta virt. eigenvalues -- 3.72698 3.73441 3.75444 3.76083 3.77623 Beta virt. eigenvalues -- 3.78527 3.79141 3.79773 3.81382 3.83119 Beta virt. eigenvalues -- 3.83173 3.84793 3.85874 3.86113 3.87954 Beta virt. eigenvalues -- 3.89060 3.91160 3.91940 3.93526 3.93959 Beta virt. eigenvalues -- 3.94598 3.96268 3.96882 3.98239 4.00246 Beta virt. eigenvalues -- 4.00696 4.02413 4.03291 4.03317 4.04766 Beta virt. eigenvalues -- 4.06545 4.07354 4.08364 4.09140 4.11389 Beta virt. eigenvalues -- 4.12557 4.12804 4.14708 4.15493 4.16174 Beta virt. eigenvalues -- 4.19218 4.20183 4.21229 4.22695 4.24673 Beta virt. eigenvalues -- 4.26030 4.26678 4.27436 4.29217 4.31278 Beta virt. eigenvalues -- 4.33361 4.33786 4.36125 4.38253 4.38413 Beta virt. eigenvalues -- 4.39087 4.39762 4.40755 4.42558 4.44211 Beta virt. eigenvalues -- 4.45949 4.45985 4.47993 4.48996 4.50407 Beta virt. eigenvalues -- 4.52782 4.52983 4.54837 4.56441 4.57836 Beta virt. eigenvalues -- 4.59636 4.59802 4.60357 4.61370 4.62359 Beta virt. eigenvalues -- 4.63663 4.65316 4.66520 4.68019 4.68748 Beta virt. eigenvalues -- 4.72003 4.72919 4.73598 4.74241 4.77087 Beta virt. eigenvalues -- 4.79255 4.81756 4.83146 4.84545 4.85830 Beta virt. eigenvalues -- 4.86155 4.87343 4.87474 4.89982 4.90882 Beta virt. eigenvalues -- 4.92042 4.94074 4.96403 4.99017 5.00347 Beta virt. eigenvalues -- 5.01195 5.02000 5.04171 5.05424 5.06401 Beta virt. eigenvalues -- 5.08003 5.09056 5.09944 5.12795 5.14071 Beta virt. eigenvalues -- 5.14639 5.16177 5.16241 5.17064 5.18311 Beta virt. eigenvalues -- 5.20127 5.22820 5.24641 5.25709 5.26572 Beta virt. eigenvalues -- 5.28309 5.29239 5.30656 5.33856 5.34480 Beta virt. eigenvalues -- 5.35845 5.37822 5.38920 5.40690 5.41638 Beta virt. eigenvalues -- 5.43046 5.44300 5.46583 5.48052 5.50981 Beta virt. eigenvalues -- 5.52919 5.54393 5.56571 5.58171 5.60287 Beta virt. eigenvalues -- 5.63459 5.64502 5.66062 5.69267 5.73362 Beta virt. eigenvalues -- 5.75735 5.77686 5.80798 5.84743 5.86280 Beta virt. eigenvalues -- 5.87159 5.89417 5.90275 5.92781 5.95197 Beta virt. eigenvalues -- 5.96892 5.98973 5.99543 6.02910 6.04242 Beta virt. eigenvalues -- 6.06531 6.11867 6.14813 6.20422 6.21118 Beta virt. eigenvalues -- 6.23600 6.23794 6.34543 6.38767 6.42925 Beta virt. eigenvalues -- 6.47293 6.48287 6.51428 6.57673 6.58270 Beta virt. eigenvalues -- 6.59361 6.60744 6.62442 6.64309 6.66229 Beta virt. eigenvalues -- 6.67644 6.70051 6.72464 6.77535 6.78835 Beta virt. eigenvalues -- 6.80604 6.81897 6.86343 6.96925 6.97718 Beta virt. eigenvalues -- 7.03425 7.04599 7.15067 7.15251 7.16265 Beta virt. eigenvalues -- 7.21016 7.24367 7.26236 7.32416 7.36376 Beta virt. eigenvalues -- 7.44077 7.53390 7.65022 7.74753 7.91784 Beta virt. eigenvalues -- 7.94207 8.25809 8.28601 12.97782 14.39492 Beta virt. eigenvalues -- 16.53557 17.15781 17.50969 17.59283 17.95348 Beta virt. eigenvalues -- 18.22401 19.16301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.361071 0.464282 0.021339 -0.002068 -0.058981 -0.017183 2 C 0.464282 6.828441 0.437930 0.425055 -0.273022 -0.011702 3 H 0.021339 0.437930 0.366070 -0.013230 -0.038145 -0.020628 4 H -0.002068 0.425055 -0.013230 0.402540 0.008785 -0.004965 5 C -0.058981 -0.273022 -0.038145 0.008785 5.818404 -0.106132 6 C -0.017183 -0.011702 -0.020628 -0.004965 -0.106132 6.150384 7 H -0.004214 -0.027967 -0.016156 -0.002894 -0.017831 0.279861 8 H -0.031395 -0.107410 -0.006105 -0.004039 -0.104393 0.343605 9 C 0.004692 -0.010839 0.004787 0.001268 0.052816 0.066974 10 H 0.003487 0.009152 0.000983 -0.000488 -0.056107 -0.053009 11 H 0.000314 0.001912 0.001491 0.000133 -0.015635 -0.012090 12 C 0.000803 -0.015262 0.001945 -0.000551 -0.074091 -0.012934 13 H 0.000216 0.001192 0.000372 -0.000110 -0.026026 -0.014968 14 H -0.000335 -0.000330 0.000143 0.000026 0.016441 0.021603 15 C -0.003636 -0.119241 -0.008027 -0.042298 -0.603468 -0.048362 16 H -0.004085 -0.037932 -0.001737 -0.000314 -0.067296 -0.007785 17 H 0.000047 0.013852 0.001457 -0.003642 -0.025526 -0.043227 18 H 0.000522 -0.028853 -0.002990 -0.012702 -0.098364 0.012903 19 O 0.004775 0.003202 -0.004614 -0.015278 -0.578415 0.117239 20 H 0.005255 0.003902 -0.002488 0.007718 0.033862 0.003674 21 O -0.000475 -0.004236 -0.000032 -0.000102 -0.007095 0.008683 22 O 0.000232 0.000269 0.000023 -0.000025 -0.003426 -0.009529 7 8 9 10 11 12 1 H -0.004214 -0.031395 0.004692 0.003487 0.000314 0.000803 2 C -0.027967 -0.107410 -0.010839 0.009152 0.001912 -0.015262 3 H -0.016156 -0.006105 0.004787 0.000983 0.001491 0.001945 4 H -0.002894 -0.004039 0.001268 -0.000488 0.000133 -0.000551 5 C -0.017831 -0.104393 0.052816 -0.056107 -0.015635 -0.074091 6 C 0.279861 0.343605 0.066974 -0.053009 -0.012090 -0.012934 7 H 0.556518 0.025966 -0.027856 -0.012426 -0.029354 -0.049840 8 H 0.025966 0.566116 -0.089178 -0.035430 0.005236 0.000248 9 C -0.027856 -0.089178 5.891425 0.396726 0.438441 -0.207803 10 H -0.012426 -0.035430 0.396726 0.629323 -0.009052 -0.072996 11 H -0.029354 0.005236 0.438441 -0.009052 0.465008 -0.075445 12 C -0.049840 0.000248 -0.207803 -0.072996 -0.075445 6.284529 13 H -0.028604 -0.004689 0.033169 0.063008 0.002777 0.320390 14 H 0.011794 0.006867 -0.112357 -0.100989 -0.017588 0.376864 15 C 0.010337 0.051000 -0.034075 -0.012264 -0.012245 -0.014050 16 H -0.001277 0.007607 -0.000584 -0.001188 -0.000216 0.003847 17 H -0.000745 0.004362 -0.001274 -0.012192 -0.004003 -0.009876 18 H 0.005931 0.000391 0.003684 0.001703 -0.000129 0.000903 19 O 0.005343 0.027558 0.010272 -0.004724 0.012601 0.005991 20 H -0.001653 0.000666 0.000959 -0.002396 -0.000947 0.006052 21 O -0.016826 -0.040547 -0.018863 -0.014095 0.006451 0.049944 22 O -0.000023 0.007630 -0.013976 -0.004037 -0.002711 -0.114990 13 14 15 16 17 18 1 H 0.000216 -0.000335 -0.003636 -0.004085 0.000047 0.000522 2 C 0.001192 -0.000330 -0.119241 -0.037932 0.013852 -0.028853 3 H 0.000372 0.000143 -0.008027 -0.001737 0.001457 -0.002990 4 H -0.000110 0.000026 -0.042298 -0.000314 -0.003642 -0.012702 5 C -0.026026 0.016441 -0.603468 -0.067296 -0.025526 -0.098364 6 C -0.014968 0.021603 -0.048362 -0.007785 -0.043227 0.012903 7 H -0.028604 0.011794 0.010337 -0.001277 -0.000745 0.005931 8 H -0.004689 0.006867 0.051000 0.007607 0.004362 0.000391 9 C 0.033169 -0.112357 -0.034075 -0.000584 -0.001274 0.003684 10 H 0.063008 -0.100989 -0.012264 -0.001188 -0.012192 0.001703 11 H 0.002777 -0.017588 -0.012245 -0.000216 -0.004003 -0.000129 12 C 0.320390 0.376864 -0.014050 0.003847 -0.009876 0.000903 13 H 0.588927 -0.206020 0.000204 0.000482 -0.000995 -0.000198 14 H -0.206020 0.658290 0.000521 0.000074 0.000405 0.000135 15 C 0.000204 0.000521 6.827983 0.432442 0.397625 0.499742 16 H 0.000482 0.000074 0.432442 0.371098 -0.009372 0.008015 17 H -0.000995 0.000405 0.397625 -0.009372 0.404754 -0.011066 18 H -0.000198 0.000135 0.499742 0.008015 -0.011066 0.389960 19 O 0.001078 -0.000493 0.045360 0.002453 0.035143 0.003522 20 H -0.000228 0.000867 -0.022741 0.000764 -0.006581 0.001048 21 O 0.005976 0.016568 0.000229 0.000033 0.000001 -0.000047 22 O 0.037081 0.036246 -0.000022 0.000078 0.000160 -0.000052 19 20 21 22 1 H 0.004775 0.005255 -0.000475 0.000232 2 C 0.003202 0.003902 -0.004236 0.000269 3 H -0.004614 -0.002488 -0.000032 0.000023 4 H -0.015278 0.007718 -0.000102 -0.000025 5 C -0.578415 0.033862 -0.007095 -0.003426 6 C 0.117239 0.003674 0.008683 -0.009529 7 H 0.005343 -0.001653 -0.016826 -0.000023 8 H 0.027558 0.000666 -0.040547 0.007630 9 C 0.010272 0.000959 -0.018863 -0.013976 10 H -0.004724 -0.002396 -0.014095 -0.004037 11 H 0.012601 -0.000947 0.006451 -0.002711 12 C 0.005991 0.006052 0.049944 -0.114990 13 H 0.001078 -0.000228 0.005976 0.037081 14 H -0.000493 0.000867 0.016568 0.036246 15 C 0.045360 -0.022741 0.000229 -0.000022 16 H 0.002453 0.000764 0.000033 0.000078 17 H 0.035143 -0.006581 0.000001 0.000160 18 H 0.003522 0.001048 -0.000047 -0.000052 19 O 9.068255 0.132154 0.002369 0.000495 20 H 0.132154 0.704221 -0.000943 0.000331 21 O 0.002369 -0.000943 8.381578 -0.240517 22 O 0.000495 0.000331 -0.240517 8.692481 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000015 0.000228 0.000184 -0.000835 0.000491 0.000070 2 C 0.000228 -0.000670 -0.000675 0.001240 -0.000280 -0.000278 3 H 0.000184 -0.000675 0.000726 -0.001480 0.002263 0.000323 4 H -0.000835 0.001240 -0.001480 0.003507 -0.002837 -0.000490 5 C 0.000491 -0.000280 0.002263 -0.002837 0.005750 -0.011753 6 C 0.000070 -0.000278 0.000323 -0.000490 -0.011753 0.001135 7 H 0.000386 -0.000715 0.000552 -0.000173 0.004992 0.004746 8 H 0.000487 -0.000336 -0.000599 0.000466 -0.009440 -0.005271 9 C -0.000579 0.002059 -0.001461 0.001587 0.009589 -0.002695 10 H -0.000171 -0.000018 -0.000135 0.000134 -0.003399 0.014073 11 H 0.000040 0.000069 -0.000185 0.000061 -0.004190 -0.000654 12 C -0.000011 0.000199 -0.000059 0.000078 0.002647 -0.008260 13 H -0.000062 -0.000087 0.000042 -0.000049 -0.000005 0.004540 14 H 0.000064 0.000080 -0.000019 0.000024 -0.000123 -0.005484 15 C -0.000063 -0.000812 0.000353 -0.000877 0.003431 0.001361 16 H -0.000073 -0.000049 0.000050 -0.000166 0.000453 0.000597 17 H 0.000089 0.000154 0.000092 0.000015 -0.001193 -0.002305 18 H -0.000069 -0.000414 0.000083 -0.000456 0.001048 0.001261 19 O -0.000095 0.000454 -0.000356 0.000735 -0.001019 0.000974 20 H 0.000135 -0.000409 0.000198 -0.000461 0.001585 0.000601 21 O -0.000215 0.000256 0.000091 -0.000016 0.003101 0.010077 22 O 0.000004 -0.000034 -0.000019 -0.000001 -0.000373 -0.002658 7 8 9 10 11 12 1 H 0.000386 0.000487 -0.000579 -0.000171 0.000040 -0.000011 2 C -0.000715 -0.000336 0.002059 -0.000018 0.000069 0.000199 3 H 0.000552 -0.000599 -0.001461 -0.000135 -0.000185 -0.000059 4 H -0.000173 0.000466 0.001587 0.000134 0.000061 0.000078 5 C 0.004992 -0.009440 0.009589 -0.003399 -0.004190 0.002647 6 C 0.004746 -0.005271 -0.002695 0.014073 -0.000654 -0.008260 7 H -0.005661 -0.006068 0.003079 -0.000823 0.000084 0.000538 8 H -0.006068 0.024007 -0.005443 0.004842 0.005682 -0.000980 9 C 0.003079 -0.005443 0.052442 -0.011924 -0.004956 -0.025298 10 H -0.000823 0.004842 -0.011924 0.005041 0.006063 -0.013464 11 H 0.000084 0.005682 -0.004956 0.006063 0.024022 -0.019476 12 C 0.000538 -0.000980 -0.025298 -0.013464 -0.019476 0.017938 13 H -0.000959 0.003411 0.001528 0.000129 0.004298 -0.012136 14 H -0.000865 -0.002678 -0.017144 0.001129 -0.009622 0.037537 15 C 0.000427 -0.000632 -0.002885 -0.000904 -0.000895 -0.000948 16 H 0.000318 0.000113 -0.001264 -0.000135 -0.000329 -0.000039 17 H -0.000052 -0.000550 0.002642 0.000056 -0.000792 0.000443 18 H 0.000174 0.000032 -0.001537 -0.000149 -0.000310 -0.000006 19 O -0.000222 0.001318 -0.000723 0.000242 0.000231 -0.000196 20 H -0.000074 -0.001376 -0.000103 -0.000465 -0.000256 0.000232 21 O 0.000824 -0.010571 0.014109 -0.000192 0.000322 0.001354 22 O 0.000411 0.002854 -0.002986 -0.000298 -0.000427 -0.002548 13 14 15 16 17 18 1 H -0.000062 0.000064 -0.000063 -0.000073 0.000089 -0.000069 2 C -0.000087 0.000080 -0.000812 -0.000049 0.000154 -0.000414 3 H 0.000042 -0.000019 0.000353 0.000050 0.000092 0.000083 4 H -0.000049 0.000024 -0.000877 -0.000166 0.000015 -0.000456 5 C -0.000005 -0.000123 0.003431 0.000453 -0.001193 0.001048 6 C 0.004540 -0.005484 0.001361 0.000597 -0.002305 0.001261 7 H -0.000959 -0.000865 0.000427 0.000318 -0.000052 0.000174 8 H 0.003411 -0.002678 -0.000632 0.000113 -0.000550 0.000032 9 C 0.001528 -0.017144 -0.002885 -0.001264 0.002642 -0.001537 10 H 0.000129 0.001129 -0.000904 -0.000135 0.000056 -0.000149 11 H 0.004298 -0.009622 -0.000895 -0.000329 -0.000792 -0.000310 12 C -0.012136 0.037537 -0.000948 -0.000039 0.000443 -0.000006 13 H 0.018190 -0.005673 0.000187 0.000018 0.000087 0.000043 14 H -0.005673 0.022986 -0.000139 -0.000016 -0.000070 -0.000023 15 C 0.000187 -0.000139 0.002047 0.000168 0.000528 0.000174 16 H 0.000018 -0.000016 0.000168 -0.000013 0.000290 0.000135 17 H 0.000087 -0.000070 0.000528 0.000290 0.000168 0.000049 18 H 0.000043 -0.000023 0.000174 0.000135 0.000049 0.000242 19 O -0.000113 0.000096 -0.000778 -0.000173 0.000330 -0.000364 20 H 0.000067 -0.000079 0.000092 0.000041 0.000016 0.000128 21 O -0.010340 -0.019553 0.000167 -0.000013 0.000076 0.000012 22 O 0.005089 0.009842 -0.000001 0.000010 0.000006 0.000000 19 20 21 22 1 H -0.000095 0.000135 -0.000215 0.000004 2 C 0.000454 -0.000409 0.000256 -0.000034 3 H -0.000356 0.000198 0.000091 -0.000019 4 H 0.000735 -0.000461 -0.000016 -0.000001 5 C -0.001019 0.001585 0.003101 -0.000373 6 C 0.000974 0.000601 0.010077 -0.002658 7 H -0.000222 -0.000074 0.000824 0.000411 8 H 0.001318 -0.001376 -0.010571 0.002854 9 C -0.000723 -0.000103 0.014109 -0.002986 10 H 0.000242 -0.000465 -0.000192 -0.000298 11 H 0.000231 -0.000256 0.000322 -0.000427 12 C -0.000196 0.000232 0.001354 -0.002548 13 H -0.000113 0.000067 -0.010340 0.005089 14 H 0.000096 -0.000079 -0.019553 0.009842 15 C -0.000778 0.000092 0.000167 -0.000001 16 H -0.000173 0.000041 -0.000013 0.000010 17 H 0.000330 0.000016 0.000076 0.000006 18 H -0.000364 0.000128 0.000012 0.000000 19 O 0.000621 -0.000724 -0.000264 0.000039 20 H -0.000724 0.000652 0.000247 -0.000011 21 O -0.000264 0.000247 0.439907 -0.148567 22 O 0.000039 -0.000011 -0.148567 0.855513 Mulliken charges and spin densities: 1 2 1 H 0.255337 -0.000011 2 C -1.552396 -0.000034 3 H 0.277611 -0.000031 4 H 0.257182 0.000006 5 C 2.223644 0.000738 6 C -0.642408 -0.000088 7 H 0.341915 0.000920 8 H 0.375935 -0.000731 9 C -0.388405 0.008037 10 H 0.287012 -0.000368 11 H 0.245053 -0.001219 12 C -0.403677 -0.022455 13 H 0.226966 0.008206 14 H 0.291267 0.010269 15 C -1.345015 0.000001 16 H 0.304894 -0.000077 17 H 0.270693 0.000080 18 H 0.225944 0.000053 19 O -0.874285 0.000013 20 H 0.136504 0.000034 21 O -0.128053 0.280813 22 O -0.385717 0.715845 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.762266 -0.000070 5 C 2.223644 0.000738 6 C 0.075442 0.000100 9 C 0.143660 0.006449 12 C 0.114557 -0.003980 15 C -0.543484 0.000056 19 O -0.737781 0.000048 21 O -0.128053 0.280813 22 O -0.385717 0.715845 Electronic spatial extent (au): = 1827.4589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9298 Y= 1.0304 Z= -1.5304 Tot= 2.6698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4188 YY= -53.1525 ZZ= -56.9687 XY= 6.5982 XZ= 2.4505 YZ= -1.6574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9054 YY= 6.3608 ZZ= 2.5446 XY= 6.5982 XZ= 2.4505 YZ= -1.6574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.9515 YYY= -5.3984 ZZZ= 1.5568 XYY= 3.2435 XXY= 15.0726 XXZ= -4.4431 XZZ= 11.7992 YZZ= -4.2856 YYZ= 6.4163 XYZ= 3.3904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1936.6249 YYYY= -332.7892 ZZZZ= -211.2536 XXXY= 45.9945 XXXZ= 9.3006 YYYX= 1.6591 YYYZ= -8.0697 ZZZX= 1.9261 ZZZY= -12.0788 XXYY= -352.4460 XXZZ= -338.7467 YYZZ= -87.2482 XXYZ= 2.6199 YYXZ= -9.4334 ZZXY= 1.0866 N-N= 4.793228592689D+02 E-N=-2.038549519604D+03 KE= 4.590218144018D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00085 -0.00030 -0.00028 2 C(13) -0.00001 -0.01174 -0.00419 -0.00391 3 H(1) 0.00000 0.00237 0.00084 0.00079 4 H(1) 0.00000 -0.00702 -0.00251 -0.00234 5 C(13) -0.00001 -0.00777 -0.00277 -0.00259 6 C(13) -0.00005 -0.06147 -0.02194 -0.02051 7 H(1) 0.00004 0.19114 0.06820 0.06376 8 H(1) 0.00016 0.73070 0.26073 0.24373 9 C(13) -0.00094 -1.05615 -0.37686 -0.35229 10 H(1) -0.00011 -0.50875 -0.18153 -0.16970 11 H(1) -0.00041 -1.82790 -0.65224 -0.60972 12 C(13) -0.01017 -11.42991 -4.07848 -3.81261 13 H(1) 0.00421 18.82958 6.71886 6.28087 14 H(1) 0.00514 22.98833 8.20281 7.66808 15 C(13) 0.00003 0.03091 0.01103 0.01031 16 H(1) 0.00000 -0.00093 -0.00033 -0.00031 17 H(1) 0.00000 -0.01748 -0.00624 -0.00583 18 H(1) 0.00001 0.02318 0.00827 0.00773 19 O(17) 0.00000 -0.00181 -0.00065 -0.00060 20 H(1) 0.00000 -0.00101 -0.00036 -0.00034 21 O(17) 0.03936 -23.86130 -8.51431 -7.95927 22 O(17) 0.03830 -23.21665 -8.28428 -7.74424 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001372 -0.000586 -0.000786 2 Atom 0.001342 -0.000681 -0.000661 3 Atom 0.001049 -0.000603 -0.000446 4 Atom 0.000863 -0.000427 -0.000437 5 Atom 0.002310 -0.001173 -0.001137 6 Atom 0.005367 -0.002360 -0.003007 7 Atom 0.003044 -0.002173 -0.000871 8 Atom 0.008496 -0.004018 -0.004478 9 Atom 0.003972 -0.000425 -0.003547 10 Atom 0.004435 -0.001506 -0.002929 11 Atom 0.001617 0.000562 -0.002179 12 Atom 0.000823 0.008100 -0.008923 13 Atom -0.001925 0.001485 0.000440 14 Atom -0.006029 0.015343 -0.009314 15 Atom 0.001121 -0.000442 -0.000678 16 Atom 0.000889 -0.000386 -0.000503 17 Atom 0.000966 -0.000272 -0.000694 18 Atom 0.000763 -0.000342 -0.000421 19 Atom 0.001730 -0.000998 -0.000732 20 Atom 0.001888 -0.001099 -0.000789 21 Atom -0.553638 -0.160055 0.713693 22 Atom -1.002194 -0.344794 1.346989 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000701 0.000230 0.000083 2 Atom 0.000241 0.000265 0.000028 3 Atom 0.000153 0.000521 0.000053 4 Atom 0.000144 0.000068 0.000009 5 Atom -0.000357 -0.000013 0.000032 6 Atom -0.002201 0.001844 -0.000972 7 Atom -0.000964 0.002463 -0.000489 8 Atom 0.002299 0.001836 0.000449 9 Atom -0.005971 0.000231 -0.000010 10 Atom -0.004712 -0.003233 0.002010 11 Atom -0.003429 0.000413 -0.000197 12 Atom -0.011825 0.002378 -0.007076 13 Atom -0.008206 0.007229 -0.011095 14 Atom -0.006943 -0.000720 -0.000862 15 Atom -0.000662 0.000080 -0.000033 16 Atom -0.000553 0.000345 -0.000136 17 Atom -0.000847 -0.000081 0.000047 18 Atom -0.000301 -0.000009 0.000002 19 Atom -0.000136 -0.000763 0.000080 20 Atom 0.000458 -0.001027 -0.000144 21 Atom 0.396093 0.678499 0.946889 22 Atom 0.794831 1.239055 1.816604 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.437 -0.156 -0.146 0.1453 -0.6877 0.7113 1 H(1) Bbb -0.0008 -0.428 -0.153 -0.143 -0.2859 0.6590 0.6956 Bcc 0.0016 0.865 0.309 0.289 0.9472 0.3044 0.1009 Baa -0.0007 -0.095 -0.034 -0.032 -0.1400 0.9691 0.2029 2 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.1004 -0.2177 0.9708 Bcc 0.0014 0.189 0.067 0.063 0.9851 0.1155 0.1278 Baa -0.0006 -0.331 -0.118 -0.110 0.0414 0.9147 -0.4019 3 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 -0.3086 0.3943 0.8656 Bcc 0.0012 0.655 0.234 0.218 0.9503 0.0882 0.2986 Baa -0.0004 -0.237 -0.084 -0.079 -0.0712 0.8738 -0.4811 4 H(1) Bbb -0.0004 -0.234 -0.084 -0.078 -0.0976 0.4739 0.8751 Bcc 0.0009 0.471 0.168 0.157 0.9927 0.1093 0.0515 Baa -0.0012 -0.164 -0.058 -0.055 0.0932 0.9340 -0.3450 5 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.0391 0.3428 0.9386 Bcc 0.0023 0.315 0.112 0.105 0.9949 -0.1009 -0.0046 Baa -0.0037 -0.499 -0.178 -0.166 -0.0408 0.5374 0.8423 6 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 0.3333 0.8021 -0.4956 Bcc 0.0064 0.858 0.306 0.286 0.9419 -0.2605 0.2118 Baa -0.0024 -1.255 -0.448 -0.419 0.1142 0.9843 0.1348 7 H(1) Bbb -0.0021 -1.098 -0.392 -0.366 -0.4445 -0.0707 0.8930 Bcc 0.0044 2.353 0.840 0.785 0.8885 -0.1619 0.4294 Baa -0.0048 -2.550 -0.910 -0.851 -0.0709 -0.3395 0.9379 8 H(1) Bbb -0.0044 -2.340 -0.835 -0.781 -0.2103 0.9242 0.3187 Bcc 0.0092 4.890 1.745 1.631 0.9751 0.1747 0.1370 Baa -0.0046 -0.618 -0.220 -0.206 0.5696 0.8136 -0.1162 9 C(13) Bbb -0.0035 -0.474 -0.169 -0.158 0.0529 0.1048 0.9931 Bcc 0.0081 1.092 0.390 0.364 0.8202 -0.5718 0.0167 Baa -0.0044 -2.324 -0.829 -0.775 -0.0693 -0.6491 0.7576 10 H(1) Bbb -0.0040 -2.115 -0.755 -0.706 0.5579 0.6043 0.5688 Bcc 0.0083 4.439 1.584 1.481 0.8270 -0.4621 -0.3202 Baa -0.0024 -1.302 -0.465 -0.434 0.6015 0.6571 -0.4544 11 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 0.2520 0.3836 0.8884 Bcc 0.0046 2.448 0.873 0.817 0.7581 -0.6489 0.0651 Baa -0.0120 -1.606 -0.573 -0.536 0.2618 0.4545 0.8514 12 C(13) Bbb -0.0067 -0.900 -0.321 -0.300 0.7878 0.4090 -0.4606 Bcc 0.0187 2.506 0.894 0.836 -0.5576 0.7913 -0.2509 Baa -0.0102 -5.447 -1.944 -1.817 0.1463 0.7330 0.6643 13 H(1) Bbb -0.0078 -4.183 -1.493 -1.395 0.8650 0.2311 -0.4455 Bcc 0.0180 9.631 3.436 3.212 -0.4801 0.6398 -0.6002 Baa -0.0098 -5.245 -1.872 -1.750 0.4475 0.1536 0.8810 14 H(1) Bbb -0.0076 -4.047 -1.444 -1.350 0.8482 0.2391 -0.4726 Bcc 0.0174 9.292 3.316 3.100 -0.2832 0.9588 -0.0233 Baa -0.0007 -0.092 -0.033 -0.031 0.2598 0.7790 0.5707 15 C(13) Bbb -0.0007 -0.091 -0.033 -0.030 -0.2290 -0.5244 0.8201 Bcc 0.0014 0.183 0.065 0.061 0.9381 -0.3438 0.0422 Baa -0.0006 -0.318 -0.114 -0.106 0.2006 0.8468 0.4926 16 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 -0.3510 -0.4074 0.8431 Bcc 0.0012 0.628 0.224 0.209 0.9147 -0.3420 0.2155 Baa -0.0007 -0.377 -0.134 -0.126 0.3434 0.7340 -0.5860 17 H(1) Bbb -0.0007 -0.370 -0.132 -0.124 0.2979 0.5065 0.8091 Bcc 0.0014 0.747 0.267 0.249 0.8907 -0.4524 -0.0447 Baa -0.0004 -0.225 -0.080 -0.075 0.0939 0.3403 0.9356 18 H(1) Bbb -0.0004 -0.223 -0.080 -0.075 0.2287 0.9073 -0.3530 Bcc 0.0008 0.448 0.160 0.149 0.9690 -0.2471 -0.0074 Baa -0.0010 0.074 0.026 0.025 -0.0810 0.8888 -0.4510 19 O(17) Bbb -0.0009 0.067 0.024 0.022 0.2669 0.4553 0.8494 Bcc 0.0020 -0.141 -0.050 -0.047 0.9603 -0.0516 -0.2741 Baa -0.0012 -0.624 -0.223 -0.208 -0.2235 0.9435 -0.2447 20 H(1) Bbb -0.0011 -0.605 -0.216 -0.202 0.2656 0.3005 0.9161 Bcc 0.0023 1.230 0.439 0.410 0.9378 0.1397 -0.3177 Baa -0.8499 61.501 21.945 20.514 0.8849 0.1123 -0.4520 21 O(17) Bbb -0.7552 54.646 19.499 18.228 -0.3164 0.8572 -0.4064 Bcc 1.6051 -116.147 -41.444 -38.742 0.3418 0.5026 0.7941 Baa -1.5386 111.332 39.726 37.136 0.9340 -0.2754 -0.2277 22 O(17) Bbb -1.5024 108.710 38.790 36.262 0.1031 0.8178 -0.5662 Bcc 3.0410 -220.041 -78.516 -73.398 0.3421 0.5054 0.7922 --------------------------------------------------------------------------------- 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 -0.000871242 0.003071249 -0.000155587 2 6 0.001005688 0.001132111 0.000466434 3 1 0.000438626 0.000130337 0.003184165 4 1 0.002992079 0.000557590 -0.000824734 5 6 0.000413740 -0.000515576 0.004765563 6 6 -0.000430388 0.000744423 0.000337603 7 1 -0.000177709 -0.000143446 0.003230375 8 1 -0.001421218 0.002687904 -0.000181578 9 6 -0.000171983 -0.000533058 -0.000671394 10 1 0.000207435 -0.000164881 -0.003159167 11 1 0.000741450 -0.003198169 0.000539967 12 6 0.001888746 -0.005701417 0.002301495 13 1 -0.000965412 0.000092774 0.002858783 14 1 -0.002223459 -0.002156663 -0.001052654 15 6 0.000939664 -0.001629174 -0.000077528 16 1 0.000310770 -0.001165158 0.002850932 17 1 -0.000769789 -0.002408291 -0.001406560 18 1 0.002962938 -0.000270969 -0.000922822 19 8 0.002973880 -0.006120624 -0.006437731 20 1 -0.002779535 0.007812961 -0.002855096 21 8 0.014655463 0.002846970 -0.008068243 22 8 -0.019719744 0.004931108 0.005277776 ------------------------------------------------------------------- Cartesian Forces: Max 0.019719744 RMS 0.004054084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020950685 RMS 0.003130790 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00289 0.00301 0.00350 0.00498 Eigenvalues --- 0.00809 0.01122 0.03222 0.03485 0.04287 Eigenvalues --- 0.04707 0.04825 0.05295 0.05415 0.05473 Eigenvalues --- 0.05514 0.05551 0.05659 0.05915 0.06507 Eigenvalues --- 0.08493 0.08704 0.11383 0.12305 0.12480 Eigenvalues --- 0.13565 0.15917 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16656 Eigenvalues --- 0.21921 0.21948 0.21985 0.25000 0.27881 Eigenvalues --- 0.28869 0.28956 0.29290 0.30345 0.33815 Eigenvalues --- 0.33874 0.33999 0.34052 0.34181 0.34182 Eigenvalues --- 0.34237 0.34298 0.34333 0.34364 0.34365 Eigenvalues --- 0.34450 0.36133 0.39163 0.53915 0.61314 RFO step: Lambda=-2.67955904D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02802269 RMS(Int)= 0.00009399 Iteration 2 RMS(Cart)= 0.00015413 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 -0.00312 0.00000 -0.00912 -0.00912 2.06420 R2 2.07023 -0.00315 0.00000 -0.00914 -0.00914 2.06109 R3 2.06772 -0.00311 0.00000 -0.00899 -0.00899 2.05873 R4 2.90277 -0.00661 0.00000 -0.02267 -0.02267 2.88010 R5 2.92400 -0.00766 0.00000 -0.02723 -0.02723 2.89678 R6 2.89403 -0.00644 0.00000 -0.02180 -0.02180 2.87223 R7 2.72707 -0.00944 0.00000 -0.02394 -0.02394 2.70313 R8 2.07643 -0.00322 0.00000 -0.00945 -0.00945 2.06698 R9 2.07543 -0.00302 0.00000 -0.00884 -0.00884 2.06659 R10 2.90096 -0.00680 0.00000 -0.02328 -0.02328 2.87768 R11 2.07025 -0.00315 0.00000 -0.00915 -0.00915 2.06110 R12 2.07243 -0.00330 0.00000 -0.00962 -0.00962 2.06282 R13 2.87280 -0.00646 0.00000 -0.02112 -0.02112 2.85169 R14 2.06829 -0.00296 0.00000 -0.00857 -0.00857 2.05972 R15 2.06720 -0.00324 0.00000 -0.00934 -0.00934 2.05786 R16 2.77174 -0.00949 0.00000 -0.02608 -0.02608 2.74566 R17 2.06932 -0.00305 0.00000 -0.00883 -0.00883 2.06049 R18 2.06577 -0.00283 0.00000 -0.00815 -0.00815 2.05761 R19 2.06719 -0.00308 0.00000 -0.00890 -0.00890 2.05829 R20 1.82809 -0.00870 0.00000 -0.01605 -0.01605 1.81204 R21 2.49915 -0.02095 0.00000 -0.03402 -0.03402 2.46513 A1 1.87821 0.00070 0.00000 0.00407 0.00406 1.88226 A2 1.89011 0.00063 0.00000 0.00422 0.00421 1.89432 A3 1.93642 -0.00071 0.00000 -0.00429 -0.00430 1.93212 A4 1.89345 0.00057 0.00000 0.00344 0.00344 1.89688 A5 1.94156 -0.00068 0.00000 -0.00438 -0.00439 1.93717 A6 1.92247 -0.00043 0.00000 -0.00253 -0.00254 1.91993 A7 1.91425 -0.00008 0.00000 -0.00292 -0.00293 1.91133 A8 1.92730 0.00026 0.00000 0.00132 0.00129 1.92859 A9 1.91186 -0.00002 0.00000 0.00228 0.00227 1.91414 A10 1.96181 -0.00050 0.00000 -0.00515 -0.00515 1.95665 A11 1.91655 0.00004 0.00000 0.00007 0.00008 1.91663 A12 1.83022 0.00032 0.00000 0.00491 0.00490 1.83512 A13 1.89706 0.00071 0.00000 0.00180 0.00178 1.89884 A14 1.88313 0.00040 0.00000 0.00004 0.00005 1.88318 A15 2.00903 -0.00224 0.00000 -0.01178 -0.01180 1.99723 A16 1.85298 -0.00016 0.00000 0.00518 0.00517 1.85814 A17 1.91278 0.00057 0.00000 0.00154 0.00152 1.91430 A18 1.90240 0.00086 0.00000 0.00453 0.00451 1.90690 A19 1.91889 0.00039 0.00000 0.00025 0.00025 1.91914 A20 1.92926 0.00018 0.00000 -0.00059 -0.00058 1.92868 A21 1.97987 -0.00159 0.00000 -0.00843 -0.00844 1.97143 A22 1.85966 -0.00007 0.00000 0.00422 0.00421 1.86387 A23 1.90921 0.00048 0.00000 0.00140 0.00139 1.91060 A24 1.86241 0.00071 0.00000 0.00402 0.00401 1.86642 A25 1.97422 -0.00033 0.00000 -0.00387 -0.00388 1.97034 A26 1.96146 -0.00011 0.00000 -0.00144 -0.00143 1.96002 A27 1.88418 -0.00094 0.00000 -0.00467 -0.00468 1.87950 A28 1.90996 0.00030 0.00000 0.00372 0.00371 1.91368 A29 1.86510 0.00057 0.00000 0.00261 0.00260 1.86770 A30 1.86280 0.00059 0.00000 0.00418 0.00417 1.86698 A31 1.93346 -0.00056 0.00000 -0.00389 -0.00390 1.92956 A32 1.93838 -0.00062 0.00000 -0.00393 -0.00394 1.93444 A33 1.91868 -0.00035 0.00000 -0.00160 -0.00160 1.91708 A34 1.89808 0.00051 0.00000 0.00216 0.00215 1.90023 A35 1.89425 0.00049 0.00000 0.00316 0.00316 1.89740 A36 1.87961 0.00060 0.00000 0.00453 0.00453 1.88414 A37 1.90037 -0.00205 0.00000 -0.01260 -0.01260 1.88777 A38 1.95124 -0.00364 0.00000 -0.01441 -0.01441 1.93683 D1 0.99965 0.00013 0.00000 0.00102 0.00103 1.00068 D2 -3.11217 -0.00038 0.00000 -0.00665 -0.00665 -3.11882 D3 -1.10501 0.00015 0.00000 0.00134 0.00134 -1.10367 D4 -1.09065 0.00017 0.00000 0.00166 0.00166 -1.08899 D5 1.08071 -0.00034 0.00000 -0.00602 -0.00602 1.07470 D6 3.08788 0.00018 0.00000 0.00197 0.00197 3.08984 D7 3.09234 0.00018 0.00000 0.00188 0.00188 3.09422 D8 -1.01948 -0.00033 0.00000 -0.00580 -0.00580 -1.02528 D9 0.98768 0.00020 0.00000 0.00219 0.00219 0.98987 D10 1.02373 0.00015 0.00000 -0.01255 -0.01254 1.01119 D11 -0.97848 -0.00024 0.00000 -0.01956 -0.01955 -0.99803 D12 -3.10685 -0.00015 0.00000 -0.01752 -0.01752 -3.12436 D13 -1.12743 0.00022 0.00000 -0.00852 -0.00853 -1.13596 D14 -3.12964 -0.00017 0.00000 -0.01553 -0.01553 3.13801 D15 1.02517 -0.00008 0.00000 -0.01349 -0.01350 1.01167 D16 3.12555 0.00010 0.00000 -0.01152 -0.01152 3.11403 D17 1.12334 -0.00029 0.00000 -0.01854 -0.01853 1.10481 D18 -1.00503 -0.00021 0.00000 -0.01649 -0.01650 -1.02153 D19 -1.14122 0.00011 0.00000 0.00045 0.00045 -1.14077 D20 3.03066 0.00026 0.00000 0.00299 0.00299 3.03366 D21 0.95227 0.00013 0.00000 0.00087 0.00087 0.95314 D22 1.00263 -0.00016 0.00000 -0.00602 -0.00602 0.99661 D23 -1.10867 -0.00001 0.00000 -0.00348 -0.00348 -1.11215 D24 3.09612 -0.00013 0.00000 -0.00560 -0.00560 3.09052 D25 3.08400 -0.00018 0.00000 -0.00566 -0.00566 3.07834 D26 0.97269 -0.00003 0.00000 -0.00311 -0.00312 0.96958 D27 -1.10570 -0.00015 0.00000 -0.00523 -0.00524 -1.11094 D28 0.96423 -0.00010 0.00000 0.00422 0.00422 0.96844 D29 -1.13904 0.00000 0.00000 0.00635 0.00635 -1.13269 D30 3.03266 0.00038 0.00000 0.00958 0.00958 3.04224 D31 0.88054 0.00007 0.00000 -0.00541 -0.00542 0.87512 D32 -1.16775 -0.00019 0.00000 -0.01038 -0.01039 -1.17814 D33 3.02445 -0.00014 0.00000 -0.00940 -0.00940 3.01505 D34 3.02477 -0.00018 0.00000 -0.01038 -0.01039 3.01438 D35 0.97648 -0.00044 0.00000 -0.01536 -0.01535 0.96113 D36 -1.11450 -0.00039 0.00000 -0.01437 -0.01437 -1.12888 D37 -1.23740 0.00043 0.00000 -0.00079 -0.00078 -1.23818 D38 2.99749 0.00017 0.00000 -0.00576 -0.00574 2.99175 D39 0.90651 0.00022 0.00000 -0.00477 -0.00476 0.90175 D40 0.89339 -0.00007 0.00000 -0.00234 -0.00234 0.89105 D41 3.06704 -0.00003 0.00000 -0.00155 -0.00156 3.06548 D42 -1.16653 0.00004 0.00000 -0.00021 -0.00022 -1.16675 D43 3.04264 -0.00032 0.00000 -0.00689 -0.00689 3.03575 D44 -1.06690 -0.00028 0.00000 -0.00611 -0.00611 -1.07301 D45 0.98271 -0.00021 0.00000 -0.00477 -0.00477 0.97794 D46 -1.23527 0.00020 0.00000 0.00086 0.00087 -1.23440 D47 0.93838 0.00025 0.00000 0.00164 0.00164 0.94003 D48 2.98799 0.00031 0.00000 0.00298 0.00299 2.99098 D49 3.06290 -0.00014 0.00000 -0.00604 -0.00604 3.05687 D50 0.93418 0.00045 0.00000 -0.00030 -0.00029 0.93389 D51 -1.10801 -0.00046 0.00000 -0.00795 -0.00796 -1.11598 Item Value Threshold Converged? Maximum Force 0.020951 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.116141 0.001800 NO RMS Displacement 0.027976 0.001200 NO Predicted change in Energy=-1.354428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.025778 -2.211953 -0.521691 2 6 0 -2.504234 -1.244655 -0.690786 3 1 0 -2.550598 -1.078402 -1.767725 4 1 0 -3.520350 -1.287880 -0.300271 5 6 0 -1.726897 -0.130871 0.000633 6 6 0 -0.280805 -0.123886 -0.507870 7 1 0 -0.289662 0.008382 -1.593604 8 1 0 0.146444 -1.112803 -0.319595 9 6 0 0.606317 0.936365 0.130726 10 1 0 0.517586 0.891145 1.216855 11 1 0 0.285625 1.935346 -0.170558 12 6 0 2.057486 0.803581 -0.261321 13 1 0 2.200864 0.735869 -1.339685 14 1 0 2.669291 1.610407 0.139411 15 6 0 -2.414047 1.208278 -0.210696 16 1 0 -2.394174 1.486669 -1.264734 17 1 0 -1.925892 1.989852 0.369323 18 1 0 -3.451590 1.146870 0.115014 19 8 0 -1.742301 -0.339625 1.415668 20 1 0 -1.397947 -1.216981 1.592114 21 8 0 2.558374 -0.433659 0.312605 22 8 0 3.783268 -0.664541 -0.072131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092326 0.000000 3 H 1.764362 1.090682 0.000000 4 H 1.771068 1.089432 1.771361 0.000000 5 C 2.166346 1.524083 2.168729 2.155386 0.000000 6 C 2.721240 2.496641 2.765917 3.448570 1.532908 7 H 3.015457 2.699909 2.514607 3.713536 2.150960 8 H 2.442851 2.679787 3.061421 3.671022 2.139193 9 C 4.155175 3.886806 4.198751 4.707697 2.569009 10 H 4.372695 4.163187 4.711749 4.832675 2.749803 11 H 4.760879 4.262201 4.435964 4.989134 2.889430 12 C 5.082743 5.018864 5.200533 5.957179 3.906837 13 H 5.217592 5.146017 5.104036 6.156966 4.239693 14 H 6.090252 5.967074 6.173662 6.848726 4.730516 15 C 3.456218 2.501100 2.769817 2.731800 1.519919 16 H 3.790466 2.793146 2.618598 3.145883 2.159362 17 H 4.296400 3.452586 3.790965 3.705965 2.161711 18 H 3.704054 2.695587 3.050954 2.470869 2.149481 19 O 2.709119 2.415940 3.366470 2.646713 1.430433 20 H 2.419156 2.536980 3.554761 2.844423 1.954650 21 O 4.987266 5.224414 5.553833 6.168970 4.307267 22 O 6.028400 6.344442 6.569945 7.333719 5.536427 6 7 8 9 10 6 C 0.000000 7 H 1.093796 0.000000 8 H 1.093594 1.752239 0.000000 9 C 1.522800 2.153426 2.147874 0.000000 10 H 2.154621 3.054438 2.552300 1.090685 0.000000 11 H 2.162188 2.463576 3.054963 1.091595 1.751877 12 C 2.527565 2.813613 2.707029 1.509047 2.136344 13 H 2.754954 2.606996 2.945982 2.178276 3.064870 14 H 3.482788 3.784868 3.740497 2.170316 2.511585 15 C 2.532527 2.804495 3.457657 3.051738 3.276117 16 H 2.762799 2.592770 3.755700 3.354562 3.871856 17 H 2.818451 3.233660 3.794161 2.752971 2.809991 18 H 3.472273 3.770055 4.270931 4.063394 4.127203 19 O 2.425389 3.359611 2.678862 2.965676 2.580971 20 H 2.617785 3.588678 2.459803 3.284757 2.873027 21 O 2.971544 3.455480 2.584244 2.391771 2.595686 22 O 4.122968 4.399598 3.672692 3.563294 3.840095 11 12 13 14 15 11 H 0.000000 12 C 2.104429 0.000000 13 H 2.544355 1.089959 0.000000 14 H 2.425599 1.088973 1.781002 0.000000 15 C 2.796152 4.490094 4.774430 5.111224 0.000000 16 H 2.929139 4.614187 4.656575 5.256007 1.090363 17 H 2.277115 4.203838 4.639321 4.616552 1.088842 18 H 3.830146 5.532575 5.851094 6.138456 1.089198 19 O 3.435708 4.307853 4.929220 4.989350 2.343566 20 H 3.984795 4.411112 5.035922 5.162064 3.188175 21 O 3.318285 1.452943 2.055644 2.054387 5.262582 22 O 4.359198 2.273653 2.464111 2.541867 6.475597 16 17 18 19 20 16 H 0.000000 17 H 1.772744 0.000000 18 H 1.771241 1.761546 0.000000 19 O 3.308299 2.560275 2.612094 0.000000 20 H 4.057557 3.472423 3.462233 0.958888 0.000000 21 O 5.541064 5.097575 6.217457 4.440878 4.231219 22 O 6.649120 6.311513 7.460523 5.731582 5.469908 21 22 21 O 0.000000 22 O 1.304490 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.025049 -2.203046 -0.541848 2 6 0 -2.501632 -1.232981 -0.700020 3 1 0 -2.550036 -1.055686 -1.775106 4 1 0 -3.516964 -1.277831 -0.307652 5 6 0 -1.720151 -0.128074 0.000904 6 6 0 -0.275196 -0.119253 -0.510792 7 1 0 -0.286191 0.024061 -1.595103 8 1 0 0.150175 -1.111014 -0.333544 9 6 0 0.615828 0.932407 0.136518 10 1 0 0.529438 0.876357 1.222331 11 1 0 0.296782 1.935135 -0.153873 12 6 0 2.065796 0.800272 -0.260160 13 1 0 2.206586 0.743191 -1.339480 14 1 0 2.680378 1.601573 0.147352 15 6 0 -2.404657 1.214732 -0.195248 16 1 0 -2.386512 1.503774 -1.246446 17 1 0 -1.913380 1.989246 0.391567 18 1 0 -3.441604 1.152408 0.132183 19 8 0 -1.732852 -0.351161 1.413777 20 1 0 -1.390144 -1.231055 1.580519 21 8 0 2.565096 -0.443887 0.300029 22 8 0 3.788580 -0.673669 -0.089821 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3666375 0.6871224 0.6562067 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 484.1591706703 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.1448202326 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r018-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005012 -0.000439 0.000710 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045966829 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000085948 -0.000111058 -0.000080566 2 6 -0.000678152 -0.000235741 -0.000337393 3 1 -0.000098580 -0.000145802 0.000048892 4 1 -0.000107085 -0.000251907 -0.000134328 5 6 -0.000468781 0.000008532 0.002079552 6 6 0.000235416 0.000468652 -0.000332664 7 1 0.000179649 -0.000151870 0.000023980 8 1 0.000095604 -0.000070894 -0.000183240 9 6 0.000241114 0.001120603 -0.000725753 10 1 -0.000051721 0.000095736 0.000052845 11 1 -0.000159275 -0.000179448 0.000095486 12 6 -0.000468462 -0.002353255 0.002248783 13 1 -0.000047339 0.000232469 -0.000124678 14 1 0.000230638 0.000164297 -0.000200631 15 6 -0.000374304 0.000482127 -0.000402262 16 1 -0.000091127 0.000213883 0.000033627 17 1 -0.000339772 0.000045571 -0.000059273 18 1 -0.000064153 0.000226111 -0.000094736 19 8 0.000217119 -0.001024746 -0.001312579 20 1 -0.000046800 0.000233423 0.000808448 21 8 0.004936554 0.002223904 -0.003349441 22 8 -0.003054594 -0.000990588 0.001945931 ------------------------------------------------------------------- Cartesian Forces: Max 0.004936554 RMS 0.001084895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004567441 RMS 0.000714982 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.35D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1351D-01 Trust test= 9.43D-01 RLast= 1.05D-01 DXMaxT set to 3.14D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00289 0.00301 0.00350 0.00498 Eigenvalues --- 0.00809 0.01121 0.03292 0.03535 0.04325 Eigenvalues --- 0.04749 0.04853 0.05340 0.05440 0.05517 Eigenvalues --- 0.05559 0.05585 0.05682 0.05917 0.06463 Eigenvalues --- 0.08400 0.08584 0.11345 0.12235 0.12389 Eigenvalues --- 0.13535 0.15908 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16227 0.16615 Eigenvalues --- 0.21881 0.21951 0.22186 0.24712 0.28170 Eigenvalues --- 0.28908 0.29161 0.29986 0.32114 0.33832 Eigenvalues --- 0.33907 0.34016 0.34080 0.34179 0.34211 Eigenvalues --- 0.34261 0.34313 0.34345 0.34361 0.34428 Eigenvalues --- 0.35380 0.36370 0.39176 0.53400 0.57040 RFO step: Lambda=-2.09293498D-04 EMin= 2.30615945D-03 Quartic linear search produced a step of -0.05537. Iteration 1 RMS(Cart)= 0.01859949 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00022207 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 0.00005 0.00050 -0.00107 -0.00057 2.06363 R2 2.06109 -0.00007 0.00051 -0.00139 -0.00089 2.06020 R3 2.05873 0.00006 0.00050 -0.00102 -0.00052 2.05821 R4 2.88010 0.00127 0.00126 0.00114 0.00239 2.88249 R5 2.89678 0.00220 0.00151 0.00384 0.00535 2.90213 R6 2.87223 0.00132 0.00121 0.00137 0.00258 2.87481 R7 2.70313 -0.00038 0.00133 -0.00408 -0.00276 2.70037 R8 2.06698 -0.00004 0.00052 -0.00137 -0.00085 2.06613 R9 2.06659 0.00007 0.00049 -0.00097 -0.00048 2.06611 R10 2.87768 0.00114 0.00129 0.00063 0.00192 2.87960 R11 2.06110 0.00005 0.00051 -0.00106 -0.00056 2.06054 R12 2.06282 -0.00014 0.00053 -0.00167 -0.00114 2.06168 R13 2.85169 0.00146 0.00117 0.00176 0.00293 2.85462 R14 2.05972 0.00010 0.00047 -0.00085 -0.00037 2.05935 R15 2.05786 0.00018 0.00052 -0.00075 -0.00023 2.05763 R16 2.74566 -0.00095 0.00144 -0.00593 -0.00449 2.74118 R17 2.06049 0.00002 0.00049 -0.00111 -0.00062 2.05987 R18 2.05761 -0.00015 0.00045 -0.00149 -0.00104 2.05657 R19 2.05829 0.00002 0.00049 -0.00112 -0.00063 2.05766 R20 1.81204 -0.00008 0.00089 -0.00225 -0.00136 1.81067 R21 2.46513 -0.00327 0.00188 -0.00949 -0.00761 2.45752 A1 1.88226 -0.00016 -0.00022 -0.00066 -0.00088 1.88138 A2 1.89432 -0.00024 -0.00023 -0.00084 -0.00107 1.89325 A3 1.93212 0.00011 0.00024 -0.00005 0.00019 1.93230 A4 1.89688 -0.00024 -0.00019 -0.00070 -0.00089 1.89599 A5 1.93717 0.00014 0.00024 0.00025 0.00049 1.93766 A6 1.91993 0.00036 0.00014 0.00191 0.00205 1.92198 A7 1.91133 0.00011 0.00016 -0.00087 -0.00071 1.91062 A8 1.92859 -0.00037 -0.00007 -0.00311 -0.00318 1.92541 A9 1.91414 -0.00007 -0.00013 -0.00108 -0.00120 1.91294 A10 1.95665 0.00017 0.00029 0.00089 0.00117 1.95782 A11 1.91663 -0.00007 0.00000 0.00100 0.00099 1.91762 A12 1.83512 0.00023 -0.00027 0.00329 0.00301 1.83813 A13 1.89884 -0.00031 -0.00010 0.00101 0.00090 1.89974 A14 1.88318 -0.00052 0.00000 -0.00245 -0.00244 1.88073 A15 1.99723 0.00159 0.00065 0.00638 0.00703 2.00426 A16 1.85814 0.00013 -0.00029 -0.00268 -0.00297 1.85517 A17 1.91430 -0.00053 -0.00008 -0.00115 -0.00124 1.91306 A18 1.90690 -0.00044 -0.00025 -0.00176 -0.00201 1.90489 A19 1.91914 -0.00010 -0.00001 -0.00064 -0.00065 1.91849 A20 1.92868 -0.00033 0.00003 -0.00179 -0.00176 1.92691 A21 1.97143 0.00058 0.00047 0.00185 0.00232 1.97375 A22 1.86387 0.00004 -0.00023 -0.00079 -0.00103 1.86284 A23 1.91060 -0.00027 -0.00008 -0.00122 -0.00129 1.90930 A24 1.86642 0.00006 -0.00022 0.00251 0.00229 1.86871 A25 1.97034 -0.00051 0.00021 -0.00360 -0.00339 1.96695 A26 1.96002 -0.00011 0.00008 -0.00031 -0.00024 1.95979 A27 1.87950 0.00160 0.00026 0.00741 0.00767 1.88717 A28 1.91368 0.00001 -0.00021 -0.00290 -0.00311 1.91056 A29 1.86770 -0.00038 -0.00014 0.00042 0.00028 1.86798 A30 1.86698 -0.00059 -0.00023 -0.00058 -0.00082 1.86616 A31 1.92956 0.00023 0.00022 0.00095 0.00116 1.93073 A32 1.93444 0.00029 0.00022 0.00126 0.00148 1.93591 A33 1.91708 0.00023 0.00009 0.00097 0.00106 1.91814 A34 1.90023 -0.00023 -0.00012 -0.00071 -0.00083 1.89940 A35 1.89740 -0.00025 -0.00017 -0.00117 -0.00135 1.89606 A36 1.88414 -0.00030 -0.00025 -0.00141 -0.00166 1.88248 A37 1.88777 0.00151 0.00070 0.00722 0.00792 1.89569 A38 1.93683 0.00457 0.00080 0.01533 0.01612 1.95296 D1 1.00068 -0.00006 -0.00006 -0.00350 -0.00356 0.99712 D2 -3.11882 -0.00002 0.00037 -0.00509 -0.00472 -3.12354 D3 -1.10367 0.00001 -0.00007 -0.00352 -0.00359 -1.10726 D4 -1.08899 -0.00002 -0.00009 -0.00280 -0.00290 -1.09189 D5 1.07470 0.00002 0.00033 -0.00439 -0.00406 1.07064 D6 3.08984 0.00004 -0.00011 -0.00282 -0.00293 3.08691 D7 3.09422 -0.00006 -0.00010 -0.00334 -0.00345 3.09077 D8 -1.02528 -0.00002 0.00032 -0.00493 -0.00461 -1.02989 D9 0.98987 0.00001 -0.00012 -0.00336 -0.00348 0.98639 D10 1.01119 -0.00024 0.00069 -0.01267 -0.01198 0.99922 D11 -0.99803 0.00005 0.00108 -0.00875 -0.00766 -1.00569 D12 -3.12436 -0.00005 0.00097 -0.00891 -0.00794 -3.13230 D13 -1.13596 0.00005 0.00047 -0.00868 -0.00821 -1.14417 D14 3.13801 0.00033 0.00086 -0.00476 -0.00390 3.13411 D15 1.01167 0.00023 0.00075 -0.00492 -0.00417 1.00750 D16 3.11403 -0.00030 0.00064 -0.01392 -0.01328 3.10075 D17 1.10481 -0.00002 0.00103 -0.00999 -0.00897 1.09584 D18 -1.02153 -0.00012 0.00091 -0.01016 -0.00924 -1.03077 D19 -1.14077 -0.00007 -0.00002 -0.01188 -0.01191 -1.15267 D20 3.03366 -0.00012 -0.00017 -0.01245 -0.01262 3.02104 D21 0.95314 -0.00008 -0.00005 -0.01212 -0.01217 0.94097 D22 0.99661 -0.00008 0.00033 -0.01461 -0.01428 0.98233 D23 -1.11215 -0.00013 0.00019 -0.01519 -0.01500 -1.12715 D24 3.09052 -0.00009 0.00031 -0.01485 -0.01454 3.07598 D25 3.07834 0.00008 0.00031 -0.01090 -0.01058 3.06775 D26 0.96958 0.00002 0.00017 -0.01147 -0.01130 0.95828 D27 -1.11094 0.00006 0.00029 -0.01113 -0.01084 -1.12178 D28 0.96844 0.00019 -0.00023 0.00631 0.00608 0.97452 D29 -1.13269 0.00014 -0.00035 0.00743 0.00708 -1.12561 D30 3.04224 -0.00016 -0.00053 0.00394 0.00341 3.04565 D31 0.87512 -0.00021 0.00030 -0.02529 -0.02499 0.85013 D32 -1.17814 0.00000 0.00058 -0.02284 -0.02227 -1.20040 D33 3.01505 -0.00023 0.00052 -0.02604 -0.02551 2.98953 D34 3.01438 0.00011 0.00058 -0.02028 -0.01971 2.99467 D35 0.96113 0.00032 0.00085 -0.01784 -0.01699 0.94414 D36 -1.12888 0.00009 0.00080 -0.02103 -0.02024 -1.14911 D37 -1.23818 -0.00030 0.00004 -0.02517 -0.02513 -1.26331 D38 2.99175 -0.00008 0.00032 -0.02272 -0.02241 2.96934 D39 0.90175 -0.00031 0.00026 -0.02592 -0.02565 0.87609 D40 0.89105 0.00020 0.00013 -0.00097 -0.00085 0.89021 D41 3.06548 -0.00029 0.00009 -0.00795 -0.00786 3.05762 D42 -1.16675 -0.00007 0.00001 -0.00418 -0.00416 -1.17091 D43 3.03575 0.00027 0.00038 -0.00140 -0.00102 3.03472 D44 -1.07301 -0.00021 0.00034 -0.00838 -0.00804 -1.08105 D45 0.97794 0.00001 0.00026 -0.00460 -0.00434 0.97360 D46 -1.23440 0.00021 -0.00005 -0.00160 -0.00166 -1.23606 D47 0.94003 -0.00027 -0.00009 -0.00858 -0.00868 0.93135 D48 2.99098 -0.00005 -0.00017 -0.00481 -0.00497 2.98601 D49 3.05687 -0.00013 0.00033 -0.00314 -0.00280 3.05406 D50 0.93389 -0.00019 0.00002 -0.00322 -0.00321 0.93068 D51 -1.11598 0.00029 0.00044 0.00023 0.00068 -1.11530 Item Value Threshold Converged? Maximum Force 0.004567 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.078666 0.001800 NO RMS Displacement 0.018589 0.001200 NO Predicted change in Energy=-1.082676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.021033 -2.209256 -0.538268 2 6 0 -2.505791 -1.243147 -0.693724 3 1 0 -2.561277 -1.067274 -1.768225 4 1 0 -3.518765 -1.297484 -0.297243 5 6 0 -1.728428 -0.131131 0.003281 6 6 0 -0.282654 -0.115170 -0.514386 7 1 0 -0.297618 0.013374 -1.600048 8 1 0 0.149092 -1.102265 -0.328295 9 6 0 0.610528 0.947458 0.114158 10 1 0 0.513217 0.919850 1.199846 11 1 0 0.298522 1.943313 -0.203952 12 6 0 2.065516 0.797056 -0.263063 13 1 0 2.214162 0.710560 -1.339168 14 1 0 2.678533 1.609552 0.123790 15 6 0 -2.425024 1.206297 -0.197563 16 1 0 -2.401110 1.497760 -1.247638 17 1 0 -1.948345 1.985433 0.394132 18 1 0 -3.464064 1.134405 0.120013 19 8 0 -1.736476 -0.352702 1.414950 20 1 0 -1.384166 -1.226499 1.589412 21 8 0 2.562276 -0.427968 0.334175 22 8 0 3.783885 -0.684654 -0.030503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092027 0.000000 3 H 1.763174 1.090213 0.000000 4 H 1.769921 1.089158 1.770189 0.000000 5 C 2.167371 1.525349 2.169847 2.157776 0.000000 6 C 2.721714 2.499367 2.769610 3.452163 1.535740 7 H 3.006263 2.697461 2.514007 3.713682 2.153778 8 H 2.445191 2.683615 3.069320 3.673180 2.139656 9 C 4.161204 3.893953 4.202721 4.718059 2.578055 10 H 4.385746 4.168762 4.712815 4.838876 2.749782 11 H 4.768221 4.272888 4.437233 5.008308 2.907712 12 C 5.080701 5.024414 5.210417 5.964265 3.914905 13 H 5.206116 5.148935 5.113668 6.163140 4.249074 14 H 6.091595 5.973562 6.180674 6.858179 4.739811 15 C 3.456196 2.500495 2.766707 2.734068 1.521281 16 H 3.793367 2.798277 2.622225 3.156864 2.161153 17 H 4.297682 3.452232 3.790843 3.704289 2.163555 18 H 3.700776 2.689463 3.037739 2.468031 2.151195 19 O 2.709765 2.414797 3.365043 2.645897 1.428975 20 H 2.428668 2.543822 3.561555 2.849740 1.958101 21 O 4.994083 5.235112 5.574907 6.175257 4.313670 22 O 6.023231 6.349158 6.589929 7.333172 5.540138 6 7 8 9 10 6 C 0.000000 7 H 1.093348 0.000000 8 H 1.093339 1.749730 0.000000 9 C 1.523818 2.153078 2.147103 0.000000 10 H 2.154824 3.052631 2.560616 1.090390 0.000000 11 H 2.161362 2.455429 3.051775 1.090994 1.750490 12 C 2.531643 2.825966 2.698954 1.510597 2.136543 13 H 2.756118 2.619765 2.927919 2.177135 3.063268 14 H 3.485766 3.791685 3.735827 2.171429 2.514394 15 C 2.537007 2.813518 3.460148 3.062473 3.266200 16 H 2.761713 2.598513 3.756175 3.350714 3.849345 17 H 2.830630 3.254331 3.801976 2.775538 2.800701 18 H 3.476388 3.773817 4.273005 4.078883 4.126843 19 O 2.427418 3.360734 2.675092 2.981762 2.593603 20 H 2.621897 3.590337 2.458437 3.298677 2.891131 21 O 2.985217 3.480660 2.591717 2.397817 2.600893 22 O 4.134634 4.428249 3.670804 3.571402 3.845187 11 12 13 14 15 11 H 0.000000 12 C 2.107051 0.000000 13 H 2.545205 1.089761 0.000000 14 H 2.425544 1.088851 1.778785 0.000000 15 C 2.821513 4.509624 4.803234 5.129539 0.000000 16 H 2.928448 4.627214 4.682819 5.262707 1.090037 17 H 2.325487 4.237361 4.685733 4.649986 1.088291 18 H 3.862168 5.553090 5.878019 6.160948 1.088865 19 O 3.468969 4.311938 4.931859 5.000984 2.346226 20 H 4.011894 4.407577 5.027598 5.166890 3.192986 21 O 3.322218 1.450568 2.053657 2.051650 5.275105 22 O 4.368529 2.280864 2.474522 2.551272 6.492623 16 17 18 19 20 16 H 0.000000 17 H 1.771505 0.000000 18 H 1.769850 1.759771 0.000000 19 O 3.309883 2.560045 2.621624 0.000000 20 H 4.062587 3.473255 3.472604 0.958165 0.000000 21 O 5.553896 5.116034 6.229258 4.433172 4.217544 22 O 6.670720 6.337835 7.474249 5.716110 5.443020 21 22 21 O 0.000000 22 O 1.300464 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.020240 -2.191882 -0.591141 2 6 0 -2.505152 -1.221623 -0.717562 3 1 0 -2.567558 -1.017103 -1.786600 4 1 0 -3.515540 -1.285797 -0.315986 5 6 0 -1.722226 -0.129155 0.003707 6 6 0 -0.279879 -0.100420 -0.522892 7 1 0 -0.301880 0.057057 -1.604616 8 1 0 0.152205 -1.092436 -0.366058 9 6 0 0.618369 0.944422 0.127859 10 1 0 0.528186 0.887925 1.213044 11 1 0 0.305160 1.948632 -0.161502 12 6 0 2.070705 0.803100 -0.262847 13 1 0 2.212183 0.745242 -1.341835 14 1 0 2.686980 1.604547 0.141484 15 6 0 -2.418939 1.213652 -0.156779 16 1 0 -2.401683 1.533012 -1.198840 17 1 0 -1.937681 1.976382 0.452328 18 1 0 -3.455929 1.134053 0.165625 19 8 0 -1.721172 -0.388308 1.408986 20 1 0 -1.368497 -1.266701 1.557743 21 8 0 2.570299 -0.437778 0.298203 22 8 0 3.789251 -0.685513 -0.081258 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3537167 0.6855809 0.6543499 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.7165965521 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.7022570492 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r018-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007583 -0.000657 -0.000406 Ang= -0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046070455 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067522 -0.000267352 0.000008289 2 6 0.000001469 -0.000161809 -0.000350838 3 1 -0.000078803 -0.000018737 -0.000273505 4 1 -0.000176084 -0.000006482 0.000111629 5 6 0.000003833 -0.000217146 0.000925526 6 6 0.000036734 -0.000017749 -0.000174020 7 1 -0.000050011 0.000012868 -0.000239312 8 1 0.000071275 -0.000348220 0.000011490 9 6 -0.000076804 -0.000054562 0.000095837 10 1 -0.000090290 -0.000024152 0.000405988 11 1 0.000048872 0.000274456 -0.000065969 12 6 0.000442739 -0.000783565 0.000331107 13 1 0.000085053 0.000169901 -0.000480729 14 1 0.000137599 0.000453824 -0.000038112 15 6 0.000112492 0.000035955 -0.000009556 16 1 0.000010021 0.000050339 -0.000206398 17 1 0.000217121 0.000258869 0.000176958 18 1 -0.000271003 0.000058485 0.000056489 19 8 -0.000134433 0.000660016 -0.000483243 20 1 0.000259320 -0.000415610 0.000179003 21 8 -0.000058150 0.000056686 0.000014178 22 8 -0.000558471 0.000283986 0.000005187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925526 RMS 0.000269754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655721 RMS 0.000201307 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-04 DEPred=-1.08D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 5.2725D-01 2.6820D-01 Trust test= 9.57D-01 RLast= 8.94D-02 DXMaxT set to 3.14D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00287 0.00298 0.00353 0.00496 Eigenvalues --- 0.00808 0.01111 0.03256 0.03525 0.04313 Eigenvalues --- 0.04755 0.04852 0.05293 0.05348 0.05514 Eigenvalues --- 0.05548 0.05572 0.05671 0.05985 0.06551 Eigenvalues --- 0.08433 0.08663 0.11373 0.12296 0.12431 Eigenvalues --- 0.13578 0.15782 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16135 0.16619 Eigenvalues --- 0.21924 0.21966 0.22748 0.26744 0.28607 Eigenvalues --- 0.29120 0.29230 0.29637 0.31261 0.33832 Eigenvalues --- 0.33904 0.34012 0.34074 0.34184 0.34214 Eigenvalues --- 0.34262 0.34335 0.34350 0.34369 0.34423 Eigenvalues --- 0.35454 0.36916 0.39532 0.53673 0.54933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.33429839D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94764 0.05236 Iteration 1 RMS(Cart)= 0.00365785 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06363 0.00027 0.00003 0.00064 0.00067 2.06430 R2 2.06020 0.00027 0.00005 0.00060 0.00065 2.06085 R3 2.05821 0.00021 0.00003 0.00047 0.00050 2.05871 R4 2.88249 0.00066 -0.00013 0.00241 0.00229 2.88478 R5 2.90213 0.00004 -0.00028 0.00078 0.00050 2.90263 R6 2.87481 0.00032 -0.00013 0.00134 0.00120 2.87601 R7 2.70037 -0.00034 0.00014 -0.00125 -0.00110 2.69927 R8 2.06613 0.00024 0.00004 0.00053 0.00057 2.06670 R9 2.06611 0.00034 0.00003 0.00087 0.00090 2.06701 R10 2.87960 0.00033 -0.00010 0.00128 0.00118 2.88078 R11 2.06054 0.00041 0.00003 0.00104 0.00107 2.06161 R12 2.06168 0.00026 0.00006 0.00053 0.00059 2.06227 R13 2.85462 0.00007 -0.00015 0.00057 0.00042 2.85503 R14 2.05935 0.00047 0.00002 0.00123 0.00125 2.06060 R15 2.05763 0.00040 0.00001 0.00105 0.00106 2.05869 R16 2.74118 -0.00049 0.00023 -0.00195 -0.00171 2.73946 R17 2.05987 0.00021 0.00003 0.00048 0.00051 2.06038 R18 2.05657 0.00038 0.00005 0.00087 0.00092 2.05750 R19 2.05766 0.00027 0.00003 0.00064 0.00067 2.05833 R20 1.81067 0.00051 0.00007 0.00066 0.00073 1.81140 R21 2.45752 -0.00058 0.00040 -0.00201 -0.00161 2.45591 A1 1.88138 -0.00007 0.00005 -0.00024 -0.00019 1.88119 A2 1.89325 -0.00003 0.00006 -0.00054 -0.00049 1.89277 A3 1.93230 0.00008 -0.00001 0.00054 0.00053 1.93284 A4 1.89599 -0.00003 0.00005 -0.00034 -0.00029 1.89570 A5 1.93766 0.00013 -0.00003 0.00094 0.00092 1.93858 A6 1.92198 -0.00009 -0.00011 -0.00041 -0.00052 1.92146 A7 1.91062 0.00000 0.00004 0.00019 0.00022 1.91085 A8 1.92541 0.00016 0.00017 0.00081 0.00098 1.92639 A9 1.91294 0.00010 0.00006 0.00202 0.00208 1.91502 A10 1.95782 -0.00021 -0.00006 -0.00224 -0.00230 1.95553 A11 1.91762 0.00001 -0.00005 -0.00036 -0.00042 1.91720 A12 1.83813 -0.00006 -0.00016 -0.00034 -0.00050 1.83763 A13 1.89974 0.00013 -0.00005 0.00015 0.00010 1.89985 A14 1.88073 0.00012 0.00013 0.00000 0.00013 1.88087 A15 2.00426 -0.00054 -0.00037 -0.00156 -0.00193 2.00234 A16 1.85517 -0.00009 0.00016 -0.00013 0.00003 1.85520 A17 1.91306 0.00018 0.00007 0.00049 0.00056 1.91361 A18 1.90489 0.00022 0.00011 0.00113 0.00123 1.90613 A19 1.91849 -0.00004 0.00003 -0.00017 -0.00014 1.91836 A20 1.92691 0.00010 0.00009 0.00039 0.00049 1.92740 A21 1.97375 -0.00003 -0.00012 0.00017 0.00004 1.97379 A22 1.86284 0.00000 0.00005 -0.00011 -0.00006 1.86278 A23 1.90930 0.00007 0.00007 0.00038 0.00045 1.90975 A24 1.86871 -0.00010 -0.00012 -0.00068 -0.00080 1.86791 A25 1.96695 0.00008 0.00018 -0.00049 -0.00032 1.96663 A26 1.95979 0.00003 0.00001 -0.00037 -0.00035 1.95943 A27 1.88717 -0.00051 -0.00040 -0.00086 -0.00126 1.88591 A28 1.91056 -0.00013 0.00016 -0.00167 -0.00151 1.90905 A29 1.86798 0.00026 -0.00001 0.00176 0.00175 1.86972 A30 1.86616 0.00029 0.00004 0.00191 0.00195 1.86811 A31 1.93073 -0.00003 -0.00006 -0.00017 -0.00023 1.93049 A32 1.93591 -0.00007 -0.00008 -0.00026 -0.00034 1.93557 A33 1.91814 0.00014 -0.00006 0.00116 0.00111 1.91924 A34 1.89940 0.00001 0.00004 -0.00042 -0.00037 1.89903 A35 1.89606 -0.00004 0.00007 -0.00027 -0.00020 1.89585 A36 1.88248 -0.00001 0.00009 -0.00005 0.00004 1.88252 A37 1.89569 0.00015 -0.00041 0.00193 0.00152 1.89721 A38 1.95296 -0.00056 -0.00084 0.00006 -0.00079 1.95217 D1 0.99712 0.00009 0.00019 -0.00195 -0.00177 0.99535 D2 -3.12354 -0.00006 0.00025 -0.00410 -0.00386 -3.12739 D3 -1.10726 0.00002 0.00019 -0.00288 -0.00269 -1.10995 D4 -1.09189 0.00005 0.00015 -0.00263 -0.00248 -1.09437 D5 1.07064 -0.00010 0.00021 -0.00478 -0.00457 1.06607 D6 3.08691 -0.00003 0.00015 -0.00356 -0.00340 3.08351 D7 3.09077 0.00006 0.00018 -0.00255 -0.00237 3.08840 D8 -1.02989 -0.00009 0.00024 -0.00470 -0.00446 -1.03435 D9 0.98639 -0.00002 0.00018 -0.00348 -0.00329 0.98309 D10 0.99922 0.00000 0.00063 -0.00192 -0.00129 0.99793 D11 -1.00569 -0.00003 0.00040 -0.00184 -0.00144 -1.00713 D12 -3.13230 -0.00004 0.00042 -0.00226 -0.00185 -3.13415 D13 -1.14417 -0.00006 0.00043 -0.00156 -0.00113 -1.14529 D14 3.13411 -0.00009 0.00020 -0.00148 -0.00128 3.13283 D15 1.00750 -0.00011 0.00022 -0.00190 -0.00169 1.00582 D16 3.10075 0.00013 0.00070 0.00046 0.00116 3.10190 D17 1.09584 0.00011 0.00047 0.00054 0.00101 1.09685 D18 -1.03077 0.00009 0.00048 0.00012 0.00060 -1.03017 D19 -1.15267 0.00005 0.00062 0.00170 0.00233 -1.15035 D20 3.02104 0.00010 0.00066 0.00252 0.00318 3.02421 D21 0.94097 0.00007 0.00064 0.00200 0.00264 0.94361 D22 0.98233 0.00002 0.00075 0.00097 0.00171 0.98404 D23 -1.12715 0.00008 0.00079 0.00178 0.00257 -1.12458 D24 3.07598 0.00004 0.00076 0.00126 0.00202 3.07800 D25 3.06775 -0.00012 0.00055 -0.00090 -0.00035 3.06741 D26 0.95828 -0.00006 0.00059 -0.00009 0.00050 0.95878 D27 -1.12178 -0.00010 0.00057 -0.00061 -0.00004 -1.12182 D28 0.97452 0.00001 -0.00032 0.00495 0.00463 0.97915 D29 -1.12561 -0.00006 -0.00037 0.00368 0.00331 -1.12230 D30 3.04565 0.00021 -0.00018 0.00674 0.00656 3.05221 D31 0.85013 0.00000 0.00131 -0.00379 -0.00248 0.84765 D32 -1.20040 -0.00003 0.00117 -0.00379 -0.00262 -1.20303 D33 2.98953 0.00004 0.00134 -0.00330 -0.00197 2.98756 D34 2.99467 -0.00007 0.00103 -0.00434 -0.00331 2.99137 D35 0.94414 -0.00010 0.00089 -0.00434 -0.00345 0.94069 D36 -1.14911 -0.00003 0.00106 -0.00385 -0.00279 -1.15190 D37 -1.26331 0.00005 0.00132 -0.00358 -0.00226 -1.26557 D38 2.96934 0.00002 0.00117 -0.00357 -0.00240 2.96694 D39 0.87609 0.00009 0.00134 -0.00309 -0.00174 0.87435 D40 0.89021 0.00005 0.00004 -0.00110 -0.00106 0.88915 D41 3.05762 -0.00004 0.00041 -0.00401 -0.00360 3.05402 D42 -1.17091 0.00001 0.00022 -0.00243 -0.00221 -1.17312 D43 3.03472 0.00003 0.00005 -0.00093 -0.00087 3.03385 D44 -1.08105 -0.00006 0.00042 -0.00384 -0.00341 -1.08447 D45 0.97360 0.00000 0.00023 -0.00225 -0.00202 0.97158 D46 -1.23606 0.00001 0.00009 -0.00123 -0.00114 -1.23720 D47 0.93135 -0.00008 0.00045 -0.00414 -0.00368 0.92767 D48 2.98601 -0.00002 0.00026 -0.00255 -0.00229 2.98372 D49 3.05406 -0.00002 0.00015 -0.00381 -0.00366 3.05041 D50 0.93068 0.00003 0.00017 -0.00374 -0.00357 0.92711 D51 -1.11530 -0.00010 -0.00004 -0.00364 -0.00367 -1.11897 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.014137 0.001800 NO RMS Displacement 0.003659 0.001200 NO Predicted change in Energy=-9.173198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.022754 -2.211352 -0.543583 2 6 0 -2.507825 -1.244368 -0.695071 3 1 0 -2.567342 -1.066228 -1.769331 4 1 0 -3.519677 -1.299860 -0.295176 5 6 0 -1.728188 -0.133086 0.003212 6 6 0 -0.282785 -0.116953 -0.516275 7 1 0 -0.298941 0.012111 -1.602164 8 1 0 0.149502 -1.104487 -0.330982 9 6 0 0.609111 0.947200 0.113030 10 1 0 0.509730 0.920527 1.199122 11 1 0 0.297563 1.943064 -0.206564 12 6 0 2.064968 0.797596 -0.262031 13 1 0 2.214899 0.709357 -1.338484 14 1 0 2.676230 1.613291 0.122443 15 6 0 -2.421846 1.206787 -0.196312 16 1 0 -2.399142 1.498039 -1.246755 17 1 0 -1.940864 1.984903 0.394138 18 1 0 -3.460850 1.138937 0.123476 19 8 0 -1.733884 -0.353691 1.414454 20 1 0 -1.378217 -1.226216 1.590587 21 8 0 2.560620 -0.424627 0.339649 22 8 0 3.780671 -0.683438 -0.025702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092383 0.000000 3 H 1.763616 1.090556 0.000000 4 H 1.770113 1.089421 1.770498 0.000000 5 C 2.169088 1.526558 2.171829 2.158664 0.000000 6 C 2.723003 2.500767 2.773170 3.453350 1.536006 7 H 3.005980 2.698282 2.517221 3.715189 2.154311 8 H 2.447253 2.685799 3.074338 3.674551 2.140333 9 C 4.163449 3.895034 4.205595 4.718347 2.577216 10 H 4.388526 4.168978 4.714582 4.837268 2.747468 11 H 4.770391 4.274174 4.439117 5.009564 2.908277 12 C 5.083553 5.026687 5.215754 5.965625 3.914659 13 H 5.207697 5.151228 5.119390 6.165290 4.249446 14 H 6.095238 5.975698 6.184955 6.859308 4.739508 15 C 3.458835 2.502860 2.768060 2.738299 1.521917 16 H 3.794167 2.799458 2.622374 3.160592 2.161751 17 H 4.300533 3.454854 3.792424 3.709107 2.164240 18 H 3.706417 2.694145 3.040367 2.475169 2.152818 19 O 2.714453 2.417102 3.367321 2.647097 1.428392 20 H 2.437335 2.549623 3.567726 2.854360 1.958870 21 O 4.997980 5.237534 5.581706 6.175682 4.311851 22 O 6.023493 6.348849 6.594243 7.331280 5.536357 6 7 8 9 10 6 C 0.000000 7 H 1.093652 0.000000 8 H 1.093813 1.750370 0.000000 9 C 1.524443 2.154261 2.148908 0.000000 10 H 2.155697 3.053910 2.563526 1.090956 0.000000 11 H 2.162498 2.456032 3.053681 1.091306 1.751157 12 C 2.532387 2.828605 2.700312 1.510818 2.137486 13 H 2.756309 2.622035 2.927619 2.177617 3.064578 14 H 3.486757 3.793374 3.738484 2.171807 2.516521 15 C 2.535793 2.812542 3.460051 3.057741 3.259344 16 H 2.760575 2.597141 3.755978 3.346943 3.844135 17 H 2.827699 3.251621 3.799969 2.767350 2.790396 18 H 3.476585 3.774287 4.274825 4.074489 4.119494 19 O 2.426818 3.360484 2.675329 2.979202 2.589170 20 H 2.620935 3.590536 2.457880 3.294903 2.885498 21 O 2.985334 3.484030 2.593346 2.396175 2.598900 22 O 4.131977 4.428572 3.668224 3.568896 3.843429 11 12 13 14 15 11 H 0.000000 12 C 2.106868 0.000000 13 H 2.545477 1.090420 0.000000 14 H 2.423850 1.089412 1.778829 0.000000 15 C 2.817339 4.505914 4.801187 5.124181 0.000000 16 H 2.924425 4.624779 4.681860 5.258078 1.090309 17 H 2.318006 4.229297 4.679676 4.639986 1.088780 18 H 3.857619 5.549757 5.876734 6.155385 1.089219 19 O 3.468366 4.308984 4.929668 4.998741 2.345836 20 H 4.010278 4.402674 5.023583 5.163021 3.194006 21 O 3.320503 1.449662 2.054647 2.052719 5.270080 22 O 4.366150 2.278804 2.472835 2.552783 6.486392 16 17 18 19 20 16 H 0.000000 17 H 1.771887 0.000000 18 H 1.770229 1.760476 0.000000 19 O 3.309607 2.559865 2.622398 0.000000 20 H 4.063787 3.472657 3.476165 0.958552 0.000000 21 O 5.550907 5.106091 6.224916 4.427528 4.209731 22 O 6.666326 6.327106 7.468798 5.709036 5.433335 21 22 21 O 0.000000 22 O 1.299611 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.023828 -2.192365 -0.595724 2 6 0 -2.508477 -1.220981 -0.717498 3 1 0 -2.575812 -1.013953 -1.786103 4 1 0 -3.517370 -1.285783 -0.311573 5 6 0 -1.721812 -0.129959 0.004450 6 6 0 -0.280346 -0.101895 -0.525366 7 1 0 -0.304489 0.056327 -1.607242 8 1 0 0.151743 -1.094656 -0.369953 9 6 0 0.617978 0.943712 0.125513 10 1 0 0.526753 0.888001 1.211219 11 1 0 0.305625 1.948241 -0.164842 12 6 0 2.070722 0.802203 -0.264465 13 1 0 2.212384 0.742714 -1.344006 14 1 0 2.686174 1.606414 0.137134 15 6 0 -2.414807 1.215762 -0.153742 16 1 0 -2.399563 1.535107 -1.196124 17 1 0 -1.928136 1.977056 0.453731 18 1 0 -3.451476 1.140798 0.171981 19 8 0 -1.717213 -0.388401 1.409259 20 1 0 -1.361627 -1.265842 1.559188 21 8 0 2.568940 -0.436441 0.300389 22 8 0 3.785782 -0.687047 -0.081028 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3509514 0.6862966 0.6550140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.7665066047 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.7521625027 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r018-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000218 0.000233 Ang= 0.04 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) = -462.046079654 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026200 -0.000012374 0.000036316 2 6 0.000061044 0.000042435 0.000009283 3 1 0.000014294 0.000047013 -0.000011911 4 1 -0.000044424 0.000024033 0.000044679 5 6 0.000027993 -0.000028674 0.000299130 6 6 0.000066418 -0.000019050 -0.000125941 7 1 -0.000006913 0.000009531 -0.000021807 8 1 0.000036181 -0.000028654 0.000009930 9 6 -0.000054041 0.000014100 0.000032936 10 1 -0.000006461 -0.000027765 0.000021692 11 1 -0.000000296 0.000024625 -0.000018222 12 6 0.000038903 -0.000224724 0.000070136 13 1 0.000041517 0.000024831 -0.000049483 14 1 0.000020709 0.000078766 -0.000005966 15 6 -0.000027940 -0.000009774 -0.000015028 16 1 -0.000001807 -0.000005591 -0.000044280 17 1 0.000011456 -0.000015203 0.000030142 18 1 -0.000047222 -0.000004313 0.000006689 19 8 -0.000201465 0.000099015 -0.000214197 20 1 0.000104804 -0.000085890 -0.000017097 21 8 -0.000439823 0.000194714 0.000099270 22 8 0.000380872 -0.000097051 -0.000136269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439823 RMS 0.000105895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414975 RMS 0.000057228 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.20D-06 DEPred=-9.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.2725D-01 6.3141D-02 Trust test= 1.00D+00 RLast= 2.10D-02 DXMaxT set to 3.14D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00280 0.00294 0.00353 0.00491 Eigenvalues --- 0.00784 0.01052 0.03268 0.03527 0.04275 Eigenvalues --- 0.04756 0.04854 0.05283 0.05303 0.05505 Eigenvalues --- 0.05552 0.05572 0.05664 0.06006 0.07028 Eigenvalues --- 0.08437 0.08673 0.11377 0.12292 0.12434 Eigenvalues --- 0.13578 0.15829 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16085 0.16454 0.16635 Eigenvalues --- 0.21950 0.21969 0.22371 0.26604 0.28523 Eigenvalues --- 0.29128 0.29311 0.30373 0.30594 0.33816 Eigenvalues --- 0.33875 0.33987 0.34036 0.34142 0.34185 Eigenvalues --- 0.34244 0.34274 0.34340 0.34363 0.34376 Eigenvalues --- 0.34836 0.36796 0.39186 0.53571 0.60132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.42585851D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00719 -0.00348 -0.00371 Iteration 1 RMS(Cart)= 0.00220394 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06430 0.00003 0.00000 0.00014 0.00014 2.06445 R2 2.06085 0.00002 0.00000 0.00011 0.00011 2.06096 R3 2.05871 0.00006 0.00000 0.00021 0.00021 2.05892 R4 2.88478 -0.00014 0.00003 -0.00026 -0.00024 2.88454 R5 2.90263 0.00011 0.00002 0.00045 0.00048 2.90311 R6 2.87601 0.00000 0.00002 0.00012 0.00014 2.87615 R7 2.69927 -0.00023 -0.00002 -0.00073 -0.00075 2.69852 R8 2.06670 0.00002 0.00000 0.00012 0.00012 2.06682 R9 2.06701 0.00004 0.00000 0.00021 0.00021 2.06722 R10 2.88078 -0.00002 0.00002 0.00005 0.00007 2.88085 R11 2.06161 0.00002 0.00001 0.00017 0.00017 2.06178 R12 2.06227 0.00003 0.00000 0.00013 0.00013 2.06240 R13 2.85503 0.00005 0.00001 0.00019 0.00021 2.85524 R14 2.06060 0.00005 0.00001 0.00027 0.00028 2.06088 R15 2.05869 0.00007 0.00001 0.00030 0.00031 2.05900 R16 2.73946 -0.00012 -0.00003 -0.00053 -0.00056 2.73890 R17 2.06038 0.00004 0.00000 0.00017 0.00017 2.06055 R18 2.05750 0.00001 0.00000 0.00012 0.00012 2.05762 R19 2.05833 0.00005 0.00000 0.00020 0.00020 2.05852 R20 1.81140 0.00011 0.00000 0.00027 0.00027 1.81167 R21 2.45591 0.00041 -0.00004 0.00047 0.00043 2.45633 A1 1.88119 0.00005 0.00000 0.00037 0.00037 1.88156 A2 1.89277 0.00003 -0.00001 0.00010 0.00009 1.89286 A3 1.93284 -0.00003 0.00000 -0.00009 -0.00009 1.93275 A4 1.89570 0.00004 -0.00001 0.00018 0.00017 1.89587 A5 1.93858 -0.00005 0.00001 -0.00018 -0.00018 1.93840 A6 1.92146 -0.00004 0.00000 -0.00035 -0.00034 1.92112 A7 1.91085 -0.00003 0.00000 -0.00032 -0.00032 1.91052 A8 1.92639 -0.00002 0.00000 -0.00035 -0.00035 1.92604 A9 1.91502 -0.00002 0.00001 -0.00023 -0.00022 1.91480 A10 1.95553 0.00004 -0.00001 0.00020 0.00019 1.95572 A11 1.91720 0.00004 0.00000 0.00061 0.00061 1.91781 A12 1.83763 0.00000 0.00001 0.00011 0.00012 1.83775 A13 1.89985 0.00000 0.00000 0.00017 0.00017 1.90002 A14 1.88087 0.00001 -0.00001 -0.00003 -0.00004 1.88082 A15 2.00234 0.00000 0.00001 -0.00021 -0.00020 2.00214 A16 1.85520 0.00000 -0.00001 0.00006 0.00005 1.85524 A17 1.91361 0.00001 0.00000 0.00023 0.00023 1.91385 A18 1.90613 -0.00002 0.00000 -0.00020 -0.00020 1.90593 A19 1.91836 0.00000 0.00000 -0.00018 -0.00018 1.91818 A20 1.92740 0.00001 0.00000 0.00019 0.00018 1.92758 A21 1.97379 -0.00004 0.00001 -0.00024 -0.00023 1.97356 A22 1.86278 0.00000 0.00000 0.00022 0.00021 1.86300 A23 1.90975 0.00001 0.00000 -0.00004 -0.00004 1.90971 A24 1.86791 0.00001 0.00000 0.00008 0.00008 1.86799 A25 1.96663 0.00003 -0.00001 0.00013 0.00011 1.96675 A26 1.95943 -0.00001 0.00000 -0.00014 -0.00014 1.95929 A27 1.88591 -0.00005 0.00002 -0.00026 -0.00024 1.88567 A28 1.90905 -0.00003 -0.00002 -0.00048 -0.00051 1.90854 A29 1.86972 0.00001 0.00001 0.00031 0.00033 1.87005 A30 1.86811 0.00004 0.00001 0.00049 0.00051 1.86862 A31 1.93049 -0.00001 0.00000 -0.00009 -0.00009 1.93041 A32 1.93557 -0.00004 0.00000 -0.00025 -0.00025 1.93532 A33 1.91924 0.00001 0.00001 0.00015 0.00016 1.91940 A34 1.89903 0.00003 -0.00001 0.00019 0.00018 1.89921 A35 1.89585 0.00000 -0.00001 -0.00003 -0.00004 1.89582 A36 1.88252 0.00001 -0.00001 0.00004 0.00003 1.88255 A37 1.89721 -0.00008 0.00004 -0.00031 -0.00027 1.89694 A38 1.95217 0.00001 0.00005 -0.00003 0.00002 1.95219 D1 0.99535 0.00001 -0.00003 0.00053 0.00051 0.99586 D2 -3.12739 0.00002 -0.00005 0.00033 0.00029 -3.12711 D3 -1.10995 -0.00001 -0.00003 0.00013 0.00010 -1.10985 D4 -1.09437 0.00000 -0.00003 0.00025 0.00022 -1.09415 D5 1.06607 0.00001 -0.00005 0.00005 0.00000 1.06607 D6 3.08351 -0.00002 -0.00004 -0.00015 -0.00019 3.08332 D7 3.08840 0.00000 -0.00003 0.00037 0.00034 3.08874 D8 -1.03435 0.00002 -0.00005 0.00017 0.00012 -1.03422 D9 0.98309 -0.00001 -0.00004 -0.00003 -0.00006 0.98303 D10 0.99793 0.00000 -0.00005 0.00168 0.00163 0.99956 D11 -1.00713 -0.00001 -0.00004 0.00155 0.00151 -1.00562 D12 -3.13415 0.00002 -0.00004 0.00197 0.00192 -3.13222 D13 -1.14529 0.00003 -0.00004 0.00222 0.00218 -1.14311 D14 3.13283 0.00002 -0.00002 0.00208 0.00206 3.13489 D15 1.00582 0.00004 -0.00003 0.00250 0.00247 1.00829 D16 3.10190 -0.00002 -0.00004 0.00157 0.00153 3.10343 D17 1.09685 -0.00003 -0.00003 0.00144 0.00141 1.09825 D18 -1.03017 -0.00001 -0.00003 0.00185 0.00182 -1.02834 D19 -1.15035 0.00000 -0.00003 -0.00077 -0.00079 -1.15114 D20 3.02421 -0.00001 -0.00002 -0.00077 -0.00080 3.02342 D21 0.94361 -0.00001 -0.00003 -0.00076 -0.00079 0.94282 D22 0.98404 -0.00003 -0.00004 -0.00129 -0.00133 0.98271 D23 -1.12458 -0.00004 -0.00004 -0.00130 -0.00133 -1.12591 D24 3.07800 -0.00004 -0.00004 -0.00128 -0.00132 3.07668 D25 3.06741 0.00004 -0.00004 -0.00038 -0.00042 3.06699 D26 0.95878 0.00003 -0.00004 -0.00039 -0.00042 0.95836 D27 -1.12182 0.00003 -0.00004 -0.00037 -0.00041 -1.12223 D28 0.97915 0.00004 0.00006 0.00379 0.00384 0.98299 D29 -1.12230 0.00007 0.00005 0.00395 0.00400 -1.11830 D30 3.05221 0.00000 0.00006 0.00332 0.00338 3.05559 D31 0.84765 0.00000 -0.00011 -0.00269 -0.00280 0.84485 D32 -1.20303 -0.00002 -0.00010 -0.00296 -0.00306 -1.20609 D33 2.98756 -0.00002 -0.00011 -0.00304 -0.00315 2.98442 D34 2.99137 0.00001 -0.00010 -0.00244 -0.00254 2.98883 D35 0.94069 -0.00001 -0.00009 -0.00271 -0.00280 0.93789 D36 -1.15190 -0.00001 -0.00010 -0.00279 -0.00288 -1.15479 D37 -1.26557 0.00000 -0.00011 -0.00235 -0.00246 -1.26803 D38 2.96694 -0.00001 -0.00010 -0.00263 -0.00273 2.96421 D39 0.87435 -0.00001 -0.00011 -0.00270 -0.00281 0.87154 D40 0.88915 0.00001 -0.00001 -0.00042 -0.00043 0.88872 D41 3.05402 -0.00001 -0.00006 -0.00107 -0.00113 3.05289 D42 -1.17312 0.00001 -0.00003 -0.00071 -0.00074 -1.17386 D43 3.03385 -0.00001 -0.00001 -0.00084 -0.00085 3.03300 D44 -1.08447 -0.00003 -0.00005 -0.00149 -0.00155 -1.08601 D45 0.97158 -0.00001 -0.00003 -0.00113 -0.00116 0.97042 D46 -1.23720 0.00001 -0.00001 -0.00056 -0.00057 -1.23777 D47 0.92767 -0.00001 -0.00006 -0.00121 -0.00127 0.92640 D48 2.98372 0.00000 -0.00003 -0.00085 -0.00089 2.98283 D49 3.05041 -0.00001 -0.00004 -0.00274 -0.00278 3.04763 D50 0.92711 -0.00003 -0.00004 -0.00293 -0.00297 0.92414 D51 -1.11897 -0.00002 -0.00002 -0.00278 -0.00280 -1.12177 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.009761 0.001800 NO RMS Displacement 0.002205 0.001200 NO Predicted change in Energy=-9.819041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.020949 -2.211181 -0.543038 2 6 0 -2.507016 -1.244606 -0.694492 3 1 0 -2.567393 -1.066365 -1.768748 4 1 0 -3.518587 -1.300717 -0.293673 5 6 0 -1.728016 -0.132647 0.003152 6 6 0 -0.282959 -0.115290 -0.518002 7 1 0 -0.300176 0.015450 -1.603737 8 1 0 0.149865 -1.103060 -0.334567 9 6 0 0.609227 0.948003 0.112431 10 1 0 0.508640 0.921007 1.198496 11 1 0 0.299103 1.944329 -0.207350 12 6 0 2.065419 0.796713 -0.261099 13 1 0 2.216507 0.707853 -1.337490 14 1 0 2.676986 1.612478 0.123200 15 6 0 -2.423541 1.206372 -0.196180 16 1 0 -2.401164 1.497770 -1.246682 17 1 0 -1.943436 1.984914 0.394540 18 1 0 -3.462582 1.137211 0.123566 19 8 0 -1.732851 -0.353307 1.413990 20 1 0 -1.373052 -1.224342 1.589881 21 8 0 2.558872 -0.425368 0.341963 22 8 0 3.778082 -0.687708 -0.024479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092459 0.000000 3 H 1.763964 1.090615 0.000000 4 H 1.770324 1.089533 1.770745 0.000000 5 C 2.168972 1.526434 2.171638 2.158388 0.000000 6 C 2.722866 2.500586 2.772643 3.453238 1.536259 7 H 3.007329 2.699001 2.517503 3.715741 2.154704 8 H 2.446187 2.684883 3.072737 3.674001 2.140605 9 C 4.162682 3.894821 4.205643 4.718106 2.577296 10 H 4.386612 4.167428 4.713402 4.835409 2.746208 11 H 4.771121 4.275618 4.440613 5.011241 2.909871 12 C 5.081862 5.026128 5.216034 5.965014 3.914547 13 H 5.206530 5.151428 5.120501 6.165648 4.250061 14 H 6.093836 5.975401 6.185400 6.858981 4.739611 15 C 3.458621 2.502513 2.767489 2.737540 1.521992 16 H 3.794205 2.799418 2.622017 3.160442 2.161822 17 H 4.300264 3.454477 3.792023 3.708114 2.164175 18 H 3.705995 2.693581 3.039402 2.474009 2.153082 19 O 2.713790 2.416493 3.366709 2.646233 1.427997 20 H 2.437820 2.550420 3.568164 2.856034 1.958444 21 O 4.994710 5.235323 5.580732 6.172988 4.310207 22 O 6.018193 6.345196 6.591730 7.327321 5.534073 6 7 8 9 10 6 C 0.000000 7 H 1.093714 0.000000 8 H 1.093926 1.750541 0.000000 9 C 1.524478 2.154508 2.148879 0.000000 10 H 2.155667 3.053969 2.564341 1.091047 0.000000 11 H 2.162713 2.455526 3.053691 1.091375 1.751427 12 C 2.532316 2.830034 2.698866 1.510929 2.137621 13 H 2.756167 2.623739 2.925110 2.177910 3.064877 14 H 3.486774 3.794246 3.737651 2.171927 2.517165 15 C 2.536227 2.812150 3.460497 3.059359 3.259484 16 H 2.760385 2.595941 3.755531 3.348415 3.844282 17 H 2.828563 3.251492 3.801195 2.769632 2.791221 18 H 3.477121 3.773955 4.275333 4.076219 4.119809 19 O 2.427227 3.360835 2.676602 2.978724 2.587391 20 H 2.619441 3.589894 2.457129 3.291105 2.880358 21 O 2.985246 3.486292 2.592349 2.395819 2.598043 22 O 4.130773 4.429524 3.665055 3.568744 3.843551 11 12 13 14 15 11 H 0.000000 12 C 2.107079 0.000000 13 H 2.546081 1.090570 0.000000 14 H 2.423575 1.089574 1.778764 0.000000 15 C 2.820904 4.508081 4.804285 5.126627 0.000000 16 H 2.927639 4.627442 4.685627 5.260926 1.090398 17 H 2.322262 4.232328 4.683582 4.643343 1.088843 18 H 3.861505 5.551820 5.879719 6.157936 1.089324 19 O 3.469396 4.307588 4.928908 4.997711 2.345697 20 H 4.008318 4.397029 5.018746 5.157665 3.194043 21 O 3.320205 1.449366 2.054742 2.052955 5.270353 22 O 4.366275 2.278752 2.471863 2.554423 6.486690 16 17 18 19 20 16 H 0.000000 17 H 1.772127 0.000000 18 H 1.770364 1.760634 0.000000 19 O 3.309426 2.559472 2.622748 0.000000 20 H 4.063618 3.471815 3.477521 0.958695 0.000000 21 O 5.551956 5.107152 6.224731 4.424175 4.201867 22 O 6.667321 6.328843 7.468566 5.705384 5.424787 21 22 21 O 0.000000 22 O 1.299836 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.020633 -2.192762 -0.595647 2 6 0 -2.506856 -1.222012 -0.716884 3 1 0 -2.575482 -1.014522 -1.785379 4 1 0 -3.515306 -1.288173 -0.309782 5 6 0 -1.721228 -0.130125 0.004623 6 6 0 -0.280293 -0.099789 -0.527238 7 1 0 -0.305901 0.060494 -1.608840 8 1 0 0.152918 -1.092553 -0.374189 9 6 0 0.617938 0.945186 0.124868 10 1 0 0.525857 0.888697 1.210554 11 1 0 0.306361 1.950112 -0.165205 12 6 0 2.070990 0.802905 -0.264108 13 1 0 2.213524 0.743274 -1.343678 14 1 0 2.686417 1.607385 0.137432 15 6 0 -2.416887 1.214410 -0.152680 16 1 0 -2.402456 1.534299 -1.194999 17 1 0 -1.931337 1.976167 0.455223 18 1 0 -3.453457 1.137437 0.173243 19 8 0 -1.715213 -0.389133 1.408922 20 1 0 -1.354961 -1.264938 1.558185 21 8 0 2.567878 -0.435565 0.301539 22 8 0 3.783895 -0.688848 -0.081510 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3493674 0.6866821 0.6553049 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.7902852055 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.7759398312 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r018-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000058 -0.000116 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) = -462.046080849 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012478 0.000025662 0.000004812 2 6 -0.000016035 -0.000015801 -0.000020007 3 1 0.000005212 0.000001350 0.000019681 4 1 0.000016741 0.000000270 -0.000005206 5 6 0.000005200 0.000007848 0.000037135 6 6 0.000010575 -0.000013894 -0.000023674 7 1 -0.000016524 -0.000001974 0.000039740 8 1 -0.000002725 0.000022651 0.000000357 9 6 -0.000036644 0.000038813 0.000005413 10 1 0.000010853 -0.000004518 -0.000037591 11 1 -0.000012658 -0.000019210 0.000013825 12 6 0.000009850 -0.000025619 -0.000029368 13 1 0.000007597 -0.000000590 0.000045103 14 1 -0.000014938 -0.000017971 0.000002855 15 6 0.000025001 0.000029909 -0.000021876 16 1 -0.000006358 -0.000009113 0.000020608 17 1 0.000002946 -0.000016737 -0.000009307 18 1 0.000025530 -0.000009730 -0.000001581 19 8 -0.000046604 -0.000053395 -0.000027616 20 1 0.000031659 0.000030671 -0.000003573 21 8 -0.000197127 0.000096957 0.000064997 22 8 0.000210926 -0.000065575 -0.000074727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210926 RMS 0.000045203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231946 RMS 0.000026505 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-06 DEPred=-9.82D-07 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 5.2725D-01 4.1429D-02 Trust test= 1.22D+00 RLast= 1.38D-02 DXMaxT set to 3.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00285 0.00293 0.00374 0.00463 Eigenvalues --- 0.00633 0.00950 0.03328 0.03513 0.04239 Eigenvalues --- 0.04749 0.04864 0.05287 0.05380 0.05504 Eigenvalues --- 0.05554 0.05573 0.05664 0.06007 0.07226 Eigenvalues --- 0.08433 0.08689 0.11378 0.12347 0.12418 Eigenvalues --- 0.13563 0.15701 0.15988 0.15996 0.16000 Eigenvalues --- 0.16000 0.16056 0.16085 0.16424 0.16943 Eigenvalues --- 0.21944 0.22102 0.22390 0.26842 0.28644 Eigenvalues --- 0.29135 0.29855 0.30321 0.31394 0.33831 Eigenvalues --- 0.33908 0.34017 0.34075 0.34177 0.34230 Eigenvalues --- 0.34266 0.34293 0.34352 0.34370 0.34564 Eigenvalues --- 0.36655 0.37209 0.39197 0.52341 0.57624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.53896938D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20639 -0.17382 -0.03272 0.00015 Iteration 1 RMS(Cart)= 0.00203516 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06445 -0.00003 0.00005 -0.00005 0.00000 2.06445 R2 2.06096 -0.00002 0.00004 -0.00004 0.00001 2.06097 R3 2.05892 -0.00002 0.00006 -0.00001 0.00005 2.05897 R4 2.88454 -0.00001 0.00003 0.00001 0.00003 2.88457 R5 2.90311 -0.00003 0.00011 0.00002 0.00013 2.90324 R6 2.87615 -0.00002 0.00007 -0.00002 0.00005 2.87620 R7 2.69852 -0.00003 -0.00019 -0.00025 -0.00044 2.69809 R8 2.06682 -0.00004 0.00004 -0.00010 -0.00006 2.06676 R9 2.06722 -0.00002 0.00007 -0.00001 0.00006 2.06728 R10 2.88085 -0.00002 0.00005 -0.00001 0.00004 2.88089 R11 2.06178 -0.00004 0.00007 -0.00008 -0.00001 2.06177 R12 2.06240 -0.00002 0.00005 -0.00003 0.00002 2.06242 R13 2.85524 0.00002 0.00006 0.00014 0.00019 2.85543 R14 2.06088 -0.00004 0.00010 -0.00007 0.00003 2.06091 R15 2.05900 -0.00002 0.00010 0.00001 0.00011 2.05910 R16 2.73890 -0.00002 -0.00017 -0.00023 -0.00040 2.73850 R17 2.06055 -0.00002 0.00005 -0.00003 0.00002 2.06057 R18 2.05762 -0.00002 0.00005 -0.00001 0.00004 2.05766 R19 2.05852 -0.00002 0.00006 -0.00003 0.00003 2.05855 R20 1.81167 -0.00002 0.00008 0.00003 0.00011 1.81178 R21 2.45633 0.00023 0.00004 0.00046 0.00050 2.45683 A1 1.88156 0.00001 0.00007 0.00013 0.00020 1.88176 A2 1.89286 0.00000 0.00000 -0.00002 -0.00002 1.89284 A3 1.93275 -0.00001 0.00000 -0.00006 -0.00006 1.93269 A4 1.89587 0.00000 0.00003 0.00006 0.00009 1.89596 A5 1.93840 -0.00001 -0.00001 -0.00004 -0.00004 1.93836 A6 1.92112 0.00000 -0.00009 -0.00007 -0.00015 1.92097 A7 1.91052 0.00002 -0.00006 0.00001 -0.00005 1.91047 A8 1.92604 0.00001 -0.00004 -0.00001 -0.00005 1.92598 A9 1.91480 -0.00002 0.00002 -0.00005 -0.00003 1.91477 A10 1.95572 -0.00004 -0.00004 -0.00034 -0.00037 1.95534 A11 1.91781 0.00001 0.00011 0.00022 0.00033 1.91814 A12 1.83775 0.00002 0.00001 0.00019 0.00019 1.83794 A13 1.90002 -0.00001 0.00004 -0.00019 -0.00016 1.89986 A14 1.88082 0.00001 0.00000 0.00017 0.00016 1.88099 A15 2.00214 -0.00002 -0.00010 -0.00016 -0.00026 2.00188 A16 1.85524 0.00000 0.00001 0.00010 0.00011 1.85535 A17 1.91385 0.00001 0.00007 -0.00001 0.00005 1.91390 A18 1.90593 0.00001 0.00000 0.00012 0.00012 1.90605 A19 1.91818 0.00001 -0.00004 -0.00007 -0.00011 1.91807 A20 1.92758 -0.00001 0.00005 -0.00003 0.00003 1.92761 A21 1.97356 0.00000 -0.00005 -0.00002 -0.00007 1.97350 A22 1.86300 0.00000 0.00004 0.00001 0.00006 1.86305 A23 1.90971 -0.00001 0.00001 -0.00015 -0.00014 1.90957 A24 1.86799 0.00002 -0.00001 0.00026 0.00025 1.86824 A25 1.96675 0.00001 0.00001 0.00010 0.00011 1.96686 A26 1.95929 0.00000 -0.00004 -0.00006 -0.00010 1.95918 A27 1.88567 0.00001 -0.00009 0.00005 -0.00005 1.88562 A28 1.90854 0.00000 -0.00015 -0.00012 -0.00028 1.90827 A29 1.87005 -0.00001 0.00012 0.00005 0.00017 1.87022 A30 1.86862 -0.00001 0.00017 0.00000 0.00016 1.86878 A31 1.93041 0.00000 -0.00003 0.00003 0.00000 1.93041 A32 1.93532 -0.00001 -0.00006 -0.00012 -0.00018 1.93514 A33 1.91940 -0.00002 0.00007 -0.00006 0.00001 1.91941 A34 1.89921 0.00000 0.00003 0.00007 0.00010 1.89931 A35 1.89582 0.00000 -0.00001 0.00001 -0.00001 1.89581 A36 1.88255 0.00001 0.00001 0.00007 0.00008 1.88263 A37 1.89694 0.00000 -0.00001 0.00000 0.00000 1.89693 A38 1.95219 0.00003 -0.00002 0.00023 0.00020 1.95240 D1 0.99586 0.00002 0.00005 0.00093 0.00097 0.99683 D2 -3.12711 -0.00001 -0.00007 0.00049 0.00043 -3.12668 D3 -1.10985 0.00000 -0.00007 0.00068 0.00062 -1.10924 D4 -1.09415 0.00001 -0.00004 0.00083 0.00079 -1.09336 D5 1.06607 -0.00001 -0.00015 0.00040 0.00025 1.06631 D6 3.08332 0.00000 -0.00015 0.00058 0.00043 3.08376 D7 3.08874 0.00001 -0.00001 0.00082 0.00081 3.08955 D8 -1.03422 -0.00001 -0.00012 0.00038 0.00027 -1.03396 D9 0.98303 0.00000 -0.00012 0.00057 0.00045 0.98348 D10 0.99956 0.00000 0.00030 -0.00271 -0.00242 0.99714 D11 -1.00562 0.00000 0.00027 -0.00281 -0.00255 -1.00817 D12 -3.13222 -0.00001 0.00034 -0.00299 -0.00265 -3.13487 D13 -1.14311 0.00000 0.00041 -0.00247 -0.00205 -1.14517 D14 3.13489 -0.00001 0.00038 -0.00257 -0.00218 3.13271 D15 1.00829 -0.00001 0.00046 -0.00274 -0.00229 1.00600 D16 3.10343 -0.00001 0.00036 -0.00263 -0.00228 3.10116 D17 1.09825 -0.00001 0.00032 -0.00273 -0.00241 1.09585 D18 -1.02834 -0.00001 0.00040 -0.00291 -0.00251 -1.03086 D19 -1.15114 0.00000 -0.00009 0.00101 0.00092 -1.15022 D20 3.02342 0.00000 -0.00006 0.00098 0.00092 3.02433 D21 0.94282 0.00000 -0.00007 0.00100 0.00092 0.94375 D22 0.98271 0.00000 -0.00022 0.00077 0.00055 0.98327 D23 -1.12591 0.00000 -0.00019 0.00074 0.00055 -1.12537 D24 3.07668 0.00000 -0.00020 0.00076 0.00055 3.07723 D25 3.06699 0.00001 -0.00010 0.00097 0.00087 3.06786 D26 0.95836 0.00000 -0.00007 0.00094 0.00087 0.95923 D27 -1.12223 0.00001 -0.00008 0.00096 0.00087 -1.12136 D28 0.98299 0.00002 0.00094 0.00329 0.00423 0.98722 D29 -1.11830 0.00001 0.00093 0.00317 0.00411 -1.11420 D30 3.05559 0.00004 0.00091 0.00335 0.00426 3.05985 D31 0.84485 0.00001 -0.00066 -0.00055 -0.00121 0.84364 D32 -1.20609 0.00001 -0.00071 -0.00051 -0.00123 -1.20732 D33 2.98442 0.00000 -0.00071 -0.00081 -0.00152 2.98290 D34 2.98883 -0.00001 -0.00063 -0.00093 -0.00156 2.98727 D35 0.93789 0.00000 -0.00069 -0.00089 -0.00158 0.93631 D36 -1.15479 -0.00002 -0.00068 -0.00119 -0.00187 -1.15666 D37 -1.26803 0.00000 -0.00058 -0.00075 -0.00133 -1.26936 D38 2.96421 0.00001 -0.00064 -0.00071 -0.00135 2.96286 D39 0.87154 -0.00001 -0.00063 -0.00101 -0.00164 0.86990 D40 0.88872 0.00000 -0.00012 -0.00059 -0.00071 0.88801 D41 3.05289 0.00000 -0.00035 -0.00072 -0.00107 3.05182 D42 -1.17386 -0.00001 -0.00022 -0.00073 -0.00096 -1.17482 D43 3.03300 0.00000 -0.00020 -0.00080 -0.00100 3.03200 D44 -1.08601 0.00000 -0.00043 -0.00093 -0.00136 -1.08737 D45 0.97042 -0.00001 -0.00031 -0.00094 -0.00125 0.96917 D46 -1.23777 0.00000 -0.00015 -0.00072 -0.00087 -1.23864 D47 0.92640 0.00000 -0.00038 -0.00085 -0.00123 0.92517 D48 2.98283 0.00000 -0.00026 -0.00087 -0.00112 2.98171 D49 3.04763 -0.00001 -0.00069 -0.00267 -0.00336 3.04426 D50 0.92414 -0.00002 -0.00073 -0.00284 -0.00357 0.92057 D51 -1.12177 -0.00001 -0.00070 -0.00272 -0.00342 -1.12519 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007272 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-4.297027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.022171 -2.211218 -0.544541 2 6 0 -2.507494 -1.244180 -0.695418 3 1 0 -2.567465 -1.064877 -1.769525 4 1 0 -3.519198 -1.299839 -0.294795 5 6 0 -1.727907 -0.133372 0.003438 6 6 0 -0.282971 -0.115840 -0.518249 7 1 0 -0.300789 0.013841 -1.604069 8 1 0 0.150588 -1.103162 -0.333951 9 6 0 0.608550 0.948832 0.110850 10 1 0 0.507160 0.923708 1.196881 11 1 0 0.298434 1.944516 -0.210963 12 6 0 2.065166 0.796860 -0.261155 13 1 0 2.217242 0.705116 -1.337182 14 1 0 2.676125 1.614080 0.121173 15 6 0 -2.422741 1.206229 -0.194594 16 1 0 -2.400956 1.498235 -1.244951 17 1 0 -1.941570 1.984001 0.396312 18 1 0 -3.461606 1.137549 0.125881 19 8 0 -1.732764 -0.355626 1.413791 20 1 0 -1.369825 -1.225576 1.588909 21 8 0 2.558386 -0.423126 0.345811 22 8 0 3.776783 -0.688643 -0.021973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092457 0.000000 3 H 1.764094 1.090620 0.000000 4 H 1.770332 1.089560 1.770828 0.000000 5 C 2.168943 1.526450 2.171626 2.158312 0.000000 6 C 2.723255 2.500609 2.772234 3.453252 1.536328 7 H 3.006101 2.697742 2.515717 3.714581 2.154627 8 H 2.448064 2.686251 3.074110 3.675262 2.140810 9 C 4.163669 3.894753 4.204510 4.717984 2.577156 10 H 4.388374 4.167574 4.712468 4.835371 2.745405 11 H 4.771436 4.275010 4.438349 5.010706 2.910265 12 C 5.082830 5.026296 5.215603 5.965098 3.914427 13 H 5.206333 5.151189 5.119885 6.165481 4.250238 14 H 6.095086 5.975482 6.184400 6.859008 4.739509 15 C 3.458592 2.502502 2.767540 2.737268 1.522020 16 H 3.793954 2.798960 2.621535 3.159506 2.161854 17 H 4.300182 3.454461 3.791867 3.708119 2.164087 18 H 3.706168 2.693974 3.040187 2.474095 2.153125 19 O 2.713308 2.416298 3.366491 2.646158 1.427766 20 H 2.438986 2.552016 3.569208 2.858961 1.958277 21 O 4.997149 5.236547 5.582190 6.173818 4.309696 22 O 6.018237 6.344627 6.591281 7.326618 5.532683 6 7 8 9 10 6 C 0.000000 7 H 1.093682 0.000000 8 H 1.093957 1.750610 0.000000 9 C 1.524500 2.154542 2.149013 0.000000 10 H 2.155606 3.053844 2.564916 1.091044 0.000000 11 H 2.162758 2.455060 3.053739 1.091385 1.751468 12 C 2.532363 2.830950 2.698331 1.511030 2.137602 13 H 2.756027 2.624799 2.923593 2.178091 3.064905 14 H 3.486794 3.794634 3.737496 2.171987 2.517573 15 C 2.535988 2.812666 3.460452 3.057495 3.255816 16 H 2.760289 2.596747 3.756003 3.346216 3.840542 17 H 2.827845 3.251957 3.800130 2.766980 2.785931 18 H 3.477012 3.774416 4.275532 4.074556 4.116293 19 O 2.427381 3.360735 2.675898 2.980104 2.588630 20 H 2.617801 3.588050 2.454391 3.290392 2.880309 21 O 2.985688 3.488245 2.592685 2.395691 2.597270 22 O 4.129891 4.429797 3.663120 3.568847 3.843920 11 12 13 14 15 11 H 0.000000 12 C 2.107362 0.000000 13 H 2.546823 1.090586 0.000000 14 H 2.423411 1.089631 1.778649 0.000000 15 C 2.819597 4.507030 4.804795 5.124889 0.000000 16 H 2.924893 4.626664 4.686714 5.258942 1.090408 17 H 2.321198 4.230307 4.683617 4.640652 1.088864 18 H 3.860383 5.550772 5.880209 6.156204 1.089340 19 O 3.472210 4.307893 4.929054 4.998891 2.345712 20 H 4.009004 4.394559 5.015639 5.156318 3.194244 21 O 3.320107 1.449152 2.054696 2.052933 5.268630 22 O 4.366710 2.278939 2.470730 2.556262 6.484939 16 17 18 19 20 16 H 0.000000 17 H 1.772216 0.000000 18 H 1.770382 1.760716 0.000000 19 O 3.309409 2.559828 2.622438 0.000000 20 H 4.063636 3.471392 3.478557 0.958751 0.000000 21 O 5.551326 5.103569 6.222892 4.422568 4.197626 22 O 6.666526 6.325943 7.466667 5.703283 5.419485 21 22 21 O 0.000000 22 O 1.300098 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.022361 -2.191471 -0.599635 2 6 0 -2.507688 -1.220025 -0.718850 3 1 0 -2.576302 -1.010100 -1.786875 4 1 0 -3.516119 -1.286043 -0.311602 5 6 0 -1.720949 -0.130404 0.004902 6 6 0 -0.280350 -0.099490 -0.528037 7 1 0 -0.306971 0.061124 -1.609533 8 1 0 0.153465 -1.092112 -0.375565 9 6 0 0.617685 0.945888 0.123745 10 1 0 0.525236 0.889905 1.209423 11 1 0 0.306182 1.950664 -0.166966 12 6 0 2.070984 0.803086 -0.264507 13 1 0 2.214051 0.741911 -1.343936 14 1 0 2.686116 1.608440 0.135886 15 6 0 -2.415697 1.215016 -0.149089 16 1 0 -2.402219 1.536836 -1.190838 17 1 0 -1.928677 1.975123 0.459742 18 1 0 -3.451966 1.138295 0.177902 19 8 0 -1.714438 -0.392785 1.408337 20 1 0 -1.351168 -1.267749 1.555566 21 8 0 2.567655 -0.434223 0.303320 22 8 0 3.782636 -0.690398 -0.081976 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3480319 0.6869061 0.6554945 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.8045200946 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.7901722695 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r018-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000648 -0.000053 0.000058 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046081266 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013311 0.000025948 -0.000007089 2 6 -0.000032658 -0.000011104 0.000000167 3 1 -0.000001749 -0.000012680 0.000023525 4 1 0.000032833 -0.000012152 -0.000017262 5 6 0.000007986 0.000015321 -0.000136744 6 6 -0.000023820 0.000012220 0.000030388 7 1 0.000000542 -0.000001525 0.000029777 8 1 -0.000016960 0.000031449 -0.000006037 9 6 0.000025733 -0.000009271 -0.000012594 10 1 0.000013561 0.000004822 -0.000021154 11 1 0.000008461 -0.000038333 0.000012555 12 6 0.000000783 0.000094131 -0.000074634 13 1 -0.000012159 -0.000012244 0.000056705 14 1 -0.000026927 -0.000040906 0.000010977 15 6 0.000011113 0.000018151 0.000016712 16 1 -0.000001570 -0.000008918 0.000030494 17 1 -0.000029320 -0.000016011 -0.000022110 18 1 0.000034062 -0.000007927 -0.000005044 19 8 0.000022279 -0.000075247 0.000075891 20 1 -0.000006970 0.000073844 -0.000008696 21 8 0.000022724 -0.000039308 0.000039323 22 8 -0.000014635 0.000009739 -0.000015149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136744 RMS 0.000034186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072091 RMS 0.000019817 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.18D-07 DEPred=-4.30D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.34D-02 DXMaxT set to 3.14D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00210 0.00282 0.00315 0.00378 0.00428 Eigenvalues --- 0.00543 0.00931 0.03379 0.03520 0.04446 Eigenvalues --- 0.04785 0.04868 0.05296 0.05411 0.05509 Eigenvalues --- 0.05567 0.05581 0.05668 0.06014 0.07317 Eigenvalues --- 0.08449 0.08692 0.11380 0.12317 0.12407 Eigenvalues --- 0.13572 0.15929 0.15987 0.15996 0.16000 Eigenvalues --- 0.16006 0.16040 0.16423 0.16620 0.17085 Eigenvalues --- 0.21971 0.22222 0.23650 0.26866 0.28596 Eigenvalues --- 0.29131 0.29667 0.30381 0.31871 0.33832 Eigenvalues --- 0.33906 0.34022 0.34102 0.34202 0.34250 Eigenvalues --- 0.34263 0.34313 0.34358 0.34406 0.34602 Eigenvalues --- 0.36213 0.37464 0.41776 0.55423 0.55823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.25042265D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85908 0.30885 -0.17803 0.00692 0.00318 Iteration 1 RMS(Cart)= 0.00121195 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06445 -0.00003 0.00002 -0.00008 -0.00006 2.06439 R2 2.06097 -0.00003 0.00001 -0.00006 -0.00005 2.06093 R3 2.05897 -0.00004 0.00002 -0.00008 -0.00006 2.05891 R4 2.88457 0.00001 -0.00007 0.00013 0.00005 2.88462 R5 2.90324 -0.00004 0.00004 -0.00010 -0.00006 2.90318 R6 2.87620 -0.00002 0.00000 -0.00003 -0.00003 2.87617 R7 2.69809 0.00007 -0.00004 0.00003 -0.00002 2.69807 R8 2.06676 -0.00003 0.00003 -0.00010 -0.00008 2.06668 R9 2.06728 -0.00004 0.00002 -0.00007 -0.00005 2.06723 R10 2.88089 -0.00002 -0.00001 -0.00001 -0.00002 2.88086 R11 2.06177 -0.00002 0.00002 -0.00006 -0.00004 2.06173 R12 2.06242 -0.00004 0.00002 -0.00010 -0.00008 2.06234 R13 2.85543 -0.00003 -0.00001 -0.00003 -0.00003 2.85540 R14 2.06091 -0.00006 0.00003 -0.00013 -0.00010 2.06081 R15 2.05910 -0.00004 0.00003 -0.00008 -0.00005 2.05905 R16 2.73850 0.00004 -0.00001 -0.00005 -0.00005 2.73845 R17 2.06057 -0.00003 0.00002 -0.00008 -0.00006 2.06052 R18 2.05766 -0.00004 0.00001 -0.00007 -0.00006 2.05760 R19 2.05855 -0.00003 0.00002 -0.00008 -0.00006 2.05850 R20 1.81178 -0.00007 0.00003 -0.00009 -0.00006 1.81171 R21 2.45683 -0.00001 0.00004 0.00008 0.00012 2.45695 A1 1.88176 -0.00001 0.00004 -0.00002 0.00001 1.88177 A2 1.89284 -0.00001 0.00003 -0.00009 -0.00006 1.89278 A3 1.93269 0.00000 -0.00001 -0.00004 -0.00005 1.93264 A4 1.89596 -0.00001 0.00002 0.00000 0.00002 1.89598 A5 1.93836 0.00001 -0.00003 0.00008 0.00005 1.93841 A6 1.92097 0.00002 -0.00004 0.00007 0.00003 1.92100 A7 1.91047 0.00000 -0.00005 0.00007 0.00002 1.91049 A8 1.92598 -0.00001 -0.00005 0.00008 0.00003 1.92602 A9 1.91477 0.00001 -0.00005 0.00007 0.00002 1.91479 A10 1.95534 0.00002 0.00010 -0.00007 0.00003 1.95537 A11 1.91814 -0.00002 0.00006 -0.00014 -0.00008 1.91806 A12 1.83794 0.00000 -0.00001 -0.00001 -0.00002 1.83793 A13 1.89986 -0.00002 0.00005 -0.00007 -0.00002 1.89984 A14 1.88099 -0.00002 -0.00002 -0.00006 -0.00008 1.88091 A15 2.00188 0.00006 0.00000 0.00011 0.00011 2.00199 A16 1.85535 0.00001 0.00000 0.00000 0.00000 1.85535 A17 1.91390 -0.00001 0.00003 0.00005 0.00008 1.91398 A18 1.90605 -0.00002 -0.00006 -0.00004 -0.00010 1.90595 A19 1.91807 0.00001 -0.00001 0.00004 0.00002 1.91810 A20 1.92761 -0.00001 0.00003 -0.00003 0.00000 1.92761 A21 1.97350 0.00001 -0.00004 0.00003 -0.00001 1.97349 A22 1.86305 0.00000 0.00003 -0.00001 0.00002 1.86307 A23 1.90957 -0.00001 0.00001 -0.00013 -0.00011 1.90946 A24 1.86824 0.00000 -0.00002 0.00010 0.00008 1.86832 A25 1.96686 0.00000 0.00002 0.00002 0.00003 1.96689 A26 1.95918 0.00000 -0.00001 -0.00003 -0.00003 1.95915 A27 1.88562 0.00001 -0.00005 -0.00001 -0.00005 1.88557 A28 1.90827 0.00001 -0.00002 0.00009 0.00007 1.90833 A29 1.87022 -0.00001 0.00001 -0.00001 0.00000 1.87022 A30 1.86878 -0.00001 0.00004 -0.00007 -0.00002 1.86876 A31 1.93041 0.00000 -0.00002 0.00001 -0.00001 1.93040 A32 1.93514 0.00003 -0.00002 0.00011 0.00009 1.93523 A33 1.91941 -0.00002 0.00001 -0.00012 -0.00011 1.91931 A34 1.89931 -0.00001 0.00002 0.00001 0.00003 1.89934 A35 1.89581 0.00001 0.00000 -0.00001 -0.00001 1.89581 A36 1.88263 0.00000 0.00000 0.00000 0.00000 1.88263 A37 1.89693 0.00001 -0.00009 0.00011 0.00002 1.89695 A38 1.95240 -0.00004 -0.00007 -0.00002 -0.00009 1.95231 D1 0.99683 -0.00001 -0.00002 -0.00018 -0.00020 0.99663 D2 -3.12668 0.00001 0.00004 -0.00017 -0.00013 -3.12681 D3 -1.10924 0.00000 -0.00003 -0.00009 -0.00012 -1.10936 D4 -1.09336 -0.00001 -0.00004 -0.00017 -0.00022 -1.09358 D5 1.06631 0.00001 0.00002 -0.00017 -0.00014 1.06617 D6 3.08376 0.00001 -0.00005 -0.00009 -0.00014 3.08362 D7 3.08955 -0.00002 -0.00002 -0.00027 -0.00029 3.08926 D8 -1.03396 0.00000 0.00004 -0.00026 -0.00022 -1.03418 D9 0.98348 0.00000 -0.00003 -0.00018 -0.00021 0.98327 D10 0.99714 0.00000 0.00066 0.00081 0.00147 0.99861 D11 -1.00817 0.00001 0.00065 0.00088 0.00153 -1.00664 D12 -3.13487 0.00001 0.00074 0.00090 0.00164 -3.13324 D13 -1.14517 0.00000 0.00069 0.00071 0.00140 -1.14377 D14 3.13271 0.00000 0.00068 0.00077 0.00145 3.13416 D15 1.00600 0.00001 0.00077 0.00080 0.00156 1.00757 D16 3.10116 0.00000 0.00061 0.00085 0.00145 3.10261 D17 1.09585 0.00001 0.00059 0.00091 0.00151 1.09736 D18 -1.03086 0.00001 0.00068 0.00094 0.00162 -1.02924 D19 -1.15022 0.00000 -0.00025 0.00049 0.00024 -1.14998 D20 3.02433 0.00000 -0.00026 0.00040 0.00014 3.02448 D21 0.94375 0.00000 -0.00025 0.00041 0.00016 0.94391 D22 0.98327 0.00001 -0.00027 0.00058 0.00031 0.98358 D23 -1.12537 0.00000 -0.00028 0.00049 0.00021 -1.12515 D24 3.07723 0.00001 -0.00027 0.00050 0.00023 3.07746 D25 3.06786 0.00000 -0.00016 0.00037 0.00022 3.06808 D26 0.95923 -0.00001 -0.00016 0.00028 0.00012 0.95935 D27 -1.12136 -0.00001 -0.00016 0.00029 0.00013 -1.12123 D28 0.98722 0.00001 -0.00002 0.00216 0.00214 0.98937 D29 -1.11420 0.00002 0.00004 0.00212 0.00216 -1.11203 D30 3.05985 0.00001 -0.00011 0.00229 0.00218 3.06203 D31 0.84364 0.00000 -0.00020 -0.00028 -0.00048 0.84316 D32 -1.20732 0.00000 -0.00024 -0.00027 -0.00052 -1.20783 D33 2.98290 -0.00001 -0.00021 -0.00040 -0.00061 2.98229 D34 2.98727 0.00001 -0.00011 -0.00026 -0.00037 2.98690 D35 0.93631 0.00001 -0.00016 -0.00025 -0.00041 0.93591 D36 -1.15666 0.00000 -0.00013 -0.00037 -0.00050 -1.15716 D37 -1.26936 0.00000 -0.00012 -0.00025 -0.00038 -1.26974 D38 2.96286 0.00000 -0.00017 -0.00024 -0.00041 2.96245 D39 0.86990 0.00000 -0.00014 -0.00037 -0.00051 0.86939 D40 0.88801 -0.00001 0.00004 -0.00033 -0.00029 0.88772 D41 3.05182 0.00001 0.00002 -0.00022 -0.00020 3.05162 D42 -1.17482 0.00000 0.00005 -0.00032 -0.00027 -1.17510 D43 3.03200 0.00000 0.00001 -0.00035 -0.00034 3.03166 D44 -1.08737 0.00001 -0.00001 -0.00024 -0.00025 -1.08763 D45 0.96917 0.00000 0.00001 -0.00034 -0.00033 0.96884 D46 -1.23864 -0.00001 0.00004 -0.00038 -0.00034 -1.23898 D47 0.92517 0.00001 0.00003 -0.00027 -0.00025 0.92492 D48 2.98171 0.00000 0.00005 -0.00037 -0.00032 2.98138 D49 3.04426 -0.00001 0.00005 -0.00193 -0.00188 3.04239 D50 0.92057 0.00000 0.00005 -0.00194 -0.00189 0.91868 D51 -1.12519 -0.00001 0.00005 -0.00200 -0.00195 -1.12714 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004908 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-1.619872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.021168 -2.211179 -0.544060 2 6 0 -2.507120 -1.244525 -0.695138 3 1 0 -2.567536 -1.065642 -1.769265 4 1 0 -3.518630 -1.300723 -0.294182 5 6 0 -1.727965 -0.133022 0.003155 6 6 0 -0.283133 -0.114987 -0.518707 7 1 0 -0.301129 0.015741 -1.604357 8 1 0 0.150348 -1.102503 -0.335443 9 6 0 0.608659 0.948867 0.111360 10 1 0 0.507149 0.922914 1.197340 11 1 0 0.298948 1.944875 -0.209697 12 6 0 2.065276 0.796601 -0.260449 13 1 0 2.217545 0.705302 -1.336432 14 1 0 2.676402 1.613397 0.122445 15 6 0 -2.423488 1.206148 -0.195239 16 1 0 -2.402256 1.497642 -1.245717 17 1 0 -1.942576 1.984448 0.395125 18 1 0 -3.462169 1.137012 0.125631 19 8 0 -1.732424 -0.354718 1.413588 20 1 0 -1.367228 -1.223602 1.589119 21 8 0 2.557914 -0.423820 0.346048 22 8 0 3.775562 -0.690720 -0.023445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092426 0.000000 3 H 1.764058 1.090595 0.000000 4 H 1.770243 1.089530 1.770794 0.000000 5 C 2.168904 1.526478 2.171666 2.158336 0.000000 6 C 2.723129 2.500621 2.772389 3.453234 1.536296 7 H 3.006981 2.698397 2.516582 3.715097 2.154549 8 H 2.447073 2.685459 3.073126 3.674560 2.140701 9 C 4.163106 3.894803 4.205141 4.718012 2.577208 10 H 4.387186 4.167143 4.712620 4.834883 2.745326 11 H 4.771532 4.275739 4.439842 5.011482 2.910557 12 C 5.081948 5.026127 5.216074 5.964890 3.914379 13 H 5.205805 5.151266 5.120605 6.165560 4.250215 14 H 6.094159 5.975371 6.185039 6.858870 4.739478 15 C 3.458563 2.502536 2.767551 2.737431 1.522001 16 H 3.793798 2.798859 2.621421 3.159519 2.161809 17 H 4.300178 3.454511 3.791861 3.708293 2.164112 18 H 3.706124 2.693975 3.040179 2.474265 2.153010 19 O 2.713338 2.416327 3.366508 2.646117 1.427757 20 H 2.439959 2.552964 3.569935 2.860298 1.958259 21 O 4.995491 5.235665 5.581821 6.172782 4.309396 22 O 6.015389 6.342709 6.589639 7.324659 5.531775 6 7 8 9 10 6 C 0.000000 7 H 1.093641 0.000000 8 H 1.093929 1.750556 0.000000 9 C 1.524487 2.154559 2.148908 0.000000 10 H 2.155597 3.053814 2.564965 1.091022 0.000000 11 H 2.162715 2.454940 3.053590 1.091343 1.751429 12 C 2.532333 2.831202 2.697994 1.511013 2.137490 13 H 2.755892 2.625071 2.922917 2.178059 3.064769 14 H 3.486722 3.794739 3.737208 2.171931 2.517503 15 C 2.535971 2.811955 3.460370 3.058449 3.257012 16 H 2.760399 2.596033 3.755682 3.347898 3.842327 17 H 2.827802 3.250859 3.800438 2.767987 2.787751 18 H 3.476916 3.773895 4.275313 4.075199 4.117024 19 O 2.427278 3.360630 2.676402 2.979228 2.587430 20 H 2.616720 3.587594 2.453904 3.287480 2.876511 21 O 2.985753 3.488756 2.592569 2.395609 2.596926 22 O 4.129135 4.429196 3.661841 3.568710 3.844041 11 12 13 14 15 11 H 0.000000 12 C 2.107373 0.000000 13 H 2.546976 1.090533 0.000000 14 H 2.423320 1.089605 1.778626 0.000000 15 C 2.820919 4.507880 4.805451 5.125978 0.000000 16 H 2.927433 4.628289 4.688134 5.260992 1.090378 17 H 2.322026 4.231269 4.684134 4.641874 1.088833 18 H 3.861488 5.551359 5.880745 6.157029 1.089310 19 O 3.471261 4.307024 4.928337 4.997827 2.345675 20 H 4.006386 4.391379 5.012995 5.152731 3.194261 21 O 3.320014 1.449123 2.054631 2.052874 5.269170 22 O 4.366680 2.278897 2.469865 2.557028 6.485047 16 17 18 19 20 16 H 0.000000 17 H 1.772187 0.000000 18 H 1.770329 1.760664 0.000000 19 O 3.309352 2.559907 2.622233 0.000000 20 H 4.063589 3.471057 3.478948 0.958718 0.000000 21 O 5.552389 5.104564 6.223036 4.421698 4.194236 22 O 6.666957 6.326834 7.466430 5.702269 5.415959 21 22 21 O 0.000000 22 O 1.300165 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.020502 -2.192434 -0.597262 2 6 0 -2.506762 -1.221615 -0.717490 3 1 0 -2.575869 -1.013007 -1.785715 4 1 0 -3.514982 -1.288164 -0.309887 5 6 0 -1.720811 -0.130444 0.004841 6 6 0 -0.280318 -0.099008 -0.528259 7 1 0 -0.307148 0.061751 -1.609687 8 1 0 0.153719 -1.091536 -0.376003 9 6 0 0.617656 0.946340 0.123622 10 1 0 0.525086 0.890393 1.209269 11 1 0 0.306257 1.951082 -0.167159 12 6 0 2.071010 0.803375 -0.264302 13 1 0 2.214308 0.741801 -1.343624 14 1 0 2.686053 1.608809 0.135992 15 6 0 -2.416671 1.214211 -0.150633 16 1 0 -2.403830 1.534673 -1.192777 17 1 0 -1.930161 1.975513 0.457055 18 1 0 -3.452734 1.136968 0.176783 19 8 0 -1.713843 -0.391115 1.408583 20 1 0 -1.348040 -1.264792 1.556960 21 8 0 2.567471 -0.433733 0.304073 22 8 0 3.781774 -0.691180 -0.082732 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3473435 0.6870559 0.6556075 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.8173890065 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.8030411039 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r018-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000415 -0.000017 -0.000063 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046081416 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006477 0.000010216 -0.000004896 2 6 -0.000013359 0.000002346 0.000013920 3 1 0.000000481 -0.000006318 0.000005761 4 1 0.000015146 -0.000003781 -0.000010820 5 6 0.000017611 0.000022532 -0.000122156 6 6 -0.000019836 -0.000001423 0.000036980 7 1 0.000005902 -0.000002448 0.000005912 8 1 -0.000003319 0.000010172 -0.000006150 9 6 0.000016117 -0.000006420 -0.000013136 10 1 0.000002917 0.000009740 -0.000011065 11 1 0.000000720 -0.000009969 0.000010541 12 6 -0.000024181 0.000087337 -0.000064913 13 1 -0.000004800 -0.000011675 0.000028432 14 1 -0.000016187 -0.000023505 0.000013216 15 6 0.000007484 -0.000000128 0.000014090 16 1 -0.000002279 -0.000003854 0.000014096 17 1 -0.000010054 -0.000004241 -0.000011308 18 1 0.000011722 -0.000000880 0.000000584 19 8 0.000000367 -0.000054020 0.000079975 20 1 -0.000005588 0.000032944 -0.000003463 21 8 0.000089744 -0.000057526 0.000012269 22 8 -0.000062132 0.000010901 0.000012132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122156 RMS 0.000030388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079216 RMS 0.000013909 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.50D-07 DEPred=-1.62D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 7.02D-03 DXMaxT set to 3.14D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00205 0.00282 0.00326 0.00375 0.00476 Eigenvalues --- 0.00523 0.00943 0.03481 0.03554 0.04373 Eigenvalues --- 0.04782 0.04894 0.05295 0.05320 0.05508 Eigenvalues --- 0.05566 0.05575 0.05665 0.06026 0.07404 Eigenvalues --- 0.08448 0.08726 0.11385 0.12308 0.12451 Eigenvalues --- 0.13575 0.15873 0.15977 0.16000 0.16000 Eigenvalues --- 0.16019 0.16046 0.16442 0.16685 0.17098 Eigenvalues --- 0.22019 0.22257 0.22866 0.26840 0.28684 Eigenvalues --- 0.29135 0.29733 0.30636 0.31786 0.33844 Eigenvalues --- 0.33917 0.34021 0.34102 0.34204 0.34254 Eigenvalues --- 0.34270 0.34324 0.34363 0.34399 0.34651 Eigenvalues --- 0.35411 0.37086 0.40915 0.54091 0.62115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.72500506D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27757 -0.15060 -0.25928 0.11067 0.02164 Iteration 1 RMS(Cart)= 0.00039197 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00001 -0.00005 0.00000 -0.00005 2.06434 R2 2.06093 -0.00001 -0.00004 0.00002 -0.00003 2.06090 R3 2.05891 -0.00002 -0.00005 -0.00001 -0.00006 2.05886 R4 2.88462 0.00000 0.00000 -0.00002 -0.00002 2.88460 R5 2.90318 -0.00002 -0.00007 0.00000 -0.00007 2.90311 R6 2.87617 -0.00001 -0.00005 0.00000 -0.00005 2.87612 R7 2.69807 0.00008 0.00006 0.00012 0.00019 2.69826 R8 2.06668 -0.00001 -0.00006 0.00003 -0.00003 2.06665 R9 2.06723 -0.00001 -0.00005 0.00002 -0.00003 2.06719 R10 2.88086 -0.00001 -0.00004 0.00001 -0.00003 2.88083 R11 2.06173 -0.00001 -0.00006 0.00002 -0.00003 2.06170 R12 2.06234 -0.00001 -0.00005 0.00000 -0.00005 2.06229 R13 2.85540 -0.00002 -0.00002 -0.00004 -0.00006 2.85534 R14 2.06081 -0.00003 -0.00009 -0.00001 -0.00010 2.06071 R15 2.05905 -0.00002 -0.00006 0.00000 -0.00006 2.05899 R16 2.73845 0.00006 0.00004 0.00011 0.00015 2.73860 R17 2.06052 -0.00001 -0.00005 0.00000 -0.00005 2.06047 R18 2.05760 -0.00001 -0.00005 0.00000 -0.00005 2.05754 R19 2.05850 -0.00001 -0.00005 0.00002 -0.00004 2.05846 R20 1.81171 -0.00003 -0.00006 -0.00001 -0.00006 1.81165 R21 2.45695 -0.00006 0.00008 -0.00011 -0.00004 2.45692 A1 1.88177 0.00000 -0.00002 0.00000 -0.00002 1.88175 A2 1.89278 0.00000 -0.00002 -0.00001 -0.00003 1.89275 A3 1.93264 0.00000 -0.00002 0.00000 -0.00003 1.93261 A4 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A5 1.93841 0.00000 0.00001 0.00002 0.00003 1.93844 A6 1.92100 0.00001 0.00005 0.00000 0.00004 1.92104 A7 1.91049 0.00000 0.00004 -0.00001 0.00003 1.91051 A8 1.92602 0.00000 0.00003 -0.00003 0.00000 1.92602 A9 1.91479 0.00000 -0.00001 -0.00008 -0.00009 1.91469 A10 1.95537 0.00000 -0.00001 0.00013 0.00012 1.95549 A11 1.91806 0.00000 -0.00005 0.00006 0.00000 1.91806 A12 1.83793 0.00000 0.00001 -0.00008 -0.00006 1.83787 A13 1.89984 0.00000 -0.00005 0.00002 -0.00003 1.89981 A14 1.88091 -0.00001 0.00000 0.00001 0.00001 1.88092 A15 2.00199 0.00002 0.00007 0.00010 0.00016 2.00215 A16 1.85535 0.00000 0.00001 -0.00008 -0.00007 1.85528 A17 1.91398 -0.00001 -0.00001 -0.00007 -0.00008 1.91390 A18 1.90595 0.00000 -0.00001 0.00000 -0.00001 1.90595 A19 1.91810 0.00001 0.00002 0.00006 0.00008 1.91817 A20 1.92761 0.00000 -0.00003 0.00004 0.00001 1.92761 A21 1.97349 0.00000 0.00002 -0.00004 -0.00002 1.97347 A22 1.86307 0.00000 -0.00002 -0.00005 -0.00007 1.86300 A23 1.90946 0.00000 -0.00005 0.00004 -0.00002 1.90944 A24 1.86832 0.00000 0.00006 -0.00004 0.00002 1.86833 A25 1.96689 0.00000 0.00002 0.00005 0.00007 1.96696 A26 1.95915 -0.00001 0.00001 -0.00006 -0.00006 1.95910 A27 1.88557 0.00001 0.00004 -0.00007 -0.00003 1.88553 A28 1.90833 0.00001 0.00008 0.00010 0.00018 1.90851 A29 1.87022 -0.00001 -0.00006 -0.00002 -0.00008 1.87014 A30 1.86876 -0.00001 -0.00009 0.00000 -0.00010 1.86867 A31 1.93040 0.00000 0.00001 -0.00003 -0.00002 1.93038 A32 1.93523 0.00001 0.00004 0.00006 0.00011 1.93534 A33 1.91931 0.00000 -0.00007 0.00001 -0.00006 1.91925 A34 1.89934 -0.00001 0.00001 0.00000 0.00000 1.89934 A35 1.89581 0.00000 0.00001 -0.00002 -0.00001 1.89579 A36 1.88263 0.00000 0.00000 -0.00002 -0.00002 1.88261 A37 1.89695 0.00000 0.00001 0.00000 0.00000 1.89696 A38 1.95231 0.00000 0.00001 -0.00007 -0.00006 1.95225 D1 0.99663 0.00000 0.00004 0.00006 0.00010 0.99673 D2 -3.12681 0.00000 0.00006 0.00020 0.00026 -3.12654 D3 -1.10936 0.00000 0.00009 0.00005 0.00014 -1.10922 D4 -1.09358 0.00000 0.00007 0.00005 0.00012 -1.09346 D5 1.06617 0.00001 0.00009 0.00020 0.00029 1.06646 D6 3.08362 0.00000 0.00012 0.00004 0.00016 3.08378 D7 3.08926 0.00000 0.00003 0.00004 0.00007 3.08933 D8 -1.03418 0.00000 0.00005 0.00018 0.00024 -1.03394 D9 0.98327 0.00000 0.00008 0.00003 0.00011 0.98338 D10 0.99861 0.00000 -0.00009 -0.00026 -0.00035 0.99827 D11 -1.00664 0.00000 -0.00007 -0.00019 -0.00026 -1.00690 D12 -3.13324 0.00000 -0.00010 -0.00027 -0.00036 -3.13360 D13 -1.14377 0.00000 -0.00014 -0.00031 -0.00045 -1.14422 D14 3.13416 0.00000 -0.00012 -0.00024 -0.00036 3.13381 D15 1.00757 -0.00001 -0.00015 -0.00032 -0.00046 1.00711 D16 3.10261 0.00000 -0.00011 -0.00034 -0.00045 3.10217 D17 1.09736 0.00000 -0.00010 -0.00026 -0.00035 1.09700 D18 -1.02924 -0.00001 -0.00012 -0.00034 -0.00046 -1.02970 D19 -1.14998 0.00000 0.00024 0.00023 0.00047 -1.14950 D20 3.02448 0.00000 0.00019 0.00022 0.00041 3.02489 D21 0.94391 0.00000 0.00021 0.00020 0.00041 0.94431 D22 0.98358 0.00000 0.00029 0.00029 0.00059 0.98416 D23 -1.12515 0.00000 0.00025 0.00028 0.00053 -1.12463 D24 3.07746 0.00000 0.00026 0.00026 0.00052 3.07798 D25 3.06808 0.00000 0.00023 0.00039 0.00062 3.06869 D26 0.95935 0.00000 0.00019 0.00037 0.00056 0.95990 D27 -1.12123 0.00000 0.00020 0.00035 0.00055 -1.12067 D28 0.98937 0.00001 0.00052 0.00089 0.00141 0.99078 D29 -1.11203 0.00001 0.00052 0.00092 0.00144 -1.11060 D30 3.06203 0.00000 0.00056 0.00077 0.00133 3.06335 D31 0.84316 0.00000 0.00014 -0.00003 0.00011 0.84327 D32 -1.20783 0.00000 0.00016 -0.00002 0.00014 -1.20769 D33 2.98229 0.00000 0.00010 0.00004 0.00013 2.98242 D34 2.98690 0.00000 0.00011 0.00002 0.00013 2.98703 D35 0.93591 0.00000 0.00013 0.00003 0.00016 0.93606 D36 -1.15716 0.00000 0.00007 0.00008 0.00015 -1.15701 D37 -1.26974 0.00000 0.00010 -0.00011 -0.00001 -1.26975 D38 2.96245 0.00000 0.00013 -0.00011 0.00002 2.96247 D39 0.86939 0.00000 0.00006 -0.00005 0.00001 0.86940 D40 0.88772 -0.00001 -0.00009 -0.00011 -0.00020 0.88752 D41 3.05162 0.00000 0.00004 0.00001 0.00004 3.05167 D42 -1.17510 0.00000 -0.00005 -0.00008 -0.00013 -1.17522 D43 3.03166 0.00000 -0.00009 -0.00004 -0.00013 3.03153 D44 -1.08763 0.00001 0.00004 0.00008 0.00012 -1.08751 D45 0.96884 0.00000 -0.00005 0.00000 -0.00005 0.96878 D46 -1.23898 -0.00001 -0.00010 -0.00010 -0.00021 -1.23919 D47 0.92492 0.00001 0.00002 0.00002 0.00004 0.92496 D48 2.98138 0.00000 -0.00007 -0.00007 -0.00013 2.98125 D49 3.04239 0.00000 -0.00050 -0.00097 -0.00147 3.04092 D50 0.91868 0.00000 -0.00051 -0.00098 -0.00149 0.91719 D51 -1.12714 -0.00001 -0.00053 -0.00109 -0.00161 -1.12875 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-5.449146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5265 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5363 -DE/DX = 0.0 ! ! R6 R(5,15) 1.522 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4278 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.511 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4491 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9587 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3002 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.8177 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4482 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7319 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6315 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0627 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0651 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4628 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3525 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.7091 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0345 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8968 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3054 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.8525 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7681 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7053 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.3038 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.663 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2031 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8988 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4437 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.0727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7461 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4038 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.0467 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.6947 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.2512 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.0351 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3394 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1557 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.0721 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6037 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8807 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9683 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8243 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6216 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8667 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6874 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.859 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.1028 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.1529 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.5617 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.6573 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.0871 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.6783 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.0017 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.2539 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.3373 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.2164 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.6764 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.5211 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -65.533 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.5742 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.7294 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.7666 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.8738 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -58.9709 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.8889 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.2898 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.0818 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.3547 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.4666 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.3254 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.7878 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.9664 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.2415 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 56.6865 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -63.7148 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 175.4412 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 48.3095 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -69.2037 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 170.8726 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 171.1367 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 53.6234 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -66.3003 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -72.7509 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 169.7359 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 49.8122 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 50.8628 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 174.8452 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -67.328 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 173.7012 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -62.3164 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 55.5104 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.9884 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 52.994 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 170.8207 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 174.316 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 52.6367 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -64.5805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.021168 -2.211179 -0.544060 2 6 0 -2.507120 -1.244525 -0.695138 3 1 0 -2.567536 -1.065642 -1.769265 4 1 0 -3.518630 -1.300723 -0.294182 5 6 0 -1.727965 -0.133022 0.003155 6 6 0 -0.283133 -0.114987 -0.518707 7 1 0 -0.301129 0.015741 -1.604357 8 1 0 0.150348 -1.102503 -0.335443 9 6 0 0.608659 0.948867 0.111360 10 1 0 0.507149 0.922914 1.197340 11 1 0 0.298948 1.944875 -0.209697 12 6 0 2.065276 0.796601 -0.260449 13 1 0 2.217545 0.705302 -1.336432 14 1 0 2.676402 1.613397 0.122445 15 6 0 -2.423488 1.206148 -0.195239 16 1 0 -2.402256 1.497642 -1.245717 17 1 0 -1.942576 1.984448 0.395125 18 1 0 -3.462169 1.137012 0.125631 19 8 0 -1.732424 -0.354718 1.413588 20 1 0 -1.367228 -1.223602 1.589119 21 8 0 2.557914 -0.423820 0.346048 22 8 0 3.775562 -0.690720 -0.023445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092426 0.000000 3 H 1.764058 1.090595 0.000000 4 H 1.770243 1.089530 1.770794 0.000000 5 C 2.168904 1.526478 2.171666 2.158336 0.000000 6 C 2.723129 2.500621 2.772389 3.453234 1.536296 7 H 3.006981 2.698397 2.516582 3.715097 2.154549 8 H 2.447073 2.685459 3.073126 3.674560 2.140701 9 C 4.163106 3.894803 4.205141 4.718012 2.577208 10 H 4.387186 4.167143 4.712620 4.834883 2.745326 11 H 4.771532 4.275739 4.439842 5.011482 2.910557 12 C 5.081948 5.026127 5.216074 5.964890 3.914379 13 H 5.205805 5.151266 5.120605 6.165560 4.250215 14 H 6.094159 5.975371 6.185039 6.858870 4.739478 15 C 3.458563 2.502536 2.767551 2.737431 1.522001 16 H 3.793798 2.798859 2.621421 3.159519 2.161809 17 H 4.300178 3.454511 3.791861 3.708293 2.164112 18 H 3.706124 2.693975 3.040179 2.474265 2.153010 19 O 2.713338 2.416327 3.366508 2.646117 1.427757 20 H 2.439959 2.552964 3.569935 2.860298 1.958259 21 O 4.995491 5.235665 5.581821 6.172782 4.309396 22 O 6.015389 6.342709 6.589639 7.324659 5.531775 6 7 8 9 10 6 C 0.000000 7 H 1.093641 0.000000 8 H 1.093929 1.750556 0.000000 9 C 1.524487 2.154559 2.148908 0.000000 10 H 2.155597 3.053814 2.564965 1.091022 0.000000 11 H 2.162715 2.454940 3.053590 1.091343 1.751429 12 C 2.532333 2.831202 2.697994 1.511013 2.137490 13 H 2.755892 2.625071 2.922917 2.178059 3.064769 14 H 3.486722 3.794739 3.737208 2.171931 2.517503 15 C 2.535971 2.811955 3.460370 3.058449 3.257012 16 H 2.760399 2.596033 3.755682 3.347898 3.842327 17 H 2.827802 3.250859 3.800438 2.767987 2.787751 18 H 3.476916 3.773895 4.275313 4.075199 4.117024 19 O 2.427278 3.360630 2.676402 2.979228 2.587430 20 H 2.616720 3.587594 2.453904 3.287480 2.876511 21 O 2.985753 3.488756 2.592569 2.395609 2.596926 22 O 4.129135 4.429196 3.661841 3.568710 3.844041 11 12 13 14 15 11 H 0.000000 12 C 2.107373 0.000000 13 H 2.546976 1.090533 0.000000 14 H 2.423320 1.089605 1.778626 0.000000 15 C 2.820919 4.507880 4.805451 5.125978 0.000000 16 H 2.927433 4.628289 4.688134 5.260992 1.090378 17 H 2.322026 4.231269 4.684134 4.641874 1.088833 18 H 3.861488 5.551359 5.880745 6.157029 1.089310 19 O 3.471261 4.307024 4.928337 4.997827 2.345675 20 H 4.006386 4.391379 5.012995 5.152731 3.194261 21 O 3.320014 1.449123 2.054631 2.052874 5.269170 22 O 4.366680 2.278897 2.469865 2.557028 6.485047 16 17 18 19 20 16 H 0.000000 17 H 1.772187 0.000000 18 H 1.770329 1.760664 0.000000 19 O 3.309352 2.559907 2.622233 0.000000 20 H 4.063589 3.471057 3.478948 0.958718 0.000000 21 O 5.552389 5.104564 6.223036 4.421698 4.194236 22 O 6.666957 6.326834 7.466430 5.702269 5.415959 21 22 21 O 0.000000 22 O 1.300165 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.020502 -2.192434 -0.597262 2 6 0 -2.506762 -1.221615 -0.717490 3 1 0 -2.575869 -1.013007 -1.785715 4 1 0 -3.514982 -1.288164 -0.309887 5 6 0 -1.720811 -0.130444 0.004841 6 6 0 -0.280318 -0.099008 -0.528259 7 1 0 -0.307148 0.061751 -1.609687 8 1 0 0.153719 -1.091536 -0.376003 9 6 0 0.617656 0.946340 0.123622 10 1 0 0.525086 0.890393 1.209269 11 1 0 0.306257 1.951082 -0.167159 12 6 0 2.071010 0.803375 -0.264302 13 1 0 2.214308 0.741801 -1.343624 14 1 0 2.686053 1.608809 0.135992 15 6 0 -2.416671 1.214211 -0.150633 16 1 0 -2.403830 1.534673 -1.192777 17 1 0 -1.930161 1.975513 0.457055 18 1 0 -3.452734 1.136968 0.176783 19 8 0 -1.713843 -0.391115 1.408583 20 1 0 -1.348040 -1.264792 1.556960 21 8 0 2.567471 -0.433733 0.304073 22 8 0 3.781774 -0.691180 -0.082732 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3473435 0.6870559 0.6556075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37399 -19.32097 -19.25439 -10.35184 -10.35161 Alpha occ. eigenvalues -- -10.29856 -10.29177 -10.28020 -10.27706 -1.30826 Alpha occ. eigenvalues -- -1.13301 -0.99178 -0.91210 -0.86346 -0.79931 Alpha occ. eigenvalues -- -0.78685 -0.71288 -0.67305 -0.62280 -0.62019 Alpha occ. eigenvalues -- -0.58182 -0.57961 -0.56172 -0.54484 -0.52416 Alpha occ. eigenvalues -- -0.51125 -0.49405 -0.47581 -0.46911 -0.45808 Alpha occ. eigenvalues -- -0.45131 -0.43295 -0.43090 -0.40639 -0.36894 Alpha occ. eigenvalues -- -0.36531 -0.36231 Alpha virt. eigenvalues -- 0.02698 0.03183 0.03767 0.03956 0.05052 Alpha virt. eigenvalues -- 0.05489 0.05555 0.05776 0.06295 0.07671 Alpha virt. eigenvalues -- 0.07799 0.08008 0.08721 0.10075 0.10734 Alpha virt. eigenvalues -- 0.11241 0.11500 0.11683 0.11779 0.12331 Alpha virt. eigenvalues -- 0.12718 0.13070 0.13609 0.14051 0.14273 Alpha virt. eigenvalues -- 0.14445 0.14749 0.15474 0.16067 0.16280 Alpha virt. eigenvalues -- 0.17028 0.17457 0.18205 0.18305 0.18901 Alpha virt. eigenvalues -- 0.19969 0.20214 0.20644 0.21062 0.21557 Alpha virt. eigenvalues -- 0.22440 0.22903 0.23102 0.23196 0.23647 Alpha virt. eigenvalues -- 0.24169 0.24326 0.24890 0.25051 0.25575 Alpha virt. eigenvalues -- 0.26019 0.26723 0.27586 0.28496 0.28864 Alpha virt. eigenvalues -- 0.28945 0.29715 0.29792 0.30021 0.30537 Alpha virt. eigenvalues -- 0.30821 0.31738 0.31789 0.32739 0.33221 Alpha virt. eigenvalues -- 0.33705 0.34388 0.34984 0.35105 0.35569 Alpha virt. eigenvalues -- 0.36242 0.36523 0.37234 0.37416 0.37623 Alpha virt. eigenvalues -- 0.38012 0.38663 0.38886 0.39231 0.39564 Alpha virt. eigenvalues -- 0.39858 0.40441 0.41220 0.41482 0.41549 Alpha virt. eigenvalues -- 0.42278 0.42676 0.43147 0.43421 0.43867 Alpha virt. eigenvalues -- 0.44101 0.44786 0.44985 0.46111 0.46313 Alpha virt. eigenvalues -- 0.46481 0.47080 0.47718 0.48322 0.48541 Alpha virt. eigenvalues -- 0.49020 0.49898 0.50294 0.50495 0.50792 Alpha virt. eigenvalues -- 0.51674 0.51977 0.52350 0.52760 0.53561 Alpha virt. eigenvalues -- 0.53761 0.54222 0.55161 0.55333 0.55778 Alpha virt. eigenvalues -- 0.56311 0.56636 0.57824 0.58292 0.58456 Alpha virt. eigenvalues -- 0.59054 0.59883 0.60585 0.60816 0.60942 Alpha virt. eigenvalues -- 0.62058 0.62519 0.62732 0.63311 0.64009 Alpha virt. eigenvalues -- 0.64347 0.65214 0.65496 0.66797 0.68342 Alpha virt. eigenvalues -- 0.68448 0.69550 0.70140 0.70953 0.71950 Alpha virt. eigenvalues -- 0.72502 0.73025 0.73703 0.74170 0.75109 Alpha virt. eigenvalues -- 0.75506 0.76296 0.76730 0.76893 0.77437 Alpha virt. eigenvalues -- 0.77683 0.78239 0.79227 0.80028 0.80161 Alpha virt. eigenvalues -- 0.81164 0.81846 0.82511 0.82790 0.83424 Alpha virt. eigenvalues -- 0.84072 0.84816 0.85248 0.85471 0.86394 Alpha virt. eigenvalues -- 0.86609 0.87517 0.88423 0.88957 0.89666 Alpha virt. eigenvalues -- 0.89821 0.90094 0.90697 0.90832 0.91653 Alpha virt. eigenvalues -- 0.92519 0.92947 0.93914 0.94586 0.95253 Alpha virt. eigenvalues -- 0.95611 0.95910 0.96680 0.96843 0.97545 Alpha virt. eigenvalues -- 0.97569 0.98146 0.99123 0.99862 1.00308 Alpha virt. eigenvalues -- 1.00496 1.01186 1.01770 1.02672 1.02981 Alpha virt. eigenvalues -- 1.03900 1.04574 1.05305 1.07093 1.07311 Alpha virt. eigenvalues -- 1.07682 1.07833 1.08307 1.09094 1.10067 Alpha virt. eigenvalues -- 1.10446 1.11339 1.11829 1.12219 1.12688 Alpha virt. eigenvalues -- 1.12969 1.14043 1.14575 1.15254 1.15510 Alpha virt. eigenvalues -- 1.16730 1.17536 1.18465 1.18881 1.19188 Alpha virt. eigenvalues -- 1.20380 1.20713 1.21048 1.21600 1.22796 Alpha virt. eigenvalues -- 1.23188 1.23659 1.25192 1.26026 1.27293 Alpha virt. eigenvalues -- 1.27503 1.28790 1.29596 1.29895 1.31114 Alpha virt. eigenvalues -- 1.31236 1.32696 1.33207 1.33696 1.34298 Alpha virt. eigenvalues -- 1.35446 1.36381 1.37240 1.37471 1.38416 Alpha virt. eigenvalues -- 1.39245 1.40080 1.40687 1.41183 1.42354 Alpha virt. eigenvalues -- 1.42994 1.43435 1.44256 1.45005 1.46133 Alpha virt. eigenvalues -- 1.46353 1.47010 1.47919 1.48762 1.50109 Alpha virt. eigenvalues -- 1.50284 1.51406 1.52158 1.52384 1.52625 Alpha virt. eigenvalues -- 1.53377 1.54339 1.54872 1.56256 1.57035 Alpha virt. eigenvalues -- 1.57520 1.57821 1.58254 1.59109 1.59391 Alpha virt. eigenvalues -- 1.59934 1.60534 1.61322 1.62054 1.62491 Alpha virt. eigenvalues -- 1.62784 1.64214 1.64224 1.65067 1.65968 Alpha virt. eigenvalues -- 1.66185 1.67054 1.67893 1.68427 1.69210 Alpha virt. eigenvalues -- 1.69903 1.70005 1.70690 1.71755 1.72699 Alpha virt. eigenvalues -- 1.73477 1.74253 1.74867 1.75185 1.76051 Alpha virt. eigenvalues -- 1.76601 1.76685 1.78589 1.79332 1.80069 Alpha virt. eigenvalues -- 1.80878 1.82225 1.82708 1.83632 1.84253 Alpha virt. eigenvalues -- 1.84589 1.85682 1.87532 1.87766 1.88049 Alpha virt. eigenvalues -- 1.88959 1.89439 1.90541 1.91079 1.91816 Alpha virt. eigenvalues -- 1.93202 1.93679 1.94536 1.95244 1.96643 Alpha virt. eigenvalues -- 1.96943 1.98205 1.98647 2.00088 2.02195 Alpha virt. eigenvalues -- 2.02826 2.03253 2.03815 2.04982 2.06167 Alpha virt. eigenvalues -- 2.06511 2.07682 2.07974 2.08476 2.08977 Alpha virt. eigenvalues -- 2.10087 2.11068 2.12248 2.12934 2.13168 Alpha virt. eigenvalues -- 2.14074 2.14959 2.16089 2.17874 2.18367 Alpha virt. eigenvalues -- 2.18974 2.19921 2.20188 2.21699 2.21906 Alpha virt. eigenvalues -- 2.23300 2.24166 2.25578 2.27293 2.28501 Alpha virt. eigenvalues -- 2.29669 2.30703 2.31900 2.32112 2.33759 Alpha virt. eigenvalues -- 2.35228 2.36029 2.37476 2.38683 2.39013 Alpha virt. eigenvalues -- 2.40236 2.40428 2.41508 2.44443 2.45132 Alpha virt. eigenvalues -- 2.47279 2.48138 2.50072 2.50975 2.52170 Alpha virt. eigenvalues -- 2.53502 2.54787 2.57051 2.58954 2.60600 Alpha virt. eigenvalues -- 2.62578 2.63679 2.64454 2.68379 2.69114 Alpha virt. eigenvalues -- 2.71118 2.73150 2.74398 2.75440 2.78338 Alpha virt. eigenvalues -- 2.80398 2.81214 2.83096 2.84532 2.88408 Alpha virt. eigenvalues -- 2.89777 2.91226 2.93361 2.94963 2.98001 Alpha virt. eigenvalues -- 3.00059 3.02484 3.02978 3.04752 3.07346 Alpha virt. eigenvalues -- 3.09258 3.10498 3.12048 3.18764 3.19443 Alpha virt. eigenvalues -- 3.20682 3.22212 3.24028 3.25443 3.27619 Alpha virt. eigenvalues -- 3.29486 3.30174 3.31990 3.33711 3.34925 Alpha virt. eigenvalues -- 3.36447 3.37439 3.39951 3.41557 3.42433 Alpha virt. eigenvalues -- 3.43414 3.44793 3.45962 3.46716 3.47369 Alpha virt. eigenvalues -- 3.49163 3.50534 3.51442 3.51920 3.53416 Alpha virt. eigenvalues -- 3.54750 3.56191 3.57700 3.57976 3.58989 Alpha virt. eigenvalues -- 3.59729 3.61024 3.62312 3.63139 3.64122 Alpha virt. eigenvalues -- 3.64671 3.65240 3.66914 3.67873 3.69025 Alpha virt. eigenvalues -- 3.69194 3.71037 3.72553 3.72845 3.73778 Alpha virt. eigenvalues -- 3.74278 3.76656 3.76902 3.78307 3.79348 Alpha virt. eigenvalues -- 3.79850 3.80845 3.82490 3.83598 3.84132 Alpha virt. eigenvalues -- 3.86516 3.87037 3.87534 3.89193 3.90386 Alpha virt. eigenvalues -- 3.92649 3.93266 3.94596 3.94985 3.96067 Alpha virt. eigenvalues -- 3.97390 3.98157 3.99684 4.01154 4.02170 Alpha virt. eigenvalues -- 4.04050 4.04596 4.04921 4.05764 4.07905 Alpha virt. eigenvalues -- 4.08802 4.09778 4.10755 4.12621 4.13885 Alpha virt. eigenvalues -- 4.14725 4.14949 4.16156 4.17664 4.20158 Alpha virt. eigenvalues -- 4.21124 4.22904 4.24121 4.26335 4.27484 Alpha virt. eigenvalues -- 4.28556 4.28947 4.30718 4.32322 4.34532 Alpha virt. eigenvalues -- 4.35496 4.37618 4.39159 4.39620 4.40591 Alpha virt. eigenvalues -- 4.41320 4.42323 4.42992 4.45161 4.47497 Alpha virt. eigenvalues -- 4.47899 4.49075 4.50205 4.52183 4.54116 Alpha virt. eigenvalues -- 4.54336 4.56477 4.57917 4.59808 4.61079 Alpha virt. eigenvalues -- 4.61610 4.62372 4.63221 4.63752 4.65462 Alpha virt. eigenvalues -- 4.67332 4.68155 4.69807 4.70630 4.73823 Alpha virt. eigenvalues -- 4.74874 4.75420 4.76100 4.79714 4.81339 Alpha virt. eigenvalues -- 4.83558 4.84828 4.86211 4.87719 4.88068 Alpha virt. eigenvalues -- 4.88964 4.89435 4.92225 4.92911 4.93664 Alpha virt. eigenvalues -- 4.96480 4.98722 5.00602 5.01995 5.02692 Alpha virt. eigenvalues -- 5.03473 5.05732 5.07639 5.08117 5.09305 Alpha virt. eigenvalues -- 5.10794 5.12159 5.14221 5.16250 5.16865 Alpha virt. eigenvalues -- 5.17817 5.18237 5.19598 5.21278 5.21938 Alpha virt. eigenvalues -- 5.24449 5.26620 5.27819 5.28503 5.31011 Alpha virt. eigenvalues -- 5.31415 5.33180 5.34937 5.37449 5.38619 Alpha virt. eigenvalues -- 5.39444 5.41541 5.42777 5.44135 5.45326 Alpha virt. eigenvalues -- 5.46813 5.49547 5.50929 5.53655 5.54998 Alpha virt. eigenvalues -- 5.56949 5.59630 5.60854 5.63513 5.66630 Alpha virt. eigenvalues -- 5.66817 5.68481 5.72011 5.76268 5.78506 Alpha virt. eigenvalues -- 5.79928 5.83199 5.86933 5.89091 5.89515 Alpha virt. eigenvalues -- 5.92187 5.92898 5.94595 5.97044 5.97868 Alpha virt. eigenvalues -- 6.01768 6.01985 6.04280 6.06734 6.09243 Alpha virt. eigenvalues -- 6.14557 6.15404 6.17289 6.20014 6.21271 Alpha virt. eigenvalues -- 6.23145 6.35380 6.39287 6.41974 6.45562 Alpha virt. eigenvalues -- 6.49949 6.50775 6.58141 6.58300 6.60120 Alpha virt. eigenvalues -- 6.61626 6.63090 6.64091 6.66586 6.68944 Alpha virt. eigenvalues -- 6.71311 6.72866 6.73838 6.76585 6.79804 Alpha virt. eigenvalues -- 6.83186 6.87123 6.94522 6.96801 7.06487 Alpha virt. eigenvalues -- 7.06898 7.16166 7.16840 7.19192 7.24490 Alpha virt. eigenvalues -- 7.25704 7.26745 7.34773 7.37682 7.43055 Alpha virt. eigenvalues -- 7.55756 7.66881 7.76435 7.94722 7.96519 Alpha virt. eigenvalues -- 8.27387 8.31886 13.16691 14.67986 16.82479 Alpha virt. eigenvalues -- 17.39950 17.79569 17.84962 18.16469 18.45648 Alpha virt. eigenvalues -- 19.36696 Beta occ. eigenvalues -- -19.36509 -19.30419 -19.25439 -10.35198 -10.35184 Beta occ. eigenvalues -- -10.29857 -10.29176 -10.28020 -10.27706 -1.27990 Beta occ. eigenvalues -- -1.13301 -0.96533 -0.90785 -0.85553 -0.79929 Beta occ. eigenvalues -- -0.78062 -0.70949 -0.67269 -0.60647 -0.60080 Beta occ. eigenvalues -- -0.57391 -0.56728 -0.55472 -0.53950 -0.52053 Beta occ. eigenvalues -- -0.49791 -0.47813 -0.46890 -0.46782 -0.45730 Beta occ. eigenvalues -- -0.44296 -0.43239 -0.42627 -0.40564 -0.36412 Beta occ. eigenvalues -- -0.34827 Beta virt. eigenvalues -- -0.03139 0.02716 0.03216 0.03812 0.03984 Beta virt. eigenvalues -- 0.05107 0.05510 0.05595 0.05822 0.06324 Beta virt. eigenvalues -- 0.07737 0.07815 0.08034 0.08785 0.10093 Beta virt. eigenvalues -- 0.10748 0.11288 0.11523 0.11697 0.11832 Beta virt. eigenvalues -- 0.12392 0.12798 0.13081 0.13681 0.14186 Beta virt. eigenvalues -- 0.14319 0.14583 0.14788 0.15522 0.16146 Beta virt. eigenvalues -- 0.16403 0.17066 0.17507 0.18251 0.18454 Beta virt. eigenvalues -- 0.18965 0.20102 0.20269 0.20824 0.21221 Beta virt. eigenvalues -- 0.21602 0.22638 0.22997 0.23217 0.23497 Beta virt. eigenvalues -- 0.23720 0.24299 0.24542 0.25033 0.25276 Beta virt. eigenvalues -- 0.25697 0.26363 0.26995 0.27620 0.28529 Beta virt. eigenvalues -- 0.28871 0.29028 0.29752 0.29856 0.30093 Beta virt. eigenvalues -- 0.30585 0.30893 0.31794 0.31858 0.32766 Beta virt. eigenvalues -- 0.33255 0.33743 0.34408 0.35002 0.35147 Beta virt. eigenvalues -- 0.35691 0.36315 0.36552 0.37260 0.37445 Beta virt. eigenvalues -- 0.37641 0.38056 0.38685 0.38902 0.39243 Beta virt. eigenvalues -- 0.39598 0.39900 0.40448 0.41269 0.41543 Beta virt. eigenvalues -- 0.41604 0.42304 0.42696 0.43211 0.43494 Beta virt. eigenvalues -- 0.43900 0.44135 0.44811 0.45002 0.46168 Beta virt. eigenvalues -- 0.46331 0.46535 0.47104 0.47775 0.48348 Beta virt. eigenvalues -- 0.48553 0.49064 0.49961 0.50325 0.50514 Beta virt. eigenvalues -- 0.50842 0.51743 0.51985 0.52377 0.52804 Beta virt. eigenvalues -- 0.53600 0.53808 0.54256 0.55182 0.55353 Beta virt. eigenvalues -- 0.55804 0.56398 0.56693 0.57878 0.58321 Beta virt. eigenvalues -- 0.58482 0.59141 0.59899 0.60617 0.60845 Beta virt. eigenvalues -- 0.61022 0.62108 0.62544 0.62781 0.63331 Beta virt. eigenvalues -- 0.64052 0.64419 0.65281 0.65593 0.66841 Beta virt. eigenvalues -- 0.68371 0.68529 0.69561 0.70251 0.71059 Beta virt. eigenvalues -- 0.71967 0.72675 0.73228 0.73720 0.74250 Beta virt. eigenvalues -- 0.75163 0.75541 0.76508 0.76796 0.76924 Beta virt. eigenvalues -- 0.77682 0.77724 0.78404 0.79321 0.80100 Beta virt. eigenvalues -- 0.80264 0.81238 0.81909 0.82582 0.83006 Beta virt. eigenvalues -- 0.83462 0.84150 0.84846 0.85311 0.85474 Beta virt. eigenvalues -- 0.86427 0.86656 0.87560 0.88470 0.88982 Beta virt. eigenvalues -- 0.89727 0.89875 0.90208 0.90814 0.90893 Beta virt. eigenvalues -- 0.91691 0.92616 0.93034 0.94142 0.94613 Beta virt. eigenvalues -- 0.95295 0.95678 0.95976 0.96721 0.96862 Beta virt. eigenvalues -- 0.97608 0.97649 0.98200 0.99156 0.99929 Beta virt. eigenvalues -- 1.00344 1.00614 1.01384 1.01795 1.02681 Beta virt. eigenvalues -- 1.03089 1.03977 1.04725 1.05396 1.07142 Beta virt. eigenvalues -- 1.07347 1.07763 1.07978 1.08379 1.09236 Beta virt. eigenvalues -- 1.10140 1.10479 1.11399 1.12048 1.12374 Beta virt. eigenvalues -- 1.12785 1.13028 1.14065 1.14658 1.15312 Beta virt. eigenvalues -- 1.15577 1.16749 1.17606 1.18481 1.18901 Beta virt. eigenvalues -- 1.19204 1.20487 1.20732 1.21088 1.21643 Beta virt. eigenvalues -- 1.22824 1.23291 1.23666 1.25228 1.26045 Beta virt. eigenvalues -- 1.27372 1.27535 1.28816 1.29838 1.29928 Beta virt. eigenvalues -- 1.31185 1.31265 1.32747 1.33248 1.33751 Beta virt. eigenvalues -- 1.34538 1.35507 1.36453 1.37286 1.37623 Beta virt. eigenvalues -- 1.38453 1.39271 1.40105 1.40850 1.41325 Beta virt. eigenvalues -- 1.42415 1.43127 1.43549 1.44382 1.45048 Beta virt. eigenvalues -- 1.46155 1.46404 1.47216 1.47989 1.48799 Beta virt. eigenvalues -- 1.50194 1.50311 1.51434 1.52176 1.52465 Beta virt. eigenvalues -- 1.52653 1.53427 1.54376 1.54911 1.56303 Beta virt. eigenvalues -- 1.57098 1.57556 1.57851 1.58289 1.59125 Beta virt. eigenvalues -- 1.59413 1.60005 1.60610 1.61371 1.62083 Beta virt. eigenvalues -- 1.62541 1.62825 1.64247 1.64342 1.65122 Beta virt. eigenvalues -- 1.66072 1.66228 1.67123 1.67911 1.68491 Beta virt. eigenvalues -- 1.69256 1.69943 1.70087 1.70703 1.71835 Beta virt. eigenvalues -- 1.72774 1.73547 1.74273 1.74923 1.75260 Beta virt. eigenvalues -- 1.76106 1.76636 1.76717 1.78633 1.79364 Beta virt. eigenvalues -- 1.80095 1.80973 1.82270 1.82773 1.83735 Beta virt. eigenvalues -- 1.84300 1.84636 1.85719 1.87623 1.87849 Beta virt. eigenvalues -- 1.88127 1.89062 1.89520 1.90563 1.91132 Beta virt. eigenvalues -- 1.92033 1.93275 1.93788 1.94714 1.95307 Beta virt. eigenvalues -- 1.96695 1.97185 1.98318 1.98739 2.00268 Beta virt. eigenvalues -- 2.02247 2.02889 2.03759 2.03914 2.05080 Beta virt. eigenvalues -- 2.06253 2.06684 2.07918 2.08366 2.08900 Beta virt. eigenvalues -- 2.09353 2.10545 2.11330 2.12694 2.13344 Beta virt. eigenvalues -- 2.13705 2.14521 2.15393 2.16211 2.18138 Beta virt. eigenvalues -- 2.18666 2.19202 2.20150 2.20894 2.21835 Beta virt. eigenvalues -- 2.22569 2.23649 2.24434 2.25928 2.27486 Beta virt. eigenvalues -- 2.28744 2.29870 2.30750 2.32024 2.32324 Beta virt. eigenvalues -- 2.34001 2.35481 2.36596 2.37622 2.38869 Beta virt. eigenvalues -- 2.39156 2.40431 2.40618 2.41881 2.44614 Beta virt. eigenvalues -- 2.45234 2.47363 2.48186 2.50164 2.51237 Beta virt. eigenvalues -- 2.52320 2.53693 2.55130 2.57332 2.59105 Beta virt. eigenvalues -- 2.60746 2.62711 2.63917 2.64708 2.68610 Beta virt. eigenvalues -- 2.69341 2.71212 2.73442 2.74849 2.75717 Beta virt. eigenvalues -- 2.78522 2.80541 2.81414 2.83694 2.84988 Beta virt. eigenvalues -- 2.88472 2.89896 2.91342 2.93475 2.95083 Beta virt. eigenvalues -- 2.98150 3.00373 3.02879 3.03068 3.05029 Beta virt. eigenvalues -- 3.07365 3.09268 3.10610 3.12188 3.19215 Beta virt. eigenvalues -- 3.20642 3.20915 3.22409 3.24144 3.25722 Beta virt. eigenvalues -- 3.27774 3.29640 3.30328 3.32158 3.33893 Beta virt. eigenvalues -- 3.35058 3.36509 3.37571 3.40030 3.41623 Beta virt. eigenvalues -- 3.42644 3.43437 3.44858 3.46000 3.46846 Beta virt. eigenvalues -- 3.47432 3.49327 3.50559 3.51527 3.51971 Beta virt. eigenvalues -- 3.53512 3.54846 3.56236 3.57740 3.58005 Beta virt. eigenvalues -- 3.59008 3.59777 3.61084 3.62354 3.63220 Beta virt. eigenvalues -- 3.64143 3.64705 3.65271 3.66938 3.67882 Beta virt. eigenvalues -- 3.69055 3.69248 3.71082 3.72602 3.72903 Beta virt. eigenvalues -- 3.73830 3.74374 3.76672 3.76946 3.78327 Beta virt. eigenvalues -- 3.79388 3.79927 3.80883 3.82540 3.83646 Beta virt. eigenvalues -- 3.84178 3.86552 3.87122 3.87547 3.89244 Beta virt. eigenvalues -- 3.90531 3.92671 3.93308 3.94615 3.95015 Beta virt. eigenvalues -- 3.96160 3.97413 3.98228 3.99753 4.01198 Beta virt. eigenvalues -- 4.02260 4.04112 4.04869 4.05004 4.05902 Beta virt. eigenvalues -- 4.07940 4.08818 4.09819 4.10931 4.12659 Beta virt. eigenvalues -- 4.14019 4.14804 4.15866 4.16180 4.17747 Beta virt. eigenvalues -- 4.20713 4.21251 4.22992 4.24403 4.26447 Beta virt. eigenvalues -- 4.27738 4.28644 4.29015 4.31124 4.32726 Beta virt. eigenvalues -- 4.34674 4.35871 4.38119 4.39409 4.39859 Beta virt. eigenvalues -- 4.40651 4.41626 4.42526 4.43206 4.45347 Beta virt. eigenvalues -- 4.47647 4.48477 4.49446 4.50270 4.52278 Beta virt. eigenvalues -- 4.54419 4.54823 4.56872 4.58469 4.60396 Beta virt. eigenvalues -- 4.61156 4.61715 4.62450 4.63441 4.63993 Beta virt. eigenvalues -- 4.65630 4.67682 4.68315 4.69843 4.70737 Beta virt. eigenvalues -- 4.73932 4.74937 4.75493 4.76199 4.79773 Beta virt. eigenvalues -- 4.81415 4.83715 4.84870 4.86244 4.87812 Beta virt. eigenvalues -- 4.88097 4.89031 4.89658 4.92309 4.92965 Beta virt. eigenvalues -- 4.93727 4.96576 4.98841 5.00676 5.02090 Beta virt. eigenvalues -- 5.02777 5.03545 5.05757 5.07669 5.08175 Beta virt. eigenvalues -- 5.09365 5.10855 5.12187 5.14252 5.16327 Beta virt. eigenvalues -- 5.16887 5.17955 5.18261 5.19624 5.21334 Beta virt. eigenvalues -- 5.21995 5.24517 5.26678 5.27890 5.28594 Beta virt. eigenvalues -- 5.31053 5.31455 5.33204 5.34959 5.37483 Beta virt. eigenvalues -- 5.38670 5.39494 5.41584 5.42827 5.44162 Beta virt. eigenvalues -- 5.45366 5.46859 5.49578 5.50961 5.53681 Beta virt. eigenvalues -- 5.55038 5.57000 5.59648 5.60865 5.63529 Beta virt. eigenvalues -- 5.66731 5.66889 5.68541 5.73076 5.76362 Beta virt. eigenvalues -- 5.78657 5.80219 5.83275 5.87135 5.89347 Beta virt. eigenvalues -- 5.89575 5.92240 5.93153 5.94691 5.97779 Beta virt. eigenvalues -- 5.98802 6.02096 6.02657 6.05001 6.06841 Beta virt. eigenvalues -- 6.09284 6.14870 6.16857 6.21144 6.22009 Beta virt. eigenvalues -- 6.23597 6.24409 6.36306 6.40456 6.43765 Beta virt. eigenvalues -- 6.47378 6.50091 6.51760 6.58303 6.59007 Beta virt. eigenvalues -- 6.60644 6.62716 6.63262 6.65807 6.68222 Beta virt. eigenvalues -- 6.69141 6.71339 6.73316 6.78775 6.80161 Beta virt. eigenvalues -- 6.81829 6.83260 6.88862 6.98872 6.99644 Beta virt. eigenvalues -- 7.06509 7.06926 7.18544 7.18781 7.20332 Beta virt. eigenvalues -- 7.25517 7.26458 7.28955 7.35991 7.37843 Beta virt. eigenvalues -- 7.46177 7.55767 7.66887 7.77462 7.95894 Beta virt. eigenvalues -- 7.96560 8.28346 8.31967 13.19641 14.69420 Beta virt. eigenvalues -- 16.82486 17.39941 17.79569 17.84964 18.16471 Beta virt. eigenvalues -- 18.45641 19.36695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.361873 0.469360 0.022711 -0.001109 -0.060532 -0.016707 2 C 0.469360 6.905193 0.445519 0.433232 -0.341091 0.006628 3 H 0.022711 0.445519 0.366165 -0.010810 -0.040388 -0.020572 4 H -0.001109 0.433232 -0.010810 0.402697 0.007256 -0.005537 5 C -0.060532 -0.341091 -0.040388 0.007256 5.954922 -0.148800 6 C -0.016707 0.006628 -0.020572 -0.005537 -0.148800 6.265248 7 H -0.005664 -0.035012 -0.019652 -0.003269 -0.009756 0.253501 8 H -0.033020 -0.111234 -0.006323 -0.004496 -0.124862 0.343671 9 C 0.005005 -0.013880 0.004706 0.000977 0.058091 0.030763 10 H 0.003931 0.010548 0.000994 -0.000674 -0.050297 -0.056786 11 H 0.000265 0.001777 0.001357 0.000155 -0.014820 -0.009529 12 C 0.000934 -0.015193 0.002301 -0.000460 -0.081370 -0.008673 13 H 0.000377 0.001874 0.000409 -0.000093 -0.024234 -0.017720 14 H -0.000377 -0.000552 0.000146 0.000019 0.014083 0.022852 15 C -0.005249 -0.130066 -0.010266 -0.045589 -0.657028 -0.047813 16 H -0.004730 -0.041604 -0.003057 -0.000162 -0.064363 -0.009298 17 H 0.000066 0.015966 0.002002 -0.004253 -0.032149 -0.045136 18 H 0.000712 -0.029950 -0.003344 -0.014095 -0.102801 0.011652 19 O 0.005569 0.019660 -0.004010 -0.016453 -0.644559 0.112507 20 H 0.004210 -0.001354 -0.003202 0.009638 0.047950 -0.004537 21 O -0.000623 -0.004273 -0.000038 -0.000065 -0.004363 0.006123 22 O 0.000344 0.000310 0.000004 -0.000034 -0.004265 -0.009146 7 8 9 10 11 12 1 H -0.005664 -0.033020 0.005005 0.003931 0.000265 0.000934 2 C -0.035012 -0.111234 -0.013880 0.010548 0.001777 -0.015193 3 H -0.019652 -0.006323 0.004706 0.000994 0.001357 0.002301 4 H -0.003269 -0.004496 0.000977 -0.000674 0.000155 -0.000460 5 C -0.009756 -0.124862 0.058091 -0.050297 -0.014820 -0.081370 6 C 0.253501 0.343671 0.030763 -0.056786 -0.009529 -0.008673 7 H 0.580976 0.028290 -0.029583 -0.011399 -0.030850 -0.063043 8 H 0.028290 0.562924 -0.086046 -0.032334 0.002490 -0.000736 9 C -0.029583 -0.086046 5.953453 0.375819 0.455916 -0.253329 10 H -0.011399 -0.032334 0.375819 0.631402 -0.005911 -0.074329 11 H -0.030850 0.002490 0.455916 -0.005911 0.472154 -0.084602 12 C -0.063043 -0.000736 -0.253329 -0.074329 -0.084602 6.381544 13 H -0.028660 -0.005101 0.029346 0.064290 0.003969 0.326346 14 H 0.011160 0.007468 -0.110445 -0.101967 -0.021722 0.382270 15 C 0.013466 0.057007 -0.032243 -0.012704 -0.011385 -0.017597 16 H -0.000717 0.008353 -0.002292 -0.002248 -0.000904 0.004073 17 H 0.000958 0.004831 0.000277 -0.011590 -0.005063 -0.010945 18 H 0.005796 0.000370 0.004714 0.002162 0.000289 0.001128 19 O 0.006590 0.031250 0.009971 -0.004365 0.010538 0.006177 20 H -0.001988 -0.000808 0.003482 -0.003212 -0.001158 0.006106 21 O -0.017661 -0.041541 -0.023367 -0.011599 0.008866 0.048704 22 O 0.000275 0.008431 -0.018868 -0.004451 -0.003388 -0.111617 13 14 15 16 17 18 1 H 0.000377 -0.000377 -0.005249 -0.004730 0.000066 0.000712 2 C 0.001874 -0.000552 -0.130066 -0.041604 0.015966 -0.029950 3 H 0.000409 0.000146 -0.010266 -0.003057 0.002002 -0.003344 4 H -0.000093 0.000019 -0.045589 -0.000162 -0.004253 -0.014095 5 C -0.024234 0.014083 -0.657028 -0.064363 -0.032149 -0.102801 6 C -0.017720 0.022852 -0.047813 -0.009298 -0.045136 0.011652 7 H -0.028660 0.011160 0.013466 -0.000717 0.000958 0.005796 8 H -0.005101 0.007468 0.057007 0.008353 0.004831 0.000370 9 C 0.029346 -0.110445 -0.032243 -0.002292 0.000277 0.004714 10 H 0.064290 -0.101967 -0.012704 -0.002248 -0.011590 0.002162 11 H 0.003969 -0.021722 -0.011385 -0.000904 -0.005063 0.000289 12 C 0.326346 0.382270 -0.017597 0.004073 -0.010945 0.001128 13 H 0.597054 -0.211302 -0.000342 0.000418 -0.000913 -0.000213 14 H -0.211302 0.664521 0.000857 0.000074 0.000335 0.000168 15 C -0.000342 0.000857 6.890830 0.433845 0.392519 0.511012 16 H 0.000418 0.000074 0.433845 0.374692 -0.009596 0.005849 17 H -0.000913 0.000335 0.392519 -0.009596 0.415145 -0.013417 18 H -0.000213 0.000168 0.511012 0.005849 -0.013417 0.402065 19 O 0.000986 -0.000437 0.054400 0.002348 0.039313 0.001753 20 H -0.000230 0.000854 -0.025916 0.000904 -0.007420 0.000882 21 O 0.002114 0.014369 0.000019 0.000000 -0.000069 -0.000037 22 O 0.041703 0.033776 0.000057 0.000079 0.000191 -0.000055 19 20 21 22 1 H 0.005569 0.004210 -0.000623 0.000344 2 C 0.019660 -0.001354 -0.004273 0.000310 3 H -0.004010 -0.003202 -0.000038 0.000004 4 H -0.016453 0.009638 -0.000065 -0.000034 5 C -0.644559 0.047950 -0.004363 -0.004265 6 C 0.112507 -0.004537 0.006123 -0.009146 7 H 0.006590 -0.001988 -0.017661 0.000275 8 H 0.031250 -0.000808 -0.041541 0.008431 9 C 0.009971 0.003482 -0.023367 -0.018868 10 H -0.004365 -0.003212 -0.011599 -0.004451 11 H 0.010538 -0.001158 0.008866 -0.003388 12 C 0.006177 0.006106 0.048704 -0.111617 13 H 0.000986 -0.000230 0.002114 0.041703 14 H -0.000437 0.000854 0.014369 0.033776 15 C 0.054400 -0.025916 0.000019 0.000057 16 H 0.002348 0.000904 0.000000 0.000079 17 H 0.039313 -0.007420 -0.000069 0.000191 18 H 0.001753 0.000882 -0.000037 -0.000055 19 O 9.140465 0.121209 0.001438 0.000595 20 H 0.121209 0.732349 -0.001357 0.000339 21 O 0.001438 -0.001357 8.432614 -0.297327 22 O 0.000595 0.000339 -0.297327 8.767766 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000009 0.000201 0.000175 -0.000911 0.000740 0.000060 2 C 0.000201 -0.000990 -0.000460 0.000879 -0.000180 0.000117 3 H 0.000175 -0.000460 0.000603 -0.001308 0.001953 0.000356 4 H -0.000911 0.000879 -0.001308 0.003267 -0.002651 -0.000476 5 C 0.000740 -0.000180 0.001953 -0.002651 0.008257 -0.011616 6 C 0.000060 0.000117 0.000356 -0.000476 -0.011616 -0.003227 7 H 0.000485 -0.000617 0.000578 -0.000095 0.004786 0.008096 8 H 0.000453 -0.000546 -0.000593 0.000434 -0.012004 -0.007109 9 C -0.000758 0.001843 -0.001444 0.001593 0.009508 -0.001191 10 H -0.000209 -0.000046 -0.000161 0.000146 -0.003562 0.014185 11 H 0.000035 0.000033 -0.000202 0.000059 -0.003990 -0.001479 12 C -0.000031 0.000223 -0.000043 0.000081 0.002135 -0.008560 13 H -0.000075 -0.000062 0.000037 -0.000045 0.000105 0.004988 14 H 0.000071 0.000094 -0.000013 0.000022 -0.000225 -0.005965 15 C -0.000020 -0.000719 0.000362 -0.000775 0.003946 0.001911 16 H -0.000076 0.000088 0.000046 -0.000109 0.000086 0.000496 17 H 0.000099 0.000096 0.000117 -0.000006 -0.000936 -0.002065 18 H -0.000070 -0.000366 0.000044 -0.000393 0.001162 0.001354 19 O -0.000136 0.000419 -0.000344 0.000730 -0.001548 0.001479 20 H 0.000163 -0.000319 0.000186 -0.000428 0.001819 0.000608 21 O -0.000237 0.000322 0.000100 -0.000012 0.003493 0.010822 22 O 0.000009 -0.000050 -0.000024 -0.000001 -0.000515 -0.002901 7 8 9 10 11 12 1 H 0.000485 0.000453 -0.000758 -0.000209 0.000035 -0.000031 2 C -0.000617 -0.000546 0.001843 -0.000046 0.000033 0.000223 3 H 0.000578 -0.000593 -0.001444 -0.000161 -0.000202 -0.000043 4 H -0.000095 0.000434 0.001593 0.000146 0.000059 0.000081 5 C 0.004786 -0.012004 0.009508 -0.003562 -0.003990 0.002135 6 C 0.008096 -0.007109 -0.001191 0.014185 -0.001479 -0.008560 7 H -0.010442 -0.005364 0.002566 -0.000412 0.001345 0.001346 8 H -0.005364 0.028358 -0.006249 0.006039 0.006354 -0.001523 9 C 0.002566 -0.006249 0.054573 -0.012648 -0.005491 -0.026548 10 H -0.000412 0.006039 -0.012648 0.003776 0.007052 -0.014072 11 H 0.001345 0.006354 -0.005491 0.007052 0.023181 -0.020164 12 C 0.001346 -0.001523 -0.026548 -0.014072 -0.020164 0.019376 13 H -0.000599 0.004010 0.000942 -0.000541 0.004031 -0.011300 14 H -0.001064 -0.003017 -0.016641 0.001720 -0.009261 0.038851 15 C -0.000163 -0.000609 -0.002997 -0.001002 -0.000719 -0.001020 16 H 0.000392 0.000126 -0.001147 -0.000128 -0.000362 -0.000014 17 H -0.000264 -0.000641 0.002609 0.000115 -0.000875 0.000462 18 H 0.000171 0.000066 -0.001632 -0.000217 -0.000307 0.000011 19 O -0.000200 0.001516 -0.000826 0.000331 0.000155 -0.000171 20 H -0.000177 -0.001458 -0.000096 -0.000532 -0.000210 0.000231 21 O 0.000571 -0.013078 0.015410 0.000028 0.000054 0.001385 22 O 0.000468 0.003637 -0.003172 -0.000368 -0.000489 -0.001663 13 14 15 16 17 18 1 H -0.000075 0.000071 -0.000020 -0.000076 0.000099 -0.000070 2 C -0.000062 0.000094 -0.000719 0.000088 0.000096 -0.000366 3 H 0.000037 -0.000013 0.000362 0.000046 0.000117 0.000044 4 H -0.000045 0.000022 -0.000775 -0.000109 -0.000006 -0.000393 5 C 0.000105 -0.000225 0.003946 0.000086 -0.000936 0.001162 6 C 0.004988 -0.005965 0.001911 0.000496 -0.002065 0.001354 7 H -0.000599 -0.001064 -0.000163 0.000392 -0.000264 0.000171 8 H 0.004010 -0.003017 -0.000609 0.000126 -0.000641 0.000066 9 C 0.000942 -0.016641 -0.002997 -0.001147 0.002609 -0.001632 10 H -0.000541 0.001720 -0.001002 -0.000128 0.000115 -0.000217 11 H 0.004031 -0.009261 -0.000719 -0.000362 -0.000875 -0.000307 12 C -0.011300 0.038851 -0.001020 -0.000014 0.000462 0.000011 13 H 0.014184 -0.002325 0.000193 0.000008 0.000113 0.000041 14 H -0.002325 0.019459 -0.000145 -0.000008 -0.000091 -0.000022 15 C 0.000193 -0.000145 0.001737 0.000139 0.000501 0.000052 16 H 0.000008 -0.000008 0.000139 -0.000059 0.000479 0.000045 17 H 0.000113 -0.000091 0.000501 0.000479 -0.000221 0.000197 18 H 0.000041 -0.000022 0.000052 0.000045 0.000197 0.000170 19 O -0.000124 0.000111 -0.000867 -0.000128 0.000314 -0.000365 20 H 0.000067 -0.000081 0.000043 0.000029 0.000011 0.000116 21 O -0.010414 -0.020650 0.000196 -0.000012 0.000080 0.000013 22 O 0.004934 0.010125 -0.000006 0.000008 0.000011 0.000000 19 20 21 22 1 H -0.000136 0.000163 -0.000237 0.000009 2 C 0.000419 -0.000319 0.000322 -0.000050 3 H -0.000344 0.000186 0.000100 -0.000024 4 H 0.000730 -0.000428 -0.000012 -0.000001 5 C -0.001548 0.001819 0.003493 -0.000515 6 C 0.001479 0.000608 0.010822 -0.002901 7 H -0.000200 -0.000177 0.000571 0.000468 8 H 0.001516 -0.001458 -0.013078 0.003637 9 C -0.000826 -0.000096 0.015410 -0.003172 10 H 0.000331 -0.000532 0.000028 -0.000368 11 H 0.000155 -0.000210 0.000054 -0.000489 12 C -0.000171 0.000231 0.001385 -0.001663 13 H -0.000124 0.000067 -0.010414 0.004934 14 H 0.000111 -0.000081 -0.020650 0.010125 15 C -0.000867 0.000043 0.000196 -0.000006 16 H -0.000128 0.000029 -0.000012 0.000008 17 H 0.000314 0.000011 0.000080 0.000011 18 H -0.000365 0.000116 0.000013 0.000000 19 O 0.000744 -0.000813 -0.000306 0.000050 20 H -0.000813 0.000655 0.000312 -0.000023 21 O -0.000306 0.000312 0.455362 -0.157977 22 O 0.000050 -0.000023 -0.157977 0.856935 Mulliken charges and spin densities: 1 2 1 H 0.252654 -0.000024 2 C -1.585858 -0.000039 3 H 0.275349 -0.000033 4 H 0.253124 0.000002 5 C 2.323375 0.000762 6 C -0.652691 -0.000115 7 H 0.356243 0.001407 8 H 0.391417 -0.001197 9 C -0.362467 0.008204 10 H 0.294719 -0.000507 11 H 0.231555 -0.001249 12 C -0.437688 -0.021010 13 H 0.219921 0.008167 14 H 0.293848 0.010946 15 C -1.357815 0.000037 16 H 0.308337 -0.000100 17 H 0.268948 0.000105 18 H 0.215360 0.000071 19 O -0.894946 0.000021 20 H 0.123261 0.000101 21 O -0.111926 0.285463 22 O -0.404718 0.708988 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.804731 -0.000095 5 C 2.323375 0.000762 6 C 0.094969 0.000096 9 C 0.163807 0.006449 12 C 0.076081 -0.001898 15 C -0.565171 0.000113 19 O -0.771686 0.000122 21 O -0.111926 0.285463 22 O -0.404718 0.708988 Electronic spatial extent (au): = 1788.6994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8770 Y= 1.0821 Z= -1.5460 Tot= 2.6616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1557 YY= -53.0598 ZZ= -57.1064 XY= 6.2689 XZ= 2.4678 YZ= -1.4733 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7150 YY= 6.3808 ZZ= 2.3342 XY= 6.2689 XZ= 2.4678 YZ= -1.4733 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.9002 YYY= -6.1162 ZZZ= 1.1325 XYY= 3.4435 XXY= 15.3616 XXZ= -3.8731 XZZ= 11.8397 YZZ= -3.6021 YYZ= 6.3451 XYZ= 2.8674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1885.8107 YYYY= -329.1323 ZZZZ= -211.5869 XXXY= 44.8811 XXXZ= 8.9040 YYYX= 2.2371 YYYZ= -8.8227 ZZZX= 3.2267 ZZZY= -11.3355 XXYY= -345.5356 XXZZ= -330.8913 YYZZ= -86.4006 XXYZ= 3.1322 YYXZ= -8.8948 ZZXY= -0.4583 N-N= 4.838030411039D+02 E-N=-2.047676742914D+03 KE= 4.593189102517D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00094 -0.00034 -0.00031 2 C(13) -0.00001 -0.01222 -0.00436 -0.00408 3 H(1) 0.00000 0.00291 0.00104 0.00097 4 H(1) 0.00000 -0.00848 -0.00303 -0.00283 5 C(13) -0.00002 -0.02163 -0.00772 -0.00721 6 C(13) -0.00004 -0.04065 -0.01451 -0.01356 7 H(1) 0.00006 0.27868 0.09944 0.09296 8 H(1) 0.00018 0.78270 0.27929 0.26108 9 C(13) -0.00090 -1.01503 -0.36219 -0.33858 10 H(1) -0.00013 -0.56416 -0.20131 -0.18818 11 H(1) -0.00040 -1.79339 -0.63993 -0.59821 12 C(13) -0.01071 -12.04524 -4.29804 -4.01786 13 H(1) 0.00447 19.99016 7.13299 6.66800 14 H(1) 0.00564 25.22065 8.99935 8.41270 15 C(13) 0.00004 0.04404 0.01571 0.01469 16 H(1) 0.00000 -0.00077 -0.00027 -0.00026 17 H(1) 0.00000 -0.01789 -0.00638 -0.00597 18 H(1) 0.00001 0.02963 0.01057 0.00988 19 O(17) 0.00001 -0.00304 -0.00108 -0.00101 20 H(1) 0.00000 -0.00137 -0.00049 -0.00046 21 O(17) 0.03934 -23.84618 -8.50891 -7.95423 22 O(17) 0.03963 -24.02308 -8.57203 -8.01324 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001423 -0.000612 -0.000811 2 Atom 0.001393 -0.000710 -0.000683 3 Atom 0.001075 -0.000623 -0.000452 4 Atom 0.000898 -0.000443 -0.000454 5 Atom 0.002403 -0.001220 -0.001182 6 Atom 0.005504 -0.002332 -0.003171 7 Atom 0.003010 -0.002189 -0.000821 8 Atom 0.008907 -0.004239 -0.004667 9 Atom 0.004115 -0.000378 -0.003737 10 Atom 0.004576 -0.001503 -0.003073 11 Atom 0.001605 0.000650 -0.002255 12 Atom 0.000100 0.009426 -0.009526 13 Atom -0.002309 0.001492 0.000817 14 Atom -0.006367 0.015836 -0.009469 15 Atom 0.001177 -0.000462 -0.000715 16 Atom 0.000921 -0.000389 -0.000532 17 Atom 0.001013 -0.000285 -0.000728 18 Atom 0.000795 -0.000357 -0.000439 19 Atom 0.001837 -0.001083 -0.000753 20 Atom 0.002047 -0.001177 -0.000870 21 Atom -0.528743 -0.144072 0.672815 22 Atom -0.943534 -0.292945 1.236479 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000725 0.000280 0.000099 2 Atom 0.000242 0.000291 0.000028 3 Atom 0.000134 0.000544 0.000048 4 Atom 0.000149 0.000073 0.000010 5 Atom -0.000372 -0.000009 0.000035 6 Atom -0.002476 0.002058 -0.001124 7 Atom -0.001032 0.002505 -0.000527 8 Atom 0.002334 0.002251 0.000535 9 Atom -0.006336 0.000225 -0.000045 10 Atom -0.004945 -0.003294 0.002081 11 Atom -0.003545 0.000463 -0.000249 12 Atom -0.012637 0.002720 -0.008388 13 Atom -0.008288 0.007331 -0.011524 14 Atom -0.006748 -0.000623 -0.001135 15 Atom -0.000701 0.000061 -0.000021 16 Atom -0.000593 0.000343 -0.000140 17 Atom -0.000890 -0.000117 0.000069 18 Atom -0.000314 -0.000022 0.000005 19 Atom -0.000112 -0.000836 0.000072 20 Atom 0.000556 -0.001098 -0.000175 21 Atom 0.433735 0.707508 0.966565 22 Atom 0.843863 1.266192 1.802121 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.456 -0.163 -0.152 0.1156 -0.6524 0.7490 1 H(1) Bbb -0.0008 -0.446 -0.159 -0.149 -0.3037 0.6947 0.6520 Bcc 0.0017 0.902 0.322 0.301 0.9457 0.3028 0.1178 Baa -0.0007 -0.099 -0.035 -0.033 -0.1454 0.9498 0.2770 2 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 -0.0973 -0.2924 0.9513 Bcc 0.0015 0.196 0.070 0.065 0.9846 0.1113 0.1349 Baa -0.0006 -0.339 -0.121 -0.113 0.0588 0.9104 -0.4096 3 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 -0.3073 0.4069 0.8602 Bcc 0.0013 0.672 0.240 0.224 0.9498 0.0753 0.3037 Baa -0.0005 -0.246 -0.088 -0.082 -0.0654 0.8507 -0.5215 4 H(1) Bbb -0.0005 -0.244 -0.087 -0.081 -0.1025 0.5141 0.8515 Bcc 0.0009 0.490 0.175 0.163 0.9926 0.1092 0.0536 Baa -0.0013 -0.171 -0.061 -0.057 0.0933 0.9302 -0.3551 5 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 0.0391 0.3529 0.9348 Bcc 0.0024 0.327 0.117 0.109 0.9949 -0.1011 -0.0034 Baa -0.0040 -0.532 -0.190 -0.178 -0.0533 0.5098 0.8586 6 C(13) Bbb -0.0028 -0.373 -0.133 -0.125 0.3571 0.8127 -0.4604 Bcc 0.0067 0.906 0.323 0.302 0.9325 -0.2821 0.2254 Baa -0.0024 -1.276 -0.455 -0.426 0.1343 0.9842 0.1157 7 H(1) Bbb -0.0021 -1.098 -0.392 -0.366 -0.4497 -0.0435 0.8921 Bcc 0.0044 2.374 0.847 0.792 0.8830 -0.1719 0.4368 Baa -0.0051 -2.713 -0.968 -0.905 -0.0965 -0.3281 0.9397 8 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 -0.2111 0.9294 0.3028 Bcc 0.0097 5.165 1.843 1.723 0.9727 0.1692 0.1589 Baa -0.0049 -0.652 -0.233 -0.218 0.5761 0.8132 -0.0826 9 C(13) Bbb -0.0037 -0.501 -0.179 -0.167 0.0338 0.0773 0.9964 Bcc 0.0086 1.153 0.412 0.385 0.8167 -0.5768 0.0170 Baa -0.0045 -2.412 -0.861 -0.805 -0.0860 -0.6571 0.7489 10 H(1) Bbb -0.0041 -2.194 -0.783 -0.732 0.5574 0.5913 0.5828 Bcc 0.0086 4.607 1.644 1.537 0.8258 -0.4676 -0.3155 Baa -0.0025 -1.340 -0.478 -0.447 0.6060 0.6425 -0.4689 11 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 0.2605 0.3967 0.8802 Bcc 0.0047 2.530 0.903 0.844 0.7516 -0.6556 0.0731 Baa -0.0132 -1.777 -0.634 -0.593 0.2636 0.4607 0.8475 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 0.8055 0.3782 -0.4561 Bcc 0.0206 2.766 0.987 0.923 -0.5307 0.8030 -0.2714 Baa -0.0105 -5.584 -1.993 -1.863 0.1754 0.7435 0.6454 13 H(1) Bbb -0.0081 -4.310 -1.538 -1.438 0.8659 0.1954 -0.4605 Bcc 0.0185 9.895 3.531 3.301 -0.4684 0.6396 -0.6095 Baa -0.0100 -5.323 -1.899 -1.776 0.4407 0.1541 0.8844 14 H(1) Bbb -0.0078 -4.151 -1.481 -1.385 0.8566 0.2224 -0.4656 Bcc 0.0178 9.474 3.381 3.160 -0.2684 0.9627 -0.0340 Baa -0.0007 -0.097 -0.035 -0.032 0.3400 0.8948 -0.2893 15 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 0.0734 0.2814 0.9568 Bcc 0.0014 0.193 0.069 0.064 0.9376 -0.3465 0.0300 Baa -0.0006 -0.332 -0.118 -0.111 0.2084 0.8356 0.5083 16 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.3514 -0.4211 0.8362 Bcc 0.0012 0.655 0.234 0.219 0.9127 -0.3529 0.2059 Baa -0.0007 -0.398 -0.142 -0.133 -0.2924 -0.6678 0.6845 17 H(1) Bbb -0.0007 -0.389 -0.139 -0.130 0.3509 0.5910 0.7264 Bcc 0.0015 0.787 0.281 0.262 0.8896 -0.4526 -0.0615 Baa -0.0004 -0.234 -0.084 -0.078 0.0563 0.1532 0.9866 18 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 0.2412 0.9568 -0.1623 Bcc 0.0009 0.467 0.167 0.156 0.9688 -0.2471 -0.0169 Baa -0.0011 0.080 0.028 0.027 -0.0604 0.9393 -0.3377 19 O(17) Bbb -0.0010 0.071 0.025 0.024 0.2793 0.3407 0.8977 Bcc 0.0021 -0.151 -0.054 -0.050 0.9583 -0.0401 -0.2829 Baa -0.0013 -0.679 -0.242 -0.226 -0.2337 0.9452 -0.2281 20 H(1) Bbb -0.0012 -0.658 -0.235 -0.220 0.2599 0.2868 0.9221 Bcc 0.0025 1.337 0.477 0.446 0.9369 0.1563 -0.3127 Baa -0.8575 62.049 22.141 20.697 0.8734 0.1114 -0.4741 21 O(17) Bbb -0.7745 56.046 19.999 18.695 -0.3298 0.8516 -0.4075 Bcc 1.6321 -118.095 -42.139 -39.392 0.3584 0.5123 0.7805 Baa -1.5290 110.635 39.477 36.904 0.9285 -0.2822 -0.2412 22 O(17) Bbb -1.4854 107.485 38.353 35.853 0.0952 0.8091 -0.5800 Bcc 3.0144 -218.120 -77.831 -72.757 0.3588 0.5155 0.7781 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M018\\0,2\H,-2.0211679 174,-2.2111785357,-0.544060186\C,-2.5071200838,-1.2445247806,-0.695138 0678\H,-2.5675362039,-1.0656421269,-1.7692651364\H,-3.518629702,-1.300 7234567,-0.2941822498\C,-1.727964694,-0.13302229,0.0031546734\C,-0.283 1327025,-0.114986553,-0.5187065162\H,-0.3011293409,0.0157410547,-1.604 3567937\H,0.1503484477,-1.1025034982,-0.3354431389\C,0.6086589637,0.94 8867299,0.1113599364\H,0.5071488638,0.9229143817,1.1973397581\H,0.2989 482657,1.9448751817,-0.2096967057\C,2.06527591,0.7966010215,-0.2604489 733\H,2.2175450788,0.7053023583,-1.3364322053\H,2.676401895,1.61339705 01,0.1224452772\C,-2.42348797,1.206147575,-0.1952385291\H,-2.402256408 6,1.4976422911,-1.2457169244\H,-1.9425760778,1.9844479513,0.3951248733 \H,-3.4621692254,1.1370120831,0.1256313349\O,-1.7324243291,-0.35471757 83,1.4135875126\H,-1.3672280698,-1.2236022248,1.589119422\O,2.55791367 14,-0.4238197163,0.3460484397\O,3.7755616292,-0.690720487,-0.023444800 8\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0460814\S2=0.75456\S2-1= 0.\S2A=0.750014\RMSD=3.422e-09\RMSF=3.039e-05\Dipole=-0.7337344,0.4080 381,-0.6258675\Quadrupole=-6.5159854,4.6900292,1.8259562,4.7086487,1.6 375174,-1.1364788\PG=C01 [X(C6H13O3)]\\@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 4 days 4 hours 38 minutes 4.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 17:05:29 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r018-avtz.chk" ---- M018 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0211679174,-2.2111785357,-0.544060186 C,0,-2.5071200838,-1.2445247806,-0.6951380678 H,0,-2.5675362039,-1.0656421269,-1.7692651364 H,0,-3.518629702,-1.3007234567,-0.2941822498 C,0,-1.727964694,-0.13302229,0.0031546734 C,0,-0.2831327025,-0.114986553,-0.5187065162 H,0,-0.3011293409,0.0157410547,-1.6043567937 H,0,0.1503484477,-1.1025034982,-0.3354431389 C,0,0.6086589637,0.948867299,0.1113599364 H,0,0.5071488638,0.9229143817,1.1973397581 H,0,0.2989482657,1.9448751817,-0.2096967057 C,0,2.06527591,0.7966010215,-0.2604489733 H,0,2.2175450788,0.7053023583,-1.3364322053 H,0,2.676401895,1.6133970501,0.1224452772 C,0,-2.42348797,1.206147575,-0.1952385291 H,0,-2.4022564086,1.4976422911,-1.2457169244 H,0,-1.9425760778,1.9844479513,0.3951248733 H,0,-3.4621692254,1.1370120831,0.1256313349 O,0,-1.7324243291,-0.3547175783,1.4135875126 H,0,-1.3672280698,-1.2236022248,1.589119422 O,0,2.5579136714,-0.4238197163,0.3460484397 O,0,3.7755616292,-0.690720487,-0.0234448008 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5265 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5363 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.522 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4278 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5245 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.511 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4491 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9587 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.8177 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4482 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7319 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6315 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0627 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0651 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4628 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3525 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.7091 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0345 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8968 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.3054 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.8525 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7681 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7053 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.3038 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.663 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2031 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8988 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.4437 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.0727 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7461 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.4038 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.0467 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.6947 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.2512 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.0351 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.3394 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1557 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.0721 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.6037 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8807 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9683 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8243 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6216 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8667 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6874 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.859 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.1028 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.1529 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.5617 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.6573 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.0871 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.6783 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.0017 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.2539 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.3373 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 57.2164 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.6764 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.5211 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -65.533 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 179.5742 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 57.7294 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.7666 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.8738 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -58.9709 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.8889 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.2898 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.0818 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.3547 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.4666 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.3254 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.7878 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.9664 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.2415 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 56.6865 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -63.7148 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 175.4412 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 48.3095 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -69.2037 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 170.8726 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 171.1367 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 53.6234 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -66.3003 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -72.7509 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 169.7359 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 49.8122 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 50.8628 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 174.8452 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -67.328 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 173.7012 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -62.3164 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 55.5104 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.9884 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 52.994 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 170.8207 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 174.316 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 52.6367 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -64.5805 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 -2.021168 -2.211179 -0.544060 2 6 0 -2.507120 -1.244525 -0.695138 3 1 0 -2.567536 -1.065642 -1.769265 4 1 0 -3.518630 -1.300723 -0.294182 5 6 0 -1.727965 -0.133022 0.003155 6 6 0 -0.283133 -0.114987 -0.518707 7 1 0 -0.301129 0.015741 -1.604357 8 1 0 0.150348 -1.102503 -0.335443 9 6 0 0.608659 0.948867 0.111360 10 1 0 0.507149 0.922914 1.197340 11 1 0 0.298948 1.944875 -0.209697 12 6 0 2.065276 0.796601 -0.260449 13 1 0 2.217545 0.705302 -1.336432 14 1 0 2.676402 1.613397 0.122445 15 6 0 -2.423488 1.206148 -0.195239 16 1 0 -2.402256 1.497642 -1.245717 17 1 0 -1.942576 1.984448 0.395125 18 1 0 -3.462169 1.137012 0.125631 19 8 0 -1.732424 -0.354718 1.413588 20 1 0 -1.367228 -1.223602 1.589119 21 8 0 2.557914 -0.423820 0.346048 22 8 0 3.775562 -0.690720 -0.023445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092426 0.000000 3 H 1.764058 1.090595 0.000000 4 H 1.770243 1.089530 1.770794 0.000000 5 C 2.168904 1.526478 2.171666 2.158336 0.000000 6 C 2.723129 2.500621 2.772389 3.453234 1.536296 7 H 3.006981 2.698397 2.516582 3.715097 2.154549 8 H 2.447073 2.685459 3.073126 3.674560 2.140701 9 C 4.163106 3.894803 4.205141 4.718012 2.577208 10 H 4.387186 4.167143 4.712620 4.834883 2.745326 11 H 4.771532 4.275739 4.439842 5.011482 2.910557 12 C 5.081948 5.026127 5.216074 5.964890 3.914379 13 H 5.205805 5.151266 5.120605 6.165560 4.250215 14 H 6.094159 5.975371 6.185039 6.858870 4.739478 15 C 3.458563 2.502536 2.767551 2.737431 1.522001 16 H 3.793798 2.798859 2.621421 3.159519 2.161809 17 H 4.300178 3.454511 3.791861 3.708293 2.164112 18 H 3.706124 2.693975 3.040179 2.474265 2.153010 19 O 2.713338 2.416327 3.366508 2.646117 1.427757 20 H 2.439959 2.552964 3.569935 2.860298 1.958259 21 O 4.995491 5.235665 5.581821 6.172782 4.309396 22 O 6.015389 6.342709 6.589639 7.324659 5.531775 6 7 8 9 10 6 C 0.000000 7 H 1.093641 0.000000 8 H 1.093929 1.750556 0.000000 9 C 1.524487 2.154559 2.148908 0.000000 10 H 2.155597 3.053814 2.564965 1.091022 0.000000 11 H 2.162715 2.454940 3.053590 1.091343 1.751429 12 C 2.532333 2.831202 2.697994 1.511013 2.137490 13 H 2.755892 2.625071 2.922917 2.178059 3.064769 14 H 3.486722 3.794739 3.737208 2.171931 2.517503 15 C 2.535971 2.811955 3.460370 3.058449 3.257012 16 H 2.760399 2.596033 3.755682 3.347898 3.842327 17 H 2.827802 3.250859 3.800438 2.767987 2.787751 18 H 3.476916 3.773895 4.275313 4.075199 4.117024 19 O 2.427278 3.360630 2.676402 2.979228 2.587430 20 H 2.616720 3.587594 2.453904 3.287480 2.876511 21 O 2.985753 3.488756 2.592569 2.395609 2.596926 22 O 4.129135 4.429196 3.661841 3.568710 3.844041 11 12 13 14 15 11 H 0.000000 12 C 2.107373 0.000000 13 H 2.546976 1.090533 0.000000 14 H 2.423320 1.089605 1.778626 0.000000 15 C 2.820919 4.507880 4.805451 5.125978 0.000000 16 H 2.927433 4.628289 4.688134 5.260992 1.090378 17 H 2.322026 4.231269 4.684134 4.641874 1.088833 18 H 3.861488 5.551359 5.880745 6.157029 1.089310 19 O 3.471261 4.307024 4.928337 4.997827 2.345675 20 H 4.006386 4.391379 5.012995 5.152731 3.194261 21 O 3.320014 1.449123 2.054631 2.052874 5.269170 22 O 4.366680 2.278897 2.469865 2.557028 6.485047 16 17 18 19 20 16 H 0.000000 17 H 1.772187 0.000000 18 H 1.770329 1.760664 0.000000 19 O 3.309352 2.559907 2.622233 0.000000 20 H 4.063589 3.471057 3.478948 0.958718 0.000000 21 O 5.552389 5.104564 6.223036 4.421698 4.194236 22 O 6.666957 6.326834 7.466430 5.702269 5.415959 21 22 21 O 0.000000 22 O 1.300165 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.020502 -2.192434 -0.597262 2 6 0 -2.506762 -1.221615 -0.717490 3 1 0 -2.575869 -1.013007 -1.785715 4 1 0 -3.514982 -1.288164 -0.309887 5 6 0 -1.720811 -0.130444 0.004841 6 6 0 -0.280318 -0.099008 -0.528259 7 1 0 -0.307148 0.061751 -1.609687 8 1 0 0.153719 -1.091536 -0.376003 9 6 0 0.617656 0.946340 0.123622 10 1 0 0.525086 0.890393 1.209269 11 1 0 0.306257 1.951082 -0.167159 12 6 0 2.071010 0.803375 -0.264302 13 1 0 2.214308 0.741801 -1.343624 14 1 0 2.686053 1.608809 0.135992 15 6 0 -2.416671 1.214211 -0.150633 16 1 0 -2.403830 1.534673 -1.192777 17 1 0 -1.930161 1.975513 0.457055 18 1 0 -3.452734 1.136968 0.176783 19 8 0 -1.713843 -0.391115 1.408583 20 1 0 -1.348040 -1.264792 1.556960 21 8 0 2.567471 -0.433733 0.304073 22 8 0 3.781774 -0.691180 -0.082732 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3473435 0.6870559 0.6556075 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.8173890065 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.8030411039 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.65D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r018-avtz.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) = -462.046081416 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12931059D+03 **** Warning!!: The largest beta MO coefficient is 0.13683540D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.92D+01 1.30D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.39D+00 3.40D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.14D-01 1.78D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.39D-02 1.36D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.82D-04 1.07D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.77D-06 1.11D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.84D-08 1.10D-05. 36 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.73D-10 1.33D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.87D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 6.79D-14 1.67D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.39D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.55D-15 Solved reduced A of dimension 507 with 69 vectors. Isotropic polarizability for W= 0.000000 90.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37399 -19.32097 -19.25439 -10.35184 -10.35161 Alpha occ. eigenvalues -- -10.29856 -10.29177 -10.28020 -10.27706 -1.30826 Alpha occ. eigenvalues -- -1.13301 -0.99178 -0.91210 -0.86346 -0.79931 Alpha occ. eigenvalues -- -0.78685 -0.71288 -0.67305 -0.62280 -0.62019 Alpha occ. eigenvalues -- -0.58182 -0.57961 -0.56172 -0.54484 -0.52416 Alpha occ. eigenvalues -- -0.51125 -0.49405 -0.47581 -0.46911 -0.45808 Alpha occ. eigenvalues -- -0.45131 -0.43295 -0.43090 -0.40639 -0.36894 Alpha occ. eigenvalues -- -0.36531 -0.36231 Alpha virt. eigenvalues -- 0.02698 0.03183 0.03767 0.03956 0.05052 Alpha virt. eigenvalues -- 0.05489 0.05555 0.05776 0.06295 0.07671 Alpha virt. eigenvalues -- 0.07799 0.08008 0.08721 0.10075 0.10734 Alpha virt. eigenvalues -- 0.11241 0.11500 0.11683 0.11779 0.12331 Alpha virt. eigenvalues -- 0.12718 0.13070 0.13609 0.14051 0.14273 Alpha virt. eigenvalues -- 0.14445 0.14749 0.15474 0.16067 0.16280 Alpha virt. eigenvalues -- 0.17028 0.17457 0.18205 0.18305 0.18901 Alpha virt. eigenvalues -- 0.19969 0.20214 0.20644 0.21062 0.21557 Alpha virt. eigenvalues -- 0.22440 0.22903 0.23102 0.23196 0.23647 Alpha virt. eigenvalues -- 0.24169 0.24326 0.24890 0.25051 0.25575 Alpha virt. eigenvalues -- 0.26019 0.26723 0.27586 0.28496 0.28864 Alpha virt. eigenvalues -- 0.28945 0.29715 0.29792 0.30021 0.30537 Alpha virt. eigenvalues -- 0.30821 0.31738 0.31789 0.32739 0.33221 Alpha virt. eigenvalues -- 0.33705 0.34388 0.34984 0.35105 0.35569 Alpha virt. eigenvalues -- 0.36242 0.36523 0.37234 0.37416 0.37623 Alpha virt. eigenvalues -- 0.38012 0.38663 0.38886 0.39231 0.39564 Alpha virt. eigenvalues -- 0.39858 0.40441 0.41220 0.41482 0.41549 Alpha virt. eigenvalues -- 0.42278 0.42676 0.43147 0.43421 0.43867 Alpha virt. eigenvalues -- 0.44101 0.44786 0.44985 0.46111 0.46313 Alpha virt. eigenvalues -- 0.46481 0.47080 0.47718 0.48322 0.48541 Alpha virt. eigenvalues -- 0.49020 0.49898 0.50294 0.50495 0.50792 Alpha virt. eigenvalues -- 0.51674 0.51977 0.52350 0.52760 0.53561 Alpha virt. eigenvalues -- 0.53761 0.54222 0.55161 0.55333 0.55778 Alpha virt. eigenvalues -- 0.56311 0.56636 0.57824 0.58292 0.58456 Alpha virt. eigenvalues -- 0.59054 0.59883 0.60585 0.60816 0.60942 Alpha virt. eigenvalues -- 0.62058 0.62519 0.62732 0.63311 0.64009 Alpha virt. eigenvalues -- 0.64347 0.65214 0.65496 0.66797 0.68342 Alpha virt. eigenvalues -- 0.68448 0.69550 0.70140 0.70953 0.71950 Alpha virt. eigenvalues -- 0.72502 0.73025 0.73703 0.74170 0.75109 Alpha virt. eigenvalues -- 0.75506 0.76296 0.76730 0.76893 0.77437 Alpha virt. eigenvalues -- 0.77683 0.78239 0.79227 0.80028 0.80161 Alpha virt. eigenvalues -- 0.81164 0.81846 0.82511 0.82790 0.83424 Alpha virt. eigenvalues -- 0.84072 0.84816 0.85248 0.85471 0.86394 Alpha virt. eigenvalues -- 0.86609 0.87517 0.88423 0.88957 0.89666 Alpha virt. eigenvalues -- 0.89821 0.90094 0.90697 0.90832 0.91653 Alpha virt. eigenvalues -- 0.92519 0.92947 0.93914 0.94586 0.95253 Alpha virt. eigenvalues -- 0.95611 0.95910 0.96680 0.96843 0.97545 Alpha virt. eigenvalues -- 0.97569 0.98146 0.99123 0.99862 1.00308 Alpha virt. eigenvalues -- 1.00496 1.01186 1.01770 1.02672 1.02981 Alpha virt. eigenvalues -- 1.03900 1.04574 1.05305 1.07093 1.07311 Alpha virt. eigenvalues -- 1.07682 1.07833 1.08307 1.09094 1.10067 Alpha virt. eigenvalues -- 1.10446 1.11339 1.11829 1.12219 1.12688 Alpha virt. eigenvalues -- 1.12969 1.14043 1.14575 1.15254 1.15510 Alpha virt. eigenvalues -- 1.16730 1.17536 1.18465 1.18881 1.19188 Alpha virt. eigenvalues -- 1.20380 1.20713 1.21048 1.21600 1.22796 Alpha virt. eigenvalues -- 1.23188 1.23659 1.25192 1.26026 1.27293 Alpha virt. eigenvalues -- 1.27503 1.28790 1.29596 1.29895 1.31114 Alpha virt. eigenvalues -- 1.31236 1.32696 1.33207 1.33696 1.34298 Alpha virt. eigenvalues -- 1.35446 1.36381 1.37240 1.37471 1.38416 Alpha virt. eigenvalues -- 1.39245 1.40080 1.40687 1.41183 1.42354 Alpha virt. eigenvalues -- 1.42994 1.43435 1.44256 1.45005 1.46133 Alpha virt. eigenvalues -- 1.46353 1.47010 1.47919 1.48762 1.50109 Alpha virt. eigenvalues -- 1.50284 1.51406 1.52158 1.52384 1.52625 Alpha virt. eigenvalues -- 1.53377 1.54339 1.54872 1.56256 1.57035 Alpha virt. eigenvalues -- 1.57520 1.57821 1.58254 1.59109 1.59391 Alpha virt. eigenvalues -- 1.59934 1.60534 1.61322 1.62054 1.62491 Alpha virt. eigenvalues -- 1.62784 1.64214 1.64224 1.65067 1.65968 Alpha virt. eigenvalues -- 1.66185 1.67054 1.67893 1.68427 1.69210 Alpha virt. eigenvalues -- 1.69903 1.70005 1.70690 1.71755 1.72699 Alpha virt. eigenvalues -- 1.73477 1.74253 1.74867 1.75185 1.76051 Alpha virt. eigenvalues -- 1.76601 1.76685 1.78589 1.79332 1.80069 Alpha virt. eigenvalues -- 1.80878 1.82225 1.82708 1.83632 1.84253 Alpha virt. eigenvalues -- 1.84589 1.85682 1.87532 1.87766 1.88049 Alpha virt. eigenvalues -- 1.88959 1.89439 1.90541 1.91079 1.91816 Alpha virt. eigenvalues -- 1.93202 1.93679 1.94536 1.95244 1.96643 Alpha virt. eigenvalues -- 1.96943 1.98205 1.98647 2.00088 2.02195 Alpha virt. eigenvalues -- 2.02826 2.03253 2.03815 2.04982 2.06167 Alpha virt. eigenvalues -- 2.06511 2.07682 2.07974 2.08476 2.08977 Alpha virt. eigenvalues -- 2.10087 2.11068 2.12248 2.12934 2.13168 Alpha virt. eigenvalues -- 2.14074 2.14959 2.16089 2.17874 2.18367 Alpha virt. eigenvalues -- 2.18974 2.19921 2.20188 2.21699 2.21906 Alpha virt. eigenvalues -- 2.23300 2.24166 2.25578 2.27293 2.28501 Alpha virt. eigenvalues -- 2.29669 2.30703 2.31900 2.32112 2.33759 Alpha virt. eigenvalues -- 2.35228 2.36029 2.37476 2.38683 2.39013 Alpha virt. eigenvalues -- 2.40236 2.40428 2.41508 2.44443 2.45132 Alpha virt. eigenvalues -- 2.47279 2.48138 2.50072 2.50975 2.52170 Alpha virt. eigenvalues -- 2.53502 2.54787 2.57051 2.58954 2.60600 Alpha virt. eigenvalues -- 2.62578 2.63679 2.64454 2.68379 2.69114 Alpha virt. eigenvalues -- 2.71118 2.73150 2.74398 2.75440 2.78339 Alpha virt. eigenvalues -- 2.80398 2.81214 2.83096 2.84532 2.88408 Alpha virt. eigenvalues -- 2.89777 2.91226 2.93361 2.94963 2.98001 Alpha virt. eigenvalues -- 3.00059 3.02484 3.02978 3.04752 3.07346 Alpha virt. eigenvalues -- 3.09258 3.10498 3.12048 3.18764 3.19443 Alpha virt. eigenvalues -- 3.20682 3.22212 3.24028 3.25443 3.27619 Alpha virt. eigenvalues -- 3.29486 3.30174 3.31990 3.33711 3.34925 Alpha virt. eigenvalues -- 3.36447 3.37439 3.39951 3.41557 3.42433 Alpha virt. eigenvalues -- 3.43414 3.44793 3.45962 3.46716 3.47369 Alpha virt. eigenvalues -- 3.49163 3.50534 3.51442 3.51920 3.53416 Alpha virt. eigenvalues -- 3.54750 3.56191 3.57700 3.57976 3.58989 Alpha virt. eigenvalues -- 3.59729 3.61024 3.62312 3.63139 3.64122 Alpha virt. eigenvalues -- 3.64671 3.65240 3.66914 3.67873 3.69025 Alpha virt. eigenvalues -- 3.69194 3.71037 3.72553 3.72845 3.73778 Alpha virt. eigenvalues -- 3.74278 3.76656 3.76902 3.78307 3.79348 Alpha virt. eigenvalues -- 3.79850 3.80845 3.82490 3.83598 3.84132 Alpha virt. eigenvalues -- 3.86516 3.87037 3.87534 3.89193 3.90386 Alpha virt. eigenvalues -- 3.92649 3.93266 3.94596 3.94985 3.96067 Alpha virt. eigenvalues -- 3.97390 3.98157 3.99684 4.01154 4.02170 Alpha virt. eigenvalues -- 4.04050 4.04596 4.04921 4.05764 4.07905 Alpha virt. eigenvalues -- 4.08802 4.09778 4.10755 4.12621 4.13885 Alpha virt. eigenvalues -- 4.14725 4.14949 4.16156 4.17664 4.20158 Alpha virt. eigenvalues -- 4.21124 4.22904 4.24121 4.26335 4.27484 Alpha virt. eigenvalues -- 4.28556 4.28947 4.30718 4.32322 4.34532 Alpha virt. eigenvalues -- 4.35496 4.37618 4.39159 4.39620 4.40591 Alpha virt. eigenvalues -- 4.41320 4.42323 4.42992 4.45161 4.47497 Alpha virt. eigenvalues -- 4.47899 4.49075 4.50205 4.52183 4.54116 Alpha virt. eigenvalues -- 4.54336 4.56477 4.57917 4.59808 4.61079 Alpha virt. eigenvalues -- 4.61610 4.62372 4.63221 4.63752 4.65462 Alpha virt. eigenvalues -- 4.67332 4.68155 4.69807 4.70630 4.73823 Alpha virt. eigenvalues -- 4.74874 4.75420 4.76100 4.79714 4.81339 Alpha virt. eigenvalues -- 4.83558 4.84828 4.86211 4.87719 4.88068 Alpha virt. eigenvalues -- 4.88964 4.89435 4.92225 4.92911 4.93664 Alpha virt. eigenvalues -- 4.96480 4.98722 5.00602 5.01995 5.02692 Alpha virt. eigenvalues -- 5.03473 5.05732 5.07639 5.08117 5.09305 Alpha virt. eigenvalues -- 5.10794 5.12159 5.14221 5.16250 5.16865 Alpha virt. eigenvalues -- 5.17817 5.18237 5.19598 5.21278 5.21938 Alpha virt. eigenvalues -- 5.24449 5.26620 5.27819 5.28503 5.31011 Alpha virt. eigenvalues -- 5.31415 5.33180 5.34937 5.37449 5.38619 Alpha virt. eigenvalues -- 5.39444 5.41541 5.42777 5.44135 5.45326 Alpha virt. eigenvalues -- 5.46813 5.49547 5.50929 5.53655 5.54998 Alpha virt. eigenvalues -- 5.56949 5.59630 5.60854 5.63513 5.66630 Alpha virt. eigenvalues -- 5.66817 5.68481 5.72011 5.76268 5.78506 Alpha virt. eigenvalues -- 5.79928 5.83199 5.86933 5.89091 5.89515 Alpha virt. eigenvalues -- 5.92187 5.92898 5.94595 5.97044 5.97868 Alpha virt. eigenvalues -- 6.01768 6.01985 6.04280 6.06734 6.09243 Alpha virt. eigenvalues -- 6.14557 6.15404 6.17289 6.20014 6.21271 Alpha virt. eigenvalues -- 6.23145 6.35380 6.39287 6.41974 6.45562 Alpha virt. eigenvalues -- 6.49949 6.50775 6.58141 6.58300 6.60120 Alpha virt. eigenvalues -- 6.61626 6.63090 6.64091 6.66586 6.68944 Alpha virt. eigenvalues -- 6.71311 6.72866 6.73838 6.76585 6.79804 Alpha virt. eigenvalues -- 6.83186 6.87123 6.94522 6.96801 7.06487 Alpha virt. eigenvalues -- 7.06898 7.16166 7.16840 7.19192 7.24490 Alpha virt. eigenvalues -- 7.25704 7.26745 7.34773 7.37682 7.43055 Alpha virt. eigenvalues -- 7.55756 7.66881 7.76435 7.94722 7.96519 Alpha virt. eigenvalues -- 8.27387 8.31886 13.16691 14.67986 16.82479 Alpha virt. eigenvalues -- 17.39950 17.79569 17.84962 18.16469 18.45648 Alpha virt. eigenvalues -- 19.36696 Beta occ. eigenvalues -- -19.36509 -19.30419 -19.25439 -10.35198 -10.35184 Beta occ. eigenvalues -- -10.29857 -10.29176 -10.28020 -10.27706 -1.27990 Beta occ. eigenvalues -- -1.13301 -0.96533 -0.90785 -0.85553 -0.79929 Beta occ. eigenvalues -- -0.78062 -0.70949 -0.67269 -0.60647 -0.60080 Beta occ. eigenvalues -- -0.57391 -0.56728 -0.55472 -0.53950 -0.52053 Beta occ. eigenvalues -- -0.49791 -0.47813 -0.46890 -0.46782 -0.45730 Beta occ. eigenvalues -- -0.44296 -0.43239 -0.42627 -0.40564 -0.36412 Beta occ. eigenvalues -- -0.34827 Beta virt. eigenvalues -- -0.03139 0.02716 0.03216 0.03812 0.03984 Beta virt. eigenvalues -- 0.05107 0.05510 0.05595 0.05822 0.06324 Beta virt. eigenvalues -- 0.07737 0.07815 0.08034 0.08785 0.10093 Beta virt. eigenvalues -- 0.10748 0.11288 0.11523 0.11697 0.11832 Beta virt. eigenvalues -- 0.12392 0.12798 0.13081 0.13681 0.14186 Beta virt. eigenvalues -- 0.14319 0.14583 0.14788 0.15522 0.16146 Beta virt. eigenvalues -- 0.16403 0.17066 0.17507 0.18251 0.18454 Beta virt. eigenvalues -- 0.18965 0.20102 0.20269 0.20824 0.21221 Beta virt. eigenvalues -- 0.21602 0.22638 0.22997 0.23217 0.23497 Beta virt. eigenvalues -- 0.23720 0.24299 0.24542 0.25033 0.25276 Beta virt. eigenvalues -- 0.25697 0.26363 0.26995 0.27620 0.28529 Beta virt. eigenvalues -- 0.28871 0.29028 0.29752 0.29856 0.30093 Beta virt. eigenvalues -- 0.30585 0.30893 0.31794 0.31858 0.32766 Beta virt. eigenvalues -- 0.33255 0.33743 0.34408 0.35002 0.35147 Beta virt. eigenvalues -- 0.35691 0.36315 0.36552 0.37260 0.37445 Beta virt. eigenvalues -- 0.37641 0.38056 0.38685 0.38902 0.39243 Beta virt. eigenvalues -- 0.39598 0.39900 0.40448 0.41269 0.41543 Beta virt. eigenvalues -- 0.41604 0.42304 0.42696 0.43211 0.43494 Beta virt. eigenvalues -- 0.43900 0.44135 0.44811 0.45002 0.46168 Beta virt. eigenvalues -- 0.46331 0.46535 0.47104 0.47775 0.48348 Beta virt. eigenvalues -- 0.48553 0.49064 0.49961 0.50325 0.50514 Beta virt. eigenvalues -- 0.50842 0.51743 0.51985 0.52377 0.52804 Beta virt. eigenvalues -- 0.53600 0.53808 0.54256 0.55182 0.55353 Beta virt. eigenvalues -- 0.55804 0.56398 0.56693 0.57878 0.58321 Beta virt. eigenvalues -- 0.58482 0.59141 0.59899 0.60617 0.60845 Beta virt. eigenvalues -- 0.61022 0.62108 0.62544 0.62781 0.63331 Beta virt. eigenvalues -- 0.64052 0.64419 0.65281 0.65593 0.66841 Beta virt. eigenvalues -- 0.68371 0.68529 0.69561 0.70251 0.71059 Beta virt. eigenvalues -- 0.71967 0.72675 0.73228 0.73720 0.74250 Beta virt. eigenvalues -- 0.75163 0.75541 0.76508 0.76796 0.76924 Beta virt. eigenvalues -- 0.77682 0.77724 0.78404 0.79321 0.80100 Beta virt. eigenvalues -- 0.80264 0.81238 0.81909 0.82582 0.83006 Beta virt. eigenvalues -- 0.83462 0.84150 0.84846 0.85311 0.85474 Beta virt. eigenvalues -- 0.86427 0.86656 0.87560 0.88470 0.88982 Beta virt. eigenvalues -- 0.89727 0.89875 0.90208 0.90814 0.90893 Beta virt. eigenvalues -- 0.91691 0.92616 0.93034 0.94142 0.94613 Beta virt. eigenvalues -- 0.95295 0.95678 0.95976 0.96721 0.96862 Beta virt. eigenvalues -- 0.97608 0.97649 0.98200 0.99156 0.99929 Beta virt. eigenvalues -- 1.00344 1.00614 1.01384 1.01795 1.02681 Beta virt. eigenvalues -- 1.03089 1.03977 1.04725 1.05396 1.07142 Beta virt. eigenvalues -- 1.07347 1.07763 1.07978 1.08379 1.09236 Beta virt. eigenvalues -- 1.10140 1.10479 1.11399 1.12048 1.12374 Beta virt. eigenvalues -- 1.12785 1.13028 1.14065 1.14658 1.15312 Beta virt. eigenvalues -- 1.15577 1.16749 1.17606 1.18481 1.18901 Beta virt. eigenvalues -- 1.19204 1.20487 1.20732 1.21088 1.21643 Beta virt. eigenvalues -- 1.22824 1.23291 1.23666 1.25228 1.26045 Beta virt. eigenvalues -- 1.27372 1.27535 1.28816 1.29838 1.29928 Beta virt. eigenvalues -- 1.31185 1.31265 1.32747 1.33248 1.33751 Beta virt. eigenvalues -- 1.34538 1.35507 1.36453 1.37286 1.37623 Beta virt. eigenvalues -- 1.38453 1.39271 1.40105 1.40850 1.41325 Beta virt. eigenvalues -- 1.42415 1.43127 1.43549 1.44382 1.45048 Beta virt. eigenvalues -- 1.46155 1.46404 1.47216 1.47989 1.48799 Beta virt. eigenvalues -- 1.50194 1.50311 1.51434 1.52176 1.52465 Beta virt. eigenvalues -- 1.52653 1.53427 1.54376 1.54911 1.56303 Beta virt. eigenvalues -- 1.57098 1.57556 1.57851 1.58289 1.59125 Beta virt. eigenvalues -- 1.59413 1.60005 1.60610 1.61371 1.62083 Beta virt. eigenvalues -- 1.62541 1.62825 1.64247 1.64342 1.65122 Beta virt. eigenvalues -- 1.66072 1.66228 1.67123 1.67911 1.68491 Beta virt. eigenvalues -- 1.69256 1.69943 1.70087 1.70703 1.71835 Beta virt. eigenvalues -- 1.72774 1.73547 1.74273 1.74923 1.75260 Beta virt. eigenvalues -- 1.76106 1.76636 1.76717 1.78633 1.79364 Beta virt. eigenvalues -- 1.80095 1.80973 1.82270 1.82773 1.83735 Beta virt. eigenvalues -- 1.84300 1.84636 1.85719 1.87623 1.87849 Beta virt. eigenvalues -- 1.88127 1.89062 1.89520 1.90563 1.91132 Beta virt. eigenvalues -- 1.92033 1.93275 1.93788 1.94714 1.95307 Beta virt. eigenvalues -- 1.96695 1.97185 1.98318 1.98739 2.00268 Beta virt. eigenvalues -- 2.02247 2.02889 2.03759 2.03914 2.05080 Beta virt. eigenvalues -- 2.06253 2.06684 2.07918 2.08366 2.08900 Beta virt. eigenvalues -- 2.09353 2.10545 2.11330 2.12694 2.13344 Beta virt. eigenvalues -- 2.13705 2.14521 2.15393 2.16211 2.18138 Beta virt. eigenvalues -- 2.18666 2.19202 2.20150 2.20894 2.21835 Beta virt. eigenvalues -- 2.22569 2.23649 2.24434 2.25928 2.27486 Beta virt. eigenvalues -- 2.28744 2.29870 2.30750 2.32024 2.32324 Beta virt. eigenvalues -- 2.34001 2.35481 2.36596 2.37622 2.38869 Beta virt. eigenvalues -- 2.39156 2.40431 2.40618 2.41881 2.44614 Beta virt. eigenvalues -- 2.45234 2.47363 2.48186 2.50164 2.51237 Beta virt. eigenvalues -- 2.52320 2.53693 2.55130 2.57332 2.59105 Beta virt. eigenvalues -- 2.60746 2.62711 2.63917 2.64708 2.68610 Beta virt. eigenvalues -- 2.69341 2.71212 2.73442 2.74849 2.75717 Beta virt. eigenvalues -- 2.78522 2.80541 2.81414 2.83694 2.84988 Beta virt. eigenvalues -- 2.88472 2.89896 2.91342 2.93475 2.95083 Beta virt. eigenvalues -- 2.98150 3.00373 3.02879 3.03068 3.05029 Beta virt. eigenvalues -- 3.07365 3.09268 3.10610 3.12188 3.19215 Beta virt. eigenvalues -- 3.20642 3.20915 3.22409 3.24144 3.25722 Beta virt. eigenvalues -- 3.27774 3.29640 3.30328 3.32158 3.33893 Beta virt. eigenvalues -- 3.35058 3.36509 3.37571 3.40030 3.41623 Beta virt. eigenvalues -- 3.42644 3.43437 3.44858 3.46000 3.46846 Beta virt. eigenvalues -- 3.47432 3.49327 3.50559 3.51527 3.51971 Beta virt. eigenvalues -- 3.53512 3.54846 3.56236 3.57740 3.58005 Beta virt. eigenvalues -- 3.59008 3.59777 3.61084 3.62354 3.63220 Beta virt. eigenvalues -- 3.64143 3.64705 3.65271 3.66938 3.67882 Beta virt. eigenvalues -- 3.69055 3.69248 3.71082 3.72602 3.72903 Beta virt. eigenvalues -- 3.73830 3.74374 3.76672 3.76946 3.78327 Beta virt. eigenvalues -- 3.79388 3.79927 3.80883 3.82540 3.83646 Beta virt. eigenvalues -- 3.84178 3.86552 3.87122 3.87547 3.89244 Beta virt. eigenvalues -- 3.90531 3.92671 3.93308 3.94615 3.95015 Beta virt. eigenvalues -- 3.96160 3.97413 3.98228 3.99753 4.01198 Beta virt. eigenvalues -- 4.02260 4.04112 4.04869 4.05004 4.05902 Beta virt. eigenvalues -- 4.07940 4.08818 4.09819 4.10931 4.12659 Beta virt. eigenvalues -- 4.14019 4.14804 4.15866 4.16180 4.17747 Beta virt. eigenvalues -- 4.20713 4.21251 4.22992 4.24403 4.26447 Beta virt. eigenvalues -- 4.27738 4.28644 4.29015 4.31124 4.32726 Beta virt. eigenvalues -- 4.34674 4.35871 4.38119 4.39409 4.39859 Beta virt. eigenvalues -- 4.40651 4.41626 4.42526 4.43206 4.45347 Beta virt. eigenvalues -- 4.47647 4.48477 4.49446 4.50270 4.52278 Beta virt. eigenvalues -- 4.54419 4.54823 4.56872 4.58469 4.60396 Beta virt. eigenvalues -- 4.61156 4.61715 4.62450 4.63441 4.63993 Beta virt. eigenvalues -- 4.65630 4.67682 4.68315 4.69843 4.70737 Beta virt. eigenvalues -- 4.73932 4.74937 4.75493 4.76199 4.79773 Beta virt. eigenvalues -- 4.81415 4.83715 4.84870 4.86244 4.87812 Beta virt. eigenvalues -- 4.88097 4.89031 4.89658 4.92309 4.92965 Beta virt. eigenvalues -- 4.93727 4.96576 4.98841 5.00676 5.02090 Beta virt. eigenvalues -- 5.02777 5.03545 5.05757 5.07669 5.08175 Beta virt. eigenvalues -- 5.09365 5.10855 5.12187 5.14252 5.16327 Beta virt. eigenvalues -- 5.16887 5.17955 5.18261 5.19624 5.21334 Beta virt. eigenvalues -- 5.21995 5.24517 5.26678 5.27890 5.28594 Beta virt. eigenvalues -- 5.31053 5.31455 5.33204 5.34959 5.37483 Beta virt. eigenvalues -- 5.38670 5.39494 5.41584 5.42827 5.44162 Beta virt. eigenvalues -- 5.45366 5.46859 5.49578 5.50961 5.53681 Beta virt. eigenvalues -- 5.55038 5.57000 5.59648 5.60865 5.63529 Beta virt. eigenvalues -- 5.66731 5.66889 5.68541 5.73076 5.76362 Beta virt. eigenvalues -- 5.78657 5.80219 5.83275 5.87135 5.89347 Beta virt. eigenvalues -- 5.89575 5.92240 5.93153 5.94691 5.97779 Beta virt. eigenvalues -- 5.98802 6.02096 6.02657 6.05001 6.06841 Beta virt. eigenvalues -- 6.09284 6.14870 6.16857 6.21144 6.22009 Beta virt. eigenvalues -- 6.23597 6.24409 6.36306 6.40456 6.43765 Beta virt. eigenvalues -- 6.47378 6.50091 6.51760 6.58303 6.59007 Beta virt. eigenvalues -- 6.60644 6.62716 6.63262 6.65807 6.68222 Beta virt. eigenvalues -- 6.69141 6.71339 6.73316 6.78775 6.80161 Beta virt. eigenvalues -- 6.81829 6.83260 6.88862 6.98872 6.99644 Beta virt. eigenvalues -- 7.06509 7.06926 7.18544 7.18781 7.20332 Beta virt. eigenvalues -- 7.25517 7.26458 7.28955 7.35991 7.37843 Beta virt. eigenvalues -- 7.46177 7.55767 7.66887 7.77462 7.95894 Beta virt. eigenvalues -- 7.96560 8.28346 8.31967 13.19641 14.69420 Beta virt. eigenvalues -- 16.82486 17.39941 17.79569 17.84964 18.16471 Beta virt. eigenvalues -- 18.45641 19.36695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.361873 0.469360 0.022711 -0.001109 -0.060532 -0.016707 2 C 0.469360 6.905194 0.445519 0.433233 -0.341091 0.006628 3 H 0.022711 0.445519 0.366165 -0.010810 -0.040388 -0.020573 4 H -0.001109 0.433233 -0.010810 0.402697 0.007256 -0.005537 5 C -0.060532 -0.341091 -0.040388 0.007256 5.954922 -0.148800 6 C -0.016707 0.006628 -0.020573 -0.005537 -0.148800 6.265250 7 H -0.005664 -0.035012 -0.019652 -0.003269 -0.009756 0.253500 8 H -0.033020 -0.111234 -0.006323 -0.004496 -0.124862 0.343672 9 C 0.005005 -0.013880 0.004706 0.000977 0.058091 0.030763 10 H 0.003931 0.010548 0.000994 -0.000674 -0.050297 -0.056787 11 H 0.000265 0.001777 0.001357 0.000155 -0.014819 -0.009529 12 C 0.000934 -0.015193 0.002301 -0.000460 -0.081370 -0.008673 13 H 0.000377 0.001874 0.000409 -0.000093 -0.024234 -0.017720 14 H -0.000377 -0.000552 0.000146 0.000019 0.014083 0.022852 15 C -0.005249 -0.130066 -0.010266 -0.045589 -0.657028 -0.047813 16 H -0.004730 -0.041604 -0.003057 -0.000162 -0.064363 -0.009298 17 H 0.000066 0.015966 0.002002 -0.004253 -0.032149 -0.045136 18 H 0.000712 -0.029950 -0.003344 -0.014095 -0.102801 0.011652 19 O 0.005569 0.019660 -0.004010 -0.016453 -0.644559 0.112507 20 H 0.004210 -0.001354 -0.003202 0.009638 0.047950 -0.004537 21 O -0.000623 -0.004273 -0.000038 -0.000065 -0.004363 0.006123 22 O 0.000344 0.000310 0.000004 -0.000034 -0.004265 -0.009146 7 8 9 10 11 12 1 H -0.005664 -0.033020 0.005005 0.003931 0.000265 0.000934 2 C -0.035012 -0.111234 -0.013880 0.010548 0.001777 -0.015193 3 H -0.019652 -0.006323 0.004706 0.000994 0.001357 0.002301 4 H -0.003269 -0.004496 0.000977 -0.000674 0.000155 -0.000460 5 C -0.009756 -0.124862 0.058091 -0.050297 -0.014819 -0.081370 6 C 0.253500 0.343672 0.030763 -0.056787 -0.009529 -0.008673 7 H 0.580976 0.028290 -0.029583 -0.011399 -0.030850 -0.063044 8 H 0.028290 0.562925 -0.086046 -0.032334 0.002490 -0.000736 9 C -0.029583 -0.086046 5.953453 0.375819 0.455915 -0.253329 10 H -0.011399 -0.032334 0.375819 0.631402 -0.005911 -0.074329 11 H -0.030850 0.002490 0.455915 -0.005911 0.472154 -0.084602 12 C -0.063044 -0.000736 -0.253329 -0.074329 -0.084602 6.381545 13 H -0.028660 -0.005101 0.029346 0.064290 0.003969 0.326346 14 H 0.011160 0.007468 -0.110445 -0.101967 -0.021722 0.382270 15 C 0.013466 0.057007 -0.032243 -0.012704 -0.011385 -0.017597 16 H -0.000717 0.008353 -0.002292 -0.002248 -0.000904 0.004073 17 H 0.000958 0.004831 0.000277 -0.011590 -0.005063 -0.010945 18 H 0.005796 0.000370 0.004714 0.002162 0.000289 0.001128 19 O 0.006590 0.031250 0.009971 -0.004365 0.010538 0.006177 20 H -0.001988 -0.000808 0.003482 -0.003212 -0.001158 0.006106 21 O -0.017661 -0.041541 -0.023368 -0.011599 0.008866 0.048704 22 O 0.000275 0.008431 -0.018868 -0.004451 -0.003388 -0.111618 13 14 15 16 17 18 1 H 0.000377 -0.000377 -0.005249 -0.004730 0.000066 0.000712 2 C 0.001874 -0.000552 -0.130066 -0.041604 0.015966 -0.029950 3 H 0.000409 0.000146 -0.010266 -0.003057 0.002002 -0.003344 4 H -0.000093 0.000019 -0.045589 -0.000162 -0.004253 -0.014095 5 C -0.024234 0.014083 -0.657028 -0.064363 -0.032149 -0.102801 6 C -0.017720 0.022852 -0.047813 -0.009298 -0.045136 0.011652 7 H -0.028660 0.011160 0.013466 -0.000717 0.000958 0.005796 8 H -0.005101 0.007468 0.057007 0.008353 0.004831 0.000370 9 C 0.029346 -0.110445 -0.032243 -0.002292 0.000277 0.004714 10 H 0.064290 -0.101967 -0.012704 -0.002248 -0.011590 0.002162 11 H 0.003969 -0.021722 -0.011385 -0.000904 -0.005063 0.000289 12 C 0.326346 0.382270 -0.017597 0.004073 -0.010945 0.001128 13 H 0.597054 -0.211302 -0.000342 0.000418 -0.000913 -0.000213 14 H -0.211302 0.664521 0.000857 0.000074 0.000335 0.000168 15 C -0.000342 0.000857 6.890830 0.433845 0.392519 0.511012 16 H 0.000418 0.000074 0.433845 0.374692 -0.009596 0.005849 17 H -0.000913 0.000335 0.392519 -0.009596 0.415145 -0.013417 18 H -0.000213 0.000168 0.511012 0.005849 -0.013417 0.402065 19 O 0.000986 -0.000437 0.054400 0.002348 0.039313 0.001753 20 H -0.000230 0.000854 -0.025916 0.000904 -0.007420 0.000882 21 O 0.002114 0.014369 0.000019 0.000000 -0.000069 -0.000037 22 O 0.041703 0.033776 0.000057 0.000079 0.000191 -0.000055 19 20 21 22 1 H 0.005569 0.004210 -0.000623 0.000344 2 C 0.019660 -0.001354 -0.004273 0.000310 3 H -0.004010 -0.003202 -0.000038 0.000004 4 H -0.016453 0.009638 -0.000065 -0.000034 5 C -0.644559 0.047950 -0.004363 -0.004265 6 C 0.112507 -0.004537 0.006123 -0.009146 7 H 0.006590 -0.001988 -0.017661 0.000275 8 H 0.031250 -0.000808 -0.041541 0.008431 9 C 0.009971 0.003482 -0.023368 -0.018868 10 H -0.004365 -0.003212 -0.011599 -0.004451 11 H 0.010538 -0.001158 0.008866 -0.003388 12 C 0.006177 0.006106 0.048704 -0.111618 13 H 0.000986 -0.000230 0.002114 0.041703 14 H -0.000437 0.000854 0.014369 0.033776 15 C 0.054400 -0.025916 0.000019 0.000057 16 H 0.002348 0.000904 0.000000 0.000079 17 H 0.039313 -0.007420 -0.000069 0.000191 18 H 0.001753 0.000882 -0.000037 -0.000055 19 O 9.140465 0.121209 0.001438 0.000595 20 H 0.121209 0.732349 -0.001357 0.000339 21 O 0.001438 -0.001357 8.432614 -0.297327 22 O 0.000595 0.000339 -0.297327 8.767766 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000009 0.000201 0.000175 -0.000911 0.000740 0.000060 2 C 0.000201 -0.000990 -0.000460 0.000879 -0.000180 0.000117 3 H 0.000175 -0.000460 0.000603 -0.001308 0.001953 0.000356 4 H -0.000911 0.000879 -0.001308 0.003267 -0.002650 -0.000476 5 C 0.000740 -0.000180 0.001953 -0.002650 0.008257 -0.011616 6 C 0.000060 0.000117 0.000356 -0.000476 -0.011616 -0.003227 7 H 0.000485 -0.000617 0.000578 -0.000095 0.004786 0.008096 8 H 0.000453 -0.000546 -0.000593 0.000434 -0.012004 -0.007109 9 C -0.000758 0.001843 -0.001444 0.001593 0.009508 -0.001191 10 H -0.000209 -0.000046 -0.000161 0.000146 -0.003562 0.014185 11 H 0.000035 0.000033 -0.000202 0.000059 -0.003990 -0.001479 12 C -0.000031 0.000223 -0.000043 0.000081 0.002135 -0.008560 13 H -0.000075 -0.000062 0.000037 -0.000045 0.000105 0.004988 14 H 0.000071 0.000094 -0.000013 0.000022 -0.000225 -0.005965 15 C -0.000021 -0.000719 0.000362 -0.000775 0.003946 0.001911 16 H -0.000076 0.000088 0.000046 -0.000109 0.000086 0.000496 17 H 0.000099 0.000096 0.000117 -0.000006 -0.000936 -0.002065 18 H -0.000070 -0.000366 0.000044 -0.000393 0.001162 0.001354 19 O -0.000136 0.000419 -0.000344 0.000730 -0.001548 0.001479 20 H 0.000163 -0.000319 0.000186 -0.000428 0.001819 0.000608 21 O -0.000237 0.000322 0.000100 -0.000012 0.003493 0.010822 22 O 0.000009 -0.000050 -0.000024 -0.000001 -0.000515 -0.002901 7 8 9 10 11 12 1 H 0.000485 0.000453 -0.000758 -0.000209 0.000035 -0.000031 2 C -0.000617 -0.000546 0.001843 -0.000046 0.000033 0.000223 3 H 0.000578 -0.000593 -0.001444 -0.000161 -0.000202 -0.000043 4 H -0.000095 0.000434 0.001593 0.000146 0.000059 0.000081 5 C 0.004786 -0.012004 0.009508 -0.003562 -0.003990 0.002135 6 C 0.008096 -0.007109 -0.001191 0.014185 -0.001479 -0.008560 7 H -0.010442 -0.005364 0.002566 -0.000412 0.001345 0.001346 8 H -0.005364 0.028358 -0.006249 0.006039 0.006354 -0.001523 9 C 0.002566 -0.006249 0.054573 -0.012648 -0.005491 -0.026548 10 H -0.000412 0.006039 -0.012648 0.003776 0.007052 -0.014072 11 H 0.001345 0.006354 -0.005491 0.007052 0.023181 -0.020164 12 C 0.001346 -0.001523 -0.026548 -0.014072 -0.020164 0.019376 13 H -0.000599 0.004010 0.000942 -0.000541 0.004031 -0.011300 14 H -0.001064 -0.003017 -0.016641 0.001720 -0.009261 0.038851 15 C -0.000163 -0.000609 -0.002997 -0.001002 -0.000719 -0.001020 16 H 0.000392 0.000126 -0.001147 -0.000128 -0.000362 -0.000014 17 H -0.000264 -0.000641 0.002609 0.000115 -0.000875 0.000462 18 H 0.000171 0.000066 -0.001632 -0.000217 -0.000307 0.000011 19 O -0.000200 0.001516 -0.000826 0.000331 0.000155 -0.000171 20 H -0.000177 -0.001458 -0.000096 -0.000532 -0.000210 0.000231 21 O 0.000571 -0.013078 0.015410 0.000028 0.000054 0.001385 22 O 0.000468 0.003637 -0.003172 -0.000368 -0.000489 -0.001663 13 14 15 16 17 18 1 H -0.000075 0.000071 -0.000021 -0.000076 0.000099 -0.000070 2 C -0.000062 0.000094 -0.000719 0.000088 0.000096 -0.000366 3 H 0.000037 -0.000013 0.000362 0.000046 0.000117 0.000044 4 H -0.000045 0.000022 -0.000775 -0.000109 -0.000006 -0.000393 5 C 0.000105 -0.000225 0.003946 0.000086 -0.000936 0.001162 6 C 0.004988 -0.005965 0.001911 0.000496 -0.002065 0.001354 7 H -0.000599 -0.001064 -0.000163 0.000392 -0.000264 0.000171 8 H 0.004010 -0.003017 -0.000609 0.000126 -0.000641 0.000066 9 C 0.000942 -0.016641 -0.002997 -0.001147 0.002609 -0.001632 10 H -0.000541 0.001720 -0.001002 -0.000128 0.000115 -0.000217 11 H 0.004031 -0.009261 -0.000719 -0.000362 -0.000875 -0.000307 12 C -0.011300 0.038851 -0.001020 -0.000014 0.000462 0.000011 13 H 0.014184 -0.002325 0.000193 0.000008 0.000113 0.000041 14 H -0.002325 0.019459 -0.000145 -0.000008 -0.000091 -0.000022 15 C 0.000193 -0.000145 0.001737 0.000139 0.000501 0.000052 16 H 0.000008 -0.000008 0.000139 -0.000059 0.000479 0.000045 17 H 0.000113 -0.000091 0.000501 0.000479 -0.000221 0.000197 18 H 0.000041 -0.000022 0.000052 0.000045 0.000197 0.000170 19 O -0.000124 0.000111 -0.000867 -0.000128 0.000314 -0.000365 20 H 0.000067 -0.000081 0.000043 0.000029 0.000011 0.000116 21 O -0.010414 -0.020650 0.000196 -0.000012 0.000080 0.000013 22 O 0.004934 0.010125 -0.000006 0.000008 0.000011 0.000000 19 20 21 22 1 H -0.000136 0.000163 -0.000237 0.000009 2 C 0.000419 -0.000319 0.000322 -0.000050 3 H -0.000344 0.000186 0.000100 -0.000024 4 H 0.000730 -0.000428 -0.000012 -0.000001 5 C -0.001548 0.001819 0.003493 -0.000515 6 C 0.001479 0.000608 0.010822 -0.002901 7 H -0.000200 -0.000177 0.000571 0.000468 8 H 0.001516 -0.001458 -0.013078 0.003637 9 C -0.000826 -0.000096 0.015410 -0.003172 10 H 0.000331 -0.000532 0.000028 -0.000368 11 H 0.000155 -0.000210 0.000054 -0.000489 12 C -0.000171 0.000231 0.001385 -0.001663 13 H -0.000124 0.000067 -0.010414 0.004934 14 H 0.000111 -0.000081 -0.020650 0.010125 15 C -0.000867 0.000043 0.000196 -0.000006 16 H -0.000128 0.000029 -0.000012 0.000008 17 H 0.000314 0.000011 0.000080 0.000011 18 H -0.000365 0.000116 0.000013 0.000000 19 O 0.000744 -0.000813 -0.000306 0.000050 20 H -0.000813 0.000655 0.000312 -0.000023 21 O -0.000306 0.000312 0.455363 -0.157977 22 O 0.000050 -0.000023 -0.157977 0.856935 Mulliken charges and spin densities: 1 2 1 H 0.252654 -0.000024 2 C -1.585858 -0.000039 3 H 0.275349 -0.000033 4 H 0.253124 0.000002 5 C 2.323375 0.000762 6 C -0.652691 -0.000115 7 H 0.356244 0.001407 8 H 0.391416 -0.001197 9 C -0.362466 0.008204 10 H 0.294719 -0.000507 11 H 0.231554 -0.001249 12 C -0.437688 -0.021010 13 H 0.219920 0.008167 14 H 0.293848 0.010946 15 C -1.357815 0.000037 16 H 0.308337 -0.000100 17 H 0.268948 0.000105 18 H 0.215360 0.000071 19 O -0.894946 0.000021 20 H 0.123261 0.000101 21 O -0.111925 0.285463 22 O -0.404718 0.708988 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.804732 -0.000095 5 C 2.323375 0.000762 6 C 0.094970 0.000096 9 C 0.163807 0.006449 12 C 0.076080 -0.001898 15 C -0.565171 0.000113 19 O -0.771686 0.000122 21 O -0.111925 0.285463 22 O -0.404718 0.708988 APT charges: 1 1 H -0.018734 2 C -0.020265 3 H -0.002477 4 H -0.011592 5 C 0.520538 6 C 0.006362 7 H -0.028310 8 H -0.022720 9 C 0.034946 10 H 0.012721 11 H -0.011492 12 C 0.426632 13 H -0.019598 14 H -0.034182 15 C -0.005291 16 H -0.001195 17 H -0.001424 18 H -0.007093 19 O -0.631941 20 H 0.239010 21 O -0.329478 22 O -0.094419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.053068 5 C 0.520538 6 C -0.044668 9 C 0.036176 12 C 0.372852 15 C -0.015002 19 O -0.392931 21 O -0.329478 22 O -0.094419 Electronic spatial extent (au): = 1788.6994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8770 Y= 1.0821 Z= -1.5460 Tot= 2.6616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1557 YY= -53.0598 ZZ= -57.1064 XY= 6.2689 XZ= 2.4678 YZ= -1.4733 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7150 YY= 6.3808 ZZ= 2.3342 XY= 6.2689 XZ= 2.4678 YZ= -1.4733 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.9002 YYY= -6.1162 ZZZ= 1.1325 XYY= 3.4435 XXY= 15.3616 XXZ= -3.8731 XZZ= 11.8397 YZZ= -3.6021 YYZ= 6.3451 XYZ= 2.8674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1885.8108 YYYY= -329.1323 ZZZZ= -211.5869 XXXY= 44.8811 XXXZ= 8.9040 YYYX= 2.2371 YYYZ= -8.8227 ZZZX= 3.2267 ZZZY= -11.3355 XXYY= -345.5356 XXZZ= -330.8914 YYZZ= -86.4006 XXYZ= 3.1322 YYXZ= -8.8948 ZZXY= -0.4583 N-N= 4.838030411039D+02 E-N=-2.047676740227D+03 KE= 4.593189091213D+02 Exact polarizability: 106.503 -2.953 85.765 -0.320 0.230 78.108 Approx polarizability: 98.196 -4.309 92.069 -1.882 -0.842 89.943 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00094 -0.00034 -0.00031 2 C(13) -0.00001 -0.01222 -0.00436 -0.00408 3 H(1) 0.00000 0.00291 0.00104 0.00097 4 H(1) 0.00000 -0.00848 -0.00303 -0.00283 5 C(13) -0.00002 -0.02163 -0.00772 -0.00721 6 C(13) -0.00004 -0.04065 -0.01451 -0.01356 7 H(1) 0.00006 0.27868 0.09944 0.09296 8 H(1) 0.00018 0.78270 0.27929 0.26108 9 C(13) -0.00090 -1.01503 -0.36219 -0.33858 10 H(1) -0.00013 -0.56416 -0.20131 -0.18818 11 H(1) -0.00040 -1.79339 -0.63992 -0.59821 12 C(13) -0.01071 -12.04525 -4.29804 -4.01786 13 H(1) 0.00447 19.99019 7.13300 6.66801 14 H(1) 0.00564 25.22064 8.99935 8.41270 15 C(13) 0.00004 0.04404 0.01571 0.01469 16 H(1) 0.00000 -0.00077 -0.00027 -0.00026 17 H(1) 0.00000 -0.01789 -0.00638 -0.00597 18 H(1) 0.00001 0.02963 0.01057 0.00988 19 O(17) 0.00001 -0.00304 -0.00109 -0.00101 20 H(1) 0.00000 -0.00137 -0.00049 -0.00046 21 O(17) 0.03934 -23.84618 -8.50891 -7.95423 22 O(17) 0.03963 -24.02309 -8.57203 -8.01324 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001423 -0.000612 -0.000811 2 Atom 0.001393 -0.000710 -0.000683 3 Atom 0.001075 -0.000623 -0.000452 4 Atom 0.000898 -0.000443 -0.000454 5 Atom 0.002403 -0.001220 -0.001182 6 Atom 0.005504 -0.002332 -0.003171 7 Atom 0.003010 -0.002189 -0.000821 8 Atom 0.008907 -0.004239 -0.004667 9 Atom 0.004115 -0.000378 -0.003737 10 Atom 0.004576 -0.001503 -0.003073 11 Atom 0.001605 0.000650 -0.002255 12 Atom 0.000100 0.009426 -0.009526 13 Atom -0.002309 0.001492 0.000817 14 Atom -0.006367 0.015836 -0.009469 15 Atom 0.001177 -0.000462 -0.000715 16 Atom 0.000921 -0.000389 -0.000532 17 Atom 0.001013 -0.000285 -0.000728 18 Atom 0.000795 -0.000357 -0.000439 19 Atom 0.001837 -0.001083 -0.000753 20 Atom 0.002047 -0.001177 -0.000870 21 Atom -0.528743 -0.144072 0.672815 22 Atom -0.943534 -0.292945 1.236479 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000725 0.000280 0.000099 2 Atom 0.000242 0.000291 0.000028 3 Atom 0.000134 0.000544 0.000048 4 Atom 0.000149 0.000073 0.000010 5 Atom -0.000372 -0.000009 0.000035 6 Atom -0.002476 0.002058 -0.001124 7 Atom -0.001032 0.002505 -0.000527 8 Atom 0.002334 0.002251 0.000535 9 Atom -0.006336 0.000225 -0.000045 10 Atom -0.004945 -0.003294 0.002081 11 Atom -0.003545 0.000463 -0.000249 12 Atom -0.012637 0.002720 -0.008388 13 Atom -0.008288 0.007331 -0.011524 14 Atom -0.006748 -0.000623 -0.001135 15 Atom -0.000701 0.000061 -0.000021 16 Atom -0.000593 0.000343 -0.000140 17 Atom -0.000890 -0.000117 0.000069 18 Atom -0.000314 -0.000022 0.000005 19 Atom -0.000112 -0.000836 0.000072 20 Atom 0.000556 -0.001098 -0.000175 21 Atom 0.433734 0.707508 0.966565 22 Atom 0.843863 1.266192 1.802121 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.456 -0.163 -0.152 0.1156 -0.6524 0.7490 1 H(1) Bbb -0.0008 -0.446 -0.159 -0.149 -0.3037 0.6947 0.6520 Bcc 0.0017 0.902 0.322 0.301 0.9457 0.3028 0.1178 Baa -0.0007 -0.099 -0.035 -0.033 -0.1454 0.9498 0.2770 2 C(13) Bbb -0.0007 -0.097 -0.035 -0.032 -0.0973 -0.2924 0.9513 Bcc 0.0015 0.196 0.070 0.065 0.9846 0.1113 0.1349 Baa -0.0006 -0.339 -0.121 -0.113 0.0588 0.9104 -0.4096 3 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 -0.3073 0.4069 0.8602 Bcc 0.0013 0.672 0.240 0.224 0.9498 0.0753 0.3037 Baa -0.0005 -0.246 -0.088 -0.082 -0.0654 0.8507 -0.5215 4 H(1) Bbb -0.0005 -0.244 -0.087 -0.081 -0.1025 0.5141 0.8515 Bcc 0.0009 0.490 0.175 0.163 0.9926 0.1092 0.0536 Baa -0.0013 -0.171 -0.061 -0.057 0.0933 0.9302 -0.3551 5 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 0.0391 0.3529 0.9348 Bcc 0.0024 0.327 0.117 0.109 0.9949 -0.1011 -0.0034 Baa -0.0040 -0.532 -0.190 -0.178 -0.0533 0.5098 0.8586 6 C(13) Bbb -0.0028 -0.373 -0.133 -0.125 0.3571 0.8127 -0.4604 Bcc 0.0067 0.906 0.323 0.302 0.9325 -0.2821 0.2254 Baa -0.0024 -1.276 -0.455 -0.426 0.1343 0.9842 0.1157 7 H(1) Bbb -0.0021 -1.098 -0.392 -0.366 -0.4497 -0.0435 0.8921 Bcc 0.0044 2.374 0.847 0.792 0.8830 -0.1719 0.4368 Baa -0.0051 -2.713 -0.968 -0.905 -0.0965 -0.3281 0.9397 8 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 -0.2111 0.9294 0.3028 Bcc 0.0097 5.165 1.843 1.723 0.9727 0.1692 0.1589 Baa -0.0049 -0.652 -0.233 -0.218 0.5761 0.8132 -0.0826 9 C(13) Bbb -0.0037 -0.501 -0.179 -0.167 0.0338 0.0773 0.9964 Bcc 0.0086 1.153 0.412 0.385 0.8167 -0.5768 0.0170 Baa -0.0045 -2.412 -0.861 -0.805 -0.0860 -0.6571 0.7489 10 H(1) Bbb -0.0041 -2.194 -0.783 -0.732 0.5574 0.5913 0.5828 Bcc 0.0086 4.607 1.644 1.537 0.8258 -0.4676 -0.3155 Baa -0.0025 -1.340 -0.478 -0.447 0.6060 0.6425 -0.4689 11 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 0.2605 0.3967 0.8802 Bcc 0.0047 2.530 0.903 0.844 0.7516 -0.6556 0.0731 Baa -0.0132 -1.777 -0.634 -0.593 0.2636 0.4607 0.8475 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 0.8055 0.3782 -0.4561 Bcc 0.0206 2.766 0.987 0.923 -0.5307 0.8030 -0.2714 Baa -0.0105 -5.584 -1.993 -1.863 0.1754 0.7435 0.6454 13 H(1) Bbb -0.0081 -4.310 -1.538 -1.438 0.8659 0.1954 -0.4605 Bcc 0.0185 9.895 3.531 3.301 -0.4684 0.6396 -0.6095 Baa -0.0100 -5.323 -1.899 -1.776 0.4407 0.1541 0.8844 14 H(1) Bbb -0.0078 -4.151 -1.481 -1.385 0.8566 0.2224 -0.4656 Bcc 0.0178 9.474 3.381 3.160 -0.2684 0.9627 -0.0340 Baa -0.0007 -0.097 -0.035 -0.032 0.3400 0.8948 -0.2893 15 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 0.0734 0.2814 0.9568 Bcc 0.0014 0.193 0.069 0.064 0.9376 -0.3465 0.0300 Baa -0.0006 -0.332 -0.118 -0.111 0.2084 0.8356 0.5083 16 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.3514 -0.4211 0.8362 Bcc 0.0012 0.655 0.234 0.219 0.9127 -0.3529 0.2059 Baa -0.0007 -0.398 -0.142 -0.133 -0.2924 -0.6678 0.6845 17 H(1) Bbb -0.0007 -0.389 -0.139 -0.130 0.3509 0.5910 0.7264 Bcc 0.0015 0.787 0.281 0.262 0.8896 -0.4526 -0.0615 Baa -0.0004 -0.234 -0.084 -0.078 0.0563 0.1532 0.9866 18 H(1) Bbb -0.0004 -0.233 -0.083 -0.078 0.2412 0.9568 -0.1623 Bcc 0.0009 0.467 0.167 0.156 0.9688 -0.2471 -0.0169 Baa -0.0011 0.080 0.028 0.027 -0.0604 0.9393 -0.3377 19 O(17) Bbb -0.0010 0.071 0.025 0.024 0.2793 0.3407 0.8977 Bcc 0.0021 -0.151 -0.054 -0.050 0.9583 -0.0401 -0.2829 Baa -0.0013 -0.679 -0.242 -0.226 -0.2337 0.9452 -0.2281 20 H(1) Bbb -0.0012 -0.658 -0.235 -0.220 0.2599 0.2868 0.9221 Bcc 0.0025 1.337 0.477 0.446 0.9369 0.1563 -0.3127 Baa -0.8575 62.049 22.141 20.697 0.8734 0.1114 -0.4741 21 O(17) Bbb -0.7745 56.046 19.999 18.695 -0.3298 0.8516 -0.4075 Bcc 1.6321 -118.095 -42.139 -39.392 0.3584 0.5123 0.7805 Baa -1.5290 110.635 39.477 36.904 0.9285 -0.2822 -0.2412 22 O(17) Bbb -1.4854 107.485 38.353 35.853 0.0952 0.8091 -0.5800 Bcc 3.0144 -218.120 -77.831 -72.757 0.3588 0.5155 0.7781 --------------------------------------------------------------------------------- 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 --- -4.5277 -0.0009 -0.0007 -0.0006 4.9383 8.4404 Low frequencies --- 41.4734 55.6751 88.8378 Diagonal vibrational polarizability: 47.6793730 19.3336150 55.7770844 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 -- 41.4441 55.6725 88.8303 Red. masses -- 4.2775 7.4996 3.7550 Frc consts -- 0.0043 0.0137 0.0175 IR Inten -- 3.0963 2.4228 0.6944 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.04 -0.14 -0.27 0.05 -0.03 0.16 -0.04 0.15 2 6 -0.05 0.04 0.00 -0.18 0.10 0.00 0.10 -0.08 0.07 3 1 -0.17 0.14 0.02 -0.17 0.13 0.00 0.09 -0.18 0.05 4 1 0.00 -0.01 0.11 -0.18 0.19 0.00 0.10 -0.12 0.07 5 6 0.02 0.00 0.00 -0.07 0.01 0.02 0.02 0.03 -0.01 6 6 -0.04 0.06 -0.15 -0.07 -0.12 0.03 -0.01 0.14 -0.07 7 1 -0.15 0.09 -0.15 -0.05 -0.14 0.02 -0.05 0.30 -0.05 8 1 0.01 0.07 -0.22 -0.14 -0.15 0.05 0.01 0.12 -0.24 9 6 -0.01 0.07 -0.21 0.00 -0.17 0.00 0.01 0.04 0.07 10 1 -0.05 0.15 -0.21 0.09 -0.21 0.01 -0.03 -0.09 0.06 11 1 0.04 0.06 -0.29 -0.02 -0.15 0.07 0.05 0.09 0.18 12 6 0.00 -0.03 -0.14 -0.02 -0.12 -0.11 0.01 0.02 0.10 13 1 0.04 -0.19 -0.12 -0.11 -0.06 -0.13 0.06 0.29 0.08 14 1 0.01 0.00 -0.22 -0.01 -0.12 -0.13 0.07 -0.15 0.34 15 6 -0.01 0.00 0.19 0.05 0.08 0.03 -0.11 -0.05 -0.05 16 1 -0.14 0.08 0.21 0.13 0.11 0.04 -0.27 -0.14 -0.08 17 1 0.06 -0.04 0.19 0.09 0.02 0.08 -0.10 0.05 -0.18 18 1 0.03 -0.03 0.30 0.03 0.16 -0.01 -0.07 -0.10 0.09 19 8 0.18 -0.12 -0.03 -0.11 -0.01 0.01 0.10 0.09 0.00 20 1 0.24 -0.11 -0.13 -0.22 -0.05 0.01 0.19 0.13 0.02 21 8 -0.08 0.03 0.07 0.07 -0.13 -0.22 -0.13 -0.18 -0.21 22 8 -0.04 -0.03 0.24 0.31 0.32 0.23 0.01 0.01 0.11 4 5 6 A A A Frequencies -- 146.4792 178.4080 236.4210 Red. masses -- 2.9579 2.8007 1.0801 Frc consts -- 0.0374 0.0525 0.0356 IR Inten -- 1.7152 2.9885 4.4551 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.01 -0.10 -0.21 -0.03 0.04 0.21 0.04 -0.25 2 6 0.08 0.01 -0.05 -0.14 0.01 0.08 0.01 -0.02 0.02 3 1 0.11 0.08 -0.03 -0.27 0.00 0.09 -0.29 0.14 0.07 4 1 0.07 -0.03 -0.07 -0.09 0.11 0.23 0.13 -0.25 0.27 5 6 0.05 -0.03 0.04 0.03 -0.04 -0.04 0.00 0.01 0.00 6 6 0.08 -0.07 0.14 0.01 -0.12 -0.10 -0.01 0.03 -0.02 7 1 0.14 -0.32 0.10 0.02 -0.13 -0.10 -0.02 0.08 -0.01 8 1 0.11 -0.02 0.39 0.01 -0.11 -0.06 -0.01 0.02 -0.07 9 6 0.00 0.12 -0.06 -0.08 -0.06 -0.04 0.00 -0.02 0.03 10 1 -0.01 0.34 -0.05 -0.23 -0.05 -0.06 0.03 -0.09 0.03 11 1 -0.04 0.04 -0.29 -0.11 -0.09 -0.10 -0.01 0.01 0.11 12 6 0.00 0.07 -0.03 -0.02 0.08 0.17 -0.01 -0.02 -0.02 13 1 0.01 0.17 -0.04 0.18 0.31 0.19 -0.05 -0.06 -0.02 14 1 0.05 -0.02 0.06 -0.14 0.04 0.45 0.00 -0.01 -0.07 15 6 0.13 0.00 0.02 0.15 0.03 -0.04 -0.01 0.00 -0.02 16 1 0.36 0.10 0.05 0.24 0.05 -0.03 0.38 0.20 0.05 17 1 0.03 -0.07 0.19 0.17 -0.03 0.00 -0.25 -0.10 0.31 18 1 0.05 0.02 -0.21 0.12 0.11 -0.11 -0.13 -0.08 -0.43 19 8 -0.07 -0.05 0.04 0.13 0.01 -0.03 0.02 0.03 0.00 20 1 -0.11 -0.07 0.05 0.01 -0.04 -0.04 -0.13 -0.04 0.00 21 8 -0.15 -0.03 -0.15 -0.04 0.00 0.01 0.00 0.00 0.01 22 8 -0.08 -0.01 0.06 -0.04 0.05 -0.04 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 257.7123 279.7298 310.2979 Red. masses -- 1.5167 1.4218 1.0571 Frc consts -- 0.0593 0.0655 0.0600 IR Inten -- 1.7252 6.2796 87.5478 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.07 0.37 0.13 0.06 -0.34 -0.05 0.00 0.03 2 6 0.03 -0.01 0.01 0.00 0.03 -0.02 0.00 0.01 -0.03 3 1 0.38 -0.25 -0.05 -0.30 0.24 0.04 0.07 0.00 -0.04 4 1 -0.10 0.24 -0.27 0.10 -0.16 0.22 -0.03 0.05 -0.09 5 6 0.03 -0.01 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 6 6 0.00 0.02 -0.03 0.03 -0.03 0.04 -0.01 -0.02 0.02 7 1 -0.02 0.16 0.00 0.08 -0.01 0.05 0.01 -0.06 0.01 8 1 0.02 0.00 -0.15 0.02 -0.03 0.05 -0.02 -0.02 0.04 9 6 -0.01 -0.05 0.08 0.00 -0.04 0.09 -0.01 -0.01 0.00 10 1 0.09 -0.24 0.08 0.09 -0.15 0.10 -0.03 0.05 0.00 11 1 -0.08 -0.01 0.28 -0.07 -0.03 0.21 -0.01 -0.02 -0.05 12 6 -0.07 -0.01 -0.07 -0.05 0.00 -0.05 -0.01 -0.02 0.01 13 1 -0.19 -0.10 -0.09 -0.17 -0.08 -0.07 -0.01 -0.02 0.01 14 1 -0.02 0.02 -0.21 0.00 0.02 -0.17 -0.02 -0.02 0.01 15 6 0.09 0.02 -0.01 0.06 0.00 -0.05 -0.01 0.00 0.01 16 1 0.25 0.10 0.02 -0.19 -0.20 -0.12 0.13 0.09 0.04 17 1 0.03 -0.05 0.11 0.23 0.10 -0.32 -0.12 -0.05 0.16 18 1 0.03 0.05 -0.16 0.14 0.09 0.22 -0.07 -0.04 -0.16 19 8 0.05 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 20 1 -0.05 -0.05 -0.02 0.29 0.11 0.01 0.85 0.37 0.07 21 8 -0.06 0.04 0.00 -0.05 0.03 -0.01 0.00 -0.02 0.01 22 8 -0.06 0.01 0.02 -0.05 0.01 0.02 0.01 0.01 -0.01 10 11 12 A A A Frequencies -- 338.1587 357.5943 368.1879 Red. masses -- 3.4120 2.4750 2.8041 Frc consts -- 0.2299 0.1865 0.2240 IR Inten -- 13.8509 15.2892 1.4401 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.06 -0.13 -0.22 0.03 -0.11 -0.23 -0.02 0.10 2 6 0.18 -0.01 -0.08 -0.04 0.12 -0.08 -0.09 0.04 0.06 3 1 0.25 0.06 -0.07 0.12 0.22 -0.07 -0.11 -0.01 0.05 4 1 0.15 -0.23 -0.19 -0.11 0.26 -0.22 -0.09 0.21 0.10 5 6 0.02 0.04 0.00 0.03 0.02 0.00 0.01 -0.01 0.02 6 6 -0.03 -0.04 -0.01 0.05 -0.09 0.07 0.01 0.12 0.07 7 1 0.00 -0.11 -0.02 0.19 -0.27 0.04 0.05 0.11 0.07 8 1 -0.06 -0.03 0.08 -0.02 -0.09 0.30 0.08 0.16 0.09 9 6 -0.10 -0.02 -0.04 0.00 -0.04 0.03 0.00 0.17 0.05 10 1 -0.25 0.15 -0.05 0.04 -0.03 0.03 -0.07 0.36 0.05 11 1 0.01 -0.05 -0.25 -0.08 -0.07 0.02 0.16 0.16 -0.16 12 6 -0.13 -0.18 0.06 -0.01 0.01 -0.01 -0.03 -0.11 0.02 13 1 -0.15 -0.28 0.06 -0.03 0.01 -0.02 -0.17 -0.26 0.01 14 1 -0.10 -0.16 -0.04 -0.01 0.02 -0.02 0.12 -0.14 -0.16 15 6 0.04 0.06 0.07 -0.17 -0.08 -0.02 0.01 -0.03 -0.14 16 1 -0.08 0.09 0.08 -0.16 -0.06 -0.01 0.14 -0.19 -0.19 17 1 0.15 0.02 0.04 -0.39 0.02 0.04 -0.06 0.08 -0.21 18 1 0.08 0.08 0.22 -0.18 -0.33 -0.11 -0.04 0.03 -0.28 19 8 0.08 0.11 0.01 0.18 0.07 0.01 0.07 -0.14 -0.01 20 1 -0.26 -0.03 0.03 -0.22 -0.10 -0.02 0.03 -0.19 -0.16 21 8 -0.03 -0.12 0.09 -0.01 0.01 -0.01 0.00 -0.10 0.05 22 8 -0.03 0.16 -0.09 -0.01 -0.01 0.01 0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 428.4969 474.7250 511.3873 Red. masses -- 2.1590 2.6852 4.0994 Frc consts -- 0.2336 0.3565 0.6316 IR Inten -- 0.1137 9.7982 12.8540 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.04 -0.25 0.33 0.15 0.18 0.03 0.13 0.20 2 6 0.04 0.09 -0.07 0.12 0.03 0.06 0.09 0.15 0.13 3 1 0.19 0.36 -0.02 0.16 -0.09 0.04 -0.04 0.03 0.12 4 1 -0.03 0.05 -0.24 0.11 -0.17 0.00 0.14 0.26 0.29 5 6 0.01 -0.04 0.15 -0.07 0.13 0.05 0.14 0.08 0.01 6 6 -0.07 0.02 -0.06 -0.09 -0.04 0.04 0.13 -0.06 -0.08 7 1 -0.33 0.23 -0.02 -0.03 -0.21 0.02 0.04 -0.02 -0.07 8 1 0.00 0.01 -0.36 -0.22 -0.08 0.22 0.05 -0.10 -0.15 9 6 -0.02 -0.04 -0.07 -0.05 -0.08 -0.03 0.14 -0.12 -0.08 10 1 -0.04 -0.07 -0.07 -0.03 -0.09 -0.03 0.18 -0.26 -0.08 11 1 -0.01 -0.02 -0.03 -0.08 -0.09 -0.01 0.05 -0.11 0.07 12 6 0.01 0.01 0.01 -0.02 0.03 0.00 0.08 -0.06 0.00 13 1 0.11 0.07 0.02 0.06 0.12 0.00 0.22 -0.10 0.02 14 1 -0.06 0.02 0.10 -0.12 0.06 0.10 0.08 -0.09 0.06 15 6 0.04 -0.07 -0.08 -0.07 0.17 -0.08 -0.07 -0.02 -0.01 16 1 0.17 -0.30 -0.15 0.02 -0.02 -0.14 -0.15 -0.04 -0.01 17 1 -0.02 0.06 -0.20 -0.09 0.28 -0.20 -0.32 0.14 0.00 18 1 -0.01 0.02 -0.21 -0.10 0.26 -0.17 -0.06 -0.32 -0.05 19 8 -0.01 -0.01 0.17 0.07 -0.16 0.00 -0.15 -0.09 -0.02 20 1 -0.01 0.00 0.20 0.14 -0.18 -0.31 0.04 -0.01 -0.05 21 8 0.00 0.01 0.00 0.03 0.03 -0.02 -0.12 -0.02 0.07 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 -0.13 0.16 -0.05 16 17 18 A A A Frequencies -- 590.1618 753.3751 787.0944 Red. masses -- 3.2647 1.3741 3.1267 Frc consts -- 0.6699 0.4595 1.1413 IR Inten -- 3.0823 1.0687 2.2328 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.10 -0.12 0.00 0.02 0.02 -0.07 -0.11 -0.10 2 6 -0.09 -0.14 -0.10 0.02 0.03 0.02 -0.07 -0.10 -0.06 3 1 0.01 -0.08 -0.09 0.02 0.04 0.02 -0.03 -0.06 -0.06 4 1 -0.14 -0.27 -0.23 0.02 0.06 0.02 -0.09 -0.14 -0.12 5 6 -0.15 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.00 6 6 -0.06 0.02 0.06 -0.05 0.07 -0.02 0.20 -0.05 -0.17 7 1 -0.03 -0.07 0.05 0.04 -0.39 -0.09 0.27 -0.21 -0.19 8 1 -0.13 -0.01 0.13 0.02 0.16 0.43 0.33 0.04 0.05 9 6 0.19 -0.03 -0.03 -0.05 0.06 -0.07 -0.04 0.08 0.00 10 1 0.38 -0.15 -0.02 0.11 -0.46 -0.08 -0.16 -0.25 -0.03 11 1 0.20 0.03 0.16 -0.06 0.21 0.48 -0.14 0.11 0.22 12 6 0.18 -0.02 -0.02 -0.02 0.01 -0.03 -0.03 0.04 0.01 13 1 0.38 -0.01 0.01 0.19 0.03 0.00 -0.20 -0.12 0.00 14 1 0.16 -0.08 0.12 -0.07 -0.03 0.12 0.15 -0.01 -0.18 15 6 -0.02 0.07 -0.01 0.03 -0.07 0.01 -0.08 0.18 -0.02 16 1 0.10 0.04 -0.02 0.06 -0.08 0.00 -0.12 0.16 -0.03 17 1 0.15 -0.03 -0.03 0.07 -0.08 0.00 -0.16 0.27 -0.05 18 1 -0.05 0.33 -0.04 0.03 -0.02 0.01 -0.09 0.14 -0.04 19 8 0.09 0.01 0.04 -0.01 0.00 -0.01 -0.02 -0.05 0.18 20 1 0.00 -0.03 -0.02 0.01 0.02 0.01 0.02 -0.03 0.17 21 8 -0.09 0.00 0.04 0.01 -0.05 0.04 0.01 -0.05 0.02 22 8 -0.10 0.12 -0.03 0.02 0.00 -0.01 0.02 -0.01 -0.01 19 20 21 A A A Frequencies -- 879.3808 906.9522 944.4462 Red. masses -- 1.7797 2.6503 1.5177 Frc consts -- 0.8109 1.2844 0.7976 IR Inten -- 2.3664 4.6475 0.9171 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.14 -0.02 0.12 0.08 -0.02 -0.17 -0.15 -0.23 2 6 -0.01 -0.06 -0.07 0.00 0.03 0.05 0.07 0.00 0.10 3 1 -0.19 -0.16 -0.07 0.17 0.15 0.07 0.20 0.46 0.18 4 1 0.05 0.13 0.12 -0.05 -0.13 -0.11 -0.01 0.19 -0.07 5 6 0.10 0.00 -0.02 -0.04 -0.04 0.05 -0.04 -0.10 0.00 6 6 0.02 0.03 0.13 -0.02 -0.15 0.03 0.06 0.01 0.00 7 1 -0.14 0.28 0.17 -0.25 0.20 0.09 0.14 0.07 0.01 8 1 0.11 0.03 -0.16 0.05 -0.17 -0.35 0.12 0.03 -0.03 9 6 -0.03 -0.02 -0.06 -0.05 0.11 0.01 0.00 -0.01 -0.01 10 1 0.29 0.00 -0.03 0.18 0.01 0.03 0.08 0.03 0.00 11 1 -0.15 -0.03 0.03 -0.51 0.00 0.14 0.04 0.00 -0.02 12 6 -0.09 0.00 -0.09 0.06 0.19 -0.06 -0.04 -0.02 -0.02 13 1 0.34 0.19 -0.03 0.07 -0.12 -0.04 0.09 0.08 -0.01 14 1 -0.35 -0.01 0.33 0.35 0.02 -0.18 -0.15 -0.01 0.12 15 6 0.01 0.08 -0.02 0.00 0.02 0.01 -0.10 0.03 -0.06 16 1 -0.16 0.15 0.00 -0.02 -0.02 0.00 -0.01 0.31 0.03 17 1 -0.16 0.15 0.02 -0.04 0.05 -0.01 0.26 -0.29 0.07 18 1 0.04 -0.16 0.04 0.00 0.01 0.00 -0.08 0.40 0.09 19 8 0.01 -0.01 0.02 0.01 0.02 -0.10 0.00 -0.01 -0.03 20 1 -0.01 -0.01 0.04 0.00 0.02 -0.09 0.01 0.01 0.02 21 8 0.01 -0.04 0.04 0.00 -0.16 0.09 0.00 0.01 0.00 22 8 0.02 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 957.4099 981.7586 1013.2839 Red. masses -- 1.8360 2.0953 1.4512 Frc consts -- 0.9916 1.1899 0.8779 IR Inten -- 9.3707 36.0154 2.7649 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.12 0.00 -0.32 -0.31 -0.25 -0.20 -0.13 0.06 2 6 -0.08 -0.01 0.03 0.03 -0.10 0.01 0.07 -0.01 -0.07 3 1 0.17 0.04 0.02 0.00 0.22 0.07 -0.27 -0.17 -0.07 4 1 -0.16 -0.35 -0.22 0.00 0.20 -0.01 0.18 0.33 0.27 5 6 -0.04 0.01 0.10 0.10 -0.05 0.12 0.01 0.00 0.01 6 6 0.13 0.03 -0.01 -0.06 0.00 0.02 0.01 0.03 -0.01 7 1 0.25 0.11 0.00 -0.36 -0.17 0.01 0.08 -0.01 -0.02 8 1 0.20 0.05 -0.03 0.06 0.05 0.07 -0.16 -0.03 0.04 9 6 0.02 -0.02 -0.02 -0.02 0.01 -0.02 0.02 -0.05 -0.01 10 1 0.10 0.03 -0.01 -0.17 -0.17 -0.04 -0.02 0.03 -0.01 11 1 0.06 -0.02 -0.05 0.09 0.09 0.12 -0.07 -0.11 -0.10 12 6 -0.09 -0.03 -0.03 0.05 -0.06 0.07 -0.02 0.09 -0.01 13 1 0.08 0.14 -0.02 -0.12 -0.12 0.05 -0.11 -0.02 -0.01 14 1 -0.27 -0.01 0.19 0.13 -0.02 -0.11 0.03 0.09 -0.10 15 6 0.00 -0.02 0.10 0.00 0.10 0.05 -0.07 -0.02 0.08 16 1 0.22 -0.45 -0.03 -0.02 -0.12 -0.03 0.30 -0.30 -0.01 17 1 -0.09 0.24 -0.15 -0.24 0.36 -0.09 0.16 0.01 -0.14 18 1 -0.09 0.09 -0.17 -0.03 -0.05 -0.09 -0.17 0.45 -0.14 19 8 -0.01 0.03 -0.10 -0.01 0.02 -0.13 0.00 0.01 -0.01 20 1 -0.01 0.04 -0.05 -0.03 0.05 0.06 -0.03 0.02 0.12 21 8 0.01 0.01 0.01 -0.01 0.06 -0.04 0.00 -0.06 0.03 22 8 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1056.2522 1090.0428 1100.0812 Red. masses -- 2.2029 1.8005 2.0547 Frc consts -- 1.4480 1.2605 1.4650 IR Inten -- 14.8613 6.2332 0.0492 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.17 -0.25 0.14 0.16 0.19 0.05 0.05 0.04 2 6 -0.02 -0.08 0.05 0.00 0.06 -0.04 -0.04 0.00 -0.02 3 1 0.13 0.25 0.10 -0.08 -0.20 -0.08 -0.02 -0.09 -0.03 4 1 -0.13 -0.05 -0.20 0.06 -0.05 0.10 -0.04 -0.10 -0.03 5 6 0.02 0.07 0.03 -0.01 -0.06 0.02 -0.02 0.05 0.05 6 6 -0.03 0.08 -0.02 0.00 -0.10 0.02 0.12 0.08 0.14 7 1 0.04 -0.14 -0.05 -0.43 -0.11 0.02 -0.14 0.20 0.16 8 1 -0.25 0.02 0.17 0.21 -0.03 -0.15 0.25 0.12 -0.05 9 6 0.13 -0.09 -0.03 0.14 0.06 -0.06 -0.06 -0.08 -0.14 10 1 0.05 0.07 -0.03 0.22 -0.10 -0.06 -0.25 -0.35 -0.17 11 1 0.22 -0.09 -0.16 0.41 0.22 0.18 -0.26 -0.10 0.04 12 6 -0.10 0.16 0.01 -0.13 0.01 0.08 0.04 0.01 0.10 13 1 -0.36 0.03 -0.01 -0.34 0.02 0.06 -0.13 -0.32 0.09 14 1 -0.10 0.23 -0.15 -0.16 0.09 -0.03 0.08 0.16 -0.26 15 6 0.06 -0.01 -0.04 -0.04 0.01 -0.02 -0.02 -0.05 -0.04 16 1 -0.13 0.12 0.01 -0.02 0.11 0.01 0.01 0.13 0.02 17 1 -0.09 -0.01 0.08 0.06 -0.09 0.02 0.15 -0.24 0.07 18 1 0.12 -0.31 0.08 -0.03 0.10 0.02 0.02 0.09 0.10 19 8 -0.02 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 -0.01 20 1 0.03 -0.03 -0.24 -0.02 0.01 0.11 0.04 -0.02 -0.29 21 8 0.00 -0.09 0.04 0.00 0.00 -0.01 -0.01 0.01 -0.03 22 8 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1149.0209 1196.0301 1239.8946 Red. masses -- 1.7587 1.5335 1.7758 Frc consts -- 1.3680 1.2925 1.6085 IR Inten -- 30.8790 1.5776 25.1689 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.21 -0.14 -0.03 -0.05 -0.07 0.08 0.05 -0.08 2 6 0.03 -0.07 -0.02 0.03 -0.01 0.03 -0.08 -0.01 0.01 3 1 -0.11 0.04 0.01 0.06 0.15 0.06 0.09 -0.08 -0.02 4 1 0.02 0.13 -0.01 0.00 0.10 -0.01 -0.13 -0.27 -0.17 5 6 -0.02 0.16 0.04 -0.04 -0.01 -0.11 0.20 0.08 0.03 6 6 0.03 -0.10 -0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.02 7 1 -0.12 -0.01 -0.02 0.34 0.21 0.04 -0.09 -0.06 -0.02 8 1 -0.08 -0.17 -0.17 -0.17 -0.10 -0.09 -0.50 -0.19 0.04 9 6 0.01 0.09 0.01 0.01 0.04 -0.07 0.01 0.04 0.00 10 1 0.12 -0.02 0.02 0.44 0.02 -0.03 0.19 0.05 0.02 11 1 -0.05 0.10 0.11 -0.13 0.05 0.13 -0.31 -0.06 0.01 12 6 -0.04 -0.06 0.00 -0.02 -0.01 0.11 -0.02 -0.03 0.03 13 1 0.01 0.09 0.00 0.11 -0.44 0.16 0.04 -0.08 0.04 14 1 0.01 -0.15 0.12 -0.19 0.27 -0.18 -0.01 -0.03 0.02 15 6 0.00 -0.07 0.01 0.03 0.01 0.05 -0.07 -0.04 -0.03 16 1 0.11 -0.08 0.01 0.02 -0.18 -0.02 0.13 0.15 0.03 17 1 0.12 -0.13 0.00 -0.08 0.15 -0.05 0.18 -0.19 -0.02 18 1 0.00 0.05 0.03 -0.01 -0.08 -0.10 -0.04 0.26 0.09 19 8 -0.02 0.03 0.04 0.00 -0.01 0.03 -0.01 -0.03 -0.03 20 1 0.08 -0.07 -0.75 -0.01 0.00 0.08 -0.04 0.03 0.37 21 8 0.00 0.03 -0.01 -0.03 0.02 -0.04 -0.02 0.02 -0.01 22 8 0.01 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.01 -0.01 31 32 33 A A A Frequencies -- 1254.2876 1267.4011 1278.6179 Red. masses -- 1.5464 1.6972 9.8318 Frc consts -- 1.4334 1.6062 9.4703 IR Inten -- 14.8867 43.5874 28.6141 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 0.09 -0.09 -0.03 0.13 -0.03 -0.02 0.01 2 6 0.01 0.01 -0.05 0.04 0.01 -0.04 0.00 0.00 -0.01 3 1 -0.13 -0.14 -0.07 -0.14 -0.05 -0.04 -0.03 -0.03 -0.01 4 1 0.06 -0.01 0.08 0.10 0.08 0.14 0.00 -0.02 0.01 5 6 0.00 -0.01 0.16 -0.11 -0.04 0.15 0.00 0.02 0.05 6 6 -0.01 0.00 -0.08 0.03 0.03 -0.04 0.00 0.00 -0.01 7 1 0.07 -0.12 -0.10 0.33 0.07 -0.04 0.19 0.08 -0.01 8 1 0.16 0.09 0.09 -0.24 -0.08 0.03 -0.18 -0.08 -0.01 9 6 -0.04 -0.02 0.08 0.03 0.02 -0.05 0.00 0.03 -0.05 10 1 0.18 0.25 0.11 0.25 -0.02 -0.03 0.28 0.06 -0.02 11 1 0.09 0.00 -0.04 -0.41 -0.12 -0.03 -0.22 0.00 0.07 12 6 0.02 0.02 0.00 -0.04 -0.04 0.04 -0.09 0.01 0.06 13 1 0.43 -0.41 0.09 -0.25 0.17 0.00 0.10 -0.26 0.11 14 1 -0.34 0.37 -0.13 0.26 -0.30 0.10 0.19 -0.18 0.00 15 6 0.00 0.00 -0.05 0.05 0.01 -0.06 0.00 -0.01 -0.02 16 1 -0.06 0.16 0.01 -0.18 0.11 -0.02 -0.02 0.05 0.00 17 1 -0.01 -0.10 0.08 -0.13 -0.04 0.15 0.00 -0.05 0.04 18 1 0.05 -0.01 0.11 0.11 -0.16 0.11 0.03 0.00 0.06 19 8 0.00 0.01 -0.03 0.01 0.00 -0.04 0.00 -0.01 -0.02 20 1 0.01 0.00 -0.14 -0.03 0.02 0.18 -0.01 0.01 0.14 21 8 -0.02 -0.02 -0.02 -0.02 0.04 0.01 0.52 -0.09 -0.18 22 8 0.01 0.00 0.00 0.04 -0.01 -0.01 -0.48 0.09 0.16 34 35 36 A A A Frequencies -- 1335.5596 1342.8946 1384.1907 Red. masses -- 1.2119 1.4535 1.3655 Frc consts -- 1.2737 1.5444 1.5414 IR Inten -- 16.0906 7.0810 12.2004 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.06 -0.01 -0.01 0.00 -0.03 -0.10 -0.09 -0.08 2 6 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 -0.01 0.03 3 1 0.07 0.00 0.00 0.02 -0.07 -0.02 -0.20 0.00 0.04 4 1 -0.01 0.01 0.01 -0.01 -0.06 0.00 -0.07 0.03 -0.21 5 6 0.03 -0.06 -0.05 0.09 0.03 0.04 -0.07 0.11 -0.03 6 6 -0.03 0.05 -0.03 -0.10 -0.05 0.00 0.04 0.00 -0.01 7 1 -0.28 -0.24 -0.07 0.48 0.24 0.03 -0.33 -0.08 -0.01 8 1 0.32 0.22 0.11 0.30 0.13 0.02 0.24 0.10 0.05 9 6 0.02 -0.04 0.02 -0.10 -0.06 -0.05 -0.03 -0.03 0.02 10 1 0.44 0.20 0.06 0.37 0.10 -0.01 0.19 0.09 0.04 11 1 -0.42 -0.23 -0.14 0.40 0.14 0.07 0.06 -0.03 -0.06 12 6 -0.02 -0.01 0.04 0.01 0.03 0.02 -0.03 0.02 0.01 13 1 -0.09 -0.03 0.03 -0.17 0.12 -0.02 0.12 -0.13 0.04 14 1 0.14 -0.14 0.05 0.34 -0.19 -0.03 0.17 -0.15 0.03 15 6 0.00 0.00 0.02 -0.03 0.00 -0.01 -0.02 0.04 -0.01 16 1 -0.02 0.00 0.02 0.10 0.03 0.01 0.14 -0.28 -0.10 17 1 -0.03 0.09 -0.07 0.09 -0.06 -0.03 0.20 -0.23 0.13 18 1 -0.04 0.10 -0.08 -0.02 0.02 0.04 0.05 -0.31 0.08 19 8 -0.01 0.02 0.03 -0.01 0.00 0.00 0.02 -0.03 -0.02 20 1 0.03 -0.03 -0.30 0.01 0.00 -0.07 -0.04 0.03 0.45 21 8 0.00 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1399.8627 1416.5916 1421.2095 Red. masses -- 1.3107 1.4022 1.5386 Frc consts -- 1.5133 1.6578 1.8310 IR Inten -- 23.2318 26.0963 3.4421 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.05 0.06 -0.37 -0.17 -0.28 0.09 0.05 0.04 2 6 -0.02 -0.01 -0.01 0.06 0.12 0.06 -0.03 -0.02 -0.02 3 1 0.09 0.08 0.00 -0.23 -0.50 -0.05 0.15 0.06 -0.01 4 1 0.02 0.05 0.09 -0.06 -0.42 -0.30 0.04 0.07 0.15 5 6 0.00 -0.03 0.00 0.02 -0.09 -0.01 0.05 -0.01 0.01 6 6 0.03 0.01 0.01 -0.01 0.02 0.01 -0.11 -0.03 0.01 7 1 -0.07 0.00 0.01 0.09 -0.01 0.01 0.31 0.05 0.01 8 1 -0.17 -0.08 0.01 -0.14 -0.05 -0.03 0.28 0.13 -0.05 9 6 0.00 -0.03 0.01 0.02 0.00 -0.01 0.13 0.03 0.01 10 1 -0.12 -0.03 -0.01 -0.09 -0.05 -0.02 -0.41 -0.14 -0.04 11 1 0.26 0.04 -0.02 0.01 0.00 0.00 -0.30 -0.12 -0.04 12 6 -0.12 0.07 0.00 -0.03 0.01 0.00 -0.06 0.00 0.00 13 1 0.48 -0.37 0.10 0.09 -0.06 0.02 0.21 -0.13 0.04 14 1 0.44 -0.39 0.04 0.07 -0.07 0.01 0.02 -0.08 0.03 15 6 0.02 -0.03 0.01 -0.01 0.04 0.01 -0.05 0.07 -0.02 16 1 -0.10 0.14 0.05 -0.01 -0.10 -0.04 0.25 -0.25 -0.10 17 1 -0.10 0.11 -0.07 0.06 -0.03 0.04 0.19 -0.19 0.11 18 1 -0.02 0.13 -0.07 -0.02 -0.08 -0.04 0.04 -0.26 0.17 19 8 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 20 1 0.01 0.00 -0.07 0.03 -0.01 -0.22 0.01 -0.01 -0.08 21 8 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 22 8 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1436.9408 1479.5009 1488.7463 Red. masses -- 1.4388 1.0680 1.0608 Frc consts -- 1.7503 1.3774 1.3853 IR Inten -- 11.2391 0.3088 2.7241 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.07 0.11 -0.03 0.01 0.26 0.20 0.06 -0.31 2 6 -0.04 0.00 -0.03 0.02 0.00 -0.01 -0.02 -0.01 0.02 3 1 0.27 0.10 -0.02 -0.24 0.19 0.05 0.06 -0.23 -0.03 4 1 0.09 0.00 0.28 -0.04 -0.08 -0.17 -0.04 0.26 -0.02 5 6 0.02 -0.09 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 6 6 0.07 0.05 0.01 0.00 0.04 0.03 0.00 0.01 0.01 7 1 -0.12 -0.16 -0.02 0.11 -0.35 -0.04 0.05 -0.15 -0.02 8 1 -0.39 -0.18 -0.09 -0.01 -0.04 -0.37 0.02 -0.02 -0.17 9 6 -0.08 -0.01 0.00 0.00 -0.03 -0.02 0.01 -0.04 -0.03 10 1 0.21 0.05 0.02 -0.07 0.26 -0.01 -0.15 0.44 -0.01 11 1 0.19 0.08 0.01 -0.03 0.05 0.25 -0.05 0.08 0.43 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.06 0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 14 1 0.02 0.01 -0.01 0.01 -0.02 0.02 0.01 -0.03 0.03 15 6 -0.04 0.10 -0.01 -0.03 -0.02 -0.01 0.02 0.00 -0.02 16 1 0.14 -0.34 -0.14 0.39 0.20 0.06 -0.18 -0.22 -0.08 17 1 0.21 -0.21 0.17 -0.05 0.19 -0.23 -0.18 -0.11 0.28 18 1 0.02 -0.32 0.07 0.08 -0.13 0.28 0.01 0.22 0.03 19 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.02 -0.25 0.00 0.00 -0.02 -0.01 0.00 0.02 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 43 44 45 A A A Frequencies -- 1496.5723 1499.7923 1503.3775 Red. masses -- 1.0663 1.0785 1.0941 Frc consts -- 1.4071 1.4293 1.4570 IR Inten -- 6.9766 2.6222 4.4124 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.12 0.21 0.10 0.03 -0.22 0.05 0.03 0.06 2 6 0.00 0.02 -0.03 -0.01 0.01 0.02 0.00 -0.01 0.00 3 1 0.17 0.18 0.00 0.08 -0.18 -0.03 -0.11 0.05 0.02 4 1 0.12 -0.36 0.21 0.00 0.15 0.04 -0.04 0.03 -0.10 5 6 0.00 0.03 -0.01 -0.02 -0.03 0.00 0.02 0.00 0.01 6 6 0.00 -0.01 -0.01 0.03 -0.02 -0.03 -0.02 0.01 0.02 7 1 -0.06 0.12 0.01 -0.16 0.35 0.04 0.13 -0.18 -0.02 8 1 0.04 0.03 0.14 -0.09 0.00 0.39 0.02 -0.02 -0.23 9 6 0.02 -0.03 -0.02 0.01 -0.01 -0.01 -0.01 0.02 0.01 10 1 -0.15 0.36 -0.01 -0.04 0.10 -0.01 0.04 -0.20 0.00 11 1 -0.10 0.05 0.35 -0.01 0.03 0.11 0.06 -0.01 -0.18 12 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.05 0.04 -0.04 13 1 -0.11 -0.14 -0.02 -0.19 -0.25 -0.02 -0.34 -0.50 -0.04 14 1 -0.05 -0.05 0.18 -0.08 -0.07 0.29 -0.15 -0.13 0.56 15 6 0.01 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 16 1 -0.19 0.03 0.02 0.38 0.13 0.04 -0.15 -0.07 -0.02 17 1 0.21 -0.06 -0.07 -0.09 0.16 -0.15 0.00 -0.07 0.10 18 1 -0.08 -0.08 -0.28 0.09 -0.12 0.31 -0.03 0.08 -0.09 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.05 0.02 0.00 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1508.5392 1521.0584 3034.5125 Red. masses -- 1.1017 1.0546 1.0574 Frc consts -- 1.4771 1.4375 5.7367 IR Inten -- 5.0079 7.1169 9.4987 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.13 -0.33 0.23 0.08 -0.22 0.11 -0.21 0.03 2 6 -0.02 0.03 0.00 -0.01 -0.01 0.02 0.00 0.02 0.01 3 1 0.49 -0.23 -0.08 -0.04 -0.19 -0.02 -0.01 0.04 -0.18 4 1 0.15 -0.13 0.40 -0.06 0.30 -0.07 -0.14 0.00 0.06 5 6 -0.05 0.05 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.00 6 6 0.00 0.02 0.02 0.00 0.01 0.00 0.02 -0.04 -0.04 7 1 0.06 -0.28 -0.03 0.07 -0.08 -0.01 0.02 -0.11 0.62 8 1 0.11 0.01 -0.30 -0.03 -0.03 -0.10 -0.27 0.62 -0.11 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.11 0.01 -0.02 0.04 0.00 0.00 0.00 -0.06 11 1 0.02 -0.03 -0.13 -0.04 0.01 0.05 0.02 -0.06 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 14 1 -0.01 0.00 0.02 -0.01 0.00 0.00 0.01 0.01 0.01 15 6 0.01 -0.03 0.00 -0.01 0.01 0.04 0.00 0.00 0.00 16 1 0.12 0.13 0.05 -0.11 0.27 0.10 0.00 0.01 -0.03 17 1 -0.07 0.11 -0.11 0.46 0.00 -0.35 0.01 0.01 0.01 18 1 0.04 -0.01 0.10 -0.11 -0.36 -0.39 -0.03 0.00 0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.02 0.01 0.16 0.00 0.00 0.01 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 49 50 51 A A A Frequencies -- 3041.3407 3058.0913 3065.1291 Red. masses -- 1.0392 1.0363 1.0615 Frc consts -- 5.6635 5.7102 5.8758 IR Inten -- 29.7820 10.8035 9.3999 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.58 -0.08 -0.04 0.08 -0.01 0.00 0.01 0.00 2 6 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.03 -0.11 0.48 0.00 -0.01 0.05 0.00 0.00 -0.01 4 1 0.41 0.02 -0.17 0.05 0.00 -0.02 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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 7 1 0.01 -0.04 0.21 0.00 -0.01 0.07 0.01 -0.03 0.21 8 1 -0.09 0.21 -0.04 -0.03 0.07 -0.01 0.03 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.05 -0.02 10 1 0.00 0.00 -0.03 0.00 0.00 0.03 -0.03 -0.03 0.43 11 1 0.01 -0.03 0.01 -0.02 0.07 -0.02 -0.20 0.62 -0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 0.03 0.35 14 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.22 -0.29 -0.16 15 6 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 16 1 0.00 0.03 -0.09 -0.01 -0.18 0.60 0.00 0.02 -0.07 17 1 0.03 0.05 0.04 -0.24 -0.35 -0.29 0.01 0.01 0.01 18 1 -0.07 -0.01 0.02 0.52 0.05 -0.17 -0.05 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 52 53 54 A A A Frequencies -- 3070.5270 3075.3322 3112.2892 Red. masses -- 1.0597 1.0995 1.1013 Frc consts -- 5.8864 6.1265 6.2851 IR Inten -- 20.6986 10.2534 4.9766 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.03 0.05 -0.01 0.24 -0.48 0.06 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 0.05 -0.04 3 1 0.00 0.00 0.00 0.00 0.01 -0.07 0.02 -0.09 0.50 4 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.23 0.02 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.06 -0.06 0.00 -0.01 0.01 7 1 0.00 0.01 -0.03 0.01 -0.10 0.67 0.00 0.01 -0.07 8 1 0.00 -0.01 0.00 0.26 -0.58 0.08 -0.02 0.05 -0.01 9 6 -0.01 0.02 0.03 0.00 0.00 0.02 0.01 -0.03 0.04 10 1 0.03 0.03 -0.43 0.03 0.02 -0.30 0.04 0.02 -0.43 11 1 0.11 -0.32 0.10 -0.01 0.01 0.00 -0.11 0.35 -0.10 12 6 0.03 0.03 -0.04 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 13 1 -0.08 0.05 0.66 0.01 -0.01 -0.08 -0.01 0.00 0.05 14 1 -0.28 -0.36 -0.20 0.07 0.09 0.05 0.10 0.13 0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.03 17 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 18 1 0.02 0.00 -0.01 0.02 0.00 0.00 -0.02 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 1 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 55 56 57 A A A Frequencies -- 3114.9804 3129.1539 3131.7071 Red. masses -- 1.1018 1.1090 1.1029 Frc consts -- 6.2986 6.3981 6.3733 IR Inten -- 41.3585 21.3618 0.5228 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.37 0.04 0.01 -0.01 0.00 0.04 -0.10 0.02 2 6 -0.03 0.04 -0.03 0.00 0.00 0.00 -0.05 0.00 0.05 3 1 0.02 -0.07 0.38 0.00 0.00 -0.01 -0.03 0.09 -0.41 4 1 0.20 0.02 -0.09 0.03 0.00 -0.01 0.58 0.03 -0.23 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 0.19 0.00 -0.01 0.05 0.00 0.00 0.00 8 1 0.06 -0.15 0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 9 6 -0.01 0.04 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 10 1 -0.04 -0.02 0.51 -0.03 -0.01 0.28 0.00 0.00 -0.01 11 1 0.14 -0.44 0.12 0.03 -0.10 0.03 0.00 0.00 0.00 12 6 0.01 0.02 0.01 -0.03 -0.05 -0.07 0.00 0.00 0.00 13 1 0.01 0.00 -0.09 -0.09 0.04 0.63 0.00 0.00 -0.01 14 1 -0.14 -0.18 -0.09 0.40 0.51 0.26 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.05 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.13 0.42 17 1 0.00 0.01 0.00 0.01 0.01 0.01 0.03 0.04 0.02 18 1 0.05 0.00 -0.02 0.03 0.00 -0.01 -0.45 -0.04 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 58 59 60 A A A Frequencies -- 3136.9634 3142.0454 3879.5938 Red. masses -- 1.1022 1.1020 1.0661 Frc consts -- 6.3902 6.4101 9.4543 IR Inten -- 42.5516 23.3665 19.0912 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.06 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.07 -0.37 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.48 0.03 -0.19 0.05 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 0.07 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 0.06 -0.06 -0.04 -0.05 0.00 0.00 0.00 16 1 0.00 0.16 -0.52 -0.02 -0.09 0.27 0.00 0.00 0.00 17 1 -0.06 -0.09 -0.06 0.38 0.59 0.47 0.00 0.00 0.00 18 1 0.49 0.04 -0.15 0.41 0.03 -0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.91 0.17 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 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 539.156252626.774802752.77698 X 0.99987 0.01401 0.00826 Y -0.01425 0.99944 0.03041 Z -0.00783 -0.03052 0.99950 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16065 0.03297 0.03146 Rotational constants (GHZ): 3.34734 0.68706 0.65561 Zero-point vibrational energy 500909.6 (Joules/Mol) 119.72026 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.63 80.10 127.81 210.75 256.69 (Kelvin) 340.16 370.79 402.47 446.45 486.53 514.50 529.74 616.51 683.02 735.77 849.11 1083.94 1132.45 1265.23 1304.90 1358.85 1377.50 1412.53 1457.89 1519.71 1568.33 1582.77 1653.18 1720.82 1783.93 1804.64 1823.51 1839.64 1921.57 1932.12 1991.54 2014.09 2038.16 2044.80 2067.43 2128.67 2141.97 2153.23 2157.86 2163.02 2170.45 2188.46 4365.98 4375.81 4399.91 4410.03 4417.80 4424.71 4477.88 4481.76 4502.15 4505.82 4513.39 4520.70 5581.86 Zero-point correction= 0.190786 (Hartree/Particle) Thermal correction to Energy= 0.201817 Thermal correction to Enthalpy= 0.202761 Thermal correction to Gibbs Free Energy= 0.153075 Sum of electronic and zero-point Energies= -461.855295 Sum of electronic and thermal Energies= -461.844264 Sum of electronic and thermal Enthalpies= -461.843320 Sum of electronic and thermal Free Energies= -461.893007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.642 39.598 104.574 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.746 Vibrational 124.865 33.636 32.881 Vibration 1 0.594 1.981 5.189 Vibration 2 0.596 1.975 4.605 Vibration 3 0.602 1.957 3.686 Vibration 4 0.617 1.906 2.717 Vibration 5 0.629 1.869 2.345 Vibration 6 0.655 1.785 1.830 Vibration 7 0.667 1.750 1.677 Vibration 8 0.680 1.711 1.535 Vibration 9 0.699 1.654 1.361 Vibration 10 0.718 1.599 1.221 Vibration 11 0.733 1.560 1.133 Vibration 12 0.741 1.538 1.087 Vibration 13 0.790 1.408 0.864 Vibration 14 0.831 1.306 0.724 Vibration 15 0.866 1.225 0.630 Vibration 16 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.389601D-70 -70.409380 -162.123589 Total V=0 0.221857D+18 17.346074 39.940811 Vib (Bot) 0.456702D-84 -84.340367 -194.200871 Vib (Bot) 1 0.499178D+01 0.698255 1.607792 Vib (Bot) 2 0.371104D+01 0.569496 1.311313 Vib (Bot) 3 0.231505D+01 0.364561 0.839432 Vib (Bot) 4 0.138568D+01 0.141662 0.326189 Vib (Bot) 5 0.112641D+01 0.051697 0.119036 Vib (Bot) 6 0.830716D+00 -0.080548 -0.185468 Vib (Bot) 7 0.754521D+00 -0.122328 -0.281672 Vib (Bot) 8 0.687411D+00 -0.162784 -0.374823 Vib (Bot) 9 0.609286D+00 -0.215179 -0.495467 Vib (Bot) 10 0.549744D+00 -0.259840 -0.598303 Vib (Bot) 11 0.513385D+00 -0.289557 -0.666729 Vib (Bot) 12 0.495084D+00 -0.305321 -0.703028 Vib (Bot) 13 0.407104D+00 -0.390294 -0.898686 Vib (Bot) 14 0.353892D+00 -0.451129 -1.038764 Vib (Bot) 15 0.318125D+00 -0.497403 -1.145312 Vib (Bot) 16 0.255572D+00 -0.592487 -1.364253 Vib (V=0) 0.260068D+04 3.415087 7.863529 Vib (V=0) 1 0.551676D+01 0.741684 1.707790 Vib (V=0) 2 0.424458D+01 0.627834 1.445642 Vib (V=0) 3 0.286843D+01 0.457644 1.053765 Vib (V=0) 4 0.197313D+01 0.295155 0.679619 Vib (V=0) 5 0.173240D+01 0.238647 0.549505 Vib (V=0) 6 0.146958D+01 0.167194 0.384978 Vib (V=0) 7 0.140515D+01 0.147724 0.340146 Vib (V=0) 8 0.135002D+01 0.130340 0.300119 Vib (V=0) 9 0.128818D+01 0.109977 0.253231 Vib (V=0) 10 0.124311D+01 0.094511 0.217620 Vib (V=0) 11 0.121663D+01 0.085160 0.196088 Vib (V=0) 12 0.120364D+01 0.080496 0.185350 Vib (V=0) 13 0.114477D+01 0.058720 0.135207 Vib (V=0) 14 0.111257D+01 0.046327 0.106671 Vib (V=0) 15 0.109262D+01 0.038471 0.088582 Vib (V=0) 16 0.106153D+01 0.025933 0.059712 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.706807D+06 5.849301 13.468513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006477 0.000010222 -0.000004896 2 6 -0.000013327 0.000002357 0.000013907 3 1 0.000000482 -0.000006323 0.000005778 4 1 0.000015150 -0.000003784 -0.000010822 5 6 0.000017617 0.000022540 -0.000122154 6 6 -0.000019845 -0.000001431 0.000036972 7 1 0.000005905 -0.000002447 0.000005939 8 1 -0.000003321 0.000010184 -0.000006151 9 6 0.000016086 -0.000006417 -0.000013142 10 1 0.000002922 0.000009741 -0.000011065 11 1 0.000000721 -0.000009972 0.000010541 12 6 -0.000024225 0.000087307 -0.000064912 13 1 -0.000004794 -0.000011680 0.000028425 14 1 -0.000016179 -0.000023491 0.000013222 15 6 0.000007482 -0.000000123 0.000014078 16 1 -0.000002282 -0.000003855 0.000014109 17 1 -0.000010056 -0.000004248 -0.000011312 18 1 0.000011722 -0.000000877 0.000000582 19 8 0.000000363 -0.000054006 0.000079965 20 1 -0.000005584 0.000032939 -0.000003459 21 8 0.000089754 -0.000057532 0.000012267 22 8 -0.000062114 0.000010898 0.000012128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122154 RMS 0.000030386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079209 RMS 0.000013910 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 --- 0.00177 0.00198 0.00233 0.00303 0.00314 Eigenvalues --- 0.00367 0.00470 0.03304 0.03707 0.03824 Eigenvalues --- 0.03920 0.04332 0.04437 0.04500 0.04572 Eigenvalues --- 0.04588 0.04628 0.06003 0.06714 0.06885 Eigenvalues --- 0.07342 0.07596 0.09222 0.10146 0.12155 Eigenvalues --- 0.12206 0.12535 0.12607 0.13020 0.13770 Eigenvalues --- 0.14276 0.14987 0.16361 0.18170 0.19023 Eigenvalues --- 0.19521 0.21018 0.22778 0.26791 0.27661 Eigenvalues --- 0.28336 0.29123 0.29830 0.32106 0.32936 Eigenvalues --- 0.33531 0.33568 0.33595 0.33789 0.34061 Eigenvalues --- 0.34107 0.34179 0.34366 0.34568 0.34642 Eigenvalues --- 0.34911 0.34950 0.37172 0.53912 0.54184 Angle between quadratic step and forces= 77.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059755 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00001 0.00000 -0.00004 -0.00004 2.06434 R2 2.06093 -0.00001 0.00000 -0.00001 -0.00001 2.06091 R3 2.05891 -0.00002 0.00000 -0.00006 -0.00006 2.05885 R4 2.88462 0.00000 0.00000 -0.00003 -0.00003 2.88460 R5 2.90318 -0.00002 0.00000 -0.00017 -0.00017 2.90301 R6 2.87617 -0.00001 0.00000 -0.00008 -0.00008 2.87609 R7 2.69807 0.00008 0.00000 0.00032 0.00032 2.69839 R8 2.06668 -0.00001 0.00000 -0.00001 -0.00001 2.06668 R9 2.06723 -0.00001 0.00000 -0.00003 -0.00003 2.06720 R10 2.88086 -0.00001 0.00000 -0.00004 -0.00004 2.88082 R11 2.06173 -0.00001 0.00000 -0.00002 -0.00002 2.06171 R12 2.06234 -0.00001 0.00000 -0.00003 -0.00003 2.06231 R13 2.85540 -0.00002 0.00000 -0.00008 -0.00008 2.85532 R14 2.06081 -0.00003 0.00000 -0.00012 -0.00012 2.06069 R15 2.05905 -0.00002 0.00000 -0.00006 -0.00006 2.05899 R16 2.73845 0.00006 0.00000 0.00033 0.00033 2.73878 R17 2.06052 -0.00001 0.00000 -0.00003 -0.00003 2.06048 R18 2.05760 -0.00001 0.00000 -0.00005 -0.00005 2.05755 R19 2.05850 -0.00001 0.00000 -0.00003 -0.00003 2.05846 R20 1.81171 -0.00003 0.00000 -0.00006 -0.00006 1.81166 R21 2.45695 -0.00006 0.00000 -0.00015 -0.00015 2.45680 A1 1.88177 0.00000 0.00000 -0.00004 -0.00004 1.88173 A2 1.89278 0.00000 0.00000 -0.00003 -0.00003 1.89274 A3 1.93264 0.00000 0.00000 -0.00001 -0.00001 1.93262 A4 1.89598 0.00000 0.00000 -0.00001 -0.00001 1.89597 A5 1.93841 0.00000 0.00000 0.00004 0.00004 1.93845 A6 1.92100 0.00001 0.00000 0.00005 0.00005 1.92105 A7 1.91049 0.00000 0.00000 0.00007 0.00007 1.91056 A8 1.92602 0.00000 0.00000 0.00003 0.00003 1.92604 A9 1.91479 0.00000 0.00000 -0.00011 -0.00011 1.91467 A10 1.95537 0.00000 0.00000 0.00016 0.00016 1.95553 A11 1.91806 0.00000 0.00000 -0.00005 -0.00005 1.91801 A12 1.83793 0.00000 0.00000 -0.00010 -0.00010 1.83782 A13 1.89984 0.00000 0.00000 -0.00001 -0.00001 1.89982 A14 1.88091 -0.00001 0.00000 0.00002 0.00002 1.88093 A15 2.00199 0.00002 0.00000 0.00019 0.00019 2.00218 A16 1.85535 0.00000 0.00000 -0.00012 -0.00012 1.85523 A17 1.91398 -0.00001 0.00000 -0.00012 -0.00012 1.91387 A18 1.90595 0.00000 0.00000 0.00001 0.00001 1.90596 A19 1.91810 0.00001 0.00000 0.00011 0.00011 1.91821 A20 1.92761 0.00000 0.00000 0.00000 0.00000 1.92761 A21 1.97349 0.00000 0.00000 -0.00002 -0.00002 1.97347 A22 1.86307 0.00000 0.00000 -0.00013 -0.00013 1.86294 A23 1.90946 0.00000 0.00000 0.00001 0.00001 1.90947 A24 1.86832 0.00000 0.00000 0.00001 0.00001 1.86833 A25 1.96689 0.00000 0.00000 0.00014 0.00014 1.96703 A26 1.95915 -0.00001 0.00000 -0.00006 -0.00006 1.95909 A27 1.88557 0.00001 0.00000 0.00000 0.00000 1.88557 A28 1.90833 0.00001 0.00000 0.00026 0.00026 1.90859 A29 1.87022 -0.00001 0.00000 -0.00016 -0.00016 1.87005 A30 1.86876 -0.00001 0.00000 -0.00020 -0.00020 1.86856 A31 1.93040 0.00000 0.00000 -0.00001 -0.00001 1.93039 A32 1.93523 0.00001 0.00000 0.00014 0.00014 1.93537 A33 1.91931 0.00000 0.00000 -0.00008 -0.00008 1.91923 A34 1.89934 -0.00001 0.00000 -0.00002 -0.00002 1.89932 A35 1.89581 0.00000 0.00000 -0.00001 -0.00001 1.89579 A36 1.88263 0.00000 0.00000 -0.00002 -0.00002 1.88261 A37 1.89695 0.00000 0.00000 -0.00003 -0.00003 1.89692 A38 1.95231 0.00000 0.00000 0.00001 0.00001 1.95232 D1 0.99663 0.00000 0.00000 0.00003 0.00003 0.99666 D2 -3.12681 0.00000 0.00000 0.00030 0.00030 -3.12651 D3 -1.10936 0.00000 0.00000 0.00012 0.00012 -1.10924 D4 -1.09358 0.00000 0.00000 0.00006 0.00006 -1.09352 D5 1.06617 0.00001 0.00000 0.00033 0.00033 1.06650 D6 3.08362 0.00000 0.00000 0.00016 0.00016 3.08377 D7 3.08926 0.00000 0.00000 0.00001 0.00001 3.08927 D8 -1.03418 0.00000 0.00000 0.00028 0.00028 -1.03389 D9 0.98327 0.00000 0.00000 0.00010 0.00010 0.98338 D10 0.99861 0.00000 0.00000 -0.00037 -0.00037 0.99824 D11 -1.00664 0.00000 0.00000 -0.00024 -0.00024 -1.00688 D12 -3.13324 0.00000 0.00000 -0.00039 -0.00039 -3.13363 D13 -1.14377 0.00000 0.00000 -0.00057 -0.00057 -1.14433 D14 3.13416 0.00000 0.00000 -0.00044 -0.00044 3.13373 D15 1.00757 -0.00001 0.00000 -0.00059 -0.00059 1.00698 D16 3.10261 0.00000 0.00000 -0.00050 -0.00050 3.10211 D17 1.09736 0.00000 0.00000 -0.00037 -0.00037 1.09698 D18 -1.02924 -0.00001 0.00000 -0.00053 -0.00053 -1.02976 D19 -1.14998 0.00000 0.00000 0.00061 0.00061 -1.14937 D20 3.02448 0.00000 0.00000 0.00054 0.00054 3.02502 D21 0.94391 0.00000 0.00000 0.00053 0.00053 0.94443 D22 0.98358 0.00000 0.00000 0.00083 0.00083 0.98440 D23 -1.12515 0.00000 0.00000 0.00076 0.00076 -1.12439 D24 3.07746 0.00000 0.00000 0.00075 0.00075 3.07821 D25 3.06808 0.00000 0.00000 0.00079 0.00079 3.06886 D26 0.95935 0.00000 0.00000 0.00072 0.00072 0.96007 D27 -1.12123 0.00000 0.00000 0.00071 0.00071 -1.12052 D28 0.98937 0.00001 0.00000 0.00162 0.00162 0.99099 D29 -1.11203 0.00001 0.00000 0.00164 0.00164 -1.11039 D30 3.06203 0.00000 0.00000 0.00154 0.00154 3.06356 D31 0.84316 0.00000 0.00000 0.00034 0.00034 0.84350 D32 -1.20783 0.00000 0.00000 0.00042 0.00042 -1.20741 D33 2.98229 0.00000 0.00000 0.00042 0.00042 2.98271 D34 2.98690 0.00000 0.00000 0.00037 0.00037 2.98727 D35 0.93591 0.00000 0.00000 0.00046 0.00046 0.93636 D36 -1.15716 0.00000 0.00000 0.00046 0.00046 -1.15670 D37 -1.26974 0.00000 0.00000 0.00017 0.00017 -1.26957 D38 2.96245 0.00000 0.00000 0.00026 0.00026 2.96271 D39 0.86939 0.00000 0.00000 0.00026 0.00026 0.86964 D40 0.88772 -0.00001 0.00000 -0.00020 -0.00020 0.88752 D41 3.05162 0.00000 0.00000 0.00020 0.00020 3.05182 D42 -1.17510 0.00000 0.00000 -0.00008 -0.00008 -1.17517 D43 3.03166 0.00000 0.00000 -0.00006 -0.00006 3.03160 D44 -1.08763 0.00001 0.00000 0.00034 0.00034 -1.08728 D45 0.96884 0.00000 0.00000 0.00007 0.00007 0.96890 D46 -1.23898 -0.00001 0.00000 -0.00020 -0.00020 -1.23918 D47 0.92492 0.00001 0.00000 0.00020 0.00020 0.92512 D48 2.98138 0.00000 0.00000 -0.00007 -0.00007 2.98131 D49 3.04239 0.00000 0.00000 -0.00256 -0.00256 3.03983 D50 0.91868 0.00000 0.00000 -0.00262 -0.00262 0.91606 D51 -1.12714 -0.00001 0.00000 -0.00274 -0.00274 -1.12988 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 10:43:10 2018.