Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496758/Gau-17321.inp" -scrdir="/scratch/9496758/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r055-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M055 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.38214 -1.95946 0.03337 6 -2.3761 -1.07912 -0.62213 1 -1.88187 -1.36093 -1.5577 1 -3.41357 -0.81769 -0.85076 6 -1.6796 0.10918 0.05889 6 -0.254 -0.24839 0.54167 1 -0.34063 -1.06335 1.27702 1 0.13517 0.62019 1.08419 6 0.74861 -0.67209 -0.54181 1 0.86703 0.11076 -1.29891 1 0.3966 -1.56973 -1.06583 6 2.13103 -1.00032 0.00916 1 2.09201 -1.71641 0.83598 1 2.80752 -1.36337 -0.76884 6 -1.68559 1.34191 -0.849 1 -1.1663 1.14703 -1.79178 1 -1.20079 2.1861 -0.34949 1 -2.71693 1.62662 -1.07696 8 -2.44924 0.50958 1.21274 1 -2.49384 -0.23217 1.83195 8 2.76863 0.17256 0.61221 8 3.17958 1.02853 -0.31033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(2,3) 1.095 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5365 estimate D2E/DX2 ! ! R5 R(5,6) 1.547 estimate D2E/DX2 ! ! R6 R(5,15) 1.531 estimate D2E/DX2 ! ! R7 R(5,19) 1.4436 estimate D2E/DX2 ! ! R8 R(6,7) 1.1011 estimate D2E/DX2 ! ! R9 R(6,8) 1.0955 estimate D2E/DX2 ! ! R10 R(6,9) 1.5358 estimate D2E/DX2 ! ! R11 R(9,10) 1.0955 estimate D2E/DX2 ! ! R12 R(9,11) 1.0974 estimate D2E/DX2 ! ! R13 R(9,12) 1.5239 estimate D2E/DX2 ! ! R14 R(12,13) 1.0945 estimate D2E/DX2 ! ! R15 R(12,14) 1.093 estimate D2E/DX2 ! ! R16 R(12,21) 1.4649 estimate D2E/DX2 ! ! R17 R(15,16) 1.0938 estimate D2E/DX2 ! ! R18 R(15,17) 1.0942 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 0.9673 estimate D2E/DX2 ! ! R21 R(21,22) 1.3239 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.838 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1341 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.982 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1175 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.9092 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.735 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1654 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.9829 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.0918 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.0103 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.8162 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.3931 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.8778 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3761 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.4357 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5015 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.5606 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.6445 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.1608 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.6797 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.3635 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8095 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.8017 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.705 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4388 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.0637 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.7913 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.0262 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.2017 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8323 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.4575 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.4126 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.6834 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6981 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3206 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.1835 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8783 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.4647 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.5279 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.339 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.8531 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.9935 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.1396 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.6255 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.982 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.8849 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.601 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -60.9569 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -175.3918 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 61.3116 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 173.47 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 59.0351 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -64.2616 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 59.1689 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -55.2661 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -178.5627 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -59.9161 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 179.1661 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 60.0382 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.3031 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.6148 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -173.7426 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -177.3088 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 61.7733 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -57.3545 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 60.8128 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -61.2324 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 179.5005 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 58.0458 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -60.4809 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 179.6686 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 179.9558 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 61.4291 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.4214 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -64.068 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 177.4053 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 57.5548 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 51.5973 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 176.1496 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -63.9467 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 175.0818 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -60.3658 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 59.5378 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -70.4945 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 54.0579 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 173.9615 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -73.4981 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 165.4367 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 49.4312 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.382141 -1.959461 0.033373 2 6 0 -2.376104 -1.079116 -0.622134 3 1 0 -1.881871 -1.360933 -1.557703 4 1 0 -3.413566 -0.817689 -0.850761 5 6 0 -1.679601 0.109183 0.058893 6 6 0 -0.254004 -0.248386 0.541674 7 1 0 -0.340629 -1.063353 1.277018 8 1 0 0.135167 0.620185 1.084190 9 6 0 0.748606 -0.672089 -0.541805 10 1 0 0.867025 0.110758 -1.298908 11 1 0 0.396598 -1.569729 -1.065832 12 6 0 2.131030 -1.000321 0.009163 13 1 0 2.092012 -1.716412 0.835975 14 1 0 2.807521 -1.363369 -0.768839 15 6 0 -1.685590 1.341909 -0.848997 16 1 0 -1.166298 1.147034 -1.791780 17 1 0 -1.200786 2.186103 -0.349489 18 1 0 -2.716930 1.626615 -1.076962 19 8 0 -2.449244 0.509575 1.212744 20 1 0 -2.493843 -0.232174 1.831949 21 8 0 2.768633 0.172558 0.612208 22 8 0 3.179576 1.028534 -0.310328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097603 0.000000 3 H 1.772013 1.094978 0.000000 4 H 1.774591 1.094048 1.772278 0.000000 5 C 2.184834 1.536544 2.194433 2.166379 0.000000 6 C 2.777610 2.558881 2.880121 3.499402 1.547016 7 H 2.552926 2.783915 3.240312 3.745762 2.156737 8 H 3.754415 3.479317 3.869479 4.290108 2.146099 9 C 3.433618 3.152132 2.902751 4.176162 2.620575 10 H 4.076501 3.520186 3.128782 4.402989 2.885989 11 H 3.013558 2.850517 2.340289 3.889623 2.897301 12 C 4.614027 4.551813 4.323018 5.613855 3.969179 13 H 4.552064 4.743025 4.652720 5.827879 4.261657 14 H 5.285022 5.193485 4.755282 6.245510 4.794561 15 C 3.487521 2.527773 2.801097 2.765821 1.530984 16 H 3.802600 2.790600 2.618537 3.129835 2.183027 17 H 4.327573 3.481000 3.808559 3.764364 2.170170 18 H 3.768935 2.764780 3.139089 2.551684 2.160745 19 O 2.737071 2.428182 3.390588 2.636209 1.443619 20 H 2.496172 2.598788 3.624686 2.895799 1.980718 21 O 5.604554 5.436783 5.356052 6.429654 4.482963 22 O 6.322890 5.950209 5.734435 6.868051 4.959146 6 7 8 9 10 6 C 0.000000 7 H 1.101093 0.000000 8 H 1.095533 1.760075 0.000000 9 C 1.535799 2.155838 2.165673 0.000000 10 H 2.184819 3.077720 2.544462 1.095480 0.000000 11 H 2.180208 2.507761 3.080043 1.097393 1.760586 12 C 2.556826 2.778584 2.786609 1.523942 2.131491 13 H 2.783075 2.557097 3.057865 2.189436 3.065431 14 H 3.511918 3.766482 3.809157 2.183699 2.493902 15 C 2.551949 3.480538 2.751954 3.174250 2.869494 16 H 2.867836 3.871054 3.200404 2.922072 2.334779 17 H 2.759946 3.734215 2.508447 3.465022 3.079658 18 H 3.493081 4.292314 3.717249 4.192896 3.897668 19 O 2.417420 2.631443 2.589969 3.834190 4.179126 20 H 2.584947 2.373844 2.863102 4.042488 4.606007 21 O 3.052622 3.411299 2.712615 2.475012 2.696720 22 O 3.761104 4.391754 3.373404 2.975788 2.677218 11 12 13 14 15 11 H 0.000000 12 C 2.118512 0.000000 13 H 2.552022 1.094498 0.000000 14 H 2.437896 1.093038 1.792211 0.000000 15 C 3.586107 4.559503 5.144194 5.245284 0.000000 16 H 3.217211 4.327459 5.071588 4.810381 1.093837 17 H 4.143797 4.624168 5.241895 5.370394 1.094169 18 H 4.462151 5.619891 6.161256 6.289237 1.093932 19 O 4.196931 4.970644 5.071487 5.921838 2.350898 20 H 4.305907 5.030114 4.921889 6.012334 3.212239 21 O 3.387910 1.464871 2.018934 2.065884 4.831418 22 O 3.881588 2.306030 3.167260 2.463708 4.904917 16 17 18 19 20 16 H 0.000000 17 H 1.777936 0.000000 18 H 1.773534 1.772269 0.000000 19 O 3.328584 2.609591 2.561677 0.000000 20 H 4.098293 3.504102 3.459281 0.967262 0.000000 21 O 4.713008 4.553626 5.921062 5.263123 5.417124 22 O 4.592969 4.530902 5.976137 5.854287 6.194063 21 22 21 O 0.000000 22 O 1.323874 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.382141 -1.959461 0.033373 2 6 0 -2.376104 -1.079116 -0.622134 3 1 0 -1.881871 -1.360933 -1.557703 4 1 0 -3.413566 -0.817689 -0.850761 5 6 0 -1.679601 0.109183 0.058893 6 6 0 -0.254004 -0.248386 0.541674 7 1 0 -0.340629 -1.063353 1.277018 8 1 0 0.135167 0.620185 1.084190 9 6 0 0.748606 -0.672089 -0.541805 10 1 0 0.867025 0.110758 -1.298908 11 1 0 0.396598 -1.569729 -1.065832 12 6 0 2.131030 -1.000321 0.009163 13 1 0 2.092012 -1.716412 0.835975 14 1 0 2.807521 -1.363369 -0.768839 15 6 0 -1.685590 1.341909 -0.848997 16 1 0 -1.166298 1.147034 -1.791780 17 1 0 -1.200786 2.186103 -0.349489 18 1 0 -2.716930 1.626615 -1.076962 19 8 0 -2.449244 0.509575 1.212744 20 1 0 -2.493843 -0.232174 1.831949 21 8 0 2.768633 0.172558 0.612208 22 8 0 3.179576 1.028534 -0.310328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9947223 0.7244183 0.6943366 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 482.9477338858 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 482.9330178710 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.043908704 A.U. after 19 cycles NFock= 19 Conv=0.45D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37460 -19.32669 -19.25258 -10.35918 -10.35464 Alpha occ. eigenvalues -- -10.30650 -10.29442 -10.28347 -10.27583 -1.29429 Alpha occ. eigenvalues -- -1.12396 -0.98900 -0.91177 -0.86229 -0.79548 Alpha occ. eigenvalues -- -0.78786 -0.71524 -0.66242 -0.61921 -0.60727 Alpha occ. eigenvalues -- -0.59427 -0.57852 -0.55369 -0.54205 -0.52581 Alpha occ. eigenvalues -- -0.50452 -0.48498 -0.47680 -0.47251 -0.46075 Alpha occ. eigenvalues -- -0.44528 -0.43329 -0.42984 -0.40600 -0.37386 Alpha occ. eigenvalues -- -0.37204 -0.36060 Alpha virt. eigenvalues -- 0.02422 0.03408 0.03484 0.04270 0.05111 Alpha virt. eigenvalues -- 0.05315 0.05703 0.05990 0.06389 0.07524 Alpha virt. eigenvalues -- 0.07877 0.08348 0.08728 0.09917 0.10553 Alpha virt. eigenvalues -- 0.10672 0.10978 0.11611 0.11981 0.12465 Alpha virt. eigenvalues -- 0.12840 0.13380 0.13569 0.14179 0.14427 Alpha virt. eigenvalues -- 0.14678 0.15016 0.15185 0.15507 0.16147 Alpha virt. eigenvalues -- 0.16875 0.17330 0.17741 0.18628 0.19023 Alpha virt. eigenvalues -- 0.19268 0.19345 0.19933 0.20761 0.21530 Alpha virt. eigenvalues -- 0.21820 0.22325 0.22746 0.23450 0.23897 Alpha virt. eigenvalues -- 0.24495 0.24691 0.25346 0.25828 0.26381 Alpha virt. eigenvalues -- 0.26641 0.26991 0.27207 0.27481 0.28351 Alpha virt. eigenvalues -- 0.28763 0.29063 0.29374 0.30150 0.30767 Alpha virt. eigenvalues -- 0.30957 0.31370 0.32161 0.32467 0.33101 Alpha virt. eigenvalues -- 0.33487 0.33650 0.34127 0.34758 0.35269 Alpha virt. eigenvalues -- 0.35985 0.36446 0.36801 0.37058 0.37351 Alpha virt. eigenvalues -- 0.37884 0.37972 0.38583 0.39154 0.39523 Alpha virt. eigenvalues -- 0.39903 0.40422 0.40689 0.41403 0.41627 Alpha virt. eigenvalues -- 0.42466 0.42860 0.43133 0.43435 0.43578 Alpha virt. eigenvalues -- 0.44067 0.44291 0.44805 0.45527 0.46384 Alpha virt. eigenvalues -- 0.46765 0.47416 0.48233 0.48756 0.48863 Alpha virt. eigenvalues -- 0.49098 0.49402 0.50304 0.51130 0.51266 Alpha virt. eigenvalues -- 0.51758 0.52387 0.52549 0.52910 0.53162 Alpha virt. eigenvalues -- 0.53802 0.54299 0.54702 0.55687 0.55740 Alpha virt. eigenvalues -- 0.56371 0.57286 0.57898 0.58208 0.58314 Alpha virt. eigenvalues -- 0.58971 0.59342 0.59917 0.60845 0.61140 Alpha virt. eigenvalues -- 0.61728 0.62342 0.62581 0.63049 0.64310 Alpha virt. eigenvalues -- 0.65176 0.66275 0.67114 0.67579 0.68714 Alpha virt. eigenvalues -- 0.68914 0.69208 0.69894 0.70561 0.70899 Alpha virt. eigenvalues -- 0.72091 0.72534 0.73187 0.73533 0.74650 Alpha virt. eigenvalues -- 0.75277 0.75690 0.76239 0.77260 0.78114 Alpha virt. eigenvalues -- 0.78475 0.78944 0.79306 0.79905 0.80770 Alpha virt. eigenvalues -- 0.81276 0.81491 0.82103 0.83083 0.83617 Alpha virt. eigenvalues -- 0.84455 0.84965 0.85250 0.85825 0.86291 Alpha virt. eigenvalues -- 0.86616 0.87175 0.87499 0.88014 0.88793 Alpha virt. eigenvalues -- 0.89120 0.89503 0.90650 0.90930 0.91813 Alpha virt. eigenvalues -- 0.92274 0.92720 0.94128 0.94598 0.94682 Alpha virt. eigenvalues -- 0.95314 0.95550 0.95920 0.96366 0.97590 Alpha virt. eigenvalues -- 0.97826 0.98605 0.99139 1.00319 1.00738 Alpha virt. eigenvalues -- 1.01601 1.02139 1.02965 1.03488 1.03643 Alpha virt. eigenvalues -- 1.04113 1.04965 1.05565 1.05828 1.06709 Alpha virt. eigenvalues -- 1.07195 1.07848 1.08224 1.08536 1.09553 Alpha virt. eigenvalues -- 1.09705 1.10286 1.10806 1.11777 1.12527 Alpha virt. eigenvalues -- 1.13049 1.14172 1.15381 1.16154 1.16824 Alpha virt. eigenvalues -- 1.16910 1.17371 1.18148 1.18799 1.18998 Alpha virt. eigenvalues -- 1.20098 1.20632 1.21546 1.21895 1.22616 Alpha virt. eigenvalues -- 1.23601 1.24095 1.25615 1.26361 1.26484 Alpha virt. eigenvalues -- 1.27434 1.28408 1.28825 1.29433 1.30131 Alpha virt. eigenvalues -- 1.31161 1.31993 1.32529 1.33363 1.33989 Alpha virt. eigenvalues -- 1.34924 1.35655 1.36601 1.37600 1.38870 Alpha virt. eigenvalues -- 1.38916 1.39924 1.40703 1.41359 1.41586 Alpha virt. eigenvalues -- 1.42136 1.43198 1.43571 1.44966 1.45409 Alpha virt. eigenvalues -- 1.46141 1.46821 1.48080 1.48745 1.49642 Alpha virt. eigenvalues -- 1.49692 1.50404 1.50651 1.51560 1.52463 Alpha virt. eigenvalues -- 1.53324 1.54573 1.55020 1.55508 1.55641 Alpha virt. eigenvalues -- 1.55813 1.56285 1.57426 1.58037 1.59236 Alpha virt. eigenvalues -- 1.59702 1.60905 1.61933 1.62297 1.62558 Alpha virt. eigenvalues -- 1.63309 1.63753 1.64186 1.64840 1.65883 Alpha virt. eigenvalues -- 1.66161 1.66919 1.67158 1.68348 1.69227 Alpha virt. eigenvalues -- 1.69727 1.70224 1.71001 1.71378 1.72756 Alpha virt. eigenvalues -- 1.73320 1.74029 1.74305 1.75333 1.75662 Alpha virt. eigenvalues -- 1.76526 1.76822 1.78034 1.78702 1.80429 Alpha virt. eigenvalues -- 1.80911 1.81405 1.81858 1.82301 1.83210 Alpha virt. eigenvalues -- 1.84094 1.85456 1.85696 1.87210 1.87831 Alpha virt. eigenvalues -- 1.89044 1.90319 1.91102 1.91715 1.92501 Alpha virt. eigenvalues -- 1.92799 1.93408 1.94408 1.94968 1.96086 Alpha virt. eigenvalues -- 1.97801 1.98286 1.99686 1.99981 2.00693 Alpha virt. eigenvalues -- 2.01943 2.02240 2.02608 2.04479 2.04521 Alpha virt. eigenvalues -- 2.05371 2.06035 2.07664 2.08214 2.09190 Alpha virt. eigenvalues -- 2.09607 2.10849 2.12167 2.13611 2.14635 Alpha virt. eigenvalues -- 2.15180 2.16033 2.17426 2.17902 2.18681 Alpha virt. eigenvalues -- 2.18917 2.19476 2.20299 2.21010 2.21844 Alpha virt. eigenvalues -- 2.23865 2.24586 2.25194 2.26363 2.27387 Alpha virt. eigenvalues -- 2.28551 2.29489 2.30114 2.31516 2.33816 Alpha virt. eigenvalues -- 2.34300 2.34850 2.36161 2.38200 2.39068 Alpha virt. eigenvalues -- 2.39337 2.40985 2.41516 2.44104 2.45387 Alpha virt. eigenvalues -- 2.45563 2.46689 2.48763 2.49543 2.50761 Alpha virt. eigenvalues -- 2.52512 2.53714 2.55853 2.57116 2.59213 Alpha virt. eigenvalues -- 2.61079 2.63043 2.63722 2.65760 2.67855 Alpha virt. eigenvalues -- 2.68955 2.69942 2.73237 2.74316 2.76414 Alpha virt. eigenvalues -- 2.78459 2.80144 2.81830 2.84440 2.87056 Alpha virt. eigenvalues -- 2.89595 2.91058 2.92390 2.94599 2.95902 Alpha virt. eigenvalues -- 2.97009 2.98388 3.00596 3.01788 3.04002 Alpha virt. eigenvalues -- 3.06957 3.09263 3.10160 3.13098 3.16436 Alpha virt. eigenvalues -- 3.19715 3.22077 3.26581 3.27406 3.29288 Alpha virt. eigenvalues -- 3.30314 3.31310 3.31983 3.33219 3.34283 Alpha virt. eigenvalues -- 3.36408 3.37054 3.39417 3.40412 3.42248 Alpha virt. eigenvalues -- 3.43452 3.45564 3.46835 3.47084 3.48921 Alpha virt. eigenvalues -- 3.49595 3.49819 3.51084 3.51608 3.52632 Alpha virt. eigenvalues -- 3.54246 3.54294 3.55895 3.56923 3.58950 Alpha virt. eigenvalues -- 3.59399 3.59892 3.60676 3.61617 3.62579 Alpha virt. eigenvalues -- 3.63804 3.66426 3.66767 3.68321 3.68989 Alpha virt. eigenvalues -- 3.69478 3.70421 3.71309 3.72078 3.74686 Alpha virt. eigenvalues -- 3.75106 3.75939 3.76868 3.77203 3.78768 Alpha virt. eigenvalues -- 3.79453 3.80395 3.81411 3.83075 3.83540 Alpha virt. eigenvalues -- 3.84769 3.85311 3.88345 3.88641 3.89554 Alpha virt. eigenvalues -- 3.90287 3.91320 3.91466 3.93317 3.95583 Alpha virt. eigenvalues -- 3.96753 3.96897 3.98262 3.99014 4.00037 Alpha virt. eigenvalues -- 4.02048 4.03257 4.04288 4.05746 4.06943 Alpha virt. eigenvalues -- 4.08120 4.08690 4.10137 4.11565 4.12451 Alpha virt. eigenvalues -- 4.12660 4.13891 4.15090 4.16739 4.18421 Alpha virt. eigenvalues -- 4.20446 4.21666 4.21916 4.24105 4.25118 Alpha virt. eigenvalues -- 4.25696 4.27151 4.28151 4.28618 4.30474 Alpha virt. eigenvalues -- 4.32102 4.33249 4.36652 4.37393 4.37987 Alpha virt. eigenvalues -- 4.40673 4.42276 4.43223 4.44594 4.45267 Alpha virt. eigenvalues -- 4.47398 4.48598 4.48941 4.50652 4.52150 Alpha virt. eigenvalues -- 4.53090 4.54473 4.55794 4.57782 4.58844 Alpha virt. eigenvalues -- 4.61734 4.62462 4.62716 4.63609 4.64498 Alpha virt. eigenvalues -- 4.65367 4.66218 4.66833 4.68949 4.70477 Alpha virt. eigenvalues -- 4.72254 4.72528 4.75083 4.75661 4.77556 Alpha virt. eigenvalues -- 4.79979 4.82024 4.82935 4.84626 4.86338 Alpha virt. eigenvalues -- 4.87488 4.89521 4.89726 4.90683 4.94182 Alpha virt. eigenvalues -- 4.96287 4.96848 4.98141 4.99491 5.00923 Alpha virt. eigenvalues -- 5.02940 5.04069 5.04613 5.05546 5.08425 Alpha virt. eigenvalues -- 5.10125 5.10584 5.12771 5.12974 5.15230 Alpha virt. eigenvalues -- 5.16070 5.17710 5.18177 5.19248 5.22102 Alpha virt. eigenvalues -- 5.23267 5.25439 5.26344 5.27741 5.30110 Alpha virt. eigenvalues -- 5.30827 5.32295 5.33386 5.34381 5.35341 Alpha virt. eigenvalues -- 5.36821 5.38351 5.39239 5.40764 5.42612 Alpha virt. eigenvalues -- 5.44284 5.46237 5.48392 5.49764 5.51470 Alpha virt. eigenvalues -- 5.52354 5.56920 5.59386 5.59616 5.60980 Alpha virt. eigenvalues -- 5.63542 5.65787 5.69716 5.70971 5.77866 Alpha virt. eigenvalues -- 5.79846 5.82323 5.84882 5.86366 5.87477 Alpha virt. eigenvalues -- 5.89412 5.90233 5.91165 5.92582 5.95226 Alpha virt. eigenvalues -- 5.97124 5.98845 6.03641 6.04984 6.09041 Alpha virt. eigenvalues -- 6.11942 6.15072 6.16161 6.19969 6.24197 Alpha virt. eigenvalues -- 6.24713 6.30457 6.36840 6.41000 6.45877 Alpha virt. eigenvalues -- 6.46857 6.52741 6.57182 6.58963 6.61413 Alpha virt. eigenvalues -- 6.62938 6.63954 6.65833 6.66374 6.67701 Alpha virt. eigenvalues -- 6.69604 6.71296 6.74706 6.76060 6.78589 Alpha virt. eigenvalues -- 6.79153 6.85573 6.90522 6.95464 7.03764 Alpha virt. eigenvalues -- 7.04265 7.08133 7.12092 7.15717 7.17992 Alpha virt. eigenvalues -- 7.21938 7.24402 7.30022 7.33995 7.41035 Alpha virt. eigenvalues -- 7.53124 7.63245 7.73546 7.87261 7.93837 Alpha virt. eigenvalues -- 8.21728 8.29342 13.04973 14.57808 16.32599 Alpha virt. eigenvalues -- 17.13628 17.29477 17.57988 17.91325 18.13799 Alpha virt. eigenvalues -- 19.34254 Beta occ. eigenvalues -- -19.36594 -19.30964 -19.25258 -10.35952 -10.35464 Beta occ. eigenvalues -- -10.30624 -10.29443 -10.28346 -10.27583 -1.26579 Beta occ. eigenvalues -- -1.12396 -0.95954 -0.90676 -0.85631 -0.79542 Beta occ. eigenvalues -- -0.78325 -0.70958 -0.66161 -0.60326 -0.60216 Beta occ. eigenvalues -- -0.58443 -0.55559 -0.54547 -0.53590 -0.51928 Beta occ. eigenvalues -- -0.49707 -0.47653 -0.47179 -0.45980 -0.44997 Beta occ. eigenvalues -- -0.44443 -0.43229 -0.42910 -0.40415 -0.36217 Beta occ. eigenvalues -- -0.35401 Beta virt. eigenvalues -- -0.03759 0.02450 0.03431 0.03518 0.04288 Beta virt. eigenvalues -- 0.05119 0.05386 0.05720 0.05996 0.06411 Beta virt. eigenvalues -- 0.07576 0.07920 0.08349 0.08736 0.09920 Beta virt. eigenvalues -- 0.10591 0.10817 0.11021 0.11626 0.12009 Beta virt. eigenvalues -- 0.12470 0.12886 0.13416 0.13590 0.14197 Beta virt. eigenvalues -- 0.14563 0.14738 0.15068 0.15460 0.15579 Beta virt. eigenvalues -- 0.16257 0.16956 0.17331 0.17775 0.18652 Beta virt. eigenvalues -- 0.19114 0.19302 0.19565 0.20106 0.20832 Beta virt. eigenvalues -- 0.21630 0.21941 0.22681 0.22853 0.23484 Beta virt. eigenvalues -- 0.24010 0.24582 0.24904 0.25473 0.25861 Beta virt. eigenvalues -- 0.26446 0.26761 0.27136 0.27273 0.27675 Beta virt. eigenvalues -- 0.28401 0.28929 0.29143 0.29410 0.30176 Beta virt. eigenvalues -- 0.30803 0.30988 0.31467 0.32209 0.32506 Beta virt. eigenvalues -- 0.33115 0.33521 0.33690 0.34134 0.34776 Beta virt. eigenvalues -- 0.35308 0.36021 0.36482 0.36842 0.37094 Beta virt. eigenvalues -- 0.37364 0.37894 0.38004 0.38602 0.39205 Beta virt. eigenvalues -- 0.39531 0.39914 0.40430 0.40746 0.41422 Beta virt. eigenvalues -- 0.41682 0.42512 0.42907 0.43159 0.43467 Beta virt. eigenvalues -- 0.43603 0.44083 0.44297 0.44861 0.45557 Beta virt. eigenvalues -- 0.46421 0.46785 0.47453 0.48274 0.48766 Beta virt. eigenvalues -- 0.48905 0.49115 0.49416 0.50318 0.51152 Beta virt. eigenvalues -- 0.51300 0.51793 0.52400 0.52577 0.52929 Beta virt. eigenvalues -- 0.53177 0.53857 0.54389 0.54709 0.55700 Beta virt. eigenvalues -- 0.55798 0.56399 0.57305 0.57930 0.58275 Beta virt. eigenvalues -- 0.58336 0.59087 0.59374 0.59955 0.60870 Beta virt. eigenvalues -- 0.61153 0.61785 0.62410 0.62600 0.63134 Beta virt. eigenvalues -- 0.64361 0.65196 0.66298 0.67125 0.67620 Beta virt. eigenvalues -- 0.68798 0.69038 0.69226 0.69970 0.70594 Beta virt. eigenvalues -- 0.70911 0.72155 0.72576 0.73197 0.73741 Beta virt. eigenvalues -- 0.74739 0.75337 0.75720 0.76374 0.77389 Beta virt. eigenvalues -- 0.78235 0.78661 0.79003 0.79358 0.80085 Beta virt. eigenvalues -- 0.80834 0.81361 0.81612 0.82233 0.83147 Beta virt. eigenvalues -- 0.83659 0.84524 0.84998 0.85302 0.85901 Beta virt. eigenvalues -- 0.86372 0.86692 0.87266 0.87566 0.88140 Beta virt. eigenvalues -- 0.88902 0.89139 0.89575 0.90691 0.90987 Beta virt. eigenvalues -- 0.91942 0.92301 0.92792 0.94264 0.94675 Beta virt. eigenvalues -- 0.94733 0.95395 0.95613 0.96105 0.96493 Beta virt. eigenvalues -- 0.97668 0.97976 0.98731 0.99203 1.00358 Beta virt. eigenvalues -- 1.00807 1.01680 1.02197 1.03156 1.03550 Beta virt. eigenvalues -- 1.03677 1.04202 1.05002 1.05637 1.05910 Beta virt. eigenvalues -- 1.06789 1.07259 1.07853 1.08270 1.08625 Beta virt. eigenvalues -- 1.09581 1.09837 1.10357 1.10832 1.11822 Beta virt. eigenvalues -- 1.12562 1.13119 1.14200 1.15467 1.16173 Beta virt. eigenvalues -- 1.16845 1.16925 1.17414 1.18228 1.18802 Beta virt. eigenvalues -- 1.19038 1.20139 1.20750 1.21626 1.21946 Beta virt. eigenvalues -- 1.22631 1.23688 1.24169 1.25661 1.26395 Beta virt. eigenvalues -- 1.26550 1.27452 1.28454 1.28863 1.29486 Beta virt. eigenvalues -- 1.30166 1.31200 1.32014 1.32578 1.33455 Beta virt. eigenvalues -- 1.34034 1.34975 1.35753 1.36699 1.37640 Beta virt. eigenvalues -- 1.38925 1.38986 1.39965 1.40902 1.41388 Beta virt. eigenvalues -- 1.41626 1.42181 1.43263 1.43654 1.44978 Beta virt. eigenvalues -- 1.45418 1.46196 1.46872 1.48206 1.48771 Beta virt. eigenvalues -- 1.49713 1.49804 1.50425 1.50820 1.51632 Beta virt. eigenvalues -- 1.52543 1.53352 1.54634 1.55084 1.55605 Beta virt. eigenvalues -- 1.55718 1.55911 1.56316 1.57466 1.58080 Beta virt. eigenvalues -- 1.59282 1.59763 1.60951 1.61955 1.62375 Beta virt. eigenvalues -- 1.62572 1.63334 1.63793 1.64267 1.64929 Beta virt. eigenvalues -- 1.65914 1.66202 1.66970 1.67232 1.68420 Beta virt. eigenvalues -- 1.69277 1.69770 1.70255 1.71083 1.71446 Beta virt. eigenvalues -- 1.72781 1.73508 1.74062 1.74473 1.75409 Beta virt. eigenvalues -- 1.75702 1.76603 1.76868 1.78065 1.78782 Beta virt. eigenvalues -- 1.80483 1.81019 1.81475 1.81881 1.82371 Beta virt. eigenvalues -- 1.83257 1.84286 1.85484 1.85761 1.87288 Beta virt. eigenvalues -- 1.87900 1.89091 1.90472 1.91204 1.91932 Beta virt. eigenvalues -- 1.92534 1.92923 1.93471 1.94576 1.95018 Beta virt. eigenvalues -- 1.96191 1.98002 1.98681 1.99752 2.00097 Beta virt. eigenvalues -- 2.00750 2.02176 2.02388 2.02968 2.04578 Beta virt. eigenvalues -- 2.04725 2.05636 2.06183 2.07859 2.08269 Beta virt. eigenvalues -- 2.09363 2.09933 2.11345 2.12346 2.13750 Beta virt. eigenvalues -- 2.15190 2.15564 2.16360 2.17752 2.18122 Beta virt. eigenvalues -- 2.18778 2.19446 2.19731 2.20560 2.21533 Beta virt. eigenvalues -- 2.22028 2.24057 2.25020 2.26350 2.26550 Beta virt. eigenvalues -- 2.27493 2.28721 2.29884 2.30327 2.31892 Beta virt. eigenvalues -- 2.33980 2.34437 2.35000 2.36471 2.38526 Beta virt. eigenvalues -- 2.39437 2.39760 2.41084 2.41569 2.44264 Beta virt. eigenvalues -- 2.45499 2.46204 2.46876 2.48918 2.49710 Beta virt. eigenvalues -- 2.50925 2.52872 2.53838 2.56167 2.57397 Beta virt. eigenvalues -- 2.59338 2.61186 2.63200 2.64117 2.66138 Beta virt. eigenvalues -- 2.67976 2.69206 2.70099 2.73493 2.74633 Beta virt. eigenvalues -- 2.76668 2.78519 2.80257 2.82220 2.84545 Beta virt. eigenvalues -- 2.87110 2.90089 2.91290 2.92682 2.94908 Beta virt. eigenvalues -- 2.96172 2.97208 2.99004 3.00751 3.01877 Beta virt. eigenvalues -- 3.04064 3.06998 3.09320 3.10289 3.13497 Beta virt. eigenvalues -- 3.16553 3.20712 3.22185 3.26701 3.27689 Beta virt. eigenvalues -- 3.29717 3.30590 3.31367 3.32441 3.33298 Beta virt. eigenvalues -- 3.34490 3.36510 3.37138 3.39545 3.40521 Beta virt. eigenvalues -- 3.42324 3.43543 3.45691 3.46900 3.47122 Beta virt. eigenvalues -- 3.48974 3.49611 3.49909 3.51140 3.51639 Beta virt. eigenvalues -- 3.52701 3.54316 3.54389 3.55934 3.56951 Beta virt. eigenvalues -- 3.58991 3.59476 3.59941 3.60687 3.61667 Beta virt. eigenvalues -- 3.62598 3.63853 3.66448 3.66810 3.68391 Beta virt. eigenvalues -- 3.69008 3.69506 3.70436 3.71342 3.72117 Beta virt. eigenvalues -- 3.74696 3.75142 3.75967 3.76895 3.77267 Beta virt. eigenvalues -- 3.78810 3.79535 3.80445 3.81434 3.83100 Beta virt. eigenvalues -- 3.83585 3.84826 3.85361 3.88363 3.88708 Beta virt. eigenvalues -- 3.89582 3.90330 3.91457 3.91482 3.93381 Beta virt. eigenvalues -- 3.95600 3.96853 3.96977 3.98314 3.99070 Beta virt. eigenvalues -- 4.00312 4.02063 4.03305 4.04402 4.05784 Beta virt. eigenvalues -- 4.07120 4.08215 4.08713 4.10255 4.11736 Beta virt. eigenvalues -- 4.12611 4.12793 4.14030 4.15280 4.16798 Beta virt. eigenvalues -- 4.18587 4.20486 4.21821 4.22320 4.24156 Beta virt. eigenvalues -- 4.25143 4.25768 4.27185 4.28261 4.28938 Beta virt. eigenvalues -- 4.30685 4.32231 4.33524 4.37337 4.38162 Beta virt. eigenvalues -- 4.38334 4.40723 4.42449 4.43509 4.44636 Beta virt. eigenvalues -- 4.45715 4.47664 4.48885 4.49284 4.50794 Beta virt. eigenvalues -- 4.52201 4.53320 4.54742 4.55868 4.58051 Beta virt. eigenvalues -- 4.59109 4.61816 4.62570 4.63120 4.63902 Beta virt. eigenvalues -- 4.64832 4.65539 4.66332 4.67050 4.69258 Beta virt. eigenvalues -- 4.70604 4.72378 4.72715 4.75142 4.76160 Beta virt. eigenvalues -- 4.77615 4.80036 4.82342 4.83060 4.84763 Beta virt. eigenvalues -- 4.86368 4.87574 4.89555 4.89744 4.90759 Beta virt. eigenvalues -- 4.94283 4.96332 4.97069 4.98192 4.99533 Beta virt. eigenvalues -- 5.00955 5.03011 5.04156 5.04672 5.05662 Beta virt. eigenvalues -- 5.08461 5.10154 5.10621 5.12813 5.13032 Beta virt. eigenvalues -- 5.15238 5.16189 5.17738 5.18191 5.19276 Beta virt. eigenvalues -- 5.22146 5.23396 5.25473 5.26405 5.27776 Beta virt. eigenvalues -- 5.30145 5.30845 5.32314 5.33436 5.34399 Beta virt. eigenvalues -- 5.35357 5.36871 5.38422 5.39278 5.40798 Beta virt. eigenvalues -- 5.42635 5.44304 5.46277 5.48438 5.49786 Beta virt. eigenvalues -- 5.51500 5.52431 5.56963 5.59404 5.59640 Beta virt. eigenvalues -- 5.61020 5.64026 5.65840 5.69956 5.71123 Beta virt. eigenvalues -- 5.78074 5.79891 5.82541 5.85276 5.86570 Beta virt. eigenvalues -- 5.87650 5.89677 5.90478 5.91869 5.94007 Beta virt. eigenvalues -- 5.95299 5.97428 5.98883 6.04635 6.05032 Beta virt. eigenvalues -- 6.09106 6.12122 6.15380 6.17225 6.23165 Beta virt. eigenvalues -- 6.25556 6.28643 6.31964 6.37172 6.43009 Beta virt. eigenvalues -- 6.46436 6.49303 6.53698 6.58911 6.59284 Beta virt. eigenvalues -- 6.61794 6.63094 6.65134 6.66776 6.66951 Beta virt. eigenvalues -- 6.67950 6.70139 6.71361 6.78230 6.78935 Beta virt. eigenvalues -- 6.81117 6.82150 6.87074 6.94385 6.98204 Beta virt. eigenvalues -- 7.03794 7.04278 7.12222 7.14014 7.15756 Beta virt. eigenvalues -- 7.19024 7.23877 7.25462 7.31558 7.34011 Beta virt. eigenvalues -- 7.44145 7.53130 7.63252 7.74568 7.88548 Beta virt. eigenvalues -- 7.93846 8.22721 8.29352 13.07939 14.59183 Beta virt. eigenvalues -- 16.32601 17.13628 17.29488 17.57988 17.91326 Beta virt. eigenvalues -- 18.13805 19.34257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.383278 0.416228 -0.009098 0.000917 -0.059715 -0.031332 2 C 0.416228 6.438349 0.340811 0.494103 -0.159021 -0.091320 3 H -0.009098 0.340811 0.358391 -0.009305 0.011409 -0.015301 4 H 0.000917 0.494103 -0.009305 0.414064 -0.071464 0.002173 5 C -0.059715 -0.159021 0.011409 -0.071464 5.980080 -0.050753 6 C -0.031332 -0.091320 -0.015301 0.002173 -0.050753 5.980578 7 H -0.030990 -0.034608 0.012921 -0.004738 -0.286884 0.422126 8 H -0.002484 -0.002148 0.004933 0.001076 -0.109832 0.414710 9 C 0.006446 -0.006535 0.005382 0.003739 0.143997 -0.030248 10 H 0.002055 0.007582 0.001865 0.000046 -0.041420 0.002012 11 H 0.001909 -0.009146 -0.019471 0.002241 0.063946 -0.043364 12 C -0.001498 -0.002370 -0.000226 0.000272 -0.065275 0.054414 13 H 0.000574 0.000644 -0.000154 0.000062 -0.000401 -0.016260 14 H -0.000381 0.000471 0.000091 -0.000013 -0.002892 0.011234 15 C 0.013302 0.006456 -0.015536 -0.033259 -0.509585 -0.075788 16 H -0.003991 -0.025430 0.006260 -0.003276 -0.074180 0.015337 17 H 0.001603 0.021218 -0.001054 -0.000929 -0.052133 -0.047086 18 H 0.001289 -0.026670 -0.004739 -0.008844 -0.100008 0.015094 19 O 0.009112 0.031342 -0.002932 0.007922 -0.687155 0.115907 20 H 0.008403 0.015305 -0.002863 0.011318 0.056954 0.004000 21 O 0.000296 -0.000047 -0.000128 -0.000052 0.019569 -0.007946 22 O -0.000062 -0.002187 -0.000363 -0.000043 0.007974 0.000456 7 8 9 10 11 12 1 H -0.030990 -0.002484 0.006446 0.002055 0.001909 -0.001498 2 C -0.034608 -0.002148 -0.006535 0.007582 -0.009146 -0.002370 3 H 0.012921 0.004933 0.005382 0.001865 -0.019471 -0.000226 4 H -0.004738 0.001076 0.003739 0.000046 0.002241 0.000272 5 C -0.286884 -0.109832 0.143997 -0.041420 0.063946 -0.065275 6 C 0.422126 0.414710 -0.030248 0.002012 -0.043364 0.054414 7 H 0.672669 0.016966 -0.058616 0.014469 -0.067079 0.022481 8 H 0.016966 0.521234 -0.039071 -0.006049 0.011723 -0.025932 9 C -0.058616 -0.039071 5.841110 0.379690 0.447865 -0.223858 10 H 0.014469 -0.006049 0.379690 0.484317 -0.070047 0.028815 11 H -0.067079 0.011723 0.447865 -0.070047 0.641867 -0.146037 12 C 0.022481 -0.025932 -0.223858 0.028815 -0.146037 5.995722 13 H -0.020916 -0.014276 -0.038963 0.001450 -0.010923 0.376468 14 H 0.010554 0.003098 -0.045483 -0.020176 -0.015025 0.373107 15 C 0.034000 -0.054371 -0.009374 0.005340 -0.006487 -0.007582 16 H 0.007221 0.002699 -0.007707 -0.006546 -0.007126 0.003312 17 H 0.002684 -0.016650 0.007716 -0.002850 0.001430 0.001808 18 H 0.002480 -0.007338 0.000707 0.002280 -0.002544 0.000486 19 O 0.066647 0.015934 -0.007340 0.002617 -0.002594 0.003307 20 H -0.032387 0.018176 -0.004281 0.000225 0.002591 -0.001032 21 O -0.019974 -0.028066 0.024527 0.002124 0.004575 -0.063601 22 O -0.004685 0.006642 -0.010622 -0.022960 0.021999 -0.060020 13 14 15 16 17 18 1 H 0.000574 -0.000381 0.013302 -0.003991 0.001603 0.001289 2 C 0.000644 0.000471 0.006456 -0.025430 0.021218 -0.026670 3 H -0.000154 0.000091 -0.015536 0.006260 -0.001054 -0.004739 4 H 0.000062 -0.000013 -0.033259 -0.003276 -0.000929 -0.008844 5 C -0.000401 -0.002892 -0.509585 -0.074180 -0.052133 -0.100008 6 C -0.016260 0.011234 -0.075788 0.015337 -0.047086 0.015094 7 H -0.020916 0.010554 0.034000 0.007221 0.002684 0.002480 8 H -0.014276 0.003098 -0.054371 0.002699 -0.016650 -0.007338 9 C -0.038963 -0.045483 -0.009374 -0.007707 0.007716 0.000707 10 H 0.001450 -0.020176 0.005340 -0.006546 -0.002850 0.002280 11 H -0.010923 -0.015025 -0.006487 -0.007126 0.001430 -0.002544 12 C 0.376468 0.373107 -0.007582 0.003312 0.001808 0.000486 13 H 0.451793 -0.055917 -0.000976 0.000523 0.000110 0.000016 14 H -0.055917 0.466341 0.001817 0.000470 0.000462 0.000054 15 C -0.000976 0.001817 6.603349 0.359721 0.443746 0.484181 16 H 0.000523 0.000470 0.359721 0.350853 -0.001301 0.002872 17 H 0.000110 0.000462 0.443746 -0.001301 0.396784 -0.002747 18 H 0.000016 0.000054 0.484181 0.002872 -0.002747 0.411157 19 O -0.000408 0.000429 0.048058 0.007689 0.026251 0.023500 20 H -0.000662 -0.000121 -0.043580 -0.000833 -0.008348 -0.004932 21 O 0.084067 -0.069124 -0.002466 -0.000975 -0.001714 0.000157 22 O -0.000286 0.018024 -0.000231 0.000075 0.000434 -0.000407 19 20 21 22 1 H 0.009112 0.008403 0.000296 -0.000062 2 C 0.031342 0.015305 -0.000047 -0.002187 3 H -0.002932 -0.002863 -0.000128 -0.000363 4 H 0.007922 0.011318 -0.000052 -0.000043 5 C -0.687155 0.056954 0.019569 0.007974 6 C 0.115907 0.004000 -0.007946 0.000456 7 H 0.066647 -0.032387 -0.019974 -0.004685 8 H 0.015934 0.018176 -0.028066 0.006642 9 C -0.007340 -0.004281 0.024527 -0.010622 10 H 0.002617 0.000225 0.002124 -0.022960 11 H -0.002594 0.002591 0.004575 0.021999 12 C 0.003307 -0.001032 -0.063601 -0.060020 13 H -0.000408 -0.000662 0.084067 -0.000286 14 H 0.000429 -0.000121 -0.069124 0.018024 15 C 0.048058 -0.043580 -0.002466 -0.000231 16 H 0.007689 -0.000833 -0.000975 0.000075 17 H 0.026251 -0.008348 -0.001714 0.000434 18 H 0.023500 -0.004932 0.000157 -0.000407 19 O 9.097210 0.149239 -0.002052 -0.000390 20 H 0.149239 0.676753 0.000612 0.000108 21 O -0.002052 0.000612 8.497321 -0.241516 22 O -0.000390 0.000108 -0.241516 8.621122 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.008504 -0.001970 -0.001578 -0.003700 -0.001700 0.000161 2 C -0.001970 -0.000028 0.000484 -0.000165 0.002754 0.000083 3 H -0.001578 0.000484 0.000753 0.001221 -0.001192 0.000248 4 H -0.003700 -0.000165 0.001221 0.003240 0.000310 -0.000643 5 C -0.001700 0.002754 -0.001192 0.000310 0.010060 -0.012521 6 C 0.000161 0.000083 0.000248 -0.000643 -0.012521 0.011307 7 H 0.003201 -0.000148 -0.000113 -0.000822 -0.002111 0.006764 8 H -0.000367 0.000472 0.000141 0.000108 0.001444 -0.000712 9 C 0.003331 -0.000189 0.000145 -0.000537 0.001757 -0.005385 10 H 0.001145 -0.000366 -0.000305 -0.000329 -0.004030 0.008545 11 H -0.005946 -0.000322 -0.000454 0.001383 0.006111 -0.015700 12 C -0.000318 0.000248 0.000206 0.000166 -0.001674 0.006151 13 H -0.000021 0.000054 0.000033 0.000032 -0.000144 0.000566 14 H -0.000082 -0.000040 0.000057 0.000015 0.000180 -0.000928 15 C 0.000479 -0.000004 0.000061 0.000200 -0.003512 0.003488 16 H -0.000292 0.000182 0.000398 0.000570 0.002327 -0.000504 17 H -0.000394 0.000827 0.000188 0.000447 0.011162 -0.006536 18 H 0.001485 -0.002050 -0.000537 -0.002403 -0.009224 0.007015 19 O -0.001062 -0.000224 0.000263 0.000548 0.001672 -0.000390 20 H -0.000729 0.000056 -0.000048 0.000298 0.001138 -0.001722 21 O 0.000095 0.000490 -0.000053 0.000023 -0.002572 -0.001764 22 O -0.000012 0.000059 0.000070 -0.000012 0.000316 0.002951 7 8 9 10 11 12 1 H 0.003201 -0.000367 0.003331 0.001145 -0.005946 -0.000318 2 C -0.000148 0.000472 -0.000189 -0.000366 -0.000322 0.000248 3 H -0.000113 0.000141 0.000145 -0.000305 -0.000454 0.000206 4 H -0.000822 0.000108 -0.000537 -0.000329 0.001383 0.000166 5 C -0.002111 0.001444 0.001757 -0.004030 0.006111 -0.001674 6 C 0.006764 -0.000712 -0.005385 0.008545 -0.015700 0.006151 7 H -0.000033 -0.001954 -0.000261 0.003381 -0.005507 0.000122 8 H -0.001954 -0.002186 0.001616 -0.002093 0.001856 0.002671 9 C -0.000261 0.001616 0.057236 -0.002636 -0.022077 -0.014110 10 H 0.003381 -0.002093 -0.002636 0.029420 -0.038990 0.000104 11 H -0.005507 0.001856 -0.022077 -0.038990 0.087857 -0.010850 12 C 0.000122 0.002671 -0.014110 0.000104 -0.010850 -0.026056 13 H -0.001780 0.002153 -0.000152 -0.000096 -0.001075 0.008369 14 H -0.000682 -0.000269 -0.000130 0.003920 -0.002662 0.013390 15 C -0.001280 -0.000067 -0.000212 0.000604 0.002447 -0.001246 16 H -0.000345 0.000279 0.000552 0.001168 -0.000245 -0.000041 17 H -0.001302 0.001073 0.000461 -0.002351 0.001939 0.000694 18 H 0.000937 -0.000426 -0.000451 0.001464 -0.001662 -0.000448 19 O -0.001193 0.000583 -0.000072 -0.000432 0.000905 0.000114 20 H 0.000284 -0.000045 0.000080 -0.000134 0.000250 -0.000052 21 O 0.003067 -0.003068 0.003021 0.009020 -0.006261 -0.002749 22 O -0.000198 0.000853 0.003284 -0.011676 0.003917 0.007365 13 14 15 16 17 18 1 H -0.000021 -0.000082 0.000479 -0.000292 -0.000394 0.001485 2 C 0.000054 -0.000040 -0.000004 0.000182 0.000827 -0.002050 3 H 0.000033 0.000057 0.000061 0.000398 0.000188 -0.000537 4 H 0.000032 0.000015 0.000200 0.000570 0.000447 -0.002403 5 C -0.000144 0.000180 -0.003512 0.002327 0.011162 -0.009224 6 C 0.000566 -0.000928 0.003488 -0.000504 -0.006536 0.007015 7 H -0.001780 -0.000682 -0.001280 -0.000345 -0.001302 0.000937 8 H 0.002153 -0.000269 -0.000067 0.000279 0.001073 -0.000426 9 C -0.000152 -0.000130 -0.000212 0.000552 0.000461 -0.000451 10 H -0.000096 0.003920 0.000604 0.001168 -0.002351 0.001464 11 H -0.001075 -0.002662 0.002447 -0.000245 0.001939 -0.001662 12 C 0.008369 0.013390 -0.001246 -0.000041 0.000694 -0.000448 13 H -0.001682 -0.000406 -0.000524 -0.000093 0.000029 -0.000074 14 H -0.000406 -0.004396 -0.000474 -0.000075 0.000021 -0.000058 15 C -0.000524 -0.000474 0.008898 -0.000438 -0.005983 -0.002641 16 H -0.000093 -0.000075 -0.000438 0.000359 0.000904 -0.004402 17 H 0.000029 0.000021 -0.005983 0.000904 0.009612 -0.011830 18 H -0.000074 -0.000058 -0.002641 -0.004402 -0.011830 0.026601 19 O -0.000071 0.000012 -0.000859 -0.000156 0.000208 -0.000802 20 H 0.000043 0.000019 0.000540 0.000156 0.000390 -0.000424 21 O -0.002798 -0.006030 0.000729 0.000364 -0.000467 0.000281 22 O 0.001534 -0.003008 0.001070 -0.000376 0.000980 -0.000296 19 20 21 22 1 H -0.001062 -0.000729 0.000095 -0.000012 2 C -0.000224 0.000056 0.000490 0.000059 3 H 0.000263 -0.000048 -0.000053 0.000070 4 H 0.000548 0.000298 0.000023 -0.000012 5 C 0.001672 0.001138 -0.002572 0.000316 6 C -0.000390 -0.001722 -0.001764 0.002951 7 H -0.001193 0.000284 0.003067 -0.000198 8 H 0.000583 -0.000045 -0.003068 0.000853 9 C -0.000072 0.000080 0.003021 0.003284 10 H -0.000432 -0.000134 0.009020 -0.011676 11 H 0.000905 0.000250 -0.006261 0.003917 12 C 0.000114 -0.000052 -0.002749 0.007365 13 H -0.000071 0.000043 -0.002798 0.001534 14 H 0.000012 0.000019 -0.006030 -0.003008 15 C -0.000859 0.000540 0.000729 0.001070 16 H -0.000156 0.000156 0.000364 -0.000376 17 H 0.000208 0.000390 -0.000467 0.000980 18 H -0.000802 -0.000424 0.000281 -0.000296 19 O 0.000679 0.000243 -0.000050 0.000136 20 H 0.000243 -0.000252 -0.000124 0.000004 21 O -0.000050 -0.000124 0.440141 -0.150370 22 O 0.000136 0.000004 -0.150370 0.857439 Mulliken charges and spin densities: 1 2 1 H 0.294139 0.000232 2 C -1.413027 0.000203 3 H 0.339105 -0.000010 4 H 0.193991 -0.000050 5 C 1.986788 0.000549 6 C -0.628645 0.000473 7 H 0.275656 0.000026 8 H 0.289027 0.002063 9 C -0.379080 0.025269 10 H 0.235160 -0.004666 11 H 0.199695 -0.005088 12 C -0.262762 -0.017945 13 H 0.244438 0.003898 14 H 0.322981 -0.001627 15 C -1.240736 0.001275 16 H 0.374331 0.000291 17 H 0.230565 0.000075 18 H 0.213958 0.000055 19 O -0.902293 0.000051 20 H 0.155355 -0.000031 21 O -0.195585 0.280925 22 O -0.333063 0.714030 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.585791 0.000376 5 C 1.986788 0.000549 6 C -0.063962 0.002561 9 C 0.055775 0.015514 12 C 0.304657 -0.015673 15 C -0.421882 0.001697 19 O -0.746937 0.000020 21 O -0.195585 0.280925 22 O -0.333063 0.714030 Electronic spatial extent (au): = 1720.1377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9416 Y= -3.5866 Z= -0.6177 Tot= 3.7593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7229 YY= -55.7604 ZZ= -55.0639 XY= -2.8076 XZ= 0.4636 YZ= -2.7213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8738 YY= 3.0886 ZZ= 3.7852 XY= -2.8076 XZ= 0.4636 YZ= -2.7213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4982 YYY= 1.8328 ZZZ= 10.0857 XYY= 5.9142 XXY= -26.0613 XXZ= -3.1295 XZZ= 0.5369 YZZ= -4.2704 YYZ= 2.0541 XYZ= 7.6697 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1657.0446 YYYY= -346.5359 ZZZZ= -240.3620 XXXY= -26.0372 XXXZ= -2.5047 YYYX= -1.2594 YYYZ= -1.5461 ZZZX= -24.8569 ZZZY= -6.4450 XXYY= -327.6127 XXZZ= -296.9524 YYZZ= -99.3455 XXYZ= -17.5339 YYXZ= -0.9354 ZZXY= 10.8464 N-N= 4.829330178710D+02 E-N=-2.045743246507D+03 KE= 4.590187995076D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00430 -0.00153 -0.00143 2 C(13) 0.00006 0.07112 0.02538 0.02372 3 H(1) 0.00001 0.03699 0.01320 0.01234 4 H(1) 0.00001 0.04714 0.01682 0.01573 5 C(13) 0.00010 0.10784 0.03848 0.03597 6 C(13) -0.00006 -0.06950 -0.02480 -0.02318 7 H(1) 0.00007 0.30526 0.10893 0.10182 8 H(1) 0.00004 0.17388 0.06205 0.05800 9 C(13) 0.00531 5.96770 2.12942 1.99061 10 H(1) -0.00019 -0.82723 -0.29518 -0.27594 11 H(1) -0.00036 -1.60417 -0.57241 -0.53509 12 C(13) -0.01053 -11.83736 -4.22386 -3.94852 13 H(1) 0.00017 0.76361 0.27247 0.25471 14 H(1) 0.00317 14.18017 5.05984 4.73000 15 C(13) 0.00000 -0.00348 -0.00124 -0.00116 16 H(1) 0.00000 0.01236 0.00441 0.00412 17 H(1) 0.00000 0.01790 0.00639 0.00597 18 H(1) 0.00000 -0.00780 -0.00278 -0.00260 19 O(17) -0.00002 0.01102 0.00393 0.00368 20 H(1) 0.00000 -0.00272 -0.00097 -0.00091 21 O(17) 0.04040 -24.48998 -8.73863 -8.16898 22 O(17) 0.03832 -23.22870 -8.28858 -7.74826 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000962 -0.000284 -0.000677 2 Atom 0.001406 -0.000622 -0.000783 3 Atom 0.001165 -0.000526 -0.000640 4 Atom 0.000901 -0.000426 -0.000475 5 Atom 0.002681 -0.001318 -0.001363 6 Atom 0.006039 -0.002418 -0.003621 7 Atom 0.002807 -0.001159 -0.001648 8 Atom 0.008429 -0.004878 -0.003551 9 Atom 0.013424 -0.008923 -0.004501 10 Atom 0.006579 -0.004669 -0.001910 11 Atom 0.000883 0.001222 -0.002105 12 Atom -0.003512 0.009783 -0.006271 13 Atom -0.004190 0.012047 -0.007856 14 Atom -0.009813 0.013882 -0.004069 15 Atom 0.002337 -0.001234 -0.001103 16 Atom 0.002274 -0.001424 -0.000851 17 Atom 0.002678 -0.001082 -0.001596 18 Atom 0.001302 -0.000657 -0.000645 19 Atom 0.001691 -0.000909 -0.000782 20 Atom 0.001197 -0.000677 -0.000520 21 Atom 1.074884 -0.249998 -0.824886 22 Atom 2.078584 -0.560111 -1.518473 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000817 0.000000 -0.000015 2 Atom 0.000706 0.000206 0.000071 3 Atom 0.000875 0.000664 0.000284 4 Atom 0.000326 0.000193 0.000037 5 Atom 0.000466 -0.000037 -0.000005 6 Atom 0.002792 -0.000818 -0.000210 7 Atom 0.002645 -0.001771 -0.000923 8 Atom -0.000306 -0.004192 -0.000081 9 Atom -0.001082 0.018040 -0.003766 10 Atom 0.006031 0.007897 0.001470 11 Atom 0.003903 0.002597 0.002248 12 Atom 0.011906 0.004602 0.003320 13 Atom 0.007320 -0.001863 -0.003372 14 Atom 0.003889 0.001497 0.009192 15 Atom -0.000497 0.000634 -0.000067 16 Atom -0.000347 0.001596 -0.000202 17 Atom -0.001414 0.000287 -0.000149 18 Atom -0.000314 0.000368 -0.000068 19 Atom 0.000092 -0.000642 -0.000017 20 Atom 0.000301 -0.000630 -0.000112 21 Atom -0.976362 -0.045705 0.067033 22 Atom -1.871198 -0.071659 0.055857 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.372 -0.133 -0.124 -0.3702 0.7516 0.5460 1 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 0.2446 -0.4881 0.8378 Bcc 0.0014 0.729 0.260 0.243 0.8962 0.4437 -0.0031 Baa -0.0008 -0.113 -0.040 -0.038 -0.2838 0.9475 -0.1472 2 C(13) Bbb -0.0008 -0.108 -0.038 -0.036 -0.1287 0.1145 0.9851 Bcc 0.0016 0.221 0.079 0.074 0.9502 0.2985 0.0894 Baa -0.0009 -0.478 -0.171 -0.160 -0.3782 0.9247 -0.0438 3 H(1) Bbb -0.0009 -0.458 -0.163 -0.153 -0.2835 -0.0707 0.9564 Bcc 0.0018 0.936 0.334 0.312 0.8813 0.3741 0.2888 Baa -0.0005 -0.272 -0.097 -0.091 -0.2499 0.6666 0.7023 4 H(1) Bbb -0.0005 -0.263 -0.094 -0.088 -0.0695 0.7111 -0.6996 Bcc 0.0010 0.535 0.191 0.178 0.9658 0.2236 0.1313 Baa -0.0014 -0.184 -0.066 -0.061 -0.1118 0.9832 0.1442 5 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 0.0254 -0.1422 0.9895 Bcc 0.0027 0.367 0.131 0.122 0.9934 0.1143 -0.0090 Baa -0.0037 -0.495 -0.177 -0.165 0.0981 -0.0509 0.9939 6 C(13) Bbb -0.0033 -0.437 -0.156 -0.146 -0.2807 0.9567 0.0767 Bcc 0.0069 0.932 0.333 0.311 0.9548 0.2865 -0.0796 Baa -0.0025 -1.327 -0.473 -0.443 -0.4047 0.9037 0.1399 7 H(1) Bbb -0.0023 -1.209 -0.432 -0.403 0.3290 0.0012 0.9443 Bcc 0.0048 2.536 0.905 0.846 0.8532 0.4282 -0.2978 Baa -0.0050 -2.693 -0.961 -0.898 0.2215 0.7182 0.6596 8 H(1) Bbb -0.0047 -2.512 -0.896 -0.838 -0.2037 0.6956 -0.6889 Bcc 0.0098 5.205 1.857 1.736 0.9537 -0.0183 -0.3004 Baa -0.0166 -2.229 -0.795 -0.743 -0.4770 0.3317 0.8139 9 C(13) Bbb -0.0082 -1.107 -0.395 -0.369 0.2457 0.9394 -0.2389 Bcc 0.0249 3.335 1.190 1.113 0.8439 -0.0861 0.5296 Baa -0.0084 -4.471 -1.595 -1.491 -0.5383 0.6756 0.5037 10 H(1) Bbb -0.0049 -2.614 -0.933 -0.872 -0.1525 -0.6660 0.7302 Bcc 0.0133 7.085 2.528 2.363 0.8288 0.3163 0.4615 Baa -0.0036 -1.925 -0.687 -0.642 -0.5044 0.0057 0.8634 11 H(1) Bbb -0.0027 -1.461 -0.521 -0.487 -0.5680 0.7510 -0.3368 Bcc 0.0063 3.386 1.208 1.129 0.6504 0.6603 0.3756 Baa -0.0117 -1.567 -0.559 -0.523 0.8066 -0.3771 -0.4552 12 C(13) Bbb -0.0062 -0.835 -0.298 -0.278 0.2999 -0.4025 0.8649 Bcc 0.0179 2.401 0.857 0.801 0.5094 0.8341 0.2116 Baa -0.0086 -4.613 -1.646 -1.539 0.3376 0.0339 0.9407 13 H(1) Bbb -0.0068 -3.648 -1.302 -1.217 0.8707 -0.3908 -0.2985 Bcc 0.0155 8.261 2.948 2.756 0.3575 0.9198 -0.1614 Baa -0.0104 -5.568 -1.987 -1.857 0.9879 -0.1546 -0.0091 14 H(1) Bbb -0.0079 -4.233 -1.511 -1.412 -0.0509 -0.3801 0.9236 Bcc 0.0184 9.801 3.497 3.269 0.1462 0.9120 0.3834 Baa -0.0013 -0.175 -0.063 -0.058 0.1672 0.9642 -0.2057 15 C(13) Bbb -0.0012 -0.163 -0.058 -0.054 -0.1400 0.2297 0.9631 Bcc 0.0025 0.338 0.121 0.113 0.9759 -0.1323 0.1734 Baa -0.0016 -0.827 -0.295 -0.276 -0.2974 0.4901 0.8194 16 H(1) Bbb -0.0014 -0.763 -0.272 -0.255 0.2633 0.8670 -0.4231 Bcc 0.0030 1.591 0.568 0.531 0.9177 -0.0900 0.3869 Baa -0.0016 -0.878 -0.313 -0.293 0.0986 0.4790 0.8723 17 H(1) Bbb -0.0015 -0.815 -0.291 -0.272 0.3083 0.8187 -0.4844 Bcc 0.0032 1.692 0.604 0.564 0.9462 -0.3167 0.0669 Baa -0.0007 -0.384 -0.137 -0.128 -0.0510 0.6035 0.7957 18 H(1) Bbb -0.0007 -0.373 -0.133 -0.124 0.2293 0.7826 -0.5788 Bcc 0.0014 0.757 0.270 0.253 0.9720 -0.1530 0.1783 Baa -0.0009 0.068 0.024 0.023 0.2390 -0.1784 0.9545 19 O(17) Bbb -0.0009 0.066 0.024 0.022 0.0100 0.9834 0.1813 Bcc 0.0019 -0.134 -0.048 -0.045 0.9710 0.0338 -0.2368 Baa -0.0007 -0.394 -0.141 -0.131 0.1269 0.6850 0.7174 20 H(1) Bbb -0.0007 -0.381 -0.136 -0.127 -0.3186 0.7131 -0.6245 Bcc 0.0015 0.775 0.276 0.258 0.9394 0.1493 -0.3087 Baa -0.8454 61.170 21.827 20.404 -0.1810 -0.3981 0.8993 21 O(17) Bbb -0.7491 54.204 19.341 18.080 0.4331 0.7887 0.4363 Bcc 1.5945 -115.373 -41.168 -38.484 0.8830 -0.4685 -0.0297 Baa -1.5426 111.623 39.830 37.233 0.3595 0.7186 -0.5953 22 O(17) Bbb -1.5079 109.112 38.934 36.396 0.2880 0.5213 0.8033 Bcc 3.0505 -220.735 -78.764 -73.629 0.8876 -0.4603 -0.0195 --------------------------------------------------------------------------------- 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 0.000485453 0.002875481 -0.001429820 2 6 0.000996870 0.001090849 0.000663600 3 1 -0.000892364 0.001305200 0.002625153 4 1 0.003094176 -0.000231129 0.000764227 5 6 -0.002037328 0.001099425 0.003450103 6 6 -0.000101779 -0.000379147 -0.000985293 7 1 -0.000017967 0.002159267 -0.002311453 8 1 -0.001038848 -0.002143902 -0.001764017 9 6 0.000008338 -0.000050754 0.000657915 10 1 -0.000602141 -0.001821696 0.002356141 11 1 0.000725944 0.002662698 0.001789566 12 6 0.001178653 0.006148589 0.001913615 13 1 -0.000393240 0.002003228 -0.002417348 14 1 -0.002305759 0.000971716 0.001959473 15 6 0.000289998 -0.001662677 0.001024251 16 1 -0.001236764 0.000004295 0.002631167 17 1 -0.001036248 -0.002737563 -0.001088158 18 1 0.002757858 -0.001245148 0.000716954 19 8 0.004115087 -0.008467959 -0.001456294 20 1 0.000925714 0.006136297 -0.006181228 21 8 0.002301295 0.006380672 -0.016358057 22 8 -0.007216948 -0.014097742 0.013439503 ------------------------------------------------------------------- Cartesian Forces: Max 0.016358057 RMS 0.004078230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020720365 RMS 0.003144624 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00283 0.00292 0.00356 0.00449 Eigenvalues --- 0.00834 0.01115 0.03121 0.03483 0.03979 Eigenvalues --- 0.04685 0.04784 0.04902 0.05362 0.05387 Eigenvalues --- 0.05505 0.05590 0.05702 0.06024 0.06758 Eigenvalues --- 0.08474 0.08906 0.11773 0.12276 0.12617 Eigenvalues --- 0.13837 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16262 0.16649 Eigenvalues --- 0.21929 0.21990 0.22070 0.25000 0.27906 Eigenvalues --- 0.28827 0.28894 0.29333 0.29990 0.33562 Eigenvalues --- 0.33949 0.33972 0.34181 0.34187 0.34244 Eigenvalues --- 0.34298 0.34335 0.34349 0.34362 0.34373 Eigenvalues --- 0.34464 0.36361 0.39093 0.53940 0.60976 RFO step: Lambda=-2.77991598D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03328559 RMS(Int)= 0.00017997 Iteration 2 RMS(Cart)= 0.00023661 RMS(Int)= 0.00001294 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07417 -0.00316 0.00000 -0.00924 -0.00924 2.06493 R2 2.06921 -0.00298 0.00000 -0.00864 -0.00864 2.06057 R3 2.06745 -0.00315 0.00000 -0.00909 -0.00909 2.05836 R4 2.90365 -0.00673 0.00000 -0.02313 -0.02313 2.88052 R5 2.92344 -0.00784 0.00000 -0.02781 -0.02781 2.89562 R6 2.89314 -0.00650 0.00000 -0.02193 -0.02193 2.87121 R7 2.72804 -0.00944 0.00000 -0.02397 -0.02397 2.70407 R8 2.08076 -0.00314 0.00000 -0.00928 -0.00928 2.07149 R9 2.07026 -0.00294 0.00000 -0.00854 -0.00854 2.06172 R10 2.90224 -0.00707 0.00000 -0.02424 -0.02424 2.87800 R11 2.07016 -0.00299 0.00000 -0.00869 -0.00869 2.06147 R12 2.07377 -0.00327 0.00000 -0.00953 -0.00953 2.06424 R13 2.87983 -0.00667 0.00000 -0.02204 -0.02204 2.85779 R14 2.06830 -0.00312 0.00000 -0.00903 -0.00903 2.05927 R15 2.06554 -0.00314 0.00000 -0.00905 -0.00905 2.05649 R16 2.76820 -0.00952 0.00000 -0.02599 -0.02599 2.74222 R17 2.06705 -0.00286 0.00000 -0.00825 -0.00825 2.05881 R18 2.06768 -0.00307 0.00000 -0.00886 -0.00886 2.05882 R19 2.06723 -0.00307 0.00000 -0.00887 -0.00887 2.05836 R20 1.82786 -0.00870 0.00000 -0.01605 -0.01605 1.81181 R21 2.50176 -0.02072 0.00000 -0.03383 -0.03383 2.46793 A1 1.88213 0.00074 0.00000 0.00381 0.00380 1.88593 A2 1.88730 0.00070 0.00000 0.00526 0.00526 1.89255 A3 1.93700 -0.00075 0.00000 -0.00451 -0.00452 1.93249 A4 1.88701 0.00059 0.00000 0.00344 0.00343 1.89044 A5 1.95318 -0.00077 0.00000 -0.00518 -0.00519 1.94799 A6 1.91524 -0.00042 0.00000 -0.00219 -0.00219 1.91304 A7 1.95766 -0.00030 0.00000 -0.00618 -0.00622 1.95144 A8 1.93702 0.00008 0.00000 -0.00221 -0.00227 1.93474 A9 1.90401 0.00010 0.00000 0.00435 0.00436 1.90837 A10 1.95495 -0.00039 0.00000 -0.00588 -0.00592 1.94903 A11 1.88175 0.00019 0.00000 0.00371 0.00374 1.88549 A12 1.82200 0.00040 0.00000 0.00777 0.00778 1.82978 A13 1.88282 0.00088 0.00000 0.00305 0.00306 1.88588 A14 1.87407 0.00096 0.00000 0.00217 0.00213 1.87620 A15 2.03219 -0.00326 0.00000 -0.01673 -0.01675 2.01544 A16 1.85880 -0.00028 0.00000 0.00627 0.00624 1.86504 A17 1.89474 0.00104 0.00000 0.00499 0.00497 1.89971 A18 1.91366 0.00086 0.00000 0.00213 0.00209 1.91575 A19 1.94012 0.00014 0.00000 -0.00275 -0.00276 1.93736 A20 1.93172 0.00027 0.00000 0.00063 0.00064 1.93237 A21 1.97857 -0.00166 0.00000 -0.00861 -0.00862 1.96995 A22 1.86418 -0.00009 0.00000 0.00381 0.00380 1.86797 A23 1.88149 0.00070 0.00000 0.00253 0.00250 1.88399 A24 1.86235 0.00076 0.00000 0.00543 0.00542 1.86778 A25 1.96243 -0.00004 0.00000 -0.00124 -0.00124 1.96119 A26 1.95588 -0.00021 0.00000 -0.00284 -0.00283 1.95304 A27 1.95113 -0.00129 0.00000 -0.00610 -0.00610 1.94503 A28 1.92032 0.00019 0.00000 0.00288 0.00287 1.92319 A29 1.80121 0.00066 0.00000 0.00383 0.00382 1.80503 A30 1.86457 0.00079 0.00000 0.00428 0.00427 1.86884 A31 1.94530 -0.00064 0.00000 -0.00468 -0.00468 1.94062 A32 1.92706 -0.00051 0.00000 -0.00292 -0.00293 1.92414 A33 1.91434 -0.00034 0.00000 -0.00154 -0.00154 1.91279 A34 1.89714 0.00049 0.00000 0.00194 0.00193 1.89907 A35 1.89055 0.00045 0.00000 0.00236 0.00235 1.89290 A36 1.88816 0.00061 0.00000 0.00525 0.00526 1.89341 A37 1.90029 -0.00177 0.00000 -0.01087 -0.01087 1.88941 A38 1.94543 -0.00353 0.00000 -0.01398 -0.01398 1.93145 D1 0.95169 0.00018 0.00000 0.00257 0.00257 0.95426 D2 -3.13006 -0.00051 0.00000 -0.01174 -0.01174 3.14139 D3 -1.13190 0.00007 0.00000 -0.00108 -0.00107 -1.13297 D4 -1.15180 0.00028 0.00000 0.00436 0.00435 -1.14745 D5 1.04963 -0.00041 0.00000 -0.00995 -0.00995 1.03968 D6 3.04779 0.00017 0.00000 0.00071 0.00071 3.04850 D7 3.03656 0.00031 0.00000 0.00486 0.00485 3.04141 D8 -1.04519 -0.00038 0.00000 -0.00945 -0.00945 -1.05464 D9 0.95297 0.00020 0.00000 0.00121 0.00121 0.95418 D10 -1.06390 0.00011 0.00000 0.00142 0.00143 -1.06246 D11 -3.06116 -0.00048 0.00000 -0.00842 -0.00840 -3.06957 D12 1.07009 -0.00009 0.00000 -0.00124 -0.00123 1.06886 D13 3.02762 0.00055 0.00000 0.01389 0.01388 3.04150 D14 1.03036 -0.00004 0.00000 0.00405 0.00404 1.03440 D15 -1.12158 0.00035 0.00000 0.01123 0.01122 -1.11036 D16 1.03269 0.00017 0.00000 0.00549 0.00549 1.03818 D17 -0.96457 -0.00042 0.00000 -0.00435 -0.00434 -0.96892 D18 -3.11651 -0.00003 0.00000 0.00284 0.00283 -3.11367 D19 -1.04573 0.00032 0.00000 0.00881 0.00881 -1.03693 D20 3.12704 0.00048 0.00000 0.01146 0.01146 3.13850 D21 1.04786 0.00025 0.00000 0.00775 0.00775 1.05561 D22 1.15721 -0.00032 0.00000 -0.00565 -0.00564 1.15156 D23 -0.95321 -0.00017 0.00000 -0.00299 -0.00299 -0.95620 D24 -3.03238 -0.00039 0.00000 -0.00671 -0.00670 -3.03908 D25 -3.09462 -0.00006 0.00000 0.00038 0.00037 -3.09425 D26 1.07815 0.00010 0.00000 0.00303 0.00303 1.08117 D27 -1.00103 -0.00012 0.00000 -0.00068 -0.00068 -1.00171 D28 1.06138 -0.00019 0.00000 -0.00236 -0.00236 1.05902 D29 -1.06871 0.00001 0.00000 0.00029 0.00030 -1.06841 D30 3.13287 0.00017 0.00000 0.00133 0.00132 3.13420 D31 1.01309 0.00004 0.00000 -0.00541 -0.00541 1.00768 D32 -1.05559 -0.00011 0.00000 -0.00881 -0.00880 -1.06439 D33 3.13581 -0.00015 0.00000 -0.01035 -0.01034 3.12547 D34 3.14082 -0.00027 0.00000 -0.00921 -0.00923 3.13159 D35 1.07214 -0.00042 0.00000 -0.01261 -0.01261 1.05953 D36 -1.01965 -0.00046 0.00000 -0.01416 -0.01416 -1.03380 D37 -1.11820 0.00045 0.00000 0.00224 0.00223 -1.11597 D38 3.09631 0.00030 0.00000 -0.00116 -0.00115 3.09515 D39 1.00452 0.00026 0.00000 -0.00271 -0.00270 1.00182 D40 0.90054 0.00008 0.00000 0.00476 0.00476 0.90530 D41 3.07439 0.00013 0.00000 0.00542 0.00541 3.07980 D42 -1.11608 0.00011 0.00000 0.00469 0.00469 -1.11139 D43 3.05575 -0.00035 0.00000 -0.00269 -0.00269 3.05306 D44 -1.05358 -0.00029 0.00000 -0.00203 -0.00204 -1.05562 D45 1.03913 -0.00032 0.00000 -0.00276 -0.00276 1.03637 D46 -1.23036 0.00025 0.00000 0.00556 0.00558 -1.22478 D47 0.94349 0.00030 0.00000 0.00622 0.00623 0.94972 D48 3.03620 0.00027 0.00000 0.00549 0.00551 3.04171 D49 -1.28278 0.00033 0.00000 0.02412 0.02412 -1.25866 D50 2.88742 0.00064 0.00000 0.02641 0.02642 2.91383 D51 0.86274 -0.00019 0.00000 0.01970 0.01968 0.88242 Item Value Threshold Converged? Maximum Force 0.020720 0.000450 NO RMS Force 0.003145 0.000300 NO Maximum Displacement 0.182921 0.001800 NO RMS Displacement 0.033242 0.001200 NO Predicted change in Energy=-1.405673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.355714 -1.946043 0.038037 2 6 0 -2.347373 -1.071536 -0.617089 3 1 0 -1.841331 -1.347485 -1.542702 4 1 0 -3.377508 -0.809647 -0.855145 5 6 0 -1.664534 0.107684 0.066047 6 6 0 -0.256128 -0.252563 0.550351 7 1 0 -0.345172 -1.067936 1.277575 8 1 0 0.136212 0.610920 1.089590 9 6 0 0.724330 -0.669032 -0.538089 10 1 0 0.832010 0.115518 -1.288363 11 1 0 0.368699 -1.561736 -1.057541 12 6 0 2.100177 -0.989643 0.001573 13 1 0 2.067182 -1.705562 0.822460 14 1 0 2.770037 -1.344226 -0.779353 15 6 0 -1.651054 1.325366 -0.842565 16 1 0 -1.124601 1.116441 -1.773237 17 1 0 -1.163953 2.162568 -0.343773 18 1 0 -2.673742 1.613719 -1.082149 19 8 0 -2.435206 0.507653 1.203438 20 1 0 -2.481000 -0.232889 1.810673 21 8 0 2.721453 0.178272 0.598011 22 8 0 3.082778 1.029579 -0.324099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092713 0.000000 3 H 1.766805 1.090407 0.000000 4 H 1.770094 1.089236 1.766875 0.000000 5 C 2.167097 1.524304 2.176430 2.150435 0.000000 6 C 2.745651 2.531193 2.844749 3.468253 1.532298 7 H 2.519882 2.756551 3.204778 3.716217 2.142568 8 H 3.722031 3.451319 3.830795 4.259840 2.131565 9 C 3.383689 3.098969 2.837634 4.116476 2.583590 10 H 4.021312 3.459506 3.058074 4.331703 2.840285 11 H 2.961487 2.794877 2.272777 3.826313 2.860673 12 C 4.557520 4.491119 4.248332 5.547197 3.921903 13 H 4.498350 4.686425 4.582432 5.767293 4.217312 14 H 5.225288 5.127239 4.674124 6.171210 4.742169 15 C 3.460364 2.506160 2.769572 2.745739 1.519377 16 H 3.764991 2.760271 2.576389 3.102950 2.166122 17 H 4.294969 3.454651 3.770510 3.741042 2.154317 18 H 3.745379 2.744703 3.110265 2.533678 2.145925 19 O 2.717554 2.411612 3.366825 2.619347 1.430933 20 H 2.468366 2.572005 3.591187 2.871056 1.956100 21 O 5.532080 5.360175 5.265889 6.347044 4.418693 22 O 6.209885 5.829843 5.601989 6.737957 4.851708 6 7 8 9 10 6 C 0.000000 7 H 1.096183 0.000000 8 H 1.091014 1.756595 0.000000 9 C 1.522973 2.144667 2.152557 0.000000 10 H 2.168040 3.061104 2.526701 1.090883 0.000000 11 H 2.165562 2.491228 3.063439 1.092348 1.755311 12 C 2.529153 2.759355 2.757306 1.512276 2.119803 13 H 2.753727 2.536364 3.027555 2.174566 3.049189 14 H 3.481022 3.743236 3.775259 2.167720 2.479091 15 C 2.525054 3.453725 2.727265 3.116534 2.797870 16 H 2.833281 3.832293 3.168751 2.851676 2.250617 17 H 2.730653 3.706121 2.480438 3.409008 3.011069 18 H 3.463080 4.264013 3.690243 4.129630 3.818039 19 O 2.398507 2.618439 2.576008 3.794756 4.127656 20 H 2.557119 2.354413 2.842846 3.997630 4.549884 21 O 3.008966 3.379205 2.666891 2.448907 2.670644 22 O 3.681962 4.326173 3.294852 2.914335 2.613670 11 12 13 14 15 11 H 0.000000 12 C 2.108798 0.000000 13 H 2.537703 1.089717 0.000000 14 H 2.427164 1.088250 1.786162 0.000000 15 C 3.530011 4.488159 5.077805 5.164956 0.000000 16 H 3.148778 4.240841 4.988870 4.712844 1.089473 17 H 4.090102 4.550851 5.173274 5.288064 1.089481 18 H 4.397791 5.544569 6.092742 6.202891 1.089237 19 O 4.154068 4.925045 5.031397 5.869879 2.338734 20 H 4.255969 4.983242 4.881730 5.959589 3.186949 21 O 3.362132 1.451119 2.006808 2.053653 4.744460 22 O 3.823491 2.269102 3.134810 2.437214 4.771317 16 17 18 19 20 16 H 0.000000 17 H 1.771806 0.000000 18 H 1.767689 1.768020 0.000000 19 O 3.308913 2.597824 2.550331 0.000000 20 H 4.062625 3.480584 3.437372 0.958767 0.000000 21 O 4.614662 4.463269 5.830228 5.202515 5.357716 22 O 4.450796 4.395313 5.835527 5.749255 6.091528 21 22 21 O 0.000000 22 O 1.305973 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.346961 -1.943943 0.026757 2 6 0 -2.335394 -1.067718 -0.626019 3 1 0 -1.826460 -1.341780 -1.550607 4 1 0 -3.364412 -0.804059 -0.866937 5 6 0 -1.653624 0.108935 0.062589 6 6 0 -0.247297 -0.254152 0.550799 7 1 0 -0.339751 -1.071345 1.275551 8 1 0 0.144125 0.607467 1.093673 9 6 0 0.736459 -0.668830 -0.535347 10 1 0 0.847593 0.117581 -1.283166 11 1 0 0.381643 -1.559763 -1.058385 12 6 0 2.110078 -0.992390 0.008213 13 1 0 2.073459 -1.710439 0.827083 14 1 0 2.782244 -1.345651 -0.771331 15 6 0 -1.635665 1.328998 -0.842745 16 1 0 -1.106229 1.121951 -1.772143 17 1 0 -1.149371 2.164339 -0.340059 18 1 0 -2.657201 1.619117 -1.085094 19 8 0 -2.427783 0.506751 1.198367 20 1 0 -2.476489 -0.235342 1.803478 21 8 0 2.730573 0.173255 0.609881 22 8 0 3.096019 1.026595 -0.308719 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0357217 0.7485882 0.7170983 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.3924703806 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.3776095668 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r055-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000611 0.000895 -0.000385 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045211340 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000087420 -0.000161268 -0.000102014 2 6 -0.000445124 -0.000578781 -0.000561913 3 1 -0.000436212 -0.000058479 0.000083676 4 1 -0.000039625 -0.000210011 -0.000097529 5 6 -0.001179185 0.001367910 0.001913431 6 6 0.000178892 -0.000046503 -0.000238375 7 1 0.000156332 0.000034311 0.000126713 8 1 0.000094853 -0.000133873 0.000209776 9 6 0.000403693 -0.000900490 -0.000107148 10 1 0.000116821 -0.000313685 0.000107727 11 1 0.000052492 0.000225580 0.000083085 12 6 0.001063869 0.001237367 0.002107151 13 1 -0.000417437 -0.000712032 -0.000352473 14 1 0.000326304 -0.000371208 0.000148528 15 6 0.000018352 0.000401303 -0.000626209 16 1 -0.000418677 0.000394715 0.000012936 17 1 0.000022854 0.000176951 -0.000189551 18 1 0.000066442 0.000180232 -0.000152122 19 8 0.000478200 -0.001273946 -0.000806673 20 1 -0.000399323 0.000541858 0.000384967 21 8 0.000881012 0.001309520 -0.005724308 22 8 -0.000437115 -0.001109473 0.003780325 ------------------------------------------------------------------- Cartesian Forces: Max 0.005724308 RMS 0.001049584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004519558 RMS 0.000749085 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.41D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2122D-01 Trust test= 9.27D-01 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00282 0.00292 0.00356 0.00449 Eigenvalues --- 0.00832 0.01115 0.03216 0.03535 0.04104 Eigenvalues --- 0.04746 0.04813 0.04947 0.05389 0.05441 Eigenvalues --- 0.05553 0.05622 0.05721 0.05997 0.06686 Eigenvalues --- 0.08389 0.08736 0.11706 0.12213 0.12499 Eigenvalues --- 0.13807 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16177 0.16242 0.16585 Eigenvalues --- 0.21927 0.22060 0.22372 0.24747 0.28178 Eigenvalues --- 0.28857 0.29174 0.29770 0.32168 0.33620 Eigenvalues --- 0.33940 0.34020 0.34147 0.34205 0.34227 Eigenvalues --- 0.34311 0.34340 0.34353 0.34358 0.34430 Eigenvalues --- 0.35393 0.36849 0.38784 0.53145 0.56699 RFO step: Lambda=-2.16306148D-04 EMin= 2.30103143D-03 Quartic linear search produced a step of -0.07070. Iteration 1 RMS(Cart)= 0.01276510 RMS(Int)= 0.00007587 Iteration 2 RMS(Cart)= 0.00008641 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06493 0.00007 0.00065 -0.00120 -0.00055 2.06438 R2 2.06057 -0.00026 0.00061 -0.00200 -0.00139 2.05918 R3 2.05836 0.00001 0.00064 -0.00134 -0.00070 2.05766 R4 2.88052 0.00153 0.00164 0.00146 0.00310 2.88362 R5 2.89562 0.00245 0.00197 0.00397 0.00593 2.90156 R6 2.87121 0.00149 0.00155 0.00142 0.00297 2.87418 R7 2.70407 -0.00058 0.00169 -0.00497 -0.00327 2.70080 R8 2.07149 0.00005 0.00066 -0.00126 -0.00061 2.07088 R9 2.06172 0.00003 0.00060 -0.00119 -0.00059 2.06113 R10 2.87800 0.00143 0.00171 0.00094 0.00266 2.88066 R11 2.06147 -0.00029 0.00061 -0.00208 -0.00147 2.06000 R12 2.06424 -0.00024 0.00067 -0.00209 -0.00141 2.06283 R13 2.85779 0.00120 0.00156 0.00040 0.00195 2.85974 R14 2.05927 0.00021 0.00064 -0.00077 -0.00014 2.05913 R15 2.05649 0.00022 0.00064 -0.00077 -0.00013 2.05636 R16 2.74222 -0.00045 0.00184 -0.00504 -0.00320 2.73902 R17 2.05881 -0.00029 0.00058 -0.00202 -0.00144 2.05737 R18 2.05882 0.00006 0.00063 -0.00116 -0.00054 2.05828 R19 2.05836 0.00002 0.00063 -0.00128 -0.00065 2.05771 R20 1.81181 -0.00015 0.00113 -0.00266 -0.00152 1.81029 R21 2.46793 -0.00351 0.00239 -0.01038 -0.00799 2.45994 A1 1.88593 -0.00023 -0.00027 -0.00020 -0.00047 1.88546 A2 1.89255 -0.00021 -0.00037 -0.00061 -0.00098 1.89157 A3 1.93249 0.00018 0.00032 0.00056 0.00087 1.93336 A4 1.89044 -0.00033 -0.00024 -0.00180 -0.00204 1.88840 A5 1.94799 0.00037 0.00037 0.00143 0.00180 1.94979 A6 1.91304 0.00019 0.00016 0.00050 0.00066 1.91370 A7 1.95144 0.00021 0.00044 0.00140 0.00185 1.95329 A8 1.93474 -0.00026 0.00016 -0.00153 -0.00138 1.93337 A9 1.90837 -0.00014 -0.00031 -0.00245 -0.00276 1.90561 A10 1.94903 0.00027 0.00042 0.00247 0.00289 1.95192 A11 1.88549 -0.00008 -0.00026 0.00020 -0.00006 1.88543 A12 1.82978 -0.00002 -0.00055 -0.00030 -0.00085 1.82893 A13 1.88588 -0.00057 -0.00022 -0.00110 -0.00132 1.88456 A14 1.87620 -0.00063 -0.00015 -0.00082 -0.00097 1.87523 A15 2.01544 0.00223 0.00118 0.00820 0.00938 2.02482 A16 1.86504 0.00021 -0.00044 -0.00286 -0.00331 1.86173 A17 1.89971 -0.00073 -0.00035 -0.00266 -0.00302 1.89670 A18 1.91575 -0.00062 -0.00015 -0.00153 -0.00168 1.91407 A19 1.93736 -0.00006 0.00020 -0.00007 0.00013 1.93749 A20 1.93237 -0.00024 -0.00005 -0.00065 -0.00069 1.93167 A21 1.96995 0.00073 0.00061 0.00220 0.00281 1.97276 A22 1.86797 0.00007 -0.00027 -0.00053 -0.00080 1.86717 A23 1.88399 -0.00039 -0.00018 -0.00179 -0.00197 1.88203 A24 1.86778 -0.00016 -0.00038 0.00070 0.00032 1.86810 A25 1.96119 -0.00073 0.00009 -0.00509 -0.00501 1.95618 A26 1.95304 0.00021 0.00020 0.00031 0.00050 1.95354 A27 1.94503 0.00071 0.00043 0.00346 0.00390 1.94892 A28 1.92319 -0.00013 -0.00020 -0.00394 -0.00416 1.91903 A29 1.80503 0.00039 -0.00027 0.00623 0.00597 1.81100 A30 1.86884 -0.00043 -0.00030 -0.00038 -0.00068 1.86816 A31 1.94062 0.00053 0.00033 0.00247 0.00280 1.94342 A32 1.92414 0.00023 0.00021 0.00118 0.00139 1.92553 A33 1.91279 0.00017 0.00011 0.00033 0.00043 1.91323 A34 1.89907 -0.00031 -0.00014 -0.00076 -0.00090 1.89818 A35 1.89290 -0.00042 -0.00017 -0.00262 -0.00278 1.89012 A36 1.89341 -0.00023 -0.00037 -0.00075 -0.00112 1.89229 A37 1.88941 0.00137 0.00077 0.00631 0.00708 1.89649 A38 1.93145 0.00452 0.00099 0.01467 0.01566 1.94711 D1 0.95426 -0.00012 -0.00018 -0.01366 -0.01384 0.94042 D2 3.14139 0.00018 0.00083 -0.01052 -0.00969 3.13170 D3 -1.13297 -0.00007 0.00008 -0.01318 -0.01311 -1.14608 D4 -1.14745 -0.00021 -0.00031 -0.01474 -0.01505 -1.16250 D5 1.03968 0.00010 0.00070 -0.01161 -0.01091 1.02878 D6 3.04850 -0.00015 -0.00005 -0.01427 -0.01432 3.03419 D7 3.04141 -0.00015 -0.00034 -0.01374 -0.01408 3.02733 D8 -1.05464 0.00016 0.00067 -0.01061 -0.00994 -1.06458 D9 0.95418 -0.00009 -0.00009 -0.01327 -0.01335 0.94083 D10 -1.06246 -0.00014 -0.00010 -0.00696 -0.00707 -1.06953 D11 -3.06957 0.00021 0.00059 -0.00267 -0.00207 -3.07164 D12 1.06886 -0.00002 0.00009 -0.00566 -0.00557 1.06329 D13 3.04150 -0.00016 -0.00098 -0.00790 -0.00889 3.03261 D14 1.03440 0.00019 -0.00029 -0.00361 -0.00389 1.03051 D15 -1.11036 -0.00003 -0.00079 -0.00660 -0.00739 -1.11775 D16 1.03818 -0.00024 -0.00039 -0.00900 -0.00939 1.02879 D17 -0.96892 0.00011 0.00031 -0.00470 -0.00440 -0.97331 D18 -3.11367 -0.00011 -0.00020 -0.00770 -0.00790 -3.12157 D19 -1.03693 -0.00008 -0.00062 0.01319 0.01257 -1.02436 D20 3.13850 -0.00019 -0.00081 0.01172 0.01091 -3.13378 D21 1.05561 -0.00015 -0.00055 0.01171 0.01116 1.06678 D22 1.15156 0.00020 0.00040 0.01572 0.01612 1.16769 D23 -0.95620 0.00009 0.00021 0.01425 0.01446 -0.94174 D24 -3.03908 0.00012 0.00047 0.01424 0.01472 -3.02437 D25 -3.09425 0.00023 -0.00003 0.01702 0.01699 -3.07725 D26 1.08117 0.00012 -0.00021 0.01555 0.01533 1.09651 D27 -1.00171 0.00016 0.00005 0.01554 0.01559 -0.98612 D28 1.05902 0.00018 0.00017 0.00180 0.00197 1.06099 D29 -1.06841 0.00006 -0.00002 0.00144 0.00142 -1.06699 D30 3.13420 -0.00021 -0.00009 -0.00137 -0.00146 3.13274 D31 1.00768 -0.00003 0.00038 -0.00865 -0.00826 0.99942 D32 -1.06439 0.00007 0.00062 -0.00752 -0.00690 -1.07128 D33 3.12547 -0.00005 0.00073 -0.00946 -0.00873 3.11674 D34 3.13159 0.00020 0.00065 -0.00643 -0.00578 3.12581 D35 1.05953 0.00030 0.00089 -0.00531 -0.00442 1.05511 D36 -1.03380 0.00018 0.00100 -0.00725 -0.00625 -1.04006 D37 -1.11597 -0.00031 -0.00016 -0.01225 -0.01241 -1.12837 D38 3.09515 -0.00021 0.00008 -0.01113 -0.01105 3.08411 D39 1.00182 -0.00033 0.00019 -0.01307 -0.01288 0.98894 D40 0.90530 0.00032 -0.00034 0.00738 0.00704 0.91234 D41 3.07980 -0.00024 -0.00038 -0.00155 -0.00193 3.07787 D42 -1.11139 -0.00016 -0.00033 0.00056 0.00024 -1.11116 D43 3.05306 0.00046 0.00019 0.00747 0.00765 3.06072 D44 -1.05562 -0.00010 0.00014 -0.00146 -0.00131 -1.05693 D45 1.03637 -0.00002 0.00020 0.00065 0.00085 1.03722 D46 -1.22478 0.00028 -0.00039 0.00633 0.00593 -1.21886 D47 0.94972 -0.00029 -0.00044 -0.00260 -0.00304 0.94668 D48 3.04171 -0.00021 -0.00039 -0.00049 -0.00087 3.04083 D49 -1.25866 -0.00013 -0.00171 0.01564 0.01395 -1.24472 D50 2.91383 0.00014 -0.00187 0.01618 0.01430 2.92813 D51 0.88242 0.00028 -0.00139 0.01791 0.01652 0.89894 Item Value Threshold Converged? Maximum Force 0.004520 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.046014 0.001800 NO RMS Displacement 0.012754 0.001200 NO Predicted change in Energy=-1.155323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.351918 -1.948750 0.024779 2 6 0 -2.354711 -1.068242 -0.621816 3 1 0 -1.862339 -1.334760 -1.556656 4 1 0 -3.388597 -0.808712 -0.843980 5 6 0 -1.666195 0.108591 0.063396 6 6 0 -0.254380 -0.254906 0.545283 7 1 0 -0.344940 -1.066365 1.276203 8 1 0 0.139792 0.608164 1.083212 9 6 0 0.732390 -0.679962 -0.536079 10 1 0 0.839495 0.095915 -1.294282 11 1 0 0.381093 -1.578484 -1.046804 12 6 0 2.110123 -0.989400 0.008171 13 1 0 2.074672 -1.702136 0.831626 14 1 0 2.781685 -1.351526 -0.767717 15 6 0 -1.657751 1.330463 -0.842279 16 1 0 -1.148951 1.123566 -1.782285 17 1 0 -1.157921 2.163273 -0.349384 18 1 0 -2.681373 1.627049 -1.065708 19 8 0 -2.434133 0.503801 1.202122 20 1 0 -2.481978 -0.234411 1.810765 21 8 0 2.730052 0.182876 0.593227 22 8 0 3.081446 1.043377 -0.318146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092424 0.000000 3 H 1.765675 1.089673 0.000000 4 H 1.768936 1.088868 1.764681 0.000000 5 C 2.168954 1.525944 2.178602 2.152079 0.000000 6 C 2.745851 2.536735 2.858280 3.472761 1.535437 7 H 2.524406 2.764355 3.224845 3.718253 2.144094 8 H 3.723803 3.455431 3.840884 4.262762 2.133351 9 C 3.381913 3.112604 2.864080 4.134478 2.595071 10 H 4.013190 3.465606 3.068481 4.347170 2.849901 11 H 2.958841 2.815242 2.313512 3.852824 2.875788 12 C 4.564037 4.509750 4.283505 5.567291 3.933092 13 H 4.506275 4.704652 4.619406 5.783872 4.226464 14 H 5.228633 5.146271 4.710591 6.194582 4.754612 15 C 3.462210 2.507616 2.766877 2.751709 1.520950 16 H 3.761880 2.757638 2.569670 3.103245 2.168929 17 H 4.298182 3.456764 3.766955 3.748765 2.156490 18 H 3.752872 2.751062 3.111939 2.546029 2.147365 19 O 2.721746 2.409227 3.364240 2.611556 1.429201 20 H 2.479036 2.574670 3.596422 2.863468 1.958686 21 O 5.540161 5.375542 5.292946 6.362915 4.428683 22 O 6.212236 5.839774 5.624096 6.750422 4.853813 6 7 8 9 10 6 C 0.000000 7 H 1.095861 0.000000 8 H 1.090701 1.753927 0.000000 9 C 1.524378 2.143435 2.152335 0.000000 10 H 2.168787 3.059604 2.530704 1.090105 0.000000 11 H 2.165739 2.487118 3.062128 1.091600 1.753565 12 C 2.533543 2.764265 2.755018 1.513310 2.118676 13 H 2.756982 2.540940 3.023994 2.171907 3.046003 14 H 3.484858 3.746293 3.774377 2.168932 2.478802 15 C 2.531437 3.457777 2.731372 3.138206 2.822172 16 H 2.849213 3.846632 3.183955 2.888803 2.290880 17 H 2.732107 3.705946 2.480878 3.419374 3.025967 18 H 3.468046 4.265905 3.689845 4.154104 3.846184 19 O 2.399666 2.614504 2.578782 3.801250 4.137033 20 H 2.562042 2.354747 2.848323 4.004791 4.558796 21 O 3.016751 3.388604 2.670282 2.451628 2.672913 22 O 3.682226 4.328174 3.287331 2.921551 2.622379 11 12 13 14 15 11 H 0.000000 12 C 2.109393 0.000000 13 H 2.532193 1.089646 0.000000 14 H 2.427394 1.088179 1.783450 0.000000 15 C 3.558186 4.505763 5.092111 5.187217 0.000000 16 H 3.191088 4.276905 5.020843 4.754506 1.088713 17 H 4.105571 4.554921 5.175503 5.296161 1.089196 18 H 4.433340 5.563942 6.107644 6.229423 1.088892 19 O 4.161620 4.930053 5.033164 5.875990 2.337887 20 H 4.262560 4.990666 4.886306 5.966797 3.188546 21 O 3.362990 1.449425 2.009882 2.051640 4.757148 22 O 3.833667 2.276430 3.142199 2.455103 4.776728 16 17 18 19 20 16 H 0.000000 17 H 1.770388 0.000000 18 H 1.765020 1.766794 0.000000 19 O 3.307943 2.605713 2.542807 0.000000 20 H 4.065842 3.488304 3.432039 0.957962 0.000000 21 O 4.644849 4.463948 5.841338 5.209851 5.368593 22 O 4.477320 4.384904 5.840343 5.746649 6.092348 21 22 21 O 0.000000 22 O 1.301745 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.345131 -1.946645 0.013060 2 6 0 -2.345344 -1.062929 -0.629151 3 1 0 -1.851697 -1.325585 -1.564412 4 1 0 -3.378409 -0.800641 -0.851893 5 6 0 -1.656201 0.109377 0.063154 6 6 0 -0.245846 -0.258774 0.545783 7 1 0 -0.339029 -1.073711 1.272492 8 1 0 0.148722 0.600978 1.088713 9 6 0 0.742211 -0.680030 -0.535891 10 1 0 0.851932 0.099435 -1.290029 11 1 0 0.390413 -1.575437 -1.051716 12 6 0 2.118456 -0.994378 0.009308 13 1 0 2.080371 -1.711142 0.829142 14 1 0 2.790851 -1.353718 -0.767154 15 6 0 -1.644161 1.335722 -0.836414 16 1 0 -1.133982 1.132687 -1.776514 17 1 0 -1.143902 2.165269 -0.338477 18 1 0 -2.666901 1.635056 -1.060219 19 8 0 -2.425578 0.500150 1.202440 20 1 0 -2.475707 -0.241001 1.807314 21 8 0 2.739188 0.173979 0.601311 22 8 0 3.093611 1.038437 -0.305132 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0259352 0.7463531 0.7140869 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 487.8722203872 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 487.8573809188 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r055-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001533 -0.000634 -0.000281 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045314650 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000051639 -0.000236266 0.000132091 2 6 0.000243385 -0.000290816 -0.000251526 3 1 0.000200088 -0.000164429 -0.000270227 4 1 -0.000235730 0.000114847 -0.000051048 5 6 -0.000585533 0.000326830 0.000693818 6 6 0.000095324 -0.000029106 -0.000203539 7 1 -0.000115310 -0.000192229 0.000232323 8 1 0.000040060 0.000247793 0.000200880 9 6 -0.000307000 0.000063621 -0.000291794 10 1 -0.000151337 0.000270704 -0.000359838 11 1 -0.000139088 -0.000229040 -0.000162313 12 6 0.000259526 0.000816214 0.000313534 13 1 0.000168921 0.000005043 0.000237866 14 1 0.000172642 -0.000339674 -0.000351411 15 6 0.000295009 -0.000014043 -0.000017056 16 1 0.000243163 -0.000066007 -0.000265415 17 1 0.000094132 0.000269523 0.000042844 18 1 -0.000260933 0.000034669 -0.000016966 19 8 0.000263416 0.000309700 -0.000328852 20 1 -0.000085003 -0.000336296 0.000468710 21 8 0.000157843 -0.000061237 -0.000003232 22 8 -0.000301934 -0.000499801 0.000251150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816214 RMS 0.000269622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651352 RMS 0.000209938 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-04 DEPred=-1.16D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 5.4023D-01 2.3307D-01 Trust test= 8.94D-01 RLast= 7.77D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00289 0.00290 0.00363 0.00449 Eigenvalues --- 0.00803 0.01115 0.03163 0.03524 0.04112 Eigenvalues --- 0.04775 0.04802 0.04922 0.05376 0.05425 Eigenvalues --- 0.05529 0.05614 0.05712 0.06008 0.06807 Eigenvalues --- 0.08418 0.08847 0.11736 0.12246 0.12565 Eigenvalues --- 0.14049 0.15744 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16086 0.16251 0.16646 Eigenvalues --- 0.21921 0.21941 0.22731 0.26416 0.28681 Eigenvalues --- 0.28917 0.29285 0.30123 0.31380 0.33595 Eigenvalues --- 0.33947 0.34005 0.34177 0.34219 0.34256 Eigenvalues --- 0.34311 0.34339 0.34354 0.34359 0.34444 Eigenvalues --- 0.35379 0.37711 0.38786 0.52855 0.54700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.60924112D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91463 0.08537 Iteration 1 RMS(Cart)= 0.00528352 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 0.00027 0.00005 0.00060 0.00065 2.06503 R2 2.05918 0.00036 0.00012 0.00068 0.00080 2.05998 R3 2.05766 0.00026 0.00006 0.00055 0.00060 2.05827 R4 2.88362 0.00057 -0.00026 0.00237 0.00210 2.88572 R5 2.90156 -0.00017 -0.00051 0.00057 0.00006 2.90162 R6 2.87418 0.00033 -0.00025 0.00157 0.00132 2.87550 R7 2.70080 0.00001 0.00028 -0.00064 -0.00036 2.70044 R8 2.07088 0.00031 0.00005 0.00070 0.00075 2.07163 R9 2.06113 0.00031 0.00005 0.00070 0.00075 2.06187 R10 2.88066 0.00017 -0.00023 0.00101 0.00079 2.88145 R11 2.06000 0.00043 0.00013 0.00084 0.00097 2.06097 R12 2.06283 0.00031 0.00012 0.00054 0.00066 2.06349 R13 2.85974 0.00059 -0.00017 0.00214 0.00197 2.86171 R14 2.05913 0.00017 0.00001 0.00041 0.00042 2.05955 R15 2.05636 0.00047 0.00001 0.00120 0.00121 2.05758 R16 2.73902 -0.00042 0.00027 -0.00168 -0.00141 2.73761 R17 2.05737 0.00035 0.00012 0.00064 0.00077 2.05814 R18 2.05828 0.00027 0.00005 0.00060 0.00064 2.05893 R19 2.05771 0.00026 0.00006 0.00054 0.00060 2.05831 R20 1.81029 0.00056 0.00013 0.00063 0.00076 1.81105 R21 2.45994 -0.00059 0.00068 -0.00246 -0.00178 2.45817 A1 1.88546 -0.00006 0.00004 -0.00042 -0.00037 1.88508 A2 1.89157 0.00000 0.00008 -0.00028 -0.00020 1.89138 A3 1.93336 0.00008 -0.00007 0.00058 0.00051 1.93387 A4 1.88840 0.00003 0.00017 -0.00014 0.00004 1.88844 A5 1.94979 0.00004 -0.00015 0.00059 0.00044 1.95023 A6 1.91370 -0.00009 -0.00006 -0.00038 -0.00044 1.91326 A7 1.95329 -0.00018 -0.00016 -0.00191 -0.00208 1.95121 A8 1.93337 0.00009 0.00012 -0.00061 -0.00050 1.93287 A9 1.90561 0.00015 0.00024 0.00238 0.00262 1.90823 A10 1.95192 -0.00015 -0.00025 -0.00203 -0.00228 1.94964 A11 1.88543 0.00007 0.00001 0.00107 0.00108 1.88650 A12 1.82893 0.00004 0.00007 0.00152 0.00160 1.83053 A13 1.88456 0.00014 0.00011 -0.00021 -0.00010 1.88446 A14 1.87523 0.00016 0.00008 0.00003 0.00011 1.87534 A15 2.02482 -0.00065 -0.00080 -0.00111 -0.00191 2.02291 A16 1.86173 -0.00011 0.00028 -0.00033 -0.00005 1.86169 A17 1.89670 0.00025 0.00026 0.00066 0.00092 1.89762 A18 1.91407 0.00025 0.00014 0.00098 0.00112 1.91519 A19 1.93749 -0.00004 -0.00001 -0.00017 -0.00019 1.93731 A20 1.93167 0.00000 0.00006 -0.00075 -0.00069 1.93098 A21 1.97276 -0.00011 -0.00024 0.00023 -0.00001 1.97275 A22 1.86717 -0.00005 0.00007 -0.00085 -0.00078 1.86639 A23 1.88203 0.00017 0.00017 0.00139 0.00156 1.88358 A24 1.86810 0.00004 -0.00003 0.00014 0.00011 1.86821 A25 1.95618 0.00017 0.00043 -0.00013 0.00030 1.95648 A26 1.95354 -0.00021 -0.00004 -0.00071 -0.00075 1.95279 A27 1.94892 0.00028 -0.00033 0.00207 0.00173 1.95065 A28 1.91903 -0.00002 0.00036 -0.00153 -0.00117 1.91786 A29 1.81100 -0.00032 -0.00051 -0.00115 -0.00166 1.80934 A30 1.86816 0.00009 0.00006 0.00149 0.00155 1.86971 A31 1.94342 -0.00005 -0.00024 0.00027 0.00003 1.94344 A32 1.92553 0.00016 -0.00012 0.00119 0.00107 1.92660 A33 1.91323 -0.00009 -0.00004 -0.00044 -0.00047 1.91276 A34 1.89818 -0.00006 0.00008 -0.00053 -0.00046 1.89772 A35 1.89012 0.00007 0.00024 -0.00015 0.00008 1.89021 A36 1.89229 -0.00003 0.00010 -0.00038 -0.00028 1.89201 A37 1.89649 0.00028 -0.00060 0.00293 0.00233 1.89882 A38 1.94711 -0.00057 -0.00134 0.00094 -0.00040 1.94671 D1 0.94042 0.00015 0.00118 0.00914 0.01032 0.95075 D2 3.13170 -0.00011 0.00083 0.00456 0.00539 3.13709 D3 -1.14608 0.00007 0.00112 0.00744 0.00856 -1.13752 D4 -1.16250 0.00014 0.00128 0.00887 0.01016 -1.15234 D5 1.02878 -0.00012 0.00093 0.00429 0.00522 1.03400 D6 3.03419 0.00007 0.00122 0.00717 0.00839 3.04258 D7 3.02733 0.00014 0.00120 0.00892 0.01012 3.03745 D8 -1.06458 -0.00013 0.00085 0.00434 0.00518 -1.05940 D9 0.94083 0.00006 0.00114 0.00722 0.00836 0.94918 D10 -1.06953 -0.00007 0.00060 -0.00377 -0.00316 -1.07269 D11 -3.07164 -0.00010 0.00018 -0.00329 -0.00311 -3.07475 D12 1.06329 -0.00009 0.00048 -0.00383 -0.00335 1.05994 D13 3.03261 0.00006 0.00076 0.00008 0.00084 3.03345 D14 1.03051 0.00003 0.00033 0.00056 0.00089 1.03139 D15 -1.11775 0.00004 0.00063 0.00002 0.00065 -1.11710 D16 1.02879 0.00005 0.00080 -0.00128 -0.00048 1.02831 D17 -0.97331 0.00003 0.00038 -0.00081 -0.00043 -0.97374 D18 -3.12157 0.00004 0.00067 -0.00134 -0.00067 -3.12224 D19 -1.02436 0.00016 -0.00107 0.00081 -0.00026 -1.02462 D20 -3.13378 0.00016 -0.00093 0.00050 -0.00043 -3.13421 D21 1.06678 0.00015 -0.00095 0.00050 -0.00045 1.06633 D22 1.16769 -0.00012 -0.00138 -0.00370 -0.00508 1.16261 D23 -0.94174 -0.00012 -0.00123 -0.00401 -0.00525 -0.94698 D24 -3.02437 -0.00012 -0.00126 -0.00401 -0.00527 -3.02963 D25 -3.07725 -0.00009 -0.00145 -0.00256 -0.00401 -3.08127 D26 1.09651 -0.00009 -0.00131 -0.00287 -0.00418 1.09233 D27 -0.98612 -0.00009 -0.00133 -0.00287 -0.00420 -0.99032 D28 1.06099 -0.00007 -0.00017 0.00121 0.00104 1.06203 D29 -1.06699 0.00001 -0.00012 0.00145 0.00133 -1.06566 D30 3.13274 0.00013 0.00012 0.00250 0.00262 3.13536 D31 0.99942 -0.00007 0.00071 -0.00523 -0.00453 0.99489 D32 -1.07128 0.00002 0.00059 -0.00358 -0.00299 -1.07428 D33 3.11674 0.00004 0.00075 -0.00339 -0.00265 3.11409 D34 3.12581 -0.00015 0.00049 -0.00577 -0.00527 3.12053 D35 1.05511 -0.00006 0.00038 -0.00412 -0.00374 1.05136 D36 -1.04006 -0.00004 0.00053 -0.00393 -0.00340 -1.04345 D37 -1.12837 0.00000 0.00106 -0.00525 -0.00419 -1.13256 D38 3.08411 0.00009 0.00094 -0.00360 -0.00265 3.08145 D39 0.98894 0.00011 0.00110 -0.00341 -0.00231 0.98664 D40 0.91234 -0.00003 -0.00060 -0.00054 -0.00114 0.91119 D41 3.07787 -0.00009 0.00016 -0.00320 -0.00304 3.07484 D42 -1.11116 0.00007 -0.00002 -0.00035 -0.00037 -1.11153 D43 3.06072 -0.00003 -0.00065 0.00038 -0.00027 3.06045 D44 -1.05693 -0.00010 0.00011 -0.00227 -0.00216 -1.05909 D45 1.03722 0.00007 -0.00007 0.00058 0.00050 1.03772 D46 -1.21886 0.00001 -0.00051 0.00015 -0.00035 -1.21921 D47 0.94668 -0.00006 0.00026 -0.00251 -0.00225 0.94443 D48 3.04083 0.00011 0.00007 0.00034 0.00042 3.04125 D49 -1.24472 0.00011 -0.00119 0.00806 0.00687 -1.23785 D50 2.92813 -0.00005 -0.00122 0.00783 0.00661 2.93475 D51 0.89894 0.00009 -0.00141 0.00946 0.00805 0.90699 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.021910 0.001800 NO RMS Displacement 0.005286 0.001200 NO Predicted change in Energy=-1.235702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.357714 -1.948489 0.024992 2 6 0 -2.352125 -1.068872 -0.623374 3 1 0 -1.851770 -1.338950 -1.553434 4 1 0 -3.383569 -0.807080 -0.855574 5 6 0 -1.666943 0.108807 0.066194 6 6 0 -0.255319 -0.255440 0.548178 7 1 0 -0.346470 -1.067356 1.279115 8 1 0 0.139383 0.607544 1.086657 9 6 0 0.729546 -0.680614 -0.535459 10 1 0 0.832355 0.094274 -1.296002 11 1 0 0.377492 -1.580589 -1.043848 12 6 0 2.109924 -0.988071 0.006105 13 1 0 2.077555 -1.699223 0.831350 14 1 0 2.778919 -1.353266 -0.771463 15 6 0 -1.654254 1.331013 -0.840154 16 1 0 -1.140125 1.124086 -1.777720 17 1 0 -1.157681 2.165183 -0.345517 18 1 0 -2.677286 1.626603 -1.069085 19 8 0 -2.436164 0.503606 1.203955 20 1 0 -2.485124 -0.233538 1.814435 21 8 0 2.731831 0.183707 0.588202 22 8 0 3.073100 1.046087 -0.323901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092766 0.000000 3 H 1.766054 1.090096 0.000000 4 H 1.769348 1.089188 1.765306 0.000000 5 C 2.170560 1.527058 2.180219 2.152978 0.000000 6 C 2.749583 2.535902 2.852968 3.472864 1.535470 7 H 2.528699 2.764438 3.219165 3.721372 2.144338 8 H 3.727725 3.455747 3.837136 4.264343 2.133752 9 C 3.384196 3.107276 2.851819 4.127491 2.593902 10 H 4.011788 3.456335 3.053674 4.333640 2.846450 11 H 2.959581 2.808818 2.299494 3.844391 2.875059 12 C 4.569743 4.506956 4.272036 5.563607 3.933380 13 H 4.514859 4.704851 4.610486 5.784938 4.227967 14 H 5.231981 5.141052 4.696271 6.187217 4.754473 15 C 3.463880 2.508677 2.770647 2.749947 1.521649 16 H 3.764706 2.758717 2.573575 3.100452 2.169873 17 H 4.301122 3.458758 3.770911 3.748211 2.158132 18 H 3.752388 2.751358 3.116180 2.543076 2.147872 19 O 2.721926 2.412236 3.367451 2.618613 1.429010 20 H 2.481813 2.580384 3.600780 2.874909 1.960349 21 O 5.546795 5.374335 5.283416 6.361154 4.430273 22 O 6.211517 5.830591 5.608430 6.738359 4.847543 6 7 8 9 10 6 C 0.000000 7 H 1.096260 0.000000 8 H 1.091096 1.754533 0.000000 9 C 1.524795 2.144775 2.153811 0.000000 10 H 2.169409 3.061085 2.533914 1.090618 0.000000 11 H 2.165875 2.486701 3.063278 1.091950 1.753752 12 C 2.534752 2.767800 2.756195 1.514353 2.121116 13 H 2.758078 2.544730 3.023718 2.173214 3.048406 14 H 3.486155 3.748956 3.776842 2.169813 2.481859 15 C 2.530083 3.457423 2.730045 3.134005 2.814347 16 H 2.845308 3.844027 3.179405 2.880247 2.276673 17 H 2.733562 3.707668 2.481882 3.419980 3.025282 18 H 3.467499 4.266633 3.690438 4.149037 3.836288 19 O 2.400475 2.615415 2.580311 3.801271 4.135282 20 H 2.564355 2.357045 2.850459 4.006991 4.559380 21 O 3.019523 3.393886 2.673739 2.453327 2.676982 22 O 3.678704 4.327789 3.284614 2.918647 2.621424 11 12 13 14 15 11 H 0.000000 12 C 2.110640 0.000000 13 H 2.533901 1.089869 0.000000 14 H 2.427493 1.088822 1.783425 0.000000 15 C 3.556249 4.501482 5.089465 5.182962 0.000000 16 H 3.187004 4.266855 5.013161 4.744336 1.089118 17 H 4.107947 4.554546 5.175462 5.296955 1.089537 18 H 4.429265 5.559671 6.105841 6.224016 1.089209 19 O 4.160907 4.932228 5.036363 5.877699 2.339736 20 H 4.263671 4.995382 4.892109 5.970830 3.191396 21 O 3.364408 1.448679 2.008140 2.052607 4.753342 22 O 3.831977 2.274733 3.140453 2.458404 4.763987 16 17 18 19 20 16 H 0.000000 17 H 1.770706 0.000000 18 H 1.765660 1.767150 0.000000 19 O 3.309849 2.606956 2.546757 0.000000 20 H 4.068875 3.490180 3.436821 0.958366 0.000000 21 O 4.633999 4.463898 5.838416 5.214371 5.375347 22 O 4.457683 4.376340 5.827455 5.742876 6.091286 21 22 21 O 0.000000 22 O 1.300806 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.350728 -1.946094 0.011286 2 6 0 -2.341478 -1.063467 -0.632936 3 1 0 -1.838712 -1.330130 -1.562682 4 1 0 -3.371703 -0.798669 -0.867130 5 6 0 -1.656280 0.109694 0.064273 6 6 0 -0.246850 -0.259436 0.548956 7 1 0 -0.341795 -1.074588 1.275797 8 1 0 0.147761 0.600283 1.092698 9 6 0 0.740616 -0.681379 -0.533577 10 1 0 0.847243 0.096861 -1.290161 11 1 0 0.388490 -1.578309 -1.047269 12 6 0 2.118719 -0.993940 0.010853 13 1 0 2.082447 -1.708880 0.832656 14 1 0 2.789469 -1.356746 -0.766321 15 6 0 -1.638487 1.336097 -0.836302 16 1 0 -1.121807 1.132594 -1.773215 17 1 0 -1.141922 2.167017 -0.336217 18 1 0 -2.660248 1.634663 -1.067042 19 8 0 -2.428330 0.500607 1.201460 20 1 0 -2.480567 -0.239290 1.808328 21 8 0 2.740968 0.173941 0.600368 22 8 0 3.086690 1.039936 -0.306619 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0225420 0.7472456 0.7148514 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 487.8994157313 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 487.8845701335 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r055-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 0.000270 -0.000044 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045326255 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010892 -0.000000629 0.000052469 2 6 -0.000039194 0.000041843 0.000001995 3 1 0.000028492 0.000043893 -0.000013222 4 1 -0.000086035 -0.000003879 -0.000005521 5 6 -0.000075004 0.000007184 0.000207255 6 6 0.000118771 -0.000066599 0.000029042 7 1 0.000005522 -0.000040913 0.000032918 8 1 0.000029792 0.000044672 0.000034289 9 6 0.000007334 0.000037703 -0.000050941 10 1 0.000008402 0.000020122 -0.000008757 11 1 0.000049942 -0.000063310 0.000009464 12 6 -0.000084004 0.000170613 0.000054790 13 1 0.000004666 -0.000005368 0.000049147 14 1 0.000012353 -0.000056062 -0.000079210 15 6 -0.000087256 -0.000011225 0.000072334 16 1 0.000010782 -0.000046767 -0.000009986 17 1 0.000017701 0.000013422 0.000033647 18 1 -0.000071033 0.000036443 -0.000019850 19 8 0.000112586 0.000112482 -0.000436581 20 1 0.000063526 -0.000131376 0.000014406 21 8 -0.000094131 -0.000373100 0.000370777 22 8 0.000055897 0.000270849 -0.000338465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436581 RMS 0.000116228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436111 RMS 0.000073561 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-05 DEPred=-1.24D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.4023D-01 1.0186D-01 Trust test= 9.39D-01 RLast= 3.40D-02 DXMaxT set to 3.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00282 0.00296 0.00364 0.00449 Eigenvalues --- 0.00746 0.01111 0.03173 0.03510 0.04370 Eigenvalues --- 0.04793 0.04836 0.04909 0.05362 0.05422 Eigenvalues --- 0.05527 0.05614 0.05710 0.06031 0.06935 Eigenvalues --- 0.08483 0.08854 0.11754 0.12227 0.12552 Eigenvalues --- 0.13860 0.15940 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16069 0.16219 0.16590 0.16707 Eigenvalues --- 0.21658 0.22084 0.22961 0.26279 0.28451 Eigenvalues --- 0.28983 0.29399 0.30121 0.30830 0.33507 Eigenvalues --- 0.33873 0.33962 0.34072 0.34210 0.34223 Eigenvalues --- 0.34292 0.34318 0.34343 0.34357 0.34402 Eigenvalues --- 0.34609 0.37403 0.39694 0.53578 0.58305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.02450989D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92026 0.06980 0.00995 Iteration 1 RMS(Cart)= 0.00197882 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06503 0.00003 -0.00005 0.00020 0.00015 2.06518 R2 2.05998 0.00001 -0.00005 0.00016 0.00011 2.06010 R3 2.05827 0.00008 -0.00004 0.00032 0.00028 2.05855 R4 2.88572 -0.00004 -0.00020 0.00029 0.00009 2.88581 R5 2.90162 0.00015 -0.00006 0.00059 0.00053 2.90214 R6 2.87550 -0.00006 -0.00013 0.00010 -0.00003 2.87547 R7 2.70044 -0.00044 0.00006 -0.00111 -0.00105 2.69939 R8 2.07163 0.00005 -0.00005 0.00027 0.00022 2.07185 R9 2.06187 0.00006 -0.00005 0.00030 0.00024 2.06211 R10 2.88145 -0.00003 -0.00009 0.00010 0.00001 2.88146 R11 2.06097 0.00002 -0.00006 0.00021 0.00015 2.06112 R12 2.06349 0.00003 -0.00004 0.00019 0.00015 2.06364 R13 2.86171 -0.00008 -0.00018 0.00014 -0.00004 2.86167 R14 2.05955 0.00004 -0.00003 0.00018 0.00015 2.05970 R15 2.05758 0.00008 -0.00010 0.00044 0.00034 2.05792 R16 2.73761 -0.00009 0.00014 -0.00048 -0.00034 2.73727 R17 2.05814 0.00002 -0.00005 0.00018 0.00013 2.05827 R18 2.05893 0.00003 -0.00005 0.00020 0.00016 2.05908 R19 2.05831 0.00008 -0.00004 0.00032 0.00028 2.05858 R20 1.81105 0.00011 -0.00005 0.00031 0.00026 1.81131 R21 2.45817 0.00043 0.00022 0.00027 0.00049 2.45865 A1 1.88508 0.00006 0.00003 0.00021 0.00024 1.88532 A2 1.89138 0.00000 0.00003 -0.00005 -0.00002 1.89135 A3 1.93387 -0.00005 -0.00005 -0.00024 -0.00029 1.93359 A4 1.88844 0.00002 0.00002 0.00013 0.00015 1.88859 A5 1.95023 -0.00006 -0.00005 -0.00026 -0.00031 1.94992 A6 1.91326 0.00004 0.00003 0.00022 0.00024 1.91351 A7 1.95121 0.00002 0.00015 0.00016 0.00030 1.95151 A8 1.93287 -0.00002 0.00005 -0.00012 -0.00006 1.93281 A9 1.90823 -0.00001 -0.00018 -0.00003 -0.00021 1.90802 A10 1.94964 0.00006 0.00015 0.00032 0.00047 1.95011 A11 1.88650 0.00000 -0.00009 0.00013 0.00004 1.88655 A12 1.83053 -0.00005 -0.00012 -0.00050 -0.00062 1.82991 A13 1.88446 0.00000 0.00002 0.00006 0.00008 1.88454 A14 1.87534 -0.00002 0.00000 -0.00006 -0.00006 1.87529 A15 2.02291 0.00005 0.00006 0.00004 0.00010 2.02301 A16 1.86169 0.00001 0.00004 -0.00013 -0.00009 1.86160 A17 1.89762 -0.00003 -0.00004 0.00000 -0.00005 1.89757 A18 1.91519 -0.00002 -0.00007 0.00008 0.00000 1.91519 A19 1.93731 0.00002 0.00001 0.00018 0.00019 1.93750 A20 1.93098 0.00006 0.00006 0.00019 0.00025 1.93124 A21 1.97275 -0.00009 -0.00003 -0.00043 -0.00046 1.97229 A22 1.86639 0.00000 0.00007 0.00017 0.00024 1.86663 A23 1.88358 0.00003 -0.00010 0.00034 0.00023 1.88381 A24 1.86821 -0.00002 -0.00001 -0.00042 -0.00044 1.86778 A25 1.95648 0.00003 0.00003 0.00019 0.00021 1.95670 A26 1.95279 -0.00007 0.00006 -0.00056 -0.00050 1.95229 A27 1.95065 0.00002 -0.00018 0.00043 0.00025 1.95090 A28 1.91786 0.00001 0.00013 -0.00022 -0.00008 1.91778 A29 1.80934 -0.00003 0.00007 -0.00040 -0.00032 1.80902 A30 1.86971 0.00004 -0.00012 0.00059 0.00047 1.87018 A31 1.94344 -0.00006 -0.00003 -0.00032 -0.00035 1.94310 A32 1.92660 -0.00003 -0.00010 0.00003 -0.00007 1.92653 A33 1.91276 0.00004 0.00003 0.00016 0.00019 1.91295 A34 1.89772 0.00004 0.00005 0.00007 0.00011 1.89783 A35 1.89021 0.00001 0.00002 0.00008 0.00010 1.89031 A36 1.89201 0.00000 0.00003 -0.00002 0.00002 1.89203 A37 1.89882 -0.00018 -0.00026 -0.00054 -0.00080 1.89802 A38 1.94671 -0.00014 -0.00012 -0.00037 -0.00050 1.94621 D1 0.95075 -0.00003 -0.00069 -0.00098 -0.00166 0.94909 D2 3.13709 0.00004 -0.00033 -0.00053 -0.00086 3.13622 D3 -1.13752 -0.00003 -0.00055 -0.00121 -0.00177 -1.13928 D4 -1.15234 -0.00002 -0.00066 -0.00090 -0.00156 -1.15390 D5 1.03400 0.00005 -0.00031 -0.00046 -0.00077 1.03323 D6 3.04258 -0.00003 -0.00053 -0.00114 -0.00167 3.04091 D7 3.03745 -0.00003 -0.00067 -0.00105 -0.00171 3.03573 D8 -1.05940 0.00004 -0.00031 -0.00060 -0.00092 -1.06031 D9 0.94918 -0.00004 -0.00053 -0.00129 -0.00182 0.94736 D10 -1.07269 0.00001 0.00032 -0.00092 -0.00060 -1.07329 D11 -3.07475 0.00001 0.00027 -0.00077 -0.00050 -3.07525 D12 1.05994 0.00001 0.00032 -0.00085 -0.00053 1.05941 D13 3.03345 -0.00002 0.00002 -0.00113 -0.00111 3.03235 D14 1.03139 -0.00002 -0.00003 -0.00098 -0.00101 1.03038 D15 -1.11710 -0.00002 0.00002 -0.00106 -0.00104 -1.11814 D16 1.02831 0.00001 0.00013 -0.00078 -0.00064 1.02767 D17 -0.97374 0.00001 0.00008 -0.00063 -0.00055 -0.97429 D18 -3.12224 0.00001 0.00013 -0.00071 -0.00058 -3.12282 D19 -1.02462 -0.00003 -0.00010 0.00011 0.00000 -1.02462 D20 -3.13421 -0.00002 -0.00007 0.00021 0.00014 -3.13407 D21 1.06633 -0.00003 -0.00008 0.00011 0.00004 1.06637 D22 1.16261 0.00001 0.00024 0.00046 0.00070 1.16331 D23 -0.94698 0.00002 0.00027 0.00057 0.00084 -0.94614 D24 -3.02963 0.00002 0.00027 0.00047 0.00074 -3.02889 D25 -3.08127 0.00002 0.00015 0.00048 0.00063 -3.08064 D26 1.09233 0.00002 0.00018 0.00059 0.00077 1.09309 D27 -0.99032 0.00002 0.00018 0.00049 0.00067 -0.98965 D28 1.06203 0.00003 -0.00010 0.00135 0.00125 1.06328 D29 -1.06566 0.00002 -0.00012 0.00110 0.00098 -1.06468 D30 3.13536 -0.00002 -0.00019 0.00093 0.00073 3.13609 D31 0.99489 0.00001 0.00044 -0.00253 -0.00209 0.99280 D32 -1.07428 -0.00004 0.00031 -0.00297 -0.00267 -1.07694 D33 3.11409 0.00000 0.00030 -0.00227 -0.00197 3.11212 D34 3.12053 0.00002 0.00048 -0.00243 -0.00195 3.11858 D35 1.05136 -0.00003 0.00034 -0.00287 -0.00253 1.04883 D36 -1.04345 0.00002 0.00033 -0.00217 -0.00184 -1.04529 D37 -1.13256 0.00001 0.00046 -0.00255 -0.00209 -1.13465 D38 3.08145 -0.00004 0.00032 -0.00299 -0.00267 3.07879 D39 0.98664 0.00000 0.00031 -0.00229 -0.00197 0.98466 D40 0.91119 0.00000 0.00002 -0.00044 -0.00042 0.91077 D41 3.07484 -0.00001 0.00026 -0.00101 -0.00075 3.07409 D42 -1.11153 0.00001 0.00003 -0.00034 -0.00031 -1.11184 D43 3.06045 0.00000 -0.00005 -0.00026 -0.00032 3.06013 D44 -1.05909 -0.00001 0.00019 -0.00083 -0.00064 -1.05974 D45 1.03772 0.00000 -0.00005 -0.00016 -0.00021 1.03752 D46 -1.21921 0.00000 -0.00003 -0.00011 -0.00015 -1.21936 D47 0.94443 -0.00001 0.00021 -0.00068 -0.00047 0.94396 D48 3.04125 0.00001 -0.00002 -0.00001 -0.00004 3.04121 D49 -1.23785 0.00006 -0.00069 0.00502 0.00433 -1.23351 D50 2.93475 0.00003 -0.00067 0.00481 0.00414 2.93889 D51 0.90699 0.00001 -0.00081 0.00499 0.00418 0.91117 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.010362 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-1.217842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.357267 -1.948388 0.023240 2 6 0 -2.352547 -1.068081 -0.624330 3 1 0 -1.852906 -1.336856 -1.555222 4 1 0 -3.384442 -0.806238 -0.855163 5 6 0 -1.666590 0.108799 0.065933 6 6 0 -0.255012 -0.256361 0.548251 7 1 0 -0.346721 -1.068160 1.279420 8 1 0 0.140152 0.606561 1.086749 9 6 0 0.729844 -0.682334 -0.535088 10 1 0 0.831876 0.091429 -1.296995 11 1 0 0.378867 -1.583771 -1.041799 12 6 0 2.110392 -0.987795 0.007117 13 1 0 2.078704 -1.697408 0.833817 14 1 0 2.779280 -1.354369 -0.770147 15 6 0 -1.653874 1.331688 -0.839466 16 1 0 -1.140151 1.124933 -1.777373 17 1 0 -1.156600 2.165275 -0.344367 18 1 0 -2.676969 1.628047 -1.067817 19 8 0 -2.435694 0.503359 1.203161 20 1 0 -2.484033 -0.234244 1.813355 21 8 0 2.731637 0.185158 0.587100 22 8 0 3.067616 1.048179 -0.326727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092845 0.000000 3 H 1.766322 1.090156 0.000000 4 H 1.769516 1.089335 1.765570 0.000000 5 C 2.170455 1.527104 2.180086 2.153306 0.000000 6 C 2.749194 2.536432 2.854003 3.473509 1.535749 7 H 2.528850 2.765429 3.221177 3.721934 2.144723 8 H 3.727723 3.456265 3.837859 4.264949 2.134046 9 C 3.383028 3.107717 2.853011 4.128577 2.594228 10 H 4.009303 3.455068 3.052006 4.333401 2.846087 11 H 2.958662 2.810843 2.303341 3.847322 2.876762 12 C 4.569789 4.508103 4.274398 5.565042 3.933392 13 H 4.516399 4.707253 4.614657 5.787296 4.228387 14 H 5.231294 5.141875 4.698277 6.188631 4.754541 15 C 3.463801 2.508649 2.770026 2.750607 1.521633 16 H 3.764158 2.758392 2.572504 3.101087 2.169664 17 H 4.301041 3.458794 3.770402 3.748877 2.158131 18 H 3.752799 2.751551 3.115652 2.543911 2.148108 19 O 2.722026 2.411651 3.366706 2.617607 1.428456 20 H 2.481707 2.579705 3.600192 2.873830 1.959432 21 O 5.546792 5.374673 5.284327 6.361558 4.429656 22 O 6.207355 5.826259 5.604385 6.734030 4.842451 6 7 8 9 10 6 C 0.000000 7 H 1.096374 0.000000 8 H 1.091224 1.754668 0.000000 9 C 1.524802 2.144830 2.153914 0.000000 10 H 2.169612 3.061316 2.534972 1.090698 0.000000 11 H 2.166121 2.486039 3.063537 1.092030 1.754035 12 C 2.534356 2.768144 2.754891 1.514333 2.121329 13 H 2.757607 2.545035 3.021627 2.173407 3.048750 14 H 3.485790 3.748937 3.776018 2.169579 2.481992 15 C 2.530706 3.457976 2.730320 3.135450 2.815410 16 H 2.846044 3.844889 3.179792 2.882077 2.277671 17 H 2.733852 3.707788 2.481784 3.421100 3.026942 18 H 3.468218 4.267213 3.690767 4.150667 3.837409 19 O 2.400303 2.615204 2.580540 3.801054 4.134910 20 H 2.563106 2.355547 2.849782 4.005618 4.558025 21 O 3.019358 3.395056 2.672644 2.453370 2.677255 22 O 3.675224 4.326234 3.280699 2.916036 2.618267 11 12 13 14 15 11 H 0.000000 12 C 2.110353 0.000000 13 H 2.533831 1.089949 0.000000 14 H 2.426604 1.089003 1.783588 0.000000 15 C 3.559898 4.501822 5.089935 5.183876 0.000000 16 H 3.191483 4.267792 5.014474 4.745881 1.089187 17 H 4.110890 4.553969 5.174517 5.297201 1.089620 18 H 4.433349 5.560300 6.106659 6.225277 1.089355 19 O 4.161455 4.931628 5.035829 5.877164 2.338738 20 H 4.262549 4.993904 4.890696 5.969224 3.190418 21 O 3.364217 1.448498 2.007797 2.052934 4.752087 22 O 3.829865 2.274406 3.140551 2.460081 4.757705 16 17 18 19 20 16 H 0.000000 17 H 1.770900 0.000000 18 H 1.765900 1.767346 0.000000 19 O 3.308832 2.606317 2.545678 0.000000 20 H 4.067764 3.489346 3.436059 0.958505 0.000000 21 O 4.632996 4.461713 5.837268 5.213645 5.374274 22 O 4.451468 4.369465 5.821144 5.737927 6.086491 21 22 21 O 0.000000 22 O 1.301064 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.349967 -1.946141 0.006668 2 6 0 -2.341497 -1.061810 -0.635358 3 1 0 -1.839383 -1.325714 -1.566313 4 1 0 -3.372146 -0.796547 -0.867843 5 6 0 -1.655523 0.109409 0.064452 6 6 0 -0.246196 -0.261472 0.548983 7 1 0 -0.341793 -1.077653 1.274756 8 1 0 0.148877 0.597303 1.094136 9 6 0 0.741320 -0.682549 -0.533850 10 1 0 0.847266 0.095769 -1.290565 11 1 0 0.390258 -1.580122 -1.047316 12 6 0 2.119538 -0.994048 0.010842 13 1 0 2.083849 -1.708757 0.832976 14 1 0 2.790219 -1.357035 -0.766561 15 6 0 -1.637578 1.337912 -0.833225 16 1 0 -1.121242 1.136044 -1.770761 17 1 0 -1.140312 2.167428 -0.331328 18 1 0 -2.659370 1.637658 -1.062984 19 8 0 -2.427520 0.498321 1.201664 20 1 0 -2.479219 -0.242992 1.807068 21 8 0 2.741147 0.174059 0.600143 22 8 0 3.081696 1.042134 -0.307182 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0210962 0.7478825 0.7153113 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 487.9438106391 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 487.9289638000 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r055-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000706 -0.000048 -0.000101 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045327417 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002316 0.000016606 0.000001312 2 6 0.000014969 -0.000002473 -0.000024179 3 1 0.000003650 0.000010447 0.000018414 4 1 0.000023358 0.000001982 0.000014671 5 6 -0.000038141 0.000044176 0.000042023 6 6 0.000008660 -0.000012408 -0.000024466 7 1 -0.000007483 0.000009971 -0.000021106 8 1 -0.000009624 -0.000009271 -0.000016488 9 6 -0.000022930 -0.000007748 -0.000016119 10 1 0.000005792 -0.000030147 0.000038575 11 1 0.000013236 0.000002874 0.000018682 12 6 -0.000037586 0.000030290 -0.000001318 13 1 -0.000018746 0.000001673 -0.000011923 14 1 -0.000003541 0.000001938 0.000025237 15 6 0.000026765 -0.000005409 -0.000043213 16 1 -0.000004308 0.000009596 0.000004847 17 1 -0.000007841 -0.000023661 -0.000001658 18 1 0.000020096 -0.000017319 0.000009234 19 8 -0.000009115 -0.000046431 0.000004609 20 1 0.000006990 0.000021671 0.000003195 21 8 -0.000022901 -0.000175334 0.000126544 22 8 0.000056383 0.000178976 -0.000146872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178976 RMS 0.000043983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236632 RMS 0.000027567 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.16D-06 DEPred=-1.22D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 5.4023D-01 3.5020D-02 Trust test= 9.54D-01 RLast= 1.17D-02 DXMaxT set to 3.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00221 0.00266 0.00295 0.00365 0.00448 Eigenvalues --- 0.00649 0.01100 0.03173 0.03518 0.04423 Eigenvalues --- 0.04777 0.04866 0.04909 0.05353 0.05424 Eigenvalues --- 0.05530 0.05611 0.05713 0.06192 0.07023 Eigenvalues --- 0.08456 0.08861 0.11753 0.12236 0.12549 Eigenvalues --- 0.14084 0.15909 0.15993 0.16000 0.16000 Eigenvalues --- 0.16031 0.16066 0.16218 0.16589 0.16949 Eigenvalues --- 0.21355 0.22202 0.22997 0.26945 0.28771 Eigenvalues --- 0.29067 0.29404 0.30471 0.32063 0.33607 Eigenvalues --- 0.33944 0.33980 0.34111 0.34212 0.34271 Eigenvalues --- 0.34310 0.34338 0.34356 0.34399 0.34556 Eigenvalues --- 0.35977 0.37601 0.41106 0.51484 0.56220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.40198251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06793 -0.05931 -0.00968 0.00106 Iteration 1 RMS(Cart)= 0.00142327 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06518 -0.00001 0.00002 -0.00002 0.00000 2.06518 R2 2.06010 -0.00002 0.00002 -0.00003 -0.00002 2.06008 R3 2.05855 -0.00002 0.00002 -0.00004 -0.00001 2.05853 R4 2.88581 -0.00005 0.00002 -0.00012 -0.00009 2.88571 R5 2.90214 -0.00004 0.00003 -0.00008 -0.00005 2.90209 R6 2.87547 -0.00001 0.00001 -0.00002 -0.00001 2.87545 R7 2.69939 0.00000 -0.00007 -0.00013 -0.00020 2.69919 R8 2.07185 -0.00002 0.00002 -0.00003 -0.00001 2.07184 R9 2.06211 -0.00002 0.00002 -0.00003 0.00000 2.06211 R10 2.88146 -0.00004 0.00000 -0.00012 -0.00011 2.88135 R11 2.06112 -0.00005 0.00002 -0.00012 -0.00010 2.06102 R12 2.06364 -0.00002 0.00002 -0.00003 -0.00001 2.06363 R13 2.86167 -0.00004 0.00001 -0.00010 -0.00009 2.86159 R14 2.05970 -0.00001 0.00001 -0.00001 0.00000 2.05971 R15 2.05792 -0.00002 0.00003 -0.00001 0.00003 2.05794 R16 2.73727 0.00001 -0.00003 -0.00004 -0.00007 2.73719 R17 2.05827 -0.00001 0.00002 -0.00001 0.00001 2.05827 R18 2.05908 -0.00002 0.00002 -0.00004 -0.00003 2.05906 R19 2.05858 -0.00003 0.00002 -0.00004 -0.00002 2.05857 R20 1.81131 -0.00001 0.00003 0.00001 0.00003 1.81135 R21 2.45865 0.00024 0.00003 0.00042 0.00044 2.45910 A1 1.88532 0.00001 0.00001 0.00010 0.00011 1.88543 A2 1.89135 0.00001 0.00000 0.00002 0.00002 1.89137 A3 1.93359 -0.00001 -0.00002 -0.00010 -0.00012 1.93347 A4 1.88859 0.00002 0.00001 0.00014 0.00015 1.88874 A5 1.94992 -0.00001 -0.00002 -0.00010 -0.00012 1.94980 A6 1.91351 -0.00001 0.00001 -0.00005 -0.00004 1.91347 A7 1.95151 -0.00001 0.00000 -0.00027 -0.00027 1.95125 A8 1.93281 0.00000 -0.00001 -0.00010 -0.00011 1.93270 A9 1.90802 0.00000 0.00001 0.00009 0.00010 1.90813 A10 1.95011 -0.00001 0.00001 -0.00009 -0.00008 1.95002 A11 1.88655 0.00001 0.00001 0.00014 0.00015 1.88670 A12 1.82991 0.00002 -0.00003 0.00028 0.00025 1.83016 A13 1.88454 0.00000 0.00001 -0.00006 -0.00005 1.88449 A14 1.87529 0.00000 0.00000 -0.00004 -0.00004 1.87524 A15 2.02301 0.00000 -0.00002 0.00000 -0.00002 2.02299 A16 1.86160 0.00001 0.00000 0.00010 0.00009 1.86169 A17 1.89757 0.00000 0.00001 -0.00005 -0.00004 1.89753 A18 1.91519 0.00000 0.00001 0.00006 0.00007 1.91526 A19 1.93750 0.00000 0.00001 0.00005 0.00006 1.93756 A20 1.93124 0.00000 0.00001 0.00005 0.00006 1.93130 A21 1.97229 0.00000 -0.00003 -0.00005 -0.00008 1.97221 A22 1.86663 0.00001 0.00001 0.00014 0.00015 1.86678 A23 1.88381 -0.00001 0.00003 -0.00008 -0.00005 1.88377 A24 1.86778 -0.00001 -0.00003 -0.00011 -0.00014 1.86764 A25 1.95670 -0.00003 0.00002 -0.00018 -0.00016 1.95653 A26 1.95229 0.00000 -0.00004 -0.00005 -0.00009 1.95219 A27 1.95090 0.00005 0.00003 0.00033 0.00036 1.95126 A28 1.91778 0.00000 -0.00001 -0.00011 -0.00012 1.91765 A29 1.80902 0.00000 -0.00004 0.00005 0.00001 1.80903 A30 1.87018 -0.00002 0.00005 -0.00002 0.00002 1.87020 A31 1.94310 0.00002 -0.00003 0.00014 0.00011 1.94321 A32 1.92653 -0.00002 0.00000 -0.00013 -0.00012 1.92641 A33 1.91295 -0.00002 0.00001 -0.00011 -0.00010 1.91285 A34 1.89783 0.00000 0.00000 0.00003 0.00004 1.89787 A35 1.89031 0.00000 0.00001 0.00004 0.00005 1.89036 A36 1.89203 0.00001 0.00000 0.00003 0.00003 1.89206 A37 1.89802 0.00002 -0.00004 0.00008 0.00004 1.89806 A38 1.94621 0.00006 -0.00005 0.00028 0.00022 1.94644 D1 0.94909 0.00001 -0.00001 0.00007 0.00006 0.94915 D2 3.13622 -0.00001 0.00000 -0.00033 -0.00033 3.13589 D3 -1.13928 0.00001 -0.00003 0.00001 -0.00003 -1.13931 D4 -1.15390 0.00001 0.00000 0.00009 0.00008 -1.15382 D5 1.03323 -0.00001 0.00000 -0.00032 -0.00031 1.03292 D6 3.04091 0.00001 -0.00003 0.00002 -0.00001 3.04090 D7 3.03573 0.00000 -0.00001 0.00001 0.00000 3.03573 D8 -1.06031 -0.00001 -0.00001 -0.00039 -0.00040 -1.06071 D9 0.94736 0.00001 -0.00004 -0.00006 -0.00009 0.94727 D10 -1.07329 0.00000 -0.00006 -0.00125 -0.00131 -1.07460 D11 -3.07525 -0.00001 -0.00006 -0.00131 -0.00137 -3.07662 D12 1.05941 -0.00001 -0.00006 -0.00135 -0.00141 1.05800 D13 3.03235 0.00001 -0.00006 -0.00084 -0.00089 3.03145 D14 1.03038 0.00001 -0.00006 -0.00090 -0.00096 1.02943 D15 -1.11814 0.00001 -0.00006 -0.00094 -0.00100 -1.11914 D16 1.02767 -0.00001 -0.00004 -0.00120 -0.00124 1.02643 D17 -0.97429 -0.00001 -0.00004 -0.00127 -0.00130 -0.97560 D18 -3.12282 -0.00001 -0.00004 -0.00131 -0.00135 -3.12417 D19 -1.02462 0.00001 -0.00002 0.00014 0.00012 -1.02449 D20 -3.13407 0.00001 -0.00001 0.00009 0.00009 -3.13399 D21 1.06637 0.00001 -0.00001 0.00020 0.00019 1.06655 D22 1.16331 -0.00001 -0.00001 -0.00036 -0.00037 1.16294 D23 -0.94614 -0.00002 0.00000 -0.00040 -0.00041 -0.94655 D24 -3.02889 -0.00001 -0.00001 -0.00030 -0.00031 -3.02920 D25 -3.08064 0.00000 -0.00001 -0.00008 -0.00009 -3.08073 D26 1.09309 0.00000 0.00000 -0.00012 -0.00012 1.09297 D27 -0.98965 0.00000 -0.00001 -0.00002 -0.00003 -0.98968 D28 1.06328 0.00000 0.00009 0.00083 0.00092 1.06420 D29 -1.06468 0.00001 0.00008 0.00102 0.00109 -1.06359 D30 3.13609 0.00001 0.00007 0.00091 0.00098 3.13708 D31 0.99280 0.00000 -0.00017 -0.00109 -0.00126 0.99154 D32 -1.07694 -0.00001 -0.00020 -0.00133 -0.00153 -1.07847 D33 3.11212 0.00000 -0.00015 -0.00120 -0.00134 3.11078 D34 3.11858 0.00000 -0.00017 -0.00120 -0.00137 3.11721 D35 1.04883 -0.00001 -0.00020 -0.00144 -0.00164 1.04719 D36 -1.04529 -0.00001 -0.00015 -0.00131 -0.00145 -1.04674 D37 -1.13465 0.00001 -0.00016 -0.00108 -0.00125 -1.13590 D38 3.07879 0.00000 -0.00019 -0.00132 -0.00151 3.07727 D39 0.98466 0.00000 -0.00014 -0.00119 -0.00133 0.98334 D40 0.91077 0.00001 -0.00005 0.00002 -0.00002 0.91075 D41 3.07409 -0.00001 -0.00007 -0.00031 -0.00038 3.07371 D42 -1.11184 0.00000 -0.00002 -0.00014 -0.00017 -1.11201 D43 3.06013 0.00001 -0.00003 -0.00001 -0.00004 3.06009 D44 -1.05974 -0.00001 -0.00006 -0.00034 -0.00040 -1.06013 D45 1.03752 0.00000 -0.00001 -0.00017 -0.00018 1.03733 D46 -1.21936 0.00001 -0.00002 0.00006 0.00004 -1.21931 D47 0.94396 -0.00001 -0.00005 -0.00027 -0.00031 0.94365 D48 3.04121 0.00000 0.00000 -0.00010 -0.00010 3.04111 D49 -1.23351 0.00000 0.00034 0.00210 0.00244 -1.23107 D50 2.93889 0.00001 0.00032 0.00212 0.00244 2.94133 D51 0.91117 0.00002 0.00034 0.00223 0.00257 0.91374 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005710 0.001800 NO RMS Displacement 0.001423 0.001200 NO Predicted change in Energy=-2.072709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.356750 -1.948247 0.021906 2 6 0 -2.351985 -1.067581 -0.625175 3 1 0 -1.851831 -1.335576 -1.556005 4 1 0 -3.383841 -0.805761 -0.856173 5 6 0 -1.666535 0.108929 0.066110 6 6 0 -0.255125 -0.256644 0.548522 7 1 0 -0.347218 -1.068092 1.280024 8 1 0 0.140423 0.606375 1.086581 9 6 0 0.729404 -0.683621 -0.534638 10 1 0 0.830815 0.089100 -1.297607 11 1 0 0.378779 -1.586025 -1.039858 12 6 0 2.110265 -0.987639 0.007456 13 1 0 2.079058 -1.696100 0.835164 14 1 0 2.778863 -1.355329 -0.769550 15 6 0 -1.653337 1.332183 -0.838775 16 1 0 -1.139140 1.125922 -1.776535 17 1 0 -1.156335 2.165487 -0.342956 18 1 0 -2.676340 1.628593 -1.067426 19 8 0 -2.436026 0.502709 1.203212 20 1 0 -2.483829 -0.234984 1.813369 21 8 0 2.731650 0.186168 0.585465 22 8 0 3.064595 1.049554 -0.329460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092844 0.000000 3 H 1.766384 1.090147 0.000000 4 H 1.769523 1.089328 1.765651 0.000000 5 C 2.170328 1.527054 2.179951 2.153231 0.000000 6 C 2.748759 2.536140 2.853524 3.473264 1.535722 7 H 2.528983 2.765660 3.221563 3.721993 2.144658 8 H 3.727667 3.456058 3.837123 4.264839 2.133989 9 C 3.381327 3.106539 2.851493 4.127601 2.594139 10 H 4.006554 3.452578 3.048452 4.331162 2.845501 11 H 2.956631 2.810306 2.303205 3.847059 2.877385 12 C 4.569157 4.507581 4.273601 5.564542 3.933206 13 H 4.516787 4.707629 4.615144 5.787624 4.228361 14 H 5.229960 5.140938 4.697044 6.187766 4.754360 15 C 3.463637 2.508506 2.769613 2.750590 1.521625 16 H 3.763971 2.758275 2.572068 3.101153 2.169738 17 H 4.300805 3.458606 3.769966 3.748797 2.158025 18 H 3.752675 2.751390 3.115257 2.543868 2.148021 19 O 2.721939 2.411612 3.366579 2.617539 1.428348 20 H 2.482087 2.580135 3.600473 2.874414 1.959377 21 O 5.546633 5.374094 5.282981 6.360933 4.429416 22 O 6.204938 5.823148 5.600402 6.730672 4.839921 6 7 8 9 10 6 C 0.000000 7 H 1.096369 0.000000 8 H 1.091223 1.754723 0.000000 9 C 1.524743 2.144745 2.153913 0.000000 10 H 2.169561 3.061215 2.535462 1.090644 0.000000 11 H 2.166111 2.485393 3.063523 1.092025 1.754085 12 C 2.534201 2.768596 2.754209 1.514288 2.121214 13 H 2.757283 2.545410 3.020416 2.173255 3.048568 14 H 3.485614 3.749085 3.775563 2.169483 2.481957 15 C 2.530605 3.457828 2.729719 3.135828 2.815456 16 H 2.845849 3.844917 3.178780 2.882397 2.277080 17 H 2.733794 3.707394 2.481127 3.422013 3.028449 18 H 3.468096 4.267018 3.690370 4.150818 3.837076 19 O 2.400326 2.614658 2.581170 3.800980 4.134902 20 H 2.562699 2.354492 2.850053 4.004907 4.557419 21 O 3.019647 3.396323 2.672480 2.453599 2.677416 22 O 3.673900 4.326122 3.279079 2.915323 2.617165 11 12 13 14 15 11 H 0.000000 12 C 2.110207 0.000000 13 H 2.533530 1.089951 0.000000 14 H 2.426250 1.089017 1.783524 0.000000 15 C 3.561722 4.501375 5.089533 5.183812 0.000000 16 H 3.193967 4.267129 5.014138 4.745669 1.089190 17 H 4.112917 4.553643 5.173741 5.297539 1.089607 18 H 4.434893 5.559822 6.106328 6.225091 1.089346 19 O 4.161406 4.931503 5.035495 5.877003 2.338876 20 H 4.261542 4.993346 4.889958 5.968465 3.190548 21 O 3.364274 1.448460 2.007775 2.052927 4.750781 22 O 3.829432 2.274734 3.141059 2.461461 4.753752 16 17 18 19 20 16 H 0.000000 17 H 1.770914 0.000000 18 H 1.765927 1.767349 0.000000 19 O 3.308957 2.606353 2.545813 0.000000 20 H 4.067881 3.489160 3.436417 0.958523 0.000000 21 O 4.630895 4.460504 5.836008 5.214085 5.374601 22 O 4.446486 4.365975 5.817062 5.736284 6.084962 21 22 21 O 0.000000 22 O 1.301298 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.349324 -1.945949 0.002721 2 6 0 -2.340537 -1.060530 -0.637797 3 1 0 -1.837643 -1.322632 -1.568829 4 1 0 -3.371052 -0.794935 -0.870462 5 6 0 -1.655192 0.109452 0.064583 6 6 0 -0.246216 -0.262514 0.549215 7 1 0 -0.342490 -1.079168 1.274358 8 1 0 0.149146 0.595703 1.095036 9 6 0 0.741270 -0.683439 -0.533622 10 1 0 0.846896 0.094703 -1.290486 11 1 0 0.390637 -1.581372 -1.046740 12 6 0 2.119609 -0.994233 0.011039 13 1 0 2.084087 -1.708737 0.833361 14 1 0 2.790207 -1.357504 -0.766323 15 6 0 -1.636386 1.339342 -0.831163 16 1 0 -1.119302 1.138996 -1.768618 17 1 0 -1.139481 2.167953 -0.327446 18 1 0 -2.657988 1.639490 -1.061195 19 8 0 -2.427897 0.496350 1.201868 20 1 0 -2.479309 -0.245741 1.806371 21 8 0 2.741283 0.174013 0.599902 22 8 0 3.079155 1.043477 -0.307429 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0199957 0.7482692 0.7156005 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 487.9712361256 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 487.9563873937 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r055-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000520 0.000042 -0.000044 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045327560 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002563 0.000006255 -0.000008780 2 6 -0.000012233 -0.000010853 -0.000008684 3 1 -0.000010364 0.000001360 0.000013356 4 1 0.000018293 -0.000005608 0.000005196 5 6 0.000016568 -0.000011633 -0.000029491 6 6 -0.000012466 0.000008682 0.000003620 7 1 0.000000071 0.000010838 -0.000012335 8 1 0.000001816 -0.000014346 -0.000007302 9 6 0.000001781 -0.000002844 0.000002443 10 1 -0.000001783 -0.000014706 0.000009285 11 1 0.000005972 0.000012847 0.000012699 12 6 -0.000002514 0.000001608 -0.000040005 13 1 0.000001817 0.000014494 -0.000002676 14 1 -0.000001775 0.000004701 0.000023170 15 6 0.000007315 0.000009719 -0.000005549 16 1 -0.000008706 0.000005147 0.000014910 17 1 -0.000006364 -0.000007974 -0.000008526 18 1 0.000016232 -0.000006300 -0.000000764 19 8 -0.000021966 -0.000021576 0.000038225 20 1 0.000005609 0.000035147 -0.000014787 21 8 0.000012007 -0.000008783 0.000026612 22 8 -0.000006746 -0.000006174 -0.000010618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040005 RMS 0.000013642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034866 RMS 0.000008782 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.43D-07 DEPred=-2.07D-07 R= 6.92D-01 Trust test= 6.92D-01 RLast= 7.43D-03 DXMaxT set to 3.21D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00205 0.00247 0.00295 0.00365 0.00448 Eigenvalues --- 0.00613 0.01077 0.03173 0.03516 0.04484 Eigenvalues --- 0.04782 0.04895 0.04947 0.05380 0.05431 Eigenvalues --- 0.05531 0.05611 0.05715 0.06354 0.07016 Eigenvalues --- 0.08458 0.08893 0.11808 0.12246 0.12573 Eigenvalues --- 0.14089 0.15947 0.15985 0.16000 0.16000 Eigenvalues --- 0.16061 0.16156 0.16218 0.16604 0.17050 Eigenvalues --- 0.21123 0.22182 0.23316 0.27130 0.28770 Eigenvalues --- 0.29278 0.29405 0.30588 0.32178 0.33605 Eigenvalues --- 0.33937 0.34016 0.34153 0.34226 0.34270 Eigenvalues --- 0.34310 0.34356 0.34361 0.34427 0.34648 Eigenvalues --- 0.35563 0.37628 0.42213 0.54589 0.54976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.67205641D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06967 -0.04755 -0.02215 0.00051 -0.00048 Iteration 1 RMS(Cart)= 0.00058023 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06518 -0.00001 0.00000 -0.00003 -0.00003 2.06515 R2 2.06008 -0.00002 0.00000 -0.00005 -0.00005 2.06003 R3 2.05853 -0.00002 0.00000 -0.00006 -0.00005 2.05848 R4 2.88571 0.00001 0.00000 0.00004 0.00004 2.88575 R5 2.90209 0.00000 0.00001 -0.00001 0.00000 2.90209 R6 2.87545 0.00000 0.00000 0.00000 0.00000 2.87545 R7 2.69919 0.00003 -0.00004 0.00006 0.00002 2.69921 R8 2.07184 -0.00002 0.00000 -0.00004 -0.00004 2.07180 R9 2.06211 -0.00001 0.00000 -0.00004 -0.00003 2.06208 R10 2.88135 0.00000 -0.00001 -0.00002 -0.00002 2.88132 R11 2.06102 -0.00002 0.00000 -0.00005 -0.00005 2.06096 R12 2.06363 -0.00002 0.00000 -0.00005 -0.00005 2.06358 R13 2.86159 0.00000 -0.00001 0.00000 -0.00001 2.86158 R14 2.05971 -0.00001 0.00000 -0.00003 -0.00003 2.05968 R15 2.05794 -0.00002 0.00001 -0.00004 -0.00003 2.05791 R16 2.73719 0.00000 -0.00001 -0.00003 -0.00004 2.73715 R17 2.05827 -0.00002 0.00000 -0.00005 -0.00005 2.05822 R18 2.05906 -0.00001 0.00000 -0.00003 -0.00003 2.05903 R19 2.05857 -0.00002 0.00000 -0.00005 -0.00004 2.05852 R20 1.81135 -0.00003 0.00001 -0.00006 -0.00005 1.81129 R21 2.45910 0.00000 0.00004 0.00003 0.00006 2.45916 A1 1.88543 0.00000 0.00001 0.00000 0.00001 1.88544 A2 1.89137 0.00000 0.00000 -0.00003 -0.00003 1.89135 A3 1.93347 0.00001 -0.00001 0.00004 0.00003 1.93350 A4 1.88874 0.00000 0.00001 -0.00001 0.00001 1.88874 A5 1.94980 0.00000 -0.00001 0.00002 0.00001 1.94981 A6 1.91347 0.00000 0.00000 -0.00003 -0.00002 1.91345 A7 1.95125 0.00000 -0.00001 0.00004 0.00003 1.95128 A8 1.93270 0.00000 -0.00001 0.00005 0.00004 1.93274 A9 1.90813 0.00000 0.00000 0.00002 0.00002 1.90815 A10 1.95002 -0.00001 0.00001 -0.00006 -0.00005 1.94997 A11 1.88670 0.00000 0.00001 -0.00002 -0.00001 1.88669 A12 1.83016 0.00000 0.00000 -0.00004 -0.00004 1.83013 A13 1.88449 0.00000 0.00000 -0.00001 -0.00002 1.88447 A14 1.87524 0.00000 0.00000 0.00003 0.00003 1.87527 A15 2.02299 0.00002 0.00001 0.00008 0.00008 2.02308 A16 1.86169 0.00000 0.00000 -0.00001 0.00000 1.86168 A17 1.89753 0.00000 -0.00001 -0.00003 -0.00004 1.89750 A18 1.91526 -0.00001 0.00000 -0.00006 -0.00006 1.91520 A19 1.93756 0.00000 0.00001 0.00002 0.00002 1.93758 A20 1.93130 0.00000 0.00001 -0.00003 -0.00002 1.93128 A21 1.97221 0.00001 -0.00001 0.00004 0.00002 1.97223 A22 1.86678 0.00000 0.00002 0.00000 0.00002 1.86680 A23 1.88377 0.00000 0.00000 -0.00001 -0.00001 1.88376 A24 1.86764 0.00000 -0.00002 -0.00002 -0.00004 1.86760 A25 1.95653 0.00000 -0.00001 -0.00003 -0.00004 1.95649 A26 1.95219 0.00001 -0.00002 0.00010 0.00008 1.95228 A27 1.95126 0.00002 0.00003 0.00011 0.00014 1.95140 A28 1.91765 0.00000 -0.00001 -0.00004 -0.00005 1.91760 A29 1.80903 -0.00001 0.00000 -0.00013 -0.00013 1.80890 A30 1.87020 -0.00001 0.00001 -0.00003 -0.00002 1.87019 A31 1.94321 0.00000 0.00000 0.00003 0.00003 1.94324 A32 1.92641 0.00000 -0.00001 0.00001 0.00000 1.92641 A33 1.91285 0.00000 0.00000 -0.00002 -0.00002 1.91283 A34 1.89787 0.00000 0.00000 -0.00001 0.00000 1.89786 A35 1.89036 0.00000 0.00000 -0.00001 -0.00001 1.89035 A36 1.89206 0.00000 0.00000 0.00000 0.00000 1.89206 A37 1.89806 0.00001 -0.00001 0.00008 0.00007 1.89813 A38 1.94644 -0.00003 0.00001 -0.00013 -0.00012 1.94632 D1 0.94915 0.00000 -0.00004 -0.00020 -0.00024 0.94891 D2 3.13589 0.00000 -0.00005 -0.00020 -0.00025 3.13564 D3 -1.13931 0.00000 -0.00005 -0.00021 -0.00026 -1.13957 D4 -1.15382 0.00000 -0.00004 -0.00023 -0.00027 -1.15409 D5 1.03292 0.00000 -0.00004 -0.00024 -0.00028 1.03264 D6 3.04090 0.00000 -0.00004 -0.00025 -0.00029 3.04061 D7 3.03573 0.00000 -0.00005 -0.00022 -0.00027 3.03546 D8 -1.06071 0.00000 -0.00005 -0.00023 -0.00028 -1.06099 D9 0.94727 0.00000 -0.00005 -0.00024 -0.00029 0.94698 D10 -1.07460 0.00000 -0.00011 0.00014 0.00003 -1.07457 D11 -3.07662 0.00000 -0.00011 0.00013 0.00003 -3.07659 D12 1.05800 0.00000 -0.00011 0.00014 0.00002 1.05802 D13 3.03145 0.00000 -0.00009 0.00008 -0.00001 3.03144 D14 1.02943 0.00000 -0.00009 0.00008 -0.00001 1.02942 D15 -1.11914 0.00000 -0.00010 0.00009 -0.00001 -1.11915 D16 1.02643 0.00000 -0.00011 0.00017 0.00007 1.02650 D17 -0.97560 0.00000 -0.00011 0.00017 0.00007 -0.97553 D18 -3.12417 0.00000 -0.00011 0.00017 0.00006 -3.12410 D19 -1.02449 0.00000 0.00001 -0.00026 -0.00025 -1.02474 D20 -3.13399 0.00000 0.00001 -0.00028 -0.00027 -3.13425 D21 1.06655 0.00000 0.00002 -0.00027 -0.00025 1.06630 D22 1.16294 0.00000 0.00000 -0.00022 -0.00022 1.16272 D23 -0.94655 0.00000 0.00000 -0.00023 -0.00024 -0.94679 D24 -3.02920 0.00000 0.00000 -0.00022 -0.00022 -3.02942 D25 -3.08073 0.00000 0.00002 -0.00029 -0.00027 -3.08100 D26 1.09297 0.00000 0.00002 -0.00030 -0.00029 1.09268 D27 -0.98968 0.00000 0.00002 -0.00030 -0.00028 -0.98995 D28 1.06420 0.00001 0.00009 0.00059 0.00068 1.06488 D29 -1.06359 0.00000 0.00010 0.00054 0.00063 -1.06296 D30 3.13708 0.00001 0.00008 0.00063 0.00071 3.13779 D31 0.99154 0.00000 -0.00014 -0.00073 -0.00086 0.99068 D32 -1.07847 0.00000 -0.00017 -0.00072 -0.00089 -1.07936 D33 3.11078 0.00000 -0.00014 -0.00070 -0.00084 3.10994 D34 3.11721 0.00000 -0.00014 -0.00072 -0.00086 3.11635 D35 1.04719 0.00000 -0.00017 -0.00071 -0.00088 1.04631 D36 -1.04674 0.00000 -0.00014 -0.00069 -0.00083 -1.04758 D37 -1.13590 -0.00001 -0.00014 -0.00078 -0.00092 -1.13681 D38 3.07727 0.00000 -0.00017 -0.00077 -0.00094 3.07633 D39 0.98334 0.00000 -0.00014 -0.00075 -0.00089 0.98245 D40 0.91075 0.00000 -0.00001 -0.00008 -0.00009 0.91066 D41 3.07371 0.00000 -0.00004 -0.00008 -0.00012 3.07359 D42 -1.11201 0.00000 -0.00002 0.00003 0.00001 -1.11200 D43 3.06009 0.00000 -0.00001 -0.00004 -0.00005 3.06004 D44 -1.06013 0.00000 -0.00004 -0.00004 -0.00008 -1.06021 D45 1.03733 0.00000 -0.00002 0.00007 0.00005 1.03739 D46 -1.21931 0.00000 0.00000 -0.00006 -0.00005 -1.21937 D47 0.94365 0.00000 -0.00003 -0.00005 -0.00008 0.94356 D48 3.04111 0.00000 -0.00001 0.00006 0.00005 3.04116 D49 -1.23107 0.00000 0.00027 0.00043 0.00070 -1.23037 D50 2.94133 0.00000 0.00027 0.00049 0.00076 2.94209 D51 0.91374 0.00001 0.00028 0.00060 0.00088 0.91462 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002420 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-3.121996D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.357040 -1.948241 0.021420 2 6 0 -2.352223 -1.067415 -0.625420 3 1 0 -1.852255 -1.335229 -1.556374 4 1 0 -3.384052 -0.805396 -0.856185 5 6 0 -1.666522 0.108851 0.066074 6 6 0 -0.255223 -0.257083 0.548536 7 1 0 -0.347554 -1.068606 1.279893 8 1 0 0.140480 0.605745 1.086750 9 6 0 0.729378 -0.684118 -0.534516 10 1 0 0.830412 0.088276 -1.297825 11 1 0 0.379088 -1.586880 -1.039271 12 6 0 2.110411 -0.987364 0.007558 13 1 0 2.079517 -1.695418 0.835604 14 1 0 2.779095 -1.355228 -0.769266 15 6 0 -1.652933 1.332247 -0.838612 16 1 0 -1.138515 1.126114 -1.776246 17 1 0 -1.156000 2.165408 -0.342522 18 1 0 -2.675824 1.628785 -1.067491 19 8 0 -2.435988 0.502706 1.203180 20 1 0 -2.483544 -0.234790 1.813550 21 8 0 2.731538 0.186798 0.585069 22 8 0 3.063315 1.050259 -0.330259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092831 0.000000 3 H 1.766359 1.090123 0.000000 4 H 1.769474 1.089301 1.765613 0.000000 5 C 2.170353 1.527073 2.179954 2.153211 0.000000 6 C 2.748727 2.536182 2.853692 3.473249 1.535722 7 H 2.528942 2.765668 3.221742 3.721885 2.144630 8 H 3.727651 3.456090 3.837249 4.264815 2.133997 9 C 3.381279 3.106678 2.851835 4.127770 2.594195 10 H 4.005954 3.452089 3.047937 4.330751 2.845229 11 H 2.956695 2.810904 2.304260 3.847787 2.877814 12 C 4.569639 4.508012 4.274297 5.564916 3.933235 13 H 4.517727 4.708429 4.616289 5.788340 4.228519 14 H 5.230367 5.141397 4.697802 6.188235 4.754455 15 C 3.463671 2.508552 2.769538 2.750744 1.521624 16 H 3.764049 2.758452 2.572155 3.101560 2.169737 17 H 4.300820 3.458630 3.769969 3.748832 2.158011 18 H 3.752661 2.751298 3.114909 2.543909 2.147990 19 O 2.722118 2.411653 3.366583 2.617429 1.428358 20 H 2.482669 2.580520 3.600816 2.874716 1.959410 21 O 5.547046 5.374287 5.283323 6.360983 4.429263 22 O 6.204428 5.822346 5.599708 6.729679 4.838872 6 7 8 9 10 6 C 0.000000 7 H 1.096347 0.000000 8 H 1.091204 1.754689 0.000000 9 C 1.524730 2.144690 2.153846 0.000000 10 H 2.169546 3.061146 2.535741 1.090615 0.000000 11 H 2.166067 2.484983 3.063414 1.091998 1.754050 12 C 2.534204 2.768940 2.753775 1.514283 2.121184 13 H 2.757213 2.545773 3.019650 2.173208 3.048499 14 H 3.485630 3.749286 3.775249 2.169525 2.482024 15 C 2.530562 3.457770 2.729681 3.135859 2.815199 16 H 2.845708 3.844789 3.178578 2.882335 2.276548 17 H 2.733834 3.707379 2.481175 3.422180 3.028682 18 H 3.468048 4.266963 3.690384 4.150782 3.836655 19 O 2.400328 2.614663 2.581155 3.801011 4.134749 20 H 2.562454 2.354250 2.849604 4.004770 4.557119 21 O 3.019786 3.397003 2.672224 2.453694 2.677551 22 O 3.673434 4.326222 3.278486 2.914969 2.616762 11 12 13 14 15 11 H 0.000000 12 C 2.110154 0.000000 13 H 2.533455 1.089934 0.000000 14 H 2.426232 1.088999 1.783466 0.000000 15 C 3.562398 4.501039 5.089296 5.183648 0.000000 16 H 3.194775 4.266646 5.013834 4.745391 1.089162 17 H 4.113590 4.553237 5.173251 5.297355 1.089590 18 H 4.435515 5.559498 6.106175 6.224903 1.089324 19 O 4.161683 4.931487 5.035538 5.877036 2.338851 20 H 4.261620 4.993235 4.889922 5.968392 3.190530 21 O 3.364289 1.448439 2.007645 2.052884 4.750001 22 O 3.829134 2.274654 3.140992 2.461681 4.751940 16 17 18 19 20 16 H 0.000000 17 H 1.770876 0.000000 18 H 1.765880 1.767317 0.000000 19 O 3.308935 2.606173 2.545883 0.000000 20 H 4.067899 3.488835 3.436609 0.958496 0.000000 21 O 4.629842 4.459628 5.835225 5.213942 5.374383 22 O 4.444323 4.364210 5.815146 5.735292 6.083988 21 22 21 O 0.000000 22 O 1.301332 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.349677 -1.945816 0.001718 2 6 0 -2.340712 -1.060086 -0.638347 3 1 0 -1.837963 -1.321831 -1.569529 4 1 0 -3.371160 -0.794144 -0.870786 5 6 0 -1.655059 0.109419 0.064567 6 6 0 -0.246261 -0.263155 0.549256 7 1 0 -0.342899 -1.080046 1.274051 8 1 0 0.149297 0.594703 1.095462 9 6 0 0.741332 -0.683972 -0.533507 10 1 0 0.846706 0.094017 -1.290521 11 1 0 0.390984 -1.582114 -1.046398 12 6 0 2.119779 -0.994252 0.011163 13 1 0 2.084445 -1.708544 0.833655 14 1 0 2.790482 -1.357575 -0.766058 15 6 0 -1.635686 1.339659 -0.830683 16 1 0 -1.118335 1.139614 -1.768023 17 1 0 -1.138809 2.167960 -0.326465 18 1 0 -2.657132 1.640087 -1.060940 19 8 0 -2.427781 0.496192 1.201895 20 1 0 -2.479057 -0.245844 1.806434 21 8 0 2.741264 0.174156 0.599851 22 8 0 3.078113 1.043884 -0.307657 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0195372 0.7484120 0.7157047 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 487.9798221649 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 487.9649733151 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r055-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 0.000005 0.000004 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045327574 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000688 0.000001898 -0.000001927 2 6 -0.000000314 0.000001458 0.000008147 3 1 0.000002829 -0.000002335 0.000000099 4 1 0.000002625 0.000000328 -0.000000207 5 6 0.000024574 -0.000008112 -0.000026477 6 6 -0.000010409 0.000004819 0.000006580 7 1 0.000000920 0.000001359 -0.000000100 8 1 -0.000000912 0.000000348 -0.000001820 9 6 0.000005737 -0.000001363 0.000002708 10 1 -0.000000785 -0.000002707 -0.000001916 11 1 -0.000001803 0.000000131 -0.000000228 12 6 -0.000007530 -0.000016328 -0.000002963 13 1 -0.000000640 -0.000002819 0.000002028 14 1 -0.000001304 0.000002538 0.000007391 15 6 -0.000001488 0.000000888 0.000001904 16 1 -0.000002468 0.000000173 0.000000112 17 1 -0.000000753 -0.000002246 -0.000002508 18 1 0.000001881 0.000000243 -0.000004245 19 8 -0.000018917 -0.000001783 0.000017718 20 1 0.000004351 0.000009375 -0.000002402 21 8 0.000007134 0.000024805 -0.000018210 22 8 -0.000002041 -0.000010667 0.000016315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026477 RMS 0.000008099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022124 RMS 0.000003993 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.34D-08 DEPred=-3.12D-08 R= 4.30D-01 Trust test= 4.30D-01 RLast= 3.41D-03 DXMaxT set to 3.21D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00161 0.00284 0.00330 0.00367 0.00447 Eigenvalues --- 0.00608 0.01005 0.03181 0.03513 0.04493 Eigenvalues --- 0.04822 0.04924 0.04947 0.05380 0.05433 Eigenvalues --- 0.05530 0.05617 0.05717 0.06399 0.07045 Eigenvalues --- 0.08464 0.08862 0.11758 0.12237 0.12612 Eigenvalues --- 0.14035 0.15942 0.15953 0.16000 0.16006 Eigenvalues --- 0.16058 0.16188 0.16272 0.16608 0.17073 Eigenvalues --- 0.21460 0.22442 0.23755 0.27343 0.28912 Eigenvalues --- 0.29404 0.29532 0.30956 0.32441 0.33592 Eigenvalues --- 0.33923 0.34040 0.34159 0.34237 0.34268 Eigenvalues --- 0.34296 0.34354 0.34366 0.34510 0.34746 Eigenvalues --- 0.35362 0.38003 0.40991 0.53644 0.57245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.45621768D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93202 0.12479 -0.07545 0.01572 0.00292 Iteration 1 RMS(Cart)= 0.00039383 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06515 0.00000 0.00000 -0.00001 -0.00001 2.06514 R2 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R3 2.05848 0.00000 0.00000 -0.00001 -0.00002 2.05847 R4 2.88575 -0.00001 -0.00002 0.00000 -0.00001 2.88573 R5 2.90209 -0.00001 -0.00001 -0.00002 -0.00003 2.90207 R6 2.87545 0.00000 0.00000 0.00000 -0.00001 2.87545 R7 2.69921 0.00002 0.00001 0.00004 0.00005 2.69925 R8 2.07180 0.00000 0.00000 -0.00001 -0.00001 2.07179 R9 2.06208 0.00000 0.00000 -0.00001 -0.00001 2.06207 R10 2.88132 0.00000 -0.00001 0.00001 0.00000 2.88132 R11 2.06096 0.00000 -0.00001 0.00000 -0.00001 2.06095 R12 2.06358 0.00000 0.00000 -0.00001 -0.00001 2.06357 R13 2.86158 0.00000 -0.00001 -0.00001 -0.00002 2.86156 R14 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R15 2.05791 -0.00001 -0.00001 -0.00002 -0.00002 2.05789 R16 2.73715 0.00001 0.00001 0.00001 0.00002 2.73717 R17 2.05822 0.00000 0.00000 -0.00002 -0.00002 2.05820 R18 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05901 R19 2.05852 0.00000 -0.00001 0.00000 -0.00001 2.05851 R20 1.81129 -0.00001 0.00000 -0.00002 -0.00002 1.81127 R21 2.45916 -0.00002 0.00002 -0.00003 -0.00001 2.45915 A1 1.88544 0.00000 0.00000 -0.00001 -0.00001 1.88544 A2 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A3 1.93350 0.00000 0.00000 0.00002 0.00002 1.93352 A4 1.88874 0.00000 0.00001 0.00000 0.00001 1.88875 A5 1.94981 0.00000 0.00000 -0.00001 -0.00001 1.94980 A6 1.91345 0.00000 0.00000 -0.00001 -0.00001 1.91344 A7 1.95128 0.00000 -0.00002 0.00001 -0.00001 1.95127 A8 1.93274 0.00000 -0.00001 0.00003 0.00003 1.93276 A9 1.90815 0.00000 0.00000 -0.00001 -0.00001 1.90814 A10 1.94997 0.00000 0.00000 0.00003 0.00003 1.95000 A11 1.88669 0.00000 0.00001 -0.00001 -0.00001 1.88668 A12 1.83013 0.00000 0.00002 -0.00005 -0.00003 1.83010 A13 1.88447 0.00000 0.00000 0.00000 -0.00001 1.88446 A14 1.87527 0.00000 0.00000 0.00003 0.00003 1.87530 A15 2.02308 -0.00001 0.00000 -0.00001 -0.00001 2.02307 A16 1.86168 0.00000 0.00001 0.00000 0.00001 1.86169 A17 1.89750 0.00000 0.00000 -0.00004 -0.00004 1.89745 A18 1.91520 0.00000 0.00000 0.00002 0.00002 1.91523 A19 1.93758 0.00000 0.00000 0.00002 0.00002 1.93760 A20 1.93128 0.00000 0.00000 -0.00002 -0.00002 1.93126 A21 1.97223 0.00000 0.00000 -0.00001 0.00000 1.97223 A22 1.86680 0.00000 0.00001 -0.00002 -0.00002 1.86678 A23 1.88376 0.00000 -0.00001 0.00003 0.00002 1.88378 A24 1.86760 0.00000 0.00000 -0.00001 0.00000 1.86759 A25 1.95649 0.00000 -0.00001 0.00001 0.00000 1.95649 A26 1.95228 0.00000 0.00000 0.00003 0.00003 1.95230 A27 1.95140 0.00000 0.00000 0.00001 0.00001 1.95141 A28 1.91760 0.00000 0.00000 -0.00001 -0.00001 1.91759 A29 1.80890 0.00000 0.00002 -0.00002 0.00000 1.80890 A30 1.87019 0.00000 -0.00001 -0.00002 -0.00003 1.87016 A31 1.94324 0.00000 0.00001 0.00000 0.00001 1.94325 A32 1.92641 0.00000 -0.00001 0.00000 -0.00001 1.92639 A33 1.91283 0.00000 -0.00001 0.00002 0.00001 1.91285 A34 1.89786 0.00000 0.00000 0.00000 0.00000 1.89787 A35 1.89035 0.00000 0.00000 -0.00002 -0.00002 1.89033 A36 1.89206 0.00000 0.00000 0.00000 0.00000 1.89206 A37 1.89813 0.00000 0.00001 0.00000 0.00000 1.89813 A38 1.94632 0.00001 0.00003 -0.00003 0.00000 1.94632 D1 0.94891 0.00000 0.00002 0.00005 0.00007 0.94899 D2 3.13564 0.00000 0.00000 0.00013 0.00012 3.13577 D3 -1.13957 0.00000 0.00002 0.00007 0.00010 -1.13947 D4 -1.15409 0.00000 0.00002 0.00005 0.00007 -1.15402 D5 1.03264 0.00000 0.00000 0.00013 0.00013 1.03276 D6 3.04061 0.00000 0.00003 0.00007 0.00010 3.04071 D7 3.03546 0.00000 0.00002 0.00006 0.00008 3.03554 D8 -1.06099 0.00000 0.00000 0.00013 0.00013 -1.06086 D9 0.94698 0.00000 0.00002 0.00008 0.00010 0.94708 D10 -1.07457 0.00000 -0.00006 -0.00043 -0.00049 -1.07506 D11 -3.07659 0.00000 -0.00006 -0.00045 -0.00051 -3.07710 D12 1.05802 0.00000 -0.00006 -0.00049 -0.00056 1.05746 D13 3.03144 0.00000 -0.00003 -0.00050 -0.00054 3.03091 D14 1.02942 0.00000 -0.00004 -0.00052 -0.00056 1.02886 D15 -1.11915 0.00000 -0.00004 -0.00057 -0.00060 -1.11976 D16 1.02650 0.00000 -0.00006 -0.00045 -0.00051 1.02598 D17 -0.97553 0.00000 -0.00007 -0.00046 -0.00053 -0.97606 D18 -3.12410 0.00000 -0.00007 -0.00051 -0.00058 -3.12468 D19 -1.02474 0.00000 0.00002 -0.00007 -0.00005 -1.02479 D20 -3.13425 0.00000 0.00002 -0.00007 -0.00005 -3.13430 D21 1.06630 0.00000 0.00003 -0.00008 -0.00005 1.06625 D22 1.16272 0.00000 0.00000 -0.00001 -0.00002 1.16270 D23 -0.94679 0.00000 -0.00001 -0.00002 -0.00002 -0.94681 D24 -3.02942 0.00000 0.00000 -0.00002 -0.00002 -3.02944 D25 -3.08100 0.00000 0.00001 -0.00004 -0.00003 -3.08103 D26 1.09268 0.00000 0.00001 -0.00005 -0.00004 1.09265 D27 -0.98995 0.00000 0.00002 -0.00005 -0.00003 -0.98999 D28 1.06488 0.00000 -0.00002 0.00041 0.00039 1.06527 D29 -1.06296 0.00001 0.00000 0.00042 0.00042 -1.06254 D30 3.13779 0.00000 -0.00001 0.00042 0.00040 3.13819 D31 0.99068 0.00000 0.00004 -0.00013 -0.00009 0.99059 D32 -1.07936 0.00000 0.00003 -0.00010 -0.00007 -1.07943 D33 3.10994 0.00000 0.00003 -0.00008 -0.00005 3.10989 D34 3.11635 0.00000 0.00003 -0.00017 -0.00014 3.11621 D35 1.04631 0.00000 0.00002 -0.00015 -0.00012 1.04619 D36 -1.04758 0.00000 0.00002 -0.00012 -0.00010 -1.04768 D37 -1.13681 0.00000 0.00004 -0.00018 -0.00014 -1.13695 D38 3.07633 0.00000 0.00004 -0.00016 -0.00012 3.07621 D39 0.98245 0.00000 0.00003 -0.00013 -0.00010 0.98234 D40 0.91066 0.00000 0.00002 -0.00008 -0.00006 0.91060 D41 3.07359 0.00000 0.00001 -0.00007 -0.00006 3.07353 D42 -1.11200 0.00000 0.00000 -0.00006 -0.00007 -1.11207 D43 3.06004 0.00000 0.00001 -0.00003 -0.00003 3.06002 D44 -1.06021 0.00000 0.00000 -0.00002 -0.00002 -1.06023 D45 1.03739 0.00000 -0.00001 -0.00002 -0.00003 1.03736 D46 -1.21937 0.00000 0.00001 -0.00005 -0.00004 -1.21940 D47 0.94356 0.00000 0.00000 -0.00004 -0.00003 0.94353 D48 3.04116 0.00000 -0.00001 -0.00003 -0.00004 3.04112 D49 -1.23037 0.00000 -0.00001 0.00009 0.00008 -1.23029 D50 2.94209 0.00000 -0.00001 0.00009 0.00008 2.94217 D51 0.91462 0.00000 -0.00002 0.00012 0.00011 0.91473 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001479 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-7.889396D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5271 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5357 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5216 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4284 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5247 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5143 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4484 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0278 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3663 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7812 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.217 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.7158 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6325 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.7999 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7376 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3288 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7253 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0993 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.8586 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9722 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.445 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.9137 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6667 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7185 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7331 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.0153 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6542 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.0005 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9596 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.9315 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.0056 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0987 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8571 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.8071 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8707 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.6423 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1538 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.3393 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3749 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.5972 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7396 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.3091 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4071 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7547 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5159 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.3688 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.6592 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.2925 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.1246 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.1659 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.2141 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.9192 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.7903 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.2579 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -61.5682 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -176.2759 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 60.62 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 173.689 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 58.9814 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -64.1228 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 58.8139 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -55.8937 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -178.9979 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.7135 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.5794 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 61.0945 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.619 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.2469 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.573 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.5281 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.606 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -56.7202 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.0132 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -60.9029 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.7822 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.7616 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -61.8429 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.1862 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.5536 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 59.9491 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.0218 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.1346 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 176.2609 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.2901 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 52.177 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 176.1037 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -63.7128 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 175.3276 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -60.7457 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 59.4379 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -69.8646 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 54.0621 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 174.2457 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -70.495 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 168.5694 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 52.4039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.357040 -1.948241 0.021420 2 6 0 -2.352223 -1.067415 -0.625420 3 1 0 -1.852255 -1.335229 -1.556374 4 1 0 -3.384052 -0.805396 -0.856185 5 6 0 -1.666522 0.108851 0.066074 6 6 0 -0.255223 -0.257083 0.548536 7 1 0 -0.347554 -1.068606 1.279893 8 1 0 0.140480 0.605745 1.086750 9 6 0 0.729378 -0.684118 -0.534516 10 1 0 0.830412 0.088276 -1.297825 11 1 0 0.379088 -1.586880 -1.039271 12 6 0 2.110411 -0.987364 0.007558 13 1 0 2.079517 -1.695418 0.835604 14 1 0 2.779095 -1.355228 -0.769266 15 6 0 -1.652933 1.332247 -0.838612 16 1 0 -1.138515 1.126114 -1.776246 17 1 0 -1.156000 2.165408 -0.342522 18 1 0 -2.675824 1.628785 -1.067491 19 8 0 -2.435988 0.502706 1.203180 20 1 0 -2.483544 -0.234790 1.813550 21 8 0 2.731538 0.186798 0.585069 22 8 0 3.063315 1.050259 -0.330259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092831 0.000000 3 H 1.766359 1.090123 0.000000 4 H 1.769474 1.089301 1.765613 0.000000 5 C 2.170353 1.527073 2.179954 2.153211 0.000000 6 C 2.748727 2.536182 2.853692 3.473249 1.535722 7 H 2.528942 2.765668 3.221742 3.721885 2.144630 8 H 3.727651 3.456090 3.837249 4.264815 2.133997 9 C 3.381279 3.106678 2.851835 4.127770 2.594195 10 H 4.005954 3.452089 3.047937 4.330751 2.845229 11 H 2.956695 2.810904 2.304260 3.847787 2.877814 12 C 4.569639 4.508012 4.274297 5.564916 3.933235 13 H 4.517727 4.708429 4.616289 5.788340 4.228519 14 H 5.230367 5.141397 4.697802 6.188235 4.754455 15 C 3.463671 2.508552 2.769538 2.750744 1.521624 16 H 3.764049 2.758452 2.572155 3.101560 2.169737 17 H 4.300820 3.458630 3.769969 3.748832 2.158011 18 H 3.752661 2.751298 3.114909 2.543909 2.147990 19 O 2.722118 2.411653 3.366583 2.617429 1.428358 20 H 2.482669 2.580520 3.600816 2.874716 1.959410 21 O 5.547046 5.374287 5.283323 6.360983 4.429263 22 O 6.204428 5.822346 5.599708 6.729679 4.838872 6 7 8 9 10 6 C 0.000000 7 H 1.096347 0.000000 8 H 1.091204 1.754689 0.000000 9 C 1.524730 2.144690 2.153846 0.000000 10 H 2.169546 3.061146 2.535741 1.090615 0.000000 11 H 2.166067 2.484983 3.063414 1.091998 1.754050 12 C 2.534204 2.768940 2.753775 1.514283 2.121184 13 H 2.757213 2.545773 3.019650 2.173208 3.048499 14 H 3.485630 3.749286 3.775249 2.169525 2.482024 15 C 2.530562 3.457770 2.729681 3.135859 2.815199 16 H 2.845708 3.844789 3.178578 2.882335 2.276548 17 H 2.733834 3.707379 2.481175 3.422180 3.028682 18 H 3.468048 4.266963 3.690384 4.150782 3.836655 19 O 2.400328 2.614663 2.581155 3.801011 4.134749 20 H 2.562454 2.354250 2.849604 4.004770 4.557119 21 O 3.019786 3.397003 2.672224 2.453694 2.677551 22 O 3.673434 4.326222 3.278486 2.914969 2.616762 11 12 13 14 15 11 H 0.000000 12 C 2.110154 0.000000 13 H 2.533455 1.089934 0.000000 14 H 2.426232 1.088999 1.783466 0.000000 15 C 3.562398 4.501039 5.089296 5.183648 0.000000 16 H 3.194775 4.266646 5.013834 4.745391 1.089162 17 H 4.113590 4.553237 5.173251 5.297355 1.089590 18 H 4.435515 5.559498 6.106175 6.224903 1.089324 19 O 4.161683 4.931487 5.035538 5.877036 2.338851 20 H 4.261620 4.993235 4.889922 5.968392 3.190530 21 O 3.364289 1.448439 2.007645 2.052884 4.750001 22 O 3.829134 2.274654 3.140992 2.461681 4.751940 16 17 18 19 20 16 H 0.000000 17 H 1.770876 0.000000 18 H 1.765880 1.767317 0.000000 19 O 3.308935 2.606173 2.545883 0.000000 20 H 4.067899 3.488835 3.436609 0.958496 0.000000 21 O 4.629842 4.459628 5.835225 5.213942 5.374383 22 O 4.444323 4.364210 5.815146 5.735292 6.083988 21 22 21 O 0.000000 22 O 1.301332 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.349677 -1.945816 0.001718 2 6 0 -2.340712 -1.060086 -0.638347 3 1 0 -1.837963 -1.321831 -1.569529 4 1 0 -3.371160 -0.794144 -0.870786 5 6 0 -1.655059 0.109419 0.064567 6 6 0 -0.246261 -0.263155 0.549256 7 1 0 -0.342899 -1.080046 1.274051 8 1 0 0.149297 0.594703 1.095462 9 6 0 0.741332 -0.683972 -0.533507 10 1 0 0.846706 0.094017 -1.290521 11 1 0 0.390984 -1.582114 -1.046398 12 6 0 2.119779 -0.994252 0.011163 13 1 0 2.084445 -1.708544 0.833655 14 1 0 2.790482 -1.357575 -0.766058 15 6 0 -1.635686 1.339659 -0.830683 16 1 0 -1.118335 1.139614 -1.768023 17 1 0 -1.138809 2.167960 -0.326465 18 1 0 -2.657132 1.640087 -1.060940 19 8 0 -2.427781 0.496192 1.201895 20 1 0 -2.479057 -0.245844 1.806434 21 8 0 2.741264 0.174156 0.599851 22 8 0 3.078113 1.043884 -0.307657 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0195372 0.7484120 0.7157047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37601 -19.32366 -19.25170 -10.35567 -10.35005 Alpha occ. eigenvalues -- -10.30255 -10.29065 -10.28020 -10.27262 -1.31048 Alpha occ. eigenvalues -- -1.13047 -0.99130 -0.91536 -0.86393 -0.79699 Alpha occ. eigenvalues -- -0.78888 -0.71608 -0.66469 -0.62597 -0.61361 Alpha occ. eigenvalues -- -0.59812 -0.58245 -0.55717 -0.54460 -0.52807 Alpha occ. eigenvalues -- -0.50622 -0.48542 -0.47741 -0.47395 -0.46056 Alpha occ. eigenvalues -- -0.44529 -0.43388 -0.43048 -0.40542 -0.37115 Alpha occ. eigenvalues -- -0.36889 -0.35932 Alpha virt. eigenvalues -- 0.02432 0.03412 0.03490 0.04283 0.05124 Alpha virt. eigenvalues -- 0.05323 0.05708 0.06006 0.06413 0.07537 Alpha virt. eigenvalues -- 0.07914 0.08360 0.08733 0.09956 0.10562 Alpha virt. eigenvalues -- 0.10811 0.11036 0.11614 0.11959 0.12507 Alpha virt. eigenvalues -- 0.12899 0.13401 0.13606 0.14222 0.14627 Alpha virt. eigenvalues -- 0.14714 0.15057 0.15513 0.15653 0.16219 Alpha virt. eigenvalues -- 0.17012 0.17421 0.17856 0.18678 0.19075 Alpha virt. eigenvalues -- 0.19374 0.19590 0.20128 0.20855 0.21754 Alpha virt. eigenvalues -- 0.22010 0.22766 0.22990 0.23601 0.24062 Alpha virt. eigenvalues -- 0.24640 0.25016 0.25561 0.25980 0.26596 Alpha virt. eigenvalues -- 0.26823 0.27270 0.27327 0.27940 0.28416 Alpha virt. eigenvalues -- 0.28896 0.29228 0.29515 0.30358 0.30900 Alpha virt. eigenvalues -- 0.31064 0.31605 0.32344 0.32518 0.33309 Alpha virt. eigenvalues -- 0.33627 0.33829 0.34292 0.34902 0.35514 Alpha virt. eigenvalues -- 0.36173 0.36706 0.36970 0.37286 0.37554 Alpha virt. eigenvalues -- 0.38055 0.38326 0.38700 0.39413 0.39755 Alpha virt. eigenvalues -- 0.40139 0.40656 0.41033 0.41780 0.41890 Alpha virt. eigenvalues -- 0.42722 0.43227 0.43448 0.43643 0.43790 Alpha virt. eigenvalues -- 0.44352 0.44542 0.45107 0.45691 0.46670 Alpha virt. eigenvalues -- 0.47051 0.47680 0.48550 0.48989 0.49078 Alpha virt. eigenvalues -- 0.49360 0.49724 0.50556 0.51331 0.51520 Alpha virt. eigenvalues -- 0.52021 0.52639 0.52751 0.53130 0.53454 Alpha virt. eigenvalues -- 0.53923 0.54448 0.54901 0.55891 0.56090 Alpha virt. eigenvalues -- 0.56730 0.57516 0.58071 0.58450 0.58640 Alpha virt. eigenvalues -- 0.59288 0.59766 0.60253 0.61012 0.61317 Alpha virt. eigenvalues -- 0.61828 0.62639 0.62895 0.63338 0.64437 Alpha virt. eigenvalues -- 0.65500 0.66551 0.67365 0.67840 0.68935 Alpha virt. eigenvalues -- 0.68989 0.69552 0.70129 0.70723 0.71154 Alpha virt. eigenvalues -- 0.72390 0.72957 0.73386 0.74022 0.74845 Alpha virt. eigenvalues -- 0.75606 0.75971 0.76366 0.77446 0.78357 Alpha virt. eigenvalues -- 0.78843 0.79155 0.79767 0.80155 0.81137 Alpha virt. eigenvalues -- 0.81483 0.81942 0.82141 0.83377 0.83860 Alpha virt. eigenvalues -- 0.84743 0.85195 0.85435 0.86316 0.86751 Alpha virt. eigenvalues -- 0.86878 0.87516 0.87775 0.88340 0.89095 Alpha virt. eigenvalues -- 0.89479 0.89792 0.90926 0.91243 0.92042 Alpha virt. eigenvalues -- 0.92579 0.93001 0.94451 0.94963 0.95249 Alpha virt. eigenvalues -- 0.95506 0.95624 0.96215 0.96797 0.97972 Alpha virt. eigenvalues -- 0.98292 0.99325 0.99673 1.00617 1.01043 Alpha virt. eigenvalues -- 1.02334 1.02421 1.03203 1.03953 1.04154 Alpha virt. eigenvalues -- 1.04506 1.05146 1.06059 1.06327 1.07221 Alpha virt. eigenvalues -- 1.07359 1.08416 1.08782 1.08973 1.09947 Alpha virt. eigenvalues -- 1.10175 1.10805 1.11360 1.12338 1.12943 Alpha virt. eigenvalues -- 1.13460 1.14635 1.15920 1.16668 1.17026 Alpha virt. eigenvalues -- 1.17479 1.18010 1.18841 1.19316 1.19530 Alpha virt. eigenvalues -- 1.20454 1.21228 1.22183 1.22709 1.23122 Alpha virt. eigenvalues -- 1.24039 1.24516 1.26084 1.26889 1.27242 Alpha virt. eigenvalues -- 1.27852 1.29083 1.29536 1.30317 1.31053 Alpha virt. eigenvalues -- 1.31739 1.32800 1.33066 1.34408 1.34711 Alpha virt. eigenvalues -- 1.35592 1.35898 1.37209 1.38420 1.39263 Alpha virt. eigenvalues -- 1.39439 1.40654 1.41308 1.41647 1.42255 Alpha virt. eigenvalues -- 1.43208 1.43694 1.44089 1.45931 1.46252 Alpha virt. eigenvalues -- 1.46785 1.47390 1.48409 1.49106 1.50177 Alpha virt. eigenvalues -- 1.50381 1.51125 1.51390 1.52160 1.53442 Alpha virt. eigenvalues -- 1.54005 1.55015 1.55451 1.55912 1.56168 Alpha virt. eigenvalues -- 1.56248 1.56889 1.57931 1.58988 1.60189 Alpha virt. eigenvalues -- 1.60523 1.61401 1.62372 1.62827 1.62848 Alpha virt. eigenvalues -- 1.63930 1.64075 1.64763 1.65373 1.66122 Alpha virt. eigenvalues -- 1.66712 1.67489 1.67539 1.68729 1.69558 Alpha virt. eigenvalues -- 1.70208 1.70918 1.71601 1.72285 1.73369 Alpha virt. eigenvalues -- 1.74144 1.74633 1.75033 1.75911 1.76460 Alpha virt. eigenvalues -- 1.76702 1.77458 1.78679 1.79759 1.80885 Alpha virt. eigenvalues -- 1.81596 1.82460 1.82959 1.83381 1.84035 Alpha virt. eigenvalues -- 1.84805 1.86423 1.86763 1.88167 1.88670 Alpha virt. eigenvalues -- 1.89984 1.91256 1.92096 1.92698 1.93435 Alpha virt. eigenvalues -- 1.93736 1.94527 1.95483 1.95604 1.96910 Alpha virt. eigenvalues -- 1.98123 1.99032 2.00176 2.00860 2.01458 Alpha virt. eigenvalues -- 2.02670 2.02909 2.03811 2.05390 2.05425 Alpha virt. eigenvalues -- 2.06477 2.06816 2.08591 2.09355 2.10391 Alpha virt. eigenvalues -- 2.10398 2.11665 2.13013 2.14544 2.15915 Alpha virt. eigenvalues -- 2.16353 2.17560 2.18024 2.18837 2.19643 Alpha virt. eigenvalues -- 2.20054 2.20599 2.21236 2.22227 2.22418 Alpha virt. eigenvalues -- 2.24418 2.26321 2.26732 2.27312 2.28896 Alpha virt. eigenvalues -- 2.29343 2.30580 2.31038 2.32466 2.35155 Alpha virt. eigenvalues -- 2.35266 2.36009 2.37284 2.39258 2.40350 Alpha virt. eigenvalues -- 2.40770 2.41979 2.42411 2.45020 2.46151 Alpha virt. eigenvalues -- 2.46642 2.47698 2.49719 2.50993 2.51817 Alpha virt. eigenvalues -- 2.54633 2.55206 2.57930 2.58422 2.60297 Alpha virt. eigenvalues -- 2.62460 2.63667 2.65799 2.67265 2.68821 Alpha virt. eigenvalues -- 2.70002 2.71139 2.74469 2.75813 2.77088 Alpha virt. eigenvalues -- 2.79992 2.81461 2.83721 2.85799 2.88135 Alpha virt. eigenvalues -- 2.90619 2.91354 2.93224 2.95731 2.97262 Alpha virt. eigenvalues -- 2.97935 2.98834 3.01953 3.02647 3.05427 Alpha virt. eigenvalues -- 3.08470 3.10757 3.11220 3.14398 3.16999 Alpha virt. eigenvalues -- 3.21072 3.23636 3.27290 3.28321 3.30394 Alpha virt. eigenvalues -- 3.31181 3.32195 3.34018 3.34094 3.35465 Alpha virt. eigenvalues -- 3.37300 3.37845 3.40498 3.41456 3.43236 Alpha virt. eigenvalues -- 3.44666 3.46222 3.47705 3.48766 3.49366 Alpha virt. eigenvalues -- 3.50406 3.51254 3.52085 3.52662 3.53776 Alpha virt. eigenvalues -- 3.55164 3.55675 3.56716 3.58188 3.59858 Alpha virt. eigenvalues -- 3.60334 3.60673 3.61509 3.62378 3.63445 Alpha virt. eigenvalues -- 3.65046 3.67510 3.67659 3.69338 3.69857 Alpha virt. eigenvalues -- 3.70691 3.71536 3.72100 3.73597 3.75837 Alpha virt. eigenvalues -- 3.76160 3.77033 3.78010 3.78396 3.79622 Alpha virt. eigenvalues -- 3.80370 3.81362 3.82398 3.83897 3.84916 Alpha virt. eigenvalues -- 3.85977 3.86596 3.89437 3.89699 3.90687 Alpha virt. eigenvalues -- 3.91669 3.92692 3.93238 3.95031 3.96939 Alpha virt. eigenvalues -- 3.97938 3.98455 3.99339 4.00540 4.01088 Alpha virt. eigenvalues -- 4.03187 4.04449 4.05812 4.06951 4.08034 Alpha virt. eigenvalues -- 4.09486 4.10413 4.11930 4.13413 4.13855 Alpha virt. eigenvalues -- 4.14641 4.15640 4.16497 4.18353 4.20336 Alpha virt. eigenvalues -- 4.22094 4.23167 4.24184 4.26137 4.26937 Alpha virt. eigenvalues -- 4.27431 4.28904 4.29890 4.30505 4.31784 Alpha virt. eigenvalues -- 4.33896 4.34803 4.38005 4.39391 4.40283 Alpha virt. eigenvalues -- 4.42838 4.43830 4.45267 4.45887 4.46829 Alpha virt. eigenvalues -- 4.49135 4.49884 4.51118 4.52696 4.53512 Alpha virt. eigenvalues -- 4.55339 4.56150 4.57522 4.59589 4.60109 Alpha virt. eigenvalues -- 4.63729 4.64006 4.64900 4.66003 4.66303 Alpha virt. eigenvalues -- 4.67187 4.67882 4.69082 4.71162 4.72813 Alpha virt. eigenvalues -- 4.74096 4.74510 4.77370 4.78460 4.79267 Alpha virt. eigenvalues -- 4.81782 4.84416 4.84785 4.86768 4.88347 Alpha virt. eigenvalues -- 4.89524 4.91238 4.91957 4.92762 4.96720 Alpha virt. eigenvalues -- 4.98750 4.99844 5.00388 5.01456 5.02310 Alpha virt. eigenvalues -- 5.04420 5.05923 5.06796 5.07485 5.10055 Alpha virt. eigenvalues -- 5.12040 5.12693 5.14844 5.15615 5.17132 Alpha virt. eigenvalues -- 5.17954 5.19633 5.20486 5.21724 5.24043 Alpha virt. eigenvalues -- 5.25369 5.27410 5.28461 5.30271 5.31886 Alpha virt. eigenvalues -- 5.33650 5.34650 5.35994 5.36484 5.37257 Alpha virt. eigenvalues -- 5.39120 5.40432 5.41912 5.43473 5.44859 Alpha virt. eigenvalues -- 5.47149 5.49171 5.51296 5.52197 5.54526 Alpha virt. eigenvalues -- 5.55456 5.59413 5.62248 5.62773 5.63389 Alpha virt. eigenvalues -- 5.66750 5.68678 5.72552 5.73656 5.80696 Alpha virt. eigenvalues -- 5.82705 5.84658 5.87151 5.88941 5.90077 Alpha virt. eigenvalues -- 5.91388 5.92560 5.93471 5.95436 5.98113 Alpha virt. eigenvalues -- 5.99845 6.01466 6.06087 6.08030 6.12291 Alpha virt. eigenvalues -- 6.14761 6.16945 6.17633 6.20476 6.24768 Alpha virt. eigenvalues -- 6.25356 6.32910 6.38810 6.41706 6.47055 Alpha virt. eigenvalues -- 6.48160 6.54139 6.59173 6.59521 6.62362 Alpha virt. eigenvalues -- 6.64383 6.65538 6.67028 6.67615 6.68722 Alpha virt. eigenvalues -- 6.71161 6.72110 6.76274 6.77530 6.80139 Alpha virt. eigenvalues -- 6.80738 6.87556 6.92334 6.96790 7.05997 Alpha virt. eigenvalues -- 7.07157 7.12546 7.16129 7.18917 7.23766 Alpha virt. eigenvalues -- 7.24831 7.26136 7.33555 7.35790 7.43442 Alpha virt. eigenvalues -- 7.55348 7.64828 7.75966 7.92669 7.95903 Alpha virt. eigenvalues -- 8.23846 8.33060 13.25360 14.84365 16.64714 Alpha virt. eigenvalues -- 17.36240 17.57321 17.81579 18.15053 18.33048 Alpha virt. eigenvalues -- 19.54205 Beta occ. eigenvalues -- -19.36717 -19.30683 -19.25169 -10.35602 -10.35005 Beta occ. eigenvalues -- -10.30227 -10.29066 -10.28020 -10.27262 -1.28218 Beta occ. eigenvalues -- -1.13047 -0.96347 -0.91031 -0.85776 -0.79694 Beta occ. eigenvalues -- -0.78393 -0.70975 -0.66372 -0.60968 -0.60634 Beta occ. eigenvalues -- -0.58739 -0.55900 -0.54960 -0.53880 -0.52215 Beta occ. eigenvalues -- -0.49838 -0.47736 -0.47318 -0.45969 -0.45290 Beta occ. eigenvalues -- -0.44457 -0.43303 -0.42965 -0.40366 -0.36161 Beta occ. eigenvalues -- -0.35149 Beta virt. eigenvalues -- -0.03403 0.02464 0.03445 0.03522 0.04304 Beta virt. eigenvalues -- 0.05138 0.05398 0.05724 0.06014 0.06437 Beta virt. eigenvalues -- 0.07591 0.07953 0.08366 0.08750 0.09959 Beta virt. eigenvalues -- 0.10576 0.10911 0.11105 0.11638 0.11990 Beta virt. eigenvalues -- 0.12510 0.12942 0.13432 0.13628 0.14237 Beta virt. eigenvalues -- 0.14703 0.14779 0.15112 0.15607 0.15873 Beta virt. eigenvalues -- 0.16340 0.17105 0.17421 0.17898 0.18699 Beta virt. eigenvalues -- 0.19157 0.19395 0.19690 0.20349 0.20918 Beta virt. eigenvalues -- 0.21861 0.22132 0.22853 0.23256 0.23652 Beta virt. eigenvalues -- 0.24182 0.24722 0.25348 0.25645 0.26019 Beta virt. eigenvalues -- 0.26719 0.26928 0.27328 0.27484 0.28143 Beta virt. eigenvalues -- 0.28534 0.29024 0.29325 0.29643 0.30382 Beta virt. eigenvalues -- 0.30931 0.31106 0.31720 0.32402 0.32577 Beta virt. eigenvalues -- 0.33328 0.33657 0.33907 0.34302 0.34918 Beta virt. eigenvalues -- 0.35559 0.36214 0.36739 0.37009 0.37328 Beta virt. eigenvalues -- 0.37568 0.38071 0.38359 0.38732 0.39465 Beta virt. eigenvalues -- 0.39769 0.40156 0.40666 0.41079 0.41801 Beta virt. eigenvalues -- 0.41952 0.42773 0.43268 0.43477 0.43697 Beta virt. eigenvalues -- 0.43801 0.44366 0.44549 0.45172 0.45718 Beta virt. eigenvalues -- 0.46707 0.47077 0.47727 0.48599 0.49003 Beta virt. eigenvalues -- 0.49112 0.49380 0.49737 0.50577 0.51349 Beta virt. eigenvalues -- 0.51561 0.52058 0.52646 0.52782 0.53151 Beta virt. eigenvalues -- 0.53468 0.54000 0.54529 0.54909 0.55908 Beta virt. eigenvalues -- 0.56143 0.56755 0.57533 0.58104 0.58492 Beta virt. eigenvalues -- 0.58696 0.59326 0.59851 0.60303 0.61042 Beta virt. eigenvalues -- 0.61341 0.61887 0.62713 0.62918 0.63414 Beta virt. eigenvalues -- 0.64476 0.65519 0.66574 0.67375 0.67895 Beta virt. eigenvalues -- 0.68994 0.69147 0.69559 0.70214 0.70765 Beta virt. eigenvalues -- 0.71167 0.72470 0.72987 0.73397 0.74216 Beta virt. eigenvalues -- 0.74942 0.75661 0.76025 0.76502 0.77567 Beta virt. eigenvalues -- 0.78419 0.79061 0.79224 0.79804 0.80272 Beta virt. eigenvalues -- 0.81248 0.81530 0.82080 0.82229 0.83451 Beta virt. eigenvalues -- 0.83901 0.84797 0.85222 0.85490 0.86391 Beta virt. eigenvalues -- 0.86830 0.86941 0.87607 0.87889 0.88441 Beta virt. eigenvalues -- 0.89222 0.89496 0.89852 0.90967 0.91328 Beta virt. eigenvalues -- 0.92147 0.92610 0.93062 0.94578 0.95005 Beta virt. eigenvalues -- 0.95323 0.95585 0.95745 0.96318 0.96925 Beta virt. eigenvalues -- 0.98094 0.98430 0.99411 0.99731 1.00650 Beta virt. eigenvalues -- 1.01153 1.02426 1.02506 1.03357 1.03974 Beta virt. eigenvalues -- 1.04196 1.04620 1.05173 1.06152 1.06401 Beta virt. eigenvalues -- 1.07306 1.07395 1.08433 1.08849 1.09053 Beta virt. eigenvalues -- 1.10060 1.10242 1.10852 1.11381 1.12374 Beta virt. eigenvalues -- 1.12968 1.13529 1.14666 1.15962 1.16686 Beta virt. eigenvalues -- 1.17046 1.17490 1.18054 1.18921 1.19317 Beta virt. eigenvalues -- 1.19558 1.20496 1.21351 1.22223 1.22759 Beta virt. eigenvalues -- 1.23136 1.24119 1.24609 1.26133 1.26948 Beta virt. eigenvalues -- 1.27280 1.27871 1.29128 1.29565 1.30371 Beta virt. eigenvalues -- 1.31100 1.31779 1.32816 1.33125 1.34511 Beta virt. eigenvalues -- 1.34741 1.35616 1.36013 1.37323 1.38465 Beta virt. eigenvalues -- 1.39303 1.39543 1.40696 1.41486 1.41674 Beta virt. eigenvalues -- 1.42290 1.43244 1.43763 1.44174 1.45950 Beta virt. eigenvalues -- 1.46255 1.46851 1.47454 1.48533 1.49141 Beta virt. eigenvalues -- 1.50236 1.50476 1.51141 1.51520 1.52240 Beta virt. eigenvalues -- 1.53533 1.54033 1.55069 1.55477 1.55984 Beta virt. eigenvalues -- 1.56272 1.56319 1.56986 1.57957 1.59073 Beta virt. eigenvalues -- 1.60238 1.60596 1.61456 1.62386 1.62848 Beta virt. eigenvalues -- 1.62932 1.63968 1.64117 1.64857 1.65449 Beta virt. eigenvalues -- 1.66177 1.66749 1.67561 1.67611 1.68790 Beta virt. eigenvalues -- 1.69632 1.70247 1.70962 1.71655 1.72326 Beta virt. eigenvalues -- 1.73403 1.74351 1.74681 1.75193 1.75976 Beta virt. eigenvalues -- 1.76499 1.76776 1.77513 1.78707 1.79819 Beta virt. eigenvalues -- 1.80939 1.81754 1.82513 1.83012 1.83441 Beta virt. eigenvalues -- 1.84117 1.84994 1.86461 1.86844 1.88266 Beta virt. eigenvalues -- 1.88744 1.90028 1.91371 1.92206 1.92860 Beta virt. eigenvalues -- 1.93497 1.93858 1.94583 1.95538 1.95761 Beta virt. eigenvalues -- 1.97043 1.98415 1.99313 2.00237 2.00994 Beta virt. eigenvalues -- 2.01502 2.02793 2.03321 2.03949 2.05539 Beta virt. eigenvalues -- 2.05599 2.06715 2.06964 2.08808 2.09444 Beta virt. eigenvalues -- 2.10511 2.10780 2.11935 2.13199 2.14679 Beta virt. eigenvalues -- 2.16221 2.16754 2.17906 2.18368 2.19171 Beta virt. eigenvalues -- 2.19754 2.20514 2.21011 2.21511 2.22470 Beta virt. eigenvalues -- 2.22751 2.24571 2.26613 2.27472 2.27889 Beta virt. eigenvalues -- 2.29267 2.29545 2.31016 2.31228 2.32862 Beta virt. eigenvalues -- 2.35280 2.35407 2.36137 2.37587 2.39497 Beta virt. eigenvalues -- 2.40694 2.41261 2.42070 2.42491 2.45211 Beta virt. eigenvalues -- 2.46258 2.47192 2.47837 2.49798 2.51275 Beta virt. eigenvalues -- 2.52012 2.54797 2.55485 2.58139 2.58786 Beta virt. eigenvalues -- 2.60403 2.62590 2.63799 2.66237 2.67637 Beta virt. eigenvalues -- 2.69014 2.70217 2.71322 2.74714 2.76180 Beta virt. eigenvalues -- 2.77343 2.80054 2.81561 2.84145 2.85910 Beta virt. eigenvalues -- 2.88216 2.91186 2.91903 2.93423 2.95892 Beta virt. eigenvalues -- 2.97633 2.98330 2.99012 3.02071 3.02760 Beta virt. eigenvalues -- 3.05495 3.08501 3.10815 3.11390 3.14832 Beta virt. eigenvalues -- 3.17102 3.22099 3.23678 3.27457 3.28637 Beta virt. eigenvalues -- 3.30519 3.31258 3.32275 3.34136 3.34691 Beta virt. eigenvalues -- 3.35648 3.37452 3.37960 3.40657 3.41593 Beta virt. eigenvalues -- 3.43294 3.44850 3.46294 3.47786 3.48806 Beta virt. eigenvalues -- 3.49453 3.50422 3.51337 3.52168 3.52725 Beta virt. eigenvalues -- 3.53878 3.55314 3.55700 3.56764 3.58225 Beta virt. eigenvalues -- 3.59918 3.60395 3.60727 3.61524 3.62432 Beta virt. eigenvalues -- 3.63464 3.65101 3.67573 3.67686 3.69380 Beta virt. eigenvalues -- 3.69891 3.70726 3.71575 3.72129 3.73645 Beta virt. eigenvalues -- 3.75868 3.76176 3.77061 3.78039 3.78455 Beta virt. eigenvalues -- 3.79658 3.80448 3.81419 3.82438 3.83912 Beta virt. eigenvalues -- 3.84972 3.86037 3.86646 3.89480 3.89771 Beta virt. eigenvalues -- 3.90724 3.91699 3.92739 3.93347 3.95104 Beta virt. eigenvalues -- 3.96978 3.98043 3.98490 3.99401 4.00600 Beta virt. eigenvalues -- 4.01367 4.03198 4.04486 4.05919 4.06973 Beta virt. eigenvalues -- 4.08176 4.09581 4.10449 4.12019 4.13550 Beta virt. eigenvalues -- 4.14172 4.14693 4.15772 4.16632 4.18412 Beta virt. eigenvalues -- 4.20498 4.22148 4.23515 4.24356 4.26219 Beta virt. eigenvalues -- 4.27001 4.27469 4.28952 4.29978 4.30799 Beta virt. eigenvalues -- 4.32024 4.34026 4.35160 4.38842 4.39616 Beta virt. eigenvalues -- 4.40755 4.42872 4.44068 4.45474 4.45969 Beta virt. eigenvalues -- 4.47302 4.49471 4.50102 4.51402 4.52925 Beta virt. eigenvalues -- 4.53550 4.55562 4.56372 4.57637 4.59700 Beta virt. eigenvalues -- 4.60326 4.63827 4.64085 4.65107 4.66336 Beta virt. eigenvalues -- 4.66570 4.67329 4.67938 4.69346 4.71706 Beta virt. eigenvalues -- 4.72975 4.74269 4.74746 4.77430 4.78962 Beta virt. eigenvalues -- 4.79350 4.81855 4.84452 4.85329 4.86927 Beta virt. eigenvalues -- 4.88397 4.89613 4.91305 4.91975 4.92810 Beta virt. eigenvalues -- 4.96800 4.98836 5.00025 5.00545 5.01516 Beta virt. eigenvalues -- 5.02331 5.04498 5.06005 5.06889 5.07630 Beta virt. eigenvalues -- 5.10093 5.12076 5.12732 5.14901 5.15655 Beta virt. eigenvalues -- 5.17141 5.18080 5.19674 5.20496 5.21752 Beta virt. eigenvalues -- 5.24084 5.25511 5.27440 5.28530 5.30313 Beta virt. eigenvalues -- 5.31925 5.33667 5.34672 5.36031 5.36505 Beta virt. eigenvalues -- 5.37285 5.39194 5.40490 5.41966 5.43510 Beta virt. eigenvalues -- 5.44883 5.47178 5.49205 5.51363 5.52218 Beta virt. eigenvalues -- 5.54570 5.55515 5.59479 5.62270 5.62790 Beta virt. eigenvalues -- 5.63416 5.67155 5.68768 5.72829 5.73862 Beta virt. eigenvalues -- 5.80897 5.82767 5.84996 5.87582 5.89100 Beta virt. eigenvalues -- 5.90278 5.92016 5.92857 5.94248 5.96339 Beta virt. eigenvalues -- 5.98148 6.00168 6.01510 6.07109 6.08099 Beta virt. eigenvalues -- 6.12372 6.14947 6.17443 6.18361 6.23397 Beta virt. eigenvalues -- 6.26362 6.29122 6.34144 6.39330 6.43558 Beta virt. eigenvalues -- 6.47907 6.50145 6.55270 6.59565 6.60931 Beta virt. eigenvalues -- 6.62935 6.64648 6.66537 6.67809 6.68242 Beta virt. eigenvalues -- 6.69083 6.71974 6.72314 6.79410 6.80159 Beta virt. eigenvalues -- 6.82754 6.83956 6.89010 6.96008 6.99796 Beta virt. eigenvalues -- 7.06028 7.07173 7.16582 7.18079 7.18996 Beta virt. eigenvalues -- 7.24770 7.25316 7.28576 7.35020 7.35822 Beta virt. eigenvalues -- 7.46545 7.55356 7.64837 7.76969 7.93955 Beta virt. eigenvalues -- 7.95921 8.24883 8.33068 13.28266 14.85757 Beta virt. eigenvalues -- 16.64716 17.36242 17.57333 17.81578 18.15053 Beta virt. eigenvalues -- 18.33053 19.54209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393497 0.413889 -0.009462 -0.001210 -0.061238 -0.031442 2 C 0.413889 6.480246 0.338519 0.506924 -0.220968 -0.077619 3 H -0.009462 0.338519 0.364499 -0.011329 0.007147 -0.012119 4 H -0.001210 0.506924 -0.011329 0.429387 -0.077823 -0.000573 5 C -0.061238 -0.220968 0.007147 -0.077823 6.219837 -0.107548 6 C -0.031442 -0.077619 -0.012119 -0.000573 -0.107548 6.063331 7 H -0.035421 -0.030318 0.017218 -0.005885 -0.346392 0.433995 8 H -0.001970 -0.004531 0.004583 0.001235 -0.118086 0.408718 9 C 0.006714 -0.008974 0.010641 0.003376 0.149098 -0.057009 10 H 0.002065 0.008787 0.003448 -0.000037 -0.057342 0.015715 11 H 0.000929 -0.013937 -0.031966 0.004791 0.095318 -0.072411 12 C -0.001581 -0.001637 0.001447 0.000370 -0.067499 0.063061 13 H 0.000573 0.000983 0.000090 0.000071 -0.000788 -0.014521 14 H -0.000421 0.000990 0.000257 -0.000011 -0.004488 0.011524 15 C 0.013635 0.017207 -0.016904 -0.034281 -0.569476 -0.070781 16 H -0.004594 -0.027122 0.006771 -0.003326 -0.069127 0.014786 17 H 0.001637 0.023989 -0.001721 -0.000265 -0.047037 -0.051940 18 H 0.001663 -0.024010 -0.002552 -0.013154 -0.127249 0.019374 19 O 0.008913 0.038621 -0.002332 0.006686 -0.777054 0.124551 20 H 0.008915 0.012397 -0.003629 0.013355 0.068542 0.001318 21 O 0.000387 -0.000147 -0.000310 -0.000063 0.023762 -0.003536 22 O -0.000073 -0.003078 -0.000585 -0.000045 0.010805 -0.003288 7 8 9 10 11 12 1 H -0.035421 -0.001970 0.006714 0.002065 0.000929 -0.001581 2 C -0.030318 -0.004531 -0.008974 0.008787 -0.013937 -0.001637 3 H 0.017218 0.004583 0.010641 0.003448 -0.031966 0.001447 4 H -0.005885 0.001235 0.003376 -0.000037 0.004791 0.000370 5 C -0.346392 -0.118086 0.149098 -0.057342 0.095318 -0.067499 6 C 0.433995 0.408718 -0.057009 0.015715 -0.072411 0.063061 7 H 0.734552 0.012448 -0.061596 0.021924 -0.089437 0.025484 8 H 0.012448 0.540052 -0.041750 -0.003067 0.013803 -0.030460 9 C -0.061596 -0.041750 5.915736 0.361114 0.435020 -0.261969 10 H 0.021924 -0.003067 0.361114 0.498375 -0.094661 0.039817 11 H -0.089437 0.013803 0.435020 -0.094661 0.753539 -0.174048 12 C 0.025484 -0.030460 -0.261969 0.039817 -0.174048 6.057480 13 H -0.023461 -0.014462 -0.038200 -0.001182 -0.011689 0.378905 14 H 0.011666 0.002652 -0.042619 -0.015376 -0.024347 0.379148 15 C 0.034991 -0.055050 -0.011906 0.006356 -0.004124 -0.011312 16 H 0.007342 0.003977 -0.008216 -0.007122 -0.007750 0.002855 17 H 0.001941 -0.018654 0.009034 -0.003861 0.003566 0.001880 18 H 0.004068 -0.008390 0.000319 0.002641 -0.005158 0.000689 19 O 0.074512 0.014961 -0.004793 0.003584 -0.002996 0.002296 20 H -0.036954 0.020075 -0.005585 0.000253 0.003093 -0.000905 21 O -0.023362 -0.029837 0.010052 -0.003519 0.006864 -0.060800 22 O -0.006032 0.007805 -0.012132 -0.031647 0.028225 -0.061784 13 14 15 16 17 18 1 H 0.000573 -0.000421 0.013635 -0.004594 0.001637 0.001663 2 C 0.000983 0.000990 0.017207 -0.027122 0.023989 -0.024010 3 H 0.000090 0.000257 -0.016904 0.006771 -0.001721 -0.002552 4 H 0.000071 -0.000011 -0.034281 -0.003326 -0.000265 -0.013154 5 C -0.000788 -0.004488 -0.569476 -0.069127 -0.047037 -0.127249 6 C -0.014521 0.011524 -0.070781 0.014786 -0.051940 0.019374 7 H -0.023461 0.011666 0.034991 0.007342 0.001941 0.004068 8 H -0.014462 0.002652 -0.055050 0.003977 -0.018654 -0.008390 9 C -0.038200 -0.042619 -0.011906 -0.008216 0.009034 0.000319 10 H -0.001182 -0.015376 0.006356 -0.007122 -0.003861 0.002641 11 H -0.011689 -0.024347 -0.004124 -0.007750 0.003566 -0.005158 12 C 0.378905 0.379148 -0.011312 0.002855 0.001880 0.000689 13 H 0.451020 -0.052308 -0.001808 0.000456 0.000122 0.000023 14 H -0.052308 0.463274 0.001565 0.000587 0.000416 0.000086 15 C -0.001808 0.001565 6.644945 0.357221 0.441097 0.491395 16 H 0.000456 0.000587 0.357221 0.351537 -0.000893 -0.002446 17 H 0.000122 0.000416 0.441097 -0.000893 0.409046 -0.012046 18 H 0.000023 0.000086 0.491395 -0.002446 -0.012046 0.451818 19 O -0.000464 0.000439 0.064748 0.006914 0.027160 0.028918 20 H -0.000677 -0.000133 -0.049397 -0.000808 -0.008846 -0.006836 21 O 0.085621 -0.072127 -0.002122 -0.000949 -0.001731 0.000100 22 O 0.000676 0.020432 0.000868 0.000038 0.001414 -0.000731 19 20 21 22 1 H 0.008913 0.008915 0.000387 -0.000073 2 C 0.038621 0.012397 -0.000147 -0.003078 3 H -0.002332 -0.003629 -0.000310 -0.000585 4 H 0.006686 0.013355 -0.000063 -0.000045 5 C -0.777054 0.068542 0.023762 0.010805 6 C 0.124551 0.001318 -0.003536 -0.003288 7 H 0.074512 -0.036954 -0.023362 -0.006032 8 H 0.014961 0.020075 -0.029837 0.007805 9 C -0.004793 -0.005585 0.010052 -0.012132 10 H 0.003584 0.000253 -0.003519 -0.031647 11 H -0.002996 0.003093 0.006864 0.028225 12 C 0.002296 -0.000905 -0.060800 -0.061784 13 H -0.000464 -0.000677 0.085621 0.000676 14 H 0.000439 -0.000133 -0.072127 0.020432 15 C 0.064748 -0.049397 -0.002122 0.000868 16 H 0.006914 -0.000808 -0.000949 0.000038 17 H 0.027160 -0.008846 -0.001731 0.001414 18 H 0.028918 -0.006836 0.000100 -0.000731 19 O 9.172599 0.140711 -0.002298 -0.000471 20 H 0.140711 0.700532 0.000731 0.000147 21 O -0.002298 0.000731 8.555183 -0.296278 22 O -0.000471 0.000147 -0.296278 8.695086 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.011661 -0.002381 -0.000617 -0.006343 -0.004392 0.003288 2 C -0.002381 0.000371 -0.000234 0.000060 0.003537 0.000978 3 H -0.000617 -0.000234 0.000582 0.000852 -0.000599 0.000930 4 H -0.006343 0.000060 0.000852 0.006476 0.000983 -0.002435 5 C -0.004392 0.003537 -0.000599 0.000983 0.003762 -0.014255 6 C 0.003288 0.000978 0.000930 -0.002435 -0.014255 0.018048 7 H 0.003127 -0.000811 -0.000356 -0.000871 0.005173 0.006122 8 H -0.000365 0.000645 0.000232 0.000095 -0.000128 -0.001184 9 C 0.004107 -0.000096 0.000711 -0.000632 0.000638 -0.003413 10 H 0.001471 0.000040 0.000136 -0.000535 -0.005243 0.013613 11 H -0.008449 -0.000653 -0.001554 0.002330 0.007246 -0.026135 12 C -0.000269 0.000236 0.000153 0.000239 -0.001627 0.006603 13 H -0.000020 0.000218 0.000032 0.000061 -0.000266 0.001041 14 H -0.000089 -0.000149 0.000016 0.000024 0.000777 -0.001321 15 C 0.000262 -0.000033 -0.000231 0.000773 -0.002713 0.001729 16 H -0.000453 0.000571 0.000188 0.001100 0.003037 -0.001611 17 H -0.000658 0.001316 -0.000007 0.000935 0.013406 -0.009686 18 H 0.002325 -0.003656 -0.000253 -0.004371 -0.010260 0.010892 19 O -0.001248 -0.000374 0.000114 0.000872 0.003418 -0.001555 20 H -0.000728 0.000100 -0.000014 0.000266 0.000133 -0.001572 21 O 0.000114 0.000742 0.000002 0.000007 -0.004035 0.001308 22 O -0.000020 0.000013 0.000057 -0.000007 0.000586 0.000879 7 8 9 10 11 12 1 H 0.003127 -0.000365 0.004107 0.001471 -0.008449 -0.000269 2 C -0.000811 0.000645 -0.000096 0.000040 -0.000653 0.000236 3 H -0.000356 0.000232 0.000711 0.000136 -0.001554 0.000153 4 H -0.000871 0.000095 -0.000632 -0.000535 0.002330 0.000239 5 C 0.005173 -0.000128 0.000638 -0.005243 0.007246 -0.001627 6 C 0.006122 -0.001184 -0.003413 0.013613 -0.026135 0.006603 7 H -0.009929 0.000423 -0.000407 0.002285 -0.000034 -0.000769 8 H 0.000423 -0.003356 0.001453 -0.002882 0.001440 0.003435 9 C -0.000407 0.001453 0.068831 -0.002879 -0.029660 -0.015974 10 H 0.002285 -0.002882 -0.002879 0.037962 -0.050994 0.002516 11 H -0.000034 0.001440 -0.029660 -0.050994 0.116012 -0.015050 12 C -0.000769 0.003435 -0.015974 0.002516 -0.015050 -0.024546 13 H -0.002636 0.002254 -0.002826 0.002065 -0.005295 0.010899 14 H -0.001095 -0.000020 0.000133 0.002582 -0.000208 0.013525 15 C -0.002120 0.000453 -0.000628 -0.000740 0.005202 -0.001562 16 H -0.000498 0.000337 0.000673 0.001309 -0.000284 0.000055 17 H -0.001167 0.001104 0.000490 -0.003462 0.003058 0.000940 18 H 0.000687 -0.000198 -0.000927 0.001968 -0.002341 -0.000692 19 O -0.001437 0.000772 -0.000100 -0.000523 0.001387 0.000027 20 H 0.001080 -0.000197 0.000108 -0.000141 0.000193 -0.000063 21 O 0.002994 -0.004727 0.004892 0.010151 -0.007504 -0.004573 22 O 0.000177 0.001214 0.002648 -0.013605 0.004790 0.009732 13 14 15 16 17 18 1 H -0.000020 -0.000089 0.000262 -0.000453 -0.000658 0.002325 2 C 0.000218 -0.000149 -0.000033 0.000571 0.001316 -0.003656 3 H 0.000032 0.000016 -0.000231 0.000188 -0.000007 -0.000253 4 H 0.000061 0.000024 0.000773 0.001100 0.000935 -0.004371 5 C -0.000266 0.000777 -0.002713 0.003037 0.013406 -0.010260 6 C 0.001041 -0.001321 0.001729 -0.001611 -0.009686 0.010892 7 H -0.002636 -0.001095 -0.002120 -0.000498 -0.001167 0.000687 8 H 0.002254 -0.000020 0.000453 0.000337 0.001104 -0.000198 9 C -0.002826 0.000133 -0.000628 0.000673 0.000490 -0.000927 10 H 0.002065 0.002582 -0.000740 0.001309 -0.003462 0.001968 11 H -0.005295 -0.000208 0.005202 -0.000284 0.003058 -0.002341 12 C 0.010899 0.013525 -0.001562 0.000055 0.000940 -0.000692 13 H 0.001519 -0.000216 -0.000652 -0.000069 0.000065 -0.000117 14 H -0.000216 -0.005852 -0.000469 -0.000104 0.000060 -0.000090 15 C -0.000652 -0.000469 0.013983 -0.000143 -0.007692 -0.005149 16 H -0.000069 -0.000104 -0.000143 0.002011 0.002975 -0.008798 17 H 0.000065 0.000060 -0.007692 0.002975 0.015941 -0.019528 18 H -0.000117 -0.000090 -0.005149 -0.008798 -0.019528 0.042625 19 O -0.000106 0.000005 -0.000831 -0.000060 0.000604 -0.001762 20 H 0.000032 0.000030 0.000620 0.000165 0.000374 -0.000286 21 O -0.003911 -0.005694 0.000371 0.000396 -0.001007 0.000454 22 O 0.001996 -0.003814 0.001696 -0.000529 0.001767 -0.000482 19 20 21 22 1 H -0.001248 -0.000728 0.000114 -0.000020 2 C -0.000374 0.000100 0.000742 0.000013 3 H 0.000114 -0.000014 0.000002 0.000057 4 H 0.000872 0.000266 0.000007 -0.000007 5 C 0.003418 0.000133 -0.004035 0.000586 6 C -0.001555 -0.001572 0.001308 0.000879 7 H -0.001437 0.001080 0.002994 0.000177 8 H 0.000772 -0.000197 -0.004727 0.001214 9 C -0.000100 0.000108 0.004892 0.002648 10 H -0.000523 -0.000141 0.010151 -0.013605 11 H 0.001387 0.000193 -0.007504 0.004790 12 C 0.000027 -0.000063 -0.004573 0.009732 13 H -0.000106 0.000032 -0.003911 0.001996 14 H 0.000005 0.000030 -0.005694 -0.003814 15 C -0.000831 0.000620 0.000371 0.001696 16 H -0.000060 0.000165 0.000396 -0.000529 17 H 0.000604 0.000374 -0.001007 0.001767 18 H -0.001762 -0.000286 0.000454 -0.000482 19 O 0.000377 0.000400 -0.000045 0.000186 20 H 0.000400 -0.000393 -0.000147 0.000006 21 O -0.000045 -0.000147 0.458804 -0.161355 22 O 0.000186 0.000006 -0.161355 0.860444 Mulliken charges and spin densities: 1 2 1 H 0.294596 0.000323 2 C -1.430213 0.000440 3 H 0.338292 0.000139 4 H 0.181806 -0.000118 5 C 2.077610 -0.000824 6 C -0.653585 0.002266 7 H 0.278717 -0.000061 8 H 0.295948 0.000798 9 C -0.346353 0.027143 10 H 0.253735 -0.004906 11 H 0.187375 -0.006501 12 C -0.281438 -0.016767 13 H 0.241018 0.004067 14 H 0.318795 -0.001968 15 C -1.246863 0.002127 16 H 0.379867 0.000268 17 H 0.225694 -0.000173 18 H 0.201479 0.000043 19 O -0.925204 0.000121 20 H 0.143700 -0.000034 21 O -0.185622 0.287238 22 O -0.349353 0.706379 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.615520 0.000784 5 C 2.077610 -0.000824 6 C -0.078919 0.003003 9 C 0.094756 0.015736 12 C 0.278375 -0.014668 15 C -0.439822 0.002265 19 O -0.781504 0.000087 21 O -0.185622 0.287238 22 O -0.349353 0.706379 Electronic spatial extent (au): = 1675.6954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8547 Y= -3.5860 Z= -0.5643 Tot= 3.7294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0660 YY= -55.8207 ZZ= -55.0526 XY= -2.7993 XZ= 0.4788 YZ= -2.6372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4196 YY= 2.8257 ZZ= 3.5939 XY= -2.7993 XZ= 0.4788 YZ= -2.6372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6519 YYY= 1.6722 ZZZ= 9.7726 XYY= 5.4754 XXY= -25.2867 XXZ= -2.7004 XZZ= 0.5907 YZZ= -4.1418 YYZ= 2.2518 XYZ= 7.7338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1593.0748 YYYY= -345.0066 ZZZZ= -238.1608 XXXY= -24.2829 XXXZ= -3.1966 YYYX= -1.4190 YYYZ= -1.4792 ZZZX= -23.9666 ZZZY= -6.3809 XXYY= -319.0282 XXZZ= -287.7330 YYZZ= -98.5906 XXYZ= -16.9316 YYXZ= -0.9759 ZZXY= 10.6230 N-N= 4.879649733151D+02 E-N=-2.055987919990D+03 KE= 4.593168073950D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00563 -0.00201 -0.00188 2 C(13) 0.00007 0.07703 0.02749 0.02569 3 H(1) 0.00001 0.04501 0.01606 0.01501 4 H(1) 0.00001 0.05468 0.01951 0.01824 5 C(13) 0.00011 0.12386 0.04420 0.04131 6 C(13) -0.00014 -0.15288 -0.05455 -0.05100 7 H(1) 0.00006 0.27997 0.09990 0.09339 8 H(1) 0.00004 0.17265 0.06161 0.05759 9 C(13) 0.00543 6.10247 2.17751 2.03557 10 H(1) -0.00018 -0.81544 -0.29097 -0.27200 11 H(1) -0.00041 -1.81835 -0.64883 -0.60654 12 C(13) -0.01102 -12.38894 -4.42068 -4.13251 13 H(1) 0.00005 0.21526 0.07681 0.07180 14 H(1) 0.00383 17.13820 6.11533 5.71669 15 C(13) 0.00000 -0.00282 -0.00100 -0.00094 16 H(1) 0.00000 0.01022 0.00365 0.00341 17 H(1) 0.00001 0.03850 0.01374 0.01284 18 H(1) 0.00000 -0.00468 -0.00167 -0.00156 19 O(17) -0.00002 0.01072 0.00382 0.00357 20 H(1) 0.00000 -0.00356 -0.00127 -0.00119 21 O(17) 0.04042 -24.50322 -8.74336 -8.17340 22 O(17) 0.03979 -24.12335 -8.60781 -8.04668 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001002 -0.000288 -0.000714 2 Atom 0.001490 -0.000660 -0.000830 3 Atom 0.001229 -0.000560 -0.000669 4 Atom 0.000948 -0.000448 -0.000500 5 Atom 0.002840 -0.001391 -0.001449 6 Atom 0.006225 -0.002498 -0.003727 7 Atom 0.002830 -0.001137 -0.001692 8 Atom 0.008922 -0.005235 -0.003687 9 Atom 0.014118 -0.008976 -0.005142 10 Atom 0.006541 -0.004585 -0.001957 11 Atom 0.000824 0.001383 -0.002206 12 Atom -0.004414 0.011410 -0.006996 13 Atom -0.004582 0.012633 -0.008051 14 Atom -0.010136 0.014210 -0.004074 15 Atom 0.002528 -0.001332 -0.001196 16 Atom 0.002451 -0.001543 -0.000909 17 Atom 0.002951 -0.001184 -0.001767 18 Atom 0.001393 -0.000701 -0.000692 19 Atom 0.001824 -0.000977 -0.000847 20 Atom 0.001247 -0.000703 -0.000543 21 Atom 1.143579 -0.318968 -0.824611 22 Atom 2.154983 -0.671043 -1.483940 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000868 0.000009 -0.000012 2 Atom 0.000753 0.000220 0.000080 3 Atom 0.000932 0.000725 0.000312 4 Atom 0.000344 0.000211 0.000040 5 Atom 0.000512 -0.000047 -0.000006 6 Atom 0.002972 -0.000942 -0.000207 7 Atom 0.002783 -0.001846 -0.000990 8 Atom -0.000183 -0.004645 -0.000188 9 Atom -0.001260 0.018938 -0.003957 10 Atom 0.006563 0.008290 0.001739 11 Atom 0.004079 0.002713 0.002373 12 Atom 0.012738 0.004858 0.004049 13 Atom 0.007215 -0.001833 -0.003562 14 Atom 0.003304 0.001313 0.009386 15 Atom -0.000532 0.000703 -0.000059 16 Atom -0.000363 0.001757 -0.000217 17 Atom -0.001565 0.000296 -0.000157 18 Atom -0.000346 0.000397 -0.000074 19 Atom 0.000093 -0.000696 -0.000017 20 Atom 0.000328 -0.000661 -0.000124 21 Atom -0.946202 -0.159017 0.113318 22 Atom -1.760480 -0.272400 0.153545 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.392 -0.140 -0.131 -0.3718 0.7379 0.5632 1 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 0.2521 -0.5037 0.8263 Bcc 0.0014 0.768 0.274 0.256 0.8934 0.4492 0.0013 Baa -0.0009 -0.121 -0.043 -0.040 -0.2781 0.9399 -0.1981 2 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 -0.1444 0.1630 0.9760 Bcc 0.0017 0.235 0.084 0.078 0.9496 0.3000 0.0904 Baa -0.0010 -0.511 -0.182 -0.170 -0.3727 0.9256 -0.0656 3 H(1) Bbb -0.0009 -0.488 -0.174 -0.163 -0.2994 -0.0530 0.9526 Bcc 0.0019 0.998 0.356 0.333 0.8783 0.3747 0.2969 Baa -0.0005 -0.287 -0.102 -0.096 -0.2515 0.6398 0.7263 4 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.0753 0.7352 -0.6737 Bcc 0.0011 0.564 0.201 0.188 0.9649 0.2241 0.1367 Baa -0.0015 -0.195 -0.070 -0.065 -0.1123 0.9631 0.2447 5 C(13) Bbb -0.0014 -0.195 -0.069 -0.065 0.0395 -0.2417 0.9695 Bcc 0.0029 0.389 0.139 0.130 0.9929 0.1185 -0.0109 Baa -0.0038 -0.514 -0.183 -0.171 0.1375 -0.1551 0.9783 6 C(13) Bbb -0.0034 -0.456 -0.163 -0.152 -0.2729 0.9435 0.1880 Bcc 0.0072 0.970 0.346 0.323 0.9521 0.2929 -0.0874 Baa -0.0026 -1.375 -0.491 -0.459 -0.4151 0.8990 0.1399 7 H(1) Bbb -0.0024 -1.254 -0.447 -0.418 0.3325 0.0068 0.9431 Bcc 0.0049 2.629 0.938 0.877 0.8469 0.4379 -0.3017 Baa -0.0055 -2.913 -1.040 -0.972 0.2205 0.7232 0.6544 8 H(1) Bbb -0.0050 -2.662 -0.950 -0.888 -0.2209 0.6906 -0.6887 Bcc 0.0104 5.575 1.989 1.860 0.9500 -0.0073 -0.3121 Baa -0.0176 -2.366 -0.844 -0.789 -0.4786 0.3065 0.8228 9 C(13) Bbb -0.0084 -1.125 -0.402 -0.375 0.2350 0.9476 -0.2162 Bcc 0.0260 3.491 1.246 1.165 0.8460 -0.0899 0.5256 Baa -0.0088 -4.690 -1.673 -1.564 -0.5561 0.6584 0.5072 10 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 -0.1363 -0.6743 0.7258 Bcc 0.0139 7.427 2.650 2.477 0.8198 0.3345 0.4648 Baa -0.0038 -2.027 -0.723 -0.676 -0.5133 0.0109 0.8582 11 H(1) Bbb -0.0028 -1.519 -0.542 -0.507 -0.5687 0.7445 -0.3496 Bcc 0.0066 3.546 1.265 1.183 0.6427 0.6675 0.3759 Baa -0.0126 -1.697 -0.605 -0.566 0.8192 -0.3585 -0.4477 12 C(13) Bbb -0.0072 -0.960 -0.343 -0.320 0.3010 -0.3957 0.8676 Bcc 0.0198 2.657 0.948 0.886 0.4882 0.8455 0.2163 Baa -0.0089 -4.727 -1.687 -1.577 0.3242 0.0477 0.9448 13 H(1) Bbb -0.0071 -3.765 -1.343 -1.256 0.8826 -0.3748 -0.2839 Bcc 0.0159 8.492 3.030 2.833 0.3405 0.9259 -0.1636 Baa -0.0106 -5.644 -2.014 -1.882 0.9920 -0.1243 -0.0208 14 H(1) Bbb -0.0080 -4.286 -1.529 -1.430 -0.0289 -0.3850 0.9225 Bcc 0.0186 9.929 3.543 3.312 0.1227 0.9145 0.3855 Baa -0.0014 -0.190 -0.068 -0.063 0.1852 0.9207 -0.3436 15 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.1180 0.3679 0.9223 Bcc 0.0027 0.366 0.131 0.122 0.9756 -0.1303 0.1767 Baa -0.0017 -0.901 -0.322 -0.301 -0.3137 0.4554 0.8332 16 H(1) Bbb -0.0016 -0.827 -0.295 -0.276 0.2515 0.8860 -0.3896 Bcc 0.0032 1.728 0.617 0.577 0.9156 -0.0873 0.3925 Baa -0.0018 -0.969 -0.346 -0.323 0.0930 0.4511 0.8876 17 H(1) Bbb -0.0017 -0.897 -0.320 -0.299 0.3109 0.8338 -0.4563 Bcc 0.0035 1.866 0.666 0.622 0.9459 -0.3184 0.0627 Baa -0.0008 -0.412 -0.147 -0.137 -0.0622 0.5589 0.8269 18 H(1) Bbb -0.0008 -0.400 -0.143 -0.134 0.2303 0.8142 -0.5330 Bcc 0.0015 0.812 0.290 0.271 0.9711 -0.1573 0.1793 Baa -0.0010 0.074 0.026 0.025 0.2396 -0.1537 0.9586 19 O(17) Bbb -0.0010 0.071 0.025 0.024 0.0063 0.9876 0.1568 Bcc 0.0020 -0.145 -0.052 -0.048 0.9708 0.0316 -0.2376 Baa -0.0008 -0.413 -0.147 -0.138 0.1308 0.6689 0.7318 20 H(1) Bbb -0.0007 -0.397 -0.142 -0.133 -0.3210 0.7270 -0.6070 Bcc 0.0015 0.811 0.289 0.270 0.9380 0.1555 -0.3098 Baa -0.8539 61.789 22.048 20.610 -0.1163 -0.3985 0.9098 21 O(17) Bbb -0.7694 55.674 19.866 18.571 0.4318 0.8046 0.4077 Bcc 1.6233 -117.463 -41.914 -39.181 0.8944 -0.4403 -0.0785 Baa -1.5317 110.831 39.547 36.969 0.3013 0.7265 -0.6176 22 O(17) Bbb -1.4893 107.766 38.454 35.947 0.3168 0.5346 0.7834 Bcc 3.0210 -218.597 -78.001 -72.916 0.8994 -0.4317 -0.0691 --------------------------------------------------------------------------------- 1\1\GINC-NODE380\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M055\\0,2\H,-2.3570402 162,-1.9482406449,0.0214202176\C,-2.3522230724,-1.0674148239,-0.625419 9236\H,-1.8522546408,-1.3352292716,-1.5563736019\H,-3.384051953,-0.805 395656,-0.8561849964\C,-1.6665223542,0.1088507097,0.0660743814\C,-0.25 52228819,-0.2570828268,0.548536463\H,-0.3475537345,-1.0686060212,1.279 8931034\H,0.140480277,0.6057450675,1.0867503316\C,0.7293781274,-0.6841 181439,-0.5345164707\H,0.8304123293,0.0882763263,-1.2978251638\H,0.379 088358,-1.5868802277,-1.0392710123\C,2.1104110624,-0.9873636059,0.0075 579312\H,2.0795171096,-1.6954176699,0.8356043362\H,2.779095489,-1.3552 276277,-0.7692664838\C,-1.652933435,1.332246545,-0.8386117999\H,-1.138 5151263,1.1261140259,-1.7762459616\H,-1.1560004465,2.1654080609,-0.342 5215971\H,-2.675824378,1.6287853628,-1.0674905\O,-2.435988139,0.502705 5791,1.2031796255\H,-2.4835442849,-0.2347901591,1.8135501918\O,2.73153 8406,0.1867984379,0.5850691186\O,3.063314504,1.0502585633,-0.330259189 \\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0453276\S2=0.754585\S2-1= 0.\S2A=0.750014\RMSD=7.596e-09\RMSF=8.099e-06\Dipole=-0.3341031,-1.413 1986,-0.2100068\Quadrupole=-4.7613553,2.0622547,2.6991006,-2.0996258,0 .402746,-1.9478154\PG=C01 [X(C6H13O3)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 4 days 2 hours 11 minutes 12.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 18:25:28 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r055-avtz.chk" ---- M055 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.3570402162,-1.9482406449,0.0214202176 C,0,-2.3522230724,-1.0674148239,-0.6254199236 H,0,-1.8522546408,-1.3352292716,-1.5563736019 H,0,-3.384051953,-0.805395656,-0.8561849964 C,0,-1.6665223542,0.1088507097,0.0660743814 C,0,-0.2552228819,-0.2570828268,0.548536463 H,0,-0.3475537345,-1.0686060212,1.2798931034 H,0,0.140480277,0.6057450675,1.0867503316 C,0,0.7293781274,-0.6841181439,-0.5345164707 H,0,0.8304123293,0.0882763263,-1.2978251638 H,0,0.379088358,-1.5868802277,-1.0392710123 C,0,2.1104110624,-0.9873636059,0.0075579312 H,0,2.0795171096,-1.6954176699,0.8356043362 H,0,2.779095489,-1.3552276277,-0.7692664838 C,0,-1.652933435,1.332246545,-0.8386117999 H,0,-1.1385151263,1.1261140259,-1.7762459616 H,0,-1.1560004465,2.1654080609,-0.3425215971 H,0,-2.675824378,1.6287853628,-1.0674905 O,0,-2.435988139,0.5027055791,1.2031796255 H,0,-2.4835442849,-0.2347901591,1.8135501918 O,0,2.731538406,0.1867984379,0.5850691186 O,0,3.063314504,1.0502585633,-0.330259189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5271 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5357 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5216 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4284 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0963 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5247 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5143 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4484 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9585 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3013 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0278 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3663 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7812 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.217 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.7158 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6325 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.7999 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7376 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.3288 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7253 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0993 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.8586 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9722 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.445 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.9137 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6667 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7185 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.7331 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.0153 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.6542 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.0005 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9596 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.9315 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.0056 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.0987 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.8571 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.8071 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.8707 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.6423 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1538 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.3393 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.3749 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.5972 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7396 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.3091 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4071 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7547 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5159 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.3688 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.6592 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.2925 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.1246 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.1659 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.2141 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.9192 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.7903 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.2579 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -61.5682 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -176.2759 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 60.62 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 173.689 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 58.9814 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -64.1228 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 58.8139 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -55.8937 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -178.9979 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -58.7135 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.5794 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 61.0945 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 66.619 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.2469 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.573 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -176.5281 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 62.606 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -56.7202 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.0132 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -60.9029 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 179.7822 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 56.7616 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -61.8429 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 178.1862 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 178.5536 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 59.9491 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -60.0218 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -65.1346 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 176.2609 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 56.2901 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 52.177 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 176.1037 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -63.7128 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 175.3276 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -60.7457 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 59.4379 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -69.8646 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 54.0621 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 174.2457 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -70.495 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 168.5694 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 52.4039 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.357040 -1.948241 0.021420 2 6 0 -2.352223 -1.067415 -0.625420 3 1 0 -1.852255 -1.335229 -1.556374 4 1 0 -3.384052 -0.805396 -0.856185 5 6 0 -1.666522 0.108851 0.066074 6 6 0 -0.255223 -0.257083 0.548536 7 1 0 -0.347554 -1.068606 1.279893 8 1 0 0.140480 0.605745 1.086750 9 6 0 0.729378 -0.684118 -0.534516 10 1 0 0.830412 0.088276 -1.297825 11 1 0 0.379088 -1.586880 -1.039271 12 6 0 2.110411 -0.987364 0.007558 13 1 0 2.079517 -1.695418 0.835604 14 1 0 2.779095 -1.355228 -0.769266 15 6 0 -1.652933 1.332247 -0.838612 16 1 0 -1.138515 1.126114 -1.776246 17 1 0 -1.156000 2.165408 -0.342522 18 1 0 -2.675824 1.628785 -1.067491 19 8 0 -2.435988 0.502706 1.203180 20 1 0 -2.483544 -0.234790 1.813550 21 8 0 2.731538 0.186798 0.585069 22 8 0 3.063315 1.050259 -0.330259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092831 0.000000 3 H 1.766359 1.090123 0.000000 4 H 1.769474 1.089301 1.765613 0.000000 5 C 2.170353 1.527073 2.179954 2.153211 0.000000 6 C 2.748727 2.536182 2.853692 3.473249 1.535722 7 H 2.528942 2.765668 3.221742 3.721885 2.144630 8 H 3.727651 3.456090 3.837249 4.264815 2.133997 9 C 3.381279 3.106678 2.851835 4.127770 2.594195 10 H 4.005954 3.452089 3.047937 4.330751 2.845229 11 H 2.956695 2.810904 2.304260 3.847787 2.877814 12 C 4.569639 4.508012 4.274297 5.564916 3.933235 13 H 4.517727 4.708429 4.616289 5.788340 4.228519 14 H 5.230367 5.141397 4.697802 6.188235 4.754455 15 C 3.463671 2.508552 2.769538 2.750744 1.521624 16 H 3.764049 2.758452 2.572155 3.101560 2.169737 17 H 4.300820 3.458630 3.769969 3.748832 2.158011 18 H 3.752661 2.751298 3.114909 2.543909 2.147990 19 O 2.722118 2.411653 3.366583 2.617429 1.428358 20 H 2.482669 2.580520 3.600816 2.874716 1.959410 21 O 5.547046 5.374287 5.283323 6.360983 4.429263 22 O 6.204428 5.822346 5.599708 6.729679 4.838872 6 7 8 9 10 6 C 0.000000 7 H 1.096347 0.000000 8 H 1.091204 1.754689 0.000000 9 C 1.524730 2.144690 2.153846 0.000000 10 H 2.169546 3.061146 2.535741 1.090615 0.000000 11 H 2.166067 2.484983 3.063414 1.091998 1.754050 12 C 2.534204 2.768940 2.753775 1.514283 2.121184 13 H 2.757213 2.545773 3.019650 2.173208 3.048499 14 H 3.485630 3.749286 3.775249 2.169525 2.482024 15 C 2.530562 3.457770 2.729681 3.135859 2.815199 16 H 2.845708 3.844789 3.178578 2.882335 2.276548 17 H 2.733834 3.707379 2.481175 3.422180 3.028682 18 H 3.468048 4.266963 3.690384 4.150782 3.836655 19 O 2.400328 2.614663 2.581155 3.801011 4.134749 20 H 2.562454 2.354250 2.849604 4.004770 4.557119 21 O 3.019786 3.397003 2.672224 2.453694 2.677551 22 O 3.673434 4.326222 3.278486 2.914969 2.616762 11 12 13 14 15 11 H 0.000000 12 C 2.110154 0.000000 13 H 2.533455 1.089934 0.000000 14 H 2.426232 1.088999 1.783466 0.000000 15 C 3.562398 4.501039 5.089296 5.183648 0.000000 16 H 3.194775 4.266646 5.013834 4.745391 1.089162 17 H 4.113590 4.553237 5.173251 5.297355 1.089590 18 H 4.435515 5.559498 6.106175 6.224903 1.089324 19 O 4.161683 4.931487 5.035538 5.877036 2.338851 20 H 4.261620 4.993235 4.889922 5.968392 3.190530 21 O 3.364289 1.448439 2.007645 2.052884 4.750001 22 O 3.829134 2.274654 3.140992 2.461681 4.751940 16 17 18 19 20 16 H 0.000000 17 H 1.770876 0.000000 18 H 1.765880 1.767317 0.000000 19 O 3.308935 2.606173 2.545883 0.000000 20 H 4.067899 3.488835 3.436609 0.958496 0.000000 21 O 4.629842 4.459628 5.835225 5.213942 5.374383 22 O 4.444323 4.364210 5.815146 5.735292 6.083988 21 22 21 O 0.000000 22 O 1.301332 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.349677 -1.945816 0.001718 2 6 0 -2.340712 -1.060086 -0.638347 3 1 0 -1.837963 -1.321831 -1.569529 4 1 0 -3.371160 -0.794144 -0.870786 5 6 0 -1.655059 0.109419 0.064567 6 6 0 -0.246261 -0.263155 0.549256 7 1 0 -0.342899 -1.080046 1.274051 8 1 0 0.149297 0.594703 1.095462 9 6 0 0.741332 -0.683972 -0.533507 10 1 0 0.846706 0.094017 -1.290521 11 1 0 0.390984 -1.582114 -1.046398 12 6 0 2.119779 -0.994252 0.011163 13 1 0 2.084445 -1.708544 0.833655 14 1 0 2.790482 -1.357575 -0.766058 15 6 0 -1.635686 1.339659 -0.830683 16 1 0 -1.118335 1.139614 -1.768023 17 1 0 -1.138809 2.167960 -0.326465 18 1 0 -2.657132 1.640087 -1.060940 19 8 0 -2.427781 0.496192 1.201895 20 1 0 -2.479057 -0.245844 1.806434 21 8 0 2.741264 0.174156 0.599851 22 8 0 3.078113 1.043884 -0.307657 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0195372 0.7484120 0.7157047 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 487.9798221649 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 487.9649733151 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r055-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045327574 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13316736D+03 **** Warning!!: The largest beta MO coefficient is 0.13136940D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.70D+01 1.69D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.24D+00 6.39D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.29D-01 9.27D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.01D-03 9.66D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 9.49D-05 9.93D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D-06 9.33D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.96D-09 9.63D-06. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.94D-11 8.85D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.92D-13 6.32D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-14 7.41D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.09D-15 4.99D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.26D-15 4.41D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.01D-15 5.82D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 6.60D-15 7.89D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 2.86D-15 3.35D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 2.62D-15 4.48D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 2.01D-15 3.27D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 2.38D-15 4.27D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 5.88D-15 6.23D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 3.06D-15 4.77D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 1.99D-15 3.31D-09. 3 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 4.36D-15 3.45D-09. 3 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-14 6.82D-09. 3 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 2.77D-15 3.48D-09. 3 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 7.78D-15 4.62D-09. 2 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 1.79D-15 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 553 with 69 vectors. Isotropic polarizability for W= 0.000000 88.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37601 -19.32366 -19.25170 -10.35567 -10.35005 Alpha occ. eigenvalues -- -10.30255 -10.29065 -10.28020 -10.27262 -1.31048 Alpha occ. eigenvalues -- -1.13047 -0.99130 -0.91536 -0.86393 -0.79699 Alpha occ. eigenvalues -- -0.78888 -0.71608 -0.66469 -0.62597 -0.61361 Alpha occ. eigenvalues -- -0.59812 -0.58245 -0.55717 -0.54460 -0.52807 Alpha occ. eigenvalues -- -0.50622 -0.48542 -0.47741 -0.47395 -0.46056 Alpha occ. eigenvalues -- -0.44529 -0.43388 -0.43048 -0.40542 -0.37115 Alpha occ. eigenvalues -- -0.36889 -0.35932 Alpha virt. eigenvalues -- 0.02432 0.03412 0.03490 0.04283 0.05124 Alpha virt. eigenvalues -- 0.05323 0.05708 0.06006 0.06413 0.07537 Alpha virt. eigenvalues -- 0.07914 0.08360 0.08733 0.09956 0.10562 Alpha virt. eigenvalues -- 0.10811 0.11036 0.11614 0.11959 0.12507 Alpha virt. eigenvalues -- 0.12899 0.13401 0.13606 0.14222 0.14627 Alpha virt. eigenvalues -- 0.14714 0.15057 0.15513 0.15653 0.16219 Alpha virt. eigenvalues -- 0.17012 0.17421 0.17856 0.18678 0.19075 Alpha virt. eigenvalues -- 0.19374 0.19590 0.20128 0.20855 0.21754 Alpha virt. eigenvalues -- 0.22010 0.22766 0.22990 0.23601 0.24062 Alpha virt. eigenvalues -- 0.24640 0.25016 0.25561 0.25980 0.26596 Alpha virt. eigenvalues -- 0.26823 0.27270 0.27327 0.27940 0.28416 Alpha virt. eigenvalues -- 0.28896 0.29228 0.29515 0.30358 0.30900 Alpha virt. eigenvalues -- 0.31064 0.31605 0.32344 0.32518 0.33309 Alpha virt. eigenvalues -- 0.33627 0.33829 0.34292 0.34902 0.35514 Alpha virt. eigenvalues -- 0.36173 0.36706 0.36970 0.37286 0.37554 Alpha virt. eigenvalues -- 0.38055 0.38326 0.38700 0.39413 0.39755 Alpha virt. eigenvalues -- 0.40139 0.40656 0.41033 0.41780 0.41890 Alpha virt. eigenvalues -- 0.42722 0.43227 0.43448 0.43643 0.43790 Alpha virt. eigenvalues -- 0.44352 0.44542 0.45107 0.45691 0.46670 Alpha virt. eigenvalues -- 0.47051 0.47680 0.48550 0.48989 0.49078 Alpha virt. eigenvalues -- 0.49360 0.49724 0.50556 0.51331 0.51520 Alpha virt. eigenvalues -- 0.52021 0.52639 0.52751 0.53130 0.53454 Alpha virt. eigenvalues -- 0.53923 0.54448 0.54901 0.55891 0.56090 Alpha virt. eigenvalues -- 0.56730 0.57516 0.58071 0.58450 0.58640 Alpha virt. eigenvalues -- 0.59288 0.59766 0.60253 0.61012 0.61317 Alpha virt. eigenvalues -- 0.61828 0.62639 0.62895 0.63338 0.64437 Alpha virt. eigenvalues -- 0.65500 0.66551 0.67365 0.67840 0.68935 Alpha virt. eigenvalues -- 0.68989 0.69552 0.70129 0.70723 0.71154 Alpha virt. eigenvalues -- 0.72390 0.72957 0.73386 0.74022 0.74845 Alpha virt. eigenvalues -- 0.75606 0.75971 0.76366 0.77446 0.78357 Alpha virt. eigenvalues -- 0.78843 0.79155 0.79767 0.80155 0.81137 Alpha virt. eigenvalues -- 0.81483 0.81942 0.82141 0.83377 0.83860 Alpha virt. eigenvalues -- 0.84743 0.85195 0.85435 0.86316 0.86751 Alpha virt. eigenvalues -- 0.86878 0.87516 0.87775 0.88340 0.89095 Alpha virt. eigenvalues -- 0.89479 0.89792 0.90926 0.91243 0.92042 Alpha virt. eigenvalues -- 0.92579 0.93001 0.94451 0.94963 0.95249 Alpha virt. eigenvalues -- 0.95506 0.95624 0.96215 0.96797 0.97972 Alpha virt. eigenvalues -- 0.98292 0.99325 0.99673 1.00617 1.01043 Alpha virt. eigenvalues -- 1.02334 1.02421 1.03203 1.03953 1.04154 Alpha virt. eigenvalues -- 1.04506 1.05146 1.06059 1.06327 1.07221 Alpha virt. eigenvalues -- 1.07359 1.08416 1.08782 1.08973 1.09947 Alpha virt. eigenvalues -- 1.10175 1.10805 1.11360 1.12338 1.12943 Alpha virt. eigenvalues -- 1.13460 1.14635 1.15920 1.16668 1.17026 Alpha virt. eigenvalues -- 1.17479 1.18010 1.18841 1.19316 1.19530 Alpha virt. eigenvalues -- 1.20454 1.21228 1.22183 1.22709 1.23122 Alpha virt. eigenvalues -- 1.24039 1.24516 1.26084 1.26889 1.27242 Alpha virt. eigenvalues -- 1.27852 1.29083 1.29536 1.30317 1.31053 Alpha virt. eigenvalues -- 1.31739 1.32800 1.33066 1.34408 1.34711 Alpha virt. eigenvalues -- 1.35592 1.35898 1.37209 1.38420 1.39263 Alpha virt. eigenvalues -- 1.39439 1.40654 1.41308 1.41647 1.42255 Alpha virt. eigenvalues -- 1.43208 1.43694 1.44089 1.45931 1.46252 Alpha virt. eigenvalues -- 1.46785 1.47390 1.48409 1.49106 1.50177 Alpha virt. eigenvalues -- 1.50381 1.51125 1.51390 1.52160 1.53442 Alpha virt. eigenvalues -- 1.54005 1.55015 1.55451 1.55912 1.56168 Alpha virt. eigenvalues -- 1.56248 1.56889 1.57931 1.58988 1.60189 Alpha virt. eigenvalues -- 1.60523 1.61401 1.62372 1.62827 1.62848 Alpha virt. eigenvalues -- 1.63930 1.64075 1.64763 1.65373 1.66122 Alpha virt. eigenvalues -- 1.66712 1.67489 1.67539 1.68729 1.69558 Alpha virt. eigenvalues -- 1.70208 1.70918 1.71601 1.72285 1.73369 Alpha virt. eigenvalues -- 1.74144 1.74633 1.75033 1.75911 1.76460 Alpha virt. eigenvalues -- 1.76702 1.77458 1.78679 1.79759 1.80885 Alpha virt. eigenvalues -- 1.81596 1.82460 1.82959 1.83381 1.84035 Alpha virt. eigenvalues -- 1.84805 1.86423 1.86763 1.88167 1.88670 Alpha virt. eigenvalues -- 1.89984 1.91256 1.92096 1.92698 1.93435 Alpha virt. eigenvalues -- 1.93736 1.94527 1.95483 1.95604 1.96910 Alpha virt. eigenvalues -- 1.98123 1.99032 2.00176 2.00860 2.01458 Alpha virt. eigenvalues -- 2.02670 2.02909 2.03811 2.05390 2.05425 Alpha virt. eigenvalues -- 2.06477 2.06816 2.08591 2.09355 2.10391 Alpha virt. eigenvalues -- 2.10398 2.11665 2.13013 2.14544 2.15915 Alpha virt. eigenvalues -- 2.16353 2.17560 2.18024 2.18837 2.19643 Alpha virt. eigenvalues -- 2.20054 2.20599 2.21236 2.22227 2.22418 Alpha virt. eigenvalues -- 2.24418 2.26321 2.26732 2.27312 2.28896 Alpha virt. eigenvalues -- 2.29343 2.30580 2.31038 2.32466 2.35155 Alpha virt. eigenvalues -- 2.35266 2.36009 2.37284 2.39258 2.40350 Alpha virt. eigenvalues -- 2.40770 2.41979 2.42411 2.45020 2.46151 Alpha virt. eigenvalues -- 2.46642 2.47698 2.49719 2.50993 2.51817 Alpha virt. eigenvalues -- 2.54633 2.55206 2.57930 2.58422 2.60297 Alpha virt. eigenvalues -- 2.62460 2.63667 2.65799 2.67265 2.68821 Alpha virt. eigenvalues -- 2.70002 2.71139 2.74469 2.75813 2.77088 Alpha virt. eigenvalues -- 2.79992 2.81461 2.83721 2.85799 2.88135 Alpha virt. eigenvalues -- 2.90619 2.91354 2.93224 2.95731 2.97262 Alpha virt. eigenvalues -- 2.97935 2.98834 3.01953 3.02647 3.05427 Alpha virt. eigenvalues -- 3.08470 3.10757 3.11220 3.14398 3.16999 Alpha virt. eigenvalues -- 3.21072 3.23636 3.27290 3.28321 3.30394 Alpha virt. eigenvalues -- 3.31181 3.32195 3.34018 3.34094 3.35465 Alpha virt. eigenvalues -- 3.37300 3.37845 3.40498 3.41456 3.43236 Alpha virt. eigenvalues -- 3.44666 3.46222 3.47705 3.48766 3.49366 Alpha virt. eigenvalues -- 3.50406 3.51254 3.52085 3.52662 3.53776 Alpha virt. eigenvalues -- 3.55164 3.55675 3.56716 3.58188 3.59858 Alpha virt. eigenvalues -- 3.60334 3.60673 3.61509 3.62378 3.63445 Alpha virt. eigenvalues -- 3.65046 3.67510 3.67659 3.69338 3.69857 Alpha virt. eigenvalues -- 3.70691 3.71536 3.72100 3.73597 3.75837 Alpha virt. eigenvalues -- 3.76160 3.77033 3.78010 3.78396 3.79622 Alpha virt. eigenvalues -- 3.80370 3.81362 3.82398 3.83897 3.84916 Alpha virt. eigenvalues -- 3.85977 3.86596 3.89437 3.89699 3.90687 Alpha virt. eigenvalues -- 3.91669 3.92692 3.93238 3.95031 3.96939 Alpha virt. eigenvalues -- 3.97938 3.98455 3.99339 4.00540 4.01088 Alpha virt. eigenvalues -- 4.03187 4.04449 4.05812 4.06951 4.08034 Alpha virt. eigenvalues -- 4.09486 4.10413 4.11930 4.13413 4.13855 Alpha virt. eigenvalues -- 4.14641 4.15640 4.16497 4.18353 4.20336 Alpha virt. eigenvalues -- 4.22094 4.23167 4.24184 4.26137 4.26937 Alpha virt. eigenvalues -- 4.27431 4.28904 4.29890 4.30505 4.31784 Alpha virt. eigenvalues -- 4.33896 4.34803 4.38005 4.39391 4.40283 Alpha virt. eigenvalues -- 4.42838 4.43830 4.45267 4.45887 4.46829 Alpha virt. eigenvalues -- 4.49135 4.49884 4.51118 4.52696 4.53512 Alpha virt. eigenvalues -- 4.55339 4.56150 4.57522 4.59589 4.60109 Alpha virt. eigenvalues -- 4.63729 4.64006 4.64900 4.66003 4.66303 Alpha virt. eigenvalues -- 4.67187 4.67882 4.69082 4.71162 4.72813 Alpha virt. eigenvalues -- 4.74096 4.74510 4.77370 4.78460 4.79267 Alpha virt. eigenvalues -- 4.81782 4.84416 4.84785 4.86768 4.88347 Alpha virt. eigenvalues -- 4.89524 4.91238 4.91957 4.92762 4.96720 Alpha virt. eigenvalues -- 4.98750 4.99844 5.00388 5.01456 5.02310 Alpha virt. eigenvalues -- 5.04420 5.05923 5.06796 5.07485 5.10055 Alpha virt. eigenvalues -- 5.12040 5.12693 5.14844 5.15615 5.17132 Alpha virt. eigenvalues -- 5.17954 5.19633 5.20486 5.21724 5.24043 Alpha virt. eigenvalues -- 5.25369 5.27410 5.28461 5.30271 5.31886 Alpha virt. eigenvalues -- 5.33650 5.34650 5.35994 5.36484 5.37257 Alpha virt. eigenvalues -- 5.39120 5.40432 5.41912 5.43473 5.44859 Alpha virt. eigenvalues -- 5.47149 5.49171 5.51296 5.52197 5.54526 Alpha virt. eigenvalues -- 5.55456 5.59413 5.62248 5.62773 5.63389 Alpha virt. eigenvalues -- 5.66750 5.68678 5.72552 5.73656 5.80696 Alpha virt. eigenvalues -- 5.82705 5.84658 5.87151 5.88941 5.90077 Alpha virt. eigenvalues -- 5.91388 5.92560 5.93471 5.95436 5.98113 Alpha virt. eigenvalues -- 5.99845 6.01466 6.06087 6.08030 6.12291 Alpha virt. eigenvalues -- 6.14761 6.16945 6.17633 6.20476 6.24768 Alpha virt. eigenvalues -- 6.25356 6.32910 6.38810 6.41706 6.47055 Alpha virt. eigenvalues -- 6.48160 6.54139 6.59173 6.59521 6.62362 Alpha virt. eigenvalues -- 6.64383 6.65538 6.67028 6.67615 6.68722 Alpha virt. eigenvalues -- 6.71161 6.72110 6.76274 6.77530 6.80139 Alpha virt. eigenvalues -- 6.80738 6.87556 6.92334 6.96790 7.05997 Alpha virt. eigenvalues -- 7.07157 7.12546 7.16129 7.18917 7.23766 Alpha virt. eigenvalues -- 7.24831 7.26136 7.33555 7.35790 7.43442 Alpha virt. eigenvalues -- 7.55348 7.64828 7.75966 7.92669 7.95903 Alpha virt. eigenvalues -- 8.23846 8.33060 13.25360 14.84365 16.64714 Alpha virt. eigenvalues -- 17.36240 17.57321 17.81579 18.15053 18.33048 Alpha virt. eigenvalues -- 19.54205 Beta occ. eigenvalues -- -19.36717 -19.30683 -19.25169 -10.35602 -10.35005 Beta occ. eigenvalues -- -10.30227 -10.29066 -10.28020 -10.27262 -1.28218 Beta occ. eigenvalues -- -1.13047 -0.96347 -0.91031 -0.85776 -0.79694 Beta occ. eigenvalues -- -0.78393 -0.70975 -0.66372 -0.60968 -0.60634 Beta occ. eigenvalues -- -0.58739 -0.55900 -0.54960 -0.53880 -0.52215 Beta occ. eigenvalues -- -0.49838 -0.47736 -0.47318 -0.45969 -0.45290 Beta occ. eigenvalues -- -0.44457 -0.43303 -0.42965 -0.40366 -0.36161 Beta occ. eigenvalues -- -0.35149 Beta virt. eigenvalues -- -0.03403 0.02464 0.03445 0.03522 0.04304 Beta virt. eigenvalues -- 0.05138 0.05398 0.05724 0.06014 0.06437 Beta virt. eigenvalues -- 0.07591 0.07953 0.08366 0.08750 0.09959 Beta virt. eigenvalues -- 0.10576 0.10911 0.11105 0.11638 0.11990 Beta virt. eigenvalues -- 0.12510 0.12942 0.13432 0.13628 0.14237 Beta virt. eigenvalues -- 0.14703 0.14779 0.15112 0.15607 0.15873 Beta virt. eigenvalues -- 0.16340 0.17105 0.17421 0.17898 0.18699 Beta virt. eigenvalues -- 0.19157 0.19395 0.19690 0.20349 0.20918 Beta virt. eigenvalues -- 0.21861 0.22132 0.22853 0.23256 0.23652 Beta virt. eigenvalues -- 0.24182 0.24722 0.25348 0.25645 0.26019 Beta virt. eigenvalues -- 0.26719 0.26928 0.27328 0.27484 0.28143 Beta virt. eigenvalues -- 0.28534 0.29024 0.29325 0.29643 0.30382 Beta virt. eigenvalues -- 0.30931 0.31106 0.31720 0.32402 0.32577 Beta virt. eigenvalues -- 0.33328 0.33657 0.33907 0.34302 0.34918 Beta virt. eigenvalues -- 0.35559 0.36214 0.36739 0.37009 0.37328 Beta virt. eigenvalues -- 0.37568 0.38071 0.38359 0.38732 0.39465 Beta virt. eigenvalues -- 0.39769 0.40156 0.40666 0.41079 0.41801 Beta virt. eigenvalues -- 0.41952 0.42773 0.43268 0.43477 0.43697 Beta virt. eigenvalues -- 0.43801 0.44366 0.44549 0.45172 0.45718 Beta virt. eigenvalues -- 0.46707 0.47077 0.47727 0.48599 0.49003 Beta virt. eigenvalues -- 0.49112 0.49380 0.49737 0.50577 0.51349 Beta virt. eigenvalues -- 0.51561 0.52058 0.52646 0.52782 0.53151 Beta virt. eigenvalues -- 0.53468 0.54000 0.54529 0.54909 0.55908 Beta virt. eigenvalues -- 0.56143 0.56755 0.57533 0.58104 0.58492 Beta virt. eigenvalues -- 0.58696 0.59326 0.59851 0.60303 0.61042 Beta virt. eigenvalues -- 0.61341 0.61887 0.62713 0.62918 0.63414 Beta virt. eigenvalues -- 0.64476 0.65519 0.66574 0.67375 0.67895 Beta virt. eigenvalues -- 0.68994 0.69147 0.69559 0.70214 0.70765 Beta virt. eigenvalues -- 0.71167 0.72470 0.72987 0.73397 0.74216 Beta virt. eigenvalues -- 0.74942 0.75661 0.76025 0.76502 0.77567 Beta virt. eigenvalues -- 0.78419 0.79061 0.79224 0.79804 0.80272 Beta virt. eigenvalues -- 0.81248 0.81530 0.82080 0.82229 0.83451 Beta virt. eigenvalues -- 0.83901 0.84797 0.85222 0.85490 0.86391 Beta virt. eigenvalues -- 0.86830 0.86941 0.87607 0.87889 0.88441 Beta virt. eigenvalues -- 0.89222 0.89496 0.89852 0.90967 0.91328 Beta virt. eigenvalues -- 0.92147 0.92610 0.93062 0.94578 0.95005 Beta virt. eigenvalues -- 0.95323 0.95585 0.95745 0.96318 0.96925 Beta virt. eigenvalues -- 0.98095 0.98430 0.99411 0.99731 1.00650 Beta virt. eigenvalues -- 1.01153 1.02426 1.02506 1.03357 1.03974 Beta virt. eigenvalues -- 1.04196 1.04620 1.05173 1.06152 1.06401 Beta virt. eigenvalues -- 1.07306 1.07395 1.08433 1.08849 1.09053 Beta virt. eigenvalues -- 1.10060 1.10242 1.10852 1.11381 1.12374 Beta virt. eigenvalues -- 1.12968 1.13529 1.14666 1.15962 1.16686 Beta virt. eigenvalues -- 1.17046 1.17490 1.18054 1.18921 1.19317 Beta virt. eigenvalues -- 1.19558 1.20496 1.21351 1.22223 1.22759 Beta virt. eigenvalues -- 1.23136 1.24119 1.24609 1.26133 1.26948 Beta virt. eigenvalues -- 1.27280 1.27871 1.29128 1.29565 1.30371 Beta virt. eigenvalues -- 1.31100 1.31779 1.32816 1.33125 1.34511 Beta virt. eigenvalues -- 1.34741 1.35616 1.36013 1.37323 1.38465 Beta virt. eigenvalues -- 1.39303 1.39543 1.40696 1.41486 1.41674 Beta virt. eigenvalues -- 1.42290 1.43244 1.43763 1.44174 1.45950 Beta virt. eigenvalues -- 1.46255 1.46851 1.47454 1.48533 1.49141 Beta virt. eigenvalues -- 1.50236 1.50476 1.51141 1.51520 1.52240 Beta virt. eigenvalues -- 1.53533 1.54033 1.55069 1.55477 1.55984 Beta virt. eigenvalues -- 1.56272 1.56319 1.56986 1.57957 1.59073 Beta virt. eigenvalues -- 1.60238 1.60596 1.61456 1.62386 1.62848 Beta virt. eigenvalues -- 1.62932 1.63968 1.64117 1.64857 1.65449 Beta virt. eigenvalues -- 1.66177 1.66749 1.67561 1.67611 1.68790 Beta virt. eigenvalues -- 1.69632 1.70247 1.70962 1.71655 1.72326 Beta virt. eigenvalues -- 1.73403 1.74351 1.74681 1.75193 1.75976 Beta virt. eigenvalues -- 1.76499 1.76776 1.77513 1.78707 1.79819 Beta virt. eigenvalues -- 1.80939 1.81754 1.82513 1.83012 1.83441 Beta virt. eigenvalues -- 1.84117 1.84994 1.86461 1.86844 1.88266 Beta virt. eigenvalues -- 1.88744 1.90028 1.91371 1.92206 1.92860 Beta virt. eigenvalues -- 1.93497 1.93858 1.94583 1.95538 1.95761 Beta virt. eigenvalues -- 1.97043 1.98415 1.99313 2.00237 2.00994 Beta virt. eigenvalues -- 2.01502 2.02793 2.03321 2.03949 2.05539 Beta virt. eigenvalues -- 2.05599 2.06715 2.06964 2.08808 2.09444 Beta virt. eigenvalues -- 2.10511 2.10780 2.11935 2.13199 2.14679 Beta virt. eigenvalues -- 2.16221 2.16754 2.17906 2.18368 2.19171 Beta virt. eigenvalues -- 2.19754 2.20514 2.21011 2.21511 2.22470 Beta virt. eigenvalues -- 2.22751 2.24571 2.26613 2.27472 2.27889 Beta virt. eigenvalues -- 2.29267 2.29545 2.31016 2.31228 2.32862 Beta virt. eigenvalues -- 2.35280 2.35407 2.36137 2.37587 2.39497 Beta virt. eigenvalues -- 2.40694 2.41261 2.42070 2.42491 2.45211 Beta virt. eigenvalues -- 2.46258 2.47192 2.47837 2.49798 2.51275 Beta virt. eigenvalues -- 2.52012 2.54797 2.55485 2.58139 2.58786 Beta virt. eigenvalues -- 2.60403 2.62590 2.63799 2.66237 2.67637 Beta virt. eigenvalues -- 2.69014 2.70217 2.71322 2.74714 2.76180 Beta virt. eigenvalues -- 2.77343 2.80054 2.81561 2.84145 2.85910 Beta virt. eigenvalues -- 2.88216 2.91186 2.91903 2.93423 2.95892 Beta virt. eigenvalues -- 2.97633 2.98330 2.99012 3.02071 3.02760 Beta virt. eigenvalues -- 3.05495 3.08501 3.10815 3.11390 3.14832 Beta virt. eigenvalues -- 3.17102 3.22099 3.23678 3.27457 3.28637 Beta virt. eigenvalues -- 3.30519 3.31258 3.32275 3.34136 3.34691 Beta virt. eigenvalues -- 3.35648 3.37452 3.37960 3.40657 3.41593 Beta virt. eigenvalues -- 3.43294 3.44850 3.46294 3.47786 3.48806 Beta virt. eigenvalues -- 3.49453 3.50422 3.51337 3.52168 3.52725 Beta virt. eigenvalues -- 3.53878 3.55314 3.55700 3.56764 3.58225 Beta virt. eigenvalues -- 3.59918 3.60395 3.60727 3.61524 3.62432 Beta virt. eigenvalues -- 3.63464 3.65101 3.67573 3.67686 3.69380 Beta virt. eigenvalues -- 3.69891 3.70726 3.71575 3.72129 3.73645 Beta virt. eigenvalues -- 3.75868 3.76176 3.77061 3.78039 3.78455 Beta virt. eigenvalues -- 3.79658 3.80448 3.81419 3.82438 3.83912 Beta virt. eigenvalues -- 3.84972 3.86037 3.86646 3.89480 3.89771 Beta virt. eigenvalues -- 3.90724 3.91699 3.92739 3.93347 3.95104 Beta virt. eigenvalues -- 3.96978 3.98043 3.98490 3.99401 4.00600 Beta virt. eigenvalues -- 4.01367 4.03198 4.04486 4.05919 4.06973 Beta virt. eigenvalues -- 4.08176 4.09581 4.10449 4.12019 4.13550 Beta virt. eigenvalues -- 4.14172 4.14693 4.15772 4.16632 4.18412 Beta virt. eigenvalues -- 4.20498 4.22148 4.23515 4.24356 4.26219 Beta virt. eigenvalues -- 4.27001 4.27469 4.28952 4.29978 4.30799 Beta virt. eigenvalues -- 4.32024 4.34026 4.35160 4.38842 4.39616 Beta virt. eigenvalues -- 4.40755 4.42872 4.44068 4.45474 4.45969 Beta virt. eigenvalues -- 4.47302 4.49471 4.50102 4.51402 4.52925 Beta virt. eigenvalues -- 4.53550 4.55562 4.56372 4.57637 4.59700 Beta virt. eigenvalues -- 4.60326 4.63827 4.64085 4.65107 4.66336 Beta virt. eigenvalues -- 4.66570 4.67329 4.67938 4.69346 4.71706 Beta virt. eigenvalues -- 4.72975 4.74269 4.74746 4.77430 4.78962 Beta virt. eigenvalues -- 4.79350 4.81855 4.84452 4.85329 4.86927 Beta virt. eigenvalues -- 4.88397 4.89613 4.91305 4.91975 4.92810 Beta virt. eigenvalues -- 4.96800 4.98836 5.00025 5.00545 5.01516 Beta virt. eigenvalues -- 5.02331 5.04498 5.06005 5.06889 5.07630 Beta virt. eigenvalues -- 5.10093 5.12076 5.12732 5.14901 5.15655 Beta virt. eigenvalues -- 5.17141 5.18080 5.19674 5.20496 5.21752 Beta virt. eigenvalues -- 5.24084 5.25511 5.27440 5.28530 5.30313 Beta virt. eigenvalues -- 5.31925 5.33667 5.34672 5.36031 5.36505 Beta virt. eigenvalues -- 5.37285 5.39194 5.40490 5.41966 5.43510 Beta virt. eigenvalues -- 5.44883 5.47178 5.49205 5.51363 5.52218 Beta virt. eigenvalues -- 5.54570 5.55515 5.59479 5.62270 5.62790 Beta virt. eigenvalues -- 5.63416 5.67155 5.68768 5.72829 5.73862 Beta virt. eigenvalues -- 5.80897 5.82767 5.84996 5.87582 5.89100 Beta virt. eigenvalues -- 5.90278 5.92016 5.92857 5.94248 5.96339 Beta virt. eigenvalues -- 5.98148 6.00168 6.01510 6.07109 6.08099 Beta virt. eigenvalues -- 6.12372 6.14947 6.17443 6.18361 6.23397 Beta virt. eigenvalues -- 6.26362 6.29122 6.34144 6.39330 6.43558 Beta virt. eigenvalues -- 6.47907 6.50145 6.55270 6.59565 6.60931 Beta virt. eigenvalues -- 6.62935 6.64648 6.66537 6.67809 6.68242 Beta virt. eigenvalues -- 6.69083 6.71974 6.72314 6.79410 6.80159 Beta virt. eigenvalues -- 6.82754 6.83956 6.89010 6.96008 6.99796 Beta virt. eigenvalues -- 7.06028 7.07173 7.16582 7.18079 7.18996 Beta virt. eigenvalues -- 7.24770 7.25316 7.28576 7.35020 7.35822 Beta virt. eigenvalues -- 7.46545 7.55356 7.64837 7.76969 7.93955 Beta virt. eigenvalues -- 7.95921 8.24883 8.33068 13.28266 14.85757 Beta virt. eigenvalues -- 16.64716 17.36242 17.57333 17.81578 18.15053 Beta virt. eigenvalues -- 18.33053 19.54209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393497 0.413889 -0.009462 -0.001210 -0.061238 -0.031443 2 C 0.413889 6.480246 0.338519 0.506924 -0.220968 -0.077619 3 H -0.009462 0.338519 0.364499 -0.011329 0.007147 -0.012119 4 H -0.001210 0.506924 -0.011329 0.429387 -0.077823 -0.000573 5 C -0.061238 -0.220968 0.007147 -0.077823 6.219838 -0.107549 6 C -0.031443 -0.077619 -0.012119 -0.000573 -0.107549 6.063331 7 H -0.035421 -0.030318 0.017218 -0.005885 -0.346393 0.433995 8 H -0.001970 -0.004531 0.004583 0.001235 -0.118086 0.408718 9 C 0.006714 -0.008974 0.010641 0.003376 0.149097 -0.057009 10 H 0.002065 0.008787 0.003448 -0.000037 -0.057342 0.015715 11 H 0.000929 -0.013937 -0.031966 0.004791 0.095318 -0.072412 12 C -0.001581 -0.001637 0.001447 0.000370 -0.067499 0.063061 13 H 0.000573 0.000983 0.000090 0.000071 -0.000788 -0.014521 14 H -0.000421 0.000990 0.000257 -0.000011 -0.004488 0.011524 15 C 0.013635 0.017207 -0.016904 -0.034281 -0.569477 -0.070781 16 H -0.004594 -0.027122 0.006771 -0.003326 -0.069127 0.014786 17 H 0.001637 0.023989 -0.001721 -0.000265 -0.047038 -0.051940 18 H 0.001663 -0.024010 -0.002552 -0.013154 -0.127250 0.019374 19 O 0.008913 0.038621 -0.002332 0.006686 -0.777055 0.124551 20 H 0.008915 0.012397 -0.003629 0.013355 0.068543 0.001318 21 O 0.000387 -0.000147 -0.000310 -0.000063 0.023762 -0.003536 22 O -0.000073 -0.003078 -0.000585 -0.000045 0.010805 -0.003288 7 8 9 10 11 12 1 H -0.035421 -0.001970 0.006714 0.002065 0.000929 -0.001581 2 C -0.030318 -0.004531 -0.008974 0.008787 -0.013937 -0.001637 3 H 0.017218 0.004583 0.010641 0.003448 -0.031966 0.001447 4 H -0.005885 0.001235 0.003376 -0.000037 0.004791 0.000370 5 C -0.346393 -0.118086 0.149097 -0.057342 0.095318 -0.067499 6 C 0.433995 0.408718 -0.057009 0.015715 -0.072412 0.063061 7 H 0.734553 0.012448 -0.061596 0.021924 -0.089437 0.025484 8 H 0.012448 0.540052 -0.041750 -0.003067 0.013803 -0.030460 9 C -0.061596 -0.041750 5.915736 0.361114 0.435020 -0.261969 10 H 0.021924 -0.003067 0.361114 0.498375 -0.094662 0.039817 11 H -0.089437 0.013803 0.435020 -0.094662 0.753539 -0.174048 12 C 0.025484 -0.030460 -0.261969 0.039817 -0.174048 6.057480 13 H -0.023461 -0.014462 -0.038200 -0.001182 -0.011689 0.378906 14 H 0.011666 0.002652 -0.042619 -0.015376 -0.024347 0.379148 15 C 0.034991 -0.055050 -0.011906 0.006356 -0.004124 -0.011312 16 H 0.007342 0.003977 -0.008216 -0.007122 -0.007750 0.002855 17 H 0.001941 -0.018654 0.009034 -0.003861 0.003566 0.001880 18 H 0.004068 -0.008390 0.000319 0.002641 -0.005158 0.000689 19 O 0.074512 0.014961 -0.004793 0.003584 -0.002996 0.002296 20 H -0.036954 0.020075 -0.005585 0.000253 0.003093 -0.000905 21 O -0.023362 -0.029837 0.010052 -0.003519 0.006864 -0.060800 22 O -0.006032 0.007805 -0.012132 -0.031647 0.028225 -0.061784 13 14 15 16 17 18 1 H 0.000573 -0.000421 0.013635 -0.004594 0.001637 0.001663 2 C 0.000983 0.000990 0.017207 -0.027122 0.023989 -0.024010 3 H 0.000090 0.000257 -0.016904 0.006771 -0.001721 -0.002552 4 H 0.000071 -0.000011 -0.034281 -0.003326 -0.000265 -0.013154 5 C -0.000788 -0.004488 -0.569477 -0.069127 -0.047038 -0.127250 6 C -0.014521 0.011524 -0.070781 0.014786 -0.051940 0.019374 7 H -0.023461 0.011666 0.034991 0.007342 0.001941 0.004068 8 H -0.014462 0.002652 -0.055050 0.003977 -0.018654 -0.008390 9 C -0.038200 -0.042619 -0.011906 -0.008216 0.009034 0.000319 10 H -0.001182 -0.015376 0.006356 -0.007122 -0.003861 0.002641 11 H -0.011689 -0.024347 -0.004124 -0.007750 0.003566 -0.005158 12 C 0.378906 0.379148 -0.011312 0.002855 0.001880 0.000689 13 H 0.451020 -0.052308 -0.001808 0.000456 0.000122 0.000023 14 H -0.052308 0.463274 0.001565 0.000587 0.000416 0.000086 15 C -0.001808 0.001565 6.644945 0.357221 0.441097 0.491395 16 H 0.000456 0.000587 0.357221 0.351537 -0.000893 -0.002446 17 H 0.000122 0.000416 0.441097 -0.000893 0.409046 -0.012046 18 H 0.000023 0.000086 0.491395 -0.002446 -0.012046 0.451818 19 O -0.000464 0.000439 0.064748 0.006914 0.027160 0.028918 20 H -0.000677 -0.000133 -0.049397 -0.000808 -0.008846 -0.006836 21 O 0.085621 -0.072127 -0.002122 -0.000949 -0.001731 0.000100 22 O 0.000676 0.020432 0.000868 0.000038 0.001414 -0.000731 19 20 21 22 1 H 0.008913 0.008915 0.000387 -0.000073 2 C 0.038621 0.012397 -0.000147 -0.003078 3 H -0.002332 -0.003629 -0.000310 -0.000585 4 H 0.006686 0.013355 -0.000063 -0.000045 5 C -0.777055 0.068543 0.023762 0.010805 6 C 0.124551 0.001318 -0.003536 -0.003288 7 H 0.074512 -0.036954 -0.023362 -0.006032 8 H 0.014961 0.020075 -0.029837 0.007805 9 C -0.004793 -0.005585 0.010052 -0.012132 10 H 0.003584 0.000253 -0.003519 -0.031647 11 H -0.002996 0.003093 0.006864 0.028225 12 C 0.002296 -0.000905 -0.060800 -0.061784 13 H -0.000464 -0.000677 0.085621 0.000676 14 H 0.000439 -0.000133 -0.072127 0.020432 15 C 0.064748 -0.049397 -0.002122 0.000868 16 H 0.006914 -0.000808 -0.000949 0.000038 17 H 0.027160 -0.008846 -0.001731 0.001414 18 H 0.028918 -0.006836 0.000100 -0.000731 19 O 9.172599 0.140711 -0.002298 -0.000471 20 H 0.140711 0.700532 0.000731 0.000147 21 O -0.002298 0.000731 8.555183 -0.296277 22 O -0.000471 0.000147 -0.296277 8.695086 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.011661 -0.002381 -0.000617 -0.006343 -0.004392 0.003288 2 C -0.002381 0.000371 -0.000234 0.000060 0.003537 0.000978 3 H -0.000617 -0.000234 0.000582 0.000852 -0.000599 0.000930 4 H -0.006343 0.000060 0.000852 0.006476 0.000983 -0.002435 5 C -0.004392 0.003537 -0.000599 0.000983 0.003761 -0.014255 6 C 0.003288 0.000978 0.000930 -0.002435 -0.014255 0.018048 7 H 0.003127 -0.000811 -0.000356 -0.000871 0.005173 0.006122 8 H -0.000365 0.000645 0.000232 0.000095 -0.000128 -0.001184 9 C 0.004107 -0.000096 0.000711 -0.000632 0.000638 -0.003413 10 H 0.001471 0.000040 0.000136 -0.000535 -0.005243 0.013613 11 H -0.008449 -0.000653 -0.001554 0.002330 0.007246 -0.026135 12 C -0.000269 0.000236 0.000153 0.000239 -0.001627 0.006603 13 H -0.000020 0.000218 0.000032 0.000061 -0.000266 0.001041 14 H -0.000089 -0.000149 0.000016 0.000024 0.000777 -0.001321 15 C 0.000262 -0.000033 -0.000231 0.000773 -0.002713 0.001729 16 H -0.000453 0.000571 0.000188 0.001100 0.003037 -0.001611 17 H -0.000658 0.001316 -0.000007 0.000935 0.013406 -0.009686 18 H 0.002325 -0.003656 -0.000253 -0.004371 -0.010260 0.010892 19 O -0.001248 -0.000374 0.000114 0.000872 0.003418 -0.001555 20 H -0.000728 0.000100 -0.000014 0.000266 0.000133 -0.001572 21 O 0.000114 0.000742 0.000002 0.000007 -0.004035 0.001308 22 O -0.000020 0.000013 0.000057 -0.000007 0.000586 0.000879 7 8 9 10 11 12 1 H 0.003127 -0.000365 0.004107 0.001471 -0.008449 -0.000269 2 C -0.000811 0.000645 -0.000096 0.000040 -0.000653 0.000236 3 H -0.000356 0.000232 0.000711 0.000136 -0.001554 0.000153 4 H -0.000871 0.000095 -0.000632 -0.000535 0.002330 0.000239 5 C 0.005173 -0.000128 0.000638 -0.005243 0.007246 -0.001627 6 C 0.006122 -0.001184 -0.003413 0.013613 -0.026135 0.006603 7 H -0.009929 0.000423 -0.000407 0.002285 -0.000034 -0.000769 8 H 0.000423 -0.003356 0.001453 -0.002882 0.001440 0.003435 9 C -0.000407 0.001453 0.068831 -0.002879 -0.029660 -0.015974 10 H 0.002285 -0.002882 -0.002879 0.037962 -0.050994 0.002516 11 H -0.000034 0.001440 -0.029660 -0.050994 0.116012 -0.015050 12 C -0.000769 0.003435 -0.015974 0.002516 -0.015050 -0.024546 13 H -0.002636 0.002254 -0.002826 0.002065 -0.005295 0.010899 14 H -0.001095 -0.000020 0.000133 0.002582 -0.000208 0.013525 15 C -0.002120 0.000453 -0.000628 -0.000740 0.005202 -0.001562 16 H -0.000498 0.000337 0.000673 0.001309 -0.000284 0.000055 17 H -0.001167 0.001104 0.000490 -0.003462 0.003058 0.000940 18 H 0.000687 -0.000198 -0.000927 0.001968 -0.002341 -0.000692 19 O -0.001437 0.000772 -0.000100 -0.000523 0.001387 0.000027 20 H 0.001080 -0.000197 0.000108 -0.000141 0.000193 -0.000063 21 O 0.002994 -0.004727 0.004892 0.010151 -0.007504 -0.004573 22 O 0.000177 0.001214 0.002648 -0.013605 0.004790 0.009732 13 14 15 16 17 18 1 H -0.000020 -0.000089 0.000262 -0.000453 -0.000658 0.002325 2 C 0.000218 -0.000149 -0.000033 0.000571 0.001316 -0.003656 3 H 0.000032 0.000016 -0.000231 0.000188 -0.000007 -0.000253 4 H 0.000061 0.000024 0.000773 0.001100 0.000935 -0.004371 5 C -0.000266 0.000777 -0.002713 0.003037 0.013406 -0.010260 6 C 0.001041 -0.001321 0.001729 -0.001611 -0.009686 0.010892 7 H -0.002636 -0.001095 -0.002120 -0.000498 -0.001167 0.000687 8 H 0.002254 -0.000020 0.000453 0.000337 0.001104 -0.000198 9 C -0.002826 0.000133 -0.000628 0.000673 0.000490 -0.000927 10 H 0.002065 0.002582 -0.000740 0.001309 -0.003462 0.001968 11 H -0.005295 -0.000208 0.005202 -0.000284 0.003058 -0.002341 12 C 0.010899 0.013525 -0.001562 0.000055 0.000940 -0.000692 13 H 0.001519 -0.000216 -0.000652 -0.000069 0.000065 -0.000117 14 H -0.000216 -0.005852 -0.000469 -0.000104 0.000060 -0.000090 15 C -0.000652 -0.000469 0.013982 -0.000143 -0.007692 -0.005149 16 H -0.000069 -0.000104 -0.000143 0.002011 0.002975 -0.008798 17 H 0.000065 0.000060 -0.007692 0.002975 0.015941 -0.019528 18 H -0.000117 -0.000090 -0.005149 -0.008798 -0.019528 0.042625 19 O -0.000106 0.000005 -0.000831 -0.000060 0.000604 -0.001762 20 H 0.000032 0.000030 0.000620 0.000165 0.000374 -0.000286 21 O -0.003911 -0.005694 0.000371 0.000396 -0.001007 0.000454 22 O 0.001996 -0.003814 0.001696 -0.000529 0.001767 -0.000482 19 20 21 22 1 H -0.001248 -0.000728 0.000114 -0.000020 2 C -0.000374 0.000100 0.000742 0.000013 3 H 0.000114 -0.000014 0.000002 0.000057 4 H 0.000872 0.000266 0.000007 -0.000007 5 C 0.003418 0.000133 -0.004035 0.000586 6 C -0.001555 -0.001572 0.001308 0.000879 7 H -0.001437 0.001080 0.002994 0.000177 8 H 0.000772 -0.000197 -0.004727 0.001214 9 C -0.000100 0.000108 0.004892 0.002648 10 H -0.000523 -0.000141 0.010151 -0.013605 11 H 0.001387 0.000193 -0.007504 0.004790 12 C 0.000027 -0.000063 -0.004573 0.009732 13 H -0.000106 0.000032 -0.003911 0.001996 14 H 0.000005 0.000030 -0.005694 -0.003814 15 C -0.000831 0.000620 0.000371 0.001696 16 H -0.000060 0.000165 0.000396 -0.000529 17 H 0.000604 0.000374 -0.001007 0.001767 18 H -0.001762 -0.000286 0.000454 -0.000482 19 O 0.000377 0.000400 -0.000045 0.000186 20 H 0.000400 -0.000393 -0.000147 0.000006 21 O -0.000045 -0.000147 0.458804 -0.161355 22 O 0.000186 0.000006 -0.161355 0.860444 Mulliken charges and spin densities: 1 2 1 H 0.294596 0.000323 2 C -1.430213 0.000440 3 H 0.338292 0.000139 4 H 0.181806 -0.000118 5 C 2.077610 -0.000824 6 C -0.653585 0.002266 7 H 0.278717 -0.000061 8 H 0.295948 0.000798 9 C -0.346353 0.027143 10 H 0.253735 -0.004906 11 H 0.187375 -0.006501 12 C -0.281438 -0.016767 13 H 0.241018 0.004067 14 H 0.318795 -0.001968 15 C -1.246863 0.002127 16 H 0.379867 0.000268 17 H 0.225694 -0.000173 18 H 0.201479 0.000043 19 O -0.925204 0.000121 20 H 0.143700 -0.000034 21 O -0.185622 0.287238 22 O -0.349353 0.706379 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.615520 0.000784 5 C 2.077610 -0.000824 6 C -0.078920 0.003003 9 C 0.094756 0.015736 12 C 0.278375 -0.014668 15 C -0.439823 0.002265 19 O -0.781504 0.000087 21 O -0.185622 0.287238 22 O -0.349353 0.706379 APT charges: 1 1 H -0.022642 2 C -0.025575 3 H -0.002259 4 H -0.004849 5 C 0.527815 6 C 0.018052 7 H -0.049612 8 H -0.007592 9 C 0.021287 10 H 0.004846 11 H -0.008379 12 C 0.398114 13 H -0.008925 14 H -0.026409 15 C -0.006217 16 H 0.002202 17 H -0.001364 18 H -0.003422 19 O -0.640503 20 H 0.235466 21 O -0.298643 22 O -0.101391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.055326 5 C 0.527815 6 C -0.039152 9 C 0.017754 12 C 0.362780 15 C -0.008801 19 O -0.405036 21 O -0.298643 22 O -0.101391 Electronic spatial extent (au): = 1675.6954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8547 Y= -3.5860 Z= -0.5643 Tot= 3.7294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0660 YY= -55.8207 ZZ= -55.0526 XY= -2.7993 XZ= 0.4788 YZ= -2.6372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4196 YY= 2.8257 ZZ= 3.5939 XY= -2.7993 XZ= 0.4788 YZ= -2.6372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6519 YYY= 1.6722 ZZZ= 9.7726 XYY= 5.4754 XXY= -25.2867 XXZ= -2.7004 XZZ= 0.5907 YZZ= -4.1417 YYZ= 2.2518 XYZ= 7.7338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1593.0749 YYYY= -345.0066 ZZZZ= -238.1608 XXXY= -24.2829 XXXZ= -3.1966 YYYX= -1.4190 YYYZ= -1.4792 ZZZX= -23.9666 ZZZY= -6.3809 XXYY= -319.0282 XXZZ= -287.7330 YYZZ= -98.5906 XXYZ= -16.9316 YYXZ= -0.9759 ZZXY= 10.6230 N-N= 4.879649733151D+02 E-N=-2.055987921156D+03 KE= 4.593168080168D+02 Exact polarizability: 96.877 2.867 88.020 -1.213 -2.868 81.673 Approx polarizability: 90.611 3.181 96.366 -2.378 -4.577 93.948 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00563 -0.00201 -0.00188 2 C(13) 0.00007 0.07703 0.02749 0.02569 3 H(1) 0.00001 0.04501 0.01606 0.01501 4 H(1) 0.00001 0.05468 0.01951 0.01824 5 C(13) 0.00011 0.12386 0.04420 0.04131 6 C(13) -0.00014 -0.15289 -0.05455 -0.05100 7 H(1) 0.00006 0.27998 0.09990 0.09339 8 H(1) 0.00004 0.17265 0.06161 0.05759 9 C(13) 0.00543 6.10249 2.17752 2.03557 10 H(1) -0.00018 -0.81545 -0.29097 -0.27201 11 H(1) -0.00041 -1.81836 -0.64884 -0.60654 12 C(13) -0.01102 -12.38895 -4.42068 -4.13251 13 H(1) 0.00005 0.21527 0.07681 0.07181 14 H(1) 0.00383 17.13818 6.11533 5.71668 15 C(13) 0.00000 -0.00282 -0.00101 -0.00094 16 H(1) 0.00000 0.01022 0.00365 0.00341 17 H(1) 0.00001 0.03850 0.01374 0.01284 18 H(1) 0.00000 -0.00468 -0.00167 -0.00156 19 O(17) -0.00002 0.01072 0.00382 0.00357 20 H(1) 0.00000 -0.00356 -0.00127 -0.00119 21 O(17) 0.04042 -24.50324 -8.74336 -8.17340 22 O(17) 0.03979 -24.12334 -8.60781 -8.04668 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001002 -0.000288 -0.000714 2 Atom 0.001490 -0.000660 -0.000830 3 Atom 0.001229 -0.000560 -0.000669 4 Atom 0.000948 -0.000448 -0.000500 5 Atom 0.002840 -0.001391 -0.001449 6 Atom 0.006225 -0.002498 -0.003727 7 Atom 0.002830 -0.001137 -0.001692 8 Atom 0.008922 -0.005235 -0.003687 9 Atom 0.014118 -0.008976 -0.005142 10 Atom 0.006541 -0.004585 -0.001957 11 Atom 0.000824 0.001383 -0.002206 12 Atom -0.004414 0.011410 -0.006996 13 Atom -0.004582 0.012633 -0.008051 14 Atom -0.010136 0.014210 -0.004074 15 Atom 0.002528 -0.001332 -0.001196 16 Atom 0.002451 -0.001543 -0.000909 17 Atom 0.002951 -0.001184 -0.001767 18 Atom 0.001393 -0.000701 -0.000692 19 Atom 0.001824 -0.000977 -0.000847 20 Atom 0.001247 -0.000703 -0.000543 21 Atom 1.143579 -0.318968 -0.824611 22 Atom 2.154983 -0.671043 -1.483940 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000868 0.000009 -0.000012 2 Atom 0.000753 0.000220 0.000080 3 Atom 0.000932 0.000725 0.000312 4 Atom 0.000344 0.000211 0.000040 5 Atom 0.000512 -0.000047 -0.000006 6 Atom 0.002972 -0.000942 -0.000207 7 Atom 0.002783 -0.001846 -0.000990 8 Atom -0.000183 -0.004645 -0.000188 9 Atom -0.001260 0.018938 -0.003957 10 Atom 0.006563 0.008290 0.001739 11 Atom 0.004079 0.002713 0.002373 12 Atom 0.012738 0.004858 0.004049 13 Atom 0.007215 -0.001833 -0.003562 14 Atom 0.003304 0.001313 0.009386 15 Atom -0.000532 0.000703 -0.000059 16 Atom -0.000363 0.001757 -0.000217 17 Atom -0.001565 0.000296 -0.000157 18 Atom -0.000346 0.000397 -0.000074 19 Atom 0.000093 -0.000696 -0.000017 20 Atom 0.000328 -0.000661 -0.000124 21 Atom -0.946202 -0.159016 0.113318 22 Atom -1.760481 -0.272400 0.153545 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.392 -0.140 -0.131 -0.3718 0.7379 0.5632 1 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 0.2521 -0.5037 0.8263 Bcc 0.0014 0.768 0.274 0.256 0.8934 0.4492 0.0013 Baa -0.0009 -0.121 -0.043 -0.040 -0.2781 0.9399 -0.1981 2 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 -0.1444 0.1630 0.9760 Bcc 0.0017 0.235 0.084 0.078 0.9496 0.3000 0.0904 Baa -0.0010 -0.511 -0.182 -0.170 -0.3727 0.9256 -0.0656 3 H(1) Bbb -0.0009 -0.488 -0.174 -0.163 -0.2994 -0.0530 0.9526 Bcc 0.0019 0.998 0.356 0.333 0.8783 0.3747 0.2969 Baa -0.0005 -0.287 -0.102 -0.096 -0.2515 0.6398 0.7263 4 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.0753 0.7352 -0.6737 Bcc 0.0011 0.564 0.201 0.188 0.9649 0.2241 0.1367 Baa -0.0015 -0.195 -0.070 -0.065 -0.1123 0.9630 0.2448 5 C(13) Bbb -0.0014 -0.195 -0.069 -0.065 0.0395 -0.2419 0.9695 Bcc 0.0029 0.389 0.139 0.130 0.9929 0.1185 -0.0109 Baa -0.0038 -0.514 -0.183 -0.171 0.1375 -0.1551 0.9783 6 C(13) Bbb -0.0034 -0.456 -0.163 -0.152 -0.2729 0.9435 0.1880 Bcc 0.0072 0.970 0.346 0.323 0.9521 0.2929 -0.0874 Baa -0.0026 -1.375 -0.491 -0.459 -0.4151 0.8990 0.1399 7 H(1) Bbb -0.0024 -1.254 -0.447 -0.418 0.3325 0.0068 0.9431 Bcc 0.0049 2.629 0.938 0.877 0.8469 0.4379 -0.3017 Baa -0.0055 -2.913 -1.040 -0.972 0.2205 0.7232 0.6544 8 H(1) Bbb -0.0050 -2.662 -0.950 -0.888 -0.2209 0.6906 -0.6887 Bcc 0.0104 5.575 1.989 1.860 0.9500 -0.0073 -0.3121 Baa -0.0176 -2.366 -0.844 -0.789 -0.4786 0.3065 0.8228 9 C(13) Bbb -0.0084 -1.125 -0.402 -0.375 0.2350 0.9476 -0.2162 Bcc 0.0260 3.491 1.246 1.165 0.8460 -0.0899 0.5256 Baa -0.0088 -4.690 -1.673 -1.564 -0.5561 0.6584 0.5072 10 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 -0.1363 -0.6743 0.7258 Bcc 0.0139 7.427 2.650 2.477 0.8198 0.3345 0.4648 Baa -0.0038 -2.027 -0.723 -0.676 -0.5133 0.0109 0.8582 11 H(1) Bbb -0.0028 -1.519 -0.542 -0.507 -0.5687 0.7445 -0.3496 Bcc 0.0066 3.546 1.265 1.183 0.6427 0.6675 0.3759 Baa -0.0126 -1.696 -0.605 -0.566 0.8192 -0.3585 -0.4477 12 C(13) Bbb -0.0072 -0.960 -0.343 -0.320 0.3010 -0.3957 0.8676 Bcc 0.0198 2.657 0.948 0.886 0.4882 0.8455 0.2163 Baa -0.0089 -4.727 -1.687 -1.577 0.3242 0.0477 0.9448 13 H(1) Bbb -0.0071 -3.765 -1.343 -1.256 0.8826 -0.3748 -0.2839 Bcc 0.0159 8.492 3.030 2.833 0.3405 0.9259 -0.1636 Baa -0.0106 -5.644 -2.014 -1.882 0.9920 -0.1243 -0.0208 14 H(1) Bbb -0.0080 -4.286 -1.529 -1.430 -0.0289 -0.3850 0.9225 Bcc 0.0186 9.929 3.543 3.312 0.1227 0.9145 0.3855 Baa -0.0014 -0.190 -0.068 -0.063 0.1852 0.9207 -0.3436 15 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.1180 0.3679 0.9223 Bcc 0.0027 0.366 0.131 0.122 0.9756 -0.1303 0.1767 Baa -0.0017 -0.901 -0.322 -0.301 -0.3137 0.4554 0.8332 16 H(1) Bbb -0.0016 -0.827 -0.295 -0.276 0.2515 0.8860 -0.3896 Bcc 0.0032 1.728 0.617 0.577 0.9156 -0.0873 0.3925 Baa -0.0018 -0.969 -0.346 -0.323 0.0930 0.4511 0.8876 17 H(1) Bbb -0.0017 -0.897 -0.320 -0.299 0.3109 0.8338 -0.4563 Bcc 0.0035 1.866 0.666 0.622 0.9459 -0.3184 0.0627 Baa -0.0008 -0.412 -0.147 -0.137 -0.0622 0.5589 0.8269 18 H(1) Bbb -0.0008 -0.400 -0.143 -0.134 0.2303 0.8142 -0.5330 Bcc 0.0015 0.812 0.290 0.271 0.9711 -0.1573 0.1793 Baa -0.0010 0.074 0.026 0.025 0.2396 -0.1537 0.9586 19 O(17) Bbb -0.0010 0.071 0.025 0.024 0.0063 0.9876 0.1568 Bcc 0.0020 -0.145 -0.052 -0.048 0.9708 0.0316 -0.2376 Baa -0.0008 -0.413 -0.147 -0.138 0.1308 0.6689 0.7318 20 H(1) Bbb -0.0007 -0.397 -0.142 -0.133 -0.3210 0.7270 -0.6070 Bcc 0.0015 0.811 0.289 0.270 0.9380 0.1555 -0.3098 Baa -0.8539 61.789 22.048 20.610 -0.1163 -0.3985 0.9098 21 O(17) Bbb -0.7694 55.674 19.866 18.571 0.4318 0.8046 0.4077 Bcc 1.6233 -117.463 -41.914 -39.181 0.8944 -0.4403 -0.0785 Baa -1.5317 110.831 39.547 36.969 0.3013 0.7265 -0.6176 22 O(17) Bbb -1.4893 107.766 38.454 35.947 0.3168 0.5346 0.7834 Bcc 3.0210 -218.597 -78.001 -72.916 0.8994 -0.4317 -0.0691 --------------------------------------------------------------------------------- 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 --- -5.3715 -1.9842 -0.0005 0.0008 0.0012 4.8194 Low frequencies --- 28.7897 55.7926 100.4340 Diagonal vibrational polarizability: 47.1123325 13.4330926 49.7908366 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 -- 28.7617 55.7872 100.4301 Red. masses -- 3.7069 6.8374 2.8443 Frc consts -- 0.0018 0.0125 0.0169 IR Inten -- 1.2890 1.8067 0.5621 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.25 -0.16 0.09 0.10 0.38 -0.07 -0.09 2 6 -0.04 -0.09 0.16 -0.04 0.05 0.05 0.16 -0.02 -0.02 3 1 -0.09 -0.19 0.15 -0.05 -0.07 0.07 0.12 0.14 -0.09 4 1 -0.06 -0.14 0.19 -0.01 0.16 0.01 0.10 -0.18 0.10 5 6 -0.02 -0.01 -0.01 0.09 0.00 -0.01 0.02 0.05 0.00 6 6 0.02 0.07 -0.07 0.06 -0.12 -0.02 0.06 0.19 0.00 7 1 0.10 0.07 -0.07 0.01 -0.13 -0.03 0.11 0.33 0.16 8 1 0.00 0.10 -0.09 0.12 -0.16 -0.01 0.07 0.30 -0.17 9 6 0.00 0.14 -0.12 0.02 -0.16 -0.04 0.00 0.00 0.03 10 1 0.04 0.23 -0.03 -0.03 -0.19 -0.08 0.04 -0.10 -0.07 11 1 -0.04 0.22 -0.22 0.04 -0.20 0.02 -0.09 -0.03 0.14 12 6 -0.01 0.00 -0.15 0.06 -0.07 -0.07 -0.01 -0.08 0.02 13 1 -0.05 -0.13 -0.27 0.14 -0.13 -0.12 -0.05 -0.06 0.03 14 1 -0.02 0.11 -0.20 0.08 0.05 -0.10 -0.05 -0.15 0.01 15 6 -0.12 -0.09 -0.13 0.20 -0.03 -0.05 -0.11 0.06 0.01 16 1 -0.21 -0.18 -0.16 0.11 -0.13 -0.08 0.07 0.18 0.08 17 1 -0.07 -0.04 -0.26 0.35 -0.08 -0.11 -0.35 0.16 0.09 18 1 -0.14 -0.12 -0.05 0.23 0.10 0.01 -0.14 -0.14 -0.14 19 8 0.05 0.08 0.01 0.15 0.13 -0.01 -0.03 -0.04 -0.01 20 1 0.13 0.14 0.10 0.11 0.16 0.03 0.01 -0.07 -0.03 21 8 0.02 -0.12 0.06 -0.05 -0.05 0.01 0.09 -0.12 -0.01 22 8 0.07 0.02 0.21 -0.45 0.20 0.11 -0.17 -0.01 0.00 4 5 6 A A A Frequencies -- 145.6458 198.4063 233.0834 Red. masses -- 3.6361 2.8174 1.2882 Frc consts -- 0.0454 0.0653 0.0412 IR Inten -- 0.4507 0.6324 19.5666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.03 0.05 0.16 -0.04 0.02 0.01 0.02 0.02 2 6 -0.02 -0.02 -0.01 0.12 -0.04 0.02 0.09 -0.02 -0.02 3 1 0.10 -0.13 0.09 0.15 0.00 0.03 0.19 -0.06 0.05 4 1 0.04 0.05 -0.18 0.11 -0.11 0.00 0.12 -0.03 -0.15 5 6 -0.03 -0.02 0.02 0.02 0.00 0.05 0.02 0.01 0.01 6 6 -0.07 -0.05 0.12 0.00 0.02 0.14 0.01 0.04 0.02 7 1 -0.10 -0.18 -0.03 -0.01 0.07 0.20 0.04 0.04 0.02 8 1 -0.15 -0.12 0.30 0.04 0.05 0.05 0.02 0.05 0.00 9 6 0.01 0.19 0.10 -0.11 -0.07 0.07 -0.02 0.03 0.00 10 1 0.06 0.37 0.29 -0.28 -0.14 -0.03 -0.01 0.04 0.01 11 1 0.00 0.33 -0.15 -0.16 -0.13 0.21 -0.05 0.05 -0.01 12 6 0.00 0.00 0.00 0.00 0.02 -0.19 -0.04 0.00 0.00 13 1 -0.01 0.00 0.00 0.21 -0.14 -0.32 -0.07 0.00 0.01 14 1 -0.13 -0.09 -0.07 -0.07 0.27 -0.36 -0.03 -0.01 0.02 15 6 0.08 -0.05 -0.01 0.11 -0.02 0.02 0.01 0.01 0.01 16 1 -0.01 -0.14 -0.04 0.23 -0.02 0.08 -0.41 -0.13 -0.19 17 1 0.22 -0.10 -0.07 0.04 0.00 0.06 0.42 -0.11 -0.20 18 1 0.10 0.08 0.05 0.14 -0.04 -0.12 0.00 0.27 0.41 19 8 -0.14 0.02 -0.06 -0.12 0.04 -0.06 -0.02 -0.03 -0.01 20 1 -0.19 0.04 -0.04 -0.24 0.05 -0.06 0.38 0.11 0.19 21 8 0.26 -0.10 -0.06 -0.09 -0.01 -0.05 -0.06 0.00 0.01 22 8 -0.09 0.04 -0.05 0.08 0.03 0.05 -0.02 -0.04 -0.01 7 8 9 A A A Frequencies -- 250.9958 270.3750 288.6865 Red. masses -- 2.0421 1.1458 1.0288 Frc consts -- 0.0758 0.0493 0.0505 IR Inten -- 0.1898 12.6206 69.8254 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.12 -0.06 0.37 -0.15 -0.25 -0.17 0.05 0.06 2 6 0.08 -0.04 0.03 -0.03 0.01 -0.03 0.00 0.00 -0.02 3 1 -0.08 0.15 -0.10 -0.32 0.35 -0.28 0.11 -0.11 0.07 4 1 -0.01 -0.18 0.28 -0.17 -0.12 0.42 0.06 0.06 -0.18 5 6 0.04 -0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 6 6 0.01 -0.03 0.01 -0.03 -0.02 0.02 -0.01 -0.02 0.01 7 1 0.02 -0.14 -0.11 -0.05 -0.03 0.01 -0.02 -0.05 -0.03 8 1 0.00 -0.10 0.13 -0.03 -0.03 0.03 -0.01 -0.04 0.03 9 6 0.00 0.14 -0.05 -0.01 -0.03 0.04 0.00 0.00 0.00 10 1 0.12 0.31 0.14 -0.05 -0.04 0.02 0.00 0.02 0.02 11 1 -0.04 0.29 -0.28 0.00 -0.04 0.06 0.00 0.02 -0.02 12 6 -0.09 0.00 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 13 1 -0.20 0.03 0.04 0.06 0.00 0.00 0.01 -0.01 -0.01 14 1 -0.03 -0.05 0.10 -0.01 0.02 -0.03 -0.01 0.01 -0.02 15 6 0.11 -0.03 0.00 0.00 -0.02 -0.02 0.00 0.00 0.01 16 1 0.32 0.01 0.11 -0.09 -0.06 -0.06 0.24 0.10 0.13 17 1 -0.06 0.01 0.10 0.09 -0.04 -0.07 -0.25 0.07 0.15 18 1 0.14 -0.10 -0.22 0.00 0.04 0.05 0.00 -0.16 -0.22 19 8 0.03 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.02 20 1 -0.07 0.00 -0.03 0.34 0.16 0.20 0.65 0.27 0.37 21 8 -0.12 0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.07 -0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 351.3777 357.6395 414.5319 Red. masses -- 2.3003 2.5363 3.0320 Frc consts -- 0.1673 0.1911 0.3070 IR Inten -- 2.7393 3.2740 13.3605 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.03 0.05 0.20 -0.01 0.30 -0.11 0.06 0.04 2 6 -0.14 0.02 0.03 0.00 -0.12 0.13 -0.08 0.05 0.04 3 1 -0.27 -0.07 -0.02 -0.09 -0.23 0.12 -0.24 0.00 -0.03 4 1 -0.13 0.16 0.15 -0.07 -0.30 0.25 -0.09 0.18 0.19 5 6 -0.01 -0.04 0.00 -0.03 0.01 -0.05 0.04 0.00 0.00 6 6 0.04 0.16 -0.03 -0.01 -0.04 -0.10 0.09 0.02 0.06 7 1 0.21 0.31 0.16 -0.01 -0.05 -0.12 0.08 0.03 0.06 8 1 -0.01 0.33 -0.26 0.03 -0.06 -0.09 0.04 0.04 0.06 9 6 -0.01 0.04 -0.02 0.04 -0.05 -0.09 0.16 0.04 0.07 10 1 0.02 -0.05 -0.10 0.05 -0.08 -0.12 0.24 0.16 0.20 11 1 -0.07 0.00 0.08 0.09 -0.08 -0.07 0.08 0.16 -0.10 12 6 -0.03 0.01 0.01 0.02 -0.01 0.03 0.20 -0.05 -0.05 13 1 -0.08 0.04 0.03 -0.06 0.06 0.08 0.38 -0.26 -0.23 14 1 -0.03 -0.04 0.03 0.06 -0.09 0.10 0.22 0.29 -0.20 15 6 0.18 -0.04 0.00 0.04 0.14 0.13 -0.07 0.02 0.01 16 1 0.28 -0.14 0.07 0.01 0.32 0.08 -0.14 0.07 -0.04 17 1 0.25 -0.11 0.04 0.13 -0.04 0.33 -0.08 0.04 -0.01 18 1 0.26 0.11 -0.16 0.06 0.30 0.24 -0.11 -0.05 0.12 19 8 -0.05 -0.14 0.01 -0.11 0.04 -0.11 -0.10 -0.02 -0.09 20 1 0.16 -0.13 0.04 0.01 0.14 0.02 0.00 0.04 0.00 21 8 0.01 0.00 0.00 0.04 0.00 0.00 -0.11 0.02 0.06 22 8 0.00 0.01 0.01 0.01 0.02 0.01 -0.07 -0.12 -0.06 13 14 15 A A A Frequencies -- 460.4986 471.5819 514.2616 Red. masses -- 3.0220 2.6314 2.5558 Frc consts -- 0.3776 0.3448 0.3982 IR Inten -- 5.0460 9.5645 4.0477 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 0.23 0.15 0.22 0.28 -0.18 0.06 0.02 2 6 -0.05 -0.09 0.03 0.07 0.12 0.14 -0.02 0.06 0.03 3 1 -0.18 -0.32 0.02 -0.01 -0.02 0.14 -0.24 -0.05 -0.06 4 1 -0.08 -0.11 0.12 0.03 0.04 0.21 0.01 0.35 0.20 5 6 0.04 0.00 -0.16 0.03 0.15 0.01 0.16 -0.05 0.00 6 6 -0.08 0.02 0.07 -0.02 -0.06 0.00 0.11 -0.02 0.10 7 1 -0.24 0.02 0.05 -0.20 -0.22 -0.21 0.13 -0.04 0.08 8 1 -0.20 0.02 0.13 0.11 -0.26 0.22 0.14 -0.03 0.08 9 6 -0.08 0.04 0.17 0.00 -0.04 -0.02 -0.03 0.00 0.00 10 1 -0.14 0.05 0.17 0.01 -0.03 -0.01 -0.03 0.05 0.05 11 1 -0.10 0.06 0.16 0.01 -0.04 -0.03 -0.14 0.06 -0.04 12 6 -0.03 0.03 -0.02 0.00 -0.02 0.01 -0.10 -0.06 0.02 13 1 0.13 -0.09 -0.12 -0.01 0.03 0.05 -0.24 0.16 0.21 14 1 -0.14 0.18 -0.18 0.01 -0.07 0.04 -0.08 -0.34 0.17 15 6 0.01 0.13 -0.04 0.01 0.08 -0.15 -0.05 -0.03 0.04 16 1 0.01 0.34 -0.08 0.02 -0.14 -0.10 -0.17 0.16 -0.06 17 1 -0.02 0.05 0.12 -0.01 0.21 -0.36 -0.19 0.05 0.04 18 1 -0.01 0.15 0.04 0.01 0.00 -0.27 -0.17 -0.26 0.25 19 8 0.21 -0.09 -0.06 -0.10 -0.16 0.04 0.01 -0.02 -0.15 20 1 0.18 -0.20 -0.20 0.17 -0.26 -0.07 -0.02 0.05 -0.07 21 8 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.09 22 8 -0.01 -0.02 -0.01 0.01 0.03 0.01 0.05 0.10 0.04 16 17 18 A A A Frequencies -- 568.9009 755.9990 783.2001 Red. masses -- 3.0878 1.6897 2.3165 Frc consts -- 0.5888 0.5690 0.8372 IR Inten -- 3.4345 0.6138 1.6389 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.05 0.02 -0.09 -0.11 -0.08 0.09 0.13 0.08 2 6 0.02 0.06 0.03 -0.06 -0.10 -0.06 0.06 0.12 0.06 3 1 -0.08 0.02 -0.01 -0.08 -0.10 -0.07 0.08 0.13 0.07 4 1 0.04 0.20 0.13 -0.06 -0.08 -0.05 0.06 0.10 0.07 5 6 0.10 -0.02 0.02 0.00 0.01 0.00 -0.03 0.00 -0.03 6 6 0.04 -0.04 0.00 0.08 0.05 0.08 -0.11 0.09 -0.10 7 1 0.09 -0.12 -0.08 0.04 -0.24 -0.25 -0.24 -0.14 -0.38 8 1 0.10 -0.10 0.05 -0.02 -0.14 0.44 -0.29 -0.06 0.27 9 6 -0.08 0.02 -0.09 0.07 0.08 -0.01 0.06 0.07 0.05 10 1 -0.39 -0.20 -0.35 -0.10 -0.24 -0.34 0.10 -0.22 -0.23 11 1 0.08 -0.25 0.27 -0.03 -0.15 0.45 0.01 -0.10 0.36 12 6 -0.07 0.23 -0.02 0.03 0.02 -0.03 0.04 -0.01 0.01 13 1 -0.17 0.03 -0.19 -0.20 0.12 0.05 0.07 -0.01 0.01 14 1 -0.03 0.35 -0.03 0.09 -0.19 0.11 -0.04 -0.04 -0.05 15 6 -0.01 -0.04 0.02 0.00 0.06 -0.04 -0.01 -0.15 0.11 16 1 -0.06 0.03 -0.02 0.02 0.05 -0.03 0.03 -0.18 0.14 17 1 -0.10 0.03 -0.01 0.01 0.06 -0.05 0.04 -0.23 0.17 18 1 -0.07 -0.19 0.10 0.01 0.09 -0.07 0.02 -0.07 0.09 19 8 -0.01 -0.02 -0.07 -0.02 0.02 0.05 0.04 -0.01 -0.08 20 1 -0.02 0.02 -0.03 -0.03 0.00 0.03 0.03 0.00 -0.06 21 8 0.12 0.01 0.16 -0.04 -0.04 -0.04 -0.04 -0.03 -0.05 22 8 -0.07 -0.14 -0.05 0.00 -0.01 0.02 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 873.8881 912.4907 941.4170 Red. masses -- 2.4369 2.2320 1.5910 Frc consts -- 1.0965 1.0950 0.8308 IR Inten -- 9.2515 5.4630 1.7504 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.05 0.03 0.11 0.04 0.02 0.17 0.22 0.24 2 6 0.00 0.07 0.04 -0.01 0.05 0.03 -0.04 -0.02 -0.11 3 1 0.15 0.15 0.10 0.15 0.14 0.10 -0.13 -0.38 -0.06 4 1 -0.02 -0.08 -0.04 -0.03 -0.13 -0.09 -0.15 -0.30 0.01 5 6 -0.04 -0.03 -0.01 -0.08 0.01 0.00 0.00 0.11 0.01 6 6 -0.03 -0.11 0.02 -0.06 0.00 0.15 0.01 0.01 0.01 7 1 0.12 0.19 0.37 -0.06 0.07 0.22 -0.07 0.04 0.03 8 1 -0.11 0.17 -0.34 -0.14 0.09 0.07 0.13 -0.03 -0.01 9 6 0.09 0.02 0.05 -0.05 0.00 -0.12 0.00 -0.02 0.00 10 1 -0.20 0.09 0.08 -0.30 0.06 -0.09 -0.02 0.05 0.07 11 1 0.43 -0.09 0.02 -0.22 0.04 -0.05 0.04 0.01 -0.08 12 6 0.06 0.20 0.00 0.13 -0.08 -0.10 0.02 0.05 0.00 13 1 -0.18 0.34 0.11 -0.31 0.11 0.06 0.00 0.08 0.03 14 1 0.04 -0.15 0.14 0.46 -0.32 0.30 0.02 0.00 0.03 15 6 0.00 0.02 -0.03 -0.02 -0.01 0.01 0.00 -0.02 0.13 16 1 -0.01 0.09 -0.05 0.04 -0.05 0.05 -0.05 -0.49 0.20 17 1 -0.02 0.01 0.02 0.03 -0.08 0.06 0.01 0.22 -0.28 18 1 -0.01 0.02 0.00 0.03 0.10 -0.07 -0.02 -0.24 -0.06 19 8 0.01 -0.01 -0.01 0.07 -0.03 -0.07 0.02 0.01 -0.03 20 1 0.03 0.00 0.00 0.08 -0.03 -0.08 0.04 -0.02 -0.06 21 8 -0.08 -0.13 -0.11 0.03 0.06 0.07 -0.01 -0.02 -0.02 22 8 -0.02 -0.04 0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 22 23 24 A A A Frequencies -- 948.1499 987.6558 1009.6376 Red. masses -- 2.1329 1.6024 1.8789 Frc consts -- 1.1298 0.9209 1.1285 IR Inten -- 17.6825 10.8288 15.9241 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.13 -0.14 -0.31 -0.20 -0.17 -0.15 -0.27 -0.23 2 6 -0.07 0.02 0.06 0.06 -0.08 0.02 -0.03 -0.07 0.05 3 1 0.28 0.34 0.16 -0.17 0.01 -0.13 0.09 0.21 0.03 4 1 -0.07 -0.22 -0.23 0.15 0.39 0.13 0.04 0.06 -0.09 5 6 -0.11 0.02 0.08 0.01 0.02 0.04 0.03 -0.03 0.13 6 6 0.14 -0.03 0.01 -0.02 0.07 0.00 -0.12 0.01 -0.04 7 1 0.22 -0.09 -0.04 -0.28 0.01 -0.10 0.04 0.01 -0.01 8 1 0.22 -0.09 0.04 0.20 -0.10 0.11 -0.23 0.08 -0.07 9 6 0.03 0.00 0.05 -0.06 -0.07 -0.03 -0.01 0.04 -0.02 10 1 0.11 -0.03 0.03 0.00 0.10 0.14 0.05 -0.07 -0.12 11 1 0.04 -0.01 0.05 -0.05 0.06 -0.24 0.01 -0.02 0.06 12 6 -0.10 0.00 0.02 0.07 0.10 0.03 0.04 -0.03 0.03 13 1 0.05 -0.10 -0.06 0.13 0.18 0.10 0.11 -0.04 0.02 14 1 -0.21 0.14 -0.13 0.11 0.02 0.09 0.02 0.01 -0.02 15 6 -0.08 0.04 0.01 -0.07 0.01 0.01 0.08 0.11 0.03 16 1 0.10 -0.24 0.17 0.11 -0.16 0.14 -0.14 -0.10 -0.06 17 1 0.13 -0.06 -0.03 0.13 -0.12 0.04 -0.11 0.49 -0.41 18 1 0.07 0.33 -0.28 0.07 0.30 -0.21 -0.07 -0.34 0.06 19 8 0.07 -0.04 -0.13 0.02 -0.01 -0.03 0.04 -0.03 -0.07 20 1 0.03 0.02 -0.07 -0.03 0.03 0.01 -0.07 0.09 0.06 21 8 0.01 0.01 0.00 -0.01 -0.05 -0.04 -0.01 -0.01 -0.01 22 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1038.5491 1080.4359 1103.9239 Red. masses -- 1.5867 1.8869 2.2400 Frc consts -- 1.0083 1.2978 1.6083 IR Inten -- 9.4173 7.5212 5.9833 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.08 0.09 -0.13 -0.21 -0.19 0.09 0.19 0.17 2 6 0.09 0.00 -0.02 -0.03 -0.06 0.03 0.02 0.04 -0.04 3 1 -0.22 -0.20 -0.13 0.05 0.15 0.01 -0.06 -0.16 -0.02 4 1 0.10 0.30 0.26 0.02 0.04 -0.09 -0.03 -0.03 0.10 5 6 0.00 -0.05 0.01 0.02 0.09 -0.01 -0.04 -0.05 0.03 6 6 -0.04 -0.07 -0.01 -0.06 0.06 0.06 -0.08 0.03 0.19 7 1 0.03 0.08 0.16 -0.42 0.13 0.09 0.16 -0.03 0.14 8 1 -0.17 0.08 -0.15 0.10 -0.03 0.11 -0.24 0.10 0.20 9 6 0.09 0.04 0.04 0.15 -0.08 0.00 0.05 -0.04 -0.18 10 1 -0.05 -0.06 -0.07 0.16 -0.01 0.06 0.46 -0.15 -0.25 11 1 0.22 -0.08 0.14 0.45 -0.10 -0.17 0.13 -0.08 -0.17 12 6 -0.06 -0.06 -0.06 -0.11 0.01 -0.09 -0.06 0.03 0.11 13 1 -0.27 -0.10 -0.10 -0.35 -0.02 -0.13 0.29 -0.16 -0.05 14 1 -0.05 -0.10 -0.03 -0.06 -0.04 -0.02 -0.07 0.36 -0.06 15 6 -0.07 0.06 0.03 0.03 -0.04 0.01 -0.01 0.01 -0.03 16 1 0.07 -0.29 0.17 -0.03 0.06 -0.04 0.01 0.08 -0.04 17 1 0.13 0.04 -0.14 -0.05 -0.02 0.06 -0.01 -0.03 0.04 18 1 0.06 0.23 -0.29 -0.03 -0.14 0.16 0.00 0.08 0.00 19 8 0.01 0.00 0.00 -0.01 0.01 0.00 0.04 -0.01 -0.01 20 1 -0.15 0.15 0.16 0.18 -0.16 -0.19 -0.06 0.07 0.07 21 8 0.01 0.04 0.03 0.01 0.02 0.03 0.00 -0.04 -0.04 22 8 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1158.9696 1202.7143 1212.9486 Red. masses -- 1.7500 1.6940 2.0324 Frc consts -- 1.3849 1.4438 1.7618 IR Inten -- 18.3872 56.1004 13.8649 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.13 -0.10 0.04 0.13 0.12 -0.11 0.06 0.07 2 6 0.03 -0.05 0.00 -0.01 0.01 -0.07 0.06 -0.01 -0.04 3 1 -0.11 -0.02 -0.08 -0.05 -0.19 -0.03 -0.16 -0.15 -0.11 4 1 0.06 0.14 0.05 -0.07 -0.11 0.08 0.04 0.11 0.16 5 6 -0.02 0.13 0.00 -0.04 0.03 0.16 -0.13 0.06 0.10 6 6 -0.03 -0.09 0.02 -0.03 0.04 -0.03 -0.03 -0.02 -0.01 7 1 0.19 0.04 0.19 -0.19 0.05 -0.04 0.42 -0.11 -0.05 8 1 0.17 -0.01 -0.23 0.43 -0.15 -0.06 0.03 -0.02 -0.04 9 6 -0.03 0.11 -0.04 -0.01 0.04 0.02 0.01 -0.01 0.05 10 1 -0.19 -0.03 -0.20 -0.22 0.05 0.01 0.32 -0.11 -0.02 11 1 0.16 -0.09 0.17 0.34 -0.09 0.00 -0.06 0.04 -0.01 12 6 0.04 -0.06 0.10 0.03 -0.03 0.02 -0.02 0.01 -0.11 13 1 0.10 -0.25 -0.06 -0.12 -0.15 -0.08 0.19 0.39 0.23 14 1 -0.03 0.10 -0.05 -0.02 -0.05 -0.02 -0.16 -0.25 -0.11 15 6 -0.01 -0.04 0.01 0.02 -0.03 -0.08 0.04 -0.02 -0.04 16 1 0.02 -0.01 0.03 0.02 0.29 -0.14 -0.03 0.16 -0.10 17 1 0.00 -0.11 0.10 -0.09 -0.10 0.16 -0.11 -0.01 0.09 18 1 0.00 0.02 0.03 0.00 0.07 0.15 -0.02 -0.04 0.17 19 8 -0.01 0.04 0.00 0.04 -0.05 -0.04 0.03 0.01 -0.03 20 1 0.36 -0.34 -0.42 -0.25 0.24 0.28 0.14 -0.12 -0.18 21 8 -0.02 -0.02 -0.01 -0.02 -0.02 0.02 0.04 0.10 -0.03 22 8 0.01 0.03 -0.02 0.01 0.04 -0.03 -0.04 -0.10 0.08 31 32 33 A A A Frequencies -- 1246.1741 1281.9147 1295.8727 Red. masses -- 2.4277 2.2427 1.6067 Frc consts -- 2.2213 2.1714 1.5897 IR Inten -- 11.6236 18.4849 34.8074 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.05 -0.07 0.05 -0.05 -0.08 -0.07 -0.01 -0.01 2 6 -0.07 0.01 0.00 -0.05 0.00 -0.03 0.02 -0.01 -0.01 3 1 0.12 0.02 0.09 -0.03 -0.17 0.02 -0.08 -0.04 -0.05 4 1 -0.08 -0.18 -0.15 -0.09 -0.25 -0.12 0.01 -0.02 0.00 5 6 0.18 0.01 -0.01 0.19 0.09 0.15 -0.03 0.05 0.05 6 6 -0.04 -0.02 0.02 -0.07 -0.06 -0.05 0.03 -0.04 -0.04 7 1 -0.35 0.14 0.15 0.10 0.04 0.08 -0.25 0.11 0.10 8 1 0.16 -0.02 -0.11 -0.38 0.12 -0.08 -0.15 0.04 -0.04 9 6 -0.02 0.09 -0.05 0.02 -0.02 0.02 0.08 -0.01 0.01 10 1 -0.10 -0.05 -0.21 0.37 -0.12 -0.03 -0.15 0.05 0.04 11 1 0.28 -0.09 0.04 -0.40 0.12 0.07 -0.42 0.11 0.16 12 6 0.00 -0.07 0.00 0.00 0.05 -0.04 -0.06 -0.01 0.04 13 1 0.35 0.14 0.20 -0.06 0.11 0.00 -0.18 -0.18 -0.13 14 1 -0.23 -0.10 -0.19 0.01 -0.08 0.03 0.43 0.48 0.24 15 6 -0.06 -0.01 0.00 -0.08 -0.03 -0.05 0.01 -0.02 -0.02 16 1 0.12 -0.03 0.10 0.22 0.10 0.09 0.00 0.07 -0.04 17 1 0.12 -0.14 0.04 0.10 -0.22 0.12 -0.05 -0.02 0.05 18 1 0.02 0.16 -0.11 0.01 0.27 0.02 0.00 0.00 0.07 19 8 -0.02 -0.01 0.01 -0.02 0.00 -0.02 0.01 -0.01 -0.01 20 1 -0.12 0.11 0.15 0.07 -0.06 -0.08 -0.05 0.05 0.06 21 8 0.04 0.12 -0.09 -0.02 -0.06 0.07 0.03 0.04 -0.11 22 8 -0.04 -0.11 0.11 0.02 0.04 -0.05 -0.02 -0.05 0.07 34 35 36 A A A Frequencies -- 1327.6547 1345.7135 1387.8223 Red. masses -- 1.3232 1.2873 1.3307 Frc consts -- 1.3742 1.3735 1.5100 IR Inten -- 10.4729 3.2809 20.3187 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.03 0.01 0.08 0.01 0.01 -0.14 -0.13 -0.15 2 6 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.02 0.00 0.04 3 1 0.04 -0.09 0.04 0.08 0.04 0.05 -0.21 -0.03 -0.09 4 1 -0.04 -0.05 0.04 -0.01 0.03 -0.01 0.03 -0.12 -0.17 5 6 0.05 -0.04 0.07 0.04 -0.02 -0.04 0.00 0.12 -0.06 6 6 -0.01 0.07 -0.03 -0.09 0.02 0.02 0.03 -0.01 0.01 7 1 0.33 -0.15 -0.22 0.31 -0.11 -0.07 0.27 -0.08 -0.05 8 1 -0.36 0.09 0.19 0.42 -0.13 -0.13 -0.29 0.11 0.06 9 6 -0.03 -0.05 0.02 -0.06 0.03 0.06 -0.04 -0.01 0.00 10 1 -0.36 0.15 0.18 0.43 -0.13 -0.03 -0.02 0.02 0.04 11 1 0.39 -0.10 -0.20 0.15 -0.04 0.04 0.22 -0.07 -0.09 12 6 0.01 -0.02 0.02 -0.01 -0.01 -0.04 0.01 0.00 0.01 13 1 -0.14 -0.16 -0.10 -0.20 -0.05 -0.08 -0.05 -0.06 -0.04 14 1 0.08 0.06 0.05 0.46 0.22 0.27 -0.01 -0.03 0.00 15 6 -0.03 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.04 16 1 0.04 0.08 0.01 0.05 -0.08 0.06 0.09 -0.31 0.09 17 1 0.04 0.00 -0.06 0.06 -0.04 0.01 0.01 -0.19 0.30 18 1 0.03 0.13 -0.09 -0.03 -0.03 0.01 -0.12 -0.22 0.25 19 8 -0.01 0.03 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 20 1 0.18 -0.17 -0.22 -0.01 0.01 0.01 -0.24 0.22 0.29 21 8 0.01 0.03 -0.04 0.01 0.00 -0.03 0.00 0.01 -0.01 22 8 -0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1399.1446 1415.1837 1417.2177 Red. masses -- 1.3456 1.5634 1.4002 Frc consts -- 1.5520 1.8448 1.6570 IR Inten -- 6.9541 5.5758 25.2635 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.01 -0.01 -0.07 -0.13 0.25 0.20 0.37 2 6 0.00 0.00 0.00 0.01 0.04 0.02 -0.07 -0.12 -0.05 3 1 -0.01 0.00 -0.01 -0.09 -0.14 0.01 0.32 0.40 0.03 4 1 0.00 0.00 0.01 -0.01 -0.14 -0.09 0.06 0.49 0.12 5 6 0.00 0.02 0.01 0.02 -0.05 -0.01 0.03 0.09 -0.02 6 6 0.03 0.00 -0.01 -0.12 0.05 0.01 -0.04 0.00 0.00 7 1 -0.06 0.01 -0.02 0.32 -0.08 -0.07 0.27 -0.04 0.00 8 1 -0.15 0.06 0.02 0.38 -0.15 -0.04 -0.06 -0.01 0.04 9 6 -0.01 0.03 0.01 0.15 -0.03 -0.01 0.04 -0.02 -0.01 10 1 -0.15 0.02 -0.01 -0.52 0.09 0.02 -0.20 0.05 0.03 11 1 0.29 -0.08 -0.01 -0.31 0.15 0.00 -0.11 0.05 -0.02 12 6 -0.11 -0.05 -0.07 -0.05 0.00 0.00 -0.01 0.00 0.01 13 1 0.60 0.30 0.28 0.24 0.06 0.06 0.06 -0.01 0.00 14 1 0.42 0.17 0.29 -0.04 0.00 0.01 -0.05 -0.02 -0.01 15 6 0.00 -0.02 0.01 -0.01 0.06 -0.02 -0.01 -0.02 0.00 16 1 -0.02 0.06 -0.02 0.01 -0.20 0.04 0.07 0.01 0.03 17 1 -0.03 0.02 -0.02 0.10 -0.13 0.16 -0.01 -0.03 0.02 18 1 0.03 0.04 -0.02 -0.08 -0.18 0.01 -0.01 0.03 0.07 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 20 1 -0.02 0.02 0.02 0.02 -0.03 -0.03 -0.13 0.11 0.14 21 8 -0.01 -0.05 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 22 8 0.01 0.03 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1435.1338 1482.3789 1485.3285 Red. masses -- 1.3985 1.0864 1.0446 Frc consts -- 1.6970 1.4066 1.3578 IR Inten -- 17.4286 1.4440 0.2057 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.09 0.11 -0.12 0.01 0.01 0.42 -0.17 -0.23 2 6 -0.02 -0.01 -0.05 0.00 0.00 -0.01 -0.04 0.01 0.01 3 1 0.25 0.02 0.10 0.08 0.04 0.02 0.02 -0.34 0.13 4 1 -0.04 0.13 0.25 -0.04 -0.07 0.11 0.08 0.30 -0.10 5 6 -0.01 -0.07 0.06 0.01 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.01 -0.03 -0.01 0.01 0.04 0.00 0.00 0.00 7 1 -0.28 0.13 0.10 -0.07 -0.23 -0.26 0.03 0.02 0.02 8 1 -0.08 -0.03 0.09 0.03 0.20 -0.30 -0.02 -0.02 0.03 9 6 -0.03 0.02 -0.01 0.01 -0.01 -0.07 0.00 0.00 0.00 10 1 0.08 0.01 0.00 0.13 0.40 0.40 0.03 0.01 0.02 11 1 0.04 -0.04 0.05 -0.04 -0.29 0.48 -0.01 -0.01 0.02 12 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 1 0.02 0.04 0.04 0.07 -0.03 -0.03 -0.01 -0.01 -0.01 14 1 0.03 0.03 0.00 -0.02 -0.08 0.02 0.00 -0.01 0.00 15 6 0.00 0.11 -0.08 0.00 0.00 -0.01 0.04 -0.01 0.00 16 1 0.08 -0.44 0.09 -0.01 -0.07 0.00 -0.31 -0.25 -0.13 17 1 0.08 -0.21 0.37 -0.10 0.03 0.04 -0.39 0.09 0.26 18 1 -0.18 -0.31 0.21 0.02 0.08 0.04 0.12 0.26 -0.09 19 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.16 -0.14 -0.18 -0.01 0.00 0.00 0.00 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1490.7212 1496.1060 1498.8012 Red. masses -- 1.0974 1.0829 1.0717 Frc consts -- 1.4368 1.4281 1.4185 IR Inten -- 7.2506 1.4956 3.6966 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 -0.01 0.00 0.02 0.04 0.31 0.03 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 3 1 0.00 0.00 0.00 -0.08 0.04 -0.05 -0.29 -0.03 -0.12 4 1 0.00 0.01 0.00 0.02 -0.02 -0.09 0.13 0.16 -0.39 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.04 0.01 6 6 -0.01 0.00 0.02 -0.02 0.00 -0.06 0.00 0.01 -0.02 7 1 0.01 -0.08 -0.08 0.20 0.29 0.32 -0.03 0.09 0.08 8 1 0.00 0.06 -0.08 -0.01 -0.28 0.40 0.05 -0.09 0.10 9 6 0.01 0.00 -0.01 -0.01 0.00 -0.04 0.00 0.00 -0.02 10 1 -0.06 0.03 0.02 0.13 0.24 0.24 0.02 0.12 0.11 11 1 0.01 -0.01 0.00 0.02 -0.20 0.29 0.02 -0.09 0.14 12 6 0.04 -0.07 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.38 0.43 0.41 -0.03 0.07 0.06 0.04 0.01 0.01 14 1 -0.07 0.57 -0.37 0.00 0.06 -0.05 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.01 -0.03 16 1 0.03 -0.02 0.02 -0.21 0.12 -0.12 0.42 -0.01 0.22 17 1 -0.03 0.02 -0.01 0.17 -0.12 0.06 -0.03 0.14 -0.23 18 1 0.00 0.03 0.04 0.02 -0.17 -0.30 -0.08 0.11 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.00 0.01 -0.02 0.02 0.02 0.06 -0.04 -0.05 21 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1511.6096 1519.1795 3016.8241 Red. masses -- 1.0752 1.0671 1.0682 Frc consts -- 1.4474 1.4510 5.7279 IR Inten -- 6.6047 8.7429 31.2642 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.24 0.36 0.34 0.02 0.05 0.00 -0.06 0.04 2 6 0.02 -0.03 0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 3 1 -0.29 0.40 -0.28 -0.20 -0.06 -0.08 0.01 0.00 -0.02 4 1 0.04 -0.18 -0.32 0.12 0.23 -0.31 -0.03 0.01 -0.01 5 6 0.04 -0.04 0.03 -0.02 0.00 0.04 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 0.00 0.03 0.00 -0.04 0.06 7 1 -0.05 -0.02 -0.03 -0.16 -0.18 -0.21 0.09 0.71 -0.61 8 1 0.02 0.02 -0.04 -0.04 0.20 -0.26 -0.11 -0.24 -0.13 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 -0.05 0.03 -0.02 -0.01 -0.01 -0.05 0.05 11 1 0.03 0.03 -0.06 0.02 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 14 1 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 15 6 0.02 0.01 -0.01 -0.01 0.03 0.01 0.00 0.00 0.00 16 1 -0.24 -0.24 -0.10 -0.12 0.19 -0.09 0.01 0.00 -0.01 17 1 -0.27 0.03 0.24 0.36 -0.22 0.05 0.01 0.01 0.01 18 1 0.08 0.18 -0.09 -0.05 -0.36 -0.28 -0.02 0.01 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 -0.06 -0.07 0.02 -0.02 -0.03 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3038.9539 3059.4066 3062.6820 Red. masses -- 1.0388 1.0385 1.0592 Frc consts -- 5.6521 5.7271 5.8538 IR Inten -- 23.4108 7.4737 11.8945 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.60 -0.44 0.00 0.05 -0.03 0.00 0.07 -0.05 2 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.23 0.10 0.41 -0.02 0.01 0.04 0.01 0.00 -0.01 4 1 0.42 -0.12 0.09 0.03 -0.01 0.01 0.03 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.05 -0.05 0.00 0.04 -0.04 0.00 -0.03 0.03 8 1 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.04 -0.08 -0.05 9 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.02 -0.06 10 1 0.00 0.00 0.00 0.02 0.15 -0.14 -0.05 -0.35 0.32 11 1 -0.01 -0.04 -0.02 -0.09 -0.22 -0.12 0.25 0.64 0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.06 0.07 14 1 0.00 0.00 0.00 -0.03 0.02 0.04 0.10 -0.05 -0.12 15 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.02 -0.01 16 1 0.03 -0.01 -0.05 -0.25 0.10 0.44 -0.08 0.03 0.15 17 1 0.03 0.05 0.03 -0.26 -0.42 -0.27 -0.10 -0.16 -0.10 18 1 -0.06 0.02 -0.01 0.51 -0.14 0.11 0.19 -0.05 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3079.1421 3092.3168 3112.3704 Red. masses -- 1.0588 1.0919 1.0987 Frc consts -- 5.9147 6.1518 6.2707 IR Inten -- 22.0611 5.6201 35.0726 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 -0.47 0.33 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 3 1 0.00 0.00 0.00 -0.02 0.01 0.03 -0.29 0.15 0.51 4 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.32 -0.08 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.07 -0.02 0.01 0.02 0.00 7 1 0.00 0.00 0.00 0.01 0.16 -0.15 -0.01 -0.07 0.07 8 1 -0.02 -0.04 -0.02 0.32 0.69 0.43 -0.07 -0.16 -0.10 9 6 0.00 -0.01 0.02 0.01 0.03 -0.02 0.01 0.03 -0.01 10 1 0.02 0.18 -0.18 -0.03 -0.26 0.25 -0.03 -0.21 0.20 11 1 -0.02 -0.05 -0.03 -0.04 -0.10 -0.06 -0.06 -0.14 -0.09 12 6 -0.03 0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 13 1 -0.03 -0.47 0.55 0.00 -0.04 0.05 0.00 0.00 0.00 14 1 0.39 -0.20 -0.46 0.08 -0.04 -0.10 0.06 -0.03 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.04 17 1 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.03 -0.04 -0.02 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3115.0900 3133.6867 3138.6512 Red. masses -- 1.1008 1.1025 1.1029 Frc consts -- 6.2935 6.3786 6.4014 IR Inten -- 16.1960 9.0307 27.0700 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.21 -0.15 -0.02 -0.07 0.06 0.00 -0.04 0.03 2 6 0.01 -0.02 0.03 -0.08 0.03 0.02 -0.02 0.01 0.00 3 1 0.11 -0.06 -0.19 0.25 -0.12 -0.47 0.06 -0.03 -0.11 4 1 -0.24 0.06 -0.05 0.69 -0.18 0.16 0.20 -0.05 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.10 0.09 0.00 -0.01 0.01 0.00 0.01 -0.01 8 1 -0.11 -0.24 -0.15 -0.02 -0.04 -0.02 0.01 0.02 0.01 9 6 0.02 0.07 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.05 -0.44 0.44 -0.01 -0.05 0.05 0.00 0.00 0.00 11 1 -0.17 -0.42 -0.24 -0.03 -0.07 -0.04 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 0.03 -0.03 14 1 0.12 -0.07 -0.14 0.03 -0.02 -0.04 0.03 -0.01 -0.03 15 6 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.07 -0.03 -0.04 16 1 0.02 -0.01 -0.04 -0.09 0.04 0.17 -0.06 0.01 0.07 17 1 -0.01 -0.01 0.00 -0.04 -0.07 -0.05 0.31 0.53 0.33 18 1 0.07 -0.02 0.02 -0.27 0.08 -0.06 0.61 -0.19 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3141.0372 3143.0071 3881.3856 Red. masses -- 1.1085 1.1028 1.0661 Frc consts -- 6.4439 6.4183 9.4628 IR Inten -- 5.8617 36.5956 17.4814 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 1 0.05 -0.02 -0.09 -0.07 0.04 0.14 0.00 0.00 0.00 4 1 0.12 -0.03 0.03 -0.15 0.04 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.10 0.10 -0.01 -0.11 0.11 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.00 0.00 0.00 12 6 0.04 0.02 -0.08 0.01 0.01 -0.03 0.00 0.00 0.00 13 1 -0.02 -0.41 0.47 -0.01 -0.17 0.20 0.00 0.00 0.00 14 1 -0.40 0.21 0.46 -0.17 0.09 0.19 0.00 0.00 0.00 15 6 -0.02 0.02 0.02 0.04 -0.04 -0.06 0.00 0.00 0.00 16 1 0.15 -0.06 -0.26 -0.35 0.14 0.64 0.00 0.00 0.00 17 1 -0.06 -0.08 -0.05 0.16 0.25 0.15 0.00 0.00 0.00 18 1 0.17 -0.05 0.04 -0.32 0.09 -0.08 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.77 0.64 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 597.688032411.427532521.62812 X 0.99992 -0.00916 0.00888 Y 0.00961 0.99856 -0.05272 Z -0.00838 0.05280 0.99857 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14491 0.03592 0.03435 Rotational constants (GHZ): 3.01954 0.74841 0.71570 Zero-point vibrational energy 501064.6 (Joules/Mol) 119.75730 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.38 80.27 144.50 209.55 285.46 (Kelvin) 335.35 361.13 389.01 415.36 505.55 514.56 596.42 662.55 678.50 739.91 818.52 1087.71 1126.85 1257.33 1312.87 1354.49 1364.17 1421.01 1452.64 1494.24 1554.50 1588.30 1667.50 1730.44 1745.16 1792.96 1844.39 1864.47 1910.20 1936.18 1996.76 2013.05 2036.13 2039.06 2064.83 2132.81 2137.05 2144.81 2152.56 2156.44 2174.87 2185.76 4340.53 4372.37 4401.80 4406.51 4430.19 4449.15 4478.00 4481.91 4508.67 4515.81 4519.25 4522.08 5584.44 Zero-point correction= 0.190845 (Hartree/Particle) Thermal correction to Energy= 0.201833 Thermal correction to Enthalpy= 0.202777 Thermal correction to Gibbs Free Energy= 0.152999 Sum of electronic and zero-point Energies= -461.854482 Sum of electronic and thermal Energies= -461.843495 Sum of electronic and thermal Enthalpies= -461.842551 Sum of electronic and thermal Free Energies= -461.892329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.652 39.528 104.767 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.676 Vibrational 124.875 33.566 33.144 Vibration 1 0.593 1.984 5.913 Vibration 2 0.596 1.975 4.601 Vibration 3 0.604 1.949 3.446 Vibration 4 0.617 1.907 2.728 Vibration 5 0.637 1.842 2.148 Vibration 6 0.654 1.790 1.855 Vibration 7 0.663 1.761 1.724 Vibration 8 0.674 1.728 1.594 Vibration 9 0.685 1.695 1.482 Vibration 10 0.728 1.572 1.160 Vibration 11 0.733 1.560 1.132 Vibration 12 0.778 1.439 0.911 Vibration 13 0.818 1.338 0.765 Vibration 14 0.829 1.313 0.733 Vibration 15 0.869 1.218 0.623 Vibration 16 0.925 1.099 0.506 Q Log10(Q) Ln(Q) Total Bot 0.422279D-70 -70.374400 -162.043045 Total V=0 0.255982D+18 17.408209 40.083883 Vib (Bot) 0.512687D-84 -84.290147 -194.085237 Vib (Bot) 1 0.719911D+01 0.857279 1.973958 Vib (Bot) 2 0.370337D+01 0.568597 1.309242 Vib (Bot) 3 0.204332D+01 0.310336 0.714575 Vib (Bot) 4 0.139393D+01 0.144242 0.332129 Vib (Bot) 5 0.100559D+01 0.002423 0.005579 Vib (Bot) 6 0.843866D+00 -0.073726 -0.169761 Vib (Bot) 7 0.777222D+00 -0.109455 -0.252029 Vib (Bot) 8 0.714654D+00 -0.145904 -0.335957 Vib (Bot) 9 0.662899D+00 -0.178553 -0.411133 Vib (Bot) 10 0.524605D+00 -0.280168 -0.645110 Vib (Bot) 11 0.513305D+00 -0.289625 -0.666885 Vib (Bot) 12 0.425348D+00 -0.371255 -0.854847 Vib (Bot) 13 0.369204D+00 -0.432734 -0.996406 Vib (Bot) 14 0.357201D+00 -0.447088 -1.029458 Vib (Bot) 15 0.315523D+00 -0.500968 -1.153523 Vib (Bot) 16 0.270825D+00 -0.567312 -1.306283 Vib (V=0) 0.310786D+04 3.492462 8.041690 Vib (V=0) 1 0.771646D+01 0.887418 2.043355 Vib (V=0) 2 0.423697D+01 0.627055 1.443848 Vib (V=0) 3 0.260360D+01 0.415575 0.956896 Vib (V=0) 4 0.198089D+01 0.296861 0.683548 Vib (V=0) 5 0.162304D+01 0.210329 0.484301 Vib (V=0) 6 0.148087D+01 0.170518 0.392631 Vib (V=0) 7 0.142416D+01 0.153559 0.353583 Vib (V=0) 8 0.137220D+01 0.137417 0.316414 Vib (V=0) 9 0.133032D+01 0.123957 0.285421 Vib (V=0) 10 0.122471D+01 0.088035 0.202707 Vib (V=0) 11 0.121658D+01 0.085139 0.196041 Vib (V=0) 12 0.115645D+01 0.063125 0.145351 Vib (V=0) 13 0.112154D+01 0.049815 0.114702 Vib (V=0) 14 0.111449D+01 0.047074 0.108393 Vib (V=0) 15 0.109123D+01 0.037917 0.087307 Vib (V=0) 16 0.106864D+01 0.028830 0.066382 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.682435D+06 5.834061 13.433423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000683 0.000001896 -0.000001923 2 6 -0.000000347 0.000001443 0.000008123 3 1 0.000002831 -0.000002332 0.000000102 4 1 0.000002629 0.000000329 -0.000000206 5 6 0.000024572 -0.000008097 -0.000026482 6 6 -0.000010384 0.000004831 0.000006577 7 1 0.000000917 0.000001352 -0.000000094 8 1 -0.000000918 0.000000343 -0.000001824 9 6 0.000005738 -0.000001340 0.000002696 10 1 -0.000000786 -0.000002718 -0.000001902 11 1 -0.000001803 0.000000128 -0.000000232 12 6 -0.000007502 -0.000016334 -0.000002959 13 1 -0.000000641 -0.000002805 0.000002017 14 1 -0.000001314 0.000002543 0.000007400 15 6 -0.000001462 0.000000873 0.000001918 16 1 -0.000002469 0.000000171 0.000000110 17 1 -0.000000751 -0.000002244 -0.000002507 18 1 0.000001864 0.000000249 -0.000004249 19 8 -0.000018917 -0.000001779 0.000017725 20 1 0.000004347 0.000009373 -0.000002396 21 8 0.000007133 0.000024794 -0.000018210 22 8 -0.000002052 -0.000010675 0.000016316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026482 RMS 0.000008098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022138 RMS 0.000003991 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 --- 0.00094 0.00176 0.00264 0.00308 0.00350 Eigenvalues --- 0.00438 0.00483 0.03336 0.03728 0.03796 Eigenvalues --- 0.03849 0.04442 0.04489 0.04541 0.04548 Eigenvalues --- 0.04563 0.04764 0.05809 0.06657 0.06779 Eigenvalues --- 0.07118 0.07687 0.09325 0.10228 0.12093 Eigenvalues --- 0.12362 0.12526 0.13005 0.13200 0.13490 Eigenvalues --- 0.14413 0.14788 0.16288 0.18191 0.19205 Eigenvalues --- 0.19614 0.22411 0.23188 0.26049 0.27591 Eigenvalues --- 0.28213 0.29610 0.30467 0.31828 0.32544 Eigenvalues --- 0.33099 0.33464 0.33694 0.33966 0.34190 Eigenvalues --- 0.34239 0.34268 0.34450 0.34655 0.34788 Eigenvalues --- 0.34958 0.35248 0.37521 0.53753 0.54237 Angle between quadratic step and forces= 76.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039121 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06515 0.00000 0.00000 -0.00001 -0.00001 2.06514 R2 2.06003 0.00000 0.00000 0.00001 0.00001 2.06004 R3 2.05848 0.00000 0.00000 -0.00001 -0.00001 2.05847 R4 2.88575 -0.00001 0.00000 -0.00002 -0.00002 2.88573 R5 2.90209 -0.00001 0.00000 -0.00005 -0.00005 2.90204 R6 2.87545 0.00000 0.00000 -0.00001 -0.00001 2.87544 R7 2.69921 0.00002 0.00000 0.00009 0.00009 2.69930 R8 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 R9 2.06208 0.00000 0.00000 0.00000 0.00000 2.06207 R10 2.88132 0.00000 0.00000 0.00002 0.00002 2.88134 R11 2.06096 0.00000 0.00000 0.00000 0.00000 2.06097 R12 2.06358 0.00000 0.00000 0.00000 0.00000 2.06358 R13 2.86158 0.00000 0.00000 -0.00002 -0.00002 2.86156 R14 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R15 2.05791 -0.00001 0.00000 -0.00002 -0.00002 2.05789 R16 2.73715 0.00001 0.00000 0.00006 0.00006 2.73721 R17 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05821 R18 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05902 R19 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R20 1.81129 -0.00001 0.00000 -0.00001 -0.00001 1.81128 R21 2.45916 -0.00002 0.00000 -0.00005 -0.00005 2.45911 A1 1.88544 0.00000 0.00000 0.00000 0.00000 1.88544 A2 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A3 1.93350 0.00000 0.00000 0.00002 0.00002 1.93351 A4 1.88874 0.00000 0.00000 0.00001 0.00001 1.88875 A5 1.94981 0.00000 0.00000 0.00000 0.00000 1.94980 A6 1.91345 0.00000 0.00000 -0.00002 -0.00002 1.91343 A7 1.95128 0.00000 0.00000 0.00001 0.00001 1.95129 A8 1.93274 0.00000 0.00000 0.00003 0.00003 1.93276 A9 1.90815 0.00000 0.00000 -0.00004 -0.00004 1.90811 A10 1.94997 0.00000 0.00000 0.00003 0.00003 1.95000 A11 1.88669 0.00000 0.00000 0.00001 0.00001 1.88670 A12 1.83013 0.00000 0.00000 -0.00004 -0.00004 1.83009 A13 1.88447 0.00000 0.00000 0.00002 0.00002 1.88449 A14 1.87527 0.00000 0.00000 0.00005 0.00005 1.87532 A15 2.02308 -0.00001 0.00000 -0.00004 -0.00004 2.02303 A16 1.86168 0.00000 0.00000 0.00002 0.00002 1.86170 A17 1.89750 0.00000 0.00000 -0.00005 -0.00005 1.89744 A18 1.91520 0.00000 0.00000 0.00002 0.00002 1.91523 A19 1.93758 0.00000 0.00000 0.00002 0.00002 1.93760 A20 1.93128 0.00000 0.00000 -0.00003 -0.00003 1.93125 A21 1.97223 0.00000 0.00000 -0.00001 -0.00001 1.97223 A22 1.86680 0.00000 0.00000 -0.00003 -0.00003 1.86676 A23 1.88376 0.00000 0.00000 0.00002 0.00002 1.88378 A24 1.86760 0.00000 0.00000 0.00003 0.00003 1.86763 A25 1.95649 0.00000 0.00000 0.00002 0.00002 1.95651 A26 1.95228 0.00000 0.00000 0.00003 0.00003 1.95231 A27 1.95140 0.00000 0.00000 -0.00005 -0.00005 1.95136 A28 1.91760 0.00000 0.00000 0.00000 0.00000 1.91761 A29 1.80890 0.00000 0.00000 0.00002 0.00002 1.80892 A30 1.87019 0.00000 0.00000 -0.00004 -0.00004 1.87015 A31 1.94324 0.00000 0.00000 0.00002 0.00002 1.94325 A32 1.92641 0.00000 0.00000 -0.00002 -0.00002 1.92639 A33 1.91283 0.00000 0.00000 0.00002 0.00002 1.91285 A34 1.89786 0.00000 0.00000 0.00001 0.00001 1.89787 A35 1.89035 0.00000 0.00000 -0.00003 -0.00003 1.89032 A36 1.89206 0.00000 0.00000 0.00000 0.00000 1.89206 A37 1.89813 0.00000 0.00000 -0.00001 -0.00001 1.89812 A38 1.94632 0.00001 0.00000 0.00003 0.00003 1.94635 D1 0.94891 0.00000 0.00000 0.00001 0.00001 0.94892 D2 3.13564 0.00000 0.00000 0.00007 0.00007 3.13571 D3 -1.13957 0.00000 0.00000 0.00001 0.00001 -1.13956 D4 -1.15409 0.00000 0.00000 -0.00001 -0.00001 -1.15410 D5 1.03264 0.00000 0.00000 0.00006 0.00006 1.03270 D6 3.04061 0.00000 0.00000 0.00000 0.00000 3.04061 D7 3.03546 0.00000 0.00000 0.00000 0.00000 3.03546 D8 -1.06099 0.00000 0.00000 0.00006 0.00006 -1.06093 D9 0.94698 0.00000 0.00000 0.00001 0.00001 0.94699 D10 -1.07457 0.00000 0.00000 -0.00035 -0.00035 -1.07492 D11 -3.07659 0.00000 0.00000 -0.00040 -0.00040 -3.07700 D12 1.05802 0.00000 0.00000 -0.00044 -0.00044 1.05758 D13 3.03144 0.00000 0.00000 -0.00041 -0.00041 3.03103 D14 1.02942 0.00000 0.00000 -0.00047 -0.00047 1.02895 D15 -1.11915 0.00000 0.00000 -0.00050 -0.00050 -1.11966 D16 1.02650 0.00000 0.00000 -0.00039 -0.00039 1.02611 D17 -0.97553 0.00000 0.00000 -0.00044 -0.00044 -0.97597 D18 -3.12410 0.00000 0.00000 -0.00047 -0.00047 -3.12458 D19 -1.02474 0.00000 0.00000 -0.00005 -0.00005 -1.02479 D20 -3.13425 0.00000 0.00000 -0.00006 -0.00006 -3.13431 D21 1.06630 0.00000 0.00000 -0.00006 -0.00006 1.06624 D22 1.16272 0.00000 0.00000 0.00000 0.00000 1.16272 D23 -0.94679 0.00000 0.00000 -0.00001 -0.00001 -0.94679 D24 -3.02942 0.00000 0.00000 -0.00001 -0.00001 -3.02943 D25 -3.08100 0.00000 0.00000 0.00000 0.00000 -3.08099 D26 1.09268 0.00000 0.00000 -0.00001 -0.00001 1.09267 D27 -0.98995 0.00000 0.00000 -0.00001 -0.00001 -0.98996 D28 1.06488 0.00000 0.00000 0.00117 0.00117 1.06605 D29 -1.06296 0.00001 0.00000 0.00117 0.00117 -1.06178 D30 3.13779 0.00000 0.00000 0.00116 0.00116 3.13895 D31 0.99068 0.00000 0.00000 -0.00020 -0.00020 0.99047 D32 -1.07936 0.00000 0.00000 -0.00016 -0.00016 -1.07952 D33 3.10994 0.00000 0.00000 -0.00017 -0.00017 3.10977 D34 3.11635 0.00000 0.00000 -0.00025 -0.00025 3.11610 D35 1.04631 0.00000 0.00000 -0.00020 -0.00020 1.04610 D36 -1.04758 0.00000 0.00000 -0.00022 -0.00022 -1.04780 D37 -1.13681 0.00000 0.00000 -0.00025 -0.00025 -1.13707 D38 3.07633 0.00000 0.00000 -0.00021 -0.00021 3.07613 D39 0.98245 0.00000 0.00000 -0.00022 -0.00022 0.98223 D40 0.91066 0.00000 0.00000 -0.00010 -0.00010 0.91056 D41 3.07359 0.00000 0.00000 -0.00006 -0.00006 3.07353 D42 -1.11200 0.00000 0.00000 -0.00011 -0.00011 -1.11211 D43 3.06004 0.00000 0.00000 -0.00007 -0.00007 3.05998 D44 -1.06021 0.00000 0.00000 -0.00002 -0.00002 -1.06023 D45 1.03739 0.00000 0.00000 -0.00008 -0.00008 1.03731 D46 -1.21937 0.00000 0.00000 -0.00008 -0.00008 -1.21945 D47 0.94356 0.00000 0.00000 -0.00004 -0.00004 0.94353 D48 3.04116 0.00000 0.00000 -0.00009 -0.00009 3.04107 D49 -1.23037 0.00000 0.00000 -0.00018 -0.00018 -1.23055 D50 2.94209 0.00000 0.00000 -0.00020 -0.00020 2.94189 D51 0.91462 0.00000 0.00000 -0.00020 -0.00020 0.91443 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.250167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5271 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5357 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5216 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4284 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0963 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5247 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5143 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4484 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0278 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3663 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7812 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.217 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.7158 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6325 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.7999 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7376 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3288 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7253 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0993 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.8586 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9722 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.445 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.9137 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6667 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7185 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7331 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.0153 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6542 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.0005 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9596 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.9315 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.0056 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0987 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8571 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.8071 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.8707 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.6423 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1538 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.3393 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3749 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.5972 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7396 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.3091 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4071 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7547 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5159 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.3688 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.6592 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.2925 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.1246 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.1659 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.2141 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.9192 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.7903 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.2579 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -61.5682 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -176.2759 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 60.62 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 173.689 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 58.9814 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -64.1228 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 58.8139 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -55.8937 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -178.9979 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.7135 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.5794 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 61.0945 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.619 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.2469 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.573 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.5281 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.606 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -56.7202 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.0132 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -60.9029 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.7822 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.7616 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -61.8429 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.1862 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.5536 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 59.9491 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.0218 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.1346 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 176.2609 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.2901 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 52.177 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 176.1037 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -63.7128 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 175.3276 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -60.7457 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 59.4379 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -69.8646 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 54.0621 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 174.2457 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -70.495 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 168.5694 -DE/DX = 0.0 ! ! 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Job cpu time: 7 days 2 hours 24 minutes 12.9 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 13:04:12 2018.