Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182093/Gau-17267.inp" -scrdir="/scratch/8182093/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17279. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-avtz-r01.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.82997 -1.21788 -1.99511 6 1.54583 -1.34483 -1.17709 1 1.51435 -2.38742 -0.84019 1 2.54532 -1.14106 -1.57331 6 1.24288 -0.40229 -0.00441 6 -0.11244 -0.70201 0.67817 1 -0.27278 0.01964 1.48621 1 -0.03562 -1.68781 1.1553 6 -1.36374 -0.73299 -0.20079 1 -1.21393 -1.34387 -1.09544 6 -2.61718 -1.18047 0.54397 1 -2.80041 -0.53913 1.41151 1 -2.49251 -2.21212 0.89123 1 -3.49203 -1.14215 -0.11328 6 2.3684 -0.45606 1.03719 1 2.46142 -1.46719 1.45116 1 2.17613 0.24044 1.85792 1 3.32066 -0.1832 0.57056 8 1.23017 0.89102 -0.65793 8 1.04821 1.94056 0.32652 1 0.11393 2.18914 0.15989 8 -1.62283 0.59045 -0.82052 8 -1.78518 1.55103 0.07334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5347 estimate D2E/DX2 ! ! R5 R(5,6) 1.5468 estimate D2E/DX2 ! ! R6 R(5,15) 1.5345 estimate D2E/DX2 ! ! R7 R(5,19) 1.4491 estimate D2E/DX2 ! ! R8 R(6,7) 1.0952 estimate D2E/DX2 ! ! R9 R(6,8) 1.0979 estimate D2E/DX2 ! ! R10 R(6,9) 1.5295 estimate D2E/DX2 ! ! R11 R(9,10) 1.0936 estimate D2E/DX2 ! ! R12 R(9,11) 1.5251 estimate D2E/DX2 ! ! R13 R(9,22) 1.4841 estimate D2E/DX2 ! ! R14 R(11,12) 1.0943 estimate D2E/DX2 ! ! R15 R(11,13) 1.0956 estimate D2E/DX2 ! ! R16 R(11,14) 1.0949 estimate D2E/DX2 ! ! R17 R(15,16) 1.0965 estimate D2E/DX2 ! ! R18 R(15,17) 1.0935 estimate D2E/DX2 ! ! R19 R(15,18) 1.095 estimate D2E/DX2 ! ! R20 R(19,20) 1.4504 estimate D2E/DX2 ! ! R21 R(20,21) 0.981 estimate D2E/DX2 ! ! R22 R(22,23) 1.3221 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7402 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.7705 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.7631 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3391 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.0982 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0353 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.0255 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.6315 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.8443 estimate D2E/DX2 ! ! A10 A(6,5,15) 109.6551 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.3622 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.1108 estimate D2E/DX2 ! ! A13 A(5,6,7) 109.0369 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7251 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.8509 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3352 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.5166 estimate D2E/DX2 ! ! A18 A(8,6,9) 106.7872 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.6761 estimate D2E/DX2 ! ! A20 A(6,9,11) 113.434 estimate D2E/DX2 ! ! A21 A(6,9,22) 111.3909 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.3755 estimate D2E/DX2 ! ! A23 A(10,9,22) 100.3947 estimate D2E/DX2 ! ! A24 A(11,9,22) 108.7882 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.6581 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.7265 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.6883 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6398 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7587 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3082 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.5363 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9891 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.8695 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5965 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4752 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3032 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.9264 estimate D2E/DX2 ! ! A38 A(19,20,21) 100.8089 estimate D2E/DX2 ! ! A39 A(9,22,23) 112.7683 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 64.6578 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -171.9385 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -54.9153 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -56.3026 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 67.1011 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -175.8758 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -175.6472 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -52.2435 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 64.7796 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -178.6915 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 66.307 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -54.4779 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 57.3672 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -57.6343 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -178.4192 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -64.7562 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -179.7577 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 59.4574 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -61.4991 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.9395 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 58.1839 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 63.8305 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -56.7309 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -176.4865 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -173.3023 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 66.1363 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -53.6193 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -175.9558 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 63.303 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -58.5565 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 48.4162 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 173.9108 estimate D2E/DX2 ! ! D33 D(5,6,9,22) -62.943 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 172.8888 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -61.6167 estimate D2E/DX2 ! ! D36 D(7,6,9,22) 61.5295 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -72.853 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 52.6415 estimate D2E/DX2 ! ! D39 D(8,6,9,22) 175.7877 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 56.7457 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -63.1267 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 177.393 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -177.0676 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 63.06 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -56.4203 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -67.8197 estimate D2E/DX2 ! ! D47 D(22,9,11,13) 172.308 estimate D2E/DX2 ! ! D48 D(22,9,11,14) 52.8276 estimate D2E/DX2 ! ! D49 D(6,9,22,23) -58.8646 estimate D2E/DX2 ! ! D50 D(10,9,22,23) -177.2344 estimate D2E/DX2 ! ! D51 D(11,9,22,23) 66.897 estimate D2E/DX2 ! ! D52 D(5,19,20,21) -105.5257 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.829967 -1.217877 -1.995109 2 6 0 1.545832 -1.344826 -1.177091 3 1 0 1.514346 -2.387416 -0.840191 4 1 0 2.545317 -1.141055 -1.573307 5 6 0 1.242878 -0.402286 -0.004407 6 6 0 -0.112442 -0.702013 0.678167 7 1 0 -0.272779 0.019638 1.486205 8 1 0 -0.035616 -1.687814 1.155303 9 6 0 -1.363741 -0.732989 -0.200794 10 1 0 -1.213925 -1.343874 -1.095439 11 6 0 -2.617176 -1.180470 0.543965 12 1 0 -2.800410 -0.539129 1.411512 13 1 0 -2.492509 -2.212124 0.891230 14 1 0 -3.492033 -1.142149 -0.113283 15 6 0 2.368400 -0.456063 1.037188 16 1 0 2.461419 -1.467193 1.451164 17 1 0 2.176130 0.240440 1.857919 18 1 0 3.320656 -0.183200 0.570559 19 8 0 1.230169 0.891021 -0.657926 20 8 0 1.048214 1.940562 0.326524 21 1 0 0.113928 2.189143 0.159891 22 8 0 -1.622829 0.590445 -0.820515 23 8 0 -1.785179 1.551032 0.073339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094410 0.000000 3 H 1.780458 1.096124 0.000000 4 H 1.768119 1.094294 1.775887 0.000000 5 C 2.190566 1.534715 2.170938 2.168773 0.000000 6 C 2.881086 2.570032 2.791493 3.510780 1.546815 7 H 3.855780 3.501750 3.794713 4.318505 2.167293 8 H 3.300783 2.838781 2.621797 3.795454 2.152221 9 C 2.875246 3.129395 3.380731 4.163057 2.634842 10 H 2.236689 2.760965 2.932165 3.794917 2.848301 11 C 4.281482 4.507736 4.521292 5.579940 3.975714 12 H 5.024480 5.122483 5.206097 6.152094 4.286226 13 H 4.512020 4.619346 4.368459 5.709713 4.246268 14 H 4.714519 5.152946 5.209886 6.211382 4.793603 15 C 3.484532 2.523797 2.825612 2.704662 1.534474 16 H 3.821072 2.785857 2.644630 3.043161 2.176593 17 H 4.334128 3.481613 3.824053 3.717276 2.179980 18 H 3.722464 2.748391 3.179865 2.472812 2.166967 19 O 2.528966 2.316935 3.295774 2.587831 1.449100 20 O 3.925984 3.647226 4.506650 3.917530 2.374099 21 H 4.094450 4.040644 4.889399 4.472790 2.831435 22 O 3.265870 3.729991 4.325495 4.575831 3.140672 23 O 4.334088 4.587505 5.218503 5.358355 3.604251 6 7 8 9 10 6 C 0.000000 7 H 1.095177 0.000000 8 H 1.097891 1.755316 0.000000 9 C 1.529471 2.145370 2.124760 0.000000 10 H 2.184246 3.067541 2.563698 1.093625 0.000000 11 C 2.553551 2.797190 2.701034 1.525124 2.164130 12 H 2.790967 2.589733 3.004864 2.168209 3.073980 13 H 2.826756 3.203429 2.526056 2.157423 2.517040 14 H 3.498821 3.777791 3.722080 2.169031 2.488996 15 C 2.518723 2.720980 2.703785 3.941848 4.262553 16 H 2.794241 3.112512 2.524161 4.230824 4.473092 17 H 2.741823 2.486781 3.017226 4.209103 4.767059 18 H 3.473746 3.713802 3.724292 4.779208 4.968414 19 O 2.474976 2.759612 3.397117 3.094309 3.340624 20 O 2.907572 2.603811 3.876425 3.639157 4.234002 21 H 2.945953 2.572043 4.005497 3.294306 3.977594 22 O 2.489531 2.733023 3.407868 1.484136 1.996090 23 O 2.870554 2.574628 3.836892 2.338699 3.173776 11 12 13 14 15 11 C 0.000000 12 H 1.094317 0.000000 13 H 1.095648 1.778878 0.000000 14 H 1.094906 1.779600 1.775652 0.000000 15 C 5.062016 5.183012 5.170444 6.011570 0.000000 16 H 5.166948 5.343194 5.040818 6.164149 1.096546 17 H 5.169259 5.056971 5.361506 6.158349 1.093473 18 H 6.021055 6.188807 6.165408 6.913751 1.094983 19 O 4.531852 4.751155 5.087998 5.170068 2.446143 20 O 4.819046 4.705101 5.486384 5.505486 2.826968 21 H 4.354392 4.183705 5.167158 4.916817 3.584607 22 O 2.446768 2.764883 3.397176 2.644992 4.525058 23 O 2.893927 2.681450 3.915432 3.193963 4.712712 16 17 18 19 20 16 H 0.000000 17 H 1.778440 0.000000 18 H 1.778311 1.773896 0.000000 19 O 3.394909 2.765425 2.652030 0.000000 20 O 3.856781 2.551035 3.119922 1.450443 0.000000 21 H 4.532868 3.306572 4.009958 1.897351 0.981045 22 O 5.106416 4.661395 5.193424 2.873391 3.205150 23 O 5.389033 4.538099 5.415195 3.172174 2.871228 21 22 23 21 H 0.000000 22 O 2.556043 0.000000 23 O 2.005314 1.322142 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.829967 -1.217877 1.995109 2 6 0 -1.545832 -1.344826 1.177091 3 1 0 -1.514346 -2.387416 0.840191 4 1 0 -2.545317 -1.141055 1.573307 5 6 0 -1.242878 -0.402286 0.004407 6 6 0 0.112442 -0.702013 -0.678167 7 1 0 0.272779 0.019638 -1.486205 8 1 0 0.035616 -1.687814 -1.155303 9 6 0 1.363741 -0.732989 0.200794 10 1 0 1.213925 -1.343874 1.095439 11 6 0 2.617176 -1.180470 -0.543965 12 1 0 2.800410 -0.539129 -1.411512 13 1 0 2.492509 -2.212124 -0.891230 14 1 0 3.492033 -1.142148 0.113283 15 6 0 -2.368400 -0.456063 -1.037188 16 1 0 -2.461419 -1.467193 -1.451164 17 1 0 -2.176130 0.240440 -1.857919 18 1 0 -3.320656 -0.183200 -0.570559 19 8 0 -1.230169 0.891021 0.657926 20 8 0 -1.048214 1.940562 -0.326524 21 1 0 -0.113928 2.189143 -0.159891 22 8 0 1.622829 0.590445 0.820515 23 8 0 1.785179 1.551032 -0.073339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8208212 1.0254414 0.8258963 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.6255218332 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.6093013713 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.74D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184769134 A.U. after 19 cycles NFock= 19 Conv=0.90D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38214 -19.33190 -19.30640 -19.29861 -10.37052 Alpha occ. eigenvalues -- -10.36125 -10.30431 -10.30016 -10.28955 -10.27930 Alpha occ. eigenvalues -- -1.30103 -1.21255 -1.01751 -0.99210 -0.90156 Alpha occ. eigenvalues -- -0.86366 -0.80597 -0.79801 -0.71089 -0.66748 Alpha occ. eigenvalues -- -0.62187 -0.62113 -0.60022 -0.58093 -0.56726 Alpha occ. eigenvalues -- -0.55764 -0.53265 -0.51590 -0.49832 -0.49411 Alpha occ. eigenvalues -- -0.48280 -0.47793 -0.47004 -0.46872 -0.45475 Alpha occ. eigenvalues -- -0.43182 -0.42166 -0.38862 -0.37838 -0.37475 Alpha occ. eigenvalues -- -0.34645 Alpha virt. eigenvalues -- 0.02447 0.03396 0.03430 0.04248 0.05035 Alpha virt. eigenvalues -- 0.05253 0.05784 0.05908 0.06582 0.07372 Alpha virt. eigenvalues -- 0.07557 0.07929 0.09524 0.09772 0.10407 Alpha virt. eigenvalues -- 0.10648 0.10887 0.11183 0.11447 0.11601 Alpha virt. eigenvalues -- 0.12759 0.12977 0.13459 0.14021 0.14397 Alpha virt. eigenvalues -- 0.14618 0.14715 0.14956 0.15368 0.16023 Alpha virt. eigenvalues -- 0.16363 0.16835 0.17166 0.17436 0.18608 Alpha virt. eigenvalues -- 0.18620 0.19032 0.19454 0.20500 0.20904 Alpha virt. eigenvalues -- 0.21293 0.21713 0.22162 0.22999 0.23150 Alpha virt. eigenvalues -- 0.23550 0.23884 0.24173 0.24638 0.24737 Alpha virt. eigenvalues -- 0.25716 0.26041 0.26772 0.27242 0.27850 Alpha virt. eigenvalues -- 0.28180 0.28668 0.28935 0.29356 0.29593 Alpha virt. eigenvalues -- 0.30308 0.30453 0.30935 0.31182 0.31445 Alpha virt. eigenvalues -- 0.32428 0.32756 0.33522 0.33540 0.34250 Alpha virt. eigenvalues -- 0.34460 0.34962 0.35378 0.36120 0.36277 Alpha virt. eigenvalues -- 0.37207 0.37338 0.37681 0.37764 0.38222 Alpha virt. eigenvalues -- 0.38926 0.39363 0.39625 0.39895 0.40365 Alpha virt. eigenvalues -- 0.40658 0.41316 0.41707 0.42861 0.43306 Alpha virt. eigenvalues -- 0.43396 0.43856 0.44308 0.44700 0.44904 Alpha virt. eigenvalues -- 0.45030 0.45708 0.46073 0.46386 0.46679 Alpha virt. eigenvalues -- 0.46878 0.47677 0.48033 0.49266 0.49428 Alpha virt. eigenvalues -- 0.49686 0.50037 0.50538 0.50751 0.51160 Alpha virt. eigenvalues -- 0.51591 0.52579 0.53107 0.53358 0.53488 Alpha virt. eigenvalues -- 0.53583 0.54325 0.55177 0.56044 0.56773 Alpha virt. eigenvalues -- 0.56879 0.57632 0.58118 0.58560 0.58954 Alpha virt. eigenvalues -- 0.59464 0.59762 0.60668 0.60886 0.61817 Alpha virt. eigenvalues -- 0.61992 0.62823 0.63140 0.63292 0.64129 Alpha virt. eigenvalues -- 0.64749 0.65737 0.66149 0.66701 0.67499 Alpha virt. eigenvalues -- 0.68616 0.68947 0.69469 0.70451 0.70805 Alpha virt. eigenvalues -- 0.71639 0.72707 0.73426 0.73794 0.74278 Alpha virt. eigenvalues -- 0.75054 0.75421 0.76354 0.77071 0.77946 Alpha virt. eigenvalues -- 0.78430 0.78796 0.79070 0.79722 0.80023 Alpha virt. eigenvalues -- 0.80474 0.81520 0.81891 0.82386 0.82922 Alpha virt. eigenvalues -- 0.83531 0.84179 0.84910 0.85097 0.85537 Alpha virt. eigenvalues -- 0.86564 0.87291 0.88449 0.88606 0.88902 Alpha virt. eigenvalues -- 0.89135 0.89546 0.90467 0.91166 0.91520 Alpha virt. eigenvalues -- 0.92142 0.92579 0.92703 0.93377 0.94499 Alpha virt. eigenvalues -- 0.94665 0.95720 0.96021 0.96243 0.96360 Alpha virt. eigenvalues -- 0.97137 0.98450 0.98821 0.99081 0.99960 Alpha virt. eigenvalues -- 1.00139 1.00826 1.01517 1.01774 1.02862 Alpha virt. eigenvalues -- 1.03968 1.04458 1.05319 1.05760 1.06141 Alpha virt. eigenvalues -- 1.06510 1.06749 1.07506 1.08385 1.09165 Alpha virt. eigenvalues -- 1.09811 1.10507 1.10870 1.11162 1.11949 Alpha virt. eigenvalues -- 1.12476 1.12944 1.13536 1.13966 1.14267 Alpha virt. eigenvalues -- 1.14898 1.15927 1.16307 1.17201 1.17301 Alpha virt. eigenvalues -- 1.17449 1.17967 1.19062 1.19760 1.21200 Alpha virt. eigenvalues -- 1.21607 1.22047 1.22860 1.23963 1.24478 Alpha virt. eigenvalues -- 1.24672 1.24965 1.26601 1.26966 1.27940 Alpha virt. eigenvalues -- 1.28825 1.29809 1.30801 1.31134 1.31544 Alpha virt. eigenvalues -- 1.32193 1.32322 1.33326 1.34165 1.34771 Alpha virt. eigenvalues -- 1.35513 1.36339 1.36846 1.37379 1.38421 Alpha virt. eigenvalues -- 1.38724 1.39456 1.40901 1.41352 1.42481 Alpha virt. eigenvalues -- 1.43303 1.43665 1.44334 1.44664 1.45297 Alpha virt. eigenvalues -- 1.45982 1.46791 1.47910 1.48827 1.49504 Alpha virt. eigenvalues -- 1.50347 1.50527 1.51165 1.52234 1.52725 Alpha virt. eigenvalues -- 1.54023 1.54448 1.54886 1.55269 1.56382 Alpha virt. eigenvalues -- 1.57098 1.57565 1.57992 1.59023 1.59095 Alpha virt. eigenvalues -- 1.59846 1.60151 1.60874 1.61901 1.61964 Alpha virt. eigenvalues -- 1.62651 1.63122 1.63780 1.64289 1.65242 Alpha virt. eigenvalues -- 1.65974 1.66167 1.67610 1.67995 1.68598 Alpha virt. eigenvalues -- 1.68964 1.69376 1.70135 1.70193 1.71185 Alpha virt. eigenvalues -- 1.72044 1.73131 1.74648 1.74852 1.75467 Alpha virt. eigenvalues -- 1.75963 1.76684 1.77705 1.78244 1.78815 Alpha virt. eigenvalues -- 1.79996 1.80677 1.80999 1.81784 1.82800 Alpha virt. eigenvalues -- 1.83156 1.83843 1.84938 1.84993 1.85711 Alpha virt. eigenvalues -- 1.86732 1.87488 1.88530 1.88693 1.89161 Alpha virt. eigenvalues -- 1.90861 1.92156 1.93407 1.93724 1.94265 Alpha virt. eigenvalues -- 1.96047 1.96493 1.96679 1.98145 1.98376 Alpha virt. eigenvalues -- 1.99051 2.00263 2.00884 2.02055 2.02136 Alpha virt. eigenvalues -- 2.04281 2.04684 2.05643 2.06509 2.07864 Alpha virt. eigenvalues -- 2.08341 2.08814 2.09782 2.11103 2.11209 Alpha virt. eigenvalues -- 2.12038 2.12740 2.13911 2.15026 2.16200 Alpha virt. eigenvalues -- 2.16941 2.17271 2.18865 2.19059 2.20809 Alpha virt. eigenvalues -- 2.21090 2.21562 2.22598 2.22845 2.23550 Alpha virt. eigenvalues -- 2.24075 2.24915 2.25915 2.27749 2.30019 Alpha virt. eigenvalues -- 2.30375 2.31045 2.32294 2.32668 2.34080 Alpha virt. eigenvalues -- 2.35441 2.36132 2.37598 2.37916 2.38709 Alpha virt. eigenvalues -- 2.41796 2.42176 2.43493 2.44486 2.45335 Alpha virt. eigenvalues -- 2.46585 2.47736 2.49538 2.49878 2.52099 Alpha virt. eigenvalues -- 2.54213 2.55124 2.56625 2.57033 2.58118 Alpha virt. eigenvalues -- 2.59698 2.60428 2.61763 2.63868 2.64882 Alpha virt. eigenvalues -- 2.68157 2.68394 2.69797 2.70103 2.71702 Alpha virt. eigenvalues -- 2.72833 2.74665 2.75251 2.77539 2.79758 Alpha virt. eigenvalues -- 2.82118 2.83758 2.85247 2.89166 2.89579 Alpha virt. eigenvalues -- 2.91447 2.92191 2.94173 2.95167 2.96005 Alpha virt. eigenvalues -- 2.98851 3.00559 3.01432 3.04518 3.05885 Alpha virt. eigenvalues -- 3.07255 3.09643 3.10337 3.11249 3.14662 Alpha virt. eigenvalues -- 3.17288 3.18068 3.20503 3.22591 3.23545 Alpha virt. eigenvalues -- 3.24858 3.25541 3.28507 3.29840 3.31290 Alpha virt. eigenvalues -- 3.32857 3.34333 3.35595 3.37120 3.37827 Alpha virt. eigenvalues -- 3.38682 3.40150 3.40484 3.42273 3.43375 Alpha virt. eigenvalues -- 3.43969 3.45758 3.46961 3.47856 3.48226 Alpha virt. eigenvalues -- 3.49707 3.51483 3.52330 3.53599 3.54034 Alpha virt. eigenvalues -- 3.54987 3.55668 3.56840 3.58492 3.59079 Alpha virt. eigenvalues -- 3.60376 3.60958 3.61813 3.62632 3.64039 Alpha virt. eigenvalues -- 3.64366 3.65896 3.67839 3.68002 3.68584 Alpha virt. eigenvalues -- 3.70577 3.70864 3.72452 3.73203 3.74684 Alpha virt. eigenvalues -- 3.75659 3.76294 3.77823 3.78963 3.80613 Alpha virt. eigenvalues -- 3.81994 3.83441 3.84477 3.85272 3.86176 Alpha virt. eigenvalues -- 3.87191 3.88288 3.88986 3.89425 3.90785 Alpha virt. eigenvalues -- 3.92394 3.93429 3.94416 3.94828 3.96223 Alpha virt. eigenvalues -- 3.96469 3.98354 3.98917 3.99373 4.01931 Alpha virt. eigenvalues -- 4.02169 4.02976 4.03736 4.05189 4.06388 Alpha virt. eigenvalues -- 4.07109 4.07452 4.09056 4.10382 4.11251 Alpha virt. eigenvalues -- 4.11717 4.12573 4.15711 4.16401 4.17340 Alpha virt. eigenvalues -- 4.17668 4.19924 4.21852 4.22844 4.23225 Alpha virt. eigenvalues -- 4.24400 4.24875 4.27748 4.30532 4.31715 Alpha virt. eigenvalues -- 4.32114 4.34196 4.35505 4.37442 4.38826 Alpha virt. eigenvalues -- 4.39807 4.41339 4.42221 4.42935 4.45985 Alpha virt. eigenvalues -- 4.47085 4.48847 4.49682 4.51087 4.52076 Alpha virt. eigenvalues -- 4.52895 4.54473 4.55440 4.55954 4.58013 Alpha virt. eigenvalues -- 4.59221 4.60422 4.61421 4.61757 4.62613 Alpha virt. eigenvalues -- 4.63739 4.65131 4.66399 4.68268 4.69930 Alpha virt. eigenvalues -- 4.70540 4.71119 4.72766 4.74622 4.76932 Alpha virt. eigenvalues -- 4.77667 4.78887 4.80078 4.81382 4.82846 Alpha virt. eigenvalues -- 4.84095 4.84376 4.85551 4.86818 4.88793 Alpha virt. eigenvalues -- 4.90527 4.91335 4.94158 4.95217 4.97956 Alpha virt. eigenvalues -- 4.99446 5.00985 5.01555 5.03361 5.05353 Alpha virt. eigenvalues -- 5.07677 5.08152 5.09434 5.10359 5.11686 Alpha virt. eigenvalues -- 5.13276 5.13508 5.14404 5.16079 5.17348 Alpha virt. eigenvalues -- 5.17567 5.20330 5.21046 5.21329 5.23613 Alpha virt. eigenvalues -- 5.24684 5.25990 5.27056 5.29406 5.30465 Alpha virt. eigenvalues -- 5.32310 5.32715 5.33397 5.35884 5.36497 Alpha virt. eigenvalues -- 5.40001 5.41046 5.41900 5.45025 5.46215 Alpha virt. eigenvalues -- 5.47998 5.50270 5.52129 5.52921 5.56369 Alpha virt. eigenvalues -- 5.58695 5.59372 5.61137 5.63811 5.64077 Alpha virt. eigenvalues -- 5.66649 5.66971 5.71464 5.79513 5.82761 Alpha virt. eigenvalues -- 5.83430 5.85058 5.87185 5.87957 5.89694 Alpha virt. eigenvalues -- 5.90870 5.92316 5.95556 5.96792 5.99759 Alpha virt. eigenvalues -- 6.02309 6.03893 6.06344 6.09282 6.11737 Alpha virt. eigenvalues -- 6.12533 6.20642 6.24299 6.29406 6.30431 Alpha virt. eigenvalues -- 6.35206 6.38582 6.42300 6.45274 6.47457 Alpha virt. eigenvalues -- 6.51098 6.52434 6.53405 6.57259 6.58710 Alpha virt. eigenvalues -- 6.59580 6.61582 6.62881 6.65471 6.67385 Alpha virt. eigenvalues -- 6.68736 6.70149 6.73010 6.74329 6.78813 Alpha virt. eigenvalues -- 6.79074 6.79699 6.85385 6.86679 6.88005 Alpha virt. eigenvalues -- 6.91894 6.94617 6.97208 7.01335 7.02785 Alpha virt. eigenvalues -- 7.04080 7.04858 7.06221 7.12213 7.14506 Alpha virt. eigenvalues -- 7.15595 7.20245 7.21415 7.25405 7.29416 Alpha virt. eigenvalues -- 7.34667 7.38084 7.42816 7.47434 7.52248 Alpha virt. eigenvalues -- 7.67064 7.76834 7.78419 7.87789 7.95763 Alpha virt. eigenvalues -- 8.22769 8.34080 8.41890 13.67677 15.35432 Alpha virt. eigenvalues -- 15.49034 15.81889 17.23875 17.53802 17.66327 Alpha virt. eigenvalues -- 17.96441 18.40908 19.56504 Beta occ. eigenvalues -- -19.37241 -19.31615 -19.30618 -19.29816 -10.37087 Beta occ. eigenvalues -- -10.36127 -10.30412 -10.29990 -10.28955 -10.27928 Beta occ. eigenvalues -- -1.27226 -1.21168 -1.01497 -0.96663 -0.89376 Beta occ. eigenvalues -- -0.85643 -0.80515 -0.79769 -0.70297 -0.66554 Beta occ. eigenvalues -- -0.61748 -0.60499 -0.58908 -0.56514 -0.55858 Beta occ. eigenvalues -- -0.54260 -0.52637 -0.50902 -0.49663 -0.48292 Beta occ. eigenvalues -- -0.47756 -0.47595 -0.46822 -0.45759 -0.45291 Beta occ. eigenvalues -- -0.42693 -0.41979 -0.37775 -0.35993 -0.35232 Beta virt. eigenvalues -- -0.05081 0.02453 0.03414 0.03434 0.04263 Beta virt. eigenvalues -- 0.05056 0.05258 0.05807 0.05922 0.06570 Beta virt. eigenvalues -- 0.07398 0.07562 0.07950 0.09552 0.09846 Beta virt. eigenvalues -- 0.10474 0.10680 0.10908 0.11183 0.11467 Beta virt. eigenvalues -- 0.11661 0.12769 0.13081 0.13505 0.14073 Beta virt. eigenvalues -- 0.14503 0.14647 0.14727 0.15012 0.15463 Beta virt. eigenvalues -- 0.16142 0.16458 0.17080 0.17218 0.17556 Beta virt. eigenvalues -- 0.18616 0.18704 0.19073 0.19489 0.20576 Beta virt. eigenvalues -- 0.21011 0.21315 0.21857 0.22400 0.23196 Beta virt. eigenvalues -- 0.23460 0.23665 0.23929 0.24346 0.24695 Beta virt. eigenvalues -- 0.24774 0.25751 0.26093 0.26815 0.27409 Beta virt. eigenvalues -- 0.27906 0.28323 0.28706 0.29103 0.29441 Beta virt. eigenvalues -- 0.29672 0.30351 0.30570 0.30956 0.31194 Beta virt. eigenvalues -- 0.31562 0.32456 0.32801 0.33541 0.33584 Beta virt. eigenvalues -- 0.34292 0.34491 0.34979 0.35427 0.36139 Beta virt. eigenvalues -- 0.36311 0.37233 0.37382 0.37708 0.37824 Beta virt. eigenvalues -- 0.38298 0.38929 0.39381 0.39710 0.39907 Beta virt. eigenvalues -- 0.40381 0.40680 0.41334 0.41728 0.42889 Beta virt. eigenvalues -- 0.43326 0.43456 0.43877 0.44346 0.44727 Beta virt. eigenvalues -- 0.44969 0.45073 0.45757 0.46109 0.46409 Beta virt. eigenvalues -- 0.46749 0.46899 0.47702 0.48071 0.49278 Beta virt. eigenvalues -- 0.49456 0.49738 0.50080 0.50547 0.50809 Beta virt. eigenvalues -- 0.51173 0.51612 0.52603 0.53135 0.53381 Beta virt. eigenvalues -- 0.53531 0.53626 0.54336 0.55209 0.56076 Beta virt. eigenvalues -- 0.56803 0.56930 0.57679 0.58152 0.58563 Beta virt. eigenvalues -- 0.58999 0.59510 0.59847 0.60694 0.60954 Beta virt. eigenvalues -- 0.61855 0.62015 0.62864 0.63195 0.63317 Beta virt. eigenvalues -- 0.64208 0.64842 0.65786 0.66210 0.66795 Beta virt. eigenvalues -- 0.67518 0.68669 0.69031 0.69496 0.70473 Beta virt. eigenvalues -- 0.70831 0.71673 0.72731 0.73451 0.73823 Beta virt. eigenvalues -- 0.74331 0.75105 0.75480 0.76392 0.77126 Beta virt. eigenvalues -- 0.77984 0.78449 0.78838 0.79112 0.79789 Beta virt. eigenvalues -- 0.80044 0.80541 0.81565 0.81963 0.82427 Beta virt. eigenvalues -- 0.82961 0.83546 0.84229 0.84986 0.85121 Beta virt. eigenvalues -- 0.85570 0.86608 0.87365 0.88473 0.88760 Beta virt. eigenvalues -- 0.88953 0.89209 0.89632 0.90544 0.91213 Beta virt. eigenvalues -- 0.91581 0.92210 0.92629 0.92762 0.93463 Beta virt. eigenvalues -- 0.94573 0.94706 0.95779 0.96068 0.96413 Beta virt. eigenvalues -- 0.96496 0.97237 0.98558 0.98876 0.99186 Beta virt. eigenvalues -- 0.99995 1.00210 1.00992 1.01580 1.01783 Beta virt. eigenvalues -- 1.02933 1.04005 1.04585 1.05371 1.05932 Beta virt. eigenvalues -- 1.06337 1.06610 1.06873 1.07545 1.08458 Beta virt. eigenvalues -- 1.09321 1.09916 1.10556 1.10959 1.11205 Beta virt. eigenvalues -- 1.11983 1.12500 1.12970 1.13553 1.14018 Beta virt. eigenvalues -- 1.14286 1.14974 1.15964 1.16346 1.17216 Beta virt. eigenvalues -- 1.17461 1.17505 1.17981 1.19109 1.19846 Beta virt. eigenvalues -- 1.21257 1.21674 1.22137 1.22876 1.24009 Beta virt. eigenvalues -- 1.24511 1.24722 1.24976 1.26671 1.27014 Beta virt. eigenvalues -- 1.28003 1.28946 1.29857 1.30855 1.31221 Beta virt. eigenvalues -- 1.31583 1.32232 1.32380 1.33426 1.34378 Beta virt. eigenvalues -- 1.34854 1.35635 1.36372 1.36880 1.37435 Beta virt. eigenvalues -- 1.38504 1.38817 1.39618 1.40993 1.41369 Beta virt. eigenvalues -- 1.42512 1.43371 1.43700 1.44377 1.44784 Beta virt. eigenvalues -- 1.45359 1.46203 1.46819 1.47949 1.48988 Beta virt. eigenvalues -- 1.49561 1.50454 1.50609 1.51195 1.52319 Beta virt. eigenvalues -- 1.52871 1.54101 1.54477 1.54944 1.55321 Beta virt. eigenvalues -- 1.56437 1.57191 1.57605 1.58028 1.59066 Beta virt. eigenvalues -- 1.59140 1.59913 1.60192 1.60915 1.61975 Beta virt. eigenvalues -- 1.62023 1.62676 1.63154 1.63830 1.64336 Beta virt. eigenvalues -- 1.65270 1.66000 1.66309 1.67669 1.68053 Beta virt. eigenvalues -- 1.68634 1.69014 1.69412 1.70180 1.70285 Beta virt. eigenvalues -- 1.71237 1.72077 1.73224 1.74675 1.74894 Beta virt. eigenvalues -- 1.75568 1.76078 1.76838 1.77751 1.78313 Beta virt. eigenvalues -- 1.78900 1.80054 1.80760 1.81057 1.81816 Beta virt. eigenvalues -- 1.82934 1.83341 1.83919 1.85017 1.85122 Beta virt. eigenvalues -- 1.85810 1.86896 1.87578 1.88672 1.88783 Beta virt. eigenvalues -- 1.89268 1.90959 1.92268 1.93509 1.93824 Beta virt. eigenvalues -- 1.94353 1.96173 1.96648 1.96799 1.98398 Beta virt. eigenvalues -- 1.98444 1.99106 2.00348 2.00991 2.02158 Beta virt. eigenvalues -- 2.02347 2.04431 2.04775 2.05702 2.06610 Beta virt. eigenvalues -- 2.08042 2.08474 2.09167 2.09860 2.11163 Beta virt. eigenvalues -- 2.11316 2.12137 2.12880 2.14119 2.15170 Beta virt. eigenvalues -- 2.16366 2.17245 2.17365 2.19017 2.19291 Beta virt. eigenvalues -- 2.20938 2.21189 2.21825 2.22896 2.23076 Beta virt. eigenvalues -- 2.23681 2.24777 2.25029 2.26181 2.28038 Beta virt. eigenvalues -- 2.30354 2.30573 2.31157 2.32488 2.33113 Beta virt. eigenvalues -- 2.34307 2.35926 2.36407 2.37763 2.38215 Beta virt. eigenvalues -- 2.39057 2.41915 2.42371 2.43783 2.44887 Beta virt. eigenvalues -- 2.45493 2.46761 2.47973 2.49782 2.50372 Beta virt. eigenvalues -- 2.52200 2.54384 2.55237 2.56918 2.57431 Beta virt. eigenvalues -- 2.58389 2.59916 2.60619 2.61938 2.64332 Beta virt. eigenvalues -- 2.65213 2.68469 2.68718 2.70182 2.70618 Beta virt. eigenvalues -- 2.72060 2.73037 2.74888 2.75667 2.77981 Beta virt. eigenvalues -- 2.80068 2.82340 2.83928 2.85414 2.89434 Beta virt. eigenvalues -- 2.89910 2.91696 2.92637 2.94374 2.95363 Beta virt. eigenvalues -- 2.96269 2.99063 3.00679 3.01700 3.04790 Beta virt. eigenvalues -- 3.06071 3.07403 3.10107 3.10597 3.11528 Beta virt. eigenvalues -- 3.14727 3.17403 3.18181 3.20613 3.22770 Beta virt. eigenvalues -- 3.23712 3.24993 3.25840 3.28810 3.29909 Beta virt. eigenvalues -- 3.31443 3.33284 3.34889 3.35685 3.37261 Beta virt. eigenvalues -- 3.38042 3.38914 3.40245 3.40545 3.42454 Beta virt. eigenvalues -- 3.43412 3.44164 3.45807 3.47098 3.47925 Beta virt. eigenvalues -- 3.48389 3.49757 3.51534 3.52417 3.53747 Beta virt. eigenvalues -- 3.54093 3.55083 3.55731 3.56884 3.58605 Beta virt. eigenvalues -- 3.59147 3.60411 3.61010 3.61950 3.62677 Beta virt. eigenvalues -- 3.64149 3.64407 3.65960 3.67908 3.68051 Beta virt. eigenvalues -- 3.68615 3.70685 3.70933 3.72486 3.73246 Beta virt. eigenvalues -- 3.74729 3.75687 3.76355 3.77903 3.79000 Beta virt. eigenvalues -- 3.80646 3.82034 3.83481 3.84530 3.85325 Beta virt. eigenvalues -- 3.86191 3.87232 3.88332 3.89031 3.89549 Beta virt. eigenvalues -- 3.90826 3.92445 3.93497 3.94463 3.94870 Beta virt. eigenvalues -- 3.96289 3.96496 3.98408 3.98972 3.99408 Beta virt. eigenvalues -- 4.02030 4.02176 4.03047 4.03796 4.05219 Beta virt. eigenvalues -- 4.06437 4.07131 4.07522 4.09087 4.10408 Beta virt. eigenvalues -- 4.11275 4.11798 4.12620 4.15780 4.16447 Beta virt. eigenvalues -- 4.17385 4.17676 4.19983 4.21915 4.22892 Beta virt. eigenvalues -- 4.23277 4.24458 4.24928 4.27891 4.30729 Beta virt. eigenvalues -- 4.31744 4.32223 4.34319 4.35570 4.37547 Beta virt. eigenvalues -- 4.38913 4.40041 4.41742 4.42346 4.43010 Beta virt. eigenvalues -- 4.46179 4.47183 4.48956 4.49749 4.51379 Beta virt. eigenvalues -- 4.52141 4.52927 4.54616 4.55533 4.56038 Beta virt. eigenvalues -- 4.58184 4.59503 4.60460 4.61596 4.61901 Beta virt. eigenvalues -- 4.62986 4.63865 4.65294 4.66617 4.68457 Beta virt. eigenvalues -- 4.70508 4.71227 4.71269 4.72828 4.74744 Beta virt. eigenvalues -- 4.77096 4.77906 4.78943 4.80361 4.81560 Beta virt. eigenvalues -- 4.82967 4.84513 4.84571 4.85984 4.86883 Beta virt. eigenvalues -- 4.89412 4.90625 4.91588 4.94361 4.95286 Beta virt. eigenvalues -- 4.98293 4.99763 5.01085 5.01578 5.03382 Beta virt. eigenvalues -- 5.05405 5.07815 5.08196 5.09592 5.10424 Beta virt. eigenvalues -- 5.11714 5.13369 5.13544 5.14455 5.16217 Beta virt. eigenvalues -- 5.17360 5.17798 5.20419 5.21179 5.21406 Beta virt. eigenvalues -- 5.23656 5.24745 5.26034 5.27116 5.29507 Beta virt. eigenvalues -- 5.30488 5.32367 5.32778 5.33436 5.35960 Beta virt. eigenvalues -- 5.36573 5.40037 5.41084 5.41957 5.45125 Beta virt. eigenvalues -- 5.46264 5.48045 5.50334 5.52173 5.52956 Beta virt. eigenvalues -- 5.56440 5.58792 5.59435 5.61207 5.63879 Beta virt. eigenvalues -- 5.64166 5.66665 5.67151 5.72046 5.79643 Beta virt. eigenvalues -- 5.82793 5.83512 5.85166 5.87224 5.87978 Beta virt. eigenvalues -- 5.89817 5.91007 5.92430 5.95655 5.96902 Beta virt. eigenvalues -- 6.00461 6.02420 6.05245 6.06901 6.09550 Beta virt. eigenvalues -- 6.12520 6.12672 6.21371 6.24736 6.30697 Beta virt. eigenvalues -- 6.31296 6.37081 6.40476 6.43048 6.46085 Beta virt. eigenvalues -- 6.48527 6.51815 6.52811 6.53883 6.57564 Beta virt. eigenvalues -- 6.59993 6.60209 6.62444 6.63801 6.66821 Beta virt. eigenvalues -- 6.69155 6.69587 6.70883 6.74234 6.75493 Beta virt. eigenvalues -- 6.79831 6.80214 6.80910 6.86189 6.89550 Beta virt. eigenvalues -- 6.90459 6.93918 6.95494 6.98099 7.02954 Beta virt. eigenvalues -- 7.03640 7.05788 7.06150 7.07573 7.13850 Beta virt. eigenvalues -- 7.15325 7.17237 7.21418 7.22960 7.26552 Beta virt. eigenvalues -- 7.31428 7.35480 7.39558 7.43940 7.49651 Beta virt. eigenvalues -- 7.52555 7.67236 7.77002 7.79488 7.88014 Beta virt. eigenvalues -- 7.97136 8.22904 8.35129 8.41935 13.70178 Beta virt. eigenvalues -- 15.36673 15.49188 15.82007 17.23880 17.53823 Beta virt. eigenvalues -- 17.66320 17.96442 18.40945 19.56527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.446803 0.393030 -0.025613 -0.013484 -0.066792 -0.051391 2 C 0.393030 7.044129 0.392881 0.543497 -0.864346 -0.137023 3 H -0.025613 0.392881 0.398093 -0.008476 -0.009592 -0.000530 4 H -0.013484 0.543497 -0.008476 0.440318 -0.173130 0.026544 5 C -0.066792 -0.864346 -0.009592 -0.173130 6.832803 -0.350412 6 C -0.051391 -0.137023 -0.000530 0.026544 -0.350412 6.566398 7 H 0.002304 0.024311 0.008188 0.002884 -0.112924 0.449045 8 H -0.002123 0.068463 -0.005217 0.009639 -0.224588 0.153962 9 C -0.010604 -0.068428 -0.015220 0.006585 0.189710 -0.218199 10 H -0.039009 -0.004457 -0.003725 0.007865 -0.000761 -0.119294 11 C -0.001715 -0.005175 0.003759 -0.001632 -0.040365 0.148664 12 H -0.001266 -0.001751 -0.000409 0.000122 0.007986 -0.033379 13 H 0.001268 0.003530 0.000914 -0.000350 -0.000522 0.002974 14 H 0.000092 -0.001165 0.000017 -0.000119 -0.003719 0.008041 15 C 0.009627 -0.123251 -0.027468 -0.042723 -0.580899 0.052963 16 H 0.003819 -0.021671 -0.003326 -0.007742 0.029557 -0.033096 17 H 0.000150 0.010504 -0.003225 0.000993 -0.097663 -0.023772 18 H -0.003522 -0.024776 0.003945 -0.017974 -0.011577 -0.003234 19 O 0.038495 0.100295 -0.006813 0.026657 -0.526399 0.119458 20 O -0.004492 0.013521 0.000838 -0.002002 -0.038727 -0.095628 21 H -0.000733 0.003570 0.000332 -0.000571 0.004388 0.004551 22 O 0.003596 0.018214 0.002149 -0.000504 -0.025463 0.013346 23 O 0.000947 0.006641 -0.000100 0.000541 0.018361 -0.051540 7 8 9 10 11 12 1 H 0.002304 -0.002123 -0.010604 -0.039009 -0.001715 -0.001266 2 C 0.024311 0.068463 -0.068428 -0.004457 -0.005175 -0.001751 3 H 0.008188 -0.005217 -0.015220 -0.003725 0.003759 -0.000409 4 H 0.002884 0.009639 0.006585 0.007865 -0.001632 0.000122 5 C -0.112924 -0.224588 0.189710 -0.000761 -0.040365 0.007986 6 C 0.449045 0.153962 -0.218199 -0.119294 0.148664 -0.033379 7 H 0.784261 -0.100373 -0.017874 -0.014320 -0.061146 -0.032332 8 H -0.100373 0.822033 -0.108756 0.012051 -0.057953 0.002787 9 C -0.017874 -0.108756 6.304756 0.362281 -0.497695 -0.057841 10 H -0.014320 0.012051 0.362281 0.599033 -0.149899 0.004501 11 C -0.061146 -0.057953 -0.497695 -0.149899 6.548063 0.434060 12 H -0.032332 0.002787 -0.057841 0.004501 0.434060 0.399359 13 H 0.000564 -0.006330 -0.014513 -0.003818 0.407495 -0.005380 14 H -0.000863 -0.000236 -0.011392 -0.021756 0.420030 -0.012486 15 C -0.122772 -0.020067 -0.042182 0.012234 -0.009737 -0.000757 16 H -0.000846 -0.032631 0.003449 0.001351 0.000143 -0.000028 17 H -0.039147 0.009253 0.005049 0.001810 -0.000450 0.000383 18 H -0.005884 -0.005819 -0.004114 -0.000813 0.001128 -0.000025 19 O 0.026845 0.006034 0.037509 -0.006514 0.002745 -0.000774 20 O -0.030855 0.009745 0.010730 0.000876 0.002240 0.000830 21 H -0.009510 0.006746 -0.010642 0.002081 0.000151 0.000919 22 O 0.004137 -0.014684 -0.255921 0.075296 0.041786 0.014927 23 O -0.045587 0.017262 -0.080714 -0.013221 0.032972 0.030625 13 14 15 16 17 18 1 H 0.001268 0.000092 0.009627 0.003819 0.000150 -0.003522 2 C 0.003530 -0.001165 -0.123251 -0.021671 0.010504 -0.024776 3 H 0.000914 0.000017 -0.027468 -0.003326 -0.003225 0.003945 4 H -0.000350 -0.000119 -0.042723 -0.007742 0.000993 -0.017974 5 C -0.000522 -0.003719 -0.580899 0.029557 -0.097663 -0.011577 6 C 0.002974 0.008041 0.052963 -0.033096 -0.023772 -0.003234 7 H 0.000564 -0.000863 -0.122772 -0.000846 -0.039147 -0.005884 8 H -0.006330 -0.000236 -0.020067 -0.032631 0.009253 -0.005819 9 C -0.014513 -0.011392 -0.042182 0.003449 0.005049 -0.004114 10 H -0.003818 -0.021756 0.012234 0.001351 0.001810 -0.000813 11 C 0.407495 0.420030 -0.009737 0.000143 -0.000450 0.001128 12 H -0.005380 -0.012486 -0.000757 -0.000028 0.000383 -0.000025 13 H 0.354419 -0.005419 -0.000329 0.000177 -0.000215 0.000196 14 H -0.005419 0.381825 0.000737 0.000049 0.000010 0.000025 15 C -0.000329 0.000737 6.993692 0.426292 0.478000 0.424582 16 H 0.000177 0.000049 0.426292 0.408244 -0.006709 -0.006715 17 H -0.000215 0.000010 0.478000 -0.006709 0.384893 -0.006466 18 H 0.000196 0.000025 0.424582 -0.006715 -0.006466 0.410380 19 O -0.000020 0.000833 0.039023 -0.012210 0.013144 -0.014522 20 O 0.000678 -0.000321 0.002013 0.003076 0.007266 0.001351 21 H -0.000181 0.000021 -0.002030 -0.001394 0.000219 0.000747 22 O -0.003666 -0.015993 0.014296 0.000758 0.000782 0.000784 23 O -0.002038 0.003842 0.002539 0.000207 0.001012 -0.000448 19 20 21 22 23 1 H 0.038495 -0.004492 -0.000733 0.003596 0.000947 2 C 0.100295 0.013521 0.003570 0.018214 0.006641 3 H -0.006813 0.000838 0.000332 0.002149 -0.000100 4 H 0.026657 -0.002002 -0.000571 -0.000504 0.000541 5 C -0.526399 -0.038727 0.004388 -0.025463 0.018361 6 C 0.119458 -0.095628 0.004551 0.013346 -0.051540 7 H 0.026845 -0.030855 -0.009510 0.004137 -0.045587 8 H 0.006034 0.009745 0.006746 -0.014684 0.017262 9 C 0.037509 0.010730 -0.010642 -0.255921 -0.080714 10 H -0.006514 0.000876 0.002081 0.075296 -0.013221 11 C 0.002745 0.002240 0.000151 0.041786 0.032972 12 H -0.000774 0.000830 0.000919 0.014927 0.030625 13 H -0.000020 0.000678 -0.000181 -0.003666 -0.002038 14 H 0.000833 -0.000321 0.000021 -0.015993 0.003842 15 C 0.039023 0.002013 -0.002030 0.014296 0.002539 16 H -0.012210 0.003076 -0.001394 0.000758 0.000207 17 H 0.013144 0.007266 0.000219 0.000782 0.001012 18 H -0.014522 0.001351 0.000747 0.000784 -0.000448 19 O 8.928880 -0.162675 0.021904 -0.022681 0.007829 20 O -0.162675 8.563278 0.189432 0.007702 -0.014693 21 H 0.021904 0.189432 0.520064 0.003352 -0.003020 22 O -0.022681 0.007702 0.003352 8.612083 -0.233508 23 O 0.007829 -0.014693 -0.003020 -0.233508 8.736318 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000227 -0.003800 0.000142 -0.000896 0.004707 -0.001458 2 C -0.003800 -0.001597 -0.000516 0.001842 0.006746 -0.003315 3 H 0.000142 -0.000516 0.000048 -0.000090 0.000863 -0.000090 4 H -0.000896 0.001842 -0.000090 0.001973 -0.001691 0.000342 5 C 0.004707 0.006746 0.000863 -0.001691 -0.013438 0.009626 6 C -0.001458 -0.003315 -0.000090 0.000342 0.009626 0.014305 7 H 0.000435 -0.002590 0.000264 -0.000556 0.012421 0.001008 8 H -0.002056 0.002371 -0.000890 0.001358 -0.006100 -0.025731 9 C 0.001999 0.003814 0.000624 -0.000511 -0.014545 0.008633 10 H 0.000488 0.002482 0.000020 0.000273 -0.006282 0.003188 11 C 0.001167 0.003077 0.000130 -0.000007 -0.003803 0.007916 12 H 0.000049 0.000561 0.000018 0.000037 -0.001353 0.003085 13 H -0.000086 -0.000629 -0.000038 -0.000024 0.001140 -0.003282 14 H 0.000063 0.000083 0.000010 -0.000009 -0.000074 0.001837 15 C -0.000382 -0.004632 -0.000301 -0.000631 0.009111 -0.000307 16 H 0.000018 0.000169 -0.000041 0.000000 -0.000392 0.001386 17 H -0.000004 -0.000004 -0.000018 0.000012 -0.001421 0.000350 18 H 0.000262 -0.000809 0.000019 -0.000950 -0.000306 -0.001297 19 O 0.000157 -0.000135 0.000015 -0.000684 0.001827 -0.001300 20 O -0.000249 0.000196 -0.000079 0.000395 0.000659 0.001347 21 H 0.000117 -0.000274 0.000025 -0.000094 -0.001218 0.001626 22 O -0.000144 -0.003937 -0.000014 -0.000551 -0.002226 0.006335 23 O -0.000667 -0.000926 -0.000046 0.000163 0.007053 -0.009666 7 8 9 10 11 12 1 H 0.000435 -0.002056 0.001999 0.000488 0.001167 0.000049 2 C -0.002590 0.002371 0.003814 0.002482 0.003077 0.000561 3 H 0.000264 -0.000890 0.000624 0.000020 0.000130 0.000018 4 H -0.000556 0.001358 -0.000511 0.000273 -0.000007 0.000037 5 C 0.012421 -0.006100 -0.014545 -0.006282 -0.003803 -0.001353 6 C 0.001008 -0.025731 0.008633 0.003188 0.007916 0.003085 7 H 0.016168 -0.028766 -0.003466 0.002946 0.004177 -0.001077 8 H -0.028766 0.060982 0.007055 -0.004953 0.002725 0.003317 9 C -0.003466 0.007055 -0.044279 -0.004720 0.012716 0.004111 10 H 0.002946 -0.004953 -0.004720 0.010378 -0.006150 -0.002330 11 C 0.004177 0.002725 0.012716 -0.006150 -0.003208 -0.005622 12 H -0.001077 0.003317 0.004111 -0.002330 -0.005622 -0.001616 13 H 0.001058 -0.003950 -0.000109 0.004369 0.003769 0.000820 14 H -0.000626 0.001106 -0.007105 -0.003684 0.004224 0.001594 15 C 0.000738 -0.006403 0.002274 0.001314 0.000877 0.000110 16 H 0.000980 -0.002067 -0.000265 0.000038 0.000010 -0.000039 17 H 0.000276 -0.000421 -0.000237 0.000011 0.000069 0.000017 18 H 0.000687 -0.001625 0.000352 0.000027 0.000033 -0.000023 19 O -0.001584 0.001649 0.000192 -0.001421 0.000286 0.000147 20 O -0.000830 0.000900 -0.000266 0.000357 -0.000251 0.000000 21 H 0.001431 -0.001117 -0.000465 0.000203 -0.000305 -0.000160 22 O 0.003443 -0.004600 -0.010946 0.002379 -0.006913 0.000846 23 O -0.006439 0.003962 0.037379 0.003037 -0.013565 -0.005325 13 14 15 16 17 18 1 H -0.000086 0.000063 -0.000382 0.000018 -0.000004 0.000262 2 C -0.000629 0.000083 -0.004632 0.000169 -0.000004 -0.000809 3 H -0.000038 0.000010 -0.000301 -0.000041 -0.000018 0.000019 4 H -0.000024 -0.000009 -0.000631 0.000000 0.000012 -0.000950 5 C 0.001140 -0.000074 0.009111 -0.000392 -0.001421 -0.000306 6 C -0.003282 0.001837 -0.000307 0.001386 0.000350 -0.001297 7 H 0.001058 -0.000626 0.000738 0.000980 0.000276 0.000687 8 H -0.003950 0.001106 -0.006403 -0.002067 -0.000421 -0.001625 9 C -0.000109 -0.007105 0.002274 -0.000265 -0.000237 0.000352 10 H 0.004369 -0.003684 0.001314 0.000038 0.000011 0.000027 11 C 0.003769 0.004224 0.000877 0.000010 0.000069 0.000033 12 H 0.000820 0.001594 0.000110 -0.000039 0.000017 -0.000023 13 H -0.000653 -0.002638 -0.000081 0.000026 -0.000025 -0.000003 14 H -0.002638 0.004684 0.000009 -0.000008 0.000007 0.000008 15 C -0.000081 0.000009 -0.001414 0.000357 0.000683 0.001677 16 H 0.000026 -0.000008 0.000357 -0.000599 0.000164 0.000535 17 H -0.000025 0.000007 0.000683 0.000164 0.000225 0.000203 18 H -0.000003 0.000008 0.001677 0.000535 0.000203 0.001906 19 O -0.000097 0.000117 -0.000533 0.000137 -0.000082 0.000475 20 O 0.000002 -0.000031 -0.000667 -0.000239 0.000133 -0.001038 21 H 0.000042 -0.000008 0.000064 0.000065 -0.000049 0.000173 22 O -0.001506 0.004351 0.000226 0.000044 0.000114 0.000291 23 O 0.002065 -0.003262 -0.001605 -0.000128 -0.000314 -0.000296 19 20 21 22 23 1 H 0.000157 -0.000249 0.000117 -0.000144 -0.000667 2 C -0.000135 0.000196 -0.000274 -0.003937 -0.000926 3 H 0.000015 -0.000079 0.000025 -0.000014 -0.000046 4 H -0.000684 0.000395 -0.000094 -0.000551 0.000163 5 C 0.001827 0.000659 -0.001218 -0.002226 0.007053 6 C -0.001300 0.001347 0.001626 0.006335 -0.009666 7 H -0.001584 -0.000830 0.001431 0.003443 -0.006439 8 H 0.001649 0.000900 -0.001117 -0.004600 0.003962 9 C 0.000192 -0.000266 -0.000465 -0.010946 0.037379 10 H -0.001421 0.000357 0.000203 0.002379 0.003037 11 C 0.000286 -0.000251 -0.000305 -0.006913 -0.013565 12 H 0.000147 0.000000 -0.000160 0.000846 -0.005325 13 H -0.000097 0.000002 0.000042 -0.001506 0.002065 14 H 0.000117 -0.000031 -0.000008 0.004351 -0.003262 15 C -0.000533 -0.000667 0.000064 0.000226 -0.001605 16 H 0.000137 -0.000239 0.000065 0.000044 -0.000128 17 H -0.000082 0.000133 -0.000049 0.000114 -0.000314 18 H 0.000475 -0.001038 0.000173 0.000291 -0.000296 19 O 0.011530 -0.003395 -0.000484 -0.007588 0.007813 20 O -0.003395 0.019689 0.003914 0.001480 -0.004908 21 H -0.000484 0.003914 -0.008281 0.003767 -0.008221 22 O -0.007588 0.001480 0.003767 0.513261 -0.170964 23 O 0.007813 -0.004908 -0.008221 -0.170964 0.817924 Mulliken charges and spin densities: 1 2 1 H 0.320614 0.000093 2 C -1.370546 -0.001822 3 H 0.298597 0.000055 4 H 0.203062 -0.000301 5 C 2.045074 0.001305 6 C -0.428449 0.014541 7 H 0.291894 0.000096 8 H 0.460803 -0.003255 9 C 0.494022 -0.007764 10 H 0.298208 0.001970 11 C -1.217469 0.001353 12 H 0.249929 -0.002834 13 H 0.270564 0.000169 14 H 0.257948 0.000649 15 C -1.483784 0.000485 16 H 0.249247 0.000151 17 H 0.264178 -0.000314 18 H 0.262750 0.000301 19 O -0.617045 0.007041 20 O -0.464182 0.017119 21 H 0.269604 -0.009250 22 O -0.240789 0.327148 23 O -0.414230 0.653065 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.548273 -0.001975 5 C 2.045074 0.001305 6 C 0.324248 0.011383 9 C 0.792230 -0.005794 11 C -0.439027 -0.000663 15 C -0.707610 0.000623 19 O -0.617045 0.007041 20 O -0.194579 0.007869 22 O -0.240789 0.327148 23 O -0.414230 0.653065 Electronic spatial extent (au): = 1562.0256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8556 Y= -4.1584 Z= -0.8367 Tot= 4.3272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.3791 YY= -62.2525 ZZ= -61.6378 XY= 0.0193 XZ= -0.3157 YZ= -1.2682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3774 YY= -0.4961 ZZ= 0.1187 XY= 0.0193 XZ= -0.3157 YZ= -1.2682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6325 YYY= 11.0664 ZZZ= 3.5515 XYY= 6.3883 XXY= -9.1680 XXZ= 0.8469 XZZ= 2.5101 YZZ= 3.3358 YYZ= -0.5330 XYZ= -0.5256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1122.4347 YYYY= -544.0453 ZZZZ= -293.2424 XXXY= -10.0354 XXXZ= -2.1481 YYYX= 8.2644 YYYZ= 4.8096 ZZZX= 1.3948 ZZZY= -4.5249 XXYY= -304.1872 XXZZ= -241.8823 YYZZ= -141.4495 XXYZ= -4.0164 YYXZ= -0.1838 ZZXY= 0.4186 N-N= 6.146093013713D+02 E-N=-2.486847873259D+03 KE= 5.337097592592D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01814 0.00647 0.00605 2 C(13) -0.00009 -0.10432 -0.03722 -0.03480 3 H(1) -0.00001 -0.02744 -0.00979 -0.00915 4 H(1) -0.00001 -0.03284 -0.01172 -0.01096 5 C(13) -0.00072 -0.81220 -0.28981 -0.27092 6 C(13) 0.00165 1.85039 0.66027 0.61722 7 H(1) -0.00021 -0.93901 -0.33506 -0.31322 8 H(1) -0.00045 -2.01894 -0.72041 -0.67345 9 C(13) -0.01023 -11.49542 -4.10185 -3.83446 10 H(1) -0.00026 -1.15264 -0.41129 -0.38448 11 C(13) 0.00582 6.53877 2.33320 2.18110 12 H(1) -0.00009 -0.38565 -0.13761 -0.12864 13 H(1) -0.00037 -1.64641 -0.58748 -0.54918 14 H(1) -0.00029 -1.28967 -0.46019 -0.43019 15 C(13) 0.00093 1.04658 0.37345 0.34910 16 H(1) -0.00004 -0.16463 -0.05875 -0.05492 17 H(1) -0.00002 -0.08465 -0.03021 -0.02824 18 H(1) 0.00006 0.24846 0.08866 0.08288 19 O(17) 0.00164 -0.99606 -0.35542 -0.33225 20 O(17) -0.00508 3.07855 1.09850 1.02689 21 H(1) -0.00189 -8.43045 -3.00819 -2.81209 22 O(17) 0.04404 -26.69598 -9.52579 -8.90482 23 O(17) 0.03887 -23.56009 -8.40682 -7.85880 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000956 0.000300 -0.001256 2 Atom 0.001503 0.000091 -0.001594 3 Atom 0.000409 0.000867 -0.001276 4 Atom 0.001344 -0.000381 -0.000963 5 Atom 0.004473 -0.001042 -0.003431 6 Atom 0.006127 -0.005349 -0.000778 7 Atom -0.001270 -0.000918 0.002188 8 Atom -0.001520 0.003084 -0.001564 9 Atom -0.005372 0.011607 -0.006236 10 Atom -0.006181 0.014801 -0.008620 11 Atom -0.000675 -0.001571 0.002247 12 Atom -0.005036 0.003780 0.001256 13 Atom -0.002982 0.005085 -0.002103 14 Atom 0.001840 0.003376 -0.005216 15 Atom 0.002446 -0.001397 -0.001049 16 Atom 0.000830 -0.000147 -0.000684 17 Atom 0.001666 -0.001241 -0.000425 18 Atom 0.001765 -0.000811 -0.000954 19 Atom 0.051439 -0.025160 -0.026279 20 Atom 0.090331 -0.044423 -0.045909 21 Atom 0.034080 -0.013209 -0.020871 22 Atom 1.670973 -0.766476 -0.904497 23 Atom 2.702405 -1.294167 -1.408237 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003195 -0.002181 -0.002133 2 Atom 0.002665 -0.000903 -0.000740 3 Atom 0.001919 -0.000251 -0.000340 4 Atom 0.001396 -0.000760 -0.000496 5 Atom 0.004169 0.001183 0.000587 6 Atom 0.004600 0.017561 0.003313 7 Atom 0.006424 0.007159 0.006097 8 Atom 0.002750 0.001965 0.003230 9 Atom 0.004221 0.000862 0.006274 10 Atom 0.004568 -0.000777 -0.004261 11 Atom -0.009179 -0.017437 0.010194 12 Atom -0.005044 -0.004759 0.006947 13 Atom -0.001077 -0.000980 0.003062 14 Atom -0.007640 -0.000799 0.001453 15 Atom 0.001285 0.002189 0.000350 16 Atom 0.001295 0.000868 0.000630 17 Atom 0.000946 0.001935 0.000533 18 Atom 0.000821 0.000463 0.000168 19 Atom 0.004941 0.003169 0.002620 20 Atom -0.019955 0.015511 -0.004107 21 Atom -0.012566 0.005614 -0.002020 22 Atom -0.470233 -0.087464 0.057856 23 Atom -0.715687 -0.104374 0.039411 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0028 -1.469 -0.524 -0.490 -0.1064 0.6418 0.7595 1 H(1) Bbb -0.0025 -1.340 -0.478 -0.447 0.7365 -0.4623 0.4938 Bcc 0.0053 2.809 1.002 0.937 0.6680 0.6119 -0.4235 Baa -0.0020 -0.264 -0.094 -0.088 -0.5435 0.7973 0.2625 2 C(13) Bbb -0.0018 -0.246 -0.088 -0.082 0.3252 -0.0883 0.9415 Bcc 0.0038 0.511 0.182 0.170 0.7738 0.5971 -0.2112 Baa -0.0013 -0.719 -0.257 -0.240 -0.3753 0.4496 0.8105 3 H(1) Bbb -0.0013 -0.677 -0.241 -0.226 0.6515 -0.4940 0.5757 Bcc 0.0026 1.396 0.498 0.466 0.6593 0.7442 -0.1075 Baa -0.0012 -0.667 -0.238 -0.222 -0.0840 0.5925 0.8012 4 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 -0.5352 0.6514 -0.5378 Bcc 0.0024 1.264 0.451 0.422 0.8405 0.4740 -0.2624 Baa -0.0036 -0.484 -0.173 -0.161 -0.1734 0.0571 0.9832 5 C(13) Bbb -0.0033 -0.440 -0.157 -0.147 -0.4541 0.8812 -0.1313 Bcc 0.0069 0.924 0.330 0.308 0.8739 0.4692 0.1269 Baa -0.0152 -2.045 -0.730 -0.682 -0.6397 0.0404 0.7676 6 C(13) Bbb -0.0065 -0.874 -0.312 -0.292 -0.1318 0.9781 -0.1613 Bcc 0.0218 2.919 1.042 0.974 0.7573 0.2044 0.6203 Baa -0.0078 -4.140 -1.477 -1.381 0.8081 -0.5302 -0.2567 7 H(1) Bbb -0.0055 -2.940 -1.049 -0.981 -0.2073 -0.6639 0.7185 Bcc 0.0133 7.080 2.526 2.362 0.5514 0.5274 0.6464 Baa -0.0036 -1.903 -0.679 -0.635 -0.5609 -0.1624 0.8118 8 H(1) Bbb -0.0026 -1.401 -0.500 -0.467 0.7256 -0.5687 0.3875 Bcc 0.0062 3.304 1.179 1.102 0.3987 0.8064 0.4368 Baa -0.0083 -1.116 -0.398 -0.372 0.2093 -0.3337 0.9191 9 C(13) Bbb -0.0062 -0.832 -0.297 -0.277 0.9549 -0.1328 -0.2656 Bcc 0.0145 1.948 0.695 0.650 0.2107 0.9333 0.2909 Baa -0.0094 -5.000 -1.784 -1.668 -0.0117 0.1757 0.9844 10 H(1) Bbb -0.0071 -3.803 -1.357 -1.269 0.9797 -0.1950 0.0465 Bcc 0.0165 8.803 3.141 2.936 0.2002 0.9649 -0.1699 Baa -0.0167 -2.243 -0.800 -0.748 0.7320 -0.0148 0.6811 11 C(13) Bbb -0.0086 -1.151 -0.411 -0.384 0.3195 0.8905 -0.3240 Bcc 0.0253 3.393 1.211 1.132 -0.6017 0.4548 0.6566 Baa -0.0078 -4.183 -1.493 -1.395 0.9229 0.2061 0.3254 12 H(1) Bbb -0.0045 -2.400 -0.856 -0.801 -0.1060 -0.6764 0.7289 Bcc 0.0123 6.583 2.349 2.196 -0.3703 0.7072 0.6023 Baa -0.0037 -1.999 -0.713 -0.667 0.6823 -0.1638 0.7124 13 H(1) Bbb -0.0027 -1.420 -0.507 -0.474 0.7170 0.3402 -0.6084 Bcc 0.0064 3.419 1.220 1.140 -0.1427 0.9260 0.3496 Baa -0.0056 -3.008 -1.073 -1.003 -0.3568 -0.4356 0.8264 14 H(1) Bbb -0.0048 -2.570 -0.917 -0.857 0.6557 0.5133 0.5537 Bcc 0.0105 5.577 1.990 1.860 -0.6654 0.7394 0.1025 Baa -0.0022 -0.297 -0.106 -0.099 -0.4780 0.4209 0.7709 15 C(13) Bbb -0.0016 -0.216 -0.077 -0.072 -0.0145 0.8738 -0.4861 Bcc 0.0038 0.514 0.183 0.171 0.8782 0.2435 0.4116 Baa -0.0011 -0.587 -0.210 -0.196 -0.0633 -0.4889 0.8700 16 H(1) Bbb -0.0010 -0.551 -0.197 -0.184 -0.6384 0.6899 0.3413 Bcc 0.0021 1.139 0.406 0.380 0.7671 0.5338 0.3558 Baa -0.0016 -0.847 -0.302 -0.283 -0.5512 0.3204 0.7704 17 H(1) Bbb -0.0015 -0.802 -0.286 -0.268 -0.0284 0.9156 -0.4011 Bcc 0.0031 1.650 0.589 0.550 0.8339 0.2430 0.4956 Baa -0.0011 -0.573 -0.204 -0.191 -0.1313 0.7911 -0.5975 18 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 -0.2924 0.5450 0.7858 Bcc 0.0021 1.112 0.397 0.371 0.9473 0.2778 0.1597 Baa -0.0284 2.055 0.733 0.686 0.0088 -0.6364 0.7713 19 O(17) Bbb -0.0235 1.700 0.607 0.567 -0.0775 0.7686 0.6350 Bcc 0.0519 -3.755 -1.340 -1.253 0.9970 0.0654 0.0426 Baa -0.0494 3.571 1.274 1.191 0.0140 0.6729 0.7396 20 O(17) Bbb -0.0457 3.305 1.179 1.102 0.1821 0.7256 -0.6636 Bcc 0.0950 -6.876 -2.454 -2.294 0.9832 -0.1440 0.1124 Baa -0.0215 -11.493 -4.101 -3.834 -0.0692 0.1352 0.9884 21 H(1) Bbb -0.0163 -8.682 -3.098 -2.896 0.2525 0.9609 -0.1138 Bcc 0.0378 20.175 7.199 6.730 0.9651 -0.2417 0.1006 Baa -0.9300 67.292 24.011 22.446 -0.0557 -0.4715 0.8801 22 O(17) Bbb -0.8321 60.209 21.484 20.083 0.1786 0.8625 0.4734 Bcc 1.7620 -127.500 -45.495 -42.529 0.9823 -0.1835 -0.0362 Baa -1.4361 103.912 37.078 34.661 0.1148 0.7576 -0.6426 23 O(17) Bbb -1.3935 100.831 35.979 33.634 0.1296 0.6299 0.7658 Bcc 2.8295 -204.743 -73.057 -68.295 0.9849 -0.1712 -0.0258 --------------------------------------------------------------------------------- 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 0.001972680 0.000093649 0.003066385 2 6 -0.000410292 0.000172544 0.001487711 3 1 -0.000158497 0.003850535 -0.000660866 4 1 -0.003376252 -0.000319933 0.001757342 5 6 -0.000345099 0.004803677 -0.002581111 6 6 -0.000097881 -0.000430825 -0.001199361 7 1 0.000548136 -0.001612161 -0.002643308 8 1 -0.000205711 0.003161386 -0.001861614 9 6 -0.000644808 0.005289176 -0.000465021 10 1 -0.000075895 0.001374549 0.002839896 11 6 0.001171293 0.000067715 -0.000564939 12 1 0.001215153 -0.001812040 -0.002901908 13 1 0.000094569 0.003854347 -0.001343920 14 1 0.003513066 0.000039183 0.002114691 15 6 -0.000801549 -0.000182620 -0.000791751 16 1 -0.000854514 0.003346638 -0.001765492 17 1 -0.000027038 -0.002246353 -0.002944176 18 1 -0.003584888 -0.000924458 0.001138555 19 8 -0.001780043 0.003576529 0.014604206 20 8 -0.008270722 -0.009449348 -0.012644062 21 1 0.011020432 -0.003861884 0.002180569 22 8 -0.001287739 0.008569645 0.017247218 23 8 0.002385599 -0.017359950 -0.014069043 ------------------------------------------------------------------- Cartesian Forces: Max 0.017359950 RMS 0.005104643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022417426 RMS 0.003753161 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00307 0.00310 0.00376 0.00434 Eigenvalues --- 0.00579 0.00628 0.01042 0.03023 0.03805 Eigenvalues --- 0.04170 0.04587 0.04697 0.05452 0.05525 Eigenvalues --- 0.05625 0.05642 0.05647 0.05684 0.05746 Eigenvalues --- 0.06830 0.07845 0.09164 0.12795 0.15717 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16898 0.17169 0.19861 0.22017 0.25000 Eigenvalues --- 0.25000 0.27924 0.28992 0.29014 0.29472 Eigenvalues --- 0.29878 0.33916 0.34067 0.34100 0.34114 Eigenvalues --- 0.34168 0.34221 0.34243 0.34252 0.34308 Eigenvalues --- 0.34318 0.34321 0.34397 0.34414 0.38187 Eigenvalues --- 0.38363 0.51182 0.61401 RFO step: Lambda=-4.37780911D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05465268 RMS(Int)= 0.00175197 Iteration 2 RMS(Cart)= 0.00176014 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06813 -0.00357 0.00000 -0.01028 -0.01028 2.05785 R2 2.07137 -0.00386 0.00000 -0.01117 -0.01117 2.06020 R3 2.06792 -0.00378 0.00000 -0.01087 -0.01087 2.05704 R4 2.90019 -0.00704 0.00000 -0.02392 -0.02392 2.87627 R5 2.92306 -0.00728 0.00000 -0.02565 -0.02565 2.89740 R6 2.89974 -0.00682 0.00000 -0.02317 -0.02317 2.87656 R7 2.73840 -0.01056 0.00000 -0.02723 -0.02723 2.71118 R8 2.06959 -0.00309 0.00000 -0.00892 -0.00892 2.06066 R9 2.07471 -0.00366 0.00000 -0.01066 -0.01066 2.06405 R10 2.89028 -0.00685 0.00000 -0.02291 -0.02291 2.86737 R11 2.06665 -0.00310 0.00000 -0.00890 -0.00890 2.05775 R12 2.88207 -0.00687 0.00000 -0.02268 -0.02268 2.85939 R13 2.80461 -0.00936 0.00000 -0.02709 -0.02709 2.77752 R14 2.06796 -0.00357 0.00000 -0.01026 -0.01026 2.05770 R15 2.07047 -0.00404 0.00000 -0.01169 -0.01169 2.05879 R16 2.06907 -0.00407 0.00000 -0.01175 -0.01175 2.05733 R17 2.07217 -0.00382 0.00000 -0.01108 -0.01108 2.06109 R18 2.06636 -0.00364 0.00000 -0.01043 -0.01043 2.05593 R19 2.06922 -0.00383 0.00000 -0.01105 -0.01105 2.05816 R20 2.74094 -0.01708 0.00000 -0.04422 -0.04422 2.69672 R21 1.85391 -0.01184 0.00000 -0.02294 -0.02294 1.83096 R22 2.49849 -0.02242 0.00000 -0.03625 -0.03625 2.46224 A1 1.89787 0.00066 0.00000 0.00332 0.00331 1.90118 A2 1.88095 0.00068 0.00000 0.00420 0.00419 1.88515 A3 1.95063 -0.00083 0.00000 -0.00539 -0.00540 1.94523 A4 1.89087 0.00061 0.00000 0.00441 0.00441 1.89528 A5 1.92158 -0.00058 0.00000 -0.00355 -0.00356 1.91802 A6 1.92048 -0.00047 0.00000 -0.00248 -0.00248 1.91800 A7 1.97267 -0.00087 0.00000 -0.00735 -0.00736 1.96531 A8 1.93088 0.00052 0.00000 0.00158 0.00155 1.93243 A9 1.77752 0.00037 0.00000 0.00563 0.00564 1.78316 A10 1.91384 -0.00010 0.00000 -0.00343 -0.00345 1.91040 A11 1.94364 0.00044 0.00000 0.00422 0.00424 1.94787 A12 1.92180 -0.00033 0.00000 0.00011 0.00011 1.92190 A13 1.90305 0.00020 0.00000 0.00419 0.00419 1.90725 A14 1.88016 0.00008 0.00000 -0.00469 -0.00475 1.87541 A15 2.05689 -0.00081 0.00000 -0.00464 -0.00467 2.05221 A16 1.85590 0.00012 0.00000 0.00467 0.00469 1.86059 A17 1.89397 0.00059 0.00000 0.00724 0.00725 1.90122 A18 1.86379 -0.00012 0.00000 -0.00618 -0.00623 1.85756 A19 1.94912 -0.00014 0.00000 -0.00246 -0.00248 1.94663 A20 1.97980 -0.00126 0.00000 -0.00876 -0.00876 1.97103 A21 1.94414 0.00117 0.00000 0.00578 0.00576 1.94990 A22 1.92642 0.00071 0.00000 0.00309 0.00307 1.92949 A23 1.75222 0.00008 0.00000 0.00739 0.00739 1.75961 A24 1.89871 -0.00038 0.00000 -0.00305 -0.00304 1.89567 A25 1.93135 -0.00079 0.00000 -0.00526 -0.00526 1.92608 A26 1.91509 -0.00053 0.00000 -0.00335 -0.00336 1.91173 A27 1.93188 -0.00034 0.00000 -0.00148 -0.00148 1.93039 A28 1.89612 0.00054 0.00000 0.00214 0.00212 1.89824 A29 1.89820 0.00062 0.00000 0.00394 0.00394 1.90214 A30 1.89034 0.00056 0.00000 0.00434 0.00434 1.89467 A31 1.92922 -0.00068 0.00000 -0.00449 -0.00450 1.92472 A32 1.93712 -0.00073 0.00000 -0.00456 -0.00457 1.93256 A33 1.91758 -0.00047 0.00000 -0.00235 -0.00235 1.91523 A34 1.89537 0.00063 0.00000 0.00291 0.00289 1.89826 A35 1.89325 0.00062 0.00000 0.00404 0.00404 1.89729 A36 1.89025 0.00069 0.00000 0.00489 0.00488 1.89513 A37 1.91858 -0.00400 0.00000 -0.01572 -0.01572 1.90286 A38 1.75945 -0.00090 0.00000 -0.00546 -0.00546 1.75399 A39 1.96818 -0.00365 0.00000 -0.01434 -0.01434 1.95384 D1 1.12849 0.00022 0.00000 0.00793 0.00793 1.13642 D2 -3.00089 -0.00014 0.00000 -0.00075 -0.00075 -3.00164 D3 -0.95845 -0.00011 0.00000 0.00304 0.00305 -0.95541 D4 -0.98267 0.00033 0.00000 0.00975 0.00974 -0.97293 D5 1.17113 -0.00003 0.00000 0.00107 0.00106 1.17220 D6 -3.06961 0.00000 0.00000 0.00485 0.00486 -3.06475 D7 -3.06562 0.00023 0.00000 0.00807 0.00806 -3.05756 D8 -0.91182 -0.00014 0.00000 -0.00061 -0.00061 -0.91244 D9 1.13062 -0.00010 0.00000 0.00317 0.00318 1.13380 D10 -3.11876 0.00020 0.00000 0.03903 0.03904 -3.07972 D11 1.15727 -0.00009 0.00000 0.03388 0.03390 1.19117 D12 -0.95082 0.00055 0.00000 0.04902 0.04902 -0.90180 D13 1.00125 0.00022 0.00000 0.04483 0.04481 1.04606 D14 -1.00591 -0.00007 0.00000 0.03967 0.03967 -0.96624 D15 -3.11400 0.00057 0.00000 0.05482 0.05479 -3.05921 D16 -1.13021 0.00041 0.00000 0.04422 0.04422 -1.08599 D17 -3.13736 0.00012 0.00000 0.03907 0.03908 -3.09828 D18 1.03773 0.00076 0.00000 0.05421 0.05420 1.09193 D19 -1.07336 0.00040 0.00000 0.00672 0.00673 -1.06664 D20 3.10563 0.00054 0.00000 0.00907 0.00907 3.11470 D21 1.01550 0.00044 0.00000 0.00741 0.00741 1.02291 D22 1.11405 -0.00041 0.00000 -0.00403 -0.00403 1.11002 D23 -0.99014 -0.00027 0.00000 -0.00168 -0.00169 -0.99183 D24 -3.08027 -0.00037 0.00000 -0.00335 -0.00335 -3.08362 D25 -3.02470 -0.00014 0.00000 -0.00096 -0.00095 -3.02565 D26 1.15430 0.00000 0.00000 0.00140 0.00139 1.15569 D27 -0.93583 -0.00010 0.00000 -0.00027 -0.00027 -0.93610 D28 -3.07101 0.00002 0.00000 0.02691 0.02692 -3.04409 D29 1.10485 0.00062 0.00000 0.03027 0.03026 1.13510 D30 -1.02200 0.00067 0.00000 0.03170 0.03170 -0.99031 D31 0.84502 -0.00008 0.00000 -0.01871 -0.01871 0.82631 D32 3.03532 -0.00023 0.00000 -0.02353 -0.02350 3.01181 D33 -1.09856 -0.00077 0.00000 -0.02967 -0.02966 -1.12822 D34 3.01748 0.00008 0.00000 -0.01025 -0.01025 3.00723 D35 -1.07541 -0.00007 0.00000 -0.01506 -0.01505 -1.09046 D36 1.07389 -0.00061 0.00000 -0.02120 -0.02120 1.05269 D37 -1.27152 0.00044 0.00000 -0.00446 -0.00448 -1.27601 D38 0.91877 0.00029 0.00000 -0.00928 -0.00928 0.90949 D39 3.06807 -0.00025 0.00000 -0.01541 -0.01543 3.05264 D40 0.99040 0.00025 0.00000 0.00144 0.00146 0.99185 D41 -1.10177 0.00042 0.00000 0.00425 0.00426 -1.09751 D42 3.09609 0.00028 0.00000 0.00194 0.00195 3.09804 D43 -3.09041 -0.00034 0.00000 -0.00616 -0.00617 -3.09658 D44 1.10061 -0.00017 0.00000 -0.00335 -0.00336 1.09724 D45 -0.98472 -0.00031 0.00000 -0.00567 -0.00567 -0.99039 D46 -1.18368 -0.00010 0.00000 0.00246 0.00245 -1.18122 D47 3.00734 0.00008 0.00000 0.00527 0.00526 3.01260 D48 0.92202 -0.00007 0.00000 0.00296 0.00295 0.92497 D49 -1.02738 0.00004 0.00000 -0.03933 -0.03931 -1.06669 D50 -3.09332 -0.00034 0.00000 -0.04294 -0.04297 -3.13629 D51 1.16757 -0.00103 0.00000 -0.04873 -0.04873 1.11884 D52 -1.84177 0.00141 0.00000 0.13262 0.13262 -1.70915 Item Value Threshold Converged? Maximum Force 0.022417 0.000450 NO RMS Force 0.003753 0.000300 NO Maximum Displacement 0.245065 0.001800 NO RMS Displacement 0.054897 0.001200 NO Predicted change in Energy=-2.316305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.792966 -1.180109 -1.978447 2 6 0 1.506398 -1.326765 -1.168903 3 1 0 1.446803 -2.360562 -0.827917 4 1 0 2.504976 -1.148633 -1.563909 5 6 0 1.232628 -0.381739 -0.007596 6 6 0 -0.113334 -0.658387 0.672607 7 1 0 -0.282529 0.085452 1.451818 8 1 0 -0.033728 -1.624684 1.175542 9 6 0 -1.344541 -0.734566 -0.210948 10 1 0 -1.172998 -1.365081 -1.082014 11 6 0 -2.579861 -1.186482 0.536918 12 1 0 -2.774290 -0.526534 1.380921 13 1 0 -2.429365 -2.198607 0.910928 14 1 0 -3.447548 -1.185539 -0.120627 15 6 0 2.348236 -0.460145 1.025071 16 1 0 2.416282 -1.469734 1.432113 17 1 0 2.166306 0.234987 1.841976 18 1 0 3.299358 -0.206618 0.558911 19 8 0 1.245476 0.900276 -0.651503 20 8 0 1.129032 1.920027 0.339964 21 1 0 0.179800 2.107624 0.289574 22 8 0 -1.631899 0.554574 -0.855816 23 8 0 -1.869551 1.493049 0.016243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088970 0.000000 3 H 1.773328 1.090210 0.000000 4 H 1.761764 1.088540 1.769234 0.000000 5 C 2.171394 1.522058 2.152798 2.151536 0.000000 6 C 2.849853 2.541932 2.753724 3.478203 1.533239 7 H 3.811174 3.473153 3.764407 4.288095 2.154960 8 H 3.290701 2.820845 2.597563 3.765134 2.132695 9 C 2.809181 3.065327 3.288786 4.101309 2.609145 10 H 2.168599 2.681079 2.814055 3.715719 2.812183 11 C 4.207501 4.430239 4.410812 5.501861 3.934358 12 H 4.943463 5.046411 5.104924 6.076980 4.243152 13 H 4.446262 4.536082 4.251410 5.619163 4.189855 14 H 4.629631 5.065610 5.082874 6.125110 4.750043 15 C 3.458082 2.504644 2.803164 2.683543 1.522213 16 H 3.788265 2.759277 2.615568 3.014485 2.158132 17 H 4.299325 3.455423 3.792478 3.691769 2.161718 18 H 3.697008 2.730344 3.161443 2.454547 2.150109 19 O 2.508694 2.301195 3.271807 2.572324 1.434692 20 O 3.885719 3.600103 4.448411 3.864534 2.330162 21 H 4.040925 3.960056 4.776899 4.409654 2.719133 22 O 3.185812 3.672379 4.239953 4.529464 3.130762 23 O 4.267735 4.555541 5.153749 5.349005 3.624763 6 7 8 9 10 6 C 0.000000 7 H 1.090455 0.000000 8 H 1.092250 1.750084 0.000000 9 C 1.517347 2.136606 2.105444 0.000000 10 H 2.168179 3.052423 2.542025 1.088914 0.000000 11 C 2.526075 2.780754 2.661326 1.513125 2.152232 12 H 2.756770 2.566793 2.959526 2.149769 3.055053 13 H 2.791608 3.180942 2.477597 2.139829 2.499008 14 H 3.467577 3.755708 3.677916 2.152713 2.475899 15 C 2.494565 2.720425 2.655663 3.903799 4.202119 16 H 2.762985 3.114894 2.468276 4.169401 4.383459 17 H 2.713356 2.484226 2.956800 4.180978 4.718145 18 H 3.444341 3.703038 3.674317 4.736792 4.902717 19 O 2.455415 2.724462 3.368958 3.094347 3.341586 20 O 2.881379 2.567954 3.822980 3.670003 4.255972 21 H 2.807750 2.377759 3.841960 3.263767 3.971271 22 O 2.472528 2.714046 3.380789 1.469799 1.986663 23 O 2.853733 2.561415 3.799274 2.299896 3.140106 11 12 13 14 15 11 C 0.000000 12 H 1.088888 0.000000 13 H 1.089463 1.770789 0.000000 14 H 1.088690 1.772628 1.768363 0.000000 15 C 5.005197 5.135300 5.085347 5.952305 0.000000 16 H 5.083606 5.275820 4.927797 6.072583 1.090680 17 H 5.123462 5.020157 5.282938 6.114333 1.087953 18 H 5.960355 6.137364 6.075376 6.851335 1.089134 19 O 4.516648 4.724940 5.054575 5.163034 2.424402 20 O 4.842011 4.722835 5.472781 5.549933 2.760625 21 H 4.304421 4.105664 5.073209 4.916384 3.440423 22 O 2.422729 2.734382 3.367097 2.620129 4.517617 23 O 2.820555 2.599926 3.839555 3.111855 4.756304 16 17 18 19 20 16 H 0.000000 17 H 1.771031 0.000000 18 H 1.771374 1.767789 0.000000 19 O 3.365885 2.740069 2.628449 0.000000 20 O 3.786856 2.484218 3.046452 1.427045 0.000000 21 H 4.370896 3.140531 3.893572 1.865202 0.968903 22 O 5.071509 4.669752 5.186343 2.905261 3.304102 23 O 5.399179 4.604798 5.468178 3.240472 3.046080 21 22 23 21 H 0.000000 22 O 2.646910 0.000000 23 O 2.156907 1.302959 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751343 -1.183347 1.982102 2 6 0 -1.471354 -1.344068 1.181098 3 1 0 -1.398279 -2.377611 0.841970 4 1 0 -2.468235 -1.181668 1.587021 5 6 0 -1.226694 -0.397634 0.014452 6 6 0 0.115916 -0.653460 -0.680368 7 1 0 0.263738 0.091065 -1.463262 8 1 0 0.046847 -1.622272 -1.180011 9 6 0 1.358179 -0.706665 0.189285 10 1 0 1.207149 -1.337681 1.063781 11 6 0 2.592346 -1.139766 -0.571505 12 1 0 2.766071 -0.478868 -1.419271 13 1 0 2.454635 -2.155250 -0.941313 14 1 0 3.467303 -1.122550 0.076107 15 6 0 -2.352478 -0.497443 -1.005244 16 1 0 -2.408173 -1.509095 -1.409027 17 1 0 -2.191534 0.198496 -1.825858 18 1 0 -3.302371 -0.258677 -0.528896 19 8 0 -1.253763 0.885670 0.655342 20 8 0 -1.165724 1.904625 -0.339864 21 1 0 -0.219266 2.108243 -0.300749 22 8 0 1.631146 0.588798 0.827699 23 8 0 1.843088 1.528836 -0.049291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8649959 1.0231980 0.8325508 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.7232970184 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.7068998762 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.68D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000478 -0.003935 -0.006860 Ang= -0.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186324448 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000456415 0.000016961 -0.000176398 2 6 0.000240095 -0.001063141 0.000024862 3 1 -0.000056994 -0.000114115 -0.000373809 4 1 -0.000038033 -0.000161270 -0.000054653 5 6 0.001399026 0.000346598 -0.002810635 6 6 -0.000098738 -0.001160632 -0.000715165 7 1 -0.000403107 -0.000416129 0.000383396 8 1 0.000028453 0.000559520 0.000564775 9 6 -0.001115183 0.001729962 -0.002191189 10 1 0.000058617 -0.000671149 0.000637535 11 6 -0.000437951 -0.001129356 0.000258000 12 1 -0.000067092 -0.000217603 -0.000047781 13 1 -0.000235008 0.000068990 0.000032448 14 1 -0.000215307 -0.000075651 0.000226474 15 6 0.000765074 -0.000748944 0.000735385 16 1 0.000160075 0.000108211 -0.000108031 17 1 0.000305742 -0.000406355 0.000008623 18 1 0.000147214 0.000049482 0.000258469 19 8 0.000703770 0.001449965 0.005742087 20 8 -0.005139132 -0.001594427 -0.005041683 21 1 0.001615236 0.002609771 0.000827065 22 8 -0.000531515 0.002261595 0.005664076 23 8 0.002458342 -0.001442284 -0.003843852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005742087 RMS 0.001653867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009528294 RMS 0.001458660 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.56D-03 DEPred=-2.32D-03 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2429D-01 Trust test= 6.71D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00306 0.00310 0.00383 0.00434 Eigenvalues --- 0.00590 0.00758 0.01183 0.03131 0.03874 Eigenvalues --- 0.04230 0.04575 0.04747 0.05504 0.05573 Eigenvalues --- 0.05659 0.05671 0.05674 0.05677 0.05781 Eigenvalues --- 0.06749 0.07756 0.09109 0.12770 0.15556 Eigenvalues --- 0.15798 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16238 Eigenvalues --- 0.16852 0.17070 0.19858 0.22036 0.22911 Eigenvalues --- 0.25062 0.28151 0.29000 0.29210 0.29658 Eigenvalues --- 0.31224 0.33900 0.34041 0.34071 0.34132 Eigenvalues --- 0.34174 0.34228 0.34247 0.34283 0.34310 Eigenvalues --- 0.34315 0.34377 0.34391 0.34515 0.36595 Eigenvalues --- 0.39185 0.49906 0.57545 RFO step: Lambda=-2.64011770D-03 EMin= 2.47561122D-03 Quartic linear search produced a step of -0.22444. Iteration 1 RMS(Cart)= 0.09620673 RMS(Int)= 0.00543849 Iteration 2 RMS(Cart)= 0.00611028 RMS(Int)= 0.00002480 Iteration 3 RMS(Cart)= 0.00002392 RMS(Int)= 0.00001987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 -0.00016 0.00231 -0.00991 -0.00760 2.05025 R2 2.06020 -0.00001 0.00251 -0.01037 -0.00786 2.05234 R3 2.05704 -0.00004 0.00244 -0.01017 -0.00773 2.04931 R4 2.87627 0.00137 0.00537 -0.01838 -0.01301 2.86326 R5 2.89740 0.00101 0.00576 -0.02087 -0.01511 2.88229 R6 2.87656 0.00167 0.00520 -0.01688 -0.01168 2.86489 R7 2.71118 0.00149 0.00611 -0.02214 -0.01603 2.69514 R8 2.06066 0.00005 0.00200 -0.00815 -0.00615 2.05452 R9 2.06405 -0.00023 0.00239 -0.01043 -0.00803 2.05602 R10 2.86737 -0.00039 0.00514 -0.02227 -0.01713 2.85024 R11 2.05775 -0.00011 0.00200 -0.00851 -0.00651 2.05123 R12 2.85939 0.00142 0.00509 -0.01722 -0.01213 2.84726 R13 2.77752 -0.00046 0.00608 -0.02618 -0.02010 2.75742 R14 2.05770 -0.00016 0.00230 -0.00988 -0.00757 2.05013 R15 2.05879 -0.00009 0.00262 -0.01103 -0.00841 2.05038 R16 2.05733 0.00003 0.00264 -0.01081 -0.00817 2.04916 R17 2.06109 -0.00013 0.00249 -0.01058 -0.00809 2.05300 R18 2.05593 -0.00031 0.00234 -0.01038 -0.00804 2.04790 R19 2.05816 0.00003 0.00248 -0.01018 -0.00769 2.05047 R20 2.69672 -0.00191 0.00992 -0.04501 -0.03508 2.66164 R21 1.83096 -0.00112 0.00515 -0.02305 -0.01790 1.81306 R22 2.46224 -0.00406 0.00814 -0.03897 -0.03083 2.43140 A1 1.90118 -0.00029 -0.00074 0.00245 0.00171 1.90289 A2 1.88515 -0.00031 -0.00094 0.00138 0.00043 1.88558 A3 1.94523 0.00028 0.00121 -0.00366 -0.00245 1.94279 A4 1.89528 -0.00024 -0.00099 0.00297 0.00198 1.89726 A5 1.91802 0.00049 0.00080 -0.00037 0.00043 1.91845 A6 1.91800 0.00004 0.00056 -0.00253 -0.00198 1.91602 A7 1.96531 0.00156 0.00165 -0.00058 0.00106 1.96637 A8 1.93243 -0.00116 -0.00035 -0.00269 -0.00306 1.92937 A9 1.78316 -0.00015 -0.00127 0.00515 0.00388 1.78704 A10 1.91040 -0.00042 0.00077 -0.00566 -0.00488 1.90551 A11 1.94787 -0.00139 -0.00095 -0.00577 -0.00671 1.94116 A12 1.92190 0.00161 -0.00002 0.01058 0.01055 1.93245 A13 1.90725 -0.00025 -0.00094 -0.00605 -0.00705 1.90020 A14 1.87541 0.00018 0.00107 0.00796 0.00897 1.88438 A15 2.05221 0.00074 0.00105 -0.00068 0.00029 2.05250 A16 1.86059 -0.00026 -0.00105 -0.00103 -0.00203 1.85856 A17 1.90122 -0.00112 -0.00163 -0.00896 -0.01063 1.89059 A18 1.85756 0.00067 0.00140 0.00953 0.01089 1.86845 A19 1.94663 0.00087 0.00056 0.00182 0.00240 1.94903 A20 1.97103 0.00033 0.00197 -0.00784 -0.00587 1.96516 A21 1.94990 -0.00306 -0.00129 -0.01050 -0.01177 1.93813 A22 1.92949 -0.00101 -0.00069 0.00022 -0.00050 1.92899 A23 1.75961 0.00044 -0.00166 0.01101 0.00934 1.76895 A24 1.89567 0.00245 0.00068 0.00744 0.00806 1.90373 A25 1.92608 0.00010 0.00118 -0.00442 -0.00323 1.92285 A26 1.91173 0.00022 0.00075 -0.00206 -0.00130 1.91042 A27 1.93039 0.00039 0.00033 0.00066 0.00099 1.93139 A28 1.89824 -0.00020 -0.00048 0.00072 0.00024 1.89848 A29 1.90214 -0.00024 -0.00088 0.00252 0.00164 1.90378 A30 1.89467 -0.00028 -0.00097 0.00271 0.00174 1.89642 A31 1.92472 -0.00005 0.00101 -0.00465 -0.00363 1.92108 A32 1.93256 0.00049 0.00103 -0.00152 -0.00049 1.93206 A33 1.91523 0.00031 0.00053 -0.00063 -0.00010 1.91513 A34 1.89826 -0.00024 -0.00065 0.00147 0.00082 1.89908 A35 1.89729 -0.00021 -0.00091 0.00220 0.00129 1.89858 A36 1.89513 -0.00034 -0.00110 0.00334 0.00224 1.89737 A37 1.90286 0.00953 0.00353 0.01579 0.01932 1.92218 A38 1.75399 0.00468 0.00123 0.01810 0.01933 1.77332 A39 1.95384 0.00387 0.00322 -0.00095 0.00227 1.95611 D1 1.13642 -0.00001 -0.00178 0.02229 0.02051 1.15693 D2 -3.00164 -0.00029 0.00017 0.01251 0.01268 -2.98896 D3 -0.95541 0.00098 -0.00068 0.02631 0.02562 -0.92979 D4 -0.97293 -0.00015 -0.00219 0.02186 0.01967 -0.95325 D5 1.17220 -0.00044 -0.00024 0.01207 0.01184 1.18404 D6 -3.06475 0.00083 -0.00109 0.02588 0.02478 -3.03997 D7 -3.05756 -0.00018 -0.00181 0.02000 0.01819 -3.03936 D8 -0.91244 -0.00047 0.00014 0.01022 0.01036 -0.90207 D9 1.13380 0.00081 -0.00071 0.02402 0.02330 1.15710 D10 -3.07972 -0.00043 -0.00876 -0.05263 -0.06140 -3.14112 D11 1.19117 -0.00009 -0.00761 -0.05256 -0.06016 1.13101 D12 -0.90180 -0.00160 -0.01100 -0.07082 -0.08183 -0.98363 D13 1.04606 0.00029 -0.01006 -0.04458 -0.05464 0.99142 D14 -0.96624 0.00062 -0.00890 -0.04452 -0.05339 -1.01963 D15 -3.05921 -0.00089 -0.01230 -0.06278 -0.07506 -3.13427 D16 -1.08599 -0.00053 -0.00993 -0.05021 -0.06016 -1.14614 D17 -3.09828 -0.00020 -0.00877 -0.05015 -0.05892 3.12599 D18 1.09193 -0.00171 -0.01217 -0.06841 -0.08059 1.01135 D19 -1.06664 -0.00016 -0.00151 0.01765 0.01614 -1.05050 D20 3.11470 -0.00015 -0.00204 0.01985 0.01781 3.13251 D21 1.02291 -0.00025 -0.00166 0.01707 0.01540 1.03831 D22 1.11002 0.00072 0.00091 0.01106 0.01198 1.12199 D23 -0.99183 0.00073 0.00038 0.01326 0.01365 -0.97818 D24 -3.08362 0.00063 0.00075 0.01048 0.01124 -3.07238 D25 -3.02565 -0.00024 0.00021 0.00703 0.00724 -3.01841 D26 1.15569 -0.00023 -0.00031 0.00923 0.00891 1.16460 D27 -0.93610 -0.00033 0.00006 0.00645 0.00650 -0.92960 D28 -3.04409 -0.00148 -0.00604 -0.10511 -0.11118 3.12792 D29 1.13510 -0.00255 -0.00679 -0.10465 -0.11145 1.02366 D30 -0.99031 -0.00219 -0.00711 -0.10089 -0.10797 -1.09828 D31 0.82631 0.00091 0.00420 0.05081 0.05502 0.88133 D32 3.01181 0.00052 0.00528 0.04643 0.05167 3.06349 D33 -1.12822 0.00166 0.00666 0.04241 0.04909 -1.07914 D34 3.00723 0.00017 0.00230 0.03410 0.03643 3.04365 D35 -1.09046 -0.00023 0.00338 0.02972 0.03309 -1.05737 D36 1.05269 0.00092 0.00476 0.02569 0.03050 1.08319 D37 -1.27601 -0.00033 0.00101 0.03347 0.03446 -1.24155 D38 0.90949 -0.00072 0.00208 0.02908 0.03112 0.94061 D39 3.05264 0.00042 0.00346 0.02506 0.02853 3.08117 D40 0.99185 -0.00089 -0.00033 -0.00750 -0.00785 0.98401 D41 -1.09751 -0.00084 -0.00096 -0.00435 -0.00533 -1.10283 D42 3.09804 -0.00087 -0.00044 -0.00681 -0.00727 3.09078 D43 -3.09658 -0.00027 0.00138 -0.01092 -0.00953 -3.10611 D44 1.09724 -0.00023 0.00075 -0.00777 -0.00701 1.09023 D45 -0.99039 -0.00026 0.00127 -0.01023 -0.00895 -0.99934 D46 -1.18122 0.00101 -0.00055 0.00600 0.00547 -1.17576 D47 3.01260 0.00106 -0.00118 0.00915 0.00799 3.02059 D48 0.92497 0.00103 -0.00066 0.00669 0.00605 0.93101 D49 -1.06669 0.00146 0.00882 0.11716 0.12597 -0.94071 D50 -3.13629 0.00154 0.00964 0.11347 0.12317 -3.01312 D51 1.11884 0.00154 0.01094 0.10524 0.11613 1.23498 D52 -1.70915 -0.00274 -0.02977 -0.14785 -0.17761 -1.88676 Item Value Threshold Converged? Maximum Force 0.009528 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.489173 0.001800 NO RMS Displacement 0.094570 0.001200 NO Predicted change in Energy=-1.656579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.837749 -1.188053 -1.977101 2 6 0 1.537051 -1.330273 -1.159875 3 1 0 1.487660 -2.362951 -0.827250 4 1 0 2.535525 -1.132835 -1.534167 5 6 0 1.229621 -0.400323 -0.003834 6 6 0 -0.103869 -0.716065 0.665855 7 1 0 -0.262184 -0.015388 1.481942 8 1 0 -0.027502 -1.703232 1.116864 9 6 0 -1.337756 -0.720291 -0.201569 10 1 0 -1.201415 -1.329526 -1.089533 11 6 0 -2.571659 -1.149405 0.549100 12 1 0 -2.722298 -0.514111 1.415515 13 1 0 -2.452682 -2.174504 0.884167 14 1 0 -3.446736 -1.092295 -0.088731 15 6 0 2.333787 -0.457854 1.033405 16 1 0 2.429288 -1.468408 1.420603 17 1 0 2.120822 0.213283 1.857194 18 1 0 3.276274 -0.166336 0.581638 19 8 0 1.199156 0.876704 -0.638139 20 8 0 0.902612 1.879641 0.305256 21 1 0 0.005960 2.116624 0.059577 22 8 0 -1.570095 0.595193 -0.788663 23 8 0 -1.610692 1.522209 0.102652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084946 0.000000 3 H 1.767745 1.086049 0.000000 4 H 1.755472 1.084447 1.763785 0.000000 5 C 2.160524 1.515174 2.143946 2.140999 0.000000 6 C 2.845107 2.530446 2.733964 3.461241 1.525244 7 H 3.814443 3.456207 3.728991 4.262954 2.140370 8 H 3.253719 2.787555 2.551572 3.731276 2.129294 9 C 2.846777 3.091107 3.327579 4.116833 2.594783 10 H 2.228448 2.739369 2.892729 3.768436 2.819946 11 C 4.243495 4.453629 4.454784 5.515760 3.913641 12 H 4.963666 5.043888 5.115852 6.060375 4.200614 13 H 4.470669 4.561667 4.300088 5.640534 4.182777 14 H 4.683153 5.103148 5.148615 6.154541 4.728038 15 C 3.440125 2.491260 2.794165 2.662465 1.516033 16 H 3.762444 2.733868 2.596096 2.975661 2.146864 17 H 4.279233 3.438903 3.774137 3.672238 2.152714 18 H 3.679327 2.722593 3.163736 2.441200 2.141569 19 O 2.487299 2.292843 3.257969 2.574295 1.426208 20 O 3.824148 3.585061 4.429947 3.889073 2.323942 21 H 3.969990 3.963887 4.800883 4.415620 2.799355 22 O 3.223363 3.674177 4.254641 4.516412 3.073340 23 O 4.203065 4.431581 5.055588 5.188405 3.431449 6 7 8 9 10 6 C 0.000000 7 H 1.087203 0.000000 8 H 1.087998 1.742750 0.000000 9 C 1.508284 2.118479 2.102666 0.000000 10 H 2.159243 3.036709 2.527037 1.085466 0.000000 11 C 2.508268 2.736762 2.664923 1.506705 2.143626 12 H 2.731107 2.511035 2.960596 2.138791 3.041916 13 H 2.773379 3.133273 2.481480 2.129935 2.484985 14 H 3.447566 3.710541 3.676665 2.144509 2.469687 15 C 2.478695 2.671334 2.670883 3.882558 4.214775 16 H 2.748189 3.059257 2.486607 4.169141 4.416115 17 H 2.689280 2.423185 2.972612 4.131807 4.701140 18 H 3.425589 3.654315 3.682860 4.712701 4.918894 19 O 2.436224 2.725084 3.352730 3.029341 3.291497 20 O 2.807263 2.516440 3.789565 3.469260 4.083028 21 H 2.898924 2.576916 3.963619 3.149897 3.828075 22 O 2.446393 2.690555 3.360563 1.459163 1.982673 23 O 2.756372 2.466803 3.733442 2.279441 3.117885 11 12 13 14 15 11 C 0.000000 12 H 1.084880 0.000000 13 H 1.085013 1.764066 0.000000 14 H 1.084366 1.766880 1.762342 0.000000 15 C 4.977569 5.070815 5.087184 5.922512 0.000000 16 H 5.086330 5.239231 4.961851 6.078421 1.086398 17 H 5.058400 4.917316 5.250262 6.040602 1.083701 18 H 5.930076 6.066231 6.078257 6.819506 1.085062 19 O 4.442263 4.640007 4.996320 5.075739 2.421258 20 O 4.615749 4.483603 5.294264 5.282467 2.835903 21 H 4.189355 4.025261 5.013846 4.715959 3.604866 22 O 2.415856 2.723330 3.353884 2.619027 4.434990 23 O 2.874073 2.665686 3.871099 3.200519 4.510639 16 17 18 19 20 16 H 0.000000 17 H 1.764610 0.000000 18 H 1.765401 1.762448 0.000000 19 O 3.354279 2.741583 2.624920 0.000000 20 O 3.845019 2.582498 3.145899 1.408479 0.000000 21 H 4.536228 3.365527 4.022363 1.856859 0.959429 22 O 5.013419 4.557333 5.093618 2.787591 2.993451 23 O 5.196366 4.326188 5.192595 2.976692 2.546664 21 22 23 21 H 0.000000 22 O 2.349088 0.000000 23 O 1.723005 1.286643 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.862311 -1.156710 1.984693 2 6 0 -1.558128 -1.294224 1.163696 3 1 0 -1.521563 -2.329713 0.838231 4 1 0 -2.556101 -1.079804 1.529893 5 6 0 -1.229454 -0.376595 0.003661 6 6 0 0.103744 -0.716147 -0.654866 7 1 0 0.277707 -0.023320 -1.474462 8 1 0 0.016022 -1.705097 -1.099863 9 6 0 1.331608 -0.732488 0.220921 10 1 0 1.180468 -1.333723 1.111938 11 6 0 2.564123 -1.184493 -0.518510 12 1 0 2.729794 -0.557268 -1.388054 13 1 0 2.432468 -2.209976 -0.847610 14 1 0 3.435652 -1.135833 0.124855 15 6 0 -2.327377 -0.425023 -1.040646 16 1 0 -2.434999 -1.436652 -1.421811 17 1 0 -2.099151 0.237422 -1.867378 18 1 0 -3.268519 -0.116829 -0.597218 19 8 0 -1.184632 0.904071 0.629723 20 8 0 -0.867202 1.896259 -0.318231 21 1 0 0.031144 2.121833 -0.068040 22 8 0 1.579156 0.583381 0.800891 23 8 0 1.639215 1.503725 -0.096221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8888681 1.0883075 0.8737791 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 628.8442665117 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 628.8279909036 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.004985 0.006890 0.013617 Ang= 1.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182805619 A.U. after 17 cycles NFock= 17 Conv=0.10D-07 -V/T= 2.0052 = 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 -0.001559767 0.000035207 -0.002216928 2 6 0.000208760 -0.001065235 -0.000964275 3 1 0.000248947 -0.002619720 0.000360288 4 1 0.002563462 -0.000019817 -0.001595542 5 6 -0.001530856 -0.000399865 -0.000561884 6 6 0.000191598 -0.001033205 0.003322696 7 1 -0.000174494 0.000842088 0.001508104 8 1 0.000196898 -0.002354671 0.000965794 9 6 0.000241089 -0.001873699 -0.001957298 10 1 0.000185239 -0.001542763 -0.002107616 11 6 -0.001536327 -0.000318904 -0.000004328 12 1 -0.000812565 0.001469108 0.002390350 13 1 -0.000192465 -0.002615514 0.001075377 14 1 -0.002787771 -0.000132807 -0.001295413 15 6 0.001173916 0.000708766 0.000541278 16 1 0.000666386 -0.002306481 0.001452909 17 1 -0.000135369 0.001932145 0.002550282 18 1 0.002673369 0.000638393 -0.000693464 19 8 0.001473422 0.000553582 -0.005321215 20 8 0.019187689 0.003594246 0.005985052 21 1 -0.008449822 0.003369523 -0.000662261 22 8 0.000131697 -0.006737772 -0.010008585 23 8 -0.011963038 0.009877393 0.007236677 ------------------------------------------------------------------- Cartesian Forces: Max 0.019187689 RMS 0.003975904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017244600 RMS 0.005758848 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.52D-03 DEPred=-1.66D-03 R=-2.12D+00 Trust test=-2.12D+00 RLast= 4.22D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69865. Iteration 1 RMS(Cart)= 0.06390025 RMS(Int)= 0.00257441 Iteration 2 RMS(Cart)= 0.00333482 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 0.00268 0.00531 0.00000 0.00531 2.05556 R2 2.05234 0.00259 0.00549 0.00000 0.00549 2.05783 R3 2.04931 0.00291 0.00540 0.00000 0.00540 2.05471 R4 2.86326 0.00592 0.00909 0.00000 0.00909 2.87235 R5 2.88229 0.01585 0.01056 0.00000 0.01056 2.89285 R6 2.86489 0.00579 0.00816 0.00000 0.00816 2.87305 R7 2.69514 0.00647 0.01120 0.00000 0.01120 2.70634 R8 2.05452 0.00170 0.00429 0.00000 0.00429 2.05881 R9 2.05602 0.00255 0.00561 0.00000 0.00561 2.06163 R10 2.85024 0.01638 0.01197 0.00000 0.01197 2.86221 R11 2.05123 0.00261 0.00455 0.00000 0.00455 2.05579 R12 2.84726 0.00590 0.00848 0.00000 0.00848 2.85574 R13 2.75742 0.00583 0.01404 0.00000 0.01404 2.77146 R14 2.05013 0.00288 0.00529 0.00000 0.00529 2.05542 R15 2.05038 0.00278 0.00587 0.00000 0.00587 2.05625 R16 2.04916 0.00300 0.00571 0.00000 0.00571 2.05486 R17 2.05300 0.00272 0.00565 0.00000 0.00565 2.05865 R18 2.04790 0.00316 0.00561 0.00000 0.00561 2.05351 R19 2.05047 0.00278 0.00538 0.00000 0.00538 2.05585 R20 2.66164 0.00626 0.02451 0.00000 0.02451 2.68615 R21 1.81306 0.00890 0.01251 0.00000 0.01251 1.82557 R22 2.43140 0.01251 0.02154 0.00000 0.02154 2.45294 A1 1.90289 -0.00042 -0.00119 0.00000 -0.00119 1.90170 A2 1.88558 -0.00064 -0.00030 0.00000 -0.00030 1.88528 A3 1.94279 0.00029 0.00171 0.00000 0.00171 1.94450 A4 1.89726 -0.00074 -0.00138 0.00000 -0.00138 1.89588 A5 1.91845 0.00050 -0.00030 0.00000 -0.00030 1.91815 A6 1.91602 0.00096 0.00138 0.00000 0.00138 1.91740 A7 1.96637 -0.00807 -0.00074 0.00000 -0.00074 1.96563 A8 1.92937 0.00404 0.00214 0.00000 0.00214 1.93151 A9 1.78704 -0.00008 -0.00271 0.00000 -0.00271 1.78433 A10 1.90551 0.00089 0.00341 0.00000 0.00341 1.90892 A11 1.94116 0.01136 0.00469 0.00000 0.00468 1.94585 A12 1.93245 -0.00835 -0.00737 0.00000 -0.00737 1.92508 A13 1.90020 -0.00108 0.00493 0.00000 0.00494 1.90513 A14 1.88438 -0.00635 -0.00627 0.00000 -0.00625 1.87813 A15 2.05250 0.01236 -0.00020 0.00000 -0.00018 2.05232 A16 1.85856 0.00171 0.00142 0.00000 0.00140 1.85996 A17 1.89059 0.00002 0.00743 0.00000 0.00743 1.89803 A18 1.86845 -0.00755 -0.00761 0.00000 -0.00760 1.86085 A19 1.94903 -0.00611 -0.00168 0.00000 -0.00168 1.94735 A20 1.96516 -0.00125 0.00410 0.00000 0.00410 1.96926 A21 1.93813 0.01724 0.00822 0.00000 0.00822 1.94635 A22 1.92899 0.00326 0.00035 0.00000 0.00036 1.92934 A23 1.76895 -0.00118 -0.00653 0.00000 -0.00653 1.76242 A24 1.90373 -0.01196 -0.00563 0.00000 -0.00562 1.89811 A25 1.92285 0.00042 0.00226 0.00000 0.00226 1.92511 A26 1.91042 0.00053 0.00091 0.00000 0.00091 1.91133 A27 1.93139 0.00072 -0.00069 0.00000 -0.00069 1.93069 A28 1.89848 -0.00050 -0.00017 0.00000 -0.00017 1.89831 A29 1.90378 -0.00058 -0.00115 0.00000 -0.00115 1.90263 A30 1.89642 -0.00064 -0.00122 0.00000 -0.00122 1.89520 A31 1.92108 0.00077 0.00254 0.00000 0.00254 1.92362 A32 1.93206 0.00041 0.00035 0.00000 0.00035 1.93241 A33 1.91513 0.00052 0.00007 0.00000 0.00007 1.91520 A34 1.89908 -0.00059 -0.00057 0.00000 -0.00057 1.89851 A35 1.89858 -0.00060 -0.00090 0.00000 -0.00090 1.89768 A36 1.89737 -0.00055 -0.00157 0.00000 -0.00157 1.89581 A37 1.92218 0.00300 -0.01350 0.00000 -0.01350 1.90868 A38 1.77332 0.00360 -0.01350 0.00000 -0.01350 1.75981 A39 1.95611 0.00839 -0.00158 0.00000 -0.00158 1.95452 D1 1.15693 0.00362 -0.01433 0.00000 -0.01433 1.14260 D2 -2.98896 0.00202 -0.00886 0.00000 -0.00886 -2.99782 D3 -0.92979 -0.00589 -0.01790 0.00000 -0.01790 -0.94768 D4 -0.95325 0.00363 -0.01375 0.00000 -0.01375 -0.96700 D5 1.18404 0.00203 -0.00827 0.00000 -0.00827 1.17576 D6 -3.03997 -0.00588 -0.01731 0.00000 -0.01731 -3.05728 D7 -3.03936 0.00364 -0.01271 0.00000 -0.01271 -3.05208 D8 -0.90207 0.00203 -0.00724 0.00000 -0.00724 -0.90931 D9 1.15710 -0.00587 -0.01628 0.00000 -0.01628 1.14082 D10 -3.14112 -0.00080 0.04290 0.00000 0.04290 -3.09822 D11 1.13101 0.00112 0.04203 0.00000 0.04203 1.17304 D12 -0.98363 0.00767 0.05717 0.00000 0.05717 -0.92646 D13 0.99142 -0.00108 0.03817 0.00000 0.03817 1.02959 D14 -1.01963 0.00084 0.03730 0.00000 0.03730 -0.98233 D15 -3.13427 0.00739 0.05244 0.00000 0.05244 -3.08183 D16 -1.14614 0.00134 0.04203 0.00000 0.04203 -1.10411 D17 3.12599 0.00326 0.04116 0.00000 0.04116 -3.11604 D18 1.01135 0.00980 0.05630 0.00000 0.05630 1.06765 D19 -1.05050 0.00137 -0.01128 0.00000 -0.01127 -1.06177 D20 3.13251 0.00134 -0.01244 0.00000 -0.01244 3.12007 D21 1.03831 0.00143 -0.01076 0.00000 -0.01076 1.02755 D22 1.12199 -0.00548 -0.00837 0.00000 -0.00837 1.11362 D23 -0.97818 -0.00551 -0.00954 0.00000 -0.00954 -0.98772 D24 -3.07238 -0.00542 -0.00785 0.00000 -0.00786 -3.08024 D25 -3.01841 0.00389 -0.00506 0.00000 -0.00506 -3.02346 D26 1.16460 0.00386 -0.00623 0.00000 -0.00622 1.15838 D27 -0.92960 0.00395 -0.00454 0.00000 -0.00454 -0.93414 D28 3.12792 0.00968 0.07767 0.00000 0.07768 -3.07759 D29 1.02366 0.01372 0.07786 0.00000 0.07786 1.10152 D30 -1.09828 0.01058 0.07543 0.00000 0.07542 -1.02285 D31 0.88133 -0.00479 -0.03844 0.00000 -0.03844 0.84289 D32 3.06349 -0.00623 -0.03610 0.00000 -0.03610 3.02739 D33 -1.07914 -0.00994 -0.03429 0.00000 -0.03430 -1.11344 D34 3.04365 0.00303 -0.02545 0.00000 -0.02546 3.01820 D35 -1.05737 0.00159 -0.02312 0.00000 -0.02312 -1.08049 D36 1.08319 -0.00212 -0.02131 0.00000 -0.02132 1.06187 D37 -1.24155 0.00122 -0.02407 0.00000 -0.02407 -1.26562 D38 0.94061 -0.00022 -0.02174 0.00000 -0.02173 0.91888 D39 3.08117 -0.00393 -0.01993 0.00000 -0.01993 3.06124 D40 0.98401 0.00636 0.00548 0.00000 0.00548 0.98949 D41 -1.10283 0.00638 0.00372 0.00000 0.00372 -1.09911 D42 3.09078 0.00638 0.00508 0.00000 0.00508 3.09586 D43 -3.10611 -0.00013 0.00666 0.00000 0.00666 -3.09945 D44 1.09023 -0.00011 0.00490 0.00000 0.00490 1.09513 D45 -0.99934 -0.00010 0.00626 0.00000 0.00626 -0.99309 D46 -1.17576 -0.00621 -0.00382 0.00000 -0.00382 -1.17958 D47 3.02059 -0.00618 -0.00558 0.00000 -0.00558 3.01500 D48 0.93101 -0.00618 -0.00422 0.00000 -0.00423 0.92679 D49 -0.94071 -0.00903 -0.08801 0.00000 -0.08801 -1.02873 D50 -3.01312 -0.00889 -0.08605 0.00000 -0.08606 -3.09918 D51 1.23498 -0.00724 -0.08114 0.00000 -0.08113 1.15385 D52 -1.88676 0.00044 0.12409 0.00000 0.12409 -1.76267 Item Value Threshold Converged? Maximum Force 0.017245 0.000450 NO RMS Force 0.005759 0.000300 NO Maximum Displacement 0.340685 0.001800 NO RMS Displacement 0.065630 0.001200 NO Predicted change in Energy=-1.742428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.806350 -1.183433 -1.977903 2 6 0 1.515720 -1.328587 -1.166152 3 1 0 1.459229 -2.361999 -0.827483 4 1 0 2.514260 -1.144733 -1.555192 5 6 0 1.232062 -0.387810 -0.006486 6 6 0 -0.110107 -0.676143 0.670926 7 1 0 -0.275954 0.054994 1.461425 8 1 0 -0.031494 -1.648961 1.158429 9 6 0 -1.342234 -0.730492 -0.208261 10 1 0 -1.181244 -1.354890 -1.084435 11 6 0 -2.577442 -1.175256 0.540166 12 1 0 -2.758696 -0.522343 1.390989 13 1 0 -2.436547 -2.191534 0.902573 14 1 0 -3.447486 -1.157286 -0.111839 15 6 0 2.344514 -0.459751 1.027314 16 1 0 2.420852 -1.469698 1.428500 17 1 0 2.153343 0.228414 1.846300 18 1 0 3.293094 -0.194828 0.565195 19 8 0 1.231711 0.892776 -0.647665 20 8 0 1.060306 1.909569 0.330739 21 1 0 0.122237 2.111959 0.219772 22 8 0 -1.612880 0.567093 -0.835893 23 8 0 -1.790974 1.504743 0.043884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087757 0.000000 3 H 1.771647 1.088956 0.000000 4 H 1.759869 1.087307 1.767593 0.000000 5 C 2.168117 1.519983 2.150131 2.148360 0.000000 6 C 2.848426 2.538474 2.747754 3.473107 1.530830 7 H 3.812356 3.468221 3.753907 4.280726 2.150570 8 H 3.279524 2.810727 2.583510 3.754843 2.131690 9 C 2.820142 3.072975 3.300522 4.105893 2.604831 10 H 2.185912 2.698330 2.837673 3.731290 2.814474 11 C 4.217912 4.437229 4.424198 5.506077 3.928260 12 H 4.949346 5.045754 5.108507 6.072183 4.230507 13 H 4.453065 4.543645 4.266054 5.625556 4.187899 14 H 4.645212 5.076843 5.102875 6.133990 4.743561 15 C 3.452679 2.500613 2.800455 2.677190 1.520350 16 H 3.780495 2.751616 2.609670 3.002789 2.154735 17 H 4.293277 3.450461 3.786971 3.685910 2.159005 18 H 3.691691 2.728009 3.162158 2.450498 2.147536 19 O 2.502221 2.298683 3.267668 2.572932 1.432136 20 O 3.867942 3.596350 4.443749 3.872915 2.328341 21 H 4.019626 3.962315 4.785456 4.413424 2.744404 22 O 3.197061 3.672984 4.244702 4.525596 3.113431 23 O 4.249706 4.519532 5.125894 5.302056 3.566938 6 7 8 9 10 6 C 0.000000 7 H 1.089475 0.000000 8 H 1.090969 1.747864 0.000000 9 C 1.514616 2.131148 2.104629 0.000000 10 H 2.165485 3.047741 2.537487 1.087875 0.000000 11 C 2.520706 2.767505 2.662423 1.511190 2.149643 12 H 2.749031 2.549959 2.959896 2.146460 3.051100 13 H 2.786107 3.166602 2.478735 2.136847 2.494786 14 H 3.461549 3.742112 3.677544 2.150241 2.474034 15 C 2.489779 2.705600 2.660231 3.897699 4.206153 16 H 2.758513 3.098150 2.473676 4.169679 4.393531 17 H 2.706091 2.465702 2.961624 4.166506 4.713335 18 H 3.438694 3.688325 3.676862 4.729845 4.907822 19 O 2.449625 2.724554 3.364237 3.074617 3.326428 20 O 2.858583 2.550194 3.813166 3.610075 4.205229 21 H 2.833909 2.435439 3.879333 3.226052 3.926711 22 O 2.464644 2.706896 3.374758 1.466594 1.985473 23 O 2.823962 2.531102 3.779395 2.293735 3.134067 11 12 13 14 15 11 C 0.000000 12 H 1.087680 0.000000 13 H 1.088122 1.768764 0.000000 14 H 1.087387 1.770897 1.766550 0.000000 15 C 4.997491 5.116535 5.086568 5.944030 0.000000 16 H 5.085152 5.265606 4.938823 6.075166 1.089390 17 H 5.104567 4.989897 5.273884 6.092927 1.086672 18 H 5.951895 6.116646 6.076960 6.842523 1.087907 19 O 4.494146 4.699151 5.037094 5.136609 2.423472 20 O 4.774224 4.650065 5.419780 5.470069 2.783538 21 H 4.265759 4.075668 5.053082 4.851891 3.493470 22 O 2.420682 2.731075 3.363140 2.619832 4.492985 23 O 2.836763 2.619209 3.849230 3.139216 4.682802 16 17 18 19 20 16 H 0.000000 17 H 1.769097 0.000000 18 H 1.769575 1.766180 0.000000 19 O 3.362410 2.740555 2.627396 0.000000 20 O 3.804682 2.513550 3.077141 1.421450 0.000000 21 H 4.424129 3.212277 3.936358 1.862736 0.966048 22 O 5.054402 4.636086 5.158696 2.869354 3.210793 23 O 5.338908 4.520548 5.385912 3.160596 2.894126 21 22 23 21 H 0.000000 22 O 2.551797 0.000000 23 O 2.014950 1.298042 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.784881 -1.178762 1.982035 2 6 0 -1.497882 -1.331344 1.174840 3 1 0 -1.435890 -2.365284 0.838757 4 1 0 -2.495450 -1.153584 1.569170 5 6 0 -1.227765 -0.391860 0.010901 6 6 0 0.112499 -0.672441 -0.673502 7 1 0 0.268468 0.057614 -1.467007 8 1 0 0.038092 -1.647188 -1.157801 9 6 0 1.350068 -0.715394 0.198644 10 1 0 1.198682 -1.338433 1.077494 11 6 0 2.584094 -1.153374 -0.555709 12 1 0 2.755685 -0.501603 -1.409405 13 1 0 2.448447 -2.171672 -0.914429 14 1 0 3.457755 -1.127270 0.091166 15 6 0 -2.345648 -0.474772 -1.016197 16 1 0 -2.417012 -1.486384 -1.414089 17 1 0 -2.164211 0.212414 -1.838214 18 1 0 -3.293420 -0.215377 -0.549309 19 8 0 -1.232948 0.890520 0.648463 20 8 0 -1.074576 1.905725 -0.333778 21 1 0 -0.137366 2.115190 -0.228846 22 8 0 1.614966 0.585895 0.821038 23 8 0 1.781171 1.522290 -0.062395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8700332 1.0430791 0.8448560 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.6061621928 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.5897838095 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001117 0.002133 0.004115 Ang= 0.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.003868 -0.004756 -0.009505 Ang= -1.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186780771 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000146487 0.000023048 -0.000788627 2 6 0.000214758 -0.001020565 -0.000259014 3 1 0.000026842 -0.000855919 -0.000147190 4 1 0.000729730 -0.000132811 -0.000532388 5 6 0.000478569 0.000229034 -0.002076821 6 6 -0.000006182 -0.001037586 0.000510982 7 1 -0.000304504 0.000023165 0.000652145 8 1 0.000072798 -0.000323110 0.000690738 9 6 -0.000364647 0.000518291 -0.002086422 10 1 0.000122516 -0.000944468 -0.000199710 11 6 -0.000817063 -0.000804105 0.000121099 12 1 -0.000304961 0.000302160 0.000673244 13 1 -0.000186310 -0.000709620 0.000343443 14 1 -0.000992502 -0.000131431 -0.000234249 15 6 0.000864509 -0.000274204 0.000645039 16 1 0.000303032 -0.000604565 0.000385147 17 1 0.000173000 0.000331029 0.000765449 18 1 0.000904242 0.000197410 -0.000043418 19 8 0.000771937 0.001009439 0.002398741 20 8 0.000733093 -0.000100627 -0.002351412 21 1 -0.001851229 0.002286827 0.000950030 22 8 -0.000197551 0.000071477 0.001644631 23 8 -0.000223589 0.001947131 -0.001061439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398741 RMS 0.000884294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006088887 RMS 0.001157876 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00307 0.00311 0.00390 0.00434 Eigenvalues --- 0.00600 0.00775 0.02150 0.03632 0.04162 Eigenvalues --- 0.04419 0.04693 0.04849 0.05509 0.05578 Eigenvalues --- 0.05661 0.05669 0.05679 0.05681 0.05785 Eigenvalues --- 0.07166 0.07791 0.09112 0.12784 0.15254 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16100 Eigenvalues --- 0.16848 0.19804 0.20138 0.21967 0.23898 Eigenvalues --- 0.26536 0.28299 0.29002 0.29357 0.30070 Eigenvalues --- 0.31370 0.33927 0.34071 0.34112 0.34154 Eigenvalues --- 0.34193 0.34225 0.34247 0.34288 0.34311 Eigenvalues --- 0.34320 0.34384 0.34410 0.36115 0.37230 Eigenvalues --- 0.39182 0.51923 0.58300 RFO step: Lambda=-7.03629522D-04 EMin= 2.62319434D-03 Quartic linear search produced a step of -0.02129. Iteration 1 RMS(Cart)= 0.04686023 RMS(Int)= 0.00175538 Iteration 2 RMS(Cart)= 0.00183926 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 0.00069 0.00005 0.00061 0.00065 2.05622 R2 2.05783 0.00077 0.00005 0.00077 0.00082 2.05865 R3 2.05471 0.00084 0.00005 0.00097 0.00102 2.05573 R4 2.87235 0.00270 0.00008 0.00614 0.00623 2.87858 R5 2.89285 0.00348 0.00010 0.00902 0.00912 2.90197 R6 2.87305 0.00285 0.00007 0.00678 0.00685 2.87990 R7 2.70634 0.00241 0.00010 0.00315 0.00326 2.70960 R8 2.05881 0.00054 0.00004 0.00044 0.00048 2.05929 R9 2.06163 0.00060 0.00005 0.00034 0.00039 2.06202 R10 2.86221 0.00286 0.00011 0.00628 0.00639 2.86860 R11 2.05579 0.00072 0.00004 0.00084 0.00089 2.05667 R12 2.85574 0.00272 0.00008 0.00610 0.00618 2.86192 R13 2.77146 0.00161 0.00013 0.00107 0.00120 2.77266 R14 2.05542 0.00076 0.00005 0.00079 0.00084 2.05626 R15 2.05625 0.00075 0.00005 0.00066 0.00072 2.05697 R16 2.05486 0.00093 0.00005 0.00114 0.00119 2.05606 R17 2.05865 0.00072 0.00005 0.00063 0.00069 2.05934 R18 2.05351 0.00076 0.00005 0.00070 0.00076 2.05427 R19 2.05585 0.00086 0.00005 0.00102 0.00107 2.05691 R20 2.68615 0.00073 0.00023 -0.00361 -0.00338 2.68277 R21 1.82557 0.00217 0.00011 0.00099 0.00110 1.82667 R22 2.45294 0.00072 0.00020 -0.00354 -0.00334 2.44960 A1 1.90170 -0.00033 -0.00001 -0.00090 -0.00091 1.90078 A2 1.88528 -0.00042 0.00000 -0.00290 -0.00290 1.88237 A3 1.94450 0.00030 0.00002 0.00118 0.00119 1.94569 A4 1.89588 -0.00039 -0.00001 -0.00171 -0.00173 1.89415 A5 1.91815 0.00047 0.00000 0.00300 0.00300 1.92114 A6 1.91740 0.00033 0.00001 0.00114 0.00115 1.91856 A7 1.96563 0.00004 -0.00001 -0.00072 -0.00074 1.96489 A8 1.93151 -0.00033 0.00002 -0.00476 -0.00475 1.92677 A9 1.78433 0.00014 -0.00002 0.00236 0.00233 1.78666 A10 1.90892 0.00006 0.00003 -0.00161 -0.00158 1.90734 A11 1.94585 0.00017 0.00004 0.00439 0.00444 1.95028 A12 1.92508 -0.00009 -0.00007 0.00057 0.00050 1.92558 A13 1.90513 -0.00032 0.00004 -0.00017 -0.00013 1.90501 A14 1.87813 -0.00034 -0.00006 -0.00074 -0.00081 1.87732 A15 2.05232 0.00145 0.00000 0.00802 0.00801 2.06033 A16 1.85996 -0.00003 0.00001 -0.00558 -0.00557 1.85439 A17 1.89803 -0.00052 0.00007 -0.00214 -0.00208 1.89595 A18 1.86085 -0.00036 -0.00007 -0.00070 -0.00078 1.86007 A19 1.94735 -0.00022 -0.00002 -0.00486 -0.00489 1.94246 A20 1.96926 0.00022 0.00004 0.00090 0.00091 1.97017 A21 1.94635 0.00014 0.00008 0.00366 0.00372 1.95007 A22 1.92934 -0.00031 0.00000 -0.00594 -0.00594 1.92340 A23 1.76242 0.00006 -0.00006 0.00225 0.00221 1.76463 A24 1.89811 0.00010 -0.00005 0.00427 0.00421 1.90232 A25 1.92511 0.00019 0.00002 0.00047 0.00049 1.92560 A26 1.91133 0.00027 0.00001 0.00119 0.00119 1.91253 A27 1.93069 0.00052 -0.00001 0.00310 0.00309 1.93379 A28 1.89831 -0.00027 0.00000 -0.00177 -0.00177 1.89655 A29 1.90263 -0.00034 -0.00001 -0.00140 -0.00141 1.90122 A30 1.89520 -0.00039 -0.00001 -0.00171 -0.00173 1.89347 A31 1.92362 0.00023 0.00002 0.00059 0.00061 1.92424 A32 1.93241 0.00043 0.00000 0.00235 0.00235 1.93476 A33 1.91520 0.00036 0.00000 0.00195 0.00195 1.91715 A34 1.89851 -0.00034 -0.00001 -0.00172 -0.00172 1.89678 A35 1.89768 -0.00033 -0.00001 -0.00177 -0.00178 1.89589 A36 1.89581 -0.00038 -0.00001 -0.00153 -0.00154 1.89426 A37 1.90868 0.00609 -0.00012 0.02432 0.02420 1.93287 A38 1.75981 0.00391 -0.00012 0.02421 0.02408 1.78389 A39 1.95452 0.00516 -0.00001 0.01825 0.01823 1.97275 D1 1.14260 0.00028 -0.00013 0.02245 0.02232 1.16492 D2 -2.99782 0.00014 -0.00008 0.01633 0.01626 -2.98156 D3 -0.94768 -0.00002 -0.00016 0.01616 0.01599 -0.93169 D4 -0.96700 0.00018 -0.00013 0.02079 0.02066 -0.94634 D5 1.17576 0.00004 -0.00008 0.01467 0.01460 1.19036 D6 -3.05728 -0.00012 -0.00016 0.01450 0.01434 -3.04295 D7 -3.05208 0.00017 -0.00012 0.02033 0.02021 -3.03186 D8 -0.90931 0.00003 -0.00007 0.01421 0.01415 -0.89517 D9 1.14082 -0.00014 -0.00015 0.01404 0.01389 1.15471 D10 -3.09822 -0.00031 0.00039 0.03499 0.03538 -3.06284 D11 1.17304 0.00007 0.00039 0.04204 0.04243 1.21547 D12 -0.92646 -0.00017 0.00052 0.03816 0.03869 -0.88777 D13 1.02959 0.00004 0.00035 0.04280 0.04315 1.07274 D14 -0.98233 0.00043 0.00034 0.04986 0.05020 -0.93213 D15 -3.08183 0.00019 0.00048 0.04597 0.04646 -3.03537 D16 -1.10411 0.00000 0.00039 0.04027 0.04066 -1.06346 D17 -3.11604 0.00038 0.00038 0.04733 0.04771 -3.06833 D18 1.06765 0.00014 0.00052 0.04344 0.04396 1.11161 D19 -1.06177 0.00007 -0.00010 0.01113 0.01103 -1.05074 D20 3.12007 0.00007 -0.00011 0.01137 0.01126 3.13133 D21 1.02755 0.00004 -0.00010 0.01054 0.01043 1.03799 D22 1.11362 -0.00007 -0.00008 0.00582 0.00575 1.11937 D23 -0.98772 -0.00007 -0.00009 0.00606 0.00597 -0.98174 D24 -3.08024 -0.00010 -0.00007 0.00522 0.00515 -3.07509 D25 -3.02346 0.00013 -0.00005 0.01062 0.01058 -3.01289 D26 1.15838 0.00013 -0.00006 0.01086 0.01081 1.16919 D27 -0.93414 0.00010 -0.00004 0.01003 0.00998 -0.92416 D28 -3.07759 0.00033 0.00071 0.01257 0.01329 -3.06429 D29 1.10152 0.00012 0.00071 0.00992 0.01063 1.11215 D30 -1.02285 -0.00001 0.00069 0.00859 0.00928 -1.01357 D31 0.84289 0.00024 -0.00035 0.01460 0.01424 0.85713 D32 3.02739 -0.00019 -0.00033 0.00350 0.00317 3.03056 D33 -1.11344 0.00021 -0.00031 0.01254 0.01223 -1.10121 D34 3.01820 0.00047 -0.00023 0.01871 0.01847 3.03667 D35 -1.08049 0.00005 -0.00021 0.00762 0.00740 -1.07308 D36 1.06187 0.00045 -0.00020 0.01665 0.01646 1.07833 D37 -1.26562 0.00000 -0.00022 0.01084 0.01061 -1.25501 D38 0.91888 -0.00042 -0.00020 -0.00025 -0.00045 0.91843 D39 3.06124 -0.00002 -0.00018 0.00878 0.00860 3.06984 D40 0.98949 0.00022 0.00005 0.00321 0.00326 0.99275 D41 -1.09911 0.00027 0.00003 0.00436 0.00439 -1.09472 D42 3.09586 0.00025 0.00005 0.00379 0.00384 3.09969 D43 -3.09945 -0.00015 0.00006 -0.00723 -0.00716 -3.10662 D44 1.09513 -0.00010 0.00004 -0.00609 -0.00604 1.08909 D45 -0.99309 -0.00012 0.00006 -0.00665 -0.00659 -0.99968 D46 -1.17958 -0.00019 -0.00003 -0.00530 -0.00534 -1.18492 D47 3.01500 -0.00014 -0.00005 -0.00416 -0.00421 3.01079 D48 0.92679 -0.00015 -0.00004 -0.00472 -0.00477 0.92202 D49 -1.02873 -0.00007 -0.00081 0.00808 0.00726 -1.02146 D50 -3.09918 0.00010 -0.00079 0.01087 0.01008 -3.08910 D51 1.15385 0.00038 -0.00075 0.01483 0.01409 1.16794 D52 -1.76267 -0.00092 0.00114 -0.12960 -0.12846 -1.89113 Item Value Threshold Converged? Maximum Force 0.006089 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.275284 0.001800 NO RMS Displacement 0.047384 0.001200 NO Predicted change in Energy=-3.660791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.812848 -1.126974 -1.996213 2 6 0 1.507670 -1.304312 -1.177835 3 1 0 1.424768 -2.344043 -0.863413 4 1 0 2.514790 -1.135901 -1.553006 5 6 0 1.230707 -0.378371 -0.000422 6 6 0 -0.117132 -0.670427 0.675060 7 1 0 -0.294733 0.070844 1.453830 8 1 0 -0.029238 -1.632059 1.183198 9 6 0 -1.352085 -0.756191 -0.203492 10 1 0 -1.184018 -1.407504 -1.059085 11 6 0 -2.585542 -1.198208 0.555980 12 1 0 -2.775732 -0.527366 1.391332 13 1 0 -2.434008 -2.203752 0.944250 14 1 0 -3.457343 -1.207435 -0.094912 15 6 0 2.345377 -0.485644 1.033265 16 1 0 2.416211 -1.506851 1.407004 17 1 0 2.160310 0.180133 1.872441 18 1 0 3.297081 -0.214558 0.579895 19 8 0 1.246292 0.915921 -0.617282 20 8 0 1.102893 1.938887 0.356582 21 1 0 0.206086 2.257633 0.187721 22 8 0 -1.633803 0.519836 -0.870688 23 8 0 -1.812780 1.498145 -0.039303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088103 0.000000 3 H 1.771705 1.089392 0.000000 4 H 1.758726 1.087844 1.767285 0.000000 5 C 2.172140 1.523278 2.155523 2.152495 0.000000 6 C 2.865134 2.544604 2.746879 3.479649 1.535657 7 H 3.816320 3.473525 3.762709 4.288440 2.154904 8 H 3.327593 2.836191 2.609534 3.768960 2.135451 9 C 2.835183 3.070502 3.266142 4.113160 2.618167 10 H 2.223597 2.696282 2.778697 3.741511 2.830332 11 C 4.250625 4.446544 4.405700 5.519519 3.942774 12 H 4.971206 5.054878 5.101802 6.085151 4.243905 13 H 4.510859 4.566078 4.263505 5.645103 4.201732 14 H 4.675035 5.082663 5.071240 6.147969 4.761732 15 C 3.455095 2.502185 2.810437 2.672140 1.523977 16 H 3.781132 2.747337 2.615079 2.984791 2.158642 17 H 4.300077 3.454519 3.794389 3.686636 2.164187 18 H 3.693271 2.734807 3.181729 2.451555 2.152558 19 O 2.502547 2.304771 3.274111 2.587400 1.433859 20 O 3.875470 3.610626 4.464917 3.885138 2.348079 21 H 4.073486 4.030672 4.874987 4.458286 2.834390 22 O 3.156721 3.645642 4.190073 4.518610 3.125628 23 O 4.196984 4.491705 5.091492 5.287472 3.575701 6 7 8 9 10 6 C 0.000000 7 H 1.089729 0.000000 8 H 1.091177 1.744594 0.000000 9 C 1.517998 2.132768 2.107126 0.000000 10 H 2.165360 3.048128 2.532149 1.088344 0.000000 11 C 2.527010 2.768472 2.667643 1.514461 2.148606 12 H 2.757111 2.552864 2.967642 2.150022 3.051677 13 H 2.791319 3.163852 2.483314 2.140865 2.491954 14 H 3.469617 3.746292 3.683175 2.155811 2.477431 15 C 2.495277 2.730702 2.641125 3.908195 4.205280 16 H 2.766437 3.136962 2.458858 4.166202 4.364987 17 H 2.709967 2.492873 2.924588 4.186063 4.722178 18 H 3.445827 3.707606 3.665744 4.745715 4.918295 19 O 2.458775 2.716325 3.370594 3.117490 3.391151 20 O 2.898001 2.578158 3.836231 3.688367 4.293298 21 H 2.985884 2.576024 4.021947 3.415272 4.113410 22 O 2.471103 2.719942 3.379901 1.467229 1.988074 23 O 2.843983 2.563416 3.804433 2.306780 3.142944 11 12 13 14 15 11 C 0.000000 12 H 1.088125 0.000000 13 H 1.088501 1.768313 0.000000 14 H 1.088018 1.770878 1.766273 0.000000 15 C 5.004948 5.133781 5.079600 5.955277 0.000000 16 H 5.083014 5.283550 4.921832 6.069929 1.089753 17 H 5.114295 5.009644 5.258537 6.111780 1.087072 18 H 5.964343 6.134764 6.077420 6.860278 1.088472 19 O 4.530898 4.721682 5.071031 5.187070 2.428307 20 O 4.846203 4.711353 5.478730 5.558682 2.807137 21 H 4.457762 4.253955 5.238930 5.050474 3.580095 22 O 2.427522 2.741782 3.369312 2.628801 4.524367 23 O 2.867376 2.660204 3.880379 3.166677 4.730338 16 17 18 19 20 16 H 0.000000 17 H 1.768625 0.000000 18 H 1.769198 1.765985 0.000000 19 O 3.366937 2.752368 2.630010 0.000000 20 O 3.834227 2.551308 3.082475 1.419660 0.000000 21 H 4.532400 3.312594 3.977409 1.878896 0.966632 22 O 5.069314 4.694193 5.192027 2.918226 3.318042 23 O 5.385738 4.601887 5.424707 3.167171 2.975253 21 22 23 21 H 0.000000 22 O 2.743238 0.000000 23 O 2.168912 1.296273 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.747817 -1.101722 2.023685 2 6 0 -1.450210 -1.315428 1.220601 3 1 0 -1.342436 -2.358580 0.925652 4 1 0 -2.455648 -1.168124 1.608931 5 6 0 -1.218828 -0.406204 0.020539 6 6 0 0.125916 -0.673510 -0.671166 7 1 0 0.269662 0.056466 -1.467395 8 1 0 0.057647 -1.647425 -1.158501 9 6 0 1.376680 -0.706146 0.188394 10 1 0 1.241098 -1.344379 1.059467 11 6 0 2.610080 -1.128290 -0.582391 12 1 0 2.767534 -0.469496 -1.433986 13 1 0 2.481382 -2.145454 -0.947971 14 1 0 3.492055 -1.099416 0.054059 15 6 0 -2.346292 -0.566231 -0.992241 16 1 0 -2.393651 -1.596456 -1.344316 17 1 0 -2.193874 0.087277 -1.847473 18 1 0 -3.298054 -0.313142 -0.528703 19 8 0 -1.261825 0.899440 0.611634 20 8 0 -1.163483 1.905983 -0.384676 21 1 0 -0.273643 2.253502 -0.237050 22 8 0 1.632153 0.590734 0.825259 23 8 0 1.769613 1.556568 -0.028318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8435746 1.0289496 0.8337767 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 618.3751952292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 618.3588573041 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.007048 -0.002531 -0.009384 Ang= 1.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186667514 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000431458 0.000163416 -0.000380797 2 6 0.000168117 0.000771368 -0.000355394 3 1 -0.000123974 -0.000328459 0.000303239 4 1 0.000509565 -0.000045078 -0.000205188 5 6 -0.001040107 0.000601428 0.000943499 6 6 -0.000095354 0.000351552 0.000137785 7 1 0.000203289 0.000785468 0.000263368 8 1 0.000048279 -0.000523198 0.000199622 9 6 0.000107545 0.000761894 -0.000179239 10 1 0.000033340 -0.000142933 -0.000500341 11 6 0.000128015 0.000240953 0.000126330 12 1 -0.000226880 0.000362759 0.000485605 13 1 0.000043789 -0.000485858 0.000223867 14 1 -0.000360680 0.000044350 -0.000318279 15 6 -0.000003173 0.000315035 0.000032199 16 1 0.000067229 -0.000395123 0.000190782 17 1 -0.000096687 0.000410344 0.000630246 18 1 0.000391176 0.000216758 -0.000176257 19 8 -0.000397287 -0.000001066 -0.002519268 20 8 0.000888482 -0.000222213 0.002045736 21 1 -0.000759928 -0.002606191 -0.000869951 22 8 0.000740893 -0.000806493 -0.001429828 23 8 0.000205812 0.000531286 0.001352264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606191 RMS 0.000694048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006632243 RMS 0.000988218 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.13D-04 DEPred=-3.66D-04 R=-3.09D-01 Trust test=-3.09D-01 RLast= 2.03D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58486. Iteration 1 RMS(Cart)= 0.02779974 RMS(Int)= 0.00059923 Iteration 2 RMS(Cart)= 0.00060263 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00059 -0.00038 0.00000 -0.00038 2.05583 R2 2.05865 0.00041 -0.00048 0.00000 -0.00048 2.05817 R3 2.05573 0.00054 -0.00059 0.00000 -0.00059 2.05513 R4 2.87858 0.00018 -0.00364 0.00000 -0.00364 2.87494 R5 2.90197 -0.00078 -0.00534 0.00000 -0.00534 2.89664 R6 2.87990 0.00068 -0.00401 0.00000 -0.00401 2.87589 R7 2.70960 -0.00198 -0.00190 0.00000 -0.00190 2.70770 R8 2.05929 0.00069 -0.00028 0.00000 -0.00028 2.05901 R9 2.06202 0.00056 -0.00023 0.00000 -0.00023 2.06180 R10 2.86860 -0.00044 -0.00374 0.00000 -0.00374 2.86486 R11 2.05667 0.00048 -0.00052 0.00000 -0.00052 2.05615 R12 2.86192 0.00055 -0.00361 0.00000 -0.00361 2.85830 R13 2.77266 -0.00039 -0.00070 0.00000 -0.00070 2.77196 R14 2.05626 0.00064 -0.00049 0.00000 -0.00049 2.05577 R15 2.05697 0.00054 -0.00042 0.00000 -0.00042 2.05655 R16 2.05606 0.00048 -0.00070 0.00000 -0.00070 2.05536 R17 2.05934 0.00044 -0.00040 0.00000 -0.00040 2.05893 R18 2.05427 0.00075 -0.00044 0.00000 -0.00044 2.05383 R19 2.05691 0.00047 -0.00063 0.00000 -0.00063 2.05629 R20 2.68277 -0.00124 0.00198 0.00000 0.00198 2.68475 R21 1.82667 0.00000 -0.00065 0.00000 -0.00065 1.82602 R22 2.44960 0.00124 0.00195 0.00000 0.00195 2.45156 A1 1.90078 0.00016 0.00053 0.00000 0.00054 1.90132 A2 1.88237 0.00002 0.00170 0.00000 0.00170 1.88407 A3 1.94569 -0.00013 -0.00070 0.00000 -0.00070 1.94499 A4 1.89415 0.00004 0.00101 0.00000 0.00101 1.89516 A5 1.92114 -0.00033 -0.00175 0.00000 -0.00175 1.91939 A6 1.91856 0.00024 -0.00068 0.00000 -0.00068 1.91788 A7 1.96489 0.00103 0.00043 0.00000 0.00044 1.96533 A8 1.92677 -0.00008 0.00278 0.00000 0.00278 1.92955 A9 1.78666 -0.00015 -0.00136 0.00000 -0.00136 1.78529 A10 1.90734 -0.00013 0.00093 0.00000 0.00093 1.90827 A11 1.95028 -0.00140 -0.00259 0.00000 -0.00259 1.94769 A12 1.92558 0.00074 -0.00029 0.00000 -0.00029 1.92529 A13 1.90501 -0.00002 0.00007 0.00000 0.00008 1.90508 A14 1.87732 0.00067 0.00047 0.00000 0.00048 1.87779 A15 2.06033 -0.00151 -0.00468 0.00000 -0.00468 2.05565 A16 1.85439 -0.00010 0.00326 0.00000 0.00326 1.85765 A17 1.89595 0.00029 0.00122 0.00000 0.00122 1.89716 A18 1.86007 0.00081 0.00046 0.00000 0.00046 1.86053 A19 1.94246 0.00033 0.00286 0.00000 0.00286 1.94532 A20 1.97017 0.00024 -0.00053 0.00000 -0.00052 1.96965 A21 1.95007 -0.00123 -0.00218 0.00000 -0.00217 1.94790 A22 1.92340 -0.00011 0.00348 0.00000 0.00348 1.92688 A23 1.76463 0.00012 -0.00129 0.00000 -0.00130 1.76334 A24 1.90232 0.00063 -0.00246 0.00000 -0.00246 1.89987 A25 1.92560 0.00016 -0.00029 0.00000 -0.00028 1.92531 A26 1.91253 0.00006 -0.00070 0.00000 -0.00070 1.91183 A27 1.93379 -0.00012 -0.00181 0.00000 -0.00181 1.93198 A28 1.89655 -0.00007 0.00103 0.00000 0.00103 1.89758 A29 1.90122 -0.00005 0.00083 0.00000 0.00083 1.90204 A30 1.89347 0.00002 0.00101 0.00000 0.00101 1.89448 A31 1.92424 0.00008 -0.00036 0.00000 -0.00036 1.92388 A32 1.93476 0.00007 -0.00137 0.00000 -0.00137 1.93338 A33 1.91715 -0.00004 -0.00114 0.00000 -0.00114 1.91601 A34 1.89678 -0.00008 0.00101 0.00000 0.00101 1.89779 A35 1.89589 0.00001 0.00104 0.00000 0.00104 1.89694 A36 1.89426 -0.00004 0.00090 0.00000 0.00090 1.89517 A37 1.93287 -0.00663 -0.01415 0.00000 -0.01415 1.91872 A38 1.78389 -0.00448 -0.01408 0.00000 -0.01408 1.76981 A39 1.97275 -0.00181 -0.01066 0.00000 -0.01066 1.96209 D1 1.16492 -0.00063 -0.01305 0.00000 -0.01305 1.15187 D2 -2.98156 -0.00013 -0.00951 0.00000 -0.00951 -2.99107 D3 -0.93169 0.00062 -0.00935 0.00000 -0.00935 -0.94104 D4 -0.94634 -0.00052 -0.01208 0.00000 -0.01208 -0.95842 D5 1.19036 -0.00002 -0.00854 0.00000 -0.00854 1.18182 D6 -3.04295 0.00072 -0.00838 0.00000 -0.00838 -3.05133 D7 -3.03186 -0.00053 -0.01182 0.00000 -0.01182 -3.04368 D8 -0.89517 -0.00002 -0.00828 0.00000 -0.00828 -0.90344 D9 1.15471 0.00072 -0.00812 0.00000 -0.00812 1.14659 D10 -3.06284 0.00033 -0.02069 0.00000 -0.02069 -3.08353 D11 1.21547 0.00011 -0.02482 0.00000 -0.02482 1.19065 D12 -0.88777 -0.00048 -0.02263 0.00000 -0.02263 -0.91040 D13 1.07274 -0.00018 -0.02524 0.00000 -0.02524 1.04751 D14 -0.93213 -0.00041 -0.02936 0.00000 -0.02936 -0.96149 D15 -3.03537 -0.00099 -0.02717 0.00000 -0.02717 -3.06254 D16 -1.06346 -0.00010 -0.02378 0.00000 -0.02378 -1.08723 D17 -3.06833 -0.00033 -0.02790 0.00000 -0.02790 -3.09623 D18 1.11161 -0.00091 -0.02571 0.00000 -0.02571 1.08590 D19 -1.05074 -0.00031 -0.00645 0.00000 -0.00645 -1.05719 D20 3.13133 -0.00031 -0.00658 0.00000 -0.00658 3.12474 D21 1.03799 -0.00027 -0.00610 0.00000 -0.00610 1.03188 D22 1.11937 0.00086 -0.00336 0.00000 -0.00336 1.11601 D23 -0.98174 0.00086 -0.00349 0.00000 -0.00350 -0.98524 D24 -3.07509 0.00089 -0.00301 0.00000 -0.00301 -3.07810 D25 -3.01289 -0.00050 -0.00619 0.00000 -0.00619 -3.01907 D26 1.16919 -0.00050 -0.00632 0.00000 -0.00632 1.16286 D27 -0.92416 -0.00046 -0.00584 0.00000 -0.00584 -0.93000 D28 -3.06429 -0.00086 -0.00777 0.00000 -0.00777 -3.07207 D29 1.11215 -0.00130 -0.00622 0.00000 -0.00622 1.10593 D30 -1.01357 -0.00070 -0.00543 0.00000 -0.00543 -1.01900 D31 0.85713 0.00040 -0.00833 0.00000 -0.00833 0.84880 D32 3.03056 0.00071 -0.00186 0.00000 -0.00186 3.02871 D33 -1.10121 0.00078 -0.00715 0.00000 -0.00715 -1.10836 D34 3.03667 -0.00055 -0.01080 0.00000 -0.01080 3.02587 D35 -1.07308 -0.00025 -0.00433 0.00000 -0.00433 -1.07741 D36 1.07833 -0.00017 -0.00963 0.00000 -0.00963 1.06870 D37 -1.25501 -0.00012 -0.00621 0.00000 -0.00621 -1.26121 D38 0.91843 0.00019 0.00026 0.00000 0.00026 0.91869 D39 3.06984 0.00026 -0.00503 0.00000 -0.00503 3.06481 D40 0.99275 -0.00046 -0.00191 0.00000 -0.00191 0.99085 D41 -1.09472 -0.00051 -0.00257 0.00000 -0.00257 -1.09729 D42 3.09969 -0.00050 -0.00224 0.00000 -0.00224 3.09745 D43 -3.10662 0.00008 0.00419 0.00000 0.00419 -3.10243 D44 1.08909 0.00003 0.00353 0.00000 0.00353 1.09262 D45 -0.99968 0.00004 0.00385 0.00000 0.00385 -0.99583 D46 -1.18492 0.00049 0.00312 0.00000 0.00313 -1.18179 D47 3.01079 0.00044 0.00246 0.00000 0.00246 3.01326 D48 0.92202 0.00045 0.00279 0.00000 0.00279 0.92481 D49 -1.02146 0.00021 -0.00425 0.00000 -0.00425 -1.02571 D50 -3.08910 0.00029 -0.00590 0.00000 -0.00590 -3.09500 D51 1.16794 0.00011 -0.00824 0.00000 -0.00824 1.15970 D52 -1.89113 0.00259 0.07513 0.00000 0.07513 -1.81600 Item Value Threshold Converged? Maximum Force 0.006632 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.159574 0.001800 NO RMS Displacement 0.027759 0.001200 NO Predicted change in Energy=-1.181143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.809012 -1.160059 -1.985650 2 6 0 1.512421 -1.318645 -1.171037 3 1 0 1.444910 -2.354825 -0.842414 4 1 0 2.514598 -1.141166 -1.554267 5 6 0 1.231611 -0.383990 -0.003958 6 6 0 -0.112918 -0.673811 0.672671 7 1 0 -0.283594 0.061557 1.458348 8 1 0 -0.030450 -1.642068 1.168735 9 6 0 -1.346284 -0.741128 -0.206301 10 1 0 -1.182441 -1.376763 -1.074069 11 6 0 -2.580759 -1.184772 0.546728 12 1 0 -2.765659 -0.524381 1.391207 13 1 0 -2.435454 -2.196705 0.919865 14 1 0 -3.451588 -1.178045 -0.104879 15 6 0 2.345033 -0.470666 1.029882 16 1 0 2.419050 -1.485392 1.419691 17 1 0 2.156471 0.208279 1.857345 18 1 0 3.294908 -0.203189 0.571357 19 8 0 1.237924 0.902378 -0.635052 20 8 0 1.078177 1.921808 0.341498 21 1 0 0.155050 2.173190 0.205993 22 8 0 -1.621538 0.547695 -0.850383 23 8 0 -1.799863 1.502498 0.009593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087901 0.000000 3 H 1.771672 1.089137 0.000000 4 H 1.759395 1.087530 1.767466 0.000000 5 C 2.169787 1.521351 2.152370 2.150077 0.000000 6 C 2.855356 2.541023 2.747383 3.475847 1.532834 7 H 3.814086 3.470489 3.757676 4.283955 2.152370 8 H 3.299572 2.821275 2.594115 3.760707 2.133253 9 C 2.826108 3.071878 3.286247 4.108948 2.610370 10 H 2.200869 2.697233 2.813049 3.735531 2.821061 11 C 4.231323 4.441032 4.416418 5.511692 3.934294 12 H 4.958379 5.049547 5.105730 6.077611 4.236079 13 H 4.476965 4.552866 4.264722 5.633694 4.193656 14 H 4.657288 5.079158 5.089643 6.139826 4.751112 15 C 3.453702 2.501271 2.804598 2.675098 1.521856 16 H 3.780795 2.749846 2.611892 2.995338 2.156357 17 H 4.296115 3.452158 3.790055 3.686239 2.161156 18 H 3.692365 2.730831 3.170296 2.450911 2.149621 19 O 2.502344 2.301210 3.270353 2.578938 1.432851 20 O 3.871172 3.602342 4.452609 3.878020 2.336576 21 H 4.042463 3.991438 4.823465 4.432937 2.782487 22 O 3.180067 3.661658 4.222296 4.522756 3.118482 23 O 4.228053 4.508211 5.112085 5.296149 3.570554 6 7 8 9 10 6 C 0.000000 7 H 1.089580 0.000000 8 H 1.091055 1.746509 0.000000 9 C 1.516020 2.131823 2.105668 0.000000 10 H 2.165438 3.047921 2.535279 1.088070 0.000000 11 C 2.523328 2.767915 2.664599 1.512548 2.149217 12 H 2.752392 2.551172 2.963121 2.147939 3.051347 13 H 2.788277 3.165472 2.480646 2.138515 2.493616 14 H 3.464903 3.743858 3.679890 2.152554 2.475448 15 C 2.492065 2.715976 2.652241 3.902194 4.206031 16 H 2.761804 3.114295 2.467302 4.168396 4.381938 17 H 2.707704 2.476822 2.946285 4.174842 4.717402 18 H 3.441660 3.696284 3.672225 4.736538 4.912368 19 O 2.453423 2.721088 3.366990 3.092422 3.353414 20 O 2.875000 2.561700 3.822903 3.642709 4.242027 21 H 2.897415 2.493952 3.939223 3.304125 4.003699 22 O 2.467328 2.712316 3.376901 1.466858 1.986549 23 O 2.832275 2.544460 3.789819 2.299175 3.137782 11 12 13 14 15 11 C 0.000000 12 H 1.087865 0.000000 13 H 1.088279 1.768577 0.000000 14 H 1.087649 1.770889 1.766436 0.000000 15 C 5.000681 5.123730 5.083736 5.948855 0.000000 16 H 5.084342 5.273098 4.931735 6.073151 1.089541 17 H 5.108782 4.998144 5.267694 6.101028 1.086838 18 H 5.957145 6.124197 6.077221 6.850025 1.088142 19 O 4.509450 4.708508 5.051315 5.157593 2.425478 20 O 4.804245 4.675554 5.444471 5.507006 2.793337 21 H 4.344728 4.148755 5.129942 4.933078 3.530551 22 O 2.423524 2.735524 3.365705 2.623555 4.506233 23 O 2.849515 2.636260 3.862211 3.150653 4.702609 16 17 18 19 20 16 H 0.000000 17 H 1.768901 0.000000 18 H 1.769419 1.766100 0.000000 19 O 3.364294 2.745459 2.628475 0.000000 20 O 3.816996 2.529168 3.079342 1.420707 0.000000 21 H 4.470345 3.254770 3.954665 1.869475 0.966290 22 O 5.060932 4.660509 5.172679 2.889410 3.255338 23 O 5.358647 4.554314 5.402003 3.162888 2.927301 21 22 23 21 H 0.000000 22 O 2.629529 0.000000 23 O 2.076074 1.297308 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.769273 -1.147091 1.999740 2 6 0 -1.478188 -1.325063 1.193952 3 1 0 -1.397361 -2.363290 0.874935 4 1 0 -2.479186 -1.159738 1.585604 5 6 0 -1.224137 -0.397844 0.014871 6 6 0 0.118010 -0.672986 -0.672527 7 1 0 0.268972 0.057065 -1.467147 8 1 0 0.046115 -1.647378 -1.158112 9 6 0 1.361057 -0.711780 0.194448 10 1 0 1.216152 -1.341179 1.070093 11 6 0 2.594872 -1.143241 -0.566699 12 1 0 2.760668 -0.488519 -1.419518 13 1 0 2.462085 -2.161066 -0.928295 14 1 0 3.471977 -1.116072 0.075897 15 6 0 -2.346345 -0.512662 -1.006653 16 1 0 -2.407980 -1.532311 -1.385620 17 1 0 -2.177015 0.160841 -1.842679 18 1 0 -3.295739 -0.255763 -0.541138 19 8 0 -1.244756 0.894546 0.633227 20 8 0 -1.111194 1.906514 -0.354948 21 1 0 -0.190906 2.173933 -0.231358 22 8 0 1.622046 0.587686 0.822894 23 8 0 1.776389 1.536507 -0.048268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8588113 1.0372803 0.8402285 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.2517906379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.2354234376 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002918 -0.001039 -0.003857 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004129 0.001493 0.005527 Ang= -0.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186926175 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000264799 0.000084921 -0.000619619 2 6 0.000184945 -0.000272480 -0.000302791 3 1 -0.000038699 -0.000634229 0.000036855 4 1 0.000637932 -0.000096451 -0.000397224 5 6 -0.000180382 0.000395211 -0.000817813 6 6 -0.000033934 -0.000431255 0.000338351 7 1 -0.000091089 0.000360983 0.000476930 8 1 0.000062397 -0.000407801 0.000484142 9 6 -0.000172997 0.000613376 -0.001279121 10 1 0.000093528 -0.000610662 -0.000321842 11 6 -0.000418305 -0.000366891 0.000126096 12 1 -0.000272085 0.000330825 0.000596111 13 1 -0.000089858 -0.000615343 0.000295427 14 1 -0.000729672 -0.000060057 -0.000267635 15 6 0.000489167 -0.000028141 0.000382349 16 1 0.000204928 -0.000517018 0.000304723 17 1 0.000060373 0.000356799 0.000711723 18 1 0.000690978 0.000204177 -0.000098658 19 8 0.000280885 0.000550498 0.000452657 20 8 0.000703870 -0.000137352 -0.000602726 21 1 -0.001388541 0.000169030 0.000179640 22 8 0.000235839 -0.000203718 0.000406441 23 8 0.000035519 0.001315578 -0.000084016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388541 RMS 0.000473246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227069 RMS 0.000553348 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00288 0.00304 0.00310 0.00397 0.00434 Eigenvalues --- 0.00673 0.01087 0.02137 0.03618 0.04173 Eigenvalues --- 0.04571 0.04718 0.05061 0.05504 0.05570 Eigenvalues --- 0.05648 0.05654 0.05672 0.05673 0.05780 Eigenvalues --- 0.07456 0.07859 0.09153 0.12805 0.15877 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16074 0.16824 Eigenvalues --- 0.17151 0.19838 0.20762 0.23174 0.24177 Eigenvalues --- 0.27489 0.28341 0.29056 0.29210 0.30012 Eigenvalues --- 0.31007 0.33924 0.34074 0.34122 0.34175 Eigenvalues --- 0.34226 0.34247 0.34277 0.34311 0.34320 Eigenvalues --- 0.34369 0.34401 0.34508 0.34857 0.37397 Eigenvalues --- 0.41639 0.51394 0.57865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.54707601D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00198 -0.00198 Iteration 1 RMS(Cart)= 0.02707486 RMS(Int)= 0.00086215 Iteration 2 RMS(Cart)= 0.00084388 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 0.00065 0.00000 0.00144 0.00144 2.05727 R2 2.05817 0.00062 0.00000 0.00135 0.00135 2.05952 R3 2.05513 0.00071 0.00000 0.00168 0.00168 2.05681 R4 2.87494 0.00165 -0.00001 0.00573 0.00573 2.88066 R5 2.89664 0.00157 -0.00001 0.00687 0.00686 2.90350 R6 2.87589 0.00194 -0.00001 0.00675 0.00675 2.88264 R7 2.70770 0.00051 0.00000 0.00081 0.00080 2.70850 R8 2.05901 0.00060 0.00000 0.00125 0.00125 2.06026 R9 2.06180 0.00059 0.00000 0.00120 0.00120 2.06300 R10 2.86486 0.00136 -0.00001 0.00557 0.00556 2.87042 R11 2.05615 0.00063 0.00000 0.00153 0.00153 2.05768 R12 2.85830 0.00182 -0.00001 0.00610 0.00610 2.86440 R13 2.77196 0.00078 0.00000 0.00136 0.00136 2.77332 R14 2.05577 0.00071 0.00000 0.00167 0.00167 2.05743 R15 2.05655 0.00066 0.00000 0.00142 0.00141 2.05796 R16 2.05536 0.00074 0.00000 0.00177 0.00177 2.05713 R17 2.05893 0.00060 0.00000 0.00131 0.00131 2.06024 R18 2.05383 0.00075 0.00000 0.00177 0.00177 2.05560 R19 2.05629 0.00070 0.00000 0.00163 0.00163 2.05792 R20 2.68475 -0.00019 0.00000 -0.00327 -0.00327 2.68148 R21 1.82602 0.00135 0.00000 0.00189 0.00189 1.82792 R22 2.45156 0.00091 0.00000 -0.00104 -0.00104 2.45052 A1 1.90132 -0.00013 0.00000 -0.00072 -0.00072 1.90060 A2 1.88407 -0.00024 0.00000 -0.00206 -0.00205 1.88202 A3 1.94499 0.00012 0.00000 0.00064 0.00064 1.94563 A4 1.89516 -0.00021 0.00000 -0.00140 -0.00140 1.89376 A5 1.91939 0.00014 0.00000 0.00150 0.00150 1.92089 A6 1.91788 0.00030 0.00000 0.00189 0.00189 1.91978 A7 1.96533 0.00056 0.00000 0.00248 0.00249 1.96781 A8 1.92955 -0.00027 0.00001 -0.00034 -0.00033 1.92921 A9 1.78529 0.00004 0.00000 0.00143 0.00143 1.78672 A10 1.90827 -0.00003 0.00000 -0.00033 -0.00033 1.90793 A11 1.94769 -0.00065 -0.00001 -0.00321 -0.00321 1.94448 A12 1.92529 0.00037 0.00000 0.00002 0.00002 1.92531 A13 1.90508 -0.00018 0.00000 -0.00329 -0.00329 1.90179 A14 1.87779 0.00015 0.00000 0.00281 0.00279 1.88058 A15 2.05565 0.00006 -0.00001 0.00293 0.00291 2.05856 A16 1.85765 -0.00008 0.00001 -0.00255 -0.00254 1.85512 A17 1.89716 -0.00019 0.00000 -0.00322 -0.00322 1.89395 A18 1.86053 0.00023 0.00000 0.00304 0.00302 1.86355 A19 1.94532 0.00005 0.00001 -0.00305 -0.00305 1.94228 A20 1.96965 0.00027 0.00000 0.00124 0.00123 1.97088 A21 1.94790 -0.00062 0.00000 0.00100 0.00099 1.94889 A22 1.92688 -0.00026 0.00001 -0.00317 -0.00316 1.92371 A23 1.76334 0.00011 0.00000 0.00119 0.00119 1.76453 A24 1.89987 0.00043 0.00000 0.00283 0.00282 1.90269 A25 1.92531 0.00017 0.00000 0.00077 0.00077 1.92608 A26 1.91183 0.00019 0.00000 0.00116 0.00115 1.91298 A27 1.93198 0.00025 0.00000 0.00230 0.00229 1.93427 A28 1.89758 -0.00019 0.00000 -0.00151 -0.00151 1.89607 A29 1.90204 -0.00022 0.00000 -0.00140 -0.00140 1.90065 A30 1.89448 -0.00022 0.00000 -0.00143 -0.00143 1.89305 A31 1.92388 0.00017 0.00000 0.00098 0.00098 1.92486 A32 1.93338 0.00028 0.00000 0.00188 0.00187 1.93526 A33 1.91601 0.00020 0.00000 0.00152 0.00151 1.91753 A34 1.89779 -0.00024 0.00000 -0.00167 -0.00167 1.89612 A35 1.89694 -0.00019 0.00000 -0.00136 -0.00136 1.89558 A36 1.89517 -0.00024 0.00000 -0.00148 -0.00148 1.89369 A37 1.91872 0.00059 -0.00003 0.00712 0.00709 1.92581 A38 1.76981 0.00025 -0.00003 0.00784 0.00781 1.77762 A39 1.96209 0.00223 -0.00002 0.01269 0.01267 1.97476 D1 1.15187 -0.00015 -0.00003 0.01700 0.01697 1.16884 D2 -2.99107 0.00001 -0.00002 0.01808 0.01807 -2.97301 D3 -0.94104 0.00033 -0.00002 0.01872 0.01870 -0.92234 D4 -0.95842 -0.00017 -0.00002 0.01647 0.01645 -0.94197 D5 1.18182 -0.00001 -0.00002 0.01756 0.01754 1.19936 D6 -3.05133 0.00031 -0.00002 0.01820 0.01818 -3.03315 D7 -3.04368 -0.00018 -0.00002 0.01608 0.01606 -3.02763 D8 -0.90344 -0.00002 -0.00002 0.01717 0.01715 -0.88629 D9 1.14659 0.00030 -0.00002 0.01781 0.01779 1.16438 D10 -3.08353 -0.00003 -0.00004 0.00090 0.00086 -3.08267 D11 1.19065 0.00007 -0.00005 0.00410 0.00405 1.19471 D12 -0.91040 -0.00040 -0.00004 -0.00412 -0.00417 -0.91457 D13 1.04751 -0.00004 -0.00005 -0.00014 -0.00019 1.04732 D14 -0.96149 0.00006 -0.00006 0.00305 0.00300 -0.95850 D15 -3.06254 -0.00041 -0.00005 -0.00517 -0.00523 -3.06777 D16 -1.08723 -0.00005 -0.00005 0.00220 0.00215 -1.08508 D17 -3.09623 0.00005 -0.00006 0.00539 0.00534 -3.09090 D18 1.08590 -0.00042 -0.00005 -0.00283 -0.00289 1.08301 D19 -1.05719 -0.00010 -0.00001 0.01008 0.01007 -1.04712 D20 3.12474 -0.00010 -0.00001 0.01031 0.01029 3.13504 D21 1.03188 -0.00011 -0.00001 0.00998 0.00996 1.04185 D22 1.11601 0.00040 -0.00001 0.01277 0.01276 1.12877 D23 -0.98524 0.00040 -0.00001 0.01299 0.01299 -0.97225 D24 -3.07810 0.00040 -0.00001 0.01266 0.01266 -3.06544 D25 -3.01907 -0.00020 -0.00001 0.00854 0.00853 -3.01055 D26 1.16286 -0.00020 -0.00001 0.00876 0.00875 1.17161 D27 -0.93000 -0.00020 -0.00001 0.00843 0.00842 -0.92158 D28 -3.07207 -0.00030 -0.00002 -0.01028 -0.01029 -3.08236 D29 1.10593 -0.00066 -0.00001 -0.01249 -0.01250 1.09343 D30 -1.01900 -0.00043 -0.00001 -0.00990 -0.00991 -1.02891 D31 0.84880 0.00035 -0.00002 0.02851 0.02850 0.87730 D32 3.02871 0.00026 0.00000 0.02285 0.02285 3.05155 D33 -1.10836 0.00056 -0.00001 0.02826 0.02825 -1.08011 D34 3.02587 0.00000 -0.00002 0.02345 0.02343 3.04929 D35 -1.07741 -0.00010 -0.00001 0.01779 0.01778 -1.05964 D36 1.06870 0.00020 -0.00002 0.02320 0.02318 1.09189 D37 -1.26121 -0.00007 -0.00001 0.02048 0.02047 -1.24075 D38 0.91869 -0.00016 0.00000 0.01482 0.01482 0.93351 D39 3.06481 0.00013 -0.00001 0.02023 0.02022 3.08503 D40 0.99085 -0.00013 0.00000 0.00176 0.00176 0.99260 D41 -1.09729 -0.00012 -0.00001 0.00242 0.00241 -1.09487 D42 3.09745 -0.00013 0.00000 0.00202 0.00202 3.09946 D43 -3.10243 -0.00006 0.00001 -0.00381 -0.00380 -3.10623 D44 1.09262 -0.00005 0.00001 -0.00316 -0.00315 1.08948 D45 -0.99583 -0.00005 0.00001 -0.00355 -0.00355 -0.99937 D46 -1.18179 0.00016 0.00001 -0.00252 -0.00252 -1.18431 D47 3.01326 0.00017 0.00000 -0.00187 -0.00186 3.01139 D48 0.92481 0.00017 0.00001 -0.00226 -0.00226 0.92255 D49 -1.02571 0.00010 -0.00001 0.00547 0.00546 -1.02025 D50 -3.09500 0.00025 -0.00001 0.00791 0.00790 -3.08710 D51 1.15970 0.00033 -0.00002 0.00982 0.00980 1.16950 D52 -1.81600 0.00072 0.00015 0.09980 0.09994 -1.71606 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.128101 0.001800 NO RMS Displacement 0.027026 0.001200 NO Predicted change in Energy=-1.310016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.830729 -1.145286 -2.002502 2 6 0 1.523608 -1.314460 -1.180016 3 1 0 1.445361 -2.353525 -0.860641 4 1 0 2.531678 -1.142605 -1.552728 5 6 0 1.235737 -0.383960 -0.007395 6 6 0 -0.110529 -0.681607 0.670615 7 1 0 -0.281162 0.053518 1.457444 8 1 0 -0.025510 -1.649265 1.168813 9 6 0 -1.349702 -0.746958 -0.205414 10 1 0 -1.194103 -1.400841 -1.062082 11 6 0 -2.590126 -1.168502 0.556964 12 1 0 -2.767945 -0.494513 1.393317 13 1 0 -2.455282 -2.176972 0.945279 14 1 0 -3.463925 -1.163014 -0.092238 15 6 0 2.352032 -0.467841 1.028835 16 1 0 2.439825 -1.486137 1.408275 17 1 0 2.155478 0.199149 1.865342 18 1 0 3.300221 -0.183065 0.575212 19 8 0 1.232938 0.905868 -0.632387 20 8 0 1.053046 1.924337 0.339138 21 1 0 0.105823 2.105402 0.264054 22 8 0 -1.610334 0.534420 -0.871690 23 8 0 -1.769243 1.517661 -0.041290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088662 0.000000 3 H 1.772417 1.089853 0.000000 4 H 1.759412 1.088417 1.767879 0.000000 5 C 2.173499 1.524382 2.156654 2.154775 0.000000 6 C 2.871676 2.548675 2.749700 3.483824 1.536465 7 H 3.826834 3.476314 3.761417 4.289978 2.153631 8 H 3.323309 2.833524 2.603484 3.768647 2.138973 9 C 2.853502 3.086717 3.289796 4.127578 2.618296 10 H 2.247141 2.721640 2.813353 3.766810 2.837346 11 C 4.272430 4.467798 4.438360 5.539345 3.946041 12 H 4.990546 5.070679 5.127202 6.097967 4.243076 13 H 4.533394 4.592644 4.302038 5.672717 4.212612 14 H 4.700370 5.107023 5.109682 6.170956 4.764551 15 C 3.458656 2.506406 2.819216 2.674331 1.525425 16 H 3.786657 2.751032 2.624748 2.982279 2.160727 17 H 4.303799 3.458971 3.801499 3.691210 2.166353 18 H 3.697143 2.741757 3.195791 2.457540 2.154503 19 O 2.499244 2.305265 3.274274 2.594223 1.433276 20 O 3.867206 3.608194 4.460212 3.895079 2.341303 21 H 4.028615 3.973778 4.789711 4.442411 2.747238 22 O 3.171582 3.651714 4.204476 4.520230 3.112965 23 O 4.206839 4.490042 5.098146 5.278198 3.556293 6 7 8 9 10 6 C 0.000000 7 H 1.090241 0.000000 8 H 1.091692 1.745890 0.000000 9 C 1.518962 2.132519 2.110958 0.000000 10 H 2.166487 3.049038 2.530655 1.088877 0.000000 11 C 2.529503 2.763243 2.680065 1.515775 2.150389 12 H 2.760283 2.547261 2.984092 2.151995 3.054079 13 H 2.794534 3.156611 2.496445 2.142742 2.494484 14 H 3.472601 3.743186 3.694508 2.157742 2.479768 15 C 2.497644 2.718314 2.658582 3.912047 4.221077 16 H 2.774116 3.126776 2.482303 4.184602 4.394925 17 H 2.708855 2.474834 2.942532 4.179646 4.727523 18 H 3.448313 3.696026 3.682742 4.748593 4.935854 19 O 2.454138 2.717792 3.369972 3.095830 3.375807 20 O 2.873105 2.555521 3.823908 3.633944 4.250871 21 H 2.824805 2.405030 3.864370 3.236496 3.967642 22 O 2.471202 2.724487 3.382868 1.467576 1.988651 23 O 2.845157 2.569884 3.812397 2.308993 3.144909 11 12 13 14 15 11 C 0.000000 12 H 1.088746 0.000000 13 H 1.089028 1.768945 0.000000 14 H 1.088585 1.771484 1.766893 0.000000 15 C 5.013832 5.133003 5.102781 5.963675 0.000000 16 H 5.111363 5.301360 4.965249 6.100017 1.090233 17 H 5.109118 4.994404 5.267977 6.104531 1.087774 18 H 5.972236 6.130981 6.102330 6.867274 1.089006 19 O 4.509256 4.698043 5.059239 5.160673 2.428807 20 O 4.783911 4.643501 5.431069 5.488245 2.808125 21 H 4.251163 4.036500 5.036075 4.853100 3.500275 22 O 2.429195 2.743907 3.371492 2.631468 4.507423 23 O 2.871799 2.665398 3.885135 3.171838 4.698115 16 17 18 19 20 16 H 0.000000 17 H 1.769167 0.000000 18 H 1.769822 1.766623 0.000000 19 O 3.367872 2.754847 2.630157 0.000000 20 O 3.833738 2.553611 3.089769 1.418978 0.000000 21 H 4.433504 3.224750 3.941837 1.874267 0.967292 22 O 5.068005 4.667450 5.169319 2.877401 3.239068 23 O 5.370316 4.558196 5.382565 3.120380 2.876703 21 22 23 21 H 0.000000 22 O 2.589033 0.000000 23 O 1.988604 1.296757 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.789128 -1.114515 2.021030 2 6 0 -1.489552 -1.307540 1.210270 3 1 0 -1.401727 -2.351219 0.908938 4 1 0 -2.495226 -1.141669 1.592054 5 6 0 -1.227757 -0.395155 0.017477 6 6 0 0.114034 -0.688102 -0.671365 7 1 0 0.265745 0.034555 -1.473472 8 1 0 0.035558 -1.665745 -1.150787 9 6 0 1.364335 -0.721631 0.190535 10 1 0 1.227442 -1.361594 1.060801 11 6 0 2.600890 -1.141337 -0.579108 12 1 0 2.759982 -0.480618 -1.429701 13 1 0 2.474437 -2.158397 -0.947322 14 1 0 3.482246 -1.112845 0.059184 15 6 0 -2.355188 -0.512202 -1.003366 16 1 0 -2.434364 -1.538326 -1.363102 17 1 0 -2.177276 0.141753 -1.854214 18 1 0 -3.301481 -0.231194 -0.543477 19 8 0 -1.234129 0.905865 0.618797 20 8 0 -1.079026 1.908522 -0.373232 21 1 0 -0.133388 2.102935 -0.313013 22 8 0 1.616358 0.574968 0.830140 23 8 0 1.752623 1.544731 -0.019902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8530636 1.0381948 0.8420068 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.0975484635 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.0811581662 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001910 0.000452 0.001504 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186949994 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000354928 0.000147871 -0.000032763 2 6 -0.000149873 0.000239682 0.000268699 3 1 -0.000011417 -0.000133951 0.000119764 4 1 0.000135759 0.000039918 0.000017159 5 6 0.000201273 -0.000047635 -0.000070007 6 6 -0.000077699 0.000158174 0.000100214 7 1 0.000115800 -0.000005303 0.000451435 8 1 -0.000064635 -0.000108948 -0.000034799 9 6 0.000592205 0.000054288 0.000053619 10 1 0.000053210 0.000163118 -0.000316017 11 6 0.000199372 0.000460751 0.000009166 12 1 -0.000075018 0.000153730 0.000155408 13 1 0.000136780 -0.000133577 0.000028007 14 1 0.000006800 0.000057274 -0.000152714 15 6 -0.000359432 -0.000069350 0.000024549 16 1 0.000006620 -0.000217047 0.000055005 17 1 -0.000041920 0.000171464 0.000096021 18 1 -0.000037297 0.000090718 -0.000169492 19 8 -0.000286790 0.000332706 -0.000190403 20 8 0.001974399 -0.000814217 0.000680416 21 1 -0.001422104 0.000545487 -0.000822158 22 8 -0.000522639 -0.000799215 -0.001206026 23 8 -0.000018466 -0.000285939 0.000934915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974399 RMS 0.000440153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190061 RMS 0.000382794 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.38D-05 DEPred=-1.31D-04 R= 1.82D-01 Trust test= 1.82D-01 RLast= 1.40D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00292 0.00301 0.00310 0.00406 0.00434 Eigenvalues --- 0.00711 0.01532 0.02093 0.03636 0.04198 Eigenvalues --- 0.04567 0.04678 0.04985 0.05495 0.05558 Eigenvalues --- 0.05636 0.05652 0.05657 0.05725 0.05769 Eigenvalues --- 0.07395 0.07845 0.09185 0.12818 0.15817 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16038 0.16221 0.16829 Eigenvalues --- 0.17434 0.19789 0.21414 0.23647 0.24832 Eigenvalues --- 0.27015 0.28345 0.29087 0.29400 0.30225 Eigenvalues --- 0.31031 0.33917 0.34069 0.34116 0.34168 Eigenvalues --- 0.34212 0.34246 0.34263 0.34307 0.34319 Eigenvalues --- 0.34340 0.34403 0.34447 0.35022 0.37613 Eigenvalues --- 0.42036 0.51557 0.57434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.74738564D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55251 0.36877 0.07872 Iteration 1 RMS(Cart)= 0.01425554 RMS(Int)= 0.00037768 Iteration 2 RMS(Cart)= 0.00037121 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 0.00027 -0.00061 0.00124 0.00063 2.05790 R2 2.05952 0.00016 -0.00057 0.00100 0.00043 2.05995 R3 2.05681 0.00013 -0.00070 0.00109 0.00038 2.05719 R4 2.88066 -0.00054 -0.00228 0.00131 -0.00096 2.87970 R5 2.90350 -0.00023 -0.00265 0.00180 -0.00085 2.90265 R6 2.88264 -0.00031 -0.00270 0.00223 -0.00047 2.88216 R7 2.70850 0.00020 -0.00021 0.00024 0.00003 2.70853 R8 2.06026 0.00030 -0.00054 0.00123 0.00070 2.06095 R9 2.06300 0.00008 -0.00052 0.00087 0.00035 2.06335 R10 2.87042 -0.00001 -0.00219 0.00196 -0.00023 2.87019 R11 2.05768 0.00016 -0.00064 0.00104 0.00040 2.05808 R12 2.86440 -0.00035 -0.00244 0.00192 -0.00052 2.86388 R13 2.77332 -0.00073 -0.00055 -0.00038 -0.00093 2.77239 R14 2.05743 0.00023 -0.00071 0.00127 0.00056 2.05799 R15 2.05796 0.00015 -0.00060 0.00105 0.00045 2.05842 R16 2.05713 0.00008 -0.00074 0.00105 0.00031 2.05744 R17 2.06024 0.00022 -0.00055 0.00108 0.00053 2.06077 R18 2.05560 0.00019 -0.00076 0.00128 0.00053 2.05612 R19 2.05792 0.00006 -0.00068 0.00096 0.00027 2.05820 R20 2.68148 -0.00036 0.00131 -0.00133 -0.00002 2.68146 R21 1.82792 0.00156 -0.00080 0.00258 0.00178 1.82970 R22 2.45052 0.00038 0.00031 0.00079 0.00110 2.45162 A1 1.90060 0.00015 0.00028 -0.00005 0.00023 1.90083 A2 1.88202 0.00020 0.00079 0.00017 0.00095 1.88297 A3 1.94563 -0.00034 -0.00023 -0.00098 -0.00121 1.94442 A4 1.89376 0.00005 0.00055 -0.00019 0.00035 1.89412 A5 1.92089 -0.00005 -0.00053 -0.00001 -0.00054 1.92035 A6 1.91978 0.00001 -0.00079 0.00108 0.00028 1.92006 A7 1.96781 -0.00053 -0.00115 -0.00028 -0.00143 1.96638 A8 1.92921 0.00053 -0.00007 0.00143 0.00136 1.93058 A9 1.78672 -0.00023 -0.00053 -0.00072 -0.00125 1.78547 A10 1.90793 -0.00021 0.00008 -0.00053 -0.00045 1.90748 A11 1.94448 0.00075 0.00164 0.00041 0.00205 1.94653 A12 1.92531 -0.00030 0.00002 -0.00027 -0.00025 1.92505 A13 1.90179 0.00013 0.00147 0.00010 0.00157 1.90336 A14 1.88058 -0.00003 -0.00129 -0.00006 -0.00134 1.87924 A15 2.05856 -0.00021 -0.00094 -0.00041 -0.00134 2.05721 A16 1.85512 -0.00009 0.00088 -0.00100 -0.00012 1.85499 A17 1.89395 0.00035 0.00134 0.00146 0.00281 1.89676 A18 1.86355 -0.00015 -0.00139 -0.00022 -0.00161 1.86194 A19 1.94228 -0.00002 0.00114 0.00043 0.00156 1.94384 A20 1.97088 -0.00039 -0.00051 -0.00071 -0.00122 1.96966 A21 1.94889 0.00081 -0.00027 0.00106 0.00079 1.94968 A22 1.92371 0.00037 0.00114 0.00081 0.00196 1.92567 A23 1.76453 -0.00012 -0.00043 0.00011 -0.00033 1.76420 A24 1.90269 -0.00061 -0.00107 -0.00163 -0.00270 1.89999 A25 1.92608 0.00009 -0.00032 0.00077 0.00044 1.92653 A26 1.91298 -0.00014 -0.00046 0.00004 -0.00042 1.91256 A27 1.93427 -0.00018 -0.00088 0.00001 -0.00088 1.93339 A28 1.89607 0.00005 0.00059 -0.00025 0.00034 1.89642 A29 1.90065 0.00004 0.00056 -0.00046 0.00010 1.90075 A30 1.89305 0.00015 0.00056 -0.00013 0.00043 1.89349 A31 1.92486 0.00004 -0.00041 0.00074 0.00032 1.92518 A32 1.93526 -0.00002 -0.00073 0.00063 -0.00010 1.93516 A33 1.91753 -0.00027 -0.00059 -0.00051 -0.00110 1.91642 A34 1.89612 0.00005 0.00067 -0.00020 0.00047 1.89659 A35 1.89558 0.00012 0.00052 -0.00009 0.00044 1.89602 A36 1.89369 0.00009 0.00059 -0.00060 -0.00001 1.89368 A37 1.92581 0.00018 -0.00206 -0.00072 -0.00278 1.92303 A38 1.77762 -0.00058 -0.00239 -0.00296 -0.00535 1.77227 A39 1.97476 -0.00219 -0.00483 -0.00110 -0.00593 1.96883 D1 1.16884 0.00020 -0.00657 0.00295 -0.00362 1.16522 D2 -2.97301 -0.00007 -0.00734 0.00311 -0.00422 -2.97723 D3 -0.92234 -0.00030 -0.00763 0.00304 -0.00459 -0.92693 D4 -0.94197 0.00027 -0.00641 0.00367 -0.00274 -0.94471 D5 1.19936 0.00000 -0.00718 0.00383 -0.00335 1.19602 D6 -3.03315 -0.00023 -0.00747 0.00376 -0.00371 -3.03686 D7 -3.02763 0.00023 -0.00625 0.00324 -0.00302 -3.03064 D8 -0.88629 -0.00003 -0.00702 0.00340 -0.00362 -0.88991 D9 1.16438 -0.00026 -0.00732 0.00333 -0.00399 1.16039 D10 -3.08267 -0.00001 0.00124 -0.00378 -0.00254 -3.08521 D11 1.19471 0.00005 0.00014 -0.00263 -0.00249 1.19222 D12 -0.91457 0.00042 0.00365 -0.00201 0.00164 -0.91292 D13 1.04732 -0.00017 0.00207 -0.00504 -0.00297 1.04435 D14 -0.95850 -0.00011 0.00097 -0.00389 -0.00292 -0.96141 D15 -3.06777 0.00026 0.00448 -0.00326 0.00121 -3.06656 D16 -1.08508 -0.00014 0.00091 -0.00460 -0.00369 -1.08878 D17 -3.09090 -0.00008 -0.00019 -0.00345 -0.00364 -3.09454 D18 1.08301 0.00028 0.00332 -0.00282 0.00049 1.08351 D19 -1.04712 0.00013 -0.00400 0.00465 0.00065 -1.04647 D20 3.13504 0.00005 -0.00409 0.00400 -0.00009 3.13495 D21 1.04185 0.00013 -0.00398 0.00468 0.00070 1.04255 D22 1.12877 -0.00033 -0.00545 0.00490 -0.00055 1.12822 D23 -0.97225 -0.00040 -0.00554 0.00425 -0.00128 -0.97354 D24 -3.06544 -0.00033 -0.00543 0.00493 -0.00050 -3.06594 D25 -3.01055 0.00027 -0.00333 0.00487 0.00154 -3.00900 D26 1.17161 0.00020 -0.00342 0.00423 0.00081 1.17242 D27 -0.92158 0.00027 -0.00331 0.00490 0.00160 -0.91998 D28 -3.08236 -0.00013 0.00522 -0.00877 -0.00356 -3.08592 D29 1.09343 0.00026 0.00608 -0.00821 -0.00213 1.09130 D30 -1.02891 0.00023 0.00486 -0.00762 -0.00276 -1.03167 D31 0.87730 -0.00025 -0.01210 -0.00084 -0.01294 0.86436 D32 3.05155 -0.00008 -0.01008 0.00003 -0.01005 3.04150 D33 -1.08011 -0.00056 -0.01208 -0.00184 -0.01392 -1.09403 D34 3.04929 0.00007 -0.00963 0.00026 -0.00938 3.03992 D35 -1.05964 0.00024 -0.00761 0.00113 -0.00649 -1.06612 D36 1.09189 -0.00024 -0.00962 -0.00074 -0.01036 1.08153 D37 -1.24075 0.00006 -0.00867 -0.00031 -0.00898 -1.24972 D38 0.93351 0.00023 -0.00665 0.00056 -0.00609 0.92742 D39 3.08503 -0.00026 -0.00865 -0.00131 -0.00996 3.07507 D40 0.99260 0.00014 -0.00064 0.00089 0.00025 0.99285 D41 -1.09487 0.00011 -0.00088 0.00069 -0.00018 -1.09506 D42 3.09946 0.00013 -0.00073 0.00082 0.00010 3.09956 D43 -3.10623 0.00010 0.00137 0.00155 0.00292 -3.10331 D44 1.08948 0.00007 0.00113 0.00136 0.00249 1.09196 D45 -0.99937 0.00010 0.00128 0.00148 0.00277 -0.99660 D46 -1.18431 -0.00017 0.00088 0.00124 0.00212 -1.18220 D47 3.01139 -0.00020 0.00064 0.00104 0.00168 3.01308 D48 0.92255 -0.00018 0.00079 0.00117 0.00196 0.92451 D49 -1.02025 0.00014 -0.00211 -0.00024 -0.00235 -1.02260 D50 -3.08710 -0.00012 -0.00307 -0.00126 -0.00433 -3.09143 D51 1.16950 -0.00024 -0.00374 -0.00160 -0.00533 1.16417 D52 -1.71606 -0.00122 -0.05064 -0.01273 -0.06337 -1.77943 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.088743 0.001800 NO RMS Displacement 0.014312 0.001200 NO Predicted change in Energy=-6.322789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.823895 -1.147010 -1.997221 2 6 0 1.519904 -1.316380 -1.176978 3 1 0 1.441176 -2.355040 -0.855633 4 1 0 2.527312 -1.145994 -1.552730 5 6 0 1.235878 -0.384570 -0.005122 6 6 0 -0.110818 -0.679099 0.672377 7 1 0 -0.280302 0.054325 1.461551 8 1 0 -0.027536 -1.648424 1.168025 9 6 0 -1.348372 -0.743365 -0.205806 10 1 0 -1.189475 -1.388119 -1.069032 11 6 0 -2.586921 -1.175332 0.553228 12 1 0 -2.768452 -0.507699 1.394256 13 1 0 -2.447429 -2.186107 0.934512 14 1 0 -3.460145 -1.169052 -0.097014 15 6 0 2.351028 -0.470559 1.031800 16 1 0 2.436245 -1.488973 1.412315 17 1 0 2.155797 0.198259 1.867520 18 1 0 3.299827 -0.188238 0.577570 19 8 0 1.238394 0.904234 -0.632263 20 8 0 1.057818 1.922033 0.339818 21 1 0 0.123294 2.143575 0.217093 22 8 0 -1.617114 0.542150 -0.859690 23 8 0 -1.785387 1.511187 -0.013672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088996 0.000000 3 H 1.773018 1.090081 0.000000 4 H 1.760456 1.088620 1.768454 0.000000 5 C 2.172442 1.523873 2.155985 2.154684 0.000000 6 C 2.866946 2.546663 2.748141 3.482647 1.536016 7 H 3.824337 3.475832 3.760035 4.290612 2.154660 8 H 3.315891 2.829110 2.598387 3.765926 2.137713 9 C 2.844441 3.081968 3.286541 4.122772 2.616746 10 H 2.230095 2.712477 2.810836 3.755941 2.832200 11 C 4.259021 4.458646 4.427434 5.530941 3.943458 12 H 4.981545 5.065097 5.118168 6.094036 4.243593 13 H 4.514016 4.577614 4.284204 5.658291 4.206567 14 H 4.686605 5.097932 5.099511 6.161922 4.761984 15 C 3.459002 2.506967 2.818068 2.677142 1.525175 16 H 3.787023 2.752073 2.623705 2.986205 2.160952 17 H 4.303480 3.459402 3.800735 3.693664 2.166270 18 H 3.698518 2.742129 3.194321 2.460133 2.153593 19 O 2.498504 2.303711 3.273206 2.590754 1.433292 20 O 3.864647 3.605760 4.457512 3.892806 2.339039 21 H 4.027652 3.983119 4.808856 4.442167 2.771054 22 O 3.178957 3.660012 4.212703 4.528400 3.119080 23 O 4.220051 4.502595 5.105616 5.294213 3.566793 6 7 8 9 10 6 C 0.000000 7 H 1.090610 0.000000 8 H 1.091876 1.746253 0.000000 9 C 1.518840 2.134751 2.109775 0.000000 10 H 2.167652 3.051408 2.534223 1.089090 0.000000 11 C 2.528148 2.767237 2.674368 1.515498 2.151712 12 H 2.759258 2.551723 2.977424 2.152293 3.055503 13 H 2.792765 3.161288 2.489882 2.142372 2.496683 14 H 3.471312 3.746622 3.689569 2.156995 2.479668 15 C 2.496670 2.717367 2.657723 3.910455 4.217888 16 H 2.773254 3.124711 2.480992 4.183010 4.394667 17 H 2.708444 2.473885 2.943888 4.179060 4.725546 18 H 3.447091 3.695617 3.681322 4.746325 4.929995 19 O 2.455484 2.722653 3.370412 3.096419 3.367521 20 O 2.870922 2.556791 3.822575 3.632052 4.241732 21 H 2.868724 2.465062 3.912324 3.267884 3.981249 22 O 2.471356 2.722719 3.381863 1.467084 1.988125 23 O 2.841161 2.562032 3.803891 2.304539 3.142431 11 12 13 14 15 11 C 0.000000 12 H 1.089043 0.000000 13 H 1.089266 1.769597 0.000000 14 H 1.088749 1.771924 1.767496 0.000000 15 C 5.010896 5.132430 5.096838 5.960860 0.000000 16 H 5.105742 5.296423 4.956265 6.094903 1.090514 17 H 5.109550 4.997058 5.267390 6.104731 1.088053 18 H 5.968983 6.131317 6.095067 6.863985 1.089151 19 O 4.512541 4.706926 5.058684 5.163456 2.428398 20 O 4.787832 4.653577 5.432976 5.491595 2.806372 21 H 4.298069 4.095994 5.086202 4.890113 3.529907 22 O 2.426234 2.740079 3.369269 2.628051 4.511038 23 O 2.860283 2.650392 3.873930 3.161557 4.704281 16 17 18 19 20 16 H 0.000000 17 H 1.769919 0.000000 18 H 1.770447 1.766962 0.000000 19 O 3.367875 2.754804 2.628060 0.000000 20 O 3.832136 2.551632 3.088102 1.418966 0.000000 21 H 4.469195 3.261784 3.956976 1.871048 0.968234 22 O 5.071211 4.668061 5.174504 2.887344 3.240086 23 O 5.371831 4.560219 5.394165 3.145521 2.894402 21 22 23 21 H 0.000000 22 O 2.598662 0.000000 23 O 2.023915 1.297341 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.786621 -1.122273 2.014604 2 6 0 -1.489186 -1.312291 1.204537 3 1 0 -1.401043 -2.354569 0.897677 4 1 0 -2.494563 -1.148662 1.588642 5 6 0 -1.229220 -0.394584 0.016084 6 6 0 0.113718 -0.682670 -0.671568 7 1 0 0.265692 0.040971 -1.473241 8 1 0 0.037157 -1.660192 -1.151966 9 6 0 1.361265 -0.718769 0.193996 10 1 0 1.219568 -1.352528 1.068289 11 6 0 2.596901 -1.146800 -0.571984 12 1 0 2.761182 -0.489560 -1.424664 13 1 0 2.465869 -2.164753 -0.936817 14 1 0 3.476863 -1.120201 0.068590 15 6 0 -2.354212 -0.509574 -1.007308 16 1 0 -2.430873 -1.534490 -1.371848 17 1 0 -2.176191 0.149096 -1.854847 18 1 0 -3.301535 -0.232149 -0.547021 19 8 0 -1.240996 0.903262 0.624182 20 8 0 -1.083400 1.908645 -0.364672 21 1 0 -0.150434 2.143383 -0.255360 22 8 0 1.621036 0.579499 0.825939 23 8 0 1.768277 1.537850 -0.036022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8550051 1.0366184 0.8405017 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.9066644510 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.8902929462 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000496 -0.000053 0.000360 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.187007672 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000027663 0.000047542 0.000045897 2 6 0.000011397 -0.000013744 0.000093148 3 1 0.000015699 -0.000008303 0.000000296 4 1 -0.000000119 -0.000011655 0.000013089 5 6 -0.000102839 0.000027198 -0.000072448 6 6 -0.000023162 0.000016268 0.000096941 7 1 0.000016911 0.000010875 -0.000067571 8 1 0.000002732 -0.000045191 -0.000052915 9 6 -0.000007263 0.000090929 0.000004462 10 1 -0.000004087 0.000016902 0.000032324 11 6 0.000007400 -0.000063470 0.000064411 12 1 0.000036166 0.000001897 -0.000047043 13 1 -0.000002840 -0.000007964 0.000005821 14 1 0.000020188 0.000008837 -0.000022464 15 6 -0.000072545 0.000012941 -0.000026870 16 1 -0.000010486 -0.000003078 0.000001803 17 1 -0.000030171 0.000023123 -0.000009735 18 1 -0.000016028 0.000010259 -0.000040994 19 8 0.000048785 -0.000224846 -0.000241707 20 8 0.000033061 0.000174045 0.000131204 21 1 0.000002424 0.000044282 0.000172357 22 8 0.000146507 -0.000355174 -0.000376139 23 8 -0.000044068 0.000248327 0.000296134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376139 RMS 0.000101849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384306 RMS 0.000086927 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -5.77D-05 DEPred=-6.32D-05 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 2.1213D-01 2.1976D-01 Trust test= 9.12D-01 RLast= 7.33D-02 DXMaxT set to 2.12D-01 ITU= 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00289 0.00307 0.00313 0.00408 0.00434 Eigenvalues --- 0.00746 0.01482 0.02524 0.03672 0.04242 Eigenvalues --- 0.04606 0.04761 0.05152 0.05503 0.05552 Eigenvalues --- 0.05640 0.05652 0.05663 0.05744 0.05772 Eigenvalues --- 0.07524 0.07893 0.09172 0.12791 0.15801 Eigenvalues --- 0.15987 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16027 0.16153 0.16844 Eigenvalues --- 0.18034 0.19825 0.21196 0.24223 0.24955 Eigenvalues --- 0.27710 0.28274 0.29085 0.29360 0.30003 Eigenvalues --- 0.30799 0.33650 0.33964 0.34088 0.34141 Eigenvalues --- 0.34204 0.34232 0.34248 0.34288 0.34316 Eigenvalues --- 0.34323 0.34392 0.34414 0.34797 0.37869 Eigenvalues --- 0.41490 0.50987 0.57782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.22949876D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69235 0.16555 0.12508 0.01702 Iteration 1 RMS(Cart)= 0.00618842 RMS(Int)= 0.00001676 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 -0.00001 -0.00039 0.00050 0.00011 2.05801 R2 2.05995 0.00001 -0.00032 0.00044 0.00012 2.06008 R3 2.05719 -0.00001 -0.00035 0.00043 0.00008 2.05728 R4 2.87970 -0.00012 -0.00046 0.00017 -0.00029 2.87942 R5 2.90265 -0.00014 -0.00062 0.00020 -0.00042 2.90223 R6 2.88216 -0.00015 -0.00074 0.00046 -0.00029 2.88188 R7 2.70853 -0.00003 -0.00009 0.00021 0.00012 2.70865 R8 2.06095 -0.00004 -0.00039 0.00043 0.00004 2.06100 R9 2.06335 0.00002 -0.00027 0.00040 0.00013 2.06347 R10 2.87019 -0.00010 -0.00066 0.00038 -0.00027 2.86992 R11 2.05808 -0.00004 -0.00033 0.00034 0.00001 2.05809 R12 2.86388 -0.00003 -0.00064 0.00063 -0.00001 2.86386 R13 2.77239 -0.00008 0.00011 -0.00024 -0.00014 2.77225 R14 2.05799 -0.00004 -0.00040 0.00043 0.00003 2.05802 R15 2.05842 0.00001 -0.00033 0.00046 0.00013 2.05855 R16 2.05744 0.00000 -0.00033 0.00042 0.00009 2.05753 R17 2.06077 0.00000 -0.00034 0.00046 0.00012 2.06089 R18 2.05612 0.00001 -0.00041 0.00054 0.00013 2.05625 R19 2.05820 0.00001 -0.00031 0.00041 0.00010 2.05830 R20 2.68146 0.00036 0.00044 0.00046 0.00090 2.68236 R21 1.82970 -0.00001 -0.00081 0.00111 0.00030 1.83000 R22 2.45162 0.00038 -0.00022 0.00096 0.00074 2.45236 A1 1.90083 0.00004 0.00002 0.00013 0.00015 1.90097 A2 1.88297 0.00004 -0.00003 0.00028 0.00025 1.88322 A3 1.94442 -0.00010 0.00029 -0.00088 -0.00058 1.94384 A4 1.89412 -0.00001 0.00007 -0.00007 0.00001 1.89412 A5 1.92035 0.00003 -0.00002 0.00011 0.00009 1.92044 A6 1.92006 0.00002 -0.00034 0.00045 0.00011 1.92017 A7 1.96638 -0.00011 0.00008 -0.00044 -0.00036 1.96602 A8 1.93058 0.00003 -0.00042 0.00068 0.00026 1.93084 A9 1.78547 0.00008 0.00021 0.00013 0.00034 1.78581 A10 1.90748 0.00007 0.00017 -0.00008 0.00009 1.90757 A11 1.94653 0.00003 -0.00013 0.00017 0.00004 1.94656 A12 1.92505 -0.00011 0.00008 -0.00044 -0.00036 1.92469 A13 1.90336 0.00003 -0.00002 -0.00002 -0.00004 1.90332 A14 1.87924 0.00008 0.00001 0.00035 0.00036 1.87960 A15 2.05721 -0.00022 0.00008 -0.00120 -0.00112 2.05609 A16 1.85499 0.00000 0.00034 0.00019 0.00053 1.85553 A17 1.89676 0.00012 -0.00043 0.00092 0.00049 1.89725 A18 1.86194 0.00000 0.00006 -0.00012 -0.00006 1.86188 A19 1.94384 0.00001 -0.00010 0.00030 0.00021 1.94405 A20 1.96966 -0.00003 0.00021 -0.00031 -0.00010 1.96957 A21 1.94968 -0.00003 -0.00035 -0.00010 -0.00045 1.94923 A22 1.92567 0.00000 -0.00021 0.00045 0.00024 1.92591 A23 1.76420 -0.00003 -0.00005 -0.00028 -0.00032 1.76388 A24 1.89999 0.00009 0.00047 -0.00006 0.00041 1.90040 A25 1.92653 -0.00006 -0.00024 0.00005 -0.00019 1.92634 A26 1.91256 0.00003 -0.00002 0.00015 0.00013 1.91269 A27 1.93339 -0.00004 -0.00003 -0.00025 -0.00027 1.93312 A28 1.89642 0.00002 0.00009 0.00005 0.00014 1.89656 A29 1.90075 0.00004 0.00015 -0.00008 0.00007 1.90082 A30 1.89349 0.00001 0.00005 0.00008 0.00013 1.89361 A31 1.92518 0.00001 -0.00023 0.00037 0.00014 1.92532 A32 1.93516 -0.00004 -0.00021 0.00004 -0.00017 1.93498 A33 1.91642 -0.00006 0.00014 -0.00054 -0.00039 1.91603 A34 1.89659 0.00002 0.00008 0.00010 0.00018 1.89677 A35 1.89602 0.00003 0.00004 0.00015 0.00019 1.89621 A36 1.89368 0.00004 0.00020 -0.00012 0.00008 1.89376 A37 1.92303 -0.00026 0.00009 -0.00087 -0.00078 1.92226 A38 1.77227 0.00028 0.00077 -0.00006 0.00072 1.77299 A39 1.96883 -0.00015 0.00021 -0.00127 -0.00106 1.96777 D1 1.16522 0.00000 -0.00108 0.00089 -0.00019 1.16503 D2 -2.97723 0.00003 -0.00111 0.00096 -0.00014 -2.97737 D3 -0.92693 -0.00004 -0.00109 0.00083 -0.00026 -0.92719 D4 -0.94471 0.00001 -0.00129 0.00124 -0.00005 -0.94477 D5 1.19602 0.00004 -0.00132 0.00131 0.00000 1.19601 D6 -3.03686 -0.00003 -0.00130 0.00117 -0.00012 -3.03699 D7 -3.03064 0.00000 -0.00115 0.00097 -0.00018 -3.03083 D8 -0.88991 0.00003 -0.00118 0.00105 -0.00014 -0.89005 D9 1.16039 -0.00004 -0.00116 0.00091 -0.00025 1.16014 D10 -3.08521 0.00003 0.00101 0.00300 0.00401 -3.08120 D11 1.19222 -0.00003 0.00061 0.00260 0.00321 1.19543 D12 -0.91292 0.00005 0.00047 0.00330 0.00378 -0.90915 D13 1.04435 0.00002 0.00137 0.00249 0.00386 1.04821 D14 -0.96141 -0.00004 0.00097 0.00209 0.00306 -0.95835 D15 -3.06656 0.00004 0.00083 0.00280 0.00363 -3.06293 D16 -1.08878 0.00009 0.00124 0.00299 0.00423 -1.08455 D17 -3.09454 0.00003 0.00084 0.00259 0.00343 -3.09111 D18 1.08351 0.00011 0.00070 0.00330 0.00400 1.08750 D19 -1.04647 0.00004 -0.00152 0.00150 -0.00002 -1.04649 D20 3.13495 0.00003 -0.00132 0.00111 -0.00022 3.13473 D21 1.04255 0.00005 -0.00153 0.00158 0.00005 1.04260 D22 1.12822 -0.00003 -0.00159 0.00135 -0.00024 1.12798 D23 -0.97354 -0.00004 -0.00139 0.00095 -0.00044 -0.97398 D24 -3.06594 -0.00003 -0.00159 0.00143 -0.00017 -3.06611 D25 -3.00900 -0.00001 -0.00158 0.00121 -0.00037 -3.00937 D26 1.17242 -0.00002 -0.00138 0.00082 -0.00057 1.17186 D27 -0.91998 -0.00001 -0.00159 0.00129 -0.00030 -0.92028 D28 -3.08592 0.00014 0.00269 0.00367 0.00636 -3.07956 D29 1.09130 0.00021 0.00254 0.00403 0.00657 1.09787 D30 -1.03167 0.00017 0.00235 0.00433 0.00668 -1.02499 D31 0.86436 0.00001 0.00007 0.00493 0.00500 0.86937 D32 3.04150 -0.00001 -0.00012 0.00553 0.00541 3.04691 D33 -1.09403 0.00006 0.00039 0.00515 0.00554 -1.08849 D34 3.03992 -0.00002 -0.00026 0.00478 0.00451 3.04443 D35 -1.06612 -0.00004 -0.00046 0.00538 0.00492 -1.06120 D36 1.08153 0.00003 0.00006 0.00500 0.00505 1.08658 D37 -1.24972 0.00004 -0.00004 0.00538 0.00534 -1.24439 D38 0.92742 0.00002 -0.00024 0.00598 0.00574 0.93316 D39 3.07507 0.00009 0.00028 0.00560 0.00587 3.08094 D40 0.99285 0.00002 -0.00029 0.00065 0.00035 0.99321 D41 -1.09506 0.00001 -0.00024 0.00046 0.00021 -1.09485 D42 3.09956 0.00000 -0.00028 0.00042 0.00014 3.09970 D43 -3.10331 0.00000 -0.00043 0.00117 0.00074 -3.10257 D44 1.09196 -0.00001 -0.00038 0.00098 0.00060 1.09256 D45 -0.99660 -0.00001 -0.00041 0.00094 0.00053 -0.99608 D46 -1.18220 0.00001 -0.00035 0.00104 0.00069 -1.18151 D47 3.01308 0.00001 -0.00030 0.00084 0.00055 3.01363 D48 0.92451 0.00000 -0.00033 0.00081 0.00048 0.92499 D49 -1.02260 -0.00001 0.00002 0.00580 0.00582 -1.01678 D50 -3.09143 0.00001 0.00031 0.00565 0.00596 -3.08547 D51 1.16417 -0.00001 0.00039 0.00530 0.00568 1.16985 D52 -1.77943 0.00015 0.00401 0.00017 0.00418 -1.77524 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.030418 0.001800 NO RMS Displacement 0.006189 0.001200 NO Predicted change in Energy=-4.633781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.819983 -1.143221 -1.997179 2 6 0 1.517393 -1.313602 -1.178263 3 1 0 1.439594 -2.352794 -0.858191 4 1 0 2.524273 -1.142193 -1.555093 5 6 0 1.234183 -0.383491 -0.005057 6 6 0 -0.111538 -0.679907 0.673049 7 1 0 -0.282770 0.054781 1.460700 8 1 0 -0.026441 -1.648383 1.170192 9 6 0 -1.347953 -0.748457 -0.206163 10 1 0 -1.188644 -1.398280 -1.065513 11 6 0 -2.587735 -1.174667 0.554101 12 1 0 -2.769674 -0.501383 1.390545 13 1 0 -2.449590 -2.183174 0.942022 14 1 0 -3.460058 -1.171682 -0.097451 15 6 0 2.350216 -0.469892 1.030657 16 1 0 2.436551 -1.488685 1.410087 17 1 0 2.155239 0.198128 1.867162 18 1 0 3.298258 -0.186313 0.575501 19 8 0 1.235395 0.906366 -0.630174 20 8 0 1.063614 1.922583 0.345845 21 1 0 0.127679 2.144210 0.233189 22 8 0 -1.614100 0.533405 -0.868069 23 8 0 -1.775260 1.508458 -0.026994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089052 0.000000 3 H 1.773211 1.090146 0.000000 4 H 1.760695 1.088664 1.768546 0.000000 5 C 2.171935 1.523721 2.155966 2.154663 0.000000 6 C 2.865747 2.546044 2.747591 3.482215 1.535792 7 H 3.822067 3.475224 3.760347 4.290366 2.154454 8 H 3.317206 2.830325 2.599959 3.766901 2.137834 9 C 2.839634 3.078079 3.281685 4.119317 2.615544 10 H 2.228820 2.709708 2.803875 3.753801 2.832748 11 C 4.257060 4.457854 4.427407 5.530133 3.942801 12 H 4.977375 5.063340 5.118835 6.092068 4.241754 13 H 4.517800 4.581345 4.288974 5.662026 4.207851 14 H 4.682790 5.095420 5.097091 6.159367 4.760849 15 C 3.458724 2.506943 2.818208 2.677384 1.525024 16 H 3.787096 2.752283 2.624060 2.986644 2.160966 17 H 4.302936 3.459304 3.800908 3.693843 2.166063 18 H 3.698135 2.741888 3.194330 2.460120 2.153214 19 O 2.498415 2.303949 3.273502 2.590999 1.433354 20 O 3.866299 3.605789 4.457568 3.891008 2.338846 21 H 4.032497 3.984967 4.809914 4.443204 2.769546 22 O 3.163972 3.648822 4.201820 4.517273 3.114194 23 O 4.200990 4.486759 5.092685 5.277027 3.554813 6 7 8 9 10 6 C 0.000000 7 H 1.090633 0.000000 8 H 1.091943 1.746673 0.000000 9 C 1.518695 2.135003 2.109648 0.000000 10 H 2.167675 3.051843 2.532122 1.089097 0.000000 11 C 2.527941 2.765199 2.676603 1.515492 2.151884 12 H 2.759050 2.549299 2.981525 2.152164 3.055535 13 H 2.792606 3.157939 2.491931 2.142510 2.497247 14 H 3.471036 3.745290 3.691055 2.156832 2.479478 15 C 2.496443 2.718977 2.656466 3.909447 4.216558 16 H 2.773105 3.127229 2.479795 4.181229 4.390764 17 H 2.708345 2.475813 2.941955 4.179361 4.725533 18 H 3.446718 3.696683 3.680344 4.744922 4.928903 19 O 2.455378 2.720620 3.370503 3.097081 3.372963 20 O 2.874195 2.558190 3.823554 3.640717 4.253555 21 H 2.868159 2.457837 3.909666 3.276895 3.996069 22 O 2.470802 2.724827 3.381622 1.467012 1.987814 23 O 2.836718 2.560065 3.802271 2.303987 3.141936 11 12 13 14 15 11 C 0.000000 12 H 1.089060 0.000000 13 H 1.089336 1.769759 0.000000 14 H 1.088795 1.772022 1.767672 0.000000 15 C 5.010706 5.132620 5.097189 5.960236 0.000000 16 H 5.106346 5.299050 4.957397 6.094519 1.090578 17 H 5.109256 4.997124 5.266018 6.104723 1.088121 18 H 5.968435 6.130527 6.095864 6.862845 1.089205 19 O 4.511045 4.701663 5.059267 5.162301 2.428018 20 O 4.792565 4.654149 5.436476 5.498599 2.801472 21 H 4.300163 4.090634 5.086356 4.896562 3.522663 22 O 2.426529 2.739977 3.369611 2.628447 4.508610 23 O 2.863031 2.652873 3.875805 3.166490 4.695961 16 17 18 19 20 16 H 0.000000 17 H 1.770139 0.000000 18 H 1.770662 1.767109 0.000000 19 O 3.367746 2.753979 2.627357 0.000000 20 O 3.828096 2.545544 3.081204 1.419443 0.000000 21 H 4.462500 3.250862 3.949821 1.872081 0.968393 22 O 5.068197 4.669241 5.170411 2.883628 3.251700 23 O 5.365391 4.555613 5.382921 3.128959 2.893046 21 22 23 21 H 0.000000 22 O 2.615579 0.000000 23 O 2.023129 1.297732 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.773243 -1.120167 2.015087 2 6 0 -1.477844 -1.314557 1.207756 3 1 0 -1.386683 -2.357099 0.902448 4 1 0 -2.482681 -1.154053 1.594706 5 6 0 -1.224832 -0.397961 0.017141 6 6 0 0.117113 -0.682456 -0.673440 7 1 0 0.266234 0.042817 -1.474204 8 1 0 0.042029 -1.659702 -1.154785 9 6 0 1.365344 -0.717111 0.190940 10 1 0 1.227618 -1.356247 1.061955 11 6 0 2.602518 -1.134374 -0.578480 12 1 0 2.762762 -0.471059 -1.427235 13 1 0 2.476427 -2.150845 -0.949346 14 1 0 3.482708 -1.107010 0.061827 15 6 0 -2.352065 -0.518626 -1.002900 16 1 0 -2.426081 -1.544394 -1.365779 17 1 0 -2.178698 0.139641 -1.851803 18 1 0 -3.298976 -0.243809 -0.540080 19 8 0 -1.239815 0.901116 0.622678 20 8 0 -1.097192 1.904973 -0.370674 21 1 0 -0.163761 2.143726 -0.273267 22 8 0 1.618252 0.578953 0.829986 23 8 0 1.752623 1.543546 -0.027693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8546988 1.0377129 0.8418839 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.0595882911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.0432094883 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000151 -0.000434 -0.002140 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.187008667 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000038422 0.000011171 0.000027092 2 6 0.000033978 -0.000010964 0.000009118 3 1 -0.000001895 0.000030423 -0.000016567 4 1 -0.000036187 -0.000011761 0.000021409 5 6 0.000075868 -0.000010768 -0.000024114 6 6 -0.000042197 -0.000028564 0.000035879 7 1 0.000016219 -0.000053286 -0.000060128 8 1 -0.000000275 0.000013366 -0.000044426 9 6 0.000044871 0.000153785 -0.000026732 10 1 -0.000008324 -0.000050478 0.000089266 11 6 -0.000037897 -0.000032196 -0.000033431 12 1 0.000028668 -0.000007506 -0.000044146 13 1 -0.000004644 0.000038941 -0.000009372 14 1 0.000020291 -0.000009329 0.000020379 15 6 0.000017393 -0.000023784 0.000017545 16 1 -0.000009031 0.000034371 -0.000030553 17 1 0.000006608 -0.000043958 -0.000051472 18 1 -0.000020148 -0.000000327 0.000014551 19 8 0.000052044 -0.000013266 0.000106764 20 8 -0.000086752 0.000072977 -0.000049854 21 1 0.000071854 -0.000122462 -0.000044128 22 8 -0.000028503 0.000050695 0.000205932 23 8 -0.000130363 0.000012919 -0.000113013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205932 RMS 0.000054904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276156 RMS 0.000065928 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -9.94D-07 DEPred=-4.63D-06 R= 2.15D-01 Trust test= 2.15D-01 RLast= 2.52D-02 DXMaxT set to 2.12D-01 ITU= 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00288 0.00309 0.00331 0.00408 0.00434 Eigenvalues --- 0.01031 0.01778 0.02598 0.03762 0.04304 Eigenvalues --- 0.04597 0.04767 0.05063 0.05509 0.05547 Eigenvalues --- 0.05636 0.05649 0.05665 0.05750 0.05774 Eigenvalues --- 0.07485 0.07876 0.09157 0.12808 0.15625 Eigenvalues --- 0.15899 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16025 0.16508 0.16886 Eigenvalues --- 0.19456 0.19881 0.21110 0.24023 0.26712 Eigenvalues --- 0.27572 0.28836 0.29070 0.29354 0.30426 Eigenvalues --- 0.31891 0.33908 0.34044 0.34093 0.34154 Eigenvalues --- 0.34202 0.34247 0.34278 0.34304 0.34326 Eigenvalues --- 0.34360 0.34415 0.34687 0.35647 0.37869 Eigenvalues --- 0.41374 0.51078 0.57327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.15107353D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48048 0.40642 0.06914 0.04583 -0.00187 Iteration 1 RMS(Cart)= 0.00287112 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05801 -0.00004 -0.00019 0.00010 -0.00009 2.05792 R2 2.06008 -0.00003 -0.00017 0.00010 -0.00007 2.06001 R3 2.05728 -0.00004 -0.00016 0.00007 -0.00009 2.05719 R4 2.87942 -0.00004 0.00000 -0.00014 -0.00014 2.87927 R5 2.90223 0.00012 0.00000 0.00009 0.00010 2.90232 R6 2.88188 -0.00004 -0.00010 -0.00007 -0.00017 2.88171 R7 2.70865 -0.00006 -0.00010 0.00005 -0.00005 2.70859 R8 2.06100 -0.00008 -0.00016 0.00000 -0.00016 2.06084 R9 2.06347 -0.00003 -0.00016 0.00009 -0.00007 2.06340 R10 2.86992 0.00003 -0.00008 0.00002 -0.00007 2.86985 R11 2.05809 -0.00004 -0.00012 0.00002 -0.00010 2.05799 R12 2.86386 -0.00003 -0.00021 0.00011 -0.00010 2.86377 R13 2.77225 0.00004 0.00011 -0.00012 -0.00001 2.77224 R14 2.05802 -0.00004 -0.00015 0.00004 -0.00011 2.05792 R15 2.05855 -0.00004 -0.00018 0.00010 -0.00008 2.05847 R16 2.05753 -0.00003 -0.00016 0.00009 -0.00007 2.05745 R17 2.06089 -0.00004 -0.00018 0.00009 -0.00009 2.06081 R18 2.05625 -0.00007 -0.00021 0.00008 -0.00013 2.05612 R19 2.05830 -0.00002 -0.00016 0.00010 -0.00006 2.05824 R20 2.68236 -0.00010 -0.00032 0.00030 -0.00001 2.68234 R21 1.83000 -0.00009 -0.00044 0.00031 -0.00013 1.82986 R22 2.45236 -0.00005 -0.00046 0.00043 -0.00003 2.45233 A1 1.90097 0.00000 -0.00007 0.00013 0.00006 1.90104 A2 1.88322 0.00000 -0.00014 0.00014 -0.00001 1.88321 A3 1.94384 -0.00001 0.00041 -0.00053 -0.00012 1.94372 A4 1.89412 0.00000 0.00002 -0.00003 -0.00001 1.89411 A5 1.92044 0.00001 -0.00005 0.00016 0.00011 1.92055 A6 1.92017 0.00000 -0.00017 0.00014 -0.00003 1.92014 A7 1.96602 0.00007 0.00024 -0.00016 0.00008 1.96610 A8 1.93084 -0.00004 -0.00027 0.00001 -0.00025 1.93058 A9 1.78581 -0.00003 -0.00010 0.00011 0.00001 1.78582 A10 1.90757 -0.00003 0.00002 -0.00010 -0.00008 1.90749 A11 1.94656 -0.00001 -0.00012 0.00021 0.00009 1.94666 A12 1.92469 0.00005 0.00021 -0.00007 0.00015 1.92484 A13 1.90332 -0.00004 -0.00001 0.00010 0.00009 1.90341 A14 1.87960 -0.00010 -0.00016 -0.00016 -0.00031 1.87929 A15 2.05609 0.00023 0.00060 -0.00022 0.00038 2.05647 A16 1.85553 0.00004 -0.00014 0.00020 0.00006 1.85558 A17 1.89725 -0.00009 -0.00043 0.00039 -0.00004 1.89721 A18 1.86188 -0.00006 0.00008 -0.00030 -0.00021 1.86167 A19 1.94405 -0.00009 -0.00014 -0.00030 -0.00045 1.94360 A20 1.96957 0.00002 0.00013 -0.00015 -0.00001 1.96955 A21 1.94923 0.00019 0.00010 0.00052 0.00061 1.94984 A22 1.92591 0.00001 -0.00020 -0.00019 -0.00039 1.92552 A23 1.76388 0.00004 0.00015 0.00022 0.00037 1.76425 A24 1.90040 -0.00017 -0.00004 -0.00006 -0.00010 1.90031 A25 1.92634 -0.00005 0.00001 -0.00024 -0.00023 1.92611 A26 1.91269 0.00001 -0.00007 0.00013 0.00006 1.91274 A27 1.93312 0.00002 0.00014 -0.00009 0.00005 1.93317 A28 1.89656 0.00001 -0.00005 0.00009 0.00004 1.89660 A29 1.90082 0.00001 0.00001 0.00004 0.00005 1.90087 A30 1.89361 -0.00001 -0.00005 0.00009 0.00004 1.89365 A31 1.92532 -0.00002 -0.00015 0.00008 -0.00007 1.92525 A32 1.93498 0.00000 0.00002 -0.00005 -0.00004 1.93494 A33 1.91603 0.00001 0.00026 -0.00029 -0.00003 1.91600 A34 1.89677 0.00001 -0.00007 0.00014 0.00007 1.89683 A35 1.89621 0.00001 -0.00009 0.00012 0.00004 1.89625 A36 1.89376 0.00000 0.00003 0.00001 0.00004 1.89379 A37 1.92226 0.00012 0.00038 0.00010 0.00048 1.92273 A38 1.77299 -0.00020 -0.00014 0.00016 0.00002 1.77301 A39 1.96777 0.00028 0.00064 -0.00013 0.00052 1.96829 D1 1.16503 0.00002 -0.00026 0.00167 0.00140 1.16644 D2 -2.97737 0.00000 -0.00026 0.00144 0.00118 -2.97620 D3 -0.92719 0.00002 -0.00019 0.00143 0.00124 -0.92595 D4 -0.94477 0.00002 -0.00041 0.00174 0.00133 -0.94343 D5 1.19601 -0.00001 -0.00041 0.00151 0.00110 1.19712 D6 -3.03699 0.00001 -0.00033 0.00150 0.00117 -3.03582 D7 -3.03083 0.00001 -0.00029 0.00159 0.00130 -3.02953 D8 -0.89005 -0.00001 -0.00029 0.00136 0.00107 -0.88898 D9 1.16014 0.00001 -0.00021 0.00135 0.00113 1.16127 D10 -3.08120 -0.00004 -0.00187 -0.00099 -0.00286 -3.08406 D11 1.19543 -0.00002 -0.00161 -0.00119 -0.00280 1.19262 D12 -0.90915 -0.00002 -0.00201 -0.00053 -0.00253 -0.91168 D13 1.04821 -0.00001 -0.00171 -0.00082 -0.00253 1.04568 D14 -0.95835 0.00001 -0.00145 -0.00103 -0.00248 -0.96083 D15 -3.06293 0.00002 -0.00184 -0.00036 -0.00221 -3.06513 D16 -1.08455 -0.00005 -0.00192 -0.00081 -0.00273 -1.08728 D17 -3.09111 -0.00002 -0.00166 -0.00102 -0.00267 -3.09378 D18 1.08750 -0.00002 -0.00205 -0.00035 -0.00240 1.08510 D19 -1.04649 -0.00002 -0.00052 0.00113 0.00061 -1.04588 D20 3.13473 -0.00002 -0.00034 0.00094 0.00060 3.13534 D21 1.04260 -0.00002 -0.00056 0.00116 0.00060 1.04320 D22 1.12798 0.00001 -0.00038 0.00087 0.00049 1.12847 D23 -0.97398 0.00002 -0.00020 0.00068 0.00048 -0.97350 D24 -3.06611 0.00001 -0.00042 0.00089 0.00048 -3.06563 D25 -3.00937 0.00002 -0.00037 0.00103 0.00066 -3.00871 D26 1.17186 0.00002 -0.00019 0.00084 0.00064 1.17250 D27 -0.92028 0.00002 -0.00041 0.00105 0.00064 -0.91964 D28 -3.07956 -0.00005 -0.00246 0.00009 -0.00237 -3.08193 D29 1.09787 -0.00010 -0.00263 0.00011 -0.00252 1.09535 D30 -1.02499 -0.00009 -0.00273 0.00014 -0.00259 -1.02758 D31 0.86937 0.00000 -0.00241 0.00091 -0.00149 0.86787 D32 3.04691 -0.00004 -0.00268 0.00031 -0.00237 3.04454 D33 -1.08849 -0.00011 -0.00256 0.00052 -0.00204 -1.09053 D34 3.04443 0.00005 -0.00234 0.00123 -0.00111 3.04333 D35 -1.06120 0.00000 -0.00261 0.00063 -0.00198 -1.06319 D36 1.08658 -0.00006 -0.00249 0.00083 -0.00166 1.08492 D37 -1.24439 0.00003 -0.00267 0.00150 -0.00117 -1.24556 D38 0.93316 -0.00002 -0.00294 0.00090 -0.00204 0.93112 D39 3.08094 -0.00008 -0.00282 0.00111 -0.00171 3.07923 D40 0.99321 0.00008 -0.00029 0.00129 0.00100 0.99420 D41 -1.09485 0.00009 -0.00020 0.00125 0.00105 -1.09379 D42 3.09970 0.00008 -0.00018 0.00112 0.00094 3.10064 D43 -3.10257 -0.00002 -0.00054 0.00063 0.00009 -3.10248 D44 1.09256 -0.00001 -0.00045 0.00060 0.00015 1.09271 D45 -0.99608 -0.00002 -0.00042 0.00046 0.00004 -0.99604 D46 -1.18151 -0.00006 -0.00048 0.00077 0.00028 -1.18122 D47 3.01363 -0.00005 -0.00039 0.00073 0.00034 3.01397 D48 0.92499 -0.00006 -0.00037 0.00060 0.00023 0.92522 D49 -1.01678 -0.00010 -0.00301 -0.00222 -0.00523 -1.02200 D50 -3.08547 -0.00011 -0.00296 -0.00222 -0.00518 -3.09065 D51 1.16985 -0.00007 -0.00280 -0.00209 -0.00489 1.16497 D52 -1.77524 0.00007 0.00074 0.00140 0.00214 -1.77310 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.013636 0.001800 NO RMS Displacement 0.002870 0.001200 NO Predicted change in Energy=-2.020988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.822447 -1.144520 -1.997230 2 6 0 1.518647 -1.315194 -1.177412 3 1 0 1.439377 -2.354076 -0.856819 4 1 0 2.526119 -1.145080 -1.553102 5 6 0 1.234992 -0.383994 -0.005274 6 6 0 -0.111049 -0.679627 0.672653 7 1 0 -0.281217 0.054004 1.461403 8 1 0 -0.026832 -1.648936 1.168240 9 6 0 -1.347946 -0.745719 -0.206007 10 1 0 -1.188862 -1.393597 -1.066798 11 6 0 -2.587127 -1.174536 0.553667 12 1 0 -2.769058 -0.503193 1.391596 13 1 0 -2.448170 -2.183763 0.939302 14 1 0 -3.459679 -1.170655 -0.097511 15 6 0 2.350546 -0.469941 1.030863 16 1 0 2.436754 -1.488575 1.410616 17 1 0 2.155157 0.198327 1.866985 18 1 0 3.298710 -0.186453 0.575976 19 8 0 1.236734 0.905266 -0.631557 20 8 0 1.061511 1.922688 0.342582 21 1 0 0.125270 2.141982 0.228512 22 8 0 -1.615232 0.537645 -0.864527 23 8 0 -1.782476 1.509750 -0.021254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089002 0.000000 3 H 1.773180 1.090110 0.000000 4 H 1.760610 1.088616 1.768471 0.000000 5 C 2.171746 1.523647 2.155951 2.154537 0.000000 6 C 2.866324 2.546093 2.747160 3.482139 1.535842 7 H 3.823176 3.475278 3.759448 4.290243 2.154501 8 H 3.316008 2.828775 2.597663 3.765253 2.137619 9 C 2.842205 3.079818 3.283221 4.120987 2.615857 10 H 2.230046 2.710901 2.806110 3.754908 2.832172 11 C 4.258306 4.458003 4.426457 5.530337 3.942838 12 H 4.979393 5.063946 5.117818 6.092796 4.242390 13 H 4.516656 4.579358 4.285800 5.659903 4.206790 14 H 4.684679 5.096155 5.096840 6.160290 4.761016 15 C 3.458249 2.506588 2.818428 2.676474 1.524935 16 H 3.786525 2.751521 2.623950 2.984895 2.160804 17 H 4.302501 3.458937 3.800817 3.693149 2.165908 18 H 3.697453 2.741724 3.195091 2.459438 2.153092 19 O 2.497663 2.303883 3.273396 2.591463 1.433326 20 O 3.865183 3.606000 4.457809 3.892287 2.339205 21 H 4.030023 3.983740 4.808260 4.443310 2.768880 22 O 3.170958 3.654053 4.206275 4.522885 3.116330 23 O 4.211325 4.496045 5.099771 5.287596 3.562532 6 7 8 9 10 6 C 0.000000 7 H 1.090549 0.000000 8 H 1.091906 1.746614 0.000000 9 C 1.518659 2.134882 2.109430 0.000000 10 H 2.167285 3.051421 2.531977 1.089043 0.000000 11 C 2.527856 2.765956 2.675419 1.515440 2.151521 12 H 2.759170 2.550430 2.980338 2.151910 3.055085 13 H 2.792071 3.158461 2.490247 2.142474 2.496930 14 H 3.470963 3.746014 3.689893 2.156793 2.479078 15 C 2.496344 2.717731 2.657222 3.909571 4.216720 16 H 2.773136 3.125619 2.480669 4.182016 4.392231 17 H 2.707937 2.474115 2.943077 4.178546 4.724803 18 H 3.446596 3.695630 3.680878 4.745070 4.928915 19 O 2.455477 2.722004 3.370432 3.096355 3.370122 20 O 2.873306 2.558644 3.823964 3.636871 4.248327 21 H 2.866110 2.458639 3.908617 3.270779 3.988119 22 O 2.471283 2.724601 3.381758 1.467009 1.988065 23 O 2.840519 2.563445 3.804534 2.304364 3.142446 11 12 13 14 15 11 C 0.000000 12 H 1.089002 0.000000 13 H 1.089294 1.769704 0.000000 14 H 1.088758 1.771977 1.767631 0.000000 15 C 5.010468 5.132405 5.096395 5.960112 0.000000 16 H 5.106110 5.298284 4.956602 6.094542 1.090532 17 H 5.108700 4.996600 5.265507 6.104075 1.088053 18 H 5.968240 6.130528 6.094907 6.862802 1.089175 19 O 4.511346 4.703538 5.058479 5.162455 2.428047 20 O 4.790607 4.653879 5.434784 5.495781 2.803572 21 H 4.296757 4.089848 5.083295 4.892005 3.523885 22 O 2.426400 2.739480 3.369517 2.628419 4.509448 23 O 2.860663 2.649799 3.873997 3.162814 4.701914 16 17 18 19 20 16 H 0.000000 17 H 1.770087 0.000000 18 H 1.770625 1.767053 0.000000 19 O 3.367639 2.754264 2.627115 0.000000 20 O 3.829974 2.548192 3.083506 1.419436 0.000000 21 H 4.463325 3.253126 3.951337 1.872041 0.968323 22 O 5.069559 4.668203 5.171672 2.884983 3.246600 23 O 5.370485 4.559630 5.390013 3.139028 2.896749 21 22 23 21 H 0.000000 22 O 2.607293 0.000000 23 O 2.025240 1.297716 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.780609 -1.120400 2.014797 2 6 0 -1.483756 -1.313335 1.205917 3 1 0 -1.393302 -2.355726 0.900013 4 1 0 -2.489139 -1.151855 1.590903 5 6 0 -1.227131 -0.396072 0.016686 6 6 0 0.115057 -0.682820 -0.672604 7 1 0 0.265503 0.041115 -1.474216 8 1 0 0.039021 -1.660624 -1.152579 9 6 0 1.362892 -0.718040 0.192261 10 1 0 1.223133 -1.354992 1.064485 11 6 0 2.599201 -1.140698 -0.575501 12 1 0 2.761732 -0.479615 -1.425489 13 1 0 2.470285 -2.157521 -0.944300 14 1 0 3.479108 -1.114574 0.065183 15 6 0 -2.353289 -0.513524 -1.004784 16 1 0 -2.429261 -1.538915 -1.368184 17 1 0 -2.177236 0.144703 -1.853078 18 1 0 -3.300081 -0.236654 -0.543017 19 8 0 -1.240117 0.902375 0.623555 20 8 0 -1.090844 1.907303 -0.367724 21 1 0 -0.156588 2.141559 -0.268031 22 8 0 1.619347 0.578817 0.828269 23 8 0 1.762812 1.540308 -0.031393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8549104 1.0369884 0.8410730 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.9641781810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.9477995732 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000043 0.000205 0.001180 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.187010642 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007673 -0.000000973 0.000000365 2 6 0.000001464 -0.000002762 -0.000018477 3 1 0.000000578 0.000015081 -0.000005796 4 1 -0.000008602 -0.000008168 -0.000000406 5 6 0.000010436 0.000019760 0.000014161 6 6 -0.000014148 0.000016986 0.000007817 7 1 -0.000000020 -0.000000518 -0.000007704 8 1 0.000003311 0.000005025 -0.000012628 9 6 -0.000027176 0.000062531 -0.000037066 10 1 0.000005370 -0.000004774 0.000002920 11 6 -0.000025189 -0.000020973 0.000011403 12 1 0.000000751 -0.000005316 -0.000010469 13 1 -0.000001678 0.000015907 -0.000005850 14 1 0.000005107 -0.000002525 0.000005601 15 6 0.000014528 0.000008003 0.000020158 16 1 -0.000002061 0.000012375 -0.000005356 17 1 0.000007627 -0.000007958 -0.000003423 18 1 -0.000004260 -0.000001791 0.000008082 19 8 -0.000011105 0.000003305 0.000020852 20 8 -0.000031301 -0.000022203 -0.000009264 21 1 0.000037897 -0.000026807 -0.000007894 22 8 0.000014904 -0.000060179 0.000027680 23 8 0.000015895 0.000005975 0.000005295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062531 RMS 0.000017218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068631 RMS 0.000013930 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.97D-06 DEPred=-2.02D-06 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 3.5676D-01 4.3650D-02 Trust test= 9.77D-01 RLast= 1.46D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00278 0.00309 0.00340 0.00402 0.00432 Eigenvalues --- 0.01073 0.01791 0.02587 0.03737 0.04233 Eigenvalues --- 0.04596 0.04762 0.05171 0.05510 0.05544 Eigenvalues --- 0.05636 0.05649 0.05666 0.05749 0.05772 Eigenvalues --- 0.07522 0.07948 0.09159 0.12803 0.15531 Eigenvalues --- 0.15943 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16016 0.16063 0.16569 0.16889 Eigenvalues --- 0.19470 0.19906 0.21482 0.24971 0.26507 Eigenvalues --- 0.27723 0.28579 0.29134 0.29415 0.30846 Eigenvalues --- 0.31364 0.33887 0.34014 0.34088 0.34138 Eigenvalues --- 0.34155 0.34245 0.34261 0.34300 0.34325 Eigenvalues --- 0.34335 0.34421 0.34469 0.35706 0.38076 Eigenvalues --- 0.42242 0.51083 0.57247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.23695932D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85028 0.07537 0.06136 0.01244 0.00055 Iteration 1 RMS(Cart)= 0.00056340 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00000 0.00000 -0.00001 -0.00001 2.05790 R2 2.06001 -0.00002 -0.00001 -0.00004 -0.00004 2.05997 R3 2.05719 -0.00001 0.00000 -0.00003 -0.00003 2.05716 R4 2.87927 0.00002 0.00005 -0.00001 0.00004 2.87932 R5 2.90232 0.00001 0.00002 0.00006 0.00008 2.90240 R6 2.88171 0.00002 0.00005 0.00001 0.00006 2.88177 R7 2.70859 -0.00004 0.00000 -0.00010 -0.00010 2.70849 R8 2.06084 -0.00001 0.00001 -0.00003 -0.00002 2.06082 R9 2.06340 -0.00001 0.00000 -0.00003 -0.00003 2.06337 R10 2.86985 0.00001 0.00003 0.00001 0.00004 2.86989 R11 2.05799 0.00000 0.00001 -0.00001 0.00000 2.05799 R12 2.86377 0.00002 0.00002 0.00005 0.00007 2.86384 R13 2.77224 -0.00007 0.00002 -0.00022 -0.00020 2.77204 R14 2.05792 -0.00001 0.00001 -0.00004 -0.00003 2.05789 R15 2.05847 -0.00002 0.00000 -0.00004 -0.00004 2.05842 R16 2.05745 -0.00001 0.00000 -0.00002 -0.00002 2.05743 R17 2.06081 -0.00001 0.00000 -0.00004 -0.00004 2.06077 R18 2.05612 -0.00001 0.00000 -0.00003 -0.00003 2.05610 R19 2.05824 -0.00001 0.00000 -0.00001 -0.00002 2.05823 R20 2.68234 -0.00005 -0.00006 -0.00009 -0.00015 2.68219 R21 1.82986 -0.00004 -0.00003 -0.00003 -0.00006 1.82981 R22 2.45233 0.00001 -0.00006 0.00005 -0.00001 2.45232 A1 1.90104 0.00000 -0.00002 0.00002 -0.00001 1.90103 A2 1.88321 -0.00001 -0.00003 0.00000 -0.00003 1.88318 A3 1.94372 0.00000 0.00008 -0.00009 -0.00001 1.94370 A4 1.89411 0.00000 0.00000 -0.00003 -0.00003 1.89408 A5 1.92055 0.00000 -0.00002 0.00002 0.00001 1.92055 A6 1.92014 0.00001 -0.00001 0.00008 0.00007 1.92021 A7 1.96610 0.00000 0.00003 -0.00003 0.00001 1.96611 A8 1.93058 0.00000 0.00000 0.00008 0.00008 1.93066 A9 1.78582 0.00000 -0.00001 -0.00004 -0.00005 1.78577 A10 1.90749 0.00000 0.00001 0.00002 0.00003 1.90752 A11 1.94666 -0.00001 -0.00004 0.00001 -0.00003 1.94662 A12 1.92484 0.00000 0.00001 -0.00004 -0.00003 1.92481 A13 1.90341 -0.00001 -0.00003 0.00003 0.00000 1.90341 A14 1.87929 -0.00001 0.00004 -0.00014 -0.00011 1.87918 A15 2.05647 0.00002 0.00004 0.00008 0.00012 2.05659 A16 1.85558 0.00001 -0.00005 0.00008 0.00004 1.85562 A17 1.89721 -0.00001 -0.00007 0.00010 0.00003 1.89724 A18 1.86167 0.00000 0.00006 -0.00015 -0.00009 1.86157 A19 1.94360 0.00000 0.00003 -0.00012 -0.00009 1.94351 A20 1.96955 0.00001 0.00002 -0.00002 0.00001 1.96956 A21 1.94984 -0.00003 -0.00007 0.00007 0.00000 1.94985 A22 1.92552 -0.00001 0.00002 -0.00007 -0.00005 1.92547 A23 1.76425 0.00001 -0.00003 0.00011 0.00008 1.76433 A24 1.90031 0.00002 0.00002 0.00004 0.00006 1.90036 A25 1.92611 0.00000 0.00004 -0.00007 -0.00003 1.92608 A26 1.91274 0.00000 -0.00001 0.00001 0.00000 1.91274 A27 1.93317 0.00001 0.00002 0.00002 0.00004 1.93321 A28 1.89660 0.00000 -0.00002 0.00002 0.00000 1.89660 A29 1.90087 0.00000 -0.00001 0.00001 0.00000 1.90087 A30 1.89365 0.00000 -0.00002 0.00002 0.00000 1.89365 A31 1.92525 0.00000 0.00000 -0.00002 -0.00002 1.92523 A32 1.93494 0.00001 0.00002 0.00004 0.00006 1.93500 A33 1.91600 0.00000 0.00005 -0.00004 0.00001 1.91601 A34 1.89683 0.00000 -0.00003 0.00002 -0.00001 1.89683 A35 1.89625 0.00000 -0.00002 0.00001 -0.00001 1.89624 A36 1.89379 -0.00001 -0.00001 -0.00002 -0.00003 1.89376 A37 1.92273 -0.00005 0.00002 -0.00010 -0.00008 1.92265 A38 1.77301 -0.00004 0.00001 -0.00016 -0.00015 1.77285 A39 1.96829 -0.00001 0.00007 -0.00004 0.00003 1.96831 D1 1.16644 -0.00001 -0.00016 0.00057 0.00041 1.16685 D2 -2.97620 0.00000 -0.00012 0.00064 0.00052 -2.97568 D3 -0.92595 0.00001 -0.00012 0.00060 0.00048 -0.92546 D4 -0.94343 -0.00001 -0.00017 0.00060 0.00043 -0.94300 D5 1.19712 0.00000 -0.00013 0.00066 0.00053 1.19765 D6 -3.03582 0.00001 -0.00013 0.00063 0.00050 -3.03532 D7 -3.02953 0.00000 -0.00015 0.00057 0.00042 -3.02911 D8 -0.88898 0.00000 -0.00011 0.00063 0.00052 -0.88846 D9 1.16127 0.00001 -0.00011 0.00060 0.00049 1.16176 D10 -3.08406 0.00001 0.00016 0.00040 0.00057 -3.08349 D11 1.19262 0.00001 0.00021 0.00037 0.00058 1.19320 D12 -0.91168 0.00000 0.00008 0.00063 0.00071 -0.91098 D13 1.04568 0.00000 0.00013 0.00031 0.00044 1.04612 D14 -0.96083 0.00000 0.00018 0.00027 0.00045 -0.96038 D15 -3.06513 -0.00001 0.00005 0.00053 0.00058 -3.06455 D16 -1.08728 0.00000 0.00014 0.00034 0.00048 -1.08679 D17 -3.09378 0.00000 0.00019 0.00030 0.00049 -3.09329 D18 1.08510 0.00000 0.00006 0.00056 0.00062 1.08572 D19 -1.04588 0.00000 -0.00010 0.00020 0.00010 -1.04578 D20 3.13534 0.00000 -0.00008 0.00016 0.00008 3.13542 D21 1.04320 0.00000 -0.00011 0.00018 0.00007 1.04328 D22 1.12847 0.00001 -0.00006 0.00023 0.00018 1.12865 D23 -0.97350 0.00001 -0.00003 0.00019 0.00016 -0.97334 D24 -3.06563 0.00001 -0.00006 0.00022 0.00016 -3.06548 D25 -3.00871 0.00000 -0.00010 0.00023 0.00014 -3.00858 D26 1.17250 0.00000 -0.00007 0.00019 0.00012 1.17262 D27 -0.91964 0.00000 -0.00010 0.00021 0.00011 -0.91952 D28 -3.08193 -0.00001 -0.00007 -0.00034 -0.00041 -3.08234 D29 1.09535 -0.00001 -0.00008 -0.00029 -0.00037 1.09498 D30 -1.02758 -0.00001 -0.00007 -0.00030 -0.00036 -1.02795 D31 0.86787 0.00000 0.00000 0.00021 0.00021 0.86809 D32 3.04454 0.00000 0.00007 0.00001 0.00008 3.04463 D33 -1.09053 0.00001 0.00006 0.00011 0.00017 -1.09036 D34 3.04333 0.00000 -0.00006 0.00040 0.00034 3.04366 D35 -1.06319 0.00000 0.00001 0.00020 0.00021 -1.06298 D36 1.08492 0.00001 -0.00001 0.00029 0.00029 1.08521 D37 -1.24556 0.00000 -0.00012 0.00047 0.00035 -1.24521 D38 0.93112 0.00000 -0.00005 0.00027 0.00022 0.93133 D39 3.07923 0.00001 -0.00006 0.00036 0.00030 3.07953 D40 0.99420 -0.00001 -0.00018 0.00054 0.00036 0.99456 D41 -1.09379 0.00000 -0.00017 0.00055 0.00038 -1.09341 D42 3.10064 0.00000 -0.00015 0.00051 0.00036 3.10100 D43 -3.10248 0.00000 -0.00010 0.00031 0.00021 -3.10227 D44 1.09271 0.00000 -0.00010 0.00033 0.00023 1.09294 D45 -0.99604 0.00000 -0.00008 0.00029 0.00021 -0.99583 D46 -1.18122 0.00001 -0.00012 0.00042 0.00030 -1.18092 D47 3.01397 0.00001 -0.00011 0.00044 0.00033 3.01430 D48 0.92522 0.00001 -0.00009 0.00040 0.00031 0.92553 D49 -1.02200 0.00001 0.00038 0.00034 0.00072 -1.02129 D50 -3.09065 0.00001 0.00038 0.00039 0.00077 -3.08988 D51 1.16497 0.00001 0.00037 0.00040 0.00077 1.16574 D52 -1.77310 0.00001 0.00014 0.00027 0.00040 -1.77270 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-5.976576D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.822596 -1.143474 -1.997546 2 6 0 1.518506 -1.314804 -1.177628 3 1 0 1.438605 -2.353735 -0.857429 4 1 0 2.526138 -1.145145 -1.553058 5 6 0 1.235043 -0.383846 -0.005223 6 6 0 -0.111091 -0.679389 0.672658 7 1 0 -0.281368 0.054408 1.461212 8 1 0 -0.026766 -1.648570 1.168443 9 6 0 -1.347993 -0.745961 -0.205996 10 1 0 -1.188808 -1.394327 -1.066400 11 6 0 -2.587187 -1.174546 0.553863 12 1 0 -2.769354 -0.502629 1.391260 13 1 0 -2.448012 -2.183424 0.940263 14 1 0 -3.459677 -1.171375 -0.097381 15 6 0 2.350625 -0.470111 1.030906 16 1 0 2.436793 -1.488842 1.410350 17 1 0 2.155321 0.197911 1.867226 18 1 0 3.298792 -0.186542 0.576098 19 8 0 1.236960 0.905491 -0.631220 20 8 0 1.061403 1.922572 0.343096 21 1 0 0.125117 2.141495 0.228943 22 8 0 -1.615291 0.536967 -0.865125 23 8 0 -1.781736 1.509679 -0.022404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088995 0.000000 3 H 1.773152 1.090087 0.000000 4 H 1.760576 1.088601 1.768423 0.000000 5 C 2.171750 1.523669 2.155959 2.154599 0.000000 6 C 2.866555 2.546153 2.747027 3.482200 1.535885 7 H 3.823175 3.475308 3.759463 4.290319 2.154530 8 H 3.316628 2.829013 2.597831 3.765278 2.137564 9 C 2.842380 3.079686 3.282443 4.121020 2.616010 10 H 2.230629 2.710765 2.804895 3.754964 2.832353 11 C 4.258788 4.458077 4.425972 5.530467 3.942996 12 H 4.979638 5.064046 5.117628 6.092953 4.242578 13 H 4.517643 4.579654 4.285615 5.660109 4.206818 14 H 4.685005 5.096059 5.095961 6.160330 4.761207 15 C 3.458296 2.506701 2.818799 2.676442 1.524969 16 H 3.786643 2.751576 2.624355 2.984609 2.160802 17 H 4.302550 3.459043 3.801095 3.693189 2.165968 18 H 3.697420 2.741888 3.195626 2.459516 2.153120 19 O 2.497359 2.303810 3.273284 2.591693 1.433271 20 O 3.864748 3.605849 4.457617 3.892523 2.339026 21 H 4.029237 3.983212 4.807552 4.443245 2.768414 22 O 3.170103 3.653409 4.205056 4.522630 3.116365 23 O 4.209864 4.494869 5.098415 5.286659 3.561837 6 7 8 9 10 6 C 0.000000 7 H 1.090537 0.000000 8 H 1.091890 1.746617 0.000000 9 C 1.518681 2.134915 2.109366 0.000000 10 H 2.167241 3.051411 2.531700 1.089043 0.000000 11 C 2.527913 2.765938 2.675474 1.515478 2.151515 12 H 2.759347 2.550541 2.980708 2.151908 3.055052 13 H 2.791941 3.158105 2.490094 2.142488 2.496991 14 H 3.471029 3.746119 3.689838 2.156847 2.479023 15 C 2.496434 2.718027 2.657004 3.909705 4.216688 16 H 2.773286 3.126116 2.480555 4.181991 4.391834 17 H 2.708001 2.474448 2.942668 4.178798 4.724890 18 H 3.446669 3.695812 3.680725 4.745233 4.929007 19 O 2.455440 2.721752 3.370314 3.096787 3.370890 20 O 2.872900 2.557978 3.823398 3.636998 4.248759 21 H 2.865321 2.457570 3.907726 3.270570 3.988277 22 O 2.471218 2.724712 3.381624 1.466903 1.988038 23 O 2.840103 2.563208 3.804284 2.304289 3.142410 11 12 13 14 15 11 C 0.000000 12 H 1.088986 0.000000 13 H 1.089270 1.769669 0.000000 14 H 1.088746 1.771953 1.767601 0.000000 15 C 5.010567 5.132748 5.096134 5.960237 0.000000 16 H 5.106145 5.298768 4.956283 6.094456 1.090511 17 H 5.108810 4.996972 5.265044 6.104329 1.088039 18 H 5.968366 6.130808 6.094745 6.862972 1.089166 19 O 4.511660 4.703593 5.058653 5.163019 2.428002 20 O 4.790487 4.653488 5.434318 5.496062 2.803589 21 H 4.296312 4.089052 5.082509 4.892070 3.523708 22 O 2.426393 2.739325 3.369478 2.628617 4.509726 23 O 2.861101 2.650136 3.874230 3.163726 4.701642 16 17 18 19 20 16 H 0.000000 17 H 1.770056 0.000000 18 H 1.770594 1.767015 0.000000 19 O 3.367556 2.754323 2.627034 0.000000 20 O 3.829945 2.548350 3.083597 1.419354 0.000000 21 H 4.463061 3.253186 3.951264 1.871839 0.968291 22 O 5.069622 4.668856 5.171924 2.885456 3.247212 23 O 5.370279 4.559809 5.389540 3.138188 2.896120 21 22 23 21 H 0.000000 22 O 2.607780 0.000000 23 O 2.024465 1.297710 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.780192 -1.119240 2.015271 2 6 0 -1.483114 -1.313074 1.206420 3 1 0 -1.391846 -2.355517 0.901015 4 1 0 -2.488632 -1.152222 1.591275 5 6 0 -1.227040 -0.396149 0.016780 6 6 0 0.115202 -0.682606 -0.672620 7 1 0 0.265492 0.041436 -1.474148 8 1 0 0.039194 -1.660360 -1.152666 9 6 0 1.363179 -0.717937 0.192075 10 1 0 1.223578 -1.355309 1.064017 11 6 0 2.599476 -1.140197 -0.575998 12 1 0 2.761983 -0.478598 -1.425568 13 1 0 2.470491 -2.156759 -0.945424 14 1 0 3.479418 -1.114521 0.064636 15 6 0 -2.353341 -0.514280 -1.004504 16 1 0 -2.429103 -1.539823 -1.367460 17 1 0 -2.177630 0.143631 -1.853096 18 1 0 -3.300132 -0.237475 -0.542718 19 8 0 -1.240395 0.902438 0.623210 20 8 0 -1.091136 1.906940 -0.368387 21 1 0 -0.156865 2.141035 -0.268765 22 8 0 1.619474 0.578624 0.828507 23 8 0 1.761815 1.540645 -0.030741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8549516 1.0369864 0.8411500 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.9750020351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.9586230172 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000027 -0.000100 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.187010694 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000949 0.000002115 0.000001298 2 6 0.000000173 -0.000004196 -0.000001057 3 1 0.000000981 -0.000001524 -0.000001359 4 1 0.000000950 -0.000001434 0.000000835 5 6 0.000000365 0.000005955 -0.000000326 6 6 -0.000002881 -0.000006958 0.000008748 7 1 0.000002983 -0.000003074 -0.000002416 8 1 0.000001677 -0.000002432 -0.000001536 9 6 -0.000000365 0.000029629 -0.000016962 10 1 0.000002939 -0.000002258 -0.000003374 11 6 -0.000005952 -0.000002564 0.000001415 12 1 -0.000000991 0.000002063 0.000000138 13 1 0.000000452 0.000002347 -0.000001379 14 1 0.000001622 0.000000285 -0.000002204 15 6 -0.000001689 -0.000000870 0.000003908 16 1 0.000000210 -0.000000778 0.000000939 17 1 -0.000001130 -0.000001012 0.000001530 18 1 -0.000001603 -0.000000380 0.000000792 19 8 0.000000293 -0.000007235 -0.000008083 20 8 -0.000008666 0.000013496 0.000008020 21 1 0.000006335 -0.000000040 0.000001615 22 8 0.000006318 -0.000028880 0.000003825 23 8 -0.000001074 0.000007744 0.000005633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029629 RMS 0.000006578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024503 RMS 0.000003723 Search for a local minimum. Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -5.25D-08 DEPred=-5.98D-08 R= 8.78D-01 Trust test= 8.78D-01 RLast= 2.99D-03 DXMaxT set to 2.12D-01 ITU= 0 1 0 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00259 0.00309 0.00353 0.00400 0.00439 Eigenvalues --- 0.01086 0.01789 0.02575 0.03736 0.04274 Eigenvalues --- 0.04597 0.04750 0.05156 0.05510 0.05544 Eigenvalues --- 0.05637 0.05648 0.05666 0.05750 0.05770 Eigenvalues --- 0.07494 0.07841 0.09149 0.12801 0.15441 Eigenvalues --- 0.15925 0.15995 0.15999 0.16000 0.16002 Eigenvalues --- 0.16014 0.16021 0.16133 0.16602 0.16889 Eigenvalues --- 0.19410 0.19910 0.22423 0.24906 0.26469 Eigenvalues --- 0.27512 0.28696 0.29021 0.29453 0.30704 Eigenvalues --- 0.31235 0.33907 0.33939 0.34085 0.34142 Eigenvalues --- 0.34156 0.34247 0.34264 0.34300 0.34322 Eigenvalues --- 0.34364 0.34403 0.34727 0.35951 0.38116 Eigenvalues --- 0.44599 0.50747 0.56802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03402 -0.01323 -0.00718 -0.01288 -0.00074 Iteration 1 RMS(Cart)= 0.00020791 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 0.00000 0.00000 0.00000 0.00000 2.05791 R2 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R3 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R4 2.87932 0.00000 -0.00001 0.00002 0.00002 2.87934 R5 2.90240 0.00000 0.00000 0.00000 0.00000 2.90240 R6 2.88177 0.00000 -0.00001 0.00001 0.00001 2.88178 R7 2.70849 0.00001 0.00000 0.00000 0.00000 2.70849 R8 2.06082 0.00000 0.00000 -0.00001 -0.00002 2.06080 R9 2.06337 0.00000 0.00000 0.00000 0.00000 2.06338 R10 2.86989 0.00000 0.00000 0.00001 0.00001 2.86990 R11 2.05799 0.00000 0.00000 0.00001 0.00001 2.05801 R12 2.86384 0.00000 0.00000 0.00003 0.00003 2.86387 R13 2.77204 -0.00002 -0.00001 -0.00010 -0.00011 2.77193 R14 2.05789 0.00000 0.00000 0.00001 0.00001 2.05789 R15 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R16 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R17 2.06077 0.00000 0.00000 0.00000 0.00000 2.06076 R18 2.05610 0.00000 0.00000 0.00000 0.00000 2.05610 R19 2.05823 0.00000 0.00000 0.00000 0.00000 2.05822 R20 2.68219 0.00002 0.00001 0.00001 0.00001 2.68221 R21 1.82981 -0.00001 0.00000 -0.00001 -0.00001 1.82979 R22 2.45232 0.00001 0.00001 0.00001 0.00002 2.45233 A1 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A2 1.88318 0.00000 0.00000 0.00000 0.00001 1.88319 A3 1.94370 0.00000 -0.00001 -0.00004 -0.00005 1.94365 A4 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89407 A5 1.92055 0.00000 0.00000 0.00002 0.00002 1.92058 A6 1.92021 0.00000 0.00000 0.00003 0.00003 1.92024 A7 1.96611 0.00000 0.00000 -0.00004 -0.00004 1.96607 A8 1.93066 0.00000 0.00000 0.00003 0.00003 1.93069 A9 1.78577 0.00000 0.00000 0.00000 0.00000 1.78577 A10 1.90752 0.00000 0.00000 -0.00001 -0.00001 1.90751 A11 1.94662 0.00000 0.00000 0.00001 0.00001 1.94664 A12 1.92481 0.00000 0.00000 0.00001 0.00001 1.92482 A13 1.90341 0.00000 0.00000 -0.00002 -0.00002 1.90339 A14 1.87918 0.00000 -0.00001 -0.00001 -0.00001 1.87917 A15 2.05659 -0.00001 0.00000 -0.00004 -0.00004 2.05655 A16 1.85562 0.00000 0.00001 0.00002 0.00003 1.85565 A17 1.89724 0.00001 0.00001 0.00003 0.00004 1.89729 A18 1.86157 0.00000 -0.00001 0.00002 0.00001 1.86158 A19 1.94351 0.00000 -0.00001 -0.00004 -0.00005 1.94346 A20 1.96956 0.00000 0.00000 -0.00001 -0.00001 1.96955 A21 1.94985 0.00000 0.00001 0.00004 0.00004 1.94989 A22 1.92547 0.00000 -0.00001 0.00002 0.00001 1.92548 A23 1.76433 0.00000 0.00001 0.00001 0.00002 1.76434 A24 1.90036 0.00000 0.00000 -0.00001 -0.00001 1.90035 A25 1.92608 0.00000 -0.00001 0.00000 -0.00001 1.92606 A26 1.91274 0.00000 0.00000 -0.00001 0.00000 1.91274 A27 1.93321 0.00000 0.00000 0.00000 0.00000 1.93321 A28 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A29 1.90087 0.00000 0.00000 0.00000 0.00001 1.90088 A30 1.89365 0.00000 0.00000 0.00001 0.00001 1.89366 A31 1.92523 0.00000 0.00000 0.00001 0.00001 1.92524 A32 1.93500 0.00000 0.00000 0.00001 0.00001 1.93501 A33 1.91601 0.00000 -0.00001 -0.00001 -0.00002 1.91599 A34 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A35 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A36 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A37 1.92265 0.00001 -0.00001 0.00003 0.00002 1.92267 A38 1.77285 0.00000 0.00000 -0.00002 -0.00002 1.77284 A39 1.96831 0.00000 -0.00001 0.00001 0.00000 1.96832 D1 1.16685 0.00000 0.00004 0.00009 0.00012 1.16698 D2 -2.97568 0.00000 0.00004 0.00007 0.00011 -2.97557 D3 -0.92546 0.00000 0.00004 0.00010 0.00013 -0.92533 D4 -0.94300 0.00000 0.00004 0.00010 0.00014 -0.94286 D5 1.19765 0.00000 0.00004 0.00008 0.00012 1.19777 D6 -3.03532 0.00000 0.00004 0.00011 0.00015 -3.03517 D7 -3.02911 0.00000 0.00004 0.00009 0.00012 -3.02899 D8 -0.88846 0.00000 0.00004 0.00007 0.00011 -0.88835 D9 1.16176 0.00000 0.00003 0.00010 0.00013 1.16189 D10 -3.08349 0.00000 0.00001 -0.00011 -0.00009 -3.08358 D11 1.19320 0.00000 0.00000 -0.00012 -0.00011 1.19309 D12 -0.91098 0.00000 0.00002 -0.00011 -0.00008 -0.91106 D13 1.04612 0.00000 0.00001 -0.00011 -0.00010 1.04602 D14 -0.96038 0.00000 0.00000 -0.00012 -0.00012 -0.96050 D15 -3.06455 0.00000 0.00002 -0.00011 -0.00009 -3.06464 D16 -1.08679 0.00000 0.00001 -0.00013 -0.00011 -1.08691 D17 -3.09329 0.00000 0.00001 -0.00014 -0.00013 -3.09342 D18 1.08572 0.00000 0.00003 -0.00013 -0.00010 1.08562 D19 -1.04578 0.00000 0.00002 0.00014 0.00016 -1.04562 D20 3.13542 0.00000 0.00001 0.00013 0.00015 3.13556 D21 1.04328 0.00000 0.00002 0.00014 0.00015 1.04343 D22 1.12865 0.00000 0.00001 0.00011 0.00012 1.12878 D23 -0.97334 0.00000 0.00001 0.00010 0.00011 -0.97323 D24 -3.06548 0.00000 0.00001 0.00011 0.00012 -3.06536 D25 -3.00858 0.00000 0.00001 0.00012 0.00014 -3.00844 D26 1.17262 0.00000 0.00001 0.00011 0.00012 1.17274 D27 -0.91952 0.00000 0.00001 0.00012 0.00013 -0.91939 D28 -3.08234 0.00000 0.00002 -0.00004 -0.00002 -3.08236 D29 1.09498 0.00000 0.00002 0.00000 0.00002 1.09500 D30 -1.02795 0.00000 0.00002 0.00000 0.00002 -1.02793 D31 0.86809 0.00000 0.00003 0.00032 0.00035 0.86844 D32 3.04463 0.00000 0.00002 0.00030 0.00032 3.04495 D33 -1.09036 0.00000 0.00003 0.00031 0.00034 -1.09003 D34 3.04366 0.00000 0.00004 0.00029 0.00033 3.04399 D35 -1.06298 0.00000 0.00003 0.00027 0.00030 -1.06268 D36 1.08521 0.00000 0.00004 0.00028 0.00031 1.08553 D37 -1.24521 0.00000 0.00005 0.00033 0.00039 -1.24482 D38 0.93133 0.00000 0.00004 0.00032 0.00036 0.93169 D39 3.07953 0.00000 0.00005 0.00033 0.00037 3.07990 D40 0.99456 0.00000 0.00004 0.00020 0.00023 0.99479 D41 -1.09341 0.00000 0.00004 0.00020 0.00024 -1.09317 D42 3.10100 0.00000 0.00003 0.00020 0.00023 3.10123 D43 -3.10227 0.00000 0.00002 0.00015 0.00017 -3.10210 D44 1.09294 0.00000 0.00002 0.00016 0.00018 1.09312 D45 -0.99583 0.00000 0.00002 0.00015 0.00017 -0.99566 D46 -1.18092 0.00000 0.00003 0.00016 0.00019 -1.18073 D47 3.01430 0.00000 0.00003 0.00017 0.00020 3.01449 D48 0.92553 0.00000 0.00002 0.00016 0.00019 0.92571 D49 -1.02129 0.00000 -0.00001 -0.00016 -0.00016 -1.02145 D50 -3.08988 0.00000 0.00000 -0.00013 -0.00014 -3.09001 D51 1.16574 0.00000 0.00000 -0.00015 -0.00015 1.16558 D52 -1.77270 0.00000 0.00007 -0.00010 -0.00003 -1.77273 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-6.040568D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5237 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R6 R(5,15) 1.525 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4333 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5187 -DE/DX = 0.0 ! ! R11 R(9,10) 1.089 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5155 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4669 -DE/DX = 0.0 ! ! R14 R(11,12) 1.089 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4194 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9683 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2977 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.921 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8983 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3659 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.523 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0395 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0198 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.6496 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6186 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.3169 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.2931 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.5334 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.2834 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.0573 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.669 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.8342 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.3193 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.704 -DE/DX = 0.0 ! ! A18 A(8,6,9) 106.6601 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.3551 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.8476 -DE/DX = 0.0 ! ! A21 A(6,9,22) 111.7181 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.3213 -DE/DX = 0.0 ! ! A23 A(10,9,22) 101.0884 -DE/DX = 0.0 ! ! A24 A(11,9,22) 108.8828 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.356 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.592 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.765 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.667 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.9119 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4981 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3077 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8675 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7792 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6803 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6463 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5047 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.1597 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.5771 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.7761 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 66.8556 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -170.494 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -53.0252 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -54.0302 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 68.6202 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -173.9109 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -173.5554 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -50.9051 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 66.5638 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -176.6709 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 68.3654 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -52.195 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 59.9381 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -55.0255 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -175.586 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -62.2687 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -177.2324 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 62.2072 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.9188 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.6461 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 59.7753 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.667 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.7681 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.6389 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -172.3789 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 67.186 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -52.6848 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.6052 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 62.7377 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.8971 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.7377 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 174.4443 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -62.4732 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 174.389 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -60.9044 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 62.1781 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.3451 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 53.3615 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 176.444 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 56.984 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -62.6478 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 177.6744 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -177.7472 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 62.621 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -57.0568 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -67.6617 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 172.7065 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 53.0287 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) -58.5154 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) -177.037 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) 66.7918 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -101.5682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.822596 -1.143474 -1.997546 2 6 0 1.518506 -1.314804 -1.177628 3 1 0 1.438605 -2.353735 -0.857429 4 1 0 2.526138 -1.145145 -1.553058 5 6 0 1.235043 -0.383846 -0.005223 6 6 0 -0.111091 -0.679389 0.672658 7 1 0 -0.281368 0.054408 1.461212 8 1 0 -0.026766 -1.648570 1.168443 9 6 0 -1.347993 -0.745961 -0.205996 10 1 0 -1.188808 -1.394327 -1.066400 11 6 0 -2.587187 -1.174546 0.553863 12 1 0 -2.769354 -0.502629 1.391260 13 1 0 -2.448012 -2.183424 0.940263 14 1 0 -3.459677 -1.171375 -0.097381 15 6 0 2.350625 -0.470111 1.030906 16 1 0 2.436793 -1.488842 1.410350 17 1 0 2.155321 0.197911 1.867226 18 1 0 3.298792 -0.186542 0.576098 19 8 0 1.236960 0.905491 -0.631220 20 8 0 1.061403 1.922572 0.343096 21 1 0 0.125117 2.141495 0.228943 22 8 0 -1.615291 0.536967 -0.865125 23 8 0 -1.781736 1.509679 -0.022404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088995 0.000000 3 H 1.773152 1.090087 0.000000 4 H 1.760576 1.088601 1.768423 0.000000 5 C 2.171750 1.523669 2.155959 2.154599 0.000000 6 C 2.866555 2.546153 2.747027 3.482200 1.535885 7 H 3.823175 3.475308 3.759463 4.290319 2.154530 8 H 3.316628 2.829013 2.597831 3.765278 2.137564 9 C 2.842380 3.079686 3.282443 4.121020 2.616010 10 H 2.230629 2.710765 2.804895 3.754964 2.832353 11 C 4.258788 4.458077 4.425972 5.530467 3.942996 12 H 4.979638 5.064046 5.117628 6.092953 4.242578 13 H 4.517643 4.579654 4.285615 5.660109 4.206818 14 H 4.685005 5.096059 5.095961 6.160330 4.761207 15 C 3.458296 2.506701 2.818799 2.676442 1.524969 16 H 3.786643 2.751576 2.624355 2.984609 2.160802 17 H 4.302550 3.459043 3.801095 3.693189 2.165968 18 H 3.697420 2.741888 3.195626 2.459516 2.153120 19 O 2.497359 2.303810 3.273284 2.591693 1.433271 20 O 3.864748 3.605849 4.457617 3.892523 2.339026 21 H 4.029237 3.983212 4.807552 4.443245 2.768414 22 O 3.170103 3.653409 4.205056 4.522630 3.116365 23 O 4.209864 4.494869 5.098415 5.286659 3.561837 6 7 8 9 10 6 C 0.000000 7 H 1.090537 0.000000 8 H 1.091890 1.746617 0.000000 9 C 1.518681 2.134915 2.109366 0.000000 10 H 2.167241 3.051411 2.531700 1.089043 0.000000 11 C 2.527913 2.765938 2.675474 1.515478 2.151515 12 H 2.759347 2.550541 2.980708 2.151908 3.055052 13 H 2.791941 3.158105 2.490094 2.142488 2.496991 14 H 3.471029 3.746119 3.689838 2.156847 2.479023 15 C 2.496434 2.718027 2.657004 3.909705 4.216688 16 H 2.773286 3.126116 2.480555 4.181991 4.391834 17 H 2.708001 2.474448 2.942668 4.178798 4.724890 18 H 3.446669 3.695812 3.680725 4.745233 4.929007 19 O 2.455440 2.721752 3.370314 3.096787 3.370890 20 O 2.872900 2.557978 3.823398 3.636998 4.248759 21 H 2.865321 2.457570 3.907726 3.270570 3.988277 22 O 2.471218 2.724712 3.381624 1.466903 1.988038 23 O 2.840103 2.563208 3.804284 2.304289 3.142410 11 12 13 14 15 11 C 0.000000 12 H 1.088986 0.000000 13 H 1.089270 1.769669 0.000000 14 H 1.088746 1.771953 1.767601 0.000000 15 C 5.010567 5.132748 5.096134 5.960237 0.000000 16 H 5.106145 5.298768 4.956283 6.094456 1.090511 17 H 5.108810 4.996972 5.265044 6.104329 1.088039 18 H 5.968366 6.130808 6.094745 6.862972 1.089166 19 O 4.511660 4.703593 5.058653 5.163019 2.428002 20 O 4.790487 4.653488 5.434318 5.496062 2.803589 21 H 4.296312 4.089052 5.082509 4.892070 3.523708 22 O 2.426393 2.739325 3.369478 2.628617 4.509726 23 O 2.861101 2.650136 3.874230 3.163726 4.701642 16 17 18 19 20 16 H 0.000000 17 H 1.770056 0.000000 18 H 1.770594 1.767015 0.000000 19 O 3.367556 2.754323 2.627034 0.000000 20 O 3.829945 2.548350 3.083597 1.419354 0.000000 21 H 4.463061 3.253186 3.951264 1.871839 0.968291 22 O 5.069622 4.668856 5.171924 2.885456 3.247212 23 O 5.370279 4.559809 5.389540 3.138188 2.896120 21 22 23 21 H 0.000000 22 O 2.607780 0.000000 23 O 2.024465 1.297710 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.780192 -1.119240 2.015271 2 6 0 -1.483114 -1.313074 1.206420 3 1 0 -1.391846 -2.355517 0.901015 4 1 0 -2.488632 -1.152222 1.591275 5 6 0 -1.227040 -0.396149 0.016780 6 6 0 0.115202 -0.682606 -0.672620 7 1 0 0.265492 0.041436 -1.474148 8 1 0 0.039194 -1.660360 -1.152666 9 6 0 1.363179 -0.717937 0.192075 10 1 0 1.223578 -1.355309 1.064017 11 6 0 2.599476 -1.140197 -0.575998 12 1 0 2.761983 -0.478598 -1.425568 13 1 0 2.470491 -2.156759 -0.945424 14 1 0 3.479418 -1.114521 0.064636 15 6 0 -2.353341 -0.514280 -1.004504 16 1 0 -2.429103 -1.539823 -1.367460 17 1 0 -2.177630 0.143631 -1.853096 18 1 0 -3.300132 -0.237475 -0.542718 19 8 0 -1.240395 0.902438 0.623210 20 8 0 -1.091136 1.906940 -0.368387 21 1 0 -0.156865 2.141035 -0.268765 22 8 0 1.619474 0.578624 0.828507 23 8 0 1.761815 1.540645 -0.030741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8549516 1.0369864 0.8411500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38392 -19.32941 -19.30549 -19.29791 -10.36647 Alpha occ. eigenvalues -- -10.35649 -10.30058 -10.29699 -10.28601 -10.27593 Alpha occ. eigenvalues -- -1.31870 -1.22947 -1.02052 -0.99482 -0.90422 Alpha occ. eigenvalues -- -0.86576 -0.80790 -0.80039 -0.71246 -0.67386 Alpha occ. eigenvalues -- -0.62874 -0.62781 -0.60596 -0.58737 -0.57240 Alpha occ. eigenvalues -- -0.56172 -0.53534 -0.51948 -0.50063 -0.49624 Alpha occ. eigenvalues -- -0.48475 -0.47878 -0.47116 -0.47064 -0.45543 Alpha occ. eigenvalues -- -0.43155 -0.42242 -0.38469 -0.37560 -0.37227 Alpha occ. eigenvalues -- -0.34585 Alpha virt. eigenvalues -- 0.02447 0.03402 0.03428 0.04256 0.05044 Alpha virt. eigenvalues -- 0.05247 0.05807 0.05926 0.06616 0.07414 Alpha virt. eigenvalues -- 0.07578 0.07935 0.09558 0.10214 0.10630 Alpha virt. eigenvalues -- 0.10677 0.10961 0.11250 0.11501 0.11863 Alpha virt. eigenvalues -- 0.12799 0.13122 0.13472 0.14082 0.14544 Alpha virt. eigenvalues -- 0.14668 0.14862 0.15098 0.15445 0.16122 Alpha virt. eigenvalues -- 0.16641 0.17099 0.17363 0.17753 0.18688 Alpha virt. eigenvalues -- 0.18785 0.19098 0.19642 0.20776 0.21093 Alpha virt. eigenvalues -- 0.21337 0.22006 0.22497 0.23282 0.23493 Alpha virt. eigenvalues -- 0.23831 0.24089 0.24441 0.24908 0.24936 Alpha virt. eigenvalues -- 0.25813 0.26217 0.26975 0.27423 0.27998 Alpha virt. eigenvalues -- 0.28294 0.28845 0.29146 0.29277 0.29889 Alpha virt. eigenvalues -- 0.30475 0.30552 0.30863 0.31420 0.31833 Alpha virt. eigenvalues -- 0.32500 0.32873 0.33736 0.33798 0.34424 Alpha virt. eigenvalues -- 0.34594 0.35101 0.35532 0.36302 0.36382 Alpha virt. eigenvalues -- 0.37286 0.37392 0.37785 0.37986 0.38395 Alpha virt. eigenvalues -- 0.39165 0.39419 0.39830 0.40045 0.40523 Alpha virt. eigenvalues -- 0.41078 0.41371 0.42060 0.42917 0.43599 Alpha virt. eigenvalues -- 0.43684 0.43939 0.44567 0.44871 0.45028 Alpha virt. eigenvalues -- 0.45353 0.45983 0.46289 0.46786 0.46916 Alpha virt. eigenvalues -- 0.47210 0.47938 0.48184 0.49630 0.49684 Alpha virt. eigenvalues -- 0.49742 0.50208 0.50737 0.51183 0.51480 Alpha virt. eigenvalues -- 0.51882 0.52802 0.53354 0.53471 0.53602 Alpha virt. eigenvalues -- 0.53724 0.54710 0.55305 0.56033 0.56795 Alpha virt. eigenvalues -- 0.57123 0.57960 0.58240 0.58756 0.59172 Alpha virt. eigenvalues -- 0.59621 0.60466 0.60681 0.61184 0.61811 Alpha virt. eigenvalues -- 0.62503 0.62908 0.63294 0.63689 0.64376 Alpha virt. eigenvalues -- 0.64917 0.65924 0.66287 0.67217 0.67748 Alpha virt. eigenvalues -- 0.68991 0.69026 0.69606 0.70463 0.71014 Alpha virt. eigenvalues -- 0.71702 0.72988 0.73731 0.74172 0.74696 Alpha virt. eigenvalues -- 0.75294 0.75436 0.76743 0.77277 0.77983 Alpha virt. eigenvalues -- 0.78563 0.78707 0.79385 0.80188 0.80278 Alpha virt. eigenvalues -- 0.80712 0.81902 0.82225 0.82824 0.83231 Alpha virt. eigenvalues -- 0.83481 0.84834 0.85517 0.85696 0.85897 Alpha virt. eigenvalues -- 0.86860 0.87834 0.88366 0.88859 0.89144 Alpha virt. eigenvalues -- 0.89631 0.90028 0.90665 0.91459 0.91828 Alpha virt. eigenvalues -- 0.92189 0.92929 0.93316 0.93546 0.94703 Alpha virt. eigenvalues -- 0.95147 0.95869 0.96108 0.96413 0.96992 Alpha virt. eigenvalues -- 0.97860 0.98348 0.99092 0.99548 1.00479 Alpha virt. eigenvalues -- 1.00737 1.00775 1.01703 1.02341 1.03007 Alpha virt. eigenvalues -- 1.04348 1.04529 1.05577 1.06049 1.06519 Alpha virt. eigenvalues -- 1.06735 1.07107 1.07706 1.09052 1.09927 Alpha virt. eigenvalues -- 1.10106 1.10548 1.11373 1.11683 1.12217 Alpha virt. eigenvalues -- 1.12821 1.13768 1.13972 1.14311 1.14495 Alpha virt. eigenvalues -- 1.15746 1.16392 1.16665 1.17313 1.17766 Alpha virt. eigenvalues -- 1.17923 1.18858 1.19658 1.20296 1.21715 Alpha virt. eigenvalues -- 1.22108 1.22477 1.23411 1.24353 1.24970 Alpha virt. eigenvalues -- 1.25371 1.25781 1.26933 1.27537 1.28208 Alpha virt. eigenvalues -- 1.29136 1.29983 1.31094 1.31790 1.31952 Alpha virt. eigenvalues -- 1.32441 1.33125 1.34088 1.34741 1.35424 Alpha virt. eigenvalues -- 1.36443 1.36685 1.37649 1.38070 1.38563 Alpha virt. eigenvalues -- 1.39368 1.40216 1.41669 1.42049 1.43272 Alpha virt. eigenvalues -- 1.43877 1.44123 1.45069 1.45925 1.46023 Alpha virt. eigenvalues -- 1.46380 1.47148 1.48175 1.49463 1.50206 Alpha virt. eigenvalues -- 1.50511 1.50980 1.51758 1.53187 1.53390 Alpha virt. eigenvalues -- 1.54341 1.54729 1.55741 1.56107 1.57020 Alpha virt. eigenvalues -- 1.57694 1.58208 1.58577 1.59553 1.59968 Alpha virt. eigenvalues -- 1.60493 1.60875 1.61822 1.62562 1.62842 Alpha virt. eigenvalues -- 1.63528 1.64011 1.64370 1.64497 1.65437 Alpha virt. eigenvalues -- 1.65943 1.66933 1.68128 1.68617 1.69113 Alpha virt. eigenvalues -- 1.69699 1.69967 1.70642 1.71343 1.71759 Alpha virt. eigenvalues -- 1.72783 1.73926 1.74960 1.75154 1.76334 Alpha virt. eigenvalues -- 1.76684 1.76967 1.78503 1.78894 1.79645 Alpha virt. eigenvalues -- 1.80451 1.81255 1.82321 1.83062 1.83758 Alpha virt. eigenvalues -- 1.84224 1.84657 1.85677 1.86049 1.86878 Alpha virt. eigenvalues -- 1.87282 1.88243 1.88824 1.89564 1.90405 Alpha virt. eigenvalues -- 1.91287 1.93563 1.93764 1.94660 1.95550 Alpha virt. eigenvalues -- 1.96398 1.97249 1.97827 1.98523 1.99088 Alpha virt. eigenvalues -- 1.99684 2.00866 2.01461 2.03060 2.03675 Alpha virt. eigenvalues -- 2.04757 2.05486 2.06494 2.07528 2.08889 Alpha virt. eigenvalues -- 2.09094 2.09499 2.10661 2.11887 2.12309 Alpha virt. eigenvalues -- 2.12917 2.14070 2.14795 2.16153 2.16955 Alpha virt. eigenvalues -- 2.17386 2.18511 2.19319 2.19741 2.21176 Alpha virt. eigenvalues -- 2.21885 2.23168 2.23580 2.23870 2.24536 Alpha virt. eigenvalues -- 2.24963 2.25896 2.26726 2.28871 2.30492 Alpha virt. eigenvalues -- 2.31285 2.32829 2.32921 2.33939 2.34831 Alpha virt. eigenvalues -- 2.36250 2.37826 2.38056 2.38815 2.39708 Alpha virt. eigenvalues -- 2.42054 2.43572 2.44991 2.45566 2.45658 Alpha virt. eigenvalues -- 2.47449 2.48735 2.50167 2.51269 2.53930 Alpha virt. eigenvalues -- 2.55606 2.57023 2.57493 2.58113 2.59493 Alpha virt. eigenvalues -- 2.61016 2.61979 2.63310 2.64507 2.66021 Alpha virt. eigenvalues -- 2.69087 2.70171 2.71045 2.71903 2.72958 Alpha virt. eigenvalues -- 2.73953 2.76377 2.76950 2.78146 2.81318 Alpha virt. eigenvalues -- 2.83286 2.85428 2.86477 2.90162 2.90998 Alpha virt. eigenvalues -- 2.92885 2.93233 2.94916 2.96899 2.98173 Alpha virt. eigenvalues -- 3.00806 3.02632 3.03185 3.05541 3.07059 Alpha virt. eigenvalues -- 3.09289 3.10627 3.11438 3.13393 3.16628 Alpha virt. eigenvalues -- 3.18739 3.19702 3.21912 3.23790 3.24803 Alpha virt. eigenvalues -- 3.26187 3.26711 3.29692 3.30328 3.31766 Alpha virt. eigenvalues -- 3.33707 3.35662 3.36111 3.37598 3.38978 Alpha virt. eigenvalues -- 3.39462 3.40602 3.42270 3.43462 3.44312 Alpha virt. eigenvalues -- 3.46043 3.46855 3.48515 3.48972 3.49983 Alpha virt. eigenvalues -- 3.50929 3.52512 3.52957 3.54861 3.55157 Alpha virt. eigenvalues -- 3.56929 3.57521 3.58015 3.59732 3.60653 Alpha virt. eigenvalues -- 3.61450 3.62485 3.63226 3.64310 3.64798 Alpha virt. eigenvalues -- 3.65631 3.67195 3.68413 3.68932 3.69544 Alpha virt. eigenvalues -- 3.71612 3.71973 3.73442 3.74365 3.75483 Alpha virt. eigenvalues -- 3.76285 3.77047 3.78849 3.80067 3.81343 Alpha virt. eigenvalues -- 3.83153 3.84315 3.85445 3.86087 3.87560 Alpha virt. eigenvalues -- 3.88849 3.89108 3.90050 3.91403 3.92744 Alpha virt. eigenvalues -- 3.93610 3.94428 3.95518 3.96326 3.97576 Alpha virt. eigenvalues -- 3.98227 3.99745 4.00125 4.00780 4.03354 Alpha virt. eigenvalues -- 4.03854 4.04782 4.05368 4.07301 4.07431 Alpha virt. eigenvalues -- 4.08472 4.09518 4.10603 4.11456 4.12073 Alpha virt. eigenvalues -- 4.13797 4.15145 4.17103 4.18429 4.19215 Alpha virt. eigenvalues -- 4.19619 4.21726 4.23498 4.24686 4.25037 Alpha virt. eigenvalues -- 4.25992 4.26990 4.29449 4.31776 4.33510 Alpha virt. eigenvalues -- 4.34433 4.35304 4.37093 4.39001 4.40818 Alpha virt. eigenvalues -- 4.41764 4.43965 4.44222 4.45348 4.48206 Alpha virt. eigenvalues -- 4.48573 4.50091 4.51795 4.52612 4.53610 Alpha virt. eigenvalues -- 4.55048 4.56165 4.57697 4.57936 4.59639 Alpha virt. eigenvalues -- 4.61400 4.61802 4.62455 4.63308 4.63955 Alpha virt. eigenvalues -- 4.65492 4.67073 4.68920 4.70582 4.71476 Alpha virt. eigenvalues -- 4.72559 4.73443 4.74661 4.76830 4.78945 Alpha virt. eigenvalues -- 4.80479 4.81390 4.82196 4.83814 4.85630 Alpha virt. eigenvalues -- 4.86460 4.86878 4.88158 4.89372 4.91696 Alpha virt. eigenvalues -- 4.92720 4.93212 4.96520 4.97553 5.00646 Alpha virt. eigenvalues -- 5.02254 5.03162 5.05158 5.05673 5.07888 Alpha virt. eigenvalues -- 5.09882 5.11028 5.12182 5.13176 5.13534 Alpha virt. eigenvalues -- 5.15675 5.16421 5.16759 5.18136 5.19716 Alpha virt. eigenvalues -- 5.20563 5.22484 5.23053 5.24068 5.26321 Alpha virt. eigenvalues -- 5.26999 5.28762 5.29278 5.30634 5.32972 Alpha virt. eigenvalues -- 5.34406 5.35425 5.35773 5.38074 5.39738 Alpha virt. eigenvalues -- 5.43163 5.44079 5.44991 5.47777 5.48223 Alpha virt. eigenvalues -- 5.50882 5.52126 5.54654 5.56161 5.60063 Alpha virt. eigenvalues -- 5.62115 5.63083 5.64430 5.66534 5.68061 Alpha virt. eigenvalues -- 5.69387 5.70729 5.74493 5.82066 5.85693 Alpha virt. eigenvalues -- 5.87402 5.88023 5.90530 5.91136 5.92970 Alpha virt. eigenvalues -- 5.93834 5.95469 5.98500 5.99242 6.02618 Alpha virt. eigenvalues -- 6.04266 6.05545 6.09749 6.11815 6.14014 Alpha virt. eigenvalues -- 6.15774 6.21251 6.26176 6.30309 6.30978 Alpha virt. eigenvalues -- 6.35503 6.38334 6.44293 6.45738 6.47523 Alpha virt. eigenvalues -- 6.51743 6.52731 6.53259 6.58486 6.59598 Alpha virt. eigenvalues -- 6.60336 6.63038 6.64568 6.66815 6.68423 Alpha virt. eigenvalues -- 6.69578 6.71889 6.73962 6.75675 6.79949 Alpha virt. eigenvalues -- 6.80560 6.81749 6.88014 6.88117 6.90442 Alpha virt. eigenvalues -- 6.93833 6.99183 7.00828 7.04295 7.05355 Alpha virt. eigenvalues -- 7.06515 7.08073 7.08397 7.15376 7.17961 Alpha virt. eigenvalues -- 7.20040 7.23148 7.26004 7.27887 7.32525 Alpha virt. eigenvalues -- 7.39097 7.41951 7.45843 7.50856 7.54902 Alpha virt. eigenvalues -- 7.71345 7.81024 7.82058 7.89502 8.00485 Alpha virt. eigenvalues -- 8.31719 8.37982 8.47128 13.88927 15.64213 Alpha virt. eigenvalues -- 15.74792 16.10600 17.50780 17.81767 17.93876 Alpha virt. eigenvalues -- 18.21787 18.62947 19.80069 Beta occ. eigenvalues -- -19.37402 -19.31384 -19.30531 -19.29750 -10.36682 Beta occ. eigenvalues -- -10.35651 -10.30037 -10.29671 -10.28601 -10.27591 Beta occ. eigenvalues -- -1.29015 -1.22870 -1.01808 -0.97100 -0.89631 Beta occ. eigenvalues -- -0.85803 -0.80699 -0.80001 -0.70377 -0.67166 Beta occ. eigenvalues -- -0.62443 -0.61105 -0.59371 -0.56934 -0.56355 Beta occ. eigenvalues -- -0.54820 -0.52937 -0.51235 -0.49912 -0.48501 Beta occ. eigenvalues -- -0.47967 -0.47784 -0.47041 -0.45943 -0.45372 Beta occ. eigenvalues -- -0.42683 -0.42096 -0.37460 -0.35752 -0.35245 Beta virt. eigenvalues -- -0.04688 0.02456 0.03423 0.03431 0.04274 Beta virt. eigenvalues -- 0.05064 0.05252 0.05832 0.05936 0.06607 Beta virt. eigenvalues -- 0.07441 0.07583 0.07952 0.09578 0.10276 Beta virt. eigenvalues -- 0.10644 0.10726 0.10973 0.11274 0.11532 Beta virt. eigenvalues -- 0.11907 0.12809 0.13199 0.13516 0.14134 Beta virt. eigenvalues -- 0.14614 0.14681 0.14912 0.15120 0.15505 Beta virt. eigenvalues -- 0.16209 0.16704 0.17298 0.17412 0.17964 Beta virt. eigenvalues -- 0.18757 0.18813 0.19152 0.19665 0.20813 Beta virt. eigenvalues -- 0.21143 0.21367 0.22154 0.22615 0.23381 Beta virt. eigenvalues -- 0.23684 0.23970 0.24143 0.24779 0.24947 Beta virt. eigenvalues -- 0.25135 0.25854 0.26280 0.27022 0.27626 Beta virt. eigenvalues -- 0.28038 0.28449 0.28885 0.29254 0.29553 Beta virt. eigenvalues -- 0.29973 0.30509 0.30677 0.30927 0.31472 Beta virt. eigenvalues -- 0.31956 0.32542 0.32904 0.33761 0.33842 Beta virt. eigenvalues -- 0.34464 0.34623 0.35124 0.35587 0.36325 Beta virt. eigenvalues -- 0.36413 0.37311 0.37423 0.37840 0.38039 Beta virt. eigenvalues -- 0.38464 0.39170 0.39440 0.39924 0.40054 Beta virt. eigenvalues -- 0.40530 0.41111 0.41388 0.42082 0.42941 Beta virt. eigenvalues -- 0.43634 0.43738 0.43975 0.44611 0.44900 Beta virt. eigenvalues -- 0.45086 0.45417 0.46023 0.46314 0.46806 Beta virt. eigenvalues -- 0.46963 0.47259 0.47977 0.48204 0.49648 Beta virt. eigenvalues -- 0.49722 0.49772 0.50250 0.50744 0.51239 Beta virt. eigenvalues -- 0.51494 0.51904 0.52834 0.53406 0.53500 Beta virt. eigenvalues -- 0.53616 0.53763 0.54726 0.55339 0.56065 Beta virt. eigenvalues -- 0.56817 0.57181 0.57997 0.58256 0.58802 Beta virt. eigenvalues -- 0.59199 0.59657 0.60514 0.60715 0.61254 Beta virt. eigenvalues -- 0.61854 0.62525 0.62943 0.63392 0.63719 Beta virt. eigenvalues -- 0.64452 0.65017 0.65973 0.66335 0.67290 Beta virt. eigenvalues -- 0.67768 0.69017 0.69101 0.69676 0.70508 Beta virt. eigenvalues -- 0.71039 0.71738 0.73005 0.73756 0.74212 Beta virt. eigenvalues -- 0.74712 0.75387 0.75472 0.76791 0.77334 Beta virt. eigenvalues -- 0.78019 0.78598 0.78748 0.79413 0.80208 Beta virt. eigenvalues -- 0.80321 0.80771 0.81958 0.82270 0.82861 Beta virt. eigenvalues -- 0.83268 0.83502 0.84893 0.85543 0.85718 Beta virt. eigenvalues -- 0.85957 0.86924 0.87899 0.88438 0.88919 Beta virt. eigenvalues -- 0.89292 0.89705 0.90087 0.90766 0.91495 Beta virt. eigenvalues -- 0.91920 0.92248 0.92984 0.93383 0.93623 Beta virt. eigenvalues -- 0.94791 0.95171 0.95909 0.96153 0.96583 Beta virt. eigenvalues -- 0.97148 0.97924 0.98436 0.99189 0.99644 Beta virt. eigenvalues -- 1.00553 1.00779 1.00942 1.01747 1.02364 Beta virt. eigenvalues -- 1.03072 1.04439 1.04560 1.05704 1.06088 Beta virt. eigenvalues -- 1.06711 1.06872 1.07240 1.07822 1.09121 Beta virt. eigenvalues -- 1.10055 1.10164 1.10619 1.11485 1.11727 Beta virt. eigenvalues -- 1.12248 1.12838 1.13784 1.13990 1.14356 Beta virt. eigenvalues -- 1.14494 1.15792 1.16459 1.16714 1.17478 Beta virt. eigenvalues -- 1.17825 1.17944 1.18869 1.19688 1.20382 Beta virt. eigenvalues -- 1.21798 1.22165 1.22541 1.23439 1.24371 Beta virt. eigenvalues -- 1.25002 1.25408 1.25804 1.26985 1.27604 Beta virt. eigenvalues -- 1.28264 1.29284 1.30041 1.31196 1.31804 Beta virt. eigenvalues -- 1.32002 1.32494 1.33199 1.34157 1.34788 Beta virt. eigenvalues -- 1.35641 1.36564 1.36767 1.37673 1.38145 Beta virt. eigenvalues -- 1.38641 1.39431 1.40360 1.41734 1.42122 Beta virt. eigenvalues -- 1.43298 1.43943 1.44161 1.45140 1.46038 Beta virt. eigenvalues -- 1.46118 1.46553 1.47197 1.48242 1.49617 Beta virt. eigenvalues -- 1.50329 1.50545 1.51044 1.51794 1.53249 Beta virt. eigenvalues -- 1.53485 1.54422 1.54784 1.55778 1.56145 Beta virt. eigenvalues -- 1.57077 1.57787 1.58234 1.58593 1.59616 Beta virt. eigenvalues -- 1.60011 1.60543 1.60926 1.61864 1.62624 Beta virt. eigenvalues -- 1.62879 1.63571 1.64039 1.64425 1.64554 Beta virt. eigenvalues -- 1.65476 1.66084 1.66964 1.68151 1.68686 Beta virt. eigenvalues -- 1.69159 1.69751 1.70014 1.70674 1.71415 Beta virt. eigenvalues -- 1.71834 1.72816 1.74012 1.75053 1.75177 Beta virt. eigenvalues -- 1.76497 1.76763 1.77083 1.78532 1.78960 Beta virt. eigenvalues -- 1.79736 1.80556 1.81341 1.82379 1.83100 Beta virt. eigenvalues -- 1.83975 1.84355 1.84698 1.85764 1.86187 Beta virt. eigenvalues -- 1.86954 1.87435 1.88303 1.88925 1.89694 Beta virt. eigenvalues -- 1.90540 1.91378 1.93656 1.93856 1.94814 Beta virt. eigenvalues -- 1.95669 1.96527 1.97326 1.97940 1.98695 Beta virt. eigenvalues -- 1.99188 1.99733 2.01022 2.01531 2.03162 Beta virt. eigenvalues -- 2.03916 2.04881 2.05590 2.06642 2.07598 Beta virt. eigenvalues -- 2.09054 2.09221 2.09727 2.10736 2.12006 Beta virt. eigenvalues -- 2.12483 2.12946 2.14205 2.14993 2.16379 Beta virt. eigenvalues -- 2.17096 2.17712 2.18619 2.19464 2.19885 Beta virt. eigenvalues -- 2.21263 2.22017 2.23406 2.23842 2.24077 Beta virt. eigenvalues -- 2.25068 2.25521 2.25944 2.26997 2.29093 Beta virt. eigenvalues -- 2.30890 2.31494 2.32917 2.33199 2.34340 Beta virt. eigenvalues -- 2.35052 2.36663 2.38162 2.38360 2.38957 Beta virt. eigenvalues -- 2.39991 2.42218 2.43784 2.45065 2.45815 Beta virt. eigenvalues -- 2.46049 2.47639 2.48938 2.50527 2.51764 Beta virt. eigenvalues -- 2.54024 2.55741 2.57208 2.57744 2.58363 Beta virt. eigenvalues -- 2.59805 2.61243 2.62147 2.63440 2.64967 Beta virt. eigenvalues -- 2.66307 2.69486 2.70576 2.71411 2.72291 Beta virt. eigenvalues -- 2.73382 2.74057 2.76614 2.77272 2.78584 Beta virt. eigenvalues -- 2.81691 2.83515 2.85631 2.86657 2.90602 Beta virt. eigenvalues -- 2.91244 2.93142 2.93649 2.95186 2.97138 Beta virt. eigenvalues -- 2.98345 3.01063 3.02820 3.03382 3.05790 Beta virt. eigenvalues -- 3.07267 3.09439 3.11097 3.11632 3.13621 Beta virt. eigenvalues -- 3.16694 3.18850 3.19775 3.22049 3.23932 Beta virt. eigenvalues -- 3.24978 3.26267 3.26974 3.30086 3.30410 Beta virt. eigenvalues -- 3.31907 3.34168 3.36045 3.36250 3.37712 Beta virt. eigenvalues -- 3.39198 3.39647 3.40715 3.42346 3.43663 Beta virt. eigenvalues -- 3.44350 3.46188 3.46896 3.48655 3.49023 Beta virt. eigenvalues -- 3.50226 3.50984 3.52564 3.53078 3.54909 Beta virt. eigenvalues -- 3.55277 3.57029 3.57637 3.58064 3.59836 Beta virt. eigenvalues -- 3.60755 3.61512 3.62529 3.63420 3.64379 Beta virt. eigenvalues -- 3.64878 3.65711 3.67290 3.68460 3.69001 Beta virt. eigenvalues -- 3.69593 3.71691 3.72087 3.73488 3.74384 Beta virt. eigenvalues -- 3.75533 3.76303 3.77117 3.78947 3.80097 Beta virt. eigenvalues -- 3.81388 3.83196 3.84363 3.85501 3.86128 Beta virt. eigenvalues -- 3.87588 3.88915 3.89165 3.90141 3.91445 Beta virt. eigenvalues -- 3.92786 3.93655 3.94483 3.95557 3.96405 Beta virt. eigenvalues -- 3.97625 3.98290 3.99792 4.00158 4.00826 Beta virt. eigenvalues -- 4.03458 4.03869 4.04855 4.05423 4.07366 Beta virt. eigenvalues -- 4.07464 4.08490 4.09578 4.10643 4.11487 Beta virt. eigenvalues -- 4.12097 4.13876 4.15225 4.17168 4.18471 Beta virt. eigenvalues -- 4.19235 4.19643 4.21792 4.23549 4.24710 Beta virt. eigenvalues -- 4.25106 4.26092 4.27092 4.29546 4.31987 Beta virt. eigenvalues -- 4.33574 4.34559 4.35436 4.37177 4.39103 Beta virt. eigenvalues -- 4.40907 4.41953 4.44317 4.44375 4.45383 Beta virt. eigenvalues -- 4.48392 4.48713 4.50174 4.51824 4.52953 Beta virt. eigenvalues -- 4.53705 4.55096 4.56319 4.57751 4.58079 Beta virt. eigenvalues -- 4.59869 4.61623 4.61840 4.62521 4.63497 Beta virt. eigenvalues -- 4.64499 4.65615 4.67206 4.69145 4.70710 Beta virt. eigenvalues -- 4.71889 4.72819 4.74055 4.74875 4.76896 Beta virt. eigenvalues -- 4.78985 4.80622 4.81550 4.82584 4.83935 Beta virt. eigenvalues -- 4.85798 4.86805 4.86908 4.88379 4.89632 Beta virt. eigenvalues -- 4.92256 4.92782 4.93580 4.96773 4.97644 Beta virt. eigenvalues -- 5.00754 5.02657 5.03339 5.05250 5.05704 Beta virt. eigenvalues -- 5.07931 5.09950 5.11102 5.12329 5.13234 Beta virt. eigenvalues -- 5.13577 5.15790 5.16491 5.16877 5.18219 Beta virt. eigenvalues -- 5.19769 5.20770 5.22606 5.23223 5.24130 Beta virt. eigenvalues -- 5.26399 5.27019 5.28821 5.29350 5.30770 Beta virt. eigenvalues -- 5.32999 5.34464 5.35490 5.35818 5.38141 Beta virt. eigenvalues -- 5.39837 5.43212 5.44135 5.45043 5.47858 Beta virt. eigenvalues -- 5.48254 5.50918 5.52203 5.54705 5.56196 Beta virt. eigenvalues -- 5.60170 5.62221 5.63136 5.64489 5.66627 Beta virt. eigenvalues -- 5.68149 5.69431 5.70897 5.75020 5.82205 Beta virt. eigenvalues -- 5.85766 5.87494 5.88143 5.90570 5.91160 Beta virt. eigenvalues -- 5.93065 5.94100 5.95535 5.98629 5.99366 Beta virt. eigenvalues -- 6.03852 6.05226 6.05840 6.10425 6.12043 Beta virt. eigenvalues -- 6.14388 6.15907 6.22047 6.26523 6.31615 Beta virt. eigenvalues -- 6.32112 6.37180 6.40216 6.44886 6.46434 Beta virt. eigenvalues -- 6.48664 6.52185 6.53128 6.53814 6.58722 Beta virt. eigenvalues -- 6.60739 6.61074 6.64096 6.65182 6.68279 Beta virt. eigenvalues -- 6.69834 6.70836 6.72364 6.75209 6.77078 Beta virt. eigenvalues -- 6.81371 6.81885 6.82416 6.88542 6.91272 Beta virt. eigenvalues -- 6.93508 6.96376 6.99807 7.01643 7.05194 Beta virt. eigenvalues -- 7.06855 7.07957 7.08657 7.09975 7.16701 Beta virt. eigenvalues -- 7.18607 7.21588 7.25603 7.27162 7.28474 Beta virt. eigenvalues -- 7.34689 7.39872 7.43281 7.47290 7.52743 Beta virt. eigenvalues -- 7.55156 7.71534 7.81794 7.82449 7.89635 Beta virt. eigenvalues -- 8.01915 8.31861 8.39064 8.47163 13.91395 Beta virt. eigenvalues -- 15.65288 15.75113 16.10719 17.50787 17.81790 Beta virt. eigenvalues -- 17.93866 18.21789 18.62990 19.80095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472884 0.367731 -0.028221 -0.026734 -0.041194 -0.052317 2 C 0.367731 7.067591 0.381835 0.570801 -0.856474 -0.142118 3 H -0.028221 0.381835 0.404860 -0.013778 -0.005994 -0.000802 4 H -0.026734 0.570801 -0.013778 0.480881 -0.190049 0.023734 5 C -0.041194 -0.856474 -0.005994 -0.190049 6.886486 -0.382302 6 C -0.052317 -0.142118 -0.000802 0.023734 -0.382302 6.651985 7 H 0.002993 0.027181 0.009246 0.002805 -0.129326 0.430800 8 H -0.002450 0.057001 -0.006675 0.009296 -0.200944 0.160460 9 C -0.008360 -0.060234 -0.019646 0.011537 0.150578 -0.260784 10 H -0.057294 -0.001375 -0.002013 0.011867 -0.017353 -0.116964 11 C -0.001785 -0.007102 0.004647 -0.001942 -0.035128 0.159324 12 H -0.001468 -0.002046 -0.000353 0.000105 0.007047 -0.033693 13 H 0.001404 0.004036 0.001093 -0.000414 0.001906 0.001545 14 H 0.000219 -0.001088 -0.000029 -0.000095 -0.003372 0.007197 15 C 0.009720 -0.137059 -0.029526 -0.044137 -0.598961 0.056411 16 H 0.005047 -0.020192 -0.002857 -0.009203 0.034246 -0.033762 17 H 0.000059 0.011106 -0.004493 0.002455 -0.106208 -0.021755 18 H -0.005130 -0.030138 0.004654 -0.020892 -0.015091 -0.004352 19 O 0.041810 0.089984 -0.006216 0.021253 -0.524242 0.108010 20 O -0.005666 0.014775 0.001113 -0.001790 -0.046793 -0.090798 21 H -0.001078 0.003961 0.000140 -0.000255 0.015208 -0.001495 22 O 0.003659 0.018280 0.001727 -0.000542 -0.023456 0.015331 23 O 0.001864 0.009012 -0.000155 0.000532 0.022328 -0.062267 7 8 9 10 11 12 1 H 0.002993 -0.002450 -0.008360 -0.057294 -0.001785 -0.001468 2 C 0.027181 0.057001 -0.060234 -0.001375 -0.007102 -0.002046 3 H 0.009246 -0.006675 -0.019646 -0.002013 0.004647 -0.000353 4 H 0.002805 0.009296 0.011537 0.011867 -0.001942 0.000105 5 C -0.129326 -0.200944 0.150578 -0.017353 -0.035128 0.007047 6 C 0.430800 0.160460 -0.260784 -0.116964 0.159324 -0.033693 7 H 0.815087 -0.091996 -0.016705 -0.012706 -0.064803 -0.035048 8 H -0.091996 0.823920 -0.109738 0.012151 -0.064404 0.002353 9 C -0.016705 -0.109738 6.373490 0.368724 -0.546210 -0.054305 10 H -0.012706 0.012151 0.368724 0.628531 -0.148165 0.005769 11 C -0.064803 -0.064404 -0.546210 -0.148165 6.599066 0.430178 12 H -0.035048 0.002353 -0.054305 0.005769 0.430178 0.402598 13 H -0.000313 -0.007968 -0.013267 -0.005175 0.410359 -0.005695 14 H -0.000490 -0.000971 -0.011706 -0.023568 0.426376 -0.013350 15 C -0.132443 -0.028191 -0.036878 0.012780 -0.009305 -0.000279 16 H -0.000917 -0.037094 0.002999 0.000450 0.000212 -0.000028 17 H -0.043821 0.008098 0.007402 0.002210 -0.000376 0.000487 18 H -0.007861 -0.005721 -0.004352 -0.000665 0.001395 0.000007 19 O 0.029598 0.003998 0.027245 -0.007941 0.002267 -0.001043 20 O -0.032037 0.006600 0.011735 0.001534 0.001873 0.001033 21 H -0.012273 0.007971 -0.002299 0.002905 -0.000041 0.001377 22 O 0.001816 -0.014691 -0.280932 0.091519 0.037522 0.017157 23 O -0.053211 0.016596 -0.063807 -0.017992 0.035283 0.029764 13 14 15 16 17 18 1 H 0.001404 0.000219 0.009720 0.005047 0.000059 -0.005130 2 C 0.004036 -0.001088 -0.137059 -0.020192 0.011106 -0.030138 3 H 0.001093 -0.000029 -0.029526 -0.002857 -0.004493 0.004654 4 H -0.000414 -0.000095 -0.044137 -0.009203 0.002455 -0.020892 5 C 0.001906 -0.003372 -0.598961 0.034246 -0.106208 -0.015091 6 C 0.001545 0.007197 0.056411 -0.033762 -0.021755 -0.004352 7 H -0.000313 -0.000490 -0.132443 -0.000917 -0.043821 -0.007861 8 H -0.007968 -0.000971 -0.028191 -0.037094 0.008098 -0.005721 9 C -0.013267 -0.011706 -0.036878 0.002999 0.007402 -0.004352 10 H -0.005175 -0.023568 0.012780 0.000450 0.002210 -0.000665 11 C 0.410359 0.426376 -0.009305 0.000212 -0.000376 0.001395 12 H -0.005695 -0.013350 -0.000279 -0.000028 0.000487 0.000007 13 H 0.358072 -0.005876 -0.000694 0.000260 -0.000230 0.000194 14 H -0.005876 0.387981 0.000636 0.000059 -0.000004 0.000023 15 C -0.000694 0.000636 7.033736 0.425456 0.483994 0.435495 16 H 0.000260 0.000059 0.425456 0.414146 -0.006169 -0.006892 17 H -0.000230 -0.000004 0.483994 -0.006169 0.388342 -0.005638 18 H 0.000194 0.000023 0.435495 -0.006892 -0.005638 0.413870 19 O 0.000014 0.000838 0.052353 -0.013082 0.012281 -0.013598 20 O 0.000612 -0.000301 -0.009849 0.003908 0.014645 0.001313 21 H -0.000231 -0.000051 -0.002572 -0.001835 0.000103 0.001054 22 O -0.004637 -0.019719 0.013119 0.000791 0.000859 0.000666 23 O -0.002010 0.004898 0.001281 0.000205 0.001613 -0.000583 19 20 21 22 23 1 H 0.041810 -0.005666 -0.001078 0.003659 0.001864 2 C 0.089984 0.014775 0.003961 0.018280 0.009012 3 H -0.006216 0.001113 0.000140 0.001727 -0.000155 4 H 0.021253 -0.001790 -0.000255 -0.000542 0.000532 5 C -0.524242 -0.046793 0.015208 -0.023456 0.022328 6 C 0.108010 -0.090798 -0.001495 0.015331 -0.062267 7 H 0.029598 -0.032037 -0.012273 0.001816 -0.053211 8 H 0.003998 0.006600 0.007971 -0.014691 0.016596 9 C 0.027245 0.011735 -0.002299 -0.280932 -0.063807 10 H -0.007941 0.001534 0.002905 0.091519 -0.017992 11 C 0.002267 0.001873 -0.000041 0.037522 0.035283 12 H -0.001043 0.001033 0.001377 0.017157 0.029764 13 H 0.000014 0.000612 -0.000231 -0.004637 -0.002010 14 H 0.000838 -0.000301 -0.000051 -0.019719 0.004898 15 C 0.052353 -0.009849 -0.002572 0.013119 0.001281 16 H -0.013082 0.003908 -0.001835 0.000791 0.000205 17 H 0.012281 0.014645 0.000103 0.000859 0.001613 18 H -0.013598 0.001313 0.001054 0.000666 -0.000583 19 O 9.002022 -0.219554 0.020042 -0.020838 0.006941 20 O -0.219554 8.642743 0.177076 0.008512 -0.014297 21 H 0.020042 0.177076 0.533437 0.000713 -0.001800 22 O -0.020838 0.008512 0.000713 8.681256 -0.291784 23 O 0.006941 -0.014297 -0.001800 -0.291784 8.806369 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000013 -0.006256 0.000474 -0.001199 0.007023 -0.001977 2 C -0.006256 0.008162 -0.000285 0.004534 -0.001180 -0.002689 3 H 0.000474 -0.000285 0.000107 -0.000259 0.000364 0.000011 4 H -0.001199 0.004534 -0.000259 0.002928 -0.004464 0.000696 5 C 0.007023 -0.001180 0.000364 -0.004464 -0.000194 0.003968 6 C -0.001977 -0.002689 0.000011 0.000696 0.003968 0.019003 7 H 0.000580 -0.002469 0.000361 -0.000548 0.008497 0.001753 8 H -0.002424 0.005155 -0.000620 0.001593 -0.002077 -0.028051 9 C 0.002593 0.002292 0.000534 -0.000976 -0.011933 0.007493 10 H 0.000659 0.002242 -0.000211 0.000179 -0.006908 0.003475 11 C 0.001388 0.003510 0.000044 -0.000036 -0.002957 0.009050 12 H 0.000051 0.000646 0.000017 0.000040 -0.000930 0.003186 13 H -0.000110 -0.000760 -0.000042 -0.000024 0.000829 -0.003314 14 H 0.000098 0.000099 0.000005 -0.000014 0.000041 0.002012 15 C -0.000325 -0.006401 -0.000202 -0.000943 0.007821 0.001338 16 H 0.000000 -0.000383 -0.000125 0.000012 -0.000059 0.001364 17 H -0.000052 -0.000009 -0.000045 0.000076 -0.001059 0.000501 18 H 0.000305 -0.001683 0.000024 -0.001082 -0.001003 -0.000911 19 O 0.000326 -0.000233 0.000033 -0.000793 0.001587 -0.001199 20 O -0.000295 0.000343 -0.000081 0.000454 0.000860 0.001629 21 H 0.000156 -0.000311 0.000022 -0.000097 -0.001805 0.001575 22 O -0.000196 -0.005943 0.000015 -0.000658 -0.003913 0.007177 23 O -0.000831 -0.000121 -0.000039 0.000236 0.007455 -0.011560 7 8 9 10 11 12 1 H 0.000580 -0.002424 0.002593 0.000659 0.001388 0.000051 2 C -0.002469 0.005155 0.002292 0.002242 0.003510 0.000646 3 H 0.000361 -0.000620 0.000534 -0.000211 0.000044 0.000017 4 H -0.000548 0.001593 -0.000976 0.000179 -0.000036 0.000040 5 C 0.008497 -0.002077 -0.011933 -0.006908 -0.002957 -0.000930 6 C 0.001753 -0.028051 0.007493 0.003475 0.009050 0.003186 7 H 0.017802 -0.027349 -0.003390 0.001433 0.003342 -0.001983 8 H -0.027349 0.056167 0.005331 -0.003304 0.003233 0.003988 9 C -0.003390 0.005331 -0.044641 -0.003023 0.012890 0.003919 10 H 0.001433 -0.003304 -0.003023 0.009685 -0.008086 -0.002614 11 C 0.003342 0.003233 0.012890 -0.008086 -0.001009 -0.006186 12 H -0.001983 0.003988 0.003919 -0.002614 -0.006186 -0.000480 13 H 0.001293 -0.004132 -0.000656 0.004664 0.004787 0.000445 14 H -0.000586 0.001051 -0.007282 -0.004028 0.004427 0.001714 15 C 0.002365 -0.008144 0.002138 0.001384 0.000516 -0.000042 16 H 0.000703 -0.001618 0.000026 0.000088 -0.000005 -0.000032 17 H -0.000148 0.000283 -0.000231 0.000009 0.000093 0.000036 18 H 0.000796 -0.001917 0.000398 0.000029 0.000007 -0.000033 19 O -0.000968 0.000800 -0.000107 -0.001397 0.000369 0.000142 20 O -0.000918 0.000952 0.000149 0.000264 -0.000252 -0.000019 21 H 0.000984 -0.001134 -0.000247 0.000291 -0.000359 -0.000157 22 O 0.003798 -0.005360 -0.011778 0.004214 -0.007534 0.001546 23 O -0.004570 0.004284 0.039794 0.003112 -0.014788 -0.006209 13 14 15 16 17 18 1 H -0.000110 0.000098 -0.000325 0.000000 -0.000052 0.000305 2 C -0.000760 0.000099 -0.006401 -0.000383 -0.000009 -0.001683 3 H -0.000042 0.000005 -0.000202 -0.000125 -0.000045 0.000024 4 H -0.000024 -0.000014 -0.000943 0.000012 0.000076 -0.001082 5 C 0.000829 0.000041 0.007821 -0.000059 -0.001059 -0.001003 6 C -0.003314 0.002012 0.001338 0.001364 0.000501 -0.000911 7 H 0.001293 -0.000586 0.002365 0.000703 -0.000148 0.000796 8 H -0.004132 0.001051 -0.008144 -0.001618 0.000283 -0.001917 9 C -0.000656 -0.007282 0.002138 0.000026 -0.000231 0.000398 10 H 0.004664 -0.004028 0.001384 0.000088 0.000009 0.000029 11 C 0.004787 0.004427 0.000516 -0.000005 0.000093 0.000007 12 H 0.000445 0.001714 -0.000042 -0.000032 0.000036 -0.000033 13 H -0.000851 -0.002637 -0.000005 0.000019 -0.000034 -0.000001 14 H -0.002637 0.004986 -0.000013 -0.000008 0.000009 0.000007 15 C -0.000005 -0.000013 0.000233 0.000397 -0.000009 0.002902 16 H 0.000019 -0.000008 0.000397 -0.000588 -0.000060 0.000430 17 H -0.000034 0.000009 -0.000009 -0.000060 0.000334 0.000057 18 H -0.000001 0.000007 0.002902 0.000430 0.000057 0.002284 19 O -0.000076 0.000112 -0.000012 0.000144 -0.000022 0.000657 20 O 0.000002 -0.000024 -0.001485 -0.000187 0.000182 -0.001154 21 H 0.000046 -0.000012 0.000393 0.000072 -0.000050 0.000186 22 O -0.001512 0.004078 0.000757 0.000013 0.000003 0.000385 23 O 0.002280 -0.003492 -0.001846 -0.000107 -0.000167 -0.000347 19 20 21 22 23 1 H 0.000326 -0.000295 0.000156 -0.000196 -0.000831 2 C -0.000233 0.000343 -0.000311 -0.005943 -0.000121 3 H 0.000033 -0.000081 0.000022 0.000015 -0.000039 4 H -0.000793 0.000454 -0.000097 -0.000658 0.000236 5 C 0.001587 0.000860 -0.001805 -0.003913 0.007455 6 C -0.001199 0.001629 0.001575 0.007177 -0.011560 7 H -0.000968 -0.000918 0.000984 0.003798 -0.004570 8 H 0.000800 0.000952 -0.001134 -0.005360 0.004284 9 C -0.000107 0.000149 -0.000247 -0.011778 0.039794 10 H -0.001397 0.000264 0.000291 0.004214 0.003112 11 C 0.000369 -0.000252 -0.000359 -0.007534 -0.014788 12 H 0.000142 -0.000019 -0.000157 0.001546 -0.006209 13 H -0.000076 0.000002 0.000046 -0.001512 0.002280 14 H 0.000112 -0.000024 -0.000012 0.004078 -0.003492 15 C -0.000012 -0.001485 0.000393 0.000757 -0.001846 16 H 0.000144 -0.000187 0.000072 0.000013 -0.000107 17 H -0.000022 0.000182 -0.000050 0.000003 -0.000167 18 H 0.000657 -0.001154 0.000186 0.000385 -0.000347 19 O 0.010093 -0.003299 -0.000479 -0.006607 0.007133 20 O -0.003299 0.017748 0.004120 0.000768 -0.003313 21 H -0.000479 0.004120 -0.007867 0.004075 -0.008698 22 O -0.006607 0.000768 0.004075 0.531408 -0.181661 23 O 0.007133 -0.003313 -0.008698 -0.181661 0.820417 Mulliken charges and spin densities: 1 2 1 H 0.324307 -0.000026 2 C -1.365468 -0.001739 3 H 0.311443 0.000101 4 H 0.174565 -0.000346 5 C 2.059089 -0.000037 6 C -0.411389 0.014529 7 H 0.314424 0.000778 8 H 0.462398 -0.003293 9 C 0.535514 -0.006705 10 H 0.272771 0.002157 11 C -1.229240 0.002443 12 H 0.249433 -0.002956 13 H 0.267014 0.000213 14 H 0.252395 0.000541 15 C -1.495088 0.000820 16 H 0.244253 0.000096 17 H 0.255036 -0.000303 18 H 0.262241 0.000336 19 O -0.612143 0.006205 20 O -0.466387 0.016446 21 H 0.259943 -0.009298 22 O -0.236330 0.333075 23 O -0.428781 0.646963 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.555153 -0.002010 5 C 2.059089 -0.000037 6 C 0.365433 0.012014 9 C 0.808285 -0.004548 11 C -0.460398 0.000242 15 C -0.733558 0.000949 19 O -0.612143 0.006205 20 O -0.206444 0.007147 22 O -0.236330 0.333075 23 O -0.428781 0.646963 Electronic spatial extent (au): = 1539.0037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9262 Y= -4.1128 Z= -0.8760 Tot= 4.3058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5715 YY= -62.3657 ZZ= -61.5532 XY= 0.0496 XZ= -0.5364 YZ= -1.4112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2586 YY= -0.5356 ZZ= 0.2769 XY= 0.0496 XZ= -0.5364 YZ= -1.4112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8698 YYY= 10.4150 ZZZ= 3.4592 XYY= 6.1100 XXY= -8.9367 XXZ= 1.1173 XZZ= 2.5204 YZZ= 3.6003 YYZ= -1.0627 XYZ= -0.7773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.0778 YYYY= -531.2549 ZZZZ= -293.7028 XXXY= -9.3181 XXXZ= -1.7987 YYYX= 6.6687 YYYZ= 3.2258 ZZZX= 1.8676 ZZZY= -4.2344 XXYY= -299.1738 XXZZ= -239.3970 YYZZ= -139.0732 XXYZ= -3.7752 YYXZ= -0.6493 ZZXY= 0.2844 N-N= 6.199586230172D+02 E-N=-2.497715896182D+03 KE= 5.340815853247D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05403 0.01928 0.01802 2 C(13) -0.00010 -0.10782 -0.03847 -0.03596 3 H(1) 0.00000 -0.00366 -0.00130 -0.00122 4 H(1) -0.00001 -0.04663 -0.01664 -0.01556 5 C(13) -0.00070 -0.78946 -0.28170 -0.26334 6 C(13) 0.00207 2.32560 0.82983 0.77574 7 H(1) -0.00020 -0.89575 -0.31963 -0.29879 8 H(1) -0.00046 -2.06182 -0.73571 -0.68775 9 C(13) -0.01071 -12.03809 -4.29549 -4.01547 10 H(1) -0.00023 -1.04518 -0.37295 -0.34863 11 C(13) 0.00629 7.07590 2.52486 2.36027 12 H(1) -0.00009 -0.41059 -0.14651 -0.13696 13 H(1) -0.00036 -1.62634 -0.58032 -0.54249 14 H(1) -0.00030 -1.34712 -0.48069 -0.44935 15 C(13) 0.00094 1.05750 0.37734 0.35274 16 H(1) -0.00003 -0.14870 -0.05306 -0.04960 17 H(1) -0.00002 -0.07932 -0.02830 -0.02646 18 H(1) 0.00006 0.28184 0.10057 0.09401 19 O(17) 0.00130 -0.79017 -0.28195 -0.26357 20 O(17) -0.00484 2.93459 1.04714 0.97887 21 H(1) -0.00177 -7.92774 -2.82881 -2.64441 22 O(17) 0.04421 -26.79944 -9.56271 -8.93933 23 O(17) 0.04033 -24.45079 -8.72465 -8.15591 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001142 0.000160 -0.001302 2 Atom 0.001593 0.000031 -0.001624 3 Atom 0.000390 0.000982 -0.001372 4 Atom 0.001397 -0.000404 -0.000994 5 Atom 0.004694 -0.001119 -0.003575 6 Atom 0.006496 -0.005888 -0.000608 7 Atom -0.001338 -0.001202 0.002539 8 Atom -0.001561 0.003075 -0.001514 9 Atom -0.006431 0.012999 -0.006568 10 Atom -0.006454 0.015387 -0.008933 11 Atom -0.000925 -0.002955 0.003880 12 Atom -0.005356 0.003488 0.001868 13 Atom -0.003135 0.005134 -0.001999 14 Atom 0.002138 0.003150 -0.005287 15 Atom 0.002492 -0.001378 -0.001115 16 Atom 0.000827 -0.000102 -0.000725 17 Atom 0.001601 -0.001192 -0.000409 18 Atom 0.001768 -0.000800 -0.000967 19 Atom 0.044498 -0.021512 -0.022986 20 Atom 0.083721 -0.042748 -0.040973 21 Atom 0.033520 -0.013947 -0.019573 22 Atom 1.695786 -0.785957 -0.909829 23 Atom 2.663907 -1.279644 -1.384262 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003486 -0.002494 -0.002344 2 Atom 0.002855 -0.000926 -0.000780 3 Atom 0.002066 -0.000291 -0.000397 4 Atom 0.001448 -0.000787 -0.000510 5 Atom 0.004279 0.001289 0.000606 6 Atom 0.004662 0.018470 0.003506 7 Atom 0.006278 0.007358 0.006030 8 Atom 0.002811 0.002091 0.003406 9 Atom 0.004379 0.000906 0.007466 10 Atom 0.004565 -0.000733 -0.003867 11 Atom -0.009030 -0.019249 0.010610 12 Atom -0.005053 -0.005039 0.007204 13 Atom -0.001044 -0.001091 0.003410 14 Atom -0.007823 -0.001075 0.001810 15 Atom 0.001389 0.002170 0.000410 16 Atom 0.001341 0.000853 0.000633 17 Atom 0.000971 0.001914 0.000559 18 Atom 0.000843 0.000459 0.000171 19 Atom 0.004313 0.003611 0.001930 20 Atom -0.012825 0.019287 -0.002963 21 Atom -0.011213 0.008450 -0.003434 22 Atom -0.466813 -0.153213 0.064605 23 Atom -0.723078 -0.226463 0.064159 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -1.619 -0.578 -0.540 -0.1272 0.6733 0.7283 1 H(1) Bbb -0.0028 -1.484 -0.530 -0.495 0.7259 -0.4372 0.5310 Bcc 0.0058 3.103 1.107 1.035 0.6759 0.5962 -0.4332 Baa -0.0022 -0.290 -0.103 -0.097 -0.5618 0.8030 0.1987 2 C(13) Bbb -0.0019 -0.251 -0.090 -0.084 0.2861 -0.0367 0.9575 Bcc 0.0040 0.541 0.193 0.180 0.7762 0.5948 -0.2091 Baa -0.0015 -0.778 -0.278 -0.259 -0.3742 0.4490 0.8114 3 H(1) Bbb -0.0014 -0.732 -0.261 -0.244 0.6616 -0.4838 0.5729 Bcc 0.0028 1.510 0.539 0.504 0.6498 0.7512 -0.1160 Baa -0.0013 -0.689 -0.246 -0.230 -0.1030 0.6160 0.7810 4 H(1) Bbb -0.0012 -0.621 -0.222 -0.207 -0.5305 0.6301 -0.5670 Bcc 0.0025 1.310 0.468 0.437 0.8414 0.4727 -0.2619 Baa -0.0038 -0.507 -0.181 -0.169 -0.1943 0.0902 0.9768 5 C(13) Bbb -0.0034 -0.453 -0.162 -0.151 -0.4406 0.8816 -0.1690 Bcc 0.0071 0.959 0.342 0.320 0.8764 0.4632 0.1315 Baa -0.0159 -2.130 -0.760 -0.710 -0.6401 0.0293 0.7678 6 C(13) Bbb -0.0071 -0.947 -0.338 -0.316 -0.1339 0.9797 -0.1490 Bcc 0.0229 3.077 1.098 1.026 0.7566 0.1982 0.6232 Baa -0.0078 -4.181 -1.492 -1.395 0.8103 -0.5182 -0.2735 7 H(1) Bbb -0.0055 -2.935 -1.047 -0.979 -0.2023 -0.6855 0.6994 Bcc 0.0133 7.116 2.539 2.374 0.5499 0.5114 0.6604 Baa -0.0037 -1.974 -0.704 -0.658 -0.5634 -0.1725 0.8080 8 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.7229 -0.5765 0.3809 Bcc 0.0064 3.415 1.218 1.139 0.4001 0.7987 0.4495 Baa -0.0092 -1.240 -0.442 -0.414 0.2608 -0.3530 0.8985 9 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 0.9463 -0.0907 -0.3103 Bcc 0.0164 2.199 0.785 0.733 0.1910 0.9312 0.3104 Baa -0.0095 -5.086 -1.815 -1.697 0.0109 0.1514 0.9884 10 H(1) Bbb -0.0074 -3.932 -1.403 -1.311 0.9809 -0.1936 0.0188 Bcc 0.0169 9.018 3.218 3.008 0.1942 0.9693 -0.1506 Baa -0.0179 -2.406 -0.858 -0.802 0.7433 -0.0254 0.6685 11 C(13) Bbb -0.0094 -1.257 -0.448 -0.419 0.2969 0.9079 -0.2957 Bcc 0.0273 3.662 1.307 1.222 -0.5994 0.4183 0.6824 Baa -0.0082 -4.374 -1.561 -1.459 0.9261 0.2052 0.3167 12 H(1) Bbb -0.0045 -2.421 -0.864 -0.807 -0.0894 -0.6960 0.7125 Bcc 0.0127 6.795 2.425 2.267 -0.3666 0.6881 0.6262 Baa -0.0040 -2.116 -0.755 -0.706 0.6899 -0.1833 0.7004 13 H(1) Bbb -0.0027 -1.456 -0.520 -0.486 0.7104 0.3573 -0.6063 Bcc 0.0067 3.572 1.275 1.192 -0.1391 0.9158 0.3767 Baa -0.0059 -3.125 -1.115 -1.042 -0.3398 -0.4600 0.8203 14 H(1) Bbb -0.0049 -2.609 -0.931 -0.870 0.6542 0.5111 0.5575 Bcc 0.0107 5.734 2.046 1.913 -0.6757 0.7261 0.1272 Baa -0.0022 -0.299 -0.107 -0.100 -0.4774 0.4024 0.7812 15 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 -0.0434 0.8771 -0.4783 Bcc 0.0039 0.523 0.187 0.175 0.8776 0.2622 0.4013 Baa -0.0011 -0.598 -0.213 -0.199 -0.0958 -0.4316 0.8970 16 H(1) Bbb -0.0011 -0.560 -0.200 -0.187 -0.6386 0.7179 0.2772 Bcc 0.0022 1.158 0.413 0.386 0.7636 0.5463 0.3444 Baa -0.0016 -0.839 -0.299 -0.280 -0.5551 0.2511 0.7930 17 H(1) Bbb -0.0015 -0.790 -0.282 -0.264 -0.0770 0.9338 -0.3495 Bcc 0.0031 1.629 0.581 0.543 0.8282 0.2551 0.4990 Baa -0.0011 -0.577 -0.206 -0.192 -0.1148 0.7454 -0.6567 18 H(1) Bbb -0.0010 -0.542 -0.194 -0.181 -0.3043 0.6029 0.7375 Bcc 0.0021 1.119 0.399 0.373 0.9456 0.2845 0.1575 Baa -0.0243 1.760 0.628 0.587 -0.0086 -0.5574 0.8302 19 O(17) Bbb -0.0207 1.495 0.534 0.499 -0.0855 0.8276 0.5548 Bcc 0.0450 -3.255 -1.161 -1.086 0.9963 0.0662 0.0548 Baa -0.0450 3.255 1.162 1.086 -0.0286 0.7337 0.6788 20 O(17) Bbb -0.0430 3.109 1.109 1.037 -0.1775 -0.6720 0.7189 Bcc 0.0880 -6.364 -2.271 -2.123 0.9837 -0.0999 0.1495 Baa -0.0214 -11.436 -4.081 -3.815 -0.0821 0.3113 0.9468 21 H(1) Bbb -0.0160 -8.548 -3.050 -2.851 0.2573 0.9244 -0.2816 Bcc 0.0375 19.985 7.131 6.666 0.9629 -0.2204 0.1559 Baa -0.9388 67.928 24.238 22.658 -0.0322 -0.4711 0.8815 22 O(17) Bbb -0.8517 61.628 21.990 20.557 0.1864 0.8636 0.4684 Bcc 1.7904 -129.555 -46.229 -43.215 0.9819 -0.1794 -0.0600 Baa -1.4268 103.245 36.840 34.439 0.1026 0.7755 -0.6230 23 O(17) Bbb -1.3786 99.752 35.594 33.274 0.1522 0.6066 0.7803 Bcc 2.8054 -202.997 -72.434 -67.712 0.9830 -0.1749 -0.0558 --------------------------------------------------------------------------------- 1\1\GINC-NODE216\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.8225960 487,-1.1434738196,-1.997546369\C,1.518506217,-1.3148037528,-1.17762829 37\H,1.4386049114,-2.3537353814,-0.8574291034\H,2.5261379082,-1.145144 894,-1.5530577897\C,1.2350428082,-0.3838457964,-0.0052230825\C,-0.1110 90802,-0.6793893328,0.6726578576\H,-0.2813676111,0.054408384,1.4612119 733\H,-0.0267659428,-1.6485702934,1.1684425015\C,-1.3479926009,-0.7459 607508,-0.2059963763\H,-1.1888083631,-1.3943269889,-1.0664004751\C,-2. 587186651,-1.1745457777,0.553862602\H,-2.7693542363,-0.5026294285,1.39 12601431\H,-2.4480120529,-2.1834240033,0.9402627485\H,-3.4596773944,-1 .1713754165,-0.097380631\C,2.3506253132,-0.4701112585,1.0309057767\H,2 .43679274,-1.4888418003,1.4103495071\H,2.1553209328,0.1979106476,1.867 2263025\H,3.298792443,-0.1865421869,0.576098106\O,1.236959952,0.905491 1478,-0.6312203088\O,1.0614026498,1.922572441,0.3430956581\H,0.1251172 654,2.1414952402,0.2289427282\O,-1.6152905561,0.5369671374,-0.86512520 05\O,-1.7817359789,1.5096788839,-0.0224042746\\Version=EM64L-G09RevD.0 1\State=2-A\HF=-537.1870107\S2=0.754717\S2-1=0.\S2A=0.750015\RMSD=4.75 8e-09\RMSF=6.578e-06\Dipole=-0.345162,-1.6178373,0.3650211\Quadrupole= 0.2031284,-0.3674881,0.1643597,-0.0470717,-0.4132527,1.0514755\PG=C01 [X(C6H13O4)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 5 days 20 hours 23 minutes 7.3 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 16:26:12 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-avtz-r01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.8225960487,-1.1434738196,-1.997546369 C,0,1.518506217,-1.3148037528,-1.1776282937 H,0,1.4386049114,-2.3537353814,-0.8574291034 H,0,2.5261379082,-1.145144894,-1.5530577897 C,0,1.2350428082,-0.3838457964,-0.0052230825 C,0,-0.111090802,-0.6793893328,0.6726578576 H,0,-0.2813676111,0.054408384,1.4612119733 H,0,-0.0267659428,-1.6485702934,1.1684425015 C,0,-1.3479926009,-0.7459607508,-0.2059963763 H,0,-1.1888083631,-1.3943269889,-1.0664004751 C,0,-2.587186651,-1.1745457777,0.553862602 H,0,-2.7693542363,-0.5026294285,1.3912601431 H,0,-2.4480120529,-2.1834240033,0.9402627485 H,0,-3.4596773944,-1.1713754165,-0.097380631 C,0,2.3506253132,-0.4701112585,1.0309057767 H,0,2.43679274,-1.4888418003,1.4103495071 H,0,2.1553209328,0.1979106476,1.8672263025 H,0,3.298792443,-0.1865421869,0.576098106 O,0,1.236959952,0.9054911478,-0.6312203088 O,0,1.0614026498,1.922572441,0.3430956581 H,0,0.1251172654,2.1414952402,0.2289427282 O,0,-1.6152905561,0.5369671374,-0.8651252005 O,0,-1.7817359789,1.5096788839,-0.0224042746 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5237 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5359 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.525 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4333 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5187 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.089 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5155 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.4669 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.089 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.088 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4194 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9683 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.2977 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.921 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8983 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.3659 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.523 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.0395 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0198 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.6496 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.6186 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.3169 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.2931 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.5334 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.2834 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.0573 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.669 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.8342 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.3193 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.704 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 106.6601 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.3551 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.8476 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 111.7181 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.3213 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 101.0884 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 108.8828 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.356 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.592 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.765 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.667 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.9119 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4981 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.3077 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8675 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.7792 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6803 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6463 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5047 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 110.1597 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.5771 calculate D2E/DX2 analytically ! ! A39 A(9,22,23) 112.7761 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 66.8556 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -170.494 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -53.0252 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -54.0302 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 68.6202 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -173.9109 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -173.5554 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -50.9051 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 66.5638 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -176.6709 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 68.3654 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -52.195 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 59.9381 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -55.0255 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -175.586 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -62.2687 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -177.2324 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 62.2072 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.9188 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.6461 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 59.7753 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 64.667 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -55.7681 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.6389 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -172.3789 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 67.186 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -52.6848 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -176.6052 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 62.7377 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -58.8971 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 49.7377 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 174.4443 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) -62.4732 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 174.389 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -60.9044 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) 62.1781 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -71.3451 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 53.3615 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) 176.444 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 56.984 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -62.6478 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 177.6744 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -177.7472 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 62.621 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -57.0568 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -67.6617 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) 172.7065 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 53.0287 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,23) -58.5154 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,23) -177.037 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,23) 66.7918 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -101.5682 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.822596 -1.143474 -1.997546 2 6 0 1.518506 -1.314804 -1.177628 3 1 0 1.438605 -2.353735 -0.857429 4 1 0 2.526138 -1.145145 -1.553058 5 6 0 1.235043 -0.383846 -0.005223 6 6 0 -0.111091 -0.679389 0.672658 7 1 0 -0.281368 0.054408 1.461212 8 1 0 -0.026766 -1.648570 1.168443 9 6 0 -1.347993 -0.745961 -0.205996 10 1 0 -1.188808 -1.394327 -1.066400 11 6 0 -2.587187 -1.174546 0.553863 12 1 0 -2.769354 -0.502629 1.391260 13 1 0 -2.448012 -2.183424 0.940263 14 1 0 -3.459677 -1.171375 -0.097381 15 6 0 2.350625 -0.470111 1.030906 16 1 0 2.436793 -1.488842 1.410350 17 1 0 2.155321 0.197911 1.867226 18 1 0 3.298792 -0.186542 0.576098 19 8 0 1.236960 0.905491 -0.631220 20 8 0 1.061403 1.922572 0.343096 21 1 0 0.125117 2.141495 0.228943 22 8 0 -1.615291 0.536967 -0.865125 23 8 0 -1.781736 1.509679 -0.022404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088995 0.000000 3 H 1.773152 1.090087 0.000000 4 H 1.760576 1.088601 1.768423 0.000000 5 C 2.171750 1.523669 2.155959 2.154599 0.000000 6 C 2.866555 2.546153 2.747027 3.482200 1.535885 7 H 3.823175 3.475308 3.759463 4.290319 2.154530 8 H 3.316628 2.829013 2.597831 3.765278 2.137564 9 C 2.842380 3.079686 3.282443 4.121020 2.616010 10 H 2.230629 2.710765 2.804895 3.754964 2.832353 11 C 4.258788 4.458077 4.425972 5.530467 3.942996 12 H 4.979638 5.064046 5.117628 6.092953 4.242578 13 H 4.517643 4.579654 4.285615 5.660109 4.206818 14 H 4.685005 5.096059 5.095961 6.160330 4.761207 15 C 3.458296 2.506701 2.818799 2.676442 1.524969 16 H 3.786643 2.751576 2.624355 2.984609 2.160802 17 H 4.302550 3.459043 3.801095 3.693189 2.165968 18 H 3.697420 2.741888 3.195626 2.459516 2.153120 19 O 2.497359 2.303810 3.273284 2.591693 1.433271 20 O 3.864748 3.605849 4.457617 3.892523 2.339026 21 H 4.029237 3.983212 4.807552 4.443245 2.768414 22 O 3.170103 3.653409 4.205056 4.522630 3.116365 23 O 4.209864 4.494869 5.098415 5.286659 3.561837 6 7 8 9 10 6 C 0.000000 7 H 1.090537 0.000000 8 H 1.091890 1.746617 0.000000 9 C 1.518681 2.134915 2.109366 0.000000 10 H 2.167241 3.051411 2.531700 1.089043 0.000000 11 C 2.527913 2.765938 2.675474 1.515478 2.151515 12 H 2.759347 2.550541 2.980708 2.151908 3.055052 13 H 2.791941 3.158105 2.490094 2.142488 2.496991 14 H 3.471029 3.746119 3.689838 2.156847 2.479023 15 C 2.496434 2.718027 2.657004 3.909705 4.216688 16 H 2.773286 3.126116 2.480555 4.181991 4.391834 17 H 2.708001 2.474448 2.942668 4.178798 4.724890 18 H 3.446669 3.695812 3.680725 4.745233 4.929007 19 O 2.455440 2.721752 3.370314 3.096787 3.370890 20 O 2.872900 2.557978 3.823398 3.636998 4.248759 21 H 2.865321 2.457570 3.907726 3.270570 3.988277 22 O 2.471218 2.724712 3.381624 1.466903 1.988038 23 O 2.840103 2.563208 3.804284 2.304289 3.142410 11 12 13 14 15 11 C 0.000000 12 H 1.088986 0.000000 13 H 1.089270 1.769669 0.000000 14 H 1.088746 1.771953 1.767601 0.000000 15 C 5.010567 5.132748 5.096134 5.960237 0.000000 16 H 5.106145 5.298768 4.956283 6.094456 1.090511 17 H 5.108810 4.996972 5.265044 6.104329 1.088039 18 H 5.968366 6.130808 6.094745 6.862972 1.089166 19 O 4.511660 4.703593 5.058653 5.163019 2.428002 20 O 4.790487 4.653488 5.434318 5.496062 2.803589 21 H 4.296312 4.089052 5.082509 4.892070 3.523708 22 O 2.426393 2.739325 3.369478 2.628617 4.509726 23 O 2.861101 2.650136 3.874230 3.163726 4.701642 16 17 18 19 20 16 H 0.000000 17 H 1.770056 0.000000 18 H 1.770594 1.767015 0.000000 19 O 3.367556 2.754323 2.627034 0.000000 20 O 3.829945 2.548350 3.083597 1.419354 0.000000 21 H 4.463061 3.253186 3.951264 1.871839 0.968291 22 O 5.069622 4.668856 5.171924 2.885456 3.247212 23 O 5.370279 4.559809 5.389540 3.138188 2.896120 21 22 23 21 H 0.000000 22 O 2.607780 0.000000 23 O 2.024465 1.297710 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.780192 -1.119240 2.015271 2 6 0 -1.483114 -1.313074 1.206420 3 1 0 -1.391846 -2.355517 0.901015 4 1 0 -2.488632 -1.152222 1.591275 5 6 0 -1.227040 -0.396149 0.016780 6 6 0 0.115202 -0.682606 -0.672620 7 1 0 0.265492 0.041436 -1.474148 8 1 0 0.039194 -1.660360 -1.152666 9 6 0 1.363179 -0.717937 0.192075 10 1 0 1.223578 -1.355309 1.064017 11 6 0 2.599476 -1.140197 -0.575998 12 1 0 2.761983 -0.478598 -1.425568 13 1 0 2.470491 -2.156759 -0.945424 14 1 0 3.479418 -1.114521 0.064636 15 6 0 -2.353341 -0.514280 -1.004504 16 1 0 -2.429103 -1.539823 -1.367460 17 1 0 -2.177630 0.143631 -1.853096 18 1 0 -3.300132 -0.237475 -0.542718 19 8 0 -1.240395 0.902438 0.623210 20 8 0 -1.091136 1.906940 -0.368387 21 1 0 -0.156865 2.141035 -0.268765 22 8 0 1.619474 0.578624 0.828507 23 8 0 1.761815 1.540645 -0.030741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8549516 1.0369864 0.8411500 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 619.9750020351 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 619.9586230172 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.187010694 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11094527D+03 **** Warning!!: The largest beta MO coefficient is 0.11584153D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.68D+01 1.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.19D+01 4.72D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.10D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.51D-02 1.54D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.83D-04 1.04D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.98D-06 9.17D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.78D-08 1.01D-05. 50 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.23D-10 1.26D-06. 3 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.32D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.71D-14 1.03D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 5.29D-15 4.17D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.94D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 544 with 72 vectors. Isotropic polarizability for W= 0.000000 93.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38392 -19.32941 -19.30549 -19.29791 -10.36647 Alpha occ. eigenvalues -- -10.35649 -10.30058 -10.29699 -10.28601 -10.27593 Alpha occ. eigenvalues -- -1.31870 -1.22947 -1.02052 -0.99482 -0.90422 Alpha occ. eigenvalues -- -0.86576 -0.80790 -0.80039 -0.71246 -0.67386 Alpha occ. eigenvalues -- -0.62874 -0.62781 -0.60596 -0.58737 -0.57240 Alpha occ. eigenvalues -- -0.56172 -0.53534 -0.51948 -0.50063 -0.49624 Alpha occ. eigenvalues -- -0.48475 -0.47878 -0.47116 -0.47064 -0.45543 Alpha occ. eigenvalues -- -0.43155 -0.42242 -0.38469 -0.37560 -0.37227 Alpha occ. eigenvalues -- -0.34585 Alpha virt. eigenvalues -- 0.02447 0.03402 0.03428 0.04256 0.05044 Alpha virt. eigenvalues -- 0.05247 0.05807 0.05926 0.06616 0.07414 Alpha virt. eigenvalues -- 0.07578 0.07935 0.09558 0.10214 0.10630 Alpha virt. eigenvalues -- 0.10677 0.10961 0.11250 0.11501 0.11863 Alpha virt. eigenvalues -- 0.12799 0.13122 0.13472 0.14082 0.14544 Alpha virt. eigenvalues -- 0.14668 0.14862 0.15098 0.15445 0.16122 Alpha virt. eigenvalues -- 0.16641 0.17099 0.17363 0.17753 0.18688 Alpha virt. eigenvalues -- 0.18785 0.19098 0.19642 0.20776 0.21093 Alpha virt. eigenvalues -- 0.21337 0.22006 0.22497 0.23282 0.23493 Alpha virt. eigenvalues -- 0.23831 0.24089 0.24441 0.24908 0.24936 Alpha virt. eigenvalues -- 0.25813 0.26217 0.26975 0.27423 0.27998 Alpha virt. eigenvalues -- 0.28294 0.28845 0.29146 0.29277 0.29889 Alpha virt. eigenvalues -- 0.30475 0.30552 0.30863 0.31420 0.31833 Alpha virt. eigenvalues -- 0.32500 0.32873 0.33736 0.33798 0.34424 Alpha virt. eigenvalues -- 0.34594 0.35101 0.35532 0.36302 0.36382 Alpha virt. eigenvalues -- 0.37286 0.37392 0.37785 0.37986 0.38395 Alpha virt. eigenvalues -- 0.39165 0.39419 0.39830 0.40045 0.40523 Alpha virt. eigenvalues -- 0.41078 0.41371 0.42060 0.42917 0.43599 Alpha virt. eigenvalues -- 0.43684 0.43939 0.44567 0.44871 0.45028 Alpha virt. eigenvalues -- 0.45353 0.45983 0.46289 0.46786 0.46916 Alpha virt. eigenvalues -- 0.47210 0.47938 0.48184 0.49630 0.49684 Alpha virt. eigenvalues -- 0.49742 0.50208 0.50737 0.51183 0.51480 Alpha virt. eigenvalues -- 0.51882 0.52802 0.53354 0.53471 0.53602 Alpha virt. eigenvalues -- 0.53724 0.54710 0.55305 0.56033 0.56795 Alpha virt. eigenvalues -- 0.57123 0.57960 0.58240 0.58756 0.59172 Alpha virt. eigenvalues -- 0.59621 0.60466 0.60681 0.61184 0.61811 Alpha virt. eigenvalues -- 0.62503 0.62908 0.63294 0.63689 0.64376 Alpha virt. eigenvalues -- 0.64917 0.65924 0.66287 0.67217 0.67748 Alpha virt. eigenvalues -- 0.68991 0.69026 0.69606 0.70463 0.71014 Alpha virt. eigenvalues -- 0.71702 0.72988 0.73731 0.74172 0.74696 Alpha virt. eigenvalues -- 0.75294 0.75436 0.76743 0.77277 0.77983 Alpha virt. eigenvalues -- 0.78563 0.78707 0.79385 0.80188 0.80278 Alpha virt. eigenvalues -- 0.80712 0.81902 0.82225 0.82824 0.83231 Alpha virt. eigenvalues -- 0.83481 0.84834 0.85517 0.85696 0.85897 Alpha virt. eigenvalues -- 0.86860 0.87834 0.88366 0.88859 0.89144 Alpha virt. eigenvalues -- 0.89631 0.90028 0.90665 0.91459 0.91828 Alpha virt. eigenvalues -- 0.92189 0.92929 0.93316 0.93546 0.94703 Alpha virt. eigenvalues -- 0.95147 0.95869 0.96108 0.96413 0.96992 Alpha virt. eigenvalues -- 0.97860 0.98348 0.99092 0.99548 1.00479 Alpha virt. eigenvalues -- 1.00737 1.00775 1.01703 1.02341 1.03007 Alpha virt. eigenvalues -- 1.04348 1.04529 1.05577 1.06049 1.06519 Alpha virt. eigenvalues -- 1.06735 1.07107 1.07706 1.09052 1.09927 Alpha virt. eigenvalues -- 1.10106 1.10548 1.11373 1.11683 1.12217 Alpha virt. eigenvalues -- 1.12821 1.13768 1.13972 1.14311 1.14495 Alpha virt. eigenvalues -- 1.15746 1.16392 1.16665 1.17313 1.17766 Alpha virt. eigenvalues -- 1.17923 1.18858 1.19658 1.20296 1.21715 Alpha virt. eigenvalues -- 1.22108 1.22477 1.23411 1.24353 1.24970 Alpha virt. eigenvalues -- 1.25371 1.25781 1.26933 1.27537 1.28208 Alpha virt. eigenvalues -- 1.29136 1.29983 1.31094 1.31790 1.31952 Alpha virt. eigenvalues -- 1.32441 1.33125 1.34088 1.34741 1.35424 Alpha virt. eigenvalues -- 1.36443 1.36685 1.37649 1.38070 1.38563 Alpha virt. eigenvalues -- 1.39368 1.40216 1.41669 1.42049 1.43272 Alpha virt. eigenvalues -- 1.43877 1.44123 1.45069 1.45925 1.46023 Alpha virt. eigenvalues -- 1.46380 1.47148 1.48175 1.49463 1.50206 Alpha virt. eigenvalues -- 1.50511 1.50980 1.51758 1.53187 1.53390 Alpha virt. eigenvalues -- 1.54341 1.54729 1.55741 1.56107 1.57020 Alpha virt. eigenvalues -- 1.57694 1.58208 1.58577 1.59553 1.59968 Alpha virt. eigenvalues -- 1.60493 1.60875 1.61822 1.62562 1.62842 Alpha virt. eigenvalues -- 1.63528 1.64011 1.64370 1.64497 1.65437 Alpha virt. eigenvalues -- 1.65943 1.66933 1.68128 1.68617 1.69113 Alpha virt. eigenvalues -- 1.69699 1.69967 1.70642 1.71343 1.71759 Alpha virt. eigenvalues -- 1.72783 1.73926 1.74960 1.75154 1.76334 Alpha virt. eigenvalues -- 1.76684 1.76967 1.78503 1.78894 1.79645 Alpha virt. eigenvalues -- 1.80451 1.81255 1.82321 1.83062 1.83758 Alpha virt. eigenvalues -- 1.84224 1.84657 1.85677 1.86049 1.86878 Alpha virt. eigenvalues -- 1.87282 1.88243 1.88824 1.89564 1.90405 Alpha virt. eigenvalues -- 1.91287 1.93563 1.93764 1.94660 1.95550 Alpha virt. eigenvalues -- 1.96398 1.97249 1.97827 1.98523 1.99088 Alpha virt. eigenvalues -- 1.99684 2.00866 2.01461 2.03060 2.03675 Alpha virt. eigenvalues -- 2.04757 2.05486 2.06494 2.07528 2.08889 Alpha virt. eigenvalues -- 2.09094 2.09499 2.10661 2.11887 2.12309 Alpha virt. eigenvalues -- 2.12917 2.14070 2.14795 2.16153 2.16955 Alpha virt. eigenvalues -- 2.17386 2.18511 2.19319 2.19741 2.21176 Alpha virt. eigenvalues -- 2.21885 2.23168 2.23580 2.23870 2.24536 Alpha virt. eigenvalues -- 2.24963 2.25896 2.26726 2.28871 2.30492 Alpha virt. eigenvalues -- 2.31285 2.32829 2.32921 2.33939 2.34831 Alpha virt. eigenvalues -- 2.36250 2.37826 2.38056 2.38815 2.39708 Alpha virt. eigenvalues -- 2.42054 2.43572 2.44991 2.45566 2.45658 Alpha virt. eigenvalues -- 2.47449 2.48735 2.50167 2.51269 2.53930 Alpha virt. eigenvalues -- 2.55605 2.57023 2.57493 2.58113 2.59493 Alpha virt. eigenvalues -- 2.61016 2.61979 2.63310 2.64507 2.66021 Alpha virt. eigenvalues -- 2.69087 2.70171 2.71045 2.71903 2.72958 Alpha virt. eigenvalues -- 2.73953 2.76377 2.76950 2.78146 2.81318 Alpha virt. eigenvalues -- 2.83286 2.85428 2.86477 2.90162 2.90998 Alpha virt. eigenvalues -- 2.92885 2.93233 2.94916 2.96899 2.98173 Alpha virt. eigenvalues -- 3.00806 3.02632 3.03185 3.05541 3.07059 Alpha virt. eigenvalues -- 3.09289 3.10627 3.11438 3.13393 3.16628 Alpha virt. eigenvalues -- 3.18738 3.19702 3.21912 3.23790 3.24803 Alpha virt. eigenvalues -- 3.26187 3.26711 3.29692 3.30328 3.31766 Alpha virt. eigenvalues -- 3.33707 3.35662 3.36111 3.37598 3.38978 Alpha virt. eigenvalues -- 3.39462 3.40602 3.42270 3.43462 3.44312 Alpha virt. eigenvalues -- 3.46043 3.46855 3.48515 3.48972 3.49983 Alpha virt. eigenvalues -- 3.50929 3.52512 3.52957 3.54861 3.55157 Alpha virt. eigenvalues -- 3.56929 3.57521 3.58015 3.59732 3.60653 Alpha virt. eigenvalues -- 3.61450 3.62485 3.63226 3.64310 3.64798 Alpha virt. eigenvalues -- 3.65631 3.67195 3.68413 3.68932 3.69544 Alpha virt. eigenvalues -- 3.71612 3.71973 3.73442 3.74365 3.75483 Alpha virt. eigenvalues -- 3.76285 3.77047 3.78849 3.80067 3.81343 Alpha virt. eigenvalues -- 3.83153 3.84315 3.85445 3.86087 3.87560 Alpha virt. eigenvalues -- 3.88849 3.89108 3.90050 3.91403 3.92744 Alpha virt. eigenvalues -- 3.93610 3.94428 3.95518 3.96326 3.97576 Alpha virt. eigenvalues -- 3.98227 3.99745 4.00125 4.00780 4.03354 Alpha virt. eigenvalues -- 4.03854 4.04782 4.05368 4.07301 4.07431 Alpha virt. eigenvalues -- 4.08472 4.09518 4.10603 4.11456 4.12073 Alpha virt. eigenvalues -- 4.13797 4.15145 4.17103 4.18429 4.19215 Alpha virt. eigenvalues -- 4.19619 4.21726 4.23498 4.24686 4.25037 Alpha virt. eigenvalues -- 4.25992 4.26990 4.29449 4.31776 4.33510 Alpha virt. eigenvalues -- 4.34433 4.35304 4.37093 4.39001 4.40818 Alpha virt. eigenvalues -- 4.41764 4.43965 4.44222 4.45348 4.48206 Alpha virt. eigenvalues -- 4.48573 4.50091 4.51795 4.52612 4.53610 Alpha virt. eigenvalues -- 4.55048 4.56165 4.57697 4.57936 4.59639 Alpha virt. eigenvalues -- 4.61400 4.61802 4.62455 4.63308 4.63955 Alpha virt. eigenvalues -- 4.65492 4.67073 4.68920 4.70582 4.71476 Alpha virt. eigenvalues -- 4.72559 4.73443 4.74661 4.76830 4.78945 Alpha virt. eigenvalues -- 4.80479 4.81390 4.82196 4.83814 4.85630 Alpha virt. eigenvalues -- 4.86460 4.86878 4.88158 4.89372 4.91696 Alpha virt. eigenvalues -- 4.92720 4.93212 4.96520 4.97553 5.00646 Alpha virt. eigenvalues -- 5.02254 5.03162 5.05158 5.05673 5.07888 Alpha virt. eigenvalues -- 5.09882 5.11028 5.12182 5.13176 5.13534 Alpha virt. eigenvalues -- 5.15675 5.16421 5.16759 5.18136 5.19716 Alpha virt. eigenvalues -- 5.20563 5.22484 5.23053 5.24068 5.26321 Alpha virt. eigenvalues -- 5.26999 5.28762 5.29278 5.30634 5.32972 Alpha virt. eigenvalues -- 5.34406 5.35425 5.35773 5.38074 5.39738 Alpha virt. eigenvalues -- 5.43163 5.44079 5.44991 5.47777 5.48223 Alpha virt. eigenvalues -- 5.50882 5.52126 5.54654 5.56161 5.60063 Alpha virt. eigenvalues -- 5.62115 5.63083 5.64430 5.66534 5.68061 Alpha virt. eigenvalues -- 5.69387 5.70729 5.74493 5.82066 5.85693 Alpha virt. eigenvalues -- 5.87402 5.88023 5.90530 5.91136 5.92970 Alpha virt. eigenvalues -- 5.93834 5.95469 5.98500 5.99242 6.02618 Alpha virt. eigenvalues -- 6.04266 6.05545 6.09749 6.11815 6.14014 Alpha virt. eigenvalues -- 6.15774 6.21251 6.26176 6.30309 6.30978 Alpha virt. eigenvalues -- 6.35503 6.38334 6.44293 6.45738 6.47523 Alpha virt. eigenvalues -- 6.51743 6.52731 6.53259 6.58486 6.59598 Alpha virt. eigenvalues -- 6.60336 6.63038 6.64568 6.66815 6.68423 Alpha virt. eigenvalues -- 6.69578 6.71889 6.73962 6.75675 6.79949 Alpha virt. eigenvalues -- 6.80560 6.81749 6.88014 6.88117 6.90442 Alpha virt. eigenvalues -- 6.93833 6.99183 7.00828 7.04295 7.05355 Alpha virt. eigenvalues -- 7.06515 7.08073 7.08397 7.15376 7.17961 Alpha virt. eigenvalues -- 7.20040 7.23148 7.26004 7.27887 7.32525 Alpha virt. eigenvalues -- 7.39097 7.41951 7.45843 7.50856 7.54902 Alpha virt. eigenvalues -- 7.71345 7.81024 7.82058 7.89502 8.00485 Alpha virt. eigenvalues -- 8.31719 8.37982 8.47128 13.88927 15.64213 Alpha virt. eigenvalues -- 15.74792 16.10600 17.50780 17.81767 17.93876 Alpha virt. eigenvalues -- 18.21787 18.62947 19.80069 Beta occ. eigenvalues -- -19.37402 -19.31384 -19.30531 -19.29750 -10.36682 Beta occ. eigenvalues -- -10.35651 -10.30037 -10.29671 -10.28601 -10.27591 Beta occ. eigenvalues -- -1.29015 -1.22870 -1.01808 -0.97100 -0.89631 Beta occ. eigenvalues -- -0.85803 -0.80699 -0.80001 -0.70377 -0.67166 Beta occ. eigenvalues -- -0.62443 -0.61105 -0.59371 -0.56934 -0.56355 Beta occ. eigenvalues -- -0.54820 -0.52937 -0.51235 -0.49912 -0.48501 Beta occ. eigenvalues -- -0.47967 -0.47784 -0.47041 -0.45943 -0.45372 Beta occ. eigenvalues -- -0.42683 -0.42096 -0.37460 -0.35752 -0.35245 Beta virt. eigenvalues -- -0.04688 0.02456 0.03423 0.03431 0.04274 Beta virt. eigenvalues -- 0.05064 0.05252 0.05832 0.05936 0.06607 Beta virt. eigenvalues -- 0.07441 0.07583 0.07952 0.09578 0.10276 Beta virt. eigenvalues -- 0.10644 0.10726 0.10973 0.11274 0.11532 Beta virt. eigenvalues -- 0.11907 0.12809 0.13199 0.13516 0.14134 Beta virt. eigenvalues -- 0.14614 0.14681 0.14912 0.15120 0.15505 Beta virt. eigenvalues -- 0.16209 0.16704 0.17298 0.17412 0.17964 Beta virt. eigenvalues -- 0.18757 0.18813 0.19152 0.19665 0.20813 Beta virt. eigenvalues -- 0.21143 0.21367 0.22154 0.22615 0.23381 Beta virt. eigenvalues -- 0.23684 0.23970 0.24143 0.24779 0.24947 Beta virt. eigenvalues -- 0.25135 0.25854 0.26280 0.27022 0.27626 Beta virt. eigenvalues -- 0.28038 0.28449 0.28885 0.29254 0.29553 Beta virt. eigenvalues -- 0.29973 0.30509 0.30677 0.30927 0.31472 Beta virt. eigenvalues -- 0.31956 0.32542 0.32904 0.33761 0.33842 Beta virt. eigenvalues -- 0.34464 0.34623 0.35124 0.35587 0.36325 Beta virt. eigenvalues -- 0.36413 0.37311 0.37423 0.37840 0.38039 Beta virt. eigenvalues -- 0.38464 0.39170 0.39440 0.39924 0.40054 Beta virt. eigenvalues -- 0.40530 0.41111 0.41388 0.42082 0.42941 Beta virt. eigenvalues -- 0.43634 0.43738 0.43975 0.44611 0.44900 Beta virt. eigenvalues -- 0.45086 0.45417 0.46023 0.46314 0.46806 Beta virt. eigenvalues -- 0.46963 0.47259 0.47977 0.48204 0.49648 Beta virt. eigenvalues -- 0.49722 0.49772 0.50250 0.50744 0.51239 Beta virt. eigenvalues -- 0.51494 0.51904 0.52834 0.53406 0.53500 Beta virt. eigenvalues -- 0.53616 0.53763 0.54726 0.55339 0.56065 Beta virt. eigenvalues -- 0.56817 0.57181 0.57997 0.58256 0.58802 Beta virt. eigenvalues -- 0.59199 0.59657 0.60514 0.60715 0.61254 Beta virt. eigenvalues -- 0.61854 0.62525 0.62943 0.63392 0.63719 Beta virt. eigenvalues -- 0.64452 0.65017 0.65973 0.66335 0.67290 Beta virt. eigenvalues -- 0.67768 0.69017 0.69101 0.69676 0.70508 Beta virt. eigenvalues -- 0.71039 0.71738 0.73005 0.73756 0.74212 Beta virt. eigenvalues -- 0.74712 0.75387 0.75472 0.76791 0.77334 Beta virt. eigenvalues -- 0.78019 0.78598 0.78748 0.79413 0.80208 Beta virt. eigenvalues -- 0.80321 0.80771 0.81958 0.82270 0.82861 Beta virt. eigenvalues -- 0.83268 0.83502 0.84893 0.85543 0.85718 Beta virt. eigenvalues -- 0.85957 0.86924 0.87899 0.88438 0.88919 Beta virt. eigenvalues -- 0.89292 0.89705 0.90087 0.90766 0.91495 Beta virt. eigenvalues -- 0.91920 0.92248 0.92984 0.93383 0.93623 Beta virt. eigenvalues -- 0.94791 0.95171 0.95909 0.96153 0.96583 Beta virt. eigenvalues -- 0.97148 0.97924 0.98436 0.99189 0.99644 Beta virt. eigenvalues -- 1.00553 1.00779 1.00942 1.01747 1.02364 Beta virt. eigenvalues -- 1.03072 1.04439 1.04560 1.05704 1.06088 Beta virt. eigenvalues -- 1.06711 1.06872 1.07240 1.07822 1.09121 Beta virt. eigenvalues -- 1.10055 1.10164 1.10619 1.11485 1.11727 Beta virt. eigenvalues -- 1.12248 1.12838 1.13784 1.13990 1.14356 Beta virt. eigenvalues -- 1.14494 1.15792 1.16459 1.16714 1.17477 Beta virt. eigenvalues -- 1.17825 1.17944 1.18869 1.19688 1.20382 Beta virt. eigenvalues -- 1.21798 1.22165 1.22541 1.23439 1.24371 Beta virt. eigenvalues -- 1.25002 1.25408 1.25804 1.26985 1.27604 Beta virt. eigenvalues -- 1.28264 1.29284 1.30041 1.31196 1.31804 Beta virt. eigenvalues -- 1.32002 1.32494 1.33199 1.34157 1.34788 Beta virt. eigenvalues -- 1.35641 1.36564 1.36767 1.37673 1.38145 Beta virt. eigenvalues -- 1.38641 1.39431 1.40360 1.41734 1.42122 Beta virt. eigenvalues -- 1.43298 1.43943 1.44161 1.45140 1.46038 Beta virt. eigenvalues -- 1.46118 1.46553 1.47197 1.48242 1.49617 Beta virt. eigenvalues -- 1.50329 1.50545 1.51044 1.51794 1.53249 Beta virt. eigenvalues -- 1.53485 1.54422 1.54784 1.55778 1.56145 Beta virt. eigenvalues -- 1.57077 1.57787 1.58234 1.58593 1.59616 Beta virt. eigenvalues -- 1.60011 1.60543 1.60926 1.61864 1.62624 Beta virt. eigenvalues -- 1.62879 1.63571 1.64039 1.64425 1.64554 Beta virt. eigenvalues -- 1.65476 1.66084 1.66964 1.68151 1.68686 Beta virt. eigenvalues -- 1.69159 1.69751 1.70014 1.70674 1.71415 Beta virt. eigenvalues -- 1.71834 1.72816 1.74011 1.75053 1.75177 Beta virt. eigenvalues -- 1.76497 1.76763 1.77083 1.78532 1.78960 Beta virt. eigenvalues -- 1.79736 1.80556 1.81341 1.82379 1.83100 Beta virt. eigenvalues -- 1.83975 1.84355 1.84698 1.85764 1.86187 Beta virt. eigenvalues -- 1.86954 1.87435 1.88303 1.88925 1.89694 Beta virt. eigenvalues -- 1.90540 1.91378 1.93656 1.93856 1.94814 Beta virt. eigenvalues -- 1.95669 1.96527 1.97326 1.97940 1.98695 Beta virt. eigenvalues -- 1.99188 1.99733 2.01022 2.01531 2.03162 Beta virt. eigenvalues -- 2.03916 2.04881 2.05590 2.06642 2.07598 Beta virt. eigenvalues -- 2.09054 2.09221 2.09727 2.10736 2.12006 Beta virt. eigenvalues -- 2.12483 2.12946 2.14205 2.14993 2.16379 Beta virt. eigenvalues -- 2.17096 2.17712 2.18619 2.19464 2.19885 Beta virt. eigenvalues -- 2.21263 2.22017 2.23406 2.23842 2.24077 Beta virt. eigenvalues -- 2.25068 2.25521 2.25944 2.26997 2.29093 Beta virt. eigenvalues -- 2.30890 2.31494 2.32917 2.33199 2.34340 Beta virt. eigenvalues -- 2.35052 2.36663 2.38162 2.38360 2.38957 Beta virt. eigenvalues -- 2.39991 2.42218 2.43784 2.45065 2.45815 Beta virt. eigenvalues -- 2.46049 2.47639 2.48938 2.50527 2.51764 Beta virt. eigenvalues -- 2.54024 2.55741 2.57208 2.57744 2.58363 Beta virt. eigenvalues -- 2.59805 2.61243 2.62147 2.63440 2.64967 Beta virt. eigenvalues -- 2.66307 2.69486 2.70576 2.71411 2.72291 Beta virt. eigenvalues -- 2.73382 2.74057 2.76614 2.77272 2.78584 Beta virt. eigenvalues -- 2.81691 2.83515 2.85631 2.86657 2.90602 Beta virt. eigenvalues -- 2.91244 2.93142 2.93649 2.95186 2.97138 Beta virt. eigenvalues -- 2.98345 3.01063 3.02820 3.03382 3.05790 Beta virt. eigenvalues -- 3.07267 3.09439 3.11097 3.11632 3.13621 Beta virt. eigenvalues -- 3.16694 3.18850 3.19775 3.22049 3.23932 Beta virt. eigenvalues -- 3.24978 3.26267 3.26974 3.30086 3.30410 Beta virt. eigenvalues -- 3.31907 3.34168 3.36045 3.36250 3.37712 Beta virt. eigenvalues -- 3.39198 3.39647 3.40715 3.42346 3.43663 Beta virt. eigenvalues -- 3.44350 3.46188 3.46896 3.48655 3.49023 Beta virt. eigenvalues -- 3.50226 3.50984 3.52564 3.53078 3.54909 Beta virt. eigenvalues -- 3.55277 3.57029 3.57637 3.58064 3.59836 Beta virt. eigenvalues -- 3.60755 3.61512 3.62529 3.63420 3.64379 Beta virt. eigenvalues -- 3.64878 3.65711 3.67290 3.68460 3.69001 Beta virt. eigenvalues -- 3.69593 3.71691 3.72087 3.73488 3.74384 Beta virt. eigenvalues -- 3.75533 3.76303 3.77117 3.78947 3.80097 Beta virt. eigenvalues -- 3.81388 3.83196 3.84363 3.85501 3.86128 Beta virt. eigenvalues -- 3.87588 3.88915 3.89165 3.90141 3.91445 Beta virt. eigenvalues -- 3.92786 3.93655 3.94483 3.95557 3.96405 Beta virt. eigenvalues -- 3.97625 3.98290 3.99792 4.00158 4.00826 Beta virt. eigenvalues -- 4.03458 4.03869 4.04855 4.05423 4.07366 Beta virt. eigenvalues -- 4.07464 4.08490 4.09578 4.10643 4.11487 Beta virt. eigenvalues -- 4.12097 4.13876 4.15225 4.17168 4.18471 Beta virt. eigenvalues -- 4.19235 4.19643 4.21792 4.23549 4.24710 Beta virt. eigenvalues -- 4.25106 4.26092 4.27092 4.29546 4.31987 Beta virt. eigenvalues -- 4.33574 4.34559 4.35436 4.37177 4.39103 Beta virt. eigenvalues -- 4.40907 4.41953 4.44317 4.44375 4.45383 Beta virt. eigenvalues -- 4.48392 4.48713 4.50174 4.51824 4.52953 Beta virt. eigenvalues -- 4.53705 4.55096 4.56319 4.57751 4.58079 Beta virt. eigenvalues -- 4.59869 4.61623 4.61840 4.62521 4.63497 Beta virt. eigenvalues -- 4.64499 4.65615 4.67206 4.69145 4.70710 Beta virt. eigenvalues -- 4.71889 4.72819 4.74055 4.74875 4.76896 Beta virt. eigenvalues -- 4.78985 4.80621 4.81550 4.82584 4.83935 Beta virt. eigenvalues -- 4.85798 4.86805 4.86908 4.88379 4.89632 Beta virt. eigenvalues -- 4.92256 4.92782 4.93580 4.96773 4.97644 Beta virt. eigenvalues -- 5.00754 5.02657 5.03339 5.05250 5.05704 Beta virt. eigenvalues -- 5.07931 5.09950 5.11102 5.12329 5.13234 Beta virt. eigenvalues -- 5.13577 5.15790 5.16491 5.16877 5.18219 Beta virt. eigenvalues -- 5.19769 5.20770 5.22606 5.23223 5.24130 Beta virt. eigenvalues -- 5.26399 5.27019 5.28821 5.29350 5.30770 Beta virt. eigenvalues -- 5.32999 5.34464 5.35490 5.35818 5.38141 Beta virt. eigenvalues -- 5.39837 5.43212 5.44135 5.45043 5.47858 Beta virt. eigenvalues -- 5.48254 5.50918 5.52203 5.54705 5.56196 Beta virt. eigenvalues -- 5.60170 5.62221 5.63136 5.64489 5.66627 Beta virt. eigenvalues -- 5.68149 5.69431 5.70897 5.75020 5.82205 Beta virt. eigenvalues -- 5.85766 5.87494 5.88143 5.90570 5.91160 Beta virt. eigenvalues -- 5.93065 5.94100 5.95535 5.98629 5.99366 Beta virt. eigenvalues -- 6.03852 6.05226 6.05840 6.10425 6.12043 Beta virt. eigenvalues -- 6.14388 6.15907 6.22047 6.26523 6.31615 Beta virt. eigenvalues -- 6.32112 6.37180 6.40216 6.44886 6.46434 Beta virt. eigenvalues -- 6.48664 6.52185 6.53128 6.53814 6.58722 Beta virt. eigenvalues -- 6.60739 6.61074 6.64096 6.65182 6.68279 Beta virt. eigenvalues -- 6.69834 6.70836 6.72364 6.75209 6.77078 Beta virt. eigenvalues -- 6.81371 6.81885 6.82416 6.88542 6.91272 Beta virt. eigenvalues -- 6.93508 6.96376 6.99807 7.01643 7.05194 Beta virt. eigenvalues -- 7.06855 7.07957 7.08657 7.09975 7.16701 Beta virt. eigenvalues -- 7.18607 7.21588 7.25603 7.27162 7.28474 Beta virt. eigenvalues -- 7.34689 7.39872 7.43281 7.47290 7.52743 Beta virt. eigenvalues -- 7.55156 7.71534 7.81794 7.82449 7.89635 Beta virt. eigenvalues -- 8.01915 8.31861 8.39064 8.47163 13.91395 Beta virt. eigenvalues -- 15.65288 15.75113 16.10719 17.50787 17.81790 Beta virt. eigenvalues -- 17.93866 18.21789 18.62990 19.80095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472884 0.367731 -0.028222 -0.026734 -0.041194 -0.052317 2 C 0.367731 7.067591 0.381835 0.570801 -0.856474 -0.142118 3 H -0.028222 0.381835 0.404860 -0.013778 -0.005994 -0.000802 4 H -0.026734 0.570801 -0.013778 0.480881 -0.190049 0.023734 5 C -0.041194 -0.856474 -0.005994 -0.190049 6.886486 -0.382302 6 C -0.052317 -0.142118 -0.000802 0.023734 -0.382302 6.651985 7 H 0.002993 0.027181 0.009246 0.002805 -0.129326 0.430800 8 H -0.002450 0.057001 -0.006675 0.009296 -0.200944 0.160460 9 C -0.008360 -0.060234 -0.019646 0.011537 0.150578 -0.260784 10 H -0.057294 -0.001375 -0.002013 0.011867 -0.017353 -0.116964 11 C -0.001785 -0.007102 0.004647 -0.001942 -0.035128 0.159324 12 H -0.001468 -0.002046 -0.000353 0.000105 0.007047 -0.033693 13 H 0.001404 0.004036 0.001093 -0.000414 0.001906 0.001545 14 H 0.000219 -0.001088 -0.000029 -0.000095 -0.003372 0.007197 15 C 0.009720 -0.137059 -0.029526 -0.044137 -0.598961 0.056411 16 H 0.005047 -0.020192 -0.002857 -0.009203 0.034246 -0.033762 17 H 0.000059 0.011106 -0.004493 0.002455 -0.106208 -0.021755 18 H -0.005130 -0.030138 0.004654 -0.020892 -0.015091 -0.004352 19 O 0.041810 0.089984 -0.006216 0.021253 -0.524242 0.108010 20 O -0.005666 0.014775 0.001113 -0.001790 -0.046793 -0.090798 21 H -0.001078 0.003961 0.000140 -0.000255 0.015208 -0.001495 22 O 0.003659 0.018280 0.001727 -0.000542 -0.023456 0.015331 23 O 0.001864 0.009012 -0.000155 0.000532 0.022328 -0.062267 7 8 9 10 11 12 1 H 0.002993 -0.002450 -0.008360 -0.057294 -0.001785 -0.001468 2 C 0.027181 0.057001 -0.060234 -0.001375 -0.007102 -0.002046 3 H 0.009246 -0.006675 -0.019646 -0.002013 0.004647 -0.000353 4 H 0.002805 0.009296 0.011537 0.011867 -0.001942 0.000105 5 C -0.129326 -0.200944 0.150578 -0.017353 -0.035128 0.007047 6 C 0.430800 0.160460 -0.260784 -0.116964 0.159324 -0.033693 7 H 0.815087 -0.091996 -0.016705 -0.012706 -0.064803 -0.035048 8 H -0.091996 0.823920 -0.109738 0.012151 -0.064404 0.002353 9 C -0.016705 -0.109738 6.373490 0.368724 -0.546210 -0.054305 10 H -0.012706 0.012151 0.368724 0.628531 -0.148165 0.005769 11 C -0.064803 -0.064404 -0.546210 -0.148165 6.599066 0.430178 12 H -0.035048 0.002353 -0.054305 0.005769 0.430178 0.402598 13 H -0.000313 -0.007968 -0.013267 -0.005175 0.410359 -0.005695 14 H -0.000490 -0.000971 -0.011706 -0.023568 0.426377 -0.013350 15 C -0.132442 -0.028191 -0.036878 0.012779 -0.009305 -0.000279 16 H -0.000917 -0.037094 0.002999 0.000450 0.000212 -0.000028 17 H -0.043821 0.008098 0.007402 0.002210 -0.000376 0.000487 18 H -0.007861 -0.005721 -0.004352 -0.000665 0.001395 0.000007 19 O 0.029598 0.003998 0.027245 -0.007941 0.002267 -0.001043 20 O -0.032037 0.006600 0.011735 0.001534 0.001873 0.001033 21 H -0.012273 0.007971 -0.002299 0.002905 -0.000041 0.001377 22 O 0.001816 -0.014691 -0.280932 0.091519 0.037522 0.017157 23 O -0.053211 0.016596 -0.063807 -0.017992 0.035283 0.029764 13 14 15 16 17 18 1 H 0.001404 0.000219 0.009720 0.005047 0.000059 -0.005130 2 C 0.004036 -0.001088 -0.137059 -0.020192 0.011106 -0.030138 3 H 0.001093 -0.000029 -0.029526 -0.002857 -0.004493 0.004654 4 H -0.000414 -0.000095 -0.044137 -0.009203 0.002455 -0.020892 5 C 0.001906 -0.003372 -0.598961 0.034246 -0.106208 -0.015091 6 C 0.001545 0.007197 0.056411 -0.033762 -0.021755 -0.004352 7 H -0.000313 -0.000490 -0.132442 -0.000917 -0.043821 -0.007861 8 H -0.007968 -0.000971 -0.028191 -0.037094 0.008098 -0.005721 9 C -0.013267 -0.011706 -0.036878 0.002999 0.007402 -0.004352 10 H -0.005175 -0.023568 0.012779 0.000450 0.002210 -0.000665 11 C 0.410359 0.426377 -0.009305 0.000212 -0.000376 0.001395 12 H -0.005695 -0.013350 -0.000279 -0.000028 0.000487 0.000007 13 H 0.358072 -0.005876 -0.000694 0.000260 -0.000230 0.000194 14 H -0.005876 0.387981 0.000636 0.000059 -0.000004 0.000023 15 C -0.000694 0.000636 7.033736 0.425456 0.483994 0.435495 16 H 0.000260 0.000059 0.425456 0.414146 -0.006169 -0.006892 17 H -0.000230 -0.000004 0.483994 -0.006169 0.388342 -0.005638 18 H 0.000194 0.000023 0.435495 -0.006892 -0.005638 0.413870 19 O 0.000014 0.000838 0.052353 -0.013082 0.012281 -0.013598 20 O 0.000612 -0.000301 -0.009849 0.003908 0.014645 0.001313 21 H -0.000231 -0.000051 -0.002572 -0.001835 0.000103 0.001054 22 O -0.004637 -0.019719 0.013119 0.000791 0.000859 0.000666 23 O -0.002010 0.004898 0.001281 0.000205 0.001613 -0.000583 19 20 21 22 23 1 H 0.041810 -0.005666 -0.001078 0.003659 0.001864 2 C 0.089984 0.014775 0.003961 0.018280 0.009012 3 H -0.006216 0.001113 0.000140 0.001727 -0.000155 4 H 0.021253 -0.001790 -0.000255 -0.000542 0.000532 5 C -0.524242 -0.046793 0.015208 -0.023456 0.022328 6 C 0.108010 -0.090798 -0.001495 0.015331 -0.062267 7 H 0.029598 -0.032037 -0.012273 0.001816 -0.053211 8 H 0.003998 0.006600 0.007971 -0.014691 0.016596 9 C 0.027245 0.011735 -0.002299 -0.280932 -0.063807 10 H -0.007941 0.001534 0.002905 0.091519 -0.017992 11 C 0.002267 0.001873 -0.000041 0.037522 0.035283 12 H -0.001043 0.001033 0.001377 0.017157 0.029764 13 H 0.000014 0.000612 -0.000231 -0.004637 -0.002010 14 H 0.000838 -0.000301 -0.000051 -0.019719 0.004898 15 C 0.052353 -0.009849 -0.002572 0.013119 0.001281 16 H -0.013082 0.003908 -0.001835 0.000791 0.000205 17 H 0.012281 0.014645 0.000103 0.000859 0.001613 18 H -0.013598 0.001313 0.001054 0.000666 -0.000583 19 O 9.002022 -0.219554 0.020042 -0.020838 0.006941 20 O -0.219554 8.642743 0.177076 0.008512 -0.014297 21 H 0.020042 0.177076 0.533437 0.000713 -0.001800 22 O -0.020838 0.008512 0.000713 8.681256 -0.291784 23 O 0.006941 -0.014297 -0.001800 -0.291784 8.806369 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000013 -0.006256 0.000474 -0.001199 0.007023 -0.001977 2 C -0.006256 0.008162 -0.000285 0.004534 -0.001180 -0.002689 3 H 0.000474 -0.000285 0.000107 -0.000259 0.000364 0.000011 4 H -0.001199 0.004534 -0.000259 0.002928 -0.004464 0.000696 5 C 0.007023 -0.001180 0.000364 -0.004464 -0.000194 0.003967 6 C -0.001977 -0.002689 0.000011 0.000696 0.003967 0.019004 7 H 0.000580 -0.002469 0.000361 -0.000548 0.008497 0.001753 8 H -0.002424 0.005155 -0.000620 0.001593 -0.002077 -0.028052 9 C 0.002593 0.002292 0.000534 -0.000976 -0.011933 0.007493 10 H 0.000659 0.002242 -0.000211 0.000179 -0.006908 0.003475 11 C 0.001388 0.003510 0.000044 -0.000036 -0.002957 0.009050 12 H 0.000051 0.000646 0.000017 0.000040 -0.000930 0.003186 13 H -0.000110 -0.000760 -0.000042 -0.000024 0.000829 -0.003314 14 H 0.000098 0.000099 0.000005 -0.000014 0.000041 0.002012 15 C -0.000325 -0.006401 -0.000202 -0.000943 0.007821 0.001339 16 H 0.000000 -0.000383 -0.000125 0.000012 -0.000059 0.001364 17 H -0.000052 -0.000009 -0.000045 0.000076 -0.001059 0.000501 18 H 0.000305 -0.001683 0.000024 -0.001082 -0.001003 -0.000911 19 O 0.000326 -0.000233 0.000033 -0.000793 0.001587 -0.001199 20 O -0.000295 0.000343 -0.000081 0.000454 0.000860 0.001629 21 H 0.000156 -0.000311 0.000022 -0.000097 -0.001806 0.001575 22 O -0.000196 -0.005943 0.000015 -0.000658 -0.003913 0.007177 23 O -0.000831 -0.000121 -0.000039 0.000236 0.007455 -0.011560 7 8 9 10 11 12 1 H 0.000580 -0.002424 0.002593 0.000659 0.001388 0.000051 2 C -0.002469 0.005155 0.002292 0.002242 0.003510 0.000646 3 H 0.000361 -0.000620 0.000534 -0.000211 0.000044 0.000017 4 H -0.000548 0.001593 -0.000976 0.000179 -0.000036 0.000040 5 C 0.008497 -0.002077 -0.011933 -0.006908 -0.002957 -0.000930 6 C 0.001753 -0.028052 0.007493 0.003475 0.009050 0.003186 7 H 0.017802 -0.027349 -0.003390 0.001433 0.003342 -0.001983 8 H -0.027349 0.056167 0.005331 -0.003304 0.003233 0.003988 9 C -0.003390 0.005331 -0.044641 -0.003023 0.012890 0.003919 10 H 0.001433 -0.003304 -0.003023 0.009685 -0.008086 -0.002614 11 C 0.003342 0.003233 0.012890 -0.008086 -0.001009 -0.006186 12 H -0.001983 0.003988 0.003919 -0.002614 -0.006186 -0.000480 13 H 0.001293 -0.004132 -0.000656 0.004664 0.004787 0.000445 14 H -0.000586 0.001051 -0.007282 -0.004028 0.004427 0.001714 15 C 0.002366 -0.008144 0.002138 0.001384 0.000516 -0.000042 16 H 0.000703 -0.001618 0.000026 0.000088 -0.000005 -0.000032 17 H -0.000148 0.000283 -0.000231 0.000009 0.000093 0.000036 18 H 0.000796 -0.001917 0.000398 0.000029 0.000007 -0.000033 19 O -0.000968 0.000800 -0.000107 -0.001397 0.000369 0.000142 20 O -0.000918 0.000952 0.000149 0.000264 -0.000252 -0.000019 21 H 0.000984 -0.001134 -0.000247 0.000291 -0.000359 -0.000157 22 O 0.003798 -0.005360 -0.011778 0.004214 -0.007534 0.001546 23 O -0.004570 0.004284 0.039794 0.003112 -0.014788 -0.006209 13 14 15 16 17 18 1 H -0.000110 0.000098 -0.000325 0.000000 -0.000052 0.000305 2 C -0.000760 0.000099 -0.006401 -0.000383 -0.000009 -0.001683 3 H -0.000042 0.000005 -0.000202 -0.000125 -0.000045 0.000024 4 H -0.000024 -0.000014 -0.000943 0.000012 0.000076 -0.001082 5 C 0.000829 0.000041 0.007821 -0.000059 -0.001059 -0.001003 6 C -0.003314 0.002012 0.001339 0.001364 0.000501 -0.000911 7 H 0.001293 -0.000586 0.002366 0.000703 -0.000148 0.000796 8 H -0.004132 0.001051 -0.008144 -0.001618 0.000283 -0.001917 9 C -0.000656 -0.007282 0.002138 0.000026 -0.000231 0.000398 10 H 0.004664 -0.004028 0.001384 0.000088 0.000009 0.000029 11 C 0.004787 0.004427 0.000516 -0.000005 0.000093 0.000007 12 H 0.000445 0.001714 -0.000042 -0.000032 0.000036 -0.000033 13 H -0.000851 -0.002637 -0.000005 0.000019 -0.000034 -0.000001 14 H -0.002637 0.004986 -0.000013 -0.000008 0.000009 0.000007 15 C -0.000005 -0.000013 0.000233 0.000397 -0.000009 0.002902 16 H 0.000019 -0.000008 0.000397 -0.000588 -0.000060 0.000430 17 H -0.000034 0.000009 -0.000009 -0.000060 0.000334 0.000057 18 H -0.000001 0.000007 0.002902 0.000430 0.000057 0.002284 19 O -0.000076 0.000112 -0.000012 0.000144 -0.000022 0.000657 20 O 0.000002 -0.000024 -0.001485 -0.000187 0.000182 -0.001154 21 H 0.000046 -0.000012 0.000393 0.000072 -0.000050 0.000186 22 O -0.001512 0.004078 0.000757 0.000013 0.000003 0.000385 23 O 0.002280 -0.003492 -0.001846 -0.000107 -0.000167 -0.000347 19 20 21 22 23 1 H 0.000326 -0.000295 0.000156 -0.000196 -0.000831 2 C -0.000233 0.000343 -0.000311 -0.005943 -0.000121 3 H 0.000033 -0.000081 0.000022 0.000015 -0.000039 4 H -0.000793 0.000454 -0.000097 -0.000658 0.000236 5 C 0.001587 0.000860 -0.001806 -0.003913 0.007455 6 C -0.001199 0.001629 0.001575 0.007177 -0.011560 7 H -0.000968 -0.000918 0.000984 0.003798 -0.004570 8 H 0.000800 0.000952 -0.001134 -0.005360 0.004284 9 C -0.000107 0.000149 -0.000247 -0.011778 0.039794 10 H -0.001397 0.000264 0.000291 0.004214 0.003112 11 C 0.000369 -0.000252 -0.000359 -0.007534 -0.014788 12 H 0.000142 -0.000019 -0.000157 0.001546 -0.006209 13 H -0.000076 0.000002 0.000046 -0.001512 0.002280 14 H 0.000112 -0.000024 -0.000012 0.004078 -0.003492 15 C -0.000012 -0.001485 0.000393 0.000757 -0.001846 16 H 0.000144 -0.000187 0.000072 0.000013 -0.000107 17 H -0.000022 0.000182 -0.000050 0.000003 -0.000167 18 H 0.000657 -0.001154 0.000186 0.000385 -0.000347 19 O 0.010093 -0.003299 -0.000479 -0.006607 0.007133 20 O -0.003299 0.017748 0.004120 0.000768 -0.003313 21 H -0.000479 0.004120 -0.007867 0.004075 -0.008698 22 O -0.006607 0.000768 0.004075 0.531408 -0.181661 23 O 0.007133 -0.003313 -0.008698 -0.181661 0.820417 Mulliken charges and spin densities: 1 2 1 H 0.324307 -0.000026 2 C -1.365468 -0.001739 3 H 0.311443 0.000101 4 H 0.174565 -0.000346 5 C 2.059089 -0.000037 6 C -0.411389 0.014529 7 H 0.314424 0.000778 8 H 0.462398 -0.003293 9 C 0.535514 -0.006705 10 H 0.272770 0.002157 11 C -1.229240 0.002443 12 H 0.249433 -0.002956 13 H 0.267014 0.000213 14 H 0.252395 0.000541 15 C -1.495088 0.000820 16 H 0.244253 0.000096 17 H 0.255036 -0.000303 18 H 0.262241 0.000336 19 O -0.612143 0.006205 20 O -0.466387 0.016446 21 H 0.259943 -0.009299 22 O -0.236330 0.333075 23 O -0.428781 0.646963 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.555153 -0.002010 5 C 2.059089 -0.000037 6 C 0.365433 0.012014 9 C 0.808285 -0.004548 11 C -0.460398 0.000242 15 C -0.733558 0.000949 19 O -0.612143 0.006205 20 O -0.206444 0.007147 22 O -0.236330 0.333075 23 O -0.428781 0.646963 APT charges: 1 1 H 0.005658 2 C -0.015892 3 H 0.000141 4 H 0.005207 5 C 0.471267 6 C -0.070533 7 H 0.016564 8 H 0.007218 9 C 0.390409 10 H -0.014574 11 C -0.010388 12 H 0.016764 13 H 0.013861 14 H -0.002992 15 C -0.028702 16 H -0.001021 17 H 0.013365 18 H -0.005668 19 O -0.338336 20 O -0.314456 21 H 0.266508 22 O -0.224852 23 O -0.179548 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.004886 5 C 0.471267 6 C -0.046752 9 C 0.375835 11 C 0.017245 15 C -0.022026 19 O -0.338336 20 O -0.047948 22 O -0.224852 23 O -0.179548 Electronic spatial extent (au): = 1539.0037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9262 Y= -4.1128 Z= -0.8760 Tot= 4.3058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5715 YY= -62.3657 ZZ= -61.5532 XY= 0.0496 XZ= -0.5364 YZ= -1.4112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2586 YY= -0.5356 ZZ= 0.2769 XY= 0.0496 XZ= -0.5364 YZ= -1.4112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8698 YYY= 10.4150 ZZZ= 3.4592 XYY= 6.1100 XXY= -8.9367 XXZ= 1.1173 XZZ= 2.5204 YZZ= 3.6003 YYZ= -1.0627 XYZ= -0.7773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.0778 YYYY= -531.2549 ZZZZ= -293.7028 XXXY= -9.3181 XXXZ= -1.7987 YYYX= 6.6687 YYYZ= 3.2258 ZZZX= 1.8676 ZZZY= -4.2344 XXYY= -299.1738 XXZZ= -239.3970 YYZZ= -139.0732 XXYZ= -3.7751 YYXZ= -0.6493 ZZXY= 0.2844 N-N= 6.199586230172D+02 E-N=-2.497715902870D+03 KE= 5.340815877823D+02 Exact polarizability: 100.013 1.506 97.047 -0.645 -3.403 84.024 Approx polarizability: 95.906 2.564 108.402 -1.031 -6.678 98.516 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05403 0.01928 0.01802 2 C(13) -0.00010 -0.10781 -0.03847 -0.03596 3 H(1) 0.00000 -0.00366 -0.00130 -0.00122 4 H(1) -0.00001 -0.04663 -0.01664 -0.01556 5 C(13) -0.00070 -0.78947 -0.28170 -0.26334 6 C(13) 0.00207 2.32562 0.82984 0.77574 7 H(1) -0.00020 -0.89576 -0.31963 -0.29880 8 H(1) -0.00046 -2.06183 -0.73571 -0.68775 9 C(13) -0.01071 -12.03809 -4.29549 -4.01547 10 H(1) -0.00023 -1.04518 -0.37295 -0.34864 11 C(13) 0.00629 7.07589 2.52485 2.36026 12 H(1) -0.00009 -0.41058 -0.14651 -0.13695 13 H(1) -0.00036 -1.62632 -0.58031 -0.54248 14 H(1) -0.00030 -1.34711 -0.48068 -0.44935 15 C(13) 0.00094 1.05750 0.37734 0.35274 16 H(1) -0.00003 -0.14870 -0.05306 -0.04960 17 H(1) -0.00002 -0.07932 -0.02830 -0.02646 18 H(1) 0.00006 0.28184 0.10057 0.09401 19 O(17) 0.00130 -0.79015 -0.28195 -0.26357 20 O(17) -0.00484 2.93459 1.04713 0.97887 21 H(1) -0.00177 -7.92781 -2.82884 -2.64443 22 O(17) 0.04421 -26.79943 -9.56270 -8.93933 23 O(17) 0.04033 -24.45078 -8.72465 -8.15590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001142 0.000160 -0.001302 2 Atom 0.001593 0.000031 -0.001624 3 Atom 0.000390 0.000982 -0.001372 4 Atom 0.001397 -0.000404 -0.000994 5 Atom 0.004694 -0.001119 -0.003575 6 Atom 0.006496 -0.005888 -0.000608 7 Atom -0.001338 -0.001202 0.002539 8 Atom -0.001561 0.003075 -0.001514 9 Atom -0.006431 0.012999 -0.006568 10 Atom -0.006454 0.015387 -0.008933 11 Atom -0.000925 -0.002955 0.003880 12 Atom -0.005356 0.003488 0.001868 13 Atom -0.003135 0.005134 -0.001999 14 Atom 0.002138 0.003150 -0.005287 15 Atom 0.002492 -0.001378 -0.001115 16 Atom 0.000827 -0.000102 -0.000725 17 Atom 0.001601 -0.001192 -0.000409 18 Atom 0.001768 -0.000800 -0.000967 19 Atom 0.044498 -0.021512 -0.022986 20 Atom 0.083722 -0.042748 -0.040974 21 Atom 0.033520 -0.013947 -0.019573 22 Atom 1.695786 -0.785957 -0.909829 23 Atom 2.663907 -1.279644 -1.384262 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003486 -0.002494 -0.002344 2 Atom 0.002855 -0.000926 -0.000780 3 Atom 0.002066 -0.000291 -0.000397 4 Atom 0.001448 -0.000787 -0.000510 5 Atom 0.004279 0.001289 0.000606 6 Atom 0.004662 0.018470 0.003506 7 Atom 0.006278 0.007358 0.006030 8 Atom 0.002811 0.002091 0.003406 9 Atom 0.004379 0.000906 0.007466 10 Atom 0.004565 -0.000733 -0.003867 11 Atom -0.009030 -0.019249 0.010609 12 Atom -0.005053 -0.005039 0.007204 13 Atom -0.001044 -0.001091 0.003410 14 Atom -0.007823 -0.001075 0.001810 15 Atom 0.001389 0.002170 0.000410 16 Atom 0.001341 0.000853 0.000633 17 Atom 0.000971 0.001914 0.000559 18 Atom 0.000843 0.000459 0.000171 19 Atom 0.004313 0.003611 0.001930 20 Atom -0.012825 0.019287 -0.002963 21 Atom -0.011213 0.008450 -0.003434 22 Atom -0.466813 -0.153213 0.064605 23 Atom -0.723078 -0.226464 0.064159 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -1.619 -0.578 -0.540 -0.1272 0.6734 0.7283 1 H(1) Bbb -0.0028 -1.484 -0.530 -0.495 0.7259 -0.4372 0.5310 Bcc 0.0058 3.103 1.107 1.035 0.6759 0.5962 -0.4332 Baa -0.0022 -0.290 -0.103 -0.097 -0.5618 0.8030 0.1987 2 C(13) Bbb -0.0019 -0.251 -0.090 -0.084 0.2861 -0.0367 0.9575 Bcc 0.0040 0.541 0.193 0.180 0.7762 0.5948 -0.2091 Baa -0.0015 -0.778 -0.278 -0.259 -0.3742 0.4490 0.8114 3 H(1) Bbb -0.0014 -0.732 -0.261 -0.244 0.6616 -0.4838 0.5729 Bcc 0.0028 1.510 0.539 0.504 0.6498 0.7512 -0.1160 Baa -0.0013 -0.689 -0.246 -0.230 -0.1030 0.6160 0.7810 4 H(1) Bbb -0.0012 -0.621 -0.222 -0.207 -0.5305 0.6301 -0.5670 Bcc 0.0025 1.310 0.468 0.437 0.8414 0.4727 -0.2619 Baa -0.0038 -0.507 -0.181 -0.169 -0.1943 0.0902 0.9768 5 C(13) Bbb -0.0034 -0.453 -0.162 -0.151 -0.4406 0.8816 -0.1690 Bcc 0.0071 0.959 0.342 0.320 0.8764 0.4632 0.1315 Baa -0.0159 -2.130 -0.760 -0.710 -0.6401 0.0293 0.7678 6 C(13) Bbb -0.0071 -0.947 -0.338 -0.316 -0.1339 0.9797 -0.1490 Bcc 0.0229 3.077 1.098 1.026 0.7566 0.1982 0.6232 Baa -0.0078 -4.181 -1.492 -1.395 0.8103 -0.5182 -0.2735 7 H(1) Bbb -0.0055 -2.935 -1.047 -0.979 -0.2023 -0.6855 0.6994 Bcc 0.0133 7.116 2.539 2.374 0.5499 0.5114 0.6604 Baa -0.0037 -1.974 -0.704 -0.658 -0.5634 -0.1725 0.8080 8 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.7229 -0.5765 0.3809 Bcc 0.0064 3.415 1.218 1.139 0.4001 0.7987 0.4495 Baa -0.0092 -1.240 -0.442 -0.414 0.2608 -0.3530 0.8985 9 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 0.9463 -0.0907 -0.3103 Bcc 0.0164 2.199 0.785 0.733 0.1910 0.9312 0.3104 Baa -0.0095 -5.086 -1.815 -1.697 0.0109 0.1514 0.9884 10 H(1) Bbb -0.0074 -3.932 -1.403 -1.311 0.9809 -0.1936 0.0188 Bcc 0.0169 9.018 3.218 3.008 0.1942 0.9693 -0.1506 Baa -0.0179 -2.406 -0.858 -0.802 0.7433 -0.0254 0.6685 11 C(13) Bbb -0.0094 -1.257 -0.448 -0.419 0.2969 0.9079 -0.2957 Bcc 0.0273 3.662 1.307 1.222 -0.5994 0.4183 0.6824 Baa -0.0082 -4.374 -1.561 -1.459 0.9261 0.2052 0.3167 12 H(1) Bbb -0.0045 -2.421 -0.864 -0.807 -0.0894 -0.6960 0.7125 Bcc 0.0127 6.795 2.425 2.267 -0.3666 0.6881 0.6262 Baa -0.0040 -2.116 -0.755 -0.706 0.6899 -0.1833 0.7004 13 H(1) Bbb -0.0027 -1.456 -0.520 -0.486 0.7104 0.3573 -0.6063 Bcc 0.0067 3.572 1.275 1.192 -0.1391 0.9158 0.3767 Baa -0.0059 -3.125 -1.115 -1.042 -0.3398 -0.4600 0.8203 14 H(1) Bbb -0.0049 -2.609 -0.931 -0.870 0.6542 0.5111 0.5575 Bcc 0.0107 5.734 2.046 1.913 -0.6757 0.7261 0.1272 Baa -0.0022 -0.299 -0.107 -0.100 -0.4774 0.4024 0.7812 15 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 -0.0434 0.8771 -0.4783 Bcc 0.0039 0.523 0.187 0.175 0.8776 0.2622 0.4013 Baa -0.0011 -0.598 -0.213 -0.199 -0.0958 -0.4316 0.8970 16 H(1) Bbb -0.0011 -0.560 -0.200 -0.187 -0.6386 0.7179 0.2772 Bcc 0.0022 1.158 0.413 0.386 0.7636 0.5463 0.3444 Baa -0.0016 -0.839 -0.299 -0.280 -0.5551 0.2511 0.7930 17 H(1) Bbb -0.0015 -0.790 -0.282 -0.264 -0.0770 0.9338 -0.3495 Bcc 0.0031 1.629 0.581 0.543 0.8282 0.2551 0.4990 Baa -0.0011 -0.577 -0.206 -0.192 -0.1148 0.7454 -0.6567 18 H(1) Bbb -0.0010 -0.542 -0.194 -0.181 -0.3043 0.6029 0.7375 Bcc 0.0021 1.119 0.399 0.373 0.9456 0.2845 0.1575 Baa -0.0243 1.760 0.628 0.587 -0.0086 -0.5574 0.8302 19 O(17) Bbb -0.0207 1.495 0.534 0.499 -0.0855 0.8276 0.5548 Bcc 0.0450 -3.255 -1.161 -1.086 0.9963 0.0662 0.0548 Baa -0.0450 3.255 1.162 1.086 -0.0286 0.7337 0.6788 20 O(17) Bbb -0.0430 3.109 1.109 1.037 -0.1775 -0.6721 0.7189 Bcc 0.0880 -6.364 -2.271 -2.123 0.9837 -0.0999 0.1495 Baa -0.0214 -11.436 -4.081 -3.815 -0.0821 0.3113 0.9468 21 H(1) Bbb -0.0160 -8.548 -3.050 -2.851 0.2573 0.9244 -0.2816 Bcc 0.0375 19.985 7.131 6.666 0.9629 -0.2204 0.1559 Baa -0.9388 67.928 24.238 22.658 -0.0322 -0.4711 0.8815 22 O(17) Bbb -0.8517 61.628 21.990 20.557 0.1864 0.8636 0.4684 Bcc 1.7904 -129.555 -46.229 -43.215 0.9819 -0.1794 -0.0600 Baa -1.4268 103.245 36.840 34.439 0.1026 0.7755 -0.6229 23 O(17) Bbb -1.3786 99.752 35.594 33.274 0.1522 0.6066 0.7803 Bcc 2.8054 -202.997 -72.434 -67.712 0.9830 -0.1749 -0.0558 --------------------------------------------------------------------------------- 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 --- -5.0141 -2.0742 -0.0007 -0.0004 0.0004 6.1196 Low frequencies --- 43.4445 124.0084 140.3299 Diagonal vibrational polarizability: 13.1121838 20.1924463 15.8675852 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 -- 43.4247 124.0041 140.3289 Red. masses -- 5.0553 3.7909 8.1626 Frc consts -- 0.0056 0.0343 0.0947 IR Inten -- 0.6095 0.7839 4.1111 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.23 -0.05 -0.01 -0.21 -0.03 0.01 0.07 0.01 2 6 -0.09 -0.13 -0.11 -0.11 -0.02 0.01 0.05 0.04 -0.03 3 1 -0.10 -0.11 -0.21 -0.38 -0.03 -0.03 0.10 0.04 -0.01 4 1 -0.11 -0.14 -0.14 -0.05 0.20 0.09 0.03 0.02 -0.07 5 6 -0.01 -0.03 -0.01 0.00 -0.04 0.02 0.09 0.05 -0.01 6 6 0.02 0.00 0.03 -0.03 -0.16 0.03 0.08 -0.03 -0.01 7 1 0.03 0.00 0.03 -0.05 -0.29 -0.09 0.12 -0.06 -0.03 8 1 0.06 -0.01 0.04 -0.03 -0.25 0.19 0.03 -0.04 0.01 9 6 -0.01 0.07 0.08 0.00 0.00 0.00 0.05 -0.09 0.01 10 1 -0.07 0.21 0.17 0.10 -0.01 0.01 0.00 -0.05 0.02 11 6 -0.01 -0.11 0.18 0.04 0.18 -0.03 0.07 -0.17 0.07 12 1 0.04 -0.27 0.07 -0.07 0.21 -0.02 0.18 -0.14 0.11 13 1 -0.03 -0.17 0.37 0.17 0.16 -0.04 0.00 -0.14 0.01 14 1 -0.02 -0.02 0.20 0.05 0.29 -0.05 0.03 -0.28 0.13 15 6 0.04 0.09 -0.07 -0.01 0.09 0.01 0.09 0.13 -0.02 16 1 0.04 0.13 -0.18 -0.07 0.12 -0.06 -0.03 0.11 0.06 17 1 0.08 0.17 0.00 0.03 0.13 0.06 0.18 0.05 -0.06 18 1 0.02 0.06 -0.09 0.00 0.11 0.03 0.12 0.29 -0.04 19 8 0.00 -0.08 0.11 0.13 -0.04 0.01 0.17 0.03 0.02 20 8 -0.02 0.01 0.20 0.24 -0.06 0.00 -0.13 0.08 0.03 21 1 -0.02 0.01 0.20 0.26 -0.15 0.01 -0.06 -0.04 -0.32 22 8 0.02 0.16 -0.13 -0.16 0.04 -0.01 0.15 -0.08 -0.03 23 8 0.06 0.02 -0.28 -0.12 0.01 -0.04 -0.57 0.03 -0.01 4 5 6 A A A Frequencies -- 171.0999 199.6552 217.0551 Red. masses -- 3.0707 2.4405 1.2996 Frc consts -- 0.0530 0.0573 0.0361 IR Inten -- 0.5611 3.8228 1.0557 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.17 -0.01 0.13 -0.07 -0.06 -0.23 0.23 0.12 2 6 0.19 -0.03 -0.03 0.05 -0.02 -0.01 -0.01 -0.03 -0.01 3 1 0.46 -0.01 0.00 -0.01 -0.02 -0.04 0.37 -0.02 0.06 4 1 0.14 -0.27 -0.07 0.09 0.00 0.09 -0.14 -0.32 -0.22 5 6 0.03 0.01 -0.05 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 6 6 -0.01 0.03 -0.14 -0.02 0.07 -0.02 -0.01 0.02 0.01 7 1 0.00 0.09 -0.08 -0.03 0.10 0.01 -0.02 0.03 0.03 8 1 -0.02 0.06 -0.20 0.01 0.09 -0.05 0.00 0.03 -0.01 9 6 -0.08 -0.01 -0.05 -0.03 0.04 0.00 -0.01 0.02 0.01 10 1 -0.20 -0.01 -0.07 -0.08 0.07 0.01 -0.01 0.04 0.02 11 6 0.03 -0.02 0.16 -0.06 -0.09 0.02 -0.05 -0.01 -0.03 12 1 0.21 -0.01 0.20 0.01 -0.12 0.00 -0.15 -0.11 -0.13 13 1 0.07 -0.01 0.12 -0.16 -0.08 0.04 -0.05 -0.06 0.10 14 1 -0.09 -0.05 0.32 -0.07 -0.16 0.02 0.00 0.10 -0.11 15 6 -0.10 0.03 0.10 -0.04 -0.08 0.01 -0.01 -0.01 -0.01 16 1 -0.20 0.02 0.14 0.28 0.01 -0.30 -0.24 -0.10 0.28 17 1 -0.19 0.00 0.06 -0.28 0.24 0.21 0.17 -0.30 -0.20 18 1 -0.02 0.09 0.23 -0.11 -0.53 0.13 0.05 0.35 -0.11 19 8 0.09 -0.01 -0.01 -0.08 0.00 -0.03 -0.01 -0.01 0.01 20 8 0.04 0.01 0.00 0.20 -0.01 0.00 0.09 -0.03 0.00 21 1 0.03 0.06 0.00 0.22 -0.14 0.13 0.10 -0.08 0.03 22 8 -0.20 0.00 -0.01 0.07 0.03 -0.01 0.04 0.02 0.00 23 8 0.01 -0.03 -0.01 -0.09 0.08 0.03 -0.02 0.05 0.02 7 8 9 A A A Frequencies -- 226.4462 228.1163 258.6503 Red. masses -- 1.1808 2.2896 1.2998 Frc consts -- 0.0357 0.0702 0.0512 IR Inten -- 0.5703 2.7267 0.3843 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.13 -0.07 0.08 -0.34 -0.11 -0.24 0.23 0.14 2 6 0.02 -0.02 -0.02 -0.04 -0.09 -0.05 -0.01 -0.03 0.00 3 1 -0.11 -0.02 -0.08 -0.30 -0.07 -0.19 0.39 -0.02 0.07 4 1 0.06 0.06 0.06 0.03 0.08 0.08 -0.15 -0.34 -0.22 5 6 0.01 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.00 0.02 6 6 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.01 -0.04 0.04 7 1 0.00 0.01 -0.01 -0.05 0.00 -0.03 0.00 -0.09 -0.01 8 1 0.02 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.10 9 6 0.00 0.01 0.00 -0.01 0.05 0.00 0.00 0.00 0.03 10 1 0.00 0.01 0.00 -0.04 0.09 0.02 0.03 0.01 0.04 11 6 -0.01 -0.02 0.00 -0.02 -0.03 0.03 -0.02 0.02 -0.02 12 1 -0.27 -0.38 -0.32 0.20 0.14 0.21 -0.04 0.07 0.01 13 1 0.18 -0.23 0.49 -0.19 0.09 -0.22 -0.05 0.05 -0.08 14 1 0.07 0.47 -0.13 -0.08 -0.36 0.13 0.00 -0.02 -0.05 15 6 -0.03 0.03 0.02 -0.09 0.06 0.07 0.00 0.08 0.01 16 1 -0.02 0.06 -0.04 -0.29 0.04 0.18 0.18 0.18 -0.31 17 1 -0.07 0.09 0.06 -0.06 -0.05 0.00 -0.12 0.38 0.21 18 1 -0.01 -0.01 0.08 -0.01 0.26 0.13 -0.05 -0.23 0.10 19 8 0.04 0.00 -0.01 0.08 -0.03 0.00 0.04 0.00 0.00 20 8 -0.04 -0.02 -0.04 -0.04 -0.10 -0.10 -0.04 -0.04 -0.06 21 1 -0.04 0.00 -0.09 -0.03 -0.09 -0.22 -0.03 -0.04 -0.15 22 8 0.01 0.00 0.02 0.11 0.05 0.01 0.02 0.01 0.01 23 8 0.01 0.02 0.05 0.05 0.10 0.06 0.02 0.00 0.00 10 11 12 A A A Frequencies -- 307.1684 313.5420 358.9090 Red. masses -- 3.6544 3.0912 3.1685 Frc consts -- 0.2031 0.1790 0.2405 IR Inten -- 3.2513 6.7088 9.9156 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.07 0.00 0.29 -0.35 -0.12 -0.06 0.13 0.13 2 6 0.04 0.05 0.05 0.14 -0.11 -0.04 -0.04 0.04 0.13 3 1 -0.06 0.02 0.14 0.01 -0.06 -0.28 -0.04 0.01 0.25 4 1 0.08 0.18 0.08 0.22 -0.12 0.16 -0.05 0.11 0.07 5 6 0.06 -0.03 -0.02 0.04 0.04 0.06 0.01 -0.03 0.08 6 6 -0.01 -0.07 -0.02 0.03 0.09 0.10 0.00 0.07 -0.05 7 1 -0.03 -0.12 -0.08 0.10 0.18 0.20 -0.09 0.22 0.07 8 1 0.02 -0.11 0.06 0.00 0.15 -0.02 -0.04 0.15 -0.21 9 6 -0.06 0.05 0.00 -0.02 -0.01 0.11 0.04 -0.01 -0.13 10 1 -0.07 0.10 0.03 0.03 -0.04 0.10 0.00 -0.01 -0.13 11 6 -0.19 -0.12 -0.07 -0.12 0.01 -0.05 0.11 -0.09 0.00 12 1 -0.13 -0.15 -0.08 -0.23 0.07 -0.03 0.26 -0.17 -0.03 13 1 -0.47 -0.08 -0.10 -0.23 0.05 -0.12 0.10 -0.11 0.07 14 1 -0.11 -0.36 -0.17 -0.02 -0.08 -0.20 0.02 -0.09 0.12 15 6 0.14 -0.06 -0.09 0.11 0.09 0.00 0.09 0.13 -0.03 16 1 0.26 -0.07 -0.09 0.05 0.08 0.02 0.02 0.18 -0.16 17 1 0.20 -0.06 -0.07 0.24 0.04 0.00 0.27 0.21 0.07 18 1 0.06 -0.13 -0.21 0.10 0.19 -0.09 0.07 0.20 -0.11 19 8 0.18 -0.05 0.01 -0.05 0.07 0.02 -0.10 -0.03 0.06 20 8 -0.05 0.02 0.05 0.02 -0.07 -0.12 0.01 -0.18 -0.06 21 1 -0.05 0.07 -0.09 -0.05 0.12 0.09 -0.13 0.17 0.35 22 8 -0.15 0.08 0.00 -0.09 0.02 0.06 -0.08 -0.01 -0.07 23 8 0.05 0.13 0.09 -0.05 -0.11 -0.08 0.00 0.08 0.04 13 14 15 A A A Frequencies -- 363.8216 392.0964 418.9591 Red. masses -- 2.2823 2.6174 1.5259 Frc consts -- 0.1780 0.2371 0.1578 IR Inten -- 6.0349 1.9399 58.4235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.05 0.13 -0.23 -0.26 0.08 0.02 -0.15 0.02 2 6 -0.15 0.00 0.00 -0.09 -0.09 -0.08 0.01 -0.06 0.01 3 1 -0.16 0.00 0.00 -0.01 -0.02 -0.30 0.02 -0.02 -0.12 4 1 -0.21 0.06 -0.19 -0.17 -0.23 -0.24 0.01 -0.13 0.04 5 6 0.03 0.00 0.03 0.04 0.06 0.06 -0.02 0.05 0.08 6 6 0.01 0.16 -0.03 0.04 -0.05 0.04 -0.06 0.02 -0.01 7 1 0.00 0.44 0.22 0.02 -0.15 -0.05 -0.11 -0.06 -0.08 8 1 0.07 0.32 -0.37 -0.06 -0.11 0.16 -0.13 -0.01 0.07 9 6 -0.04 0.00 -0.01 0.09 -0.02 -0.04 -0.04 0.00 -0.07 10 1 -0.10 -0.03 -0.04 0.13 0.00 -0.02 -0.07 -0.01 -0.08 11 6 -0.02 0.04 0.01 0.08 -0.11 -0.05 0.02 0.01 0.03 12 1 -0.04 0.05 0.01 0.15 -0.16 -0.09 0.10 -0.01 0.03 13 1 0.03 0.04 0.00 -0.04 -0.11 -0.01 0.11 -0.01 0.05 14 1 -0.03 0.08 0.02 0.09 -0.19 -0.06 -0.05 0.07 0.13 15 6 0.04 -0.10 0.05 0.02 -0.06 0.12 0.08 -0.02 -0.02 16 1 0.22 -0.13 0.07 0.09 -0.09 0.20 0.19 -0.04 0.02 17 1 -0.07 -0.10 0.03 -0.12 -0.10 0.06 0.17 -0.06 -0.03 18 1 -0.01 -0.27 0.04 0.03 -0.14 0.18 0.00 -0.04 -0.17 19 8 0.16 0.00 0.04 -0.03 0.11 0.00 -0.02 0.07 0.05 20 8 0.01 -0.04 -0.03 0.01 0.09 -0.05 0.00 0.01 0.00 21 1 -0.02 0.09 -0.06 -0.08 0.32 0.24 0.21 -0.54 -0.60 22 8 -0.01 -0.02 0.01 -0.11 0.02 -0.03 -0.01 -0.03 -0.04 23 8 -0.03 -0.06 -0.04 0.00 0.06 0.04 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 463.9440 539.0747 567.5603 Red. masses -- 1.7261 3.0424 3.1527 Frc consts -- 0.2189 0.5209 0.5984 IR Inten -- 51.4708 4.5351 2.0867 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.09 0.01 -0.03 0.16 -0.11 -0.22 -0.09 0.18 2 6 -0.03 0.04 -0.01 0.02 0.17 -0.16 -0.03 -0.01 0.00 3 1 -0.05 0.01 0.08 0.01 0.17 -0.15 -0.16 -0.04 0.07 4 1 -0.04 0.11 -0.07 0.01 0.20 -0.22 -0.10 0.19 -0.26 5 6 0.03 -0.03 -0.04 0.05 0.17 -0.04 0.18 -0.06 -0.01 6 6 0.10 0.05 0.02 0.03 0.02 -0.04 0.07 -0.04 -0.12 7 1 0.15 0.15 0.12 0.07 -0.33 -0.35 0.03 -0.13 -0.21 8 1 0.13 0.13 -0.15 -0.09 -0.18 0.39 0.07 -0.11 0.02 9 6 0.09 0.00 0.04 0.00 0.06 -0.01 -0.10 0.01 -0.02 10 1 0.11 -0.01 0.04 -0.05 0.01 -0.06 -0.24 0.03 -0.03 11 6 0.04 -0.06 -0.06 -0.01 0.01 0.00 -0.13 0.06 0.05 12 1 0.01 -0.09 -0.08 0.01 -0.05 -0.04 -0.19 0.10 0.07 13 1 -0.12 -0.04 -0.05 -0.07 -0.01 0.05 -0.06 0.06 0.01 14 1 0.12 -0.17 -0.16 0.00 -0.02 -0.02 -0.13 0.12 0.04 15 6 -0.04 0.02 0.03 0.01 -0.02 0.02 0.17 0.04 0.17 16 1 -0.15 0.04 0.00 0.18 -0.10 0.21 -0.04 0.09 0.08 17 1 -0.12 0.06 0.05 -0.21 -0.14 -0.11 0.13 0.12 0.22 18 1 0.04 0.06 0.17 -0.01 -0.17 0.08 0.30 0.15 0.36 19 8 -0.05 -0.03 -0.02 -0.03 -0.01 0.14 -0.13 -0.03 -0.08 20 8 -0.01 0.00 0.04 -0.01 -0.20 0.02 0.00 0.04 0.01 21 1 0.19 -0.55 -0.50 -0.04 -0.09 0.06 0.03 -0.11 0.01 22 8 -0.09 0.05 0.04 0.00 -0.01 0.04 0.05 -0.03 -0.03 23 8 0.00 -0.01 -0.01 -0.01 -0.05 -0.01 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 620.0913 785.3880 804.0896 Red. masses -- 2.9199 3.5535 5.0395 Frc consts -- 0.6615 1.2914 1.9198 IR Inten -- 1.5798 3.7875 2.2979 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.07 0.10 0.09 0.13 -0.21 -0.05 -0.06 0.12 2 6 -0.03 -0.07 0.08 0.02 0.11 -0.14 0.00 -0.07 0.08 3 1 -0.04 -0.08 0.11 0.10 0.14 -0.21 -0.06 -0.10 0.18 4 1 -0.04 -0.05 0.06 0.04 0.02 -0.07 -0.01 0.02 0.03 5 6 -0.01 -0.05 0.02 -0.02 -0.03 0.00 0.05 0.00 -0.02 6 6 -0.02 0.06 -0.07 -0.14 0.05 0.27 0.20 0.09 0.10 7 1 -0.27 -0.19 -0.34 -0.29 0.12 0.30 0.25 -0.10 -0.07 8 1 0.10 -0.13 0.30 -0.08 0.11 0.16 0.31 -0.04 0.35 9 6 0.04 0.25 -0.08 0.00 0.11 -0.05 0.07 0.18 0.03 10 1 -0.04 0.03 -0.25 0.23 0.03 -0.06 0.06 0.17 0.03 11 6 0.04 0.00 -0.03 0.00 0.03 -0.01 -0.10 0.08 0.08 12 1 0.31 -0.26 -0.18 0.33 -0.12 -0.06 -0.07 0.01 0.02 13 1 -0.28 -0.05 0.20 -0.04 -0.03 0.16 -0.32 0.08 0.17 14 1 0.00 -0.20 0.02 -0.17 -0.03 0.23 -0.07 -0.02 0.03 15 6 0.00 0.00 -0.01 0.10 0.00 0.09 -0.11 -0.01 -0.12 16 1 -0.06 0.03 -0.07 -0.01 0.03 0.04 -0.21 -0.01 -0.10 17 1 0.10 0.03 0.03 0.10 0.06 0.15 -0.25 -0.01 -0.14 18 1 -0.01 0.07 -0.06 0.17 0.06 0.19 -0.05 0.00 0.02 19 8 0.02 -0.01 -0.03 0.03 -0.13 -0.15 0.01 0.05 0.06 20 8 0.00 0.05 -0.01 -0.01 0.00 0.04 0.00 0.01 -0.02 21 1 0.00 0.06 0.02 0.00 -0.03 0.02 0.00 0.03 -0.03 22 8 0.01 0.02 0.16 -0.02 -0.09 -0.07 -0.06 -0.26 -0.26 23 8 -0.03 -0.15 -0.03 0.00 -0.02 0.02 0.00 0.00 0.06 22 23 24 A A A Frequencies -- 883.2093 901.4031 938.9795 Red. masses -- 2.2937 2.1669 1.8301 Frc consts -- 1.0542 1.0373 0.9507 IR Inten -- 2.1515 12.3524 1.4036 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.22 0.24 0.06 -0.20 0.03 0.05 0.24 -0.19 2 6 0.01 -0.04 0.10 -0.04 0.04 0.07 -0.01 -0.02 -0.07 3 1 -0.06 -0.01 -0.04 0.13 0.18 -0.35 -0.02 -0.10 0.21 4 1 -0.04 -0.04 -0.03 -0.04 -0.33 0.23 0.05 0.13 0.02 5 6 0.05 0.10 0.00 -0.08 0.12 0.04 -0.06 -0.07 -0.02 6 6 0.01 0.19 0.06 0.03 -0.04 -0.11 -0.07 0.07 -0.04 7 1 0.07 -0.21 -0.28 0.08 0.04 -0.03 -0.19 -0.05 -0.16 8 1 -0.17 -0.03 0.53 0.06 0.00 -0.19 -0.02 -0.03 0.15 9 6 -0.05 -0.08 0.00 0.05 0.05 0.05 0.00 0.06 0.10 10 1 -0.24 -0.04 0.00 0.00 0.09 0.08 -0.27 0.19 0.15 11 6 0.03 -0.08 -0.03 0.02 0.03 0.05 0.11 -0.06 0.02 12 1 -0.12 0.14 0.10 -0.17 0.00 -0.01 -0.33 0.13 0.08 13 1 0.36 -0.04 -0.22 -0.24 0.06 0.03 0.08 0.04 -0.23 14 1 0.02 0.15 -0.02 0.20 -0.10 -0.20 0.39 0.00 -0.37 15 6 -0.02 0.01 -0.04 0.01 0.06 0.07 0.04 -0.02 0.06 16 1 -0.04 0.00 -0.01 0.35 -0.01 0.20 0.03 0.01 -0.02 17 1 -0.12 0.00 -0.07 0.14 -0.08 -0.01 0.20 0.03 0.13 18 1 0.01 0.01 0.03 -0.18 -0.08 -0.23 0.02 0.04 -0.02 19 8 0.03 -0.10 -0.11 0.00 -0.08 -0.12 0.01 0.00 0.04 20 8 -0.01 -0.01 0.03 -0.01 -0.03 0.05 0.01 0.03 -0.03 21 1 -0.01 -0.01 0.04 -0.01 -0.05 0.06 0.01 0.02 -0.01 22 8 -0.02 0.02 0.01 0.00 -0.04 -0.04 -0.02 -0.05 -0.05 23 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 949.9331 992.8467 1020.0051 Red. masses -- 1.4346 1.6927 1.8888 Frc consts -- 0.7627 0.9831 1.1578 IR Inten -- 1.1136 1.4515 3.2944 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.28 -0.27 0.11 0.11 -0.19 0.16 -0.03 -0.17 2 6 -0.07 -0.09 0.01 -0.04 0.04 -0.04 -0.08 0.04 0.02 3 1 0.06 -0.18 0.35 0.09 0.08 -0.11 0.18 0.12 -0.22 4 1 0.06 -0.06 0.35 0.01 -0.11 0.15 -0.01 -0.33 0.35 5 6 -0.04 0.03 -0.07 -0.09 -0.04 0.02 0.00 -0.03 -0.01 6 6 0.02 0.01 0.02 0.15 0.04 0.01 0.03 -0.02 0.00 7 1 0.09 -0.02 0.00 0.20 -0.09 -0.09 -0.13 0.02 0.00 8 1 0.06 0.00 0.04 0.40 -0.06 0.16 0.15 -0.01 -0.03 9 6 -0.01 -0.01 -0.02 -0.02 -0.01 -0.04 -0.03 0.04 -0.01 10 1 0.04 -0.04 -0.03 -0.08 -0.05 -0.08 -0.18 0.08 -0.01 11 6 -0.02 0.00 -0.02 -0.06 -0.04 -0.04 0.01 -0.04 0.00 12 1 0.08 -0.01 0.00 0.08 0.07 0.07 -0.10 0.08 0.06 13 1 0.05 -0.02 0.02 0.28 -0.06 -0.08 0.15 -0.01 -0.13 14 1 -0.09 0.03 0.09 -0.23 0.15 0.20 0.04 0.07 -0.05 15 6 0.08 0.09 0.02 -0.03 -0.03 0.09 0.06 -0.06 -0.06 16 1 0.28 -0.06 0.38 0.06 0.04 -0.11 -0.33 0.00 -0.12 17 1 -0.30 -0.13 -0.22 0.40 0.03 0.23 -0.19 0.10 0.02 18 1 0.10 -0.16 0.20 -0.17 0.07 -0.26 0.30 0.09 0.36 19 8 0.00 -0.02 0.00 0.01 -0.02 0.03 0.02 0.14 -0.06 20 8 0.00 0.01 -0.02 0.00 0.02 -0.02 -0.01 -0.10 0.09 21 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.04 0.06 -0.02 22 8 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1035.3878 1047.4452 1114.4791 Red. masses -- 2.8185 1.8735 1.9919 Frc consts -- 1.7802 1.2111 1.4577 IR Inten -- 2.0039 5.9351 1.6242 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.13 0.07 -0.08 -0.16 0.18 0.00 -0.07 0.05 2 6 0.06 -0.10 -0.04 0.05 0.02 0.03 -0.01 -0.01 0.04 3 1 -0.19 -0.24 0.40 -0.04 0.05 -0.11 -0.01 0.00 -0.01 4 1 0.04 0.32 -0.25 -0.02 0.04 -0.16 -0.02 -0.08 0.07 5 6 -0.02 -0.02 -0.02 0.04 0.00 0.00 -0.04 0.06 -0.08 6 6 -0.01 0.00 0.01 0.00 -0.10 0.03 -0.04 0.02 -0.07 7 1 0.13 -0.02 0.02 -0.06 0.12 0.21 0.50 -0.07 -0.05 8 1 0.06 -0.01 0.02 0.34 -0.01 -0.20 -0.13 0.00 -0.01 9 6 -0.01 0.01 0.03 -0.10 0.15 0.04 -0.12 0.01 0.16 10 1 0.09 0.01 0.05 -0.17 0.29 0.13 0.18 0.04 0.24 11 6 0.00 0.00 -0.03 0.04 -0.09 -0.09 0.06 0.05 -0.11 12 1 0.14 -0.02 -0.02 0.13 0.09 0.06 0.48 -0.18 -0.20 13 1 0.07 -0.03 0.02 0.43 -0.08 -0.22 0.02 -0.06 0.16 14 1 -0.08 0.01 0.09 -0.07 0.15 0.06 -0.09 -0.12 0.11 15 6 -0.05 0.04 0.07 -0.02 0.07 -0.02 0.05 -0.07 0.02 16 1 0.27 0.01 0.07 0.18 -0.03 0.18 -0.17 0.02 -0.15 17 1 0.25 -0.08 0.04 -0.17 -0.10 -0.18 0.12 0.11 0.17 18 1 -0.27 -0.05 -0.33 -0.08 -0.12 -0.03 0.15 0.13 0.12 19 8 0.02 0.19 -0.16 -0.03 -0.02 0.03 0.01 0.00 0.03 20 8 -0.02 -0.13 0.14 0.00 0.02 -0.02 0.00 0.00 -0.01 21 1 -0.06 0.07 0.01 0.01 -0.03 -0.01 0.00 0.01 0.00 22 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.03 23 8 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 0.01 31 32 33 A A A Frequencies -- 1143.6426 1197.7967 1229.2735 Red. masses -- 1.8283 2.1521 2.4654 Frc consts -- 1.4089 1.8192 2.1950 IR Inten -- 14.0781 22.7563 12.5456 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.02 0.23 -0.16 0.18 0.16 -0.32 2 6 -0.01 -0.01 0.01 -0.04 -0.07 -0.05 -0.10 0.01 -0.05 3 1 0.00 -0.02 0.04 0.04 -0.16 0.29 0.25 0.02 0.03 4 1 -0.01 0.00 0.00 0.07 0.11 0.17 0.04 -0.07 0.31 5 6 0.00 0.04 -0.02 0.06 0.18 0.07 0.24 -0.05 0.12 6 6 -0.07 0.01 -0.08 0.05 -0.08 0.05 0.01 0.02 -0.06 7 1 -0.03 -0.01 -0.10 0.32 0.04 0.20 -0.38 0.06 -0.08 8 1 -0.29 0.03 -0.09 -0.35 0.07 -0.17 -0.31 0.00 0.05 9 6 0.18 0.06 0.03 -0.06 0.07 -0.11 -0.01 0.00 0.13 10 1 0.51 0.22 0.20 -0.18 0.34 0.06 -0.06 -0.08 0.08 11 6 -0.12 -0.08 0.00 0.02 -0.02 0.02 0.00 0.02 -0.07 12 1 -0.06 0.21 0.23 -0.10 0.01 0.01 0.23 -0.04 -0.06 13 1 0.35 -0.07 -0.13 -0.02 0.04 -0.10 0.08 -0.05 0.10 14 1 -0.28 0.28 0.23 0.10 0.03 -0.09 -0.12 -0.02 0.11 15 6 0.02 -0.03 0.01 -0.03 -0.07 0.01 -0.08 0.02 -0.01 16 1 -0.07 0.01 -0.07 -0.18 0.03 -0.24 0.03 0.03 -0.08 17 1 0.04 0.04 0.06 0.11 0.09 0.15 -0.03 -0.11 -0.11 18 1 0.05 0.05 0.03 -0.03 0.13 -0.10 -0.24 -0.07 -0.28 19 8 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.02 -0.01 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 -0.01 0.00 -0.03 0.02 0.01 -0.02 -0.01 22 8 -0.01 0.01 -0.01 0.02 0.05 -0.01 -0.01 -0.05 0.01 23 8 -0.01 -0.03 0.02 -0.01 -0.07 0.04 0.01 0.05 -0.03 34 35 36 A A A Frequencies -- 1249.5148 1284.3752 1321.9737 Red. masses -- 4.0125 2.6953 1.6957 Frc consts -- 3.6911 2.6197 1.7460 IR Inten -- 18.2768 18.7195 5.2194 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.10 -0.05 -0.11 0.27 0.00 0.08 0.08 -0.10 2 6 -0.02 0.05 0.02 0.06 -0.04 -0.07 0.00 0.02 -0.01 3 1 0.09 0.11 -0.18 -0.11 -0.06 0.04 0.02 0.08 -0.17 4 1 -0.04 -0.13 0.03 0.07 0.31 -0.16 -0.03 0.08 -0.15 5 6 0.05 -0.16 -0.02 -0.14 0.06 0.27 -0.05 -0.14 0.13 6 6 0.01 0.08 0.00 0.05 0.00 -0.09 0.03 0.02 -0.03 7 1 -0.02 -0.08 -0.15 -0.29 0.04 -0.11 0.65 -0.08 0.00 8 1 -0.12 0.00 0.16 0.38 -0.08 0.01 -0.46 0.03 0.04 9 6 -0.03 -0.11 -0.04 0.02 -0.06 0.08 -0.06 0.05 -0.04 10 1 0.10 0.52 0.43 -0.13 0.04 0.13 0.26 0.08 0.03 11 6 0.02 0.05 -0.01 -0.02 0.03 -0.05 0.01 -0.02 0.02 12 1 0.07 -0.10 -0.11 0.16 -0.03 -0.05 -0.04 0.00 0.03 13 1 -0.11 0.03 0.08 0.05 -0.04 0.12 -0.01 0.03 -0.11 14 1 0.00 -0.11 0.02 -0.12 -0.07 0.10 0.07 0.08 -0.07 15 6 -0.02 0.06 0.01 0.06 -0.01 -0.08 0.02 0.05 -0.04 16 1 0.15 0.00 0.12 -0.27 -0.04 0.08 -0.07 -0.02 0.16 17 1 -0.01 -0.11 -0.12 -0.30 0.12 -0.05 -0.12 -0.04 -0.12 18 1 -0.10 -0.13 -0.06 0.16 -0.01 0.17 -0.01 -0.19 0.06 19 8 -0.01 0.03 0.00 0.02 -0.03 -0.05 0.01 0.01 -0.02 20 8 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 21 1 -0.01 0.05 -0.04 0.01 -0.07 0.10 0.00 0.00 0.02 22 8 0.03 0.21 -0.17 0.00 0.03 -0.04 0.00 -0.04 0.04 23 8 -0.03 -0.21 0.19 0.00 -0.03 0.03 0.00 0.03 -0.03 37 38 39 A A A Frequencies -- 1334.9009 1396.7627 1407.8244 Red. masses -- 1.3319 1.4897 1.3007 Frc consts -- 1.3983 1.7124 1.5189 IR Inten -- 6.1178 5.1708 17.5030 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.05 -0.09 0.02 0.00 -0.03 -0.15 -0.30 0.15 2 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.06 -0.08 3 1 0.09 -0.01 0.01 0.09 0.02 -0.03 -0.05 -0.09 0.40 4 1 -0.01 0.06 0.01 0.01 0.06 0.04 0.07 -0.25 0.22 5 6 0.07 0.04 0.04 0.04 0.00 0.01 0.00 -0.01 0.04 6 6 -0.08 0.02 -0.02 -0.08 0.03 0.01 0.02 0.00 -0.02 7 1 0.08 -0.01 -0.03 0.17 -0.08 -0.05 -0.04 0.04 0.01 8 1 0.56 -0.07 0.07 0.39 -0.02 0.01 -0.04 -0.02 0.05 9 6 -0.09 0.00 -0.02 0.04 -0.07 -0.08 -0.02 0.00 0.00 10 1 0.69 -0.22 -0.06 -0.09 0.66 0.44 0.14 0.03 0.04 11 6 0.01 -0.03 0.05 0.03 0.03 -0.02 -0.01 0.00 0.01 12 1 -0.11 -0.03 0.02 -0.12 0.04 -0.04 0.04 -0.05 -0.02 13 1 0.03 0.04 -0.13 -0.17 0.00 0.12 0.05 0.02 -0.06 14 1 0.15 -0.01 -0.14 -0.10 -0.05 0.15 0.04 -0.01 -0.05 15 6 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.08 -0.01 -0.08 16 1 -0.03 0.01 -0.07 0.06 -0.01 0.00 0.30 -0.15 0.29 17 1 -0.04 0.00 -0.01 0.03 0.00 0.00 0.33 0.18 0.16 18 1 -0.02 0.05 -0.05 0.02 0.03 0.04 0.16 0.07 0.34 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.03 0.02 0.01 -0.08 0.07 0.00 -0.04 0.04 22 8 0.00 0.02 -0.02 -0.01 -0.06 0.07 0.00 -0.01 0.01 23 8 0.00 -0.01 0.01 0.01 0.04 -0.05 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1412.9921 1419.4857 1427.0926 Red. masses -- 1.4958 1.2974 1.2929 Frc consts -- 1.7596 1.5402 1.5514 IR Inten -- 18.2303 13.4986 15.7812 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.10 -0.08 -0.05 -0.07 0.06 -0.12 -0.31 0.14 2 6 -0.02 -0.02 0.02 0.01 0.02 -0.01 0.01 0.07 -0.08 3 1 0.11 0.04 -0.14 -0.07 -0.02 0.09 -0.07 -0.08 0.39 4 1 0.00 0.13 -0.02 0.01 -0.10 0.04 0.06 -0.29 0.21 5 6 0.05 -0.01 0.02 -0.02 0.00 -0.02 0.01 -0.02 0.03 6 6 -0.12 0.00 0.00 0.04 0.01 0.00 -0.07 0.00 -0.01 7 1 0.46 -0.05 0.06 -0.18 0.03 -0.01 0.33 0.02 0.08 8 1 0.19 -0.02 -0.02 -0.05 0.00 0.03 0.14 -0.05 0.07 9 6 0.11 0.01 0.02 -0.01 -0.03 -0.03 0.04 0.01 0.00 10 1 -0.45 -0.15 -0.20 0.10 0.25 0.19 -0.17 -0.10 -0.11 11 6 -0.08 0.03 0.03 -0.09 0.05 0.07 0.01 -0.01 -0.01 12 1 0.28 -0.14 -0.03 0.31 -0.36 -0.18 -0.04 0.09 0.06 13 1 0.32 0.01 -0.06 0.43 0.09 -0.25 -0.08 -0.03 0.07 14 1 0.12 -0.10 -0.23 0.20 -0.20 -0.31 -0.04 0.05 0.05 15 6 -0.04 0.00 -0.04 0.04 0.00 0.04 0.06 0.02 0.04 16 1 0.13 -0.05 0.09 -0.15 0.07 -0.12 -0.30 0.11 -0.16 17 1 0.15 0.04 0.04 -0.15 -0.08 -0.07 -0.22 -0.14 -0.14 18 1 0.06 0.02 0.16 -0.08 -0.04 -0.16 -0.13 -0.16 -0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.08 0.08 22 8 0.00 0.02 -0.03 0.00 -0.03 0.03 0.00 0.01 -0.01 23 8 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 1453.1619 1468.8200 1483.9107 Red. masses -- 1.1153 1.0759 1.0607 Frc consts -- 1.3877 1.3675 1.3762 IR Inten -- 45.7926 4.3866 2.3940 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.03 0.02 0.03 0.16 -0.05 0.09 -0.33 -0.01 2 6 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.04 -0.01 0.01 3 1 -0.07 -0.01 0.03 -0.19 0.00 -0.09 0.49 0.01 0.09 4 1 0.01 -0.06 0.03 -0.04 -0.12 -0.06 0.00 0.36 -0.07 5 6 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.03 6 6 -0.01 0.00 -0.02 0.00 -0.02 -0.07 0.01 -0.01 -0.02 7 1 0.05 0.10 0.09 0.03 0.47 0.39 -0.04 0.22 0.18 8 1 0.05 -0.08 0.13 -0.05 -0.28 0.51 -0.03 -0.13 0.23 9 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 10 1 -0.01 0.05 0.04 -0.02 0.03 0.01 -0.03 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 12 1 -0.02 -0.01 -0.01 -0.05 -0.06 -0.05 -0.05 -0.09 -0.08 13 1 -0.02 0.00 0.00 -0.02 0.03 -0.08 -0.02 0.05 -0.11 14 1 -0.02 -0.01 0.02 -0.04 0.02 0.07 -0.05 0.02 0.08 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 -0.02 16 1 -0.02 0.00 0.01 0.16 0.05 -0.18 -0.25 -0.08 0.29 17 1 -0.03 0.01 0.00 0.02 -0.13 -0.09 0.04 0.22 0.17 18 1 0.00 0.00 -0.02 0.07 0.12 0.11 -0.10 -0.19 -0.13 19 8 -0.04 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.04 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.05 0.69 -0.67 0.02 -0.15 0.12 0.00 -0.02 0.01 22 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1493.8674 1497.6673 1500.6998 Red. masses -- 1.0482 1.0581 1.0531 Frc consts -- 1.3783 1.3984 1.3974 IR Inten -- 7.6250 7.4061 0.9721 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.09 -0.06 0.16 -0.31 -0.08 0.24 0.09 -0.21 2 6 -0.01 0.01 0.01 -0.02 0.02 0.00 0.01 0.02 0.03 3 1 0.05 -0.01 0.06 0.27 -0.02 0.19 -0.34 -0.04 0.08 4 1 -0.04 0.01 -0.10 -0.05 0.13 -0.17 -0.16 -0.36 -0.26 5 6 -0.01 0.00 0.00 -0.03 -0.02 0.03 0.03 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.00 7 1 0.00 0.09 0.08 0.03 -0.04 -0.03 0.03 -0.01 0.00 8 1 -0.05 -0.05 0.10 -0.04 0.02 -0.04 0.03 0.00 -0.01 9 6 -0.02 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 0.00 10 1 0.08 0.03 0.00 -0.04 0.00 0.00 -0.05 0.01 0.00 11 6 -0.02 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.10 0.36 0.23 0.08 -0.02 0.00 -0.01 -0.05 -0.04 13 1 0.32 -0.23 0.54 -0.07 0.02 -0.05 -0.01 0.03 -0.06 14 1 0.12 -0.47 -0.18 0.01 0.11 -0.01 -0.03 0.02 0.04 15 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 -0.03 -0.02 16 1 0.01 -0.01 0.03 0.41 0.03 -0.21 -0.04 -0.14 0.35 17 1 -0.04 0.04 0.03 -0.38 -0.03 -0.07 -0.22 0.39 0.25 18 1 0.00 0.04 -0.03 0.12 0.54 -0.07 -0.09 0.14 -0.30 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.04 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1507.5861 1525.3549 3057.2170 Red. masses -- 1.0537 1.0576 1.0362 Frc consts -- 1.4110 1.4498 5.7059 IR Inten -- 4.8647 9.2334 13.2939 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 0.01 -0.40 0.20 0.29 0.15 0.05 0.17 2 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.02 -0.01 3 1 -0.01 0.00 -0.03 0.02 0.06 -0.27 0.02 -0.26 -0.08 4 1 0.00 0.01 0.01 0.21 0.14 0.44 -0.21 0.04 0.08 5 6 0.00 0.00 -0.01 0.01 -0.04 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 7 1 -0.06 0.08 0.05 0.06 0.04 0.04 0.01 0.03 -0.04 8 1 0.03 -0.05 0.09 -0.05 -0.03 0.06 -0.01 -0.08 -0.04 9 6 -0.01 -0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.01 0.08 0.07 0.04 -0.02 -0.02 0.00 0.01 -0.01 11 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.54 0.23 0.30 -0.05 0.02 0.01 0.00 0.00 0.00 13 1 -0.30 -0.05 0.16 0.03 -0.01 0.03 0.00 0.00 0.00 14 1 0.22 0.46 -0.36 0.00 -0.05 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.01 -0.03 16 1 -0.05 -0.02 0.06 0.13 -0.08 0.16 0.03 0.57 0.20 17 1 0.02 0.05 0.04 -0.30 0.23 0.13 -0.08 -0.27 0.33 18 1 -0.02 -0.04 -0.03 -0.03 0.27 -0.26 0.43 -0.13 -0.22 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3060.4620 3062.3496 3071.6383 Red. masses -- 1.0373 1.0354 1.0605 Frc consts -- 5.7244 5.7211 5.8953 IR Inten -- 11.0686 9.8336 17.1386 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.09 -0.35 0.08 0.02 0.08 -0.06 -0.02 -0.07 2 6 -0.01 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 3 1 -0.05 0.53 0.16 0.01 -0.13 -0.04 -0.01 0.08 0.02 4 1 0.43 -0.08 -0.15 -0.10 0.02 0.04 0.07 -0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.03 -0.06 7 1 0.02 0.09 -0.09 0.01 0.05 -0.05 -0.07 -0.36 0.38 8 1 -0.02 -0.18 -0.09 -0.01 -0.11 -0.05 0.06 0.71 0.34 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 0.01 0.00 -0.01 0.04 -0.01 -0.02 0.01 0.00 0.00 12 1 -0.01 -0.07 0.09 -0.07 -0.34 0.43 -0.02 -0.07 0.09 13 1 0.02 0.12 0.04 0.07 0.53 0.19 0.01 0.08 0.03 14 1 -0.09 0.00 -0.07 -0.44 -0.02 -0.33 -0.10 0.00 -0.07 15 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.01 0.24 0.08 0.00 -0.07 -0.03 0.01 0.09 0.03 17 1 -0.03 -0.12 0.15 0.01 0.04 -0.05 -0.01 -0.05 0.07 18 1 0.18 -0.06 -0.09 -0.06 0.02 0.03 0.10 -0.03 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3107.4593 3121.1086 3133.4044 Red. masses -- 1.0899 1.0967 1.1020 Frc consts -- 6.2009 6.2944 6.3746 IR Inten -- 2.3559 6.7720 8.1325 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.01 -0.05 -0.02 -0.01 -0.03 -0.08 -0.01 -0.08 2 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.02 3 1 0.01 -0.07 -0.02 0.00 -0.03 -0.01 0.02 -0.24 -0.07 4 1 -0.03 0.01 0.01 -0.04 0.01 0.02 0.20 -0.03 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.02 0.01 0.07 -0.03 0.00 -0.01 0.00 7 1 0.06 0.29 -0.32 -0.09 -0.46 0.51 0.01 0.04 -0.05 8 1 0.02 0.27 0.14 -0.03 -0.38 -0.20 0.00 0.06 0.03 9 6 0.01 0.04 -0.06 0.01 0.03 -0.03 0.00 0.00 0.00 10 1 -0.11 -0.48 0.65 -0.06 -0.29 0.40 0.00 0.02 -0.03 11 6 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 12 1 0.02 0.08 -0.10 0.02 0.12 -0.15 0.00 -0.02 0.02 13 1 0.01 0.04 0.02 0.02 0.11 0.04 0.00 -0.03 -0.01 14 1 -0.07 0.00 -0.05 -0.03 -0.01 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.07 -0.02 16 1 0.00 -0.03 -0.01 0.01 0.08 0.03 0.05 0.62 0.22 17 1 0.00 -0.01 0.02 0.01 0.04 -0.06 0.05 0.12 -0.19 18 1 0.02 0.00 -0.01 -0.04 0.01 0.02 -0.53 0.14 0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.6808 3143.5337 3144.0124 Red. masses -- 1.1019 1.1025 1.1024 Frc consts -- 6.3996 6.4191 6.4205 IR Inten -- 20.9874 24.3554 7.9593 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.09 0.39 0.25 0.07 0.29 0.30 0.09 0.35 2 6 0.00 -0.07 -0.06 -0.05 0.00 -0.01 -0.07 0.01 -0.01 3 1 -0.06 0.67 0.19 -0.01 -0.03 -0.01 0.00 -0.09 -0.03 4 1 -0.29 0.03 0.10 0.41 -0.07 -0.16 0.55 -0.09 -0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.02 -0.03 0.00 0.02 -0.02 -0.01 -0.04 0.04 8 1 0.00 0.05 0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.04 0.05 0.00 0.01 -0.01 -0.01 -0.04 0.06 11 6 0.00 0.00 0.01 -0.04 -0.06 -0.03 0.03 0.03 0.03 12 1 0.01 0.02 -0.02 0.02 0.11 -0.16 0.00 0.00 0.01 13 1 0.00 -0.03 -0.01 0.07 0.59 0.21 -0.05 -0.40 -0.14 14 1 -0.06 0.00 -0.04 0.35 0.00 0.26 -0.35 0.00 -0.25 15 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.02 0.23 0.08 0.00 -0.04 -0.01 -0.01 -0.09 -0.03 17 1 0.02 0.07 -0.09 -0.01 -0.05 0.06 -0.02 -0.06 0.08 18 1 -0.15 0.04 0.08 -0.01 0.00 0.01 0.03 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3150.2168 3151.0469 3715.2311 Red. masses -- 1.1027 1.1024 1.0688 Frc consts -- 6.4474 6.4489 8.6917 IR Inten -- 12.9176 20.3967 58.2652 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.02 0.08 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 4 1 0.09 -0.02 -0.04 -0.08 0.01 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.04 0.05 -0.01 -0.04 0.05 0.00 0.00 0.00 8 1 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 9 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.03 -0.14 0.20 -0.01 -0.05 0.07 0.00 0.00 0.00 11 6 -0.02 0.05 -0.06 -0.01 0.02 -0.02 0.00 0.00 0.00 12 1 -0.11 -0.44 0.56 -0.04 -0.14 0.18 0.00 0.00 0.00 13 1 -0.03 -0.20 -0.09 -0.01 -0.07 -0.03 0.00 0.00 0.00 14 1 0.40 0.02 0.29 0.13 0.01 0.09 0.00 0.00 0.00 15 6 -0.01 -0.01 0.02 0.05 0.04 -0.06 0.00 0.00 0.00 16 1 0.00 0.03 0.02 0.00 -0.13 -0.06 0.00 0.00 0.00 17 1 0.04 0.15 -0.19 -0.13 -0.48 0.61 0.00 0.00 0.00 18 1 0.14 -0.04 -0.07 -0.43 0.14 0.21 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.24 0.11 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 972.931691740.371062145.56403 X 0.99995 -0.00554 -0.00817 Y 0.00544 0.99990 -0.01315 Z 0.00824 0.01310 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08902 0.04977 0.04037 Rotational constants (GHZ): 1.85495 1.03699 0.84115 Zero-point vibrational energy 509855.5 (Joules/Mol) 121.85838 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.48 178.41 201.90 246.17 287.26 (Kelvin) 312.29 325.81 328.21 372.14 441.95 451.12 516.39 523.46 564.14 602.79 667.51 775.61 816.59 892.17 1130.00 1156.90 1270.74 1296.92 1350.98 1366.74 1428.48 1467.56 1489.69 1507.04 1603.48 1645.44 1723.36 1768.65 1797.77 1847.93 1902.02 1920.62 2009.63 2025.54 2032.98 2042.32 2053.27 2090.77 2113.30 2135.01 2149.34 2154.81 2159.17 2169.08 2194.64 4398.65 4403.32 4406.03 4419.40 4470.94 4490.57 4508.26 4517.29 4522.84 4523.53 4532.45 4533.65 5345.38 Zero-point correction= 0.194194 (Hartree/Particle) Thermal correction to Energy= 0.206034 Thermal correction to Enthalpy= 0.206978 Thermal correction to Gibbs Free Energy= 0.156725 Sum of electronic and zero-point Energies= -536.992817 Sum of electronic and thermal Energies= -536.980976 Sum of electronic and thermal Enthalpies= -536.980032 Sum of electronic and thermal Free Energies= -537.030286 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.288 43.843 105.768 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.675 Vibrational 127.511 37.882 33.807 Vibration 1 0.595 1.980 5.096 Vibration 2 0.610 1.929 3.037 Vibration 3 0.615 1.913 2.799 Vibration 4 0.626 1.878 2.423 Vibration 5 0.638 1.840 2.136 Vibration 6 0.646 1.815 1.984 Vibration 7 0.650 1.801 1.907 Vibration 8 0.651 1.798 1.894 Vibration 9 0.667 1.748 1.671 Vibration 10 0.697 1.660 1.378 Vibration 11 0.701 1.648 1.344 Vibration 12 0.734 1.557 1.127 Vibration 13 0.737 1.547 1.106 Vibration 14 0.760 1.487 0.992 Vibration 15 0.782 1.429 0.896 Vibration 16 0.821 1.330 0.755 Vibration 17 0.894 1.164 0.567 Vibration 18 0.924 1.101 0.509 Vibration 19 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.816122D-72 -72.088245 -165.989318 Total V=0 0.171578D+18 17.234461 39.683814 Vib (Bot) 0.835903D-86 -86.077844 -198.201561 Vib (Bot) 1 0.476333D+01 0.677911 1.560948 Vib (Bot) 2 0.164644D+01 0.216545 0.498614 Vib (Bot) 3 0.144887D+01 0.161028 0.370781 Vib (Bot) 4 0.117740D+01 0.070925 0.163311 Vib (Bot) 5 0.998830D+00 -0.000508 -0.001170 Vib (Bot) 6 0.912425D+00 -0.039803 -0.091650 Vib (Bot) 7 0.871124D+00 -0.059920 -0.137972 Vib (Bot) 8 0.864121D+00 -0.063425 -0.146042 Vib (Bot) 9 0.751441D+00 -0.124105 -0.285763 Vib (Bot) 10 0.616608D+00 -0.209991 -0.483521 Vib (Bot) 11 0.601842D+00 -0.220518 -0.507761 Vib (Bot) 12 0.511059D+00 -0.291529 -0.671270 Vib (Bot) 13 0.502506D+00 -0.298859 -0.688147 Vib (Bot) 14 0.457187D+00 -0.339906 -0.782663 Vib (Bot) 15 0.419442D+00 -0.377328 -0.868830 Vib (Bot) 16 0.365415D+00 -0.437214 -1.006721 Vib (Bot) 17 0.294159D+00 -0.531418 -1.223635 Vib (Bot) 18 0.271823D+00 -0.565713 -1.302603 Vib (Bot) 19 0.235815D+00 -0.627429 -1.444708 Vib (V=0) 0.175736D+04 3.244862 7.471570 Vib (V=0) 1 0.528950D+01 0.723415 1.665724 Vib (V=0) 2 0.222068D+01 0.346487 0.797816 Vib (V=0) 3 0.203271D+01 0.308076 0.709372 Vib (V=0) 4 0.177917D+01 0.250218 0.576147 Vib (V=0) 5 0.161699D+01 0.208707 0.480565 Vib (V=0) 6 0.154044D+01 0.187645 0.432069 Vib (V=0) 7 0.150442D+01 0.177369 0.408406 Vib (V=0) 8 0.149835D+01 0.175614 0.404366 Vib (V=0) 9 0.140259D+01 0.146930 0.338318 Vib (V=0) 10 0.129385D+01 0.111886 0.257626 Vib (V=0) 11 0.128244D+01 0.108037 0.248765 Vib (V=0) 12 0.121497D+01 0.084565 0.194719 Vib (V=0) 13 0.120888D+01 0.082384 0.189695 Vib (V=0) 14 0.117751D+01 0.070965 0.163402 Vib (V=0) 15 0.115263D+01 0.061692 0.142050 Vib (V=0) 16 0.111930D+01 0.048945 0.112700 Vib (V=0) 17 0.108011D+01 0.033469 0.077064 Vib (V=0) 18 0.106911D+01 0.029023 0.066828 Vib (V=0) 19 0.105282D+01 0.022354 0.051471 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.682306D+06 5.833979 13.433234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000954 0.000002113 0.000001301 2 6 0.000000151 -0.000004189 -0.000001044 3 1 0.000000980 -0.000001516 -0.000001355 4 1 0.000000965 -0.000001434 0.000000830 5 6 0.000000435 0.000005962 -0.000000353 6 6 -0.000002885 -0.000006985 0.000008718 7 1 0.000002985 -0.000003039 -0.000002373 8 1 0.000001678 -0.000002431 -0.000001539 9 6 -0.000000398 0.000029627 -0.000016962 10 1 0.000002940 -0.000002271 -0.000003389 11 6 -0.000005912 -0.000002571 0.000001420 12 1 -0.000000987 0.000002068 0.000000144 13 1 0.000000456 0.000002344 -0.000001377 14 1 0.000001624 0.000000283 -0.000002206 15 6 -0.000001755 -0.000000903 0.000003899 16 1 0.000000204 -0.000000779 0.000000938 17 1 -0.000001136 -0.000000999 0.000001551 18 1 -0.000001577 -0.000000374 0.000000785 19 8 0.000000300 -0.000007240 -0.000008087 20 8 -0.000008673 0.000013461 0.000008021 21 1 0.000006310 -0.000000015 0.000001623 22 8 0.000006334 -0.000028860 0.000003825 23 8 -0.000001084 0.000007746 0.000005632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029627 RMS 0.000006576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024485 RMS 0.000003719 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 --- 0.00193 0.00228 0.00282 0.00311 0.00495 Eigenvalues --- 0.00988 0.01977 0.02597 0.03703 0.03802 Eigenvalues --- 0.04107 0.04422 0.04446 0.04497 0.04532 Eigenvalues --- 0.04546 0.04610 0.05244 0.05903 0.06444 Eigenvalues --- 0.06983 0.07602 0.07904 0.11007 0.12177 Eigenvalues --- 0.12486 0.12570 0.13235 0.13660 0.14045 Eigenvalues --- 0.14395 0.14838 0.15125 0.17423 0.18067 Eigenvalues --- 0.18927 0.20244 0.22110 0.23552 0.24541 Eigenvalues --- 0.27118 0.27567 0.28977 0.31154 0.31659 Eigenvalues --- 0.33159 0.33706 0.33778 0.34164 0.34226 Eigenvalues --- 0.34326 0.34396 0.34437 0.34460 0.34587 Eigenvalues --- 0.34948 0.34971 0.35061 0.35686 0.38034 Eigenvalues --- 0.45864 0.49767 0.53793 Angle between quadratic step and forces= 76.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022605 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R2 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R3 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R4 2.87932 0.00000 0.00000 0.00002 0.00002 2.87934 R5 2.90240 0.00000 0.00000 0.00001 0.00001 2.90241 R6 2.88177 0.00000 0.00000 0.00000 0.00000 2.88177 R7 2.70849 0.00001 0.00000 0.00000 0.00000 2.70849 R8 2.06082 0.00000 0.00000 -0.00001 -0.00001 2.06080 R9 2.06337 0.00000 0.00000 0.00000 0.00000 2.06338 R10 2.86989 0.00000 0.00000 0.00002 0.00002 2.86991 R11 2.05799 0.00000 0.00000 0.00002 0.00002 2.05801 R12 2.86384 0.00000 0.00000 0.00003 0.00003 2.86387 R13 2.77204 -0.00002 0.00000 -0.00014 -0.00014 2.77190 R14 2.05789 0.00000 0.00000 0.00000 0.00000 2.05789 R15 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05842 R16 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R17 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R18 2.05610 0.00000 0.00000 0.00000 0.00000 2.05610 R19 2.05823 0.00000 0.00000 0.00000 0.00000 2.05822 R20 2.68219 0.00002 0.00000 0.00004 0.00004 2.68224 R21 1.82981 -0.00001 0.00000 -0.00001 -0.00001 1.82980 R22 2.45232 0.00001 0.00000 0.00003 0.00003 2.45234 A1 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A2 1.88318 0.00000 0.00000 0.00001 0.00001 1.88319 A3 1.94370 0.00000 0.00000 -0.00004 -0.00004 1.94366 A4 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89407 A5 1.92055 0.00000 0.00000 0.00002 0.00002 1.92057 A6 1.92021 0.00000 0.00000 0.00002 0.00002 1.92023 A7 1.96611 0.00000 0.00000 -0.00004 -0.00004 1.96607 A8 1.93066 0.00000 0.00000 0.00002 0.00002 1.93068 A9 1.78577 0.00000 0.00000 0.00000 0.00000 1.78576 A10 1.90752 0.00000 0.00000 -0.00001 -0.00001 1.90751 A11 1.94662 0.00000 0.00000 0.00003 0.00003 1.94665 A12 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A13 1.90341 0.00000 0.00000 -0.00002 -0.00002 1.90339 A14 1.87918 0.00000 0.00000 -0.00002 -0.00002 1.87916 A15 2.05659 -0.00001 0.00000 -0.00003 -0.00003 2.05656 A16 1.85562 0.00000 0.00000 0.00003 0.00003 1.85565 A17 1.89724 0.00001 0.00000 0.00005 0.00005 1.89729 A18 1.86157 0.00000 0.00000 0.00000 0.00000 1.86157 A19 1.94351 0.00000 0.00000 -0.00006 -0.00006 1.94345 A20 1.96956 0.00000 0.00000 -0.00003 -0.00003 1.96953 A21 1.94985 0.00000 0.00000 0.00006 0.00006 1.94991 A22 1.92547 0.00000 0.00000 0.00000 0.00000 1.92547 A23 1.76433 0.00000 0.00000 0.00003 0.00003 1.76435 A24 1.90036 0.00000 0.00000 0.00001 0.00001 1.90038 A25 1.92608 0.00000 0.00000 -0.00002 -0.00002 1.92605 A26 1.91274 0.00000 0.00000 0.00000 0.00000 1.91274 A27 1.93321 0.00000 0.00000 -0.00001 -0.00001 1.93321 A28 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A29 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A30 1.89365 0.00000 0.00000 0.00002 0.00002 1.89367 A31 1.92523 0.00000 0.00000 0.00001 0.00001 1.92524 A32 1.93500 0.00000 0.00000 0.00000 0.00000 1.93500 A33 1.91601 0.00000 0.00000 -0.00002 -0.00002 1.91599 A34 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A35 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A36 1.89376 0.00000 0.00000 0.00000 0.00000 1.89377 A37 1.92265 0.00001 0.00000 0.00001 0.00001 1.92266 A38 1.77285 0.00000 0.00000 -0.00002 -0.00002 1.77283 A39 1.96831 0.00000 0.00000 0.00001 0.00001 1.96832 D1 1.16685 0.00000 0.00000 0.00007 0.00007 1.16692 D2 -2.97568 0.00000 0.00000 0.00004 0.00004 -2.97564 D3 -0.92546 0.00000 0.00000 0.00006 0.00006 -0.92541 D4 -0.94300 0.00000 0.00000 0.00008 0.00008 -0.94292 D5 1.19765 0.00000 0.00000 0.00005 0.00005 1.19770 D6 -3.03532 0.00000 0.00000 0.00007 0.00007 -3.03525 D7 -3.02911 0.00000 0.00000 0.00007 0.00007 -3.02904 D8 -0.88846 0.00000 0.00000 0.00004 0.00004 -0.88842 D9 1.16176 0.00000 0.00000 0.00006 0.00006 1.16181 D10 -3.08349 0.00000 0.00000 -0.00007 -0.00007 -3.08356 D11 1.19320 0.00000 0.00000 -0.00009 -0.00009 1.19311 D12 -0.91098 0.00000 0.00000 -0.00004 -0.00004 -0.91102 D13 1.04612 0.00000 0.00000 -0.00007 -0.00007 1.04605 D14 -0.96038 0.00000 0.00000 -0.00009 -0.00009 -0.96046 D15 -3.06455 0.00000 0.00000 -0.00004 -0.00004 -3.06459 D16 -1.08679 0.00000 0.00000 -0.00008 -0.00008 -1.08688 D17 -3.09329 0.00000 0.00000 -0.00010 -0.00010 -3.09339 D18 1.08572 0.00000 0.00000 -0.00005 -0.00005 1.08567 D19 -1.04578 0.00000 0.00000 0.00011 0.00011 -1.04567 D20 3.13542 0.00000 0.00000 0.00010 0.00010 3.13552 D21 1.04328 0.00000 0.00000 0.00010 0.00010 1.04338 D22 1.12865 0.00000 0.00000 0.00007 0.00007 1.12872 D23 -0.97334 0.00000 0.00000 0.00006 0.00006 -0.97328 D24 -3.06548 0.00000 0.00000 0.00006 0.00006 -3.06541 D25 -3.00858 0.00000 0.00000 0.00010 0.00010 -3.00848 D26 1.17262 0.00000 0.00000 0.00009 0.00009 1.17270 D27 -0.91952 0.00000 0.00000 0.00009 0.00009 -0.91943 D28 -3.08234 0.00000 0.00000 -0.00005 -0.00005 -3.08240 D29 1.09498 0.00000 0.00000 -0.00002 -0.00002 1.09496 D30 -1.02795 0.00000 0.00000 -0.00002 -0.00002 -1.02797 D31 0.86809 0.00000 0.00000 0.00038 0.00038 0.86847 D32 3.04463 0.00000 0.00000 0.00031 0.00031 3.04494 D33 -1.09036 0.00000 0.00000 0.00035 0.00035 -1.09001 D34 3.04366 0.00000 0.00000 0.00038 0.00038 3.04404 D35 -1.06298 0.00000 0.00000 0.00030 0.00030 -1.06268 D36 1.08521 0.00000 0.00000 0.00035 0.00035 1.08556 D37 -1.24521 0.00000 0.00000 0.00044 0.00044 -1.24477 D38 0.93133 0.00000 0.00000 0.00036 0.00036 0.93170 D39 3.07953 0.00000 0.00000 0.00041 0.00041 3.07994 D40 0.99456 0.00000 0.00000 0.00032 0.00032 0.99488 D41 -1.09341 0.00000 0.00000 0.00033 0.00033 -1.09308 D42 3.10100 0.00000 0.00000 0.00032 0.00032 3.10132 D43 -3.10227 0.00000 0.00000 0.00021 0.00021 -3.10206 D44 1.09294 0.00000 0.00000 0.00023 0.00023 1.09317 D45 -0.99583 0.00000 0.00000 0.00021 0.00021 -0.99562 D46 -1.18092 0.00000 0.00000 0.00026 0.00026 -1.18066 D47 3.01430 0.00000 0.00000 0.00027 0.00027 3.01456 D48 0.92553 0.00000 0.00000 0.00025 0.00025 0.92577 D49 -1.02129 0.00000 0.00000 -0.00017 -0.00017 -1.02146 D50 -3.08988 0.00000 0.00000 -0.00014 -0.00014 -3.09002 D51 1.16574 0.00000 0.00000 -0.00015 -0.00015 1.16558 D52 -1.77270 0.00000 0.00000 -0.00008 -0.00008 -1.77278 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-6.779456D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5237 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5359 -DE/DX = 0.0 ! ! R6 R(5,15) 1.525 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4333 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5187 -DE/DX = 0.0 ! ! R11 R(9,10) 1.089 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5155 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4669 -DE/DX = 0.0 ! ! R14 R(11,12) 1.089 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,17) 1.088 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4194 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9683 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2977 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.921 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8983 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3659 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.523 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0395 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0198 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.6496 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6186 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.3169 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.2931 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.5334 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.2834 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.0573 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.669 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.8342 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.3193 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.704 -DE/DX = 0.0 ! ! A18 A(8,6,9) 106.6601 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.3551 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.8476 -DE/DX = 0.0 ! ! A21 A(6,9,22) 111.7181 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.3213 -DE/DX = 0.0 ! ! A23 A(10,9,22) 101.0884 -DE/DX = 0.0 ! ! A24 A(11,9,22) 108.8828 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.356 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.592 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.765 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.667 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.9119 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4981 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.3077 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8675 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.7792 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6803 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6463 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5047 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.1597 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.5771 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.7761 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 66.8556 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -170.494 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -53.0252 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -54.0302 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 68.6202 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -173.9109 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -173.5554 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -50.9051 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 66.5638 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -176.6709 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 68.3654 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -52.195 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 59.9381 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -55.0255 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -175.586 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -62.2687 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -177.2324 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 62.2072 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.9188 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.6461 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 59.7753 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.667 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.7681 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.6389 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -172.3789 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 67.186 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -52.6848 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.6052 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 62.7377 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.8971 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.7377 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 174.4443 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -62.4732 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 174.389 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -60.9044 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 62.1781 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.3451 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 53.3615 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 176.444 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 56.984 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -62.6478 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 177.6744 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -177.7472 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 62.621 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -57.0568 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -67.6617 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 172.7065 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 53.0287 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) -58.5154 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) -177.037 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) 66.7918 -DE/DX = 0.0 ! ! 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COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 4 days 13 hours 1 minutes 13.6 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 06:03:23 2017.