Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496737/Gau-83202.inp" -scrdir="/scratch/9496737/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 83216. 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-r026-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; ---- M026 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.70599 1.7073 -1.40683 6 -1.88563 1.53576 -0.34097 1 -1.15268 2.10988 0.23477 1 -2.87723 1.93394 -0.09352 6 -1.81871 0.03495 -0.02132 6 -0.48875 -0.59671 -0.48064 1 -0.41254 -0.43771 -1.56371 1 -0.57748 -1.68034 -0.33208 6 0.77893 -0.07698 0.21131 1 0.73909 -0.26308 1.29072 1 0.89106 1.00284 0.06753 6 2.02206 -0.75613 -0.35021 1 2.02411 -1.83472 -0.16607 1 2.15903 -0.55973 -1.41716 6 -2.10018 -0.22441 1.46628 1 -1.38224 0.28984 2.11313 1 -2.06241 -1.29694 1.68161 1 -3.09893 0.14098 1.73404 8 -2.79927 -0.66445 -0.8182 1 -3.67685 -0.31776 -0.60667 8 3.22889 -0.29179 0.33272 8 3.58121 0.91957 -0.06983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0968 estimate D2E/DX2 ! ! R4 R(2,5) 1.5359 estimate D2E/DX2 ! ! R5 R(5,6) 1.5423 estimate D2E/DX2 ! ! R6 R(5,15) 1.5361 estimate D2E/DX2 ! ! R7 R(5,19) 1.4442 estimate D2E/DX2 ! ! R8 R(6,7) 1.0973 estimate D2E/DX2 ! ! R9 R(6,8) 1.0974 estimate D2E/DX2 ! ! R10 R(6,9) 1.5349 estimate D2E/DX2 ! ! R11 R(9,10) 1.0961 estimate D2E/DX2 ! ! R12 R(9,11) 1.0951 estimate D2E/DX2 ! ! R13 R(9,12) 1.5238 estimate D2E/DX2 ! ! R14 R(12,13) 1.0942 estimate D2E/DX2 ! ! R15 R(12,14) 1.0935 estimate D2E/DX2 ! ! R16 R(12,21) 1.4623 estimate D2E/DX2 ! ! R17 R(15,16) 1.0947 estimate D2E/DX2 ! ! R18 R(15,17) 1.0946 estimate D2E/DX2 ! ! R19 R(15,18) 1.0967 estimate D2E/DX2 ! ! R20 R(19,20) 0.967 estimate D2E/DX2 ! ! R21 R(21,22) 1.3242 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6696 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1322 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4069 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.2339 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.953 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3139 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.0724 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.0112 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.1957 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.165 estimate D2E/DX2 ! ! A11 A(6,5,19) 102.875 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.159 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.1263 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.1204 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.0564 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3984 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.7878 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.8844 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.8822 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.0545 estimate D2E/DX2 ! ! A21 A(6,9,12) 110.9002 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.4844 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.4748 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.9124 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.2626 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.4388 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.0785 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.939 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.4662 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.1739 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.8864 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.4656 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3087 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7496 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.2472 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.0506 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7755 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5968 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.9812 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.73 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.3333 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.2307 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.0582 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -179.5451 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.4397 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.2715 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.1252 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -59.1135 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -172.9438 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 63.9105 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 175.2267 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 61.3964 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -61.7493 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 58.0566 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -55.7737 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -178.9194 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -59.3852 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 179.3054 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.9143 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.8523 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.4571 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -173.8482 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.8036 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 58.887 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -60.5041 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -59.7705 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -178.9626 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 61.7552 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 60.6297 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -58.8053 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -178.7906 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -177.7504 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 62.8146 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -57.1707 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -61.0593 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 179.5057 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 59.5204 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -63.0731 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 61.5186 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -178.3795 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 58.9235 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -176.4848 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -56.3829 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 175.0849 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -60.3233 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 59.7785 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -75.9236 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 163.4265 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 47.2569 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 -1.705988 1.707302 -1.406828 2 6 0 -1.885629 1.535763 -0.340970 3 1 0 -1.152678 2.109882 0.234765 4 1 0 -2.877234 1.933942 -0.093519 5 6 0 -1.818705 0.034945 -0.021323 6 6 0 -0.488747 -0.596705 -0.480635 7 1 0 -0.412543 -0.437708 -1.563709 8 1 0 -0.577479 -1.680337 -0.332078 9 6 0 0.778928 -0.076977 0.211314 10 1 0 0.739085 -0.263078 1.290716 11 1 0 0.891056 1.002841 0.067530 12 6 0 2.022064 -0.756131 -0.350212 13 1 0 2.024108 -1.834723 -0.166073 14 1 0 2.159032 -0.559727 -1.417155 15 6 0 -2.100176 -0.224414 1.466279 16 1 0 -1.382237 0.289835 2.113126 17 1 0 -2.062407 -1.296944 1.681613 18 1 0 -3.098930 0.140976 1.734039 19 8 0 -2.799265 -0.664451 -0.818196 20 1 0 -3.676846 -0.317758 -0.606669 21 8 0 3.228888 -0.291788 0.332719 22 8 0 3.581208 0.919565 -0.069833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094418 0.000000 3 H 1.778497 1.094669 0.000000 4 H 1.774250 1.096840 1.764318 0.000000 5 C 2.174651 1.535939 2.194205 2.175290 0.000000 6 C 2.765494 2.553078 2.877189 3.501272 1.542316 7 H 2.509717 2.749484 3.205078 3.723021 2.140011 8 H 3.728903 3.471978 3.875297 4.290547 2.139954 9 C 3.460758 3.163196 2.917877 4.183807 2.610430 10 H 4.139749 3.575941 3.213213 4.452052 2.890078 11 H 3.068328 2.856721 2.330312 3.884958 2.878806 12 C 4.591657 4.530224 4.316852 5.595132 3.935159 13 H 5.291411 5.164960 5.080605 6.183143 4.275959 14 H 4.480838 4.680655 4.563231 5.773593 4.257273 15 C 3.484488 2.531877 2.804161 2.774038 1.536051 16 H 3.808425 2.797915 2.625549 3.131675 2.193478 17 H 4.323308 3.485157 3.811488 3.775402 2.175617 18 H 3.776071 2.779063 3.148382 2.569795 2.175204 19 O 2.677117 2.429695 3.393656 2.698682 1.444181 20 H 2.936904 2.591253 3.601787 2.443943 1.979828 21 O 5.601374 5.472850 4.997573 6.513085 5.070532 22 O 5.510220 5.508132 4.890737 6.537660 5.472108 6 7 8 9 10 6 C 0.000000 7 H 1.097331 0.000000 8 H 1.097361 1.757341 0.000000 9 C 1.534898 2.168049 2.169304 0.000000 10 H 2.180955 3.082934 2.524960 1.096052 0.000000 11 H 2.182404 2.536827 3.084757 1.095104 1.766870 12 C 2.519246 2.738846 2.759005 1.523794 2.140510 13 H 2.818879 3.137245 2.611446 2.186908 2.498717 14 H 2.808767 2.578636 3.149865 2.188526 3.071940 15 C 2.554560 3.474828 2.769911 3.144187 2.844946 16 H 2.883032 3.871530 3.241641 2.902081 2.341384 17 H 2.764427 3.740649 2.531196 3.423928 3.011650 18 H 3.501715 4.292632 3.734131 4.171807 3.884605 19 O 2.336029 2.510706 2.490917 3.769414 4.138663 20 H 3.202760 3.403820 3.396778 4.536628 4.806611 21 O 3.817765 4.108254 4.105905 2.462354 2.667902 22 O 4.362610 4.474808 4.911511 2.987459 3.365620 11 12 13 14 15 11 H 0.000000 12 C 2.132527 0.000000 13 H 3.064335 1.094199 0.000000 14 H 2.500734 1.093482 1.791375 0.000000 15 C 3.522800 4.535992 4.718833 5.154365 0.000000 16 H 3.140175 4.330282 4.616458 5.072004 1.094669 17 H 4.076422 4.593876 4.516941 5.288327 1.094585 18 H 4.409087 5.601204 5.810278 6.169860 1.096684 19 O 4.145219 4.844856 5.005969 4.995441 2.429235 20 H 4.802526 5.721496 5.915757 5.896856 2.606092 21 O 2.685488 1.462338 2.020133 2.068440 5.448708 22 O 2.694944 2.305970 3.165427 2.454825 5.995536 16 17 18 19 20 16 H 0.000000 17 H 1.779523 0.000000 18 H 1.764341 1.773342 0.000000 19 O 3.392828 2.681800 2.693031 0.000000 20 H 3.609942 2.966724 2.454249 0.967000 0.000000 21 O 4.977008 5.552266 6.495557 6.148342 6.969382 22 O 5.458723 6.311170 6.963074 6.616615 7.382311 21 22 21 O 0.000000 22 O 1.324218 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 -1.705988 1.707302 -1.406828 2 6 0 -1.885629 1.535763 -0.340970 3 1 0 -1.152678 2.109882 0.234765 4 1 0 -2.877234 1.933942 -0.093519 5 6 0 -1.818705 0.034945 -0.021323 6 6 0 -0.488747 -0.596705 -0.480635 7 1 0 -0.412543 -0.437708 -1.563709 8 1 0 -0.577479 -1.680337 -0.332078 9 6 0 0.778928 -0.076977 0.211314 10 1 0 0.739085 -0.263078 1.290716 11 1 0 0.891056 1.002841 0.067530 12 6 0 2.022064 -0.756131 -0.350212 13 1 0 2.024108 -1.834723 -0.166073 14 1 0 2.159032 -0.559727 -1.417155 15 6 0 -2.100176 -0.224414 1.466279 16 1 0 -1.382237 0.289835 2.113126 17 1 0 -2.062407 -1.296944 1.681613 18 1 0 -3.098930 0.140976 1.734039 19 8 0 -2.799265 -0.664451 -0.818196 20 1 0 -3.676846 -0.317758 -0.606669 21 8 0 3.228888 -0.291788 0.332719 22 8 0 3.581208 0.919565 -0.069833 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4533787 0.6259315 0.6112540 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 475.9798551351 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 = 475.9653546572 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-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) = -462.044283252 A.U. after 18 cycles NFock= 18 Conv=0.86D-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 -- -19.37288 -19.32455 -19.25577 -10.35822 -10.35587 Alpha occ. eigenvalues -- -10.30293 -10.29541 -10.28496 -10.28446 -1.29222 Alpha occ. eigenvalues -- -1.12722 -0.98707 -0.91509 -0.86202 -0.79864 Alpha occ. eigenvalues -- -0.78447 -0.72255 -0.66077 -0.61167 -0.60070 Alpha occ. eigenvalues -- -0.59664 -0.57714 -0.56087 -0.54998 -0.52727 Alpha occ. eigenvalues -- -0.50887 -0.48899 -0.47909 -0.46358 -0.45718 Alpha occ. eigenvalues -- -0.44549 -0.44482 -0.42729 -0.40969 -0.37216 Alpha occ. eigenvalues -- -0.36697 -0.36653 Alpha virt. eigenvalues -- 0.02596 0.03504 0.03723 0.04159 0.05058 Alpha virt. eigenvalues -- 0.05208 0.05863 0.05928 0.06266 0.07245 Alpha virt. eigenvalues -- 0.07989 0.08294 0.09411 0.09586 0.10540 Alpha virt. eigenvalues -- 0.11031 0.11409 0.11738 0.11806 0.12437 Alpha virt. eigenvalues -- 0.12631 0.13150 0.13698 0.13778 0.14152 Alpha virt. eigenvalues -- 0.14749 0.14924 0.15195 0.15567 0.16535 Alpha virt. eigenvalues -- 0.17085 0.17357 0.17993 0.18233 0.18913 Alpha virt. eigenvalues -- 0.19147 0.20268 0.20617 0.21082 0.21520 Alpha virt. eigenvalues -- 0.22165 0.22539 0.22626 0.23033 0.23835 Alpha virt. eigenvalues -- 0.24266 0.24701 0.25178 0.25850 0.26171 Alpha virt. eigenvalues -- 0.26496 0.26601 0.27589 0.28032 0.28282 Alpha virt. eigenvalues -- 0.28680 0.29220 0.29378 0.30373 0.30554 Alpha virt. eigenvalues -- 0.30874 0.31207 0.31836 0.32508 0.32706 Alpha virt. eigenvalues -- 0.33284 0.33487 0.34781 0.35108 0.35249 Alpha virt. eigenvalues -- 0.36022 0.36190 0.36608 0.37378 0.37643 Alpha virt. eigenvalues -- 0.38095 0.38194 0.38628 0.39013 0.39205 Alpha virt. eigenvalues -- 0.39557 0.39751 0.40430 0.40671 0.41156 Alpha virt. eigenvalues -- 0.41396 0.42586 0.42742 0.43106 0.44052 Alpha virt. eigenvalues -- 0.44119 0.44534 0.44743 0.45181 0.45229 Alpha virt. eigenvalues -- 0.46409 0.47393 0.47876 0.48409 0.48896 Alpha virt. eigenvalues -- 0.49376 0.49430 0.49970 0.50402 0.50641 Alpha virt. eigenvalues -- 0.51258 0.51871 0.52737 0.53040 0.53288 Alpha virt. eigenvalues -- 0.54189 0.54637 0.54942 0.55221 0.55817 Alpha virt. eigenvalues -- 0.56913 0.57225 0.57398 0.58019 0.58674 Alpha virt. eigenvalues -- 0.59256 0.59751 0.60417 0.60568 0.61506 Alpha virt. eigenvalues -- 0.62402 0.62872 0.62965 0.63571 0.65041 Alpha virt. eigenvalues -- 0.65806 0.66212 0.67282 0.67548 0.67808 Alpha virt. eigenvalues -- 0.68616 0.69087 0.69782 0.70249 0.71364 Alpha virt. eigenvalues -- 0.71632 0.71920 0.72643 0.73500 0.74802 Alpha virt. eigenvalues -- 0.75242 0.75920 0.76539 0.77314 0.77661 Alpha virt. eigenvalues -- 0.77881 0.78323 0.79377 0.79680 0.80264 Alpha virt. eigenvalues -- 0.80957 0.81692 0.82409 0.83093 0.83680 Alpha virt. eigenvalues -- 0.84015 0.84155 0.85007 0.85374 0.85772 Alpha virt. eigenvalues -- 0.86541 0.87008 0.87979 0.88488 0.88544 Alpha virt. eigenvalues -- 0.89542 0.89772 0.90360 0.91128 0.91596 Alpha virt. eigenvalues -- 0.91840 0.92725 0.93670 0.94174 0.94532 Alpha virt. eigenvalues -- 0.94865 0.95156 0.95934 0.96145 0.97092 Alpha virt. eigenvalues -- 0.97702 0.98492 0.99140 1.00169 1.00310 Alpha virt. eigenvalues -- 1.01077 1.01814 1.02536 1.03624 1.03759 Alpha virt. eigenvalues -- 1.04223 1.04966 1.05698 1.05867 1.06483 Alpha virt. eigenvalues -- 1.07014 1.07134 1.07834 1.08968 1.09685 Alpha virt. eigenvalues -- 1.10146 1.10564 1.11607 1.12523 1.12623 Alpha virt. eigenvalues -- 1.13289 1.13480 1.14755 1.15070 1.15857 Alpha virt. eigenvalues -- 1.16011 1.17717 1.17909 1.18405 1.19118 Alpha virt. eigenvalues -- 1.20131 1.20598 1.20878 1.21176 1.22335 Alpha virt. eigenvalues -- 1.22800 1.22927 1.23696 1.24804 1.25837 Alpha virt. eigenvalues -- 1.26941 1.27575 1.29132 1.29720 1.30494 Alpha virt. eigenvalues -- 1.31275 1.31910 1.32612 1.33651 1.34348 Alpha virt. eigenvalues -- 1.35372 1.35503 1.37141 1.37342 1.37965 Alpha virt. eigenvalues -- 1.38275 1.39284 1.40693 1.41322 1.41637 Alpha virt. eigenvalues -- 1.42216 1.43340 1.44155 1.44544 1.45145 Alpha virt. eigenvalues -- 1.46642 1.47009 1.47488 1.47984 1.49110 Alpha virt. eigenvalues -- 1.49688 1.50543 1.51575 1.51978 1.52853 Alpha virt. eigenvalues -- 1.53312 1.54342 1.54950 1.55571 1.56025 Alpha virt. eigenvalues -- 1.56887 1.58006 1.58337 1.58542 1.59406 Alpha virt. eigenvalues -- 1.60277 1.61189 1.61474 1.62383 1.62555 Alpha virt. eigenvalues -- 1.63021 1.63512 1.63918 1.64942 1.65395 Alpha virt. eigenvalues -- 1.65755 1.66128 1.66846 1.67392 1.68622 Alpha virt. eigenvalues -- 1.69146 1.69342 1.69449 1.70867 1.71354 Alpha virt. eigenvalues -- 1.71787 1.72206 1.73413 1.74212 1.75040 Alpha virt. eigenvalues -- 1.76213 1.77072 1.78571 1.78773 1.79542 Alpha virt. eigenvalues -- 1.80465 1.81360 1.82930 1.83461 1.84292 Alpha virt. eigenvalues -- 1.85657 1.86446 1.86632 1.87126 1.88435 Alpha virt. eigenvalues -- 1.88845 1.88974 1.90169 1.91160 1.91704 Alpha virt. eigenvalues -- 1.92582 1.92937 1.93350 1.94876 1.95619 Alpha virt. eigenvalues -- 1.96281 1.97651 1.98139 1.99811 2.00213 Alpha virt. eigenvalues -- 2.00947 2.01529 2.02476 2.03591 2.04542 Alpha virt. eigenvalues -- 2.06456 2.06679 2.07795 2.07948 2.08468 Alpha virt. eigenvalues -- 2.10516 2.10771 2.11696 2.12551 2.13322 Alpha virt. eigenvalues -- 2.14339 2.15118 2.16012 2.17161 2.18190 Alpha virt. eigenvalues -- 2.18880 2.19233 2.19454 2.20524 2.21266 Alpha virt. eigenvalues -- 2.23535 2.23716 2.25032 2.26405 2.26880 Alpha virt. eigenvalues -- 2.27537 2.29414 2.30817 2.31626 2.32419 Alpha virt. eigenvalues -- 2.33923 2.34979 2.35570 2.36249 2.37811 Alpha virt. eigenvalues -- 2.38578 2.40177 2.41190 2.42126 2.44033 Alpha virt. eigenvalues -- 2.45714 2.47652 2.48677 2.49680 2.51039 Alpha virt. eigenvalues -- 2.53213 2.54889 2.55432 2.56458 2.58747 Alpha virt. eigenvalues -- 2.59896 2.62061 2.64427 2.66698 2.68317 Alpha virt. eigenvalues -- 2.68703 2.70757 2.72127 2.73871 2.74525 Alpha virt. eigenvalues -- 2.75975 2.79750 2.82269 2.84842 2.88075 Alpha virt. eigenvalues -- 2.90006 2.91893 2.93438 2.93966 2.96095 Alpha virt. eigenvalues -- 2.97436 3.00578 3.01890 3.01940 3.03138 Alpha virt. eigenvalues -- 3.05361 3.09233 3.10187 3.12525 3.16455 Alpha virt. eigenvalues -- 3.21266 3.24912 3.25773 3.26592 3.27496 Alpha virt. eigenvalues -- 3.29196 3.30443 3.30766 3.32244 3.33254 Alpha virt. eigenvalues -- 3.35489 3.36581 3.37123 3.39786 3.40610 Alpha virt. eigenvalues -- 3.42092 3.43258 3.45136 3.46450 3.47585 Alpha virt. eigenvalues -- 3.48445 3.49773 3.50465 3.51376 3.52185 Alpha virt. eigenvalues -- 3.53226 3.54006 3.55210 3.56151 3.58172 Alpha virt. eigenvalues -- 3.58895 3.60442 3.60804 3.61459 3.61711 Alpha virt. eigenvalues -- 3.63735 3.65277 3.66200 3.67430 3.68234 Alpha virt. eigenvalues -- 3.68996 3.69802 3.70750 3.71892 3.73633 Alpha virt. eigenvalues -- 3.73699 3.75458 3.76239 3.77324 3.79121 Alpha virt. eigenvalues -- 3.80840 3.81596 3.81751 3.82120 3.83686 Alpha virt. eigenvalues -- 3.83880 3.86639 3.87502 3.87580 3.88578 Alpha virt. eigenvalues -- 3.90070 3.90861 3.91557 3.92861 3.93384 Alpha virt. eigenvalues -- 3.95543 3.97488 3.97805 4.00233 4.01434 Alpha virt. eigenvalues -- 4.03203 4.04034 4.04300 4.05186 4.05977 Alpha virt. eigenvalues -- 4.06456 4.08166 4.08905 4.09733 4.12579 Alpha virt. eigenvalues -- 4.14007 4.14402 4.15094 4.17333 4.18619 Alpha virt. eigenvalues -- 4.19223 4.20087 4.20738 4.24048 4.24886 Alpha virt. eigenvalues -- 4.25555 4.26849 4.28753 4.30453 4.30496 Alpha virt. eigenvalues -- 4.33514 4.34743 4.36540 4.37601 4.37877 Alpha virt. eigenvalues -- 4.39144 4.41138 4.41867 4.44562 4.47122 Alpha virt. eigenvalues -- 4.47433 4.48430 4.49257 4.51474 4.53046 Alpha virt. eigenvalues -- 4.53474 4.54598 4.56757 4.56993 4.58486 Alpha virt. eigenvalues -- 4.60416 4.62266 4.62884 4.63204 4.64887 Alpha virt. eigenvalues -- 4.65256 4.66735 4.67505 4.68576 4.70945 Alpha virt. eigenvalues -- 4.71819 4.72256 4.74145 4.75844 4.76648 Alpha virt. eigenvalues -- 4.79900 4.81061 4.82370 4.84163 4.87097 Alpha virt. eigenvalues -- 4.87657 4.88549 4.90246 4.91872 4.92761 Alpha virt. eigenvalues -- 4.93810 4.96081 4.98244 4.99726 5.00611 Alpha virt. eigenvalues -- 5.01880 5.04808 5.05766 5.05956 5.09278 Alpha virt. eigenvalues -- 5.11455 5.11969 5.13352 5.13403 5.13990 Alpha virt. eigenvalues -- 5.16130 5.16456 5.18794 5.19070 5.19895 Alpha virt. eigenvalues -- 5.21322 5.24778 5.25663 5.26564 5.28101 Alpha virt. eigenvalues -- 5.29972 5.30708 5.31395 5.33089 5.36732 Alpha virt. eigenvalues -- 5.38644 5.39426 5.40738 5.43052 5.43689 Alpha virt. eigenvalues -- 5.44198 5.45734 5.47181 5.49700 5.51082 Alpha virt. eigenvalues -- 5.52565 5.56732 5.57489 5.60393 5.61406 Alpha virt. eigenvalues -- 5.61646 5.65433 5.68942 5.72390 5.75050 Alpha virt. eigenvalues -- 5.80226 5.80274 5.85041 5.86791 5.87371 Alpha virt. eigenvalues -- 5.88640 5.90928 5.93091 5.93858 5.95548 Alpha virt. eigenvalues -- 5.97434 5.97884 6.03470 6.05084 6.07663 Alpha virt. eigenvalues -- 6.08808 6.12798 6.16795 6.19590 6.20780 Alpha virt. eigenvalues -- 6.24734 6.31134 6.36888 6.42574 6.44924 Alpha virt. eigenvalues -- 6.48552 6.50990 6.55933 6.56237 6.59725 Alpha virt. eigenvalues -- 6.62449 6.63347 6.64864 6.66150 6.67330 Alpha virt. eigenvalues -- 6.70967 6.71082 6.73877 6.76468 6.76967 Alpha virt. eigenvalues -- 6.78226 6.85883 6.89852 6.94168 7.02616 Alpha virt. eigenvalues -- 7.04384 7.06318 7.12512 7.14587 7.18332 Alpha virt. eigenvalues -- 7.20296 7.24368 7.29925 7.33552 7.41116 Alpha virt. eigenvalues -- 7.54027 7.64940 7.73563 7.86867 7.93797 Alpha virt. eigenvalues -- 8.22604 8.27969 13.05670 14.49328 16.22896 Alpha virt. eigenvalues -- 17.17843 17.32395 17.57088 17.62690 18.25844 Alpha virt. eigenvalues -- 19.31437 Beta occ. eigenvalues -- -19.36418 -19.30753 -19.25576 -10.35821 -10.35621 Beta occ. eigenvalues -- -10.30265 -10.29542 -10.28496 -10.28446 -1.26371 Beta occ. eigenvalues -- -1.12721 -0.95746 -0.91045 -0.85633 -0.79863 Beta occ. eigenvalues -- -0.77914 -0.71704 -0.65943 -0.60148 -0.59178 Beta occ. eigenvalues -- -0.58753 -0.55708 -0.55666 -0.52958 -0.52019 Beta occ. eigenvalues -- -0.50852 -0.48568 -0.46281 -0.45767 -0.44951 Beta occ. eigenvalues -- -0.44478 -0.43881 -0.42648 -0.40580 -0.36694 Beta occ. eigenvalues -- -0.35212 Beta virt. eigenvalues -- -0.03521 0.02600 0.03520 0.03754 0.04175 Beta virt. eigenvalues -- 0.05083 0.05244 0.05881 0.05934 0.06336 Beta virt. eigenvalues -- 0.07304 0.08008 0.08330 0.09449 0.09634 Beta virt. eigenvalues -- 0.10577 0.11043 0.11437 0.11751 0.11845 Beta virt. eigenvalues -- 0.12472 0.12758 0.13246 0.13720 0.13799 Beta virt. eigenvalues -- 0.14208 0.14770 0.14956 0.15312 0.15676 Beta virt. eigenvalues -- 0.16681 0.17126 0.17442 0.18063 0.18264 Beta virt. eigenvalues -- 0.18976 0.19200 0.20362 0.20711 0.21122 Beta virt. eigenvalues -- 0.21794 0.22217 0.22561 0.23016 0.23182 Beta virt. eigenvalues -- 0.23851 0.24278 0.24819 0.25415 0.25888 Beta virt. eigenvalues -- 0.26506 0.26601 0.26718 0.27596 0.28036 Beta virt. eigenvalues -- 0.28449 0.28793 0.29315 0.29420 0.30449 Beta virt. eigenvalues -- 0.30559 0.30888 0.31259 0.31880 0.32565 Beta virt. eigenvalues -- 0.32725 0.33302 0.33517 0.34867 0.35135 Beta virt. eigenvalues -- 0.35300 0.36056 0.36214 0.36659 0.37414 Beta virt. eigenvalues -- 0.37678 0.38110 0.38210 0.38631 0.39044 Beta virt. eigenvalues -- 0.39220 0.39584 0.39758 0.40457 0.40685 Beta virt. eigenvalues -- 0.41173 0.41417 0.42609 0.42747 0.43133 Beta virt. eigenvalues -- 0.44053 0.44156 0.44592 0.44786 0.45206 Beta virt. eigenvalues -- 0.45265 0.46434 0.47411 0.47943 0.48449 Beta virt. eigenvalues -- 0.48927 0.49381 0.49450 0.49996 0.50420 Beta virt. eigenvalues -- 0.50643 0.51281 0.51884 0.52760 0.53053 Beta virt. eigenvalues -- 0.53325 0.54207 0.54650 0.54964 0.55247 Beta virt. eigenvalues -- 0.55839 0.56933 0.57269 0.57408 0.58076 Beta virt. eigenvalues -- 0.58759 0.59271 0.59789 0.60448 0.60689 Beta virt. eigenvalues -- 0.61545 0.62456 0.62916 0.62996 0.63632 Beta virt. eigenvalues -- 0.65071 0.65823 0.66248 0.67294 0.67563 Beta virt. eigenvalues -- 0.67905 0.68670 0.69159 0.69831 0.70277 Beta virt. eigenvalues -- 0.71395 0.71683 0.71964 0.72696 0.73521 Beta virt. eigenvalues -- 0.74920 0.75274 0.75995 0.76615 0.77458 Beta virt. eigenvalues -- 0.77859 0.77979 0.78472 0.79449 0.79850 Beta virt. eigenvalues -- 0.80356 0.81021 0.81762 0.82531 0.83302 Beta virt. eigenvalues -- 0.83739 0.84102 0.84201 0.85030 0.85401 Beta virt. eigenvalues -- 0.85958 0.86729 0.87078 0.88037 0.88613 Beta virt. eigenvalues -- 0.88692 0.89613 0.89849 0.90420 0.91208 Beta virt. eigenvalues -- 0.91683 0.91868 0.92859 0.93707 0.94213 Beta virt. eigenvalues -- 0.94579 0.95004 0.95228 0.95984 0.96196 Beta virt. eigenvalues -- 0.97328 0.97768 0.98559 0.99209 1.00208 Beta virt. eigenvalues -- 1.00353 1.01135 1.01851 1.02568 1.03674 Beta virt. eigenvalues -- 1.03827 1.04382 1.05017 1.05838 1.05986 Beta virt. eigenvalues -- 1.06565 1.07101 1.07218 1.07881 1.09047 Beta virt. eigenvalues -- 1.09817 1.10179 1.10595 1.11649 1.12558 Beta virt. eigenvalues -- 1.12780 1.13323 1.13554 1.14827 1.15106 Beta virt. eigenvalues -- 1.15923 1.16027 1.17722 1.17929 1.18462 Beta virt. eigenvalues -- 1.19172 1.20176 1.20642 1.20924 1.21248 Beta virt. eigenvalues -- 1.22361 1.22838 1.22953 1.23727 1.24840 Beta virt. eigenvalues -- 1.26087 1.27009 1.27589 1.29161 1.29885 Beta virt. eigenvalues -- 1.30528 1.31334 1.31955 1.32714 1.33707 Beta virt. eigenvalues -- 1.34349 1.35440 1.35569 1.37263 1.37389 Beta virt. eigenvalues -- 1.38004 1.38325 1.39317 1.40857 1.41369 Beta virt. eigenvalues -- 1.41751 1.42248 1.43415 1.44230 1.44562 Beta virt. eigenvalues -- 1.45184 1.46674 1.47097 1.47597 1.48026 Beta virt. eigenvalues -- 1.49143 1.49874 1.50592 1.51619 1.52020 Beta virt. eigenvalues -- 1.52925 1.53348 1.54369 1.55042 1.55614 Beta virt. eigenvalues -- 1.56076 1.56958 1.58033 1.58379 1.58572 Beta virt. eigenvalues -- 1.59450 1.60301 1.61252 1.61529 1.62413 Beta virt. eigenvalues -- 1.62588 1.63077 1.63524 1.63989 1.65008 Beta virt. eigenvalues -- 1.65434 1.65832 1.66226 1.66897 1.67405 Beta virt. eigenvalues -- 1.68656 1.69209 1.69384 1.69495 1.70886 Beta virt. eigenvalues -- 1.71436 1.71878 1.72302 1.73489 1.74266 Beta virt. eigenvalues -- 1.75094 1.76238 1.77093 1.78681 1.78898 Beta virt. eigenvalues -- 1.79607 1.80594 1.81433 1.82971 1.83504 Beta virt. eigenvalues -- 1.84383 1.85688 1.86498 1.86722 1.87198 Beta virt. eigenvalues -- 1.88517 1.89024 1.89333 1.90234 1.91226 Beta virt. eigenvalues -- 1.91758 1.92652 1.93046 1.93426 1.94920 Beta virt. eigenvalues -- 1.95752 1.96469 1.97699 1.98260 1.99989 Beta virt. eigenvalues -- 2.00359 2.01250 2.01679 2.02751 2.03659 Beta virt. eigenvalues -- 2.04663 2.06550 2.06899 2.07878 2.08507 Beta virt. eigenvalues -- 2.09194 2.10917 2.11260 2.11950 2.12794 Beta virt. eigenvalues -- 2.13606 2.14689 2.15468 2.16331 2.17338 Beta virt. eigenvalues -- 2.18342 2.19076 2.19624 2.19901 2.20798 Beta virt. eigenvalues -- 2.21676 2.23909 2.23986 2.25651 2.26630 Beta virt. eigenvalues -- 2.27095 2.27950 2.30140 2.30978 2.31745 Beta virt. eigenvalues -- 2.32638 2.34093 2.35110 2.35672 2.36321 Beta virt. eigenvalues -- 2.38147 2.38873 2.40635 2.41350 2.42308 Beta virt. eigenvalues -- 2.44234 2.45840 2.47824 2.48960 2.49917 Beta virt. eigenvalues -- 2.51527 2.53379 2.55221 2.55575 2.56564 Beta virt. eigenvalues -- 2.58874 2.60022 2.62201 2.64619 2.66813 Beta virt. eigenvalues -- 2.68501 2.68978 2.70827 2.72325 2.74312 Beta virt. eigenvalues -- 2.74823 2.76167 2.80084 2.82413 2.85051 Beta virt. eigenvalues -- 2.88312 2.90393 2.92399 2.93702 2.94292 Beta virt. eigenvalues -- 2.96245 2.97662 3.01047 3.02035 3.02085 Beta virt. eigenvalues -- 3.03230 3.05454 3.09365 3.10231 3.13472 Beta virt. eigenvalues -- 3.16715 3.21518 3.25292 3.26095 3.26751 Beta virt. eigenvalues -- 3.27635 3.29315 3.30491 3.31303 3.32464 Beta virt. eigenvalues -- 3.33292 3.35815 3.36713 3.37158 3.39831 Beta virt. eigenvalues -- 3.40743 3.42201 3.43313 3.45236 3.46470 Beta virt. eigenvalues -- 3.47702 3.48473 3.49830 3.50494 3.51396 Beta virt. eigenvalues -- 3.52283 3.53294 3.54034 3.55265 3.56191 Beta virt. eigenvalues -- 3.58205 3.58907 3.60489 3.60851 3.61470 Beta virt. eigenvalues -- 3.61732 3.63768 3.65291 3.66215 3.67511 Beta virt. eigenvalues -- 3.68272 3.69030 3.69837 3.70780 3.71934 Beta virt. eigenvalues -- 3.73688 3.73736 3.75477 3.76313 3.77339 Beta virt. eigenvalues -- 3.79196 3.80865 3.81625 3.81814 3.82195 Beta virt. eigenvalues -- 3.83723 3.83887 3.86708 3.87575 3.87595 Beta virt. eigenvalues -- 3.88609 3.90109 3.90961 3.91602 3.92910 Beta virt. eigenvalues -- 3.93405 3.95576 3.97518 3.97836 4.00272 Beta virt. eigenvalues -- 4.01455 4.03247 4.04130 4.04448 4.05207 Beta virt. eigenvalues -- 4.06117 4.06537 4.08229 4.08961 4.09763 Beta virt. eigenvalues -- 4.12719 4.14077 4.14480 4.15146 4.17533 Beta virt. eigenvalues -- 4.18697 4.19630 4.20281 4.20948 4.24127 Beta virt. eigenvalues -- 4.25022 4.25860 4.26949 4.28909 4.30773 Beta virt. eigenvalues -- 4.31197 4.34803 4.35647 4.36871 4.37795 Beta virt. eigenvalues -- 4.38026 4.39480 4.41211 4.42288 4.44694 Beta virt. eigenvalues -- 4.47358 4.47632 4.48614 4.49535 4.51593 Beta virt. eigenvalues -- 4.53140 4.53521 4.54695 4.56785 4.57042 Beta virt. eigenvalues -- 4.58659 4.61112 4.62358 4.62942 4.63298 Beta virt. eigenvalues -- 4.65047 4.65394 4.66769 4.67615 4.68866 Beta virt. eigenvalues -- 4.71307 4.71927 4.72875 4.74209 4.76133 Beta virt. eigenvalues -- 4.76789 4.79919 4.81072 4.82536 4.84204 Beta virt. eigenvalues -- 4.87204 4.87663 4.88682 4.90294 4.91935 Beta virt. eigenvalues -- 4.92832 4.93862 4.96131 4.98316 4.99783 Beta virt. eigenvalues -- 5.00690 5.01973 5.05022 5.05795 5.05998 Beta virt. eigenvalues -- 5.09305 5.11517 5.12012 5.13416 5.13468 Beta virt. eigenvalues -- 5.14022 5.16159 5.16495 5.18817 5.19112 Beta virt. eigenvalues -- 5.19957 5.21348 5.24805 5.25681 5.26578 Beta virt. eigenvalues -- 5.28135 5.30036 5.30725 5.31416 5.33118 Beta virt. eigenvalues -- 5.36748 5.38657 5.39471 5.40794 5.43070 Beta virt. eigenvalues -- 5.43708 5.44219 5.45766 5.47225 5.49720 Beta virt. eigenvalues -- 5.51376 5.52653 5.56750 5.57538 5.60461 Beta virt. eigenvalues -- 5.61427 5.61894 5.65701 5.69063 5.72546 Beta virt. eigenvalues -- 5.75116 5.80267 5.80311 5.85421 5.87211 Beta virt. eigenvalues -- 5.88421 5.89532 5.91516 5.93222 5.93918 Beta virt. eigenvalues -- 5.96028 5.97504 5.97954 6.04334 6.05118 Beta virt. eigenvalues -- 6.07717 6.09146 6.12995 6.18340 6.22567 Beta virt. eigenvalues -- 6.23507 6.28199 6.31511 6.37259 6.44662 Beta virt. eigenvalues -- 6.46979 6.50008 6.51028 6.56259 6.58013 Beta virt. eigenvalues -- 6.60968 6.62487 6.64170 6.65124 6.66841 Beta virt. eigenvalues -- 6.68424 6.71049 6.71219 6.76915 6.78235 Beta virt. eigenvalues -- 6.80224 6.82054 6.87397 6.93679 6.96894 Beta virt. eigenvalues -- 7.02632 7.04413 7.10586 7.14047 7.14884 Beta virt. eigenvalues -- 7.19459 7.23115 7.24516 7.31384 7.33595 Beta virt. eigenvalues -- 7.44215 7.54033 7.64943 7.74561 7.88127 Beta virt. eigenvalues -- 7.93819 8.23603 8.27971 13.08653 14.50740 Beta virt. eigenvalues -- 16.22897 17.17845 17.32405 17.57088 17.62696 Beta virt. eigenvalues -- 18.25853 19.31439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418160 0.456970 -0.015465 -0.007674 -0.052211 -0.042884 2 C 0.456970 6.459667 0.322664 0.455689 -0.134857 -0.089327 3 H -0.015465 0.322664 0.362066 -0.008774 0.024149 0.006382 4 H -0.007674 0.455689 -0.008774 0.413104 -0.107778 -0.001423 5 C -0.052211 -0.134857 0.024149 -0.107778 5.725906 -0.340569 6 C -0.042884 -0.089327 0.006382 -0.001423 -0.340569 6.146861 7 H -0.024272 -0.049540 0.000796 -0.003050 -0.042864 0.441428 8 H 0.004003 0.018682 0.002313 0.001306 -0.112147 0.457159 9 C -0.004309 -0.026168 -0.001768 0.006274 0.072023 -0.016357 10 H -0.000624 -0.009954 0.002482 -0.002134 0.065695 -0.018319 11 H -0.000742 -0.007278 -0.020638 0.002501 0.009735 0.019959 12 C 0.000162 -0.010500 -0.000228 0.000284 -0.051986 -0.003490 13 H -0.000051 -0.000387 -0.000396 -0.000009 0.004852 -0.027711 14 H 0.000857 0.004439 0.000607 0.000051 0.006466 -0.007798 15 C 0.000945 0.001747 -0.033730 -0.005538 -0.193129 -0.092107 16 H -0.000279 -0.031906 -0.000737 0.004295 -0.014431 0.011654 17 H 0.000596 0.000992 -0.001824 -0.002093 -0.060989 -0.043718 18 H -0.003684 -0.015763 0.000617 -0.009379 -0.073369 0.006832 19 O 0.019215 0.040860 0.003538 0.008329 -0.550370 0.049334 20 H 0.010828 0.003182 -0.004516 -0.001815 0.013462 -0.003630 21 O 0.000081 -0.001826 0.000081 -0.000126 -0.006019 -0.004429 22 O 0.000192 0.001760 -0.000176 0.000200 -0.003657 -0.014434 7 8 9 10 11 12 1 H -0.024272 0.004003 -0.004309 -0.000624 -0.000742 0.000162 2 C -0.049540 0.018682 -0.026168 -0.009954 -0.007278 -0.010500 3 H 0.000796 0.002313 -0.001768 0.002482 -0.020638 -0.000228 4 H -0.003050 0.001306 0.006274 -0.002134 0.002501 0.000284 5 C -0.042864 -0.112147 0.072023 0.065695 0.009735 -0.051986 6 C 0.441428 0.457159 -0.016357 -0.018319 0.019959 -0.003490 7 H 0.533656 -0.051368 -0.065100 0.030989 0.007422 -0.046400 8 H -0.051368 0.515189 -0.011335 -0.024636 0.001663 -0.014822 9 C -0.065100 -0.011335 5.846369 0.293569 0.339607 -0.215429 10 H 0.030989 -0.024636 0.293569 0.623264 0.043806 -0.067601 11 H 0.007422 0.001663 0.339607 0.043806 0.484021 -0.062959 12 C -0.046400 -0.014822 -0.215429 -0.067601 -0.062959 6.119164 13 H -0.000191 -0.019430 -0.002080 -0.008971 0.012953 0.344414 14 H -0.005374 -0.002208 -0.013256 0.004081 -0.031313 0.369678 15 C 0.004134 -0.044178 -0.011154 -0.029688 -0.004689 0.007780 16 H -0.003929 0.002326 0.011154 -0.042117 -0.003983 0.009421 17 H 0.003894 -0.027714 -0.001311 0.001519 -0.000154 0.000812 18 H 0.002322 0.000651 0.001307 0.004241 -0.000379 -0.002869 19 O -0.008549 0.021054 0.020250 -0.004375 -0.001493 -0.003782 20 H -0.001896 -0.008265 -0.008997 0.000471 0.000715 0.001646 21 O 0.000230 0.003838 0.087483 -0.024546 -0.007717 -0.081886 22 O 0.001343 -0.002624 0.037860 -0.020419 -0.032630 -0.048410 13 14 15 16 17 18 1 H -0.000051 0.000857 0.000945 -0.000279 0.000596 -0.003684 2 C -0.000387 0.004439 0.001747 -0.031906 0.000992 -0.015763 3 H -0.000396 0.000607 -0.033730 -0.000737 -0.001824 0.000617 4 H -0.000009 0.000051 -0.005538 0.004295 -0.002093 -0.009379 5 C 0.004852 0.006466 -0.193129 -0.014431 -0.060989 -0.073369 6 C -0.027711 -0.007798 -0.092107 0.011654 -0.043718 0.006832 7 H -0.000191 -0.005374 0.004134 -0.003929 0.003894 0.002322 8 H -0.019430 -0.002208 -0.044178 0.002326 -0.027714 0.000651 9 C -0.002080 -0.013256 -0.011154 0.011154 -0.001311 0.001307 10 H -0.008971 0.004081 -0.029688 -0.042117 0.001519 0.004241 11 H 0.012953 -0.031313 -0.004689 -0.003983 -0.000154 -0.000379 12 C 0.344414 0.369678 0.007780 0.009421 0.000812 -0.002869 13 H 0.461941 -0.052902 0.003575 -0.000213 0.000750 -0.000091 14 H -0.052902 0.457307 -0.001275 -0.000340 -0.000033 -0.000055 15 C 0.003575 -0.001275 6.498210 0.334902 0.461973 0.460059 16 H -0.000213 -0.000340 0.334902 0.405668 -0.016366 -0.019526 17 H 0.000750 -0.000033 0.461973 -0.016366 0.409228 -0.003126 18 H -0.000091 -0.000055 0.460059 -0.019526 -0.003126 0.403457 19 O -0.000125 -0.000247 0.048393 0.006518 0.021941 0.000345 20 H 0.000184 0.000110 -0.000119 -0.004858 0.009826 -0.001952 21 O 0.046506 -0.067831 0.002518 0.000506 0.000156 0.000126 22 O 0.002189 0.025312 0.002255 0.000401 0.000267 0.000065 19 20 21 22 1 H 0.019215 0.010828 0.000081 0.000192 2 C 0.040860 0.003182 -0.001826 0.001760 3 H 0.003538 -0.004516 0.000081 -0.000176 4 H 0.008329 -0.001815 -0.000126 0.000200 5 C -0.550370 0.013462 -0.006019 -0.003657 6 C 0.049334 -0.003630 -0.004429 -0.014434 7 H -0.008549 -0.001896 0.000230 0.001343 8 H 0.021054 -0.008265 0.003838 -0.002624 9 C 0.020250 -0.008997 0.087483 0.037860 10 H -0.004375 0.000471 -0.024546 -0.020419 11 H -0.001493 0.000715 -0.007717 -0.032630 12 C -0.003782 0.001646 -0.081886 -0.048410 13 H -0.000125 0.000184 0.046506 0.002189 14 H -0.000247 0.000110 -0.067831 0.025312 15 C 0.048393 -0.000119 0.002518 0.002255 16 H 0.006518 -0.004858 0.000506 0.000401 17 H 0.021941 0.009826 0.000156 0.000267 18 H 0.000345 -0.001952 0.000126 0.000065 19 O 9.014277 0.169415 0.000144 0.000308 20 H 0.169415 0.681575 -0.000027 -0.000075 21 O 0.000144 -0.000027 8.509217 -0.233002 22 O 0.000308 -0.000075 -0.233002 8.615098 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000007 0.000070 -0.000476 0.000272 0.000196 0.001003 2 C 0.000070 0.001100 -0.000231 0.000055 0.000046 -0.003241 3 H -0.000476 -0.000231 0.000638 0.000156 0.001669 0.000878 4 H 0.000272 0.000055 0.000156 -0.000263 -0.002312 0.002336 5 C 0.000196 0.000046 0.001669 -0.002312 0.018257 -0.016595 6 C 0.001003 -0.003241 0.000878 0.002336 -0.016595 0.019726 7 H -0.000596 0.001860 0.001564 0.000162 0.009493 -0.018815 8 H 0.000397 -0.000609 -0.000783 -0.000052 -0.007242 0.009227 9 C -0.000362 0.002074 -0.004917 -0.000714 -0.002774 0.011861 10 H 0.000024 -0.001347 0.001982 -0.000269 0.004166 -0.017850 11 H -0.000125 -0.000339 0.001121 0.000155 0.002616 -0.002940 12 C -0.000195 0.000451 -0.000265 0.000034 0.005310 0.003465 13 H -0.000004 0.000078 0.000048 0.000003 0.000456 -0.003161 14 H 0.000067 -0.000064 -0.000126 -0.000012 -0.001971 0.000048 15 C -0.000070 -0.000521 -0.000438 -0.000046 -0.008769 0.009686 16 H -0.000141 0.000436 -0.000623 0.000256 -0.000191 0.004403 17 H -0.000049 -0.000253 -0.000045 0.000043 0.003144 0.000994 18 H 0.000026 -0.000135 0.000209 0.000111 -0.005907 -0.001409 19 O -0.000069 -0.000256 -0.000227 0.000111 -0.001713 0.004120 20 H 0.000005 0.000531 0.000036 -0.000006 0.001571 -0.001754 21 O -0.000033 -0.000391 0.000058 -0.000018 0.002216 -0.001457 22 O -0.000056 0.000356 -0.000260 0.000009 -0.001020 0.000839 7 8 9 10 11 12 1 H -0.000596 0.000397 -0.000362 0.000024 -0.000125 -0.000195 2 C 0.001860 -0.000609 0.002074 -0.001347 -0.000339 0.000451 3 H 0.001564 -0.000783 -0.004917 0.001982 0.001121 -0.000265 4 H 0.000162 -0.000052 -0.000714 -0.000269 0.000155 0.000034 5 C 0.009493 -0.007242 -0.002774 0.004166 0.002616 0.005310 6 C -0.018815 0.009227 0.011861 -0.017850 -0.002940 0.003465 7 H 0.019706 -0.020970 -0.008240 0.005149 0.003763 0.011590 8 H -0.020970 0.041179 -0.001616 -0.011188 -0.002803 -0.007204 9 C -0.008240 -0.001616 0.084679 -0.052137 -0.013481 0.011346 10 H 0.005149 -0.011188 -0.052137 0.044359 0.006958 0.018077 11 H 0.003763 -0.002803 -0.013481 0.006958 0.007585 -0.001665 12 C 0.011590 -0.007204 0.011346 0.018077 -0.001665 -0.072448 13 H 0.001564 -0.004042 -0.011262 0.004723 0.001678 0.014504 14 H -0.004074 0.003844 0.005910 -0.007860 -0.001468 0.009072 15 C -0.001427 0.002675 -0.002425 -0.002399 -0.001465 -0.001814 16 H 0.000172 -0.000214 -0.001431 -0.000622 -0.000272 -0.001165 17 H 0.001005 -0.003181 0.001007 0.001264 0.000265 0.000152 18 H -0.000590 0.001249 0.000109 -0.000363 -0.000249 -0.000011 19 O -0.000526 0.001123 -0.001226 -0.000247 -0.000138 -0.000691 20 H 0.000598 -0.000708 0.000385 0.000106 0.000046 0.000072 21 O 0.000285 -0.000707 -0.015959 0.027003 -0.001159 -0.017628 22 O -0.000106 0.000332 0.010783 -0.011585 0.001572 0.013520 13 14 15 16 17 18 1 H -0.000004 0.000067 -0.000070 -0.000141 -0.000049 0.000026 2 C 0.000078 -0.000064 -0.000521 0.000436 -0.000253 -0.000135 3 H 0.000048 -0.000126 -0.000438 -0.000623 -0.000045 0.000209 4 H 0.000003 -0.000012 -0.000046 0.000256 0.000043 0.000111 5 C 0.000456 -0.001971 -0.008769 -0.000191 0.003144 -0.005907 6 C -0.003161 0.000048 0.009686 0.004403 0.000994 -0.001409 7 H 0.001564 -0.004074 -0.001427 0.000172 0.001005 -0.000590 8 H -0.004042 0.003844 0.002675 -0.000214 -0.003181 0.001249 9 C -0.011262 0.005910 -0.002425 -0.001431 0.001007 0.000109 10 H 0.004723 -0.007860 -0.002399 -0.000622 0.001264 -0.000363 11 H 0.001678 -0.001468 -0.001465 -0.000272 0.000265 -0.000249 12 C 0.014504 0.009072 -0.001814 -0.001165 0.000152 -0.000011 13 H 0.004434 -0.001884 -0.000057 0.000040 0.000017 0.000018 14 H -0.001884 -0.001412 0.000464 0.000142 -0.000029 0.000018 15 C -0.000057 0.000464 0.005973 0.000600 -0.004123 0.004945 16 H 0.000040 0.000142 0.000600 -0.001453 -0.000935 0.001589 17 H 0.000017 -0.000029 -0.004123 -0.000935 0.002943 -0.001999 18 H 0.000018 0.000018 0.004945 0.001589 -0.001999 0.002330 19 O -0.000032 0.000157 0.000094 -0.000259 -0.000385 0.000482 20 H -0.000008 -0.000025 -0.000650 -0.000043 0.000222 -0.000397 21 O -0.005408 0.004646 -0.000555 -0.000479 0.000001 0.000020 22 O 0.002558 -0.009737 0.000136 0.000193 0.000002 -0.000022 19 20 21 22 1 H -0.000069 0.000005 -0.000033 -0.000056 2 C -0.000256 0.000531 -0.000391 0.000356 3 H -0.000227 0.000036 0.000058 -0.000260 4 H 0.000111 -0.000006 -0.000018 0.000009 5 C -0.001713 0.001571 0.002216 -0.001020 6 C 0.004120 -0.001754 -0.001457 0.000839 7 H -0.000526 0.000598 0.000285 -0.000106 8 H 0.001123 -0.000708 -0.000707 0.000332 9 C -0.001226 0.000385 -0.015959 0.010783 10 H -0.000247 0.000106 0.027003 -0.011585 11 H -0.000138 0.000046 -0.001159 0.001572 12 C -0.000691 0.000072 -0.017628 0.013520 13 H -0.000032 -0.000008 -0.005408 0.002558 14 H 0.000157 -0.000025 0.004646 -0.009737 15 C 0.000094 -0.000650 -0.000555 0.000136 16 H -0.000259 -0.000043 -0.000479 0.000193 17 H -0.000385 0.000222 0.000001 0.000002 18 H 0.000482 -0.000397 0.000020 -0.000022 19 O 0.000105 -0.000277 -0.000070 0.000001 20 H -0.000277 0.000257 0.000016 -0.000001 21 O -0.000070 0.000016 0.440508 -0.147268 22 O 0.000001 -0.000001 -0.147268 0.850685 Mulliken charges and spin densities: 1 2 1 H 0.240186 -0.000123 2 C -1.389145 -0.000329 3 H 0.362557 -0.000031 4 H 0.257763 0.000010 5 C 1.822089 0.000646 6 C -0.433410 0.001364 7 H 0.276318 0.001566 8 H 0.290543 -0.001295 9 C -0.338635 0.011610 10 H 0.183268 0.007943 11 H 0.251593 -0.000343 12 C -0.242999 -0.015493 13 H 0.235193 0.004262 14 H 0.313725 -0.004295 15 C -1.410886 -0.000185 16 H 0.351840 0.000002 17 H 0.245371 0.000061 18 H 0.250169 0.000024 19 O -0.854978 0.000078 20 H 0.144736 -0.000025 21 O -0.223475 0.283622 22 O -0.331824 0.710931 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.528639 -0.000473 5 C 1.822089 0.000646 6 C 0.133451 0.001636 9 C 0.096226 0.019210 12 C 0.305919 -0.015527 15 C -0.563505 -0.000098 19 O -0.710243 0.000053 21 O -0.223475 0.283622 22 O -0.331824 0.710931 Electronic spatial extent (au): = 1887.0998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7495 Y= -0.3316 Z= 0.5023 Tot= 2.8146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3593 YY= -56.7013 ZZ= -56.8716 XY= -7.9482 XZ= -4.7904 YZ= -0.8410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0486 YY= 2.6095 ZZ= 2.4391 XY= -7.9482 XZ= -4.7904 YZ= -0.8410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.1857 YYY= -3.4998 ZZZ= -2.1597 XYY= 8.1653 XXY= -4.6965 XXZ= -2.2502 XZZ= 10.3242 YZZ= 1.2323 YYZ= 1.2914 XYZ= 4.9527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1830.3793 YYYY= -296.0095 ZZZZ= -253.2043 XXXY= -56.3268 XXXZ= -18.7062 YYYX= 4.2647 YYYZ= -0.9803 ZZZX= 5.1734 ZZZY= -0.5401 XXYY= -366.5967 XXZZ= -350.8221 YYZZ= -93.9637 XXYZ= -3.5330 YYXZ= 0.0339 ZZXY= 0.2202 N-N= 4.759653546572D+02 E-N=-2.031749437534D+03 KE= 4.590188239563D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00418 0.00149 0.00140 2 C(13) -0.00001 -0.01314 -0.00469 -0.00438 3 H(1) 0.00001 0.03062 0.01093 0.01022 4 H(1) 0.00000 -0.01941 -0.00693 -0.00647 5 C(13) 0.00064 0.71562 0.25535 0.23871 6 C(13) -0.00080 -0.89828 -0.32053 -0.29963 7 H(1) 0.00001 0.02846 0.01015 0.00949 8 H(1) 0.00011 0.48890 0.17445 0.16308 9 C(13) 0.00601 6.76090 2.41246 2.25520 10 H(1) -0.00018 -0.78995 -0.28187 -0.26350 11 H(1) -0.00012 -0.55279 -0.19725 -0.18439 12 C(13) -0.01054 -11.85129 -4.22883 -3.95316 13 H(1) 0.00035 1.55595 0.55520 0.51901 14 H(1) 0.00277 12.39112 4.42146 4.13323 15 C(13) -0.00002 -0.02103 -0.00750 -0.00701 16 H(1) 0.00000 0.00055 0.00019 0.00018 17 H(1) 0.00000 0.00664 0.00237 0.00221 18 H(1) 0.00000 -0.01512 -0.00540 -0.00504 19 O(17) 0.00019 -0.11260 -0.04018 -0.03756 20 H(1) 0.00002 0.09779 0.03490 0.03262 21 O(17) 0.04069 -24.66874 -8.80242 -8.22861 22 O(17) 0.03806 -23.07109 -8.23234 -7.69569 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001398 -0.000726 -0.000672 2 Atom 0.001704 -0.000785 -0.000919 3 Atom 0.002085 -0.000775 -0.001310 4 Atom 0.000998 -0.000444 -0.000555 5 Atom 0.002407 -0.001169 -0.001238 6 Atom 0.003654 -0.001963 -0.001691 7 Atom 0.002408 -0.001593 -0.000815 8 Atom 0.001989 -0.000472 -0.001516 9 Atom 0.018119 -0.001799 -0.016319 10 Atom 0.006352 -0.004995 -0.001357 11 Atom 0.012907 -0.004660 -0.008246 12 Atom 0.009613 -0.001008 -0.008606 13 Atom 0.000241 0.006188 -0.006429 14 Atom 0.000722 -0.003170 0.002448 15 Atom 0.001403 -0.000746 -0.000656 16 Atom 0.001553 -0.001020 -0.000533 17 Atom 0.001055 -0.000513 -0.000542 18 Atom 0.000871 -0.000479 -0.000392 19 Atom 0.001394 -0.000650 -0.000743 20 Atom 0.000784 -0.000382 -0.000402 21 Atom 0.008027 -0.427205 0.419178 22 Atom 0.007344 -0.762003 0.754659 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000523 0.000683 -0.000184 2 Atom -0.000481 0.000276 -0.000019 3 Atom -0.001161 -0.000084 0.000028 4 Atom -0.000356 0.000048 -0.000010 5 Atom -0.000119 -0.000236 0.000135 6 Atom 0.001365 0.001586 0.000167 7 Atom 0.000963 0.001834 0.000459 8 Atom 0.001935 0.000482 0.000327 9 Atom -0.014308 -0.003393 0.002793 10 Atom 0.002129 -0.005479 -0.000889 11 Atom -0.001959 0.000317 -0.000785 12 Atom 0.009130 0.008043 0.003508 13 Atom 0.011052 0.002004 0.003791 14 Atom 0.007401 0.011844 0.007150 15 Atom 0.000271 -0.000560 -0.000061 16 Atom 0.000079 -0.001138 -0.000031 17 Atom 0.000557 -0.000520 -0.000176 18 Atom 0.000067 -0.000353 -0.000016 19 Atom 0.000474 0.000286 0.000025 20 Atom 0.000119 0.000115 0.000021 21 Atom -0.549103 -0.955118 0.731358 22 Atom -1.094631 -1.850316 1.328336 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.476 -0.170 -0.159 -0.1372 0.5091 0.8497 1 H(1) Bbb -0.0008 -0.446 -0.159 -0.149 0.3311 0.8321 -0.4450 Bcc 0.0017 0.922 0.329 0.308 0.9336 -0.2202 0.2827 Baa -0.0010 -0.129 -0.046 -0.043 -0.1565 -0.3330 0.9299 2 C(13) Bbb -0.0009 -0.116 -0.041 -0.039 0.1354 0.9253 0.3541 Bcc 0.0018 0.244 0.087 0.082 0.9783 -0.1814 0.0997 Baa -0.0013 -0.700 -0.250 -0.234 0.0261 0.0037 0.9997 3 H(1) Bbb -0.0012 -0.633 -0.226 -0.211 0.3341 0.9425 -0.0122 Bcc 0.0025 1.333 0.476 0.445 0.9422 -0.3343 -0.0234 Baa -0.0006 -0.297 -0.106 -0.099 -0.0377 -0.0313 0.9988 4 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 0.2259 0.9734 0.0390 Bcc 0.0011 0.578 0.206 0.193 0.9734 -0.2271 0.0297 Baa -0.0013 -0.181 -0.064 -0.060 0.0319 -0.5921 0.8053 5 C(13) Bbb -0.0011 -0.145 -0.052 -0.048 0.0673 0.8051 0.5893 Bcc 0.0024 0.326 0.116 0.109 0.9972 -0.0354 -0.0655 Baa -0.0024 -0.322 -0.115 -0.107 -0.3156 0.7927 0.5216 6 C(13) Bbb -0.0020 -0.266 -0.095 -0.089 -0.0906 -0.5723 0.8150 Bcc 0.0044 0.588 0.210 0.196 0.9446 0.2099 0.2525 Baa -0.0018 -0.971 -0.347 -0.324 -0.1386 0.9718 -0.1906 7 H(1) Bbb -0.0016 -0.877 -0.313 -0.292 -0.4321 0.1138 0.8946 Bcc 0.0035 1.848 0.659 0.616 0.8911 0.2063 0.4042 Baa -0.0016 -0.865 -0.309 -0.289 0.1623 -0.5127 0.8431 8 H(1) Bbb -0.0015 -0.801 -0.286 -0.267 -0.4674 0.7125 0.5233 Bcc 0.0031 1.667 0.595 0.556 0.8690 0.4790 0.1240 Baa -0.0169 -2.263 -0.807 -0.755 0.0342 -0.1507 0.9880 9 C(13) Bbb -0.0092 -1.230 -0.439 -0.410 0.4726 0.8735 0.1169 Bcc 0.0260 3.493 1.246 1.165 0.8806 -0.4629 -0.1011 Baa -0.0054 -2.875 -1.026 -0.959 -0.2089 0.9755 -0.0687 10 H(1) Bbb -0.0042 -2.225 -0.794 -0.742 0.4314 0.1550 0.8888 Bcc 0.0096 5.100 1.820 1.701 0.8776 0.1561 -0.4532 Baa -0.0084 -4.488 -1.601 -1.497 0.0045 0.2072 0.9783 11 H(1) Bbb -0.0047 -2.518 -0.898 -0.840 0.1117 0.9721 -0.2064 Bcc 0.0131 7.005 2.500 2.337 0.9937 -0.1102 0.0188 Baa -0.0116 -1.563 -0.558 -0.521 -0.3510 -0.0075 0.9364 12 C(13) Bbb -0.0061 -0.819 -0.292 -0.273 -0.4352 0.8867 -0.1560 Bcc 0.0178 2.382 0.850 0.795 0.8291 0.4623 0.3145 Baa -0.0086 -4.587 -1.637 -1.530 0.6540 -0.6052 0.4539 13 H(1) Bbb -0.0069 -3.671 -1.310 -1.224 -0.4701 0.1450 0.8706 Bcc 0.0155 8.258 2.946 2.754 0.5928 0.7827 0.1897 Baa -0.0104 -5.548 -1.980 -1.851 0.7725 -0.1925 -0.6051 14 H(1) Bbb -0.0080 -4.251 -1.517 -1.418 -0.1345 0.8817 -0.4523 Bcc 0.0184 9.799 3.497 3.269 0.6206 0.4308 0.6552 Baa -0.0008 -0.108 -0.038 -0.036 0.2706 -0.3344 0.9028 15 C(13) Bbb -0.0008 -0.104 -0.037 -0.035 -0.0252 0.9350 0.3538 Bcc 0.0016 0.212 0.076 0.071 0.9624 0.1184 -0.2446 Baa -0.0010 -0.552 -0.197 -0.184 0.3926 -0.2901 0.8727 16 H(1) Bbb -0.0010 -0.545 -0.195 -0.182 0.0928 0.9566 0.2763 Bcc 0.0021 1.097 0.391 0.366 0.9150 0.0275 -0.4025 Baa -0.0007 -0.376 -0.134 -0.125 0.0442 0.6041 0.7957 17 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 -0.3986 0.7410 -0.5404 Bcc 0.0014 0.741 0.264 0.247 0.9160 0.2933 -0.2735 Baa -0.0005 -0.259 -0.092 -0.086 0.2480 -0.4202 0.8729 18 H(1) Bbb -0.0005 -0.257 -0.092 -0.086 0.0642 0.9062 0.4180 Bcc 0.0010 0.516 0.184 0.172 0.9666 0.0476 -0.2517 Baa -0.0008 0.058 0.021 0.019 -0.2234 0.5519 0.8034 19 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.1017 0.8066 -0.5823 Bcc 0.0015 -0.111 -0.040 -0.037 0.9694 0.2118 0.1241 Baa -0.0004 -0.222 -0.079 -0.074 -0.0511 -0.3768 0.9249 20 H(1) Bbb -0.0004 -0.208 -0.074 -0.070 -0.1293 0.9208 0.3680 Bcc 0.0008 0.431 0.154 0.144 0.9903 0.1008 0.0958 Baa -0.8490 61.433 21.921 20.492 -0.0107 0.8627 -0.5056 21 O(17) Bbb -0.7533 54.507 19.450 18.182 0.8226 0.2951 0.4860 Bcc 1.6023 -115.940 -41.370 -38.674 -0.5685 0.4107 0.7128 Baa -1.5408 111.489 39.782 37.189 0.3796 0.8999 -0.2147 22 O(17) Bbb -1.5058 108.958 38.879 36.345 0.7228 -0.1436 0.6760 Bcc 3.0466 -220.447 -78.661 -73.533 -0.5775 0.4118 0.7049 --------------------------------------------------------------------------------- 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 -0.000282638 -0.000991847 0.002984315 2 6 0.000243015 -0.001480357 0.000446783 3 1 -0.001682341 -0.002253383 -0.001293156 4 1 0.002642944 -0.001725589 -0.000509184 5 6 -0.002718021 -0.002147645 -0.002387890 6 6 -0.000270989 0.001198970 0.000980215 7 1 0.000003119 -0.000139048 0.003118807 8 1 0.000382797 0.003062007 -0.000010659 9 6 -0.000219181 -0.000824499 -0.000850908 10 1 -0.000252883 0.000335598 -0.003177739 11 1 -0.000648485 -0.002894583 0.000093070 12 6 0.003881784 0.003195209 0.003287389 13 1 -0.000599774 0.003120848 -0.000560690 14 1 -0.000924915 -0.000407233 0.002777820 15 6 0.000495198 0.000310214 -0.001461677 16 1 -0.001487663 -0.001192311 -0.002325231 17 1 0.000239000 0.002965469 -0.001122565 18 1 0.002743328 -0.000798192 -0.001409145 19 8 -0.001680222 0.006838019 0.006244476 20 1 0.008291946 -0.002456990 -0.001216022 21 8 -0.001366253 0.015160477 -0.009195907 22 8 -0.006789768 -0.018875133 0.005587897 ------------------------------------------------------------------- Cartesian Forces: Max 0.018875133 RMS 0.004071202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020772171 RMS 0.003135682 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00289 0.00291 0.00304 0.00451 Eigenvalues --- 0.00867 0.01107 0.03156 0.03735 0.03955 Eigenvalues --- 0.04682 0.04868 0.04960 0.05382 0.05397 Eigenvalues --- 0.05397 0.05585 0.05585 0.05998 0.06751 Eigenvalues --- 0.08053 0.08856 0.11714 0.11967 0.12575 Eigenvalues --- 0.13794 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16832 Eigenvalues --- 0.21899 0.21976 0.22056 0.25000 0.28315 Eigenvalues --- 0.28872 0.28882 0.28976 0.30004 0.33976 Eigenvalues --- 0.33979 0.34034 0.34052 0.34123 0.34229 Eigenvalues --- 0.34279 0.34279 0.34288 0.34307 0.34332 Eigenvalues --- 0.34413 0.36673 0.39017 0.53995 0.60892 RFO step: Lambda=-2.74109980D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03136229 RMS(Int)= 0.00012574 Iteration 2 RMS(Cart)= 0.00016174 RMS(Int)= 0.00001271 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06815 -0.00311 0.00000 -0.00899 -0.00899 2.05916 R2 2.06862 -0.00299 0.00000 -0.00865 -0.00865 2.05998 R3 2.07273 -0.00313 0.00000 -0.00913 -0.00913 2.06360 R4 2.90250 -0.00668 0.00000 -0.02292 -0.02292 2.87959 R5 2.91455 -0.00768 0.00000 -0.02686 -0.02686 2.88770 R6 2.90272 -0.00670 0.00000 -0.02299 -0.02299 2.87972 R7 2.72911 -0.00939 0.00000 -0.02389 -0.02389 2.70522 R8 2.07366 -0.00310 0.00000 -0.00905 -0.00905 2.06461 R9 2.07371 -0.00306 0.00000 -0.00892 -0.00892 2.06479 R10 2.90054 -0.00704 0.00000 -0.02406 -0.02406 2.87648 R11 2.07124 -0.00318 0.00000 -0.00924 -0.00924 2.06200 R12 2.06945 -0.00293 0.00000 -0.00850 -0.00850 2.06095 R13 2.87955 -0.00641 0.00000 -0.02116 -0.02116 2.85839 R14 2.06774 -0.00317 0.00000 -0.00916 -0.00916 2.05857 R15 2.06638 -0.00290 0.00000 -0.00836 -0.00836 2.05802 R16 2.76342 -0.00960 0.00000 -0.02597 -0.02597 2.73745 R17 2.06862 -0.00291 0.00000 -0.00842 -0.00842 2.06020 R18 2.06847 -0.00312 0.00000 -0.00902 -0.00902 2.05944 R19 2.07243 -0.00311 0.00000 -0.00905 -0.00905 2.06338 R20 1.82736 -0.00867 0.00000 -0.01598 -0.01598 1.81138 R21 2.50241 -0.02077 0.00000 -0.03396 -0.03396 2.46845 A1 1.89664 0.00062 0.00000 0.00299 0.00297 1.89961 A2 1.88726 0.00064 0.00000 0.00490 0.00490 1.89216 A3 1.92696 -0.00042 0.00000 -0.00256 -0.00257 1.92440 A4 1.87159 0.00078 0.00000 0.00471 0.00470 1.87628 A5 1.95395 -0.00092 0.00000 -0.00615 -0.00616 1.94779 A6 1.92534 -0.00060 0.00000 -0.00324 -0.00325 1.92210 A7 1.95603 -0.00031 0.00000 -0.00542 -0.00548 1.95056 A8 1.93751 0.00014 0.00000 -0.00313 -0.00319 1.93432 A9 1.90582 0.00004 0.00000 0.00422 0.00423 1.91006 A10 1.95765 -0.00046 0.00000 -0.00641 -0.00645 1.95120 A11 1.79551 0.00054 0.00000 0.00774 0.00776 1.80327 A12 1.90518 0.00010 0.00000 0.00445 0.00447 1.90965 A13 1.86971 0.00105 0.00000 0.00451 0.00448 1.87419 A14 1.86960 0.00098 0.00000 0.00349 0.00346 1.87306 A15 2.02557 -0.00298 0.00000 -0.01536 -0.01537 2.01019 A16 1.85700 -0.00023 0.00000 0.00609 0.00607 1.86307 A17 1.91616 0.00068 0.00000 0.00168 0.00168 1.91784 A18 1.91785 0.00070 0.00000 0.00141 0.00139 1.91924 A19 1.93526 0.00015 0.00000 -0.00110 -0.00109 1.93417 A20 1.93827 0.00011 0.00000 -0.00174 -0.00174 1.93653 A21 1.93557 -0.00132 0.00000 -0.00702 -0.00702 1.92855 A22 1.87596 -0.00005 0.00000 0.00356 0.00354 1.87950 A23 1.89324 0.00060 0.00000 0.00366 0.00365 1.89689 A24 1.88343 0.00058 0.00000 0.00319 0.00317 1.88660 A25 1.95935 -0.00015 0.00000 -0.00163 -0.00163 1.95772 A26 1.96243 -0.00040 0.00000 -0.00475 -0.00476 1.95767 A27 1.93869 -0.00085 0.00000 -0.00353 -0.00353 1.93515 A28 1.91880 0.00017 0.00000 0.00124 0.00122 1.92001 A29 1.80583 0.00068 0.00000 0.00602 0.00601 1.81184 A30 1.87054 0.00066 0.00000 0.00378 0.00376 1.87430 A31 1.95279 -0.00082 0.00000 -0.00559 -0.00560 1.94718 A32 1.92799 -0.00050 0.00000 -0.00310 -0.00311 1.92488 A33 1.92525 -0.00067 0.00000 -0.00355 -0.00355 1.92170 A34 1.89804 0.00060 0.00000 0.00268 0.00266 1.90070 A35 1.87182 0.00078 0.00000 0.00480 0.00479 1.87660 A36 1.88584 0.00072 0.00000 0.00544 0.00543 1.89127 A37 1.89849 -0.00189 0.00000 -0.01160 -0.01160 1.88689 A38 1.94773 -0.00361 0.00000 -0.01429 -0.01429 1.93345 D1 0.95960 0.00031 0.00000 0.00346 0.00346 0.96306 D2 -3.11943 -0.00043 0.00000 -0.01171 -0.01170 -3.13113 D3 -1.01811 -0.00020 0.00000 -0.00542 -0.00541 -1.02352 D4 -1.15594 0.00044 0.00000 0.00561 0.00561 -1.15034 D5 1.04821 -0.00031 0.00000 -0.00956 -0.00955 1.03866 D6 -3.13365 -0.00007 0.00000 -0.00326 -0.00326 -3.13692 D7 3.04455 0.00045 0.00000 0.00586 0.00585 3.05040 D8 -1.03448 -0.00029 0.00000 -0.00931 -0.00931 -1.04379 D9 1.06684 -0.00006 0.00000 -0.00302 -0.00302 1.06382 D10 -1.03173 0.00012 0.00000 -0.00325 -0.00322 -1.03495 D11 -3.01844 -0.00057 0.00000 -0.01402 -0.01401 -3.03245 D12 1.11545 -0.00021 0.00000 -0.00804 -0.00803 1.10742 D13 3.05828 0.00055 0.00000 0.01031 0.01031 3.06859 D14 1.07157 -0.00014 0.00000 -0.00046 -0.00048 1.07109 D15 -1.07773 0.00021 0.00000 0.00552 0.00550 -1.07223 D16 1.01328 0.00033 0.00000 0.00362 0.00363 1.01691 D17 -0.97343 -0.00036 0.00000 -0.00715 -0.00716 -0.98059 D18 -3.12273 0.00000 0.00000 -0.00118 -0.00118 -3.12391 D19 -1.03647 0.00025 0.00000 0.00894 0.00894 -1.02753 D20 3.12947 0.00040 0.00000 0.01150 0.01149 3.14096 D21 1.04570 0.00025 0.00000 0.00898 0.00897 1.05468 D22 1.16679 -0.00041 0.00000 -0.00569 -0.00568 1.16111 D23 -0.95046 -0.00026 0.00000 -0.00314 -0.00313 -0.95359 D24 -3.03422 -0.00041 0.00000 -0.00566 -0.00565 -3.03987 D25 -3.13817 0.00006 0.00000 0.00279 0.00279 -3.13538 D26 1.02777 0.00020 0.00000 0.00535 0.00534 1.03311 D27 -1.05600 0.00006 0.00000 0.00282 0.00282 -1.05318 D28 -1.04319 -0.00010 0.00000 -0.00071 -0.00070 -1.04389 D29 -3.12349 -0.00005 0.00000 -0.00045 -0.00045 -3.12393 D30 1.07783 0.00015 0.00000 0.00083 0.00082 1.07865 D31 1.05819 0.00002 0.00000 0.00038 0.00037 1.05856 D32 -1.02635 -0.00009 0.00000 -0.00223 -0.00222 -1.02857 D33 -3.12048 -0.00001 0.00000 -0.00043 -0.00043 -3.12091 D34 -3.10233 -0.00021 0.00000 -0.00342 -0.00342 -3.10575 D35 1.09632 -0.00031 0.00000 -0.00602 -0.00601 1.09031 D36 -0.99782 -0.00024 0.00000 -0.00422 -0.00422 -1.00203 D37 -1.06569 0.00032 0.00000 0.00578 0.00577 -1.05991 D38 3.13297 0.00022 0.00000 0.00318 0.00318 3.13614 D39 1.03883 0.00029 0.00000 0.00498 0.00497 1.04380 D40 -1.10083 0.00012 0.00000 0.00184 0.00184 -1.09899 D41 1.07370 -0.00008 0.00000 -0.00150 -0.00150 1.07220 D42 -3.11331 -0.00010 0.00000 -0.00240 -0.00239 -3.11570 D43 1.02841 -0.00014 0.00000 -0.00155 -0.00155 1.02685 D44 -3.08024 -0.00033 0.00000 -0.00489 -0.00490 -3.08514 D45 -0.98407 -0.00036 0.00000 -0.00579 -0.00579 -0.98986 D46 3.05581 0.00042 0.00000 0.00626 0.00626 3.06207 D47 -1.05284 0.00023 0.00000 0.00291 0.00292 -1.04992 D48 1.04333 0.00020 0.00000 0.00202 0.00203 1.04536 D49 -1.32512 0.00031 0.00000 0.01800 0.01800 -1.30712 D50 2.85233 0.00052 0.00000 0.01817 0.01819 2.87052 D51 0.82479 -0.00027 0.00000 0.01242 0.01240 0.83719 Item Value Threshold Converged? Maximum Force 0.020772 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.158487 0.001800 NO RMS Displacement 0.031325 0.001200 NO Predicted change in Energy=-1.384039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.677742 1.689201 -1.400671 2 6 0 -1.857539 1.519144 -0.339484 3 1 0 -1.117418 2.074879 0.236435 4 1 0 -2.840460 1.922511 -0.087197 5 6 0 -1.806785 0.028380 -0.027960 6 6 0 -0.491785 -0.601448 -0.485334 7 1 0 -0.411127 -0.442249 -1.563204 8 1 0 -0.576977 -1.679899 -0.331888 9 6 0 0.755160 -0.074376 0.210589 10 1 0 0.706726 -0.258395 1.285033 11 1 0 0.859036 1.001190 0.062974 12 6 0 1.993294 -0.745967 -0.340716 13 1 0 1.995417 -1.819533 -0.155961 14 1 0 2.128036 -0.550499 -1.403582 15 6 0 -2.071371 -0.225394 1.451166 16 1 0 -1.344076 0.286256 2.081895 17 1 0 -2.033663 -1.293564 1.663949 18 1 0 -3.061549 0.144991 1.724279 19 8 0 -2.790263 -0.655806 -0.811522 20 1 0 -3.650994 -0.298134 -0.587874 21 8 0 3.182245 -0.275562 0.340124 22 8 0 3.497340 0.928583 -0.056149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089661 0.000000 3 H 1.772801 1.090093 0.000000 4 H 1.769621 1.092011 1.759780 0.000000 5 C 2.158544 1.523811 2.175612 2.158640 0.000000 6 C 2.737044 2.526552 2.841670 3.470613 1.528103 7 H 2.484716 2.727024 3.173874 3.697614 2.127517 8 H 3.702002 3.445834 3.835808 4.261525 2.126739 9 C 3.409601 3.109354 2.850704 4.123678 2.575079 10 H 4.085563 3.517692 3.141851 4.384279 2.850251 11 H 3.008464 2.794642 2.255940 3.815449 2.839230 12 C 4.531011 4.467622 4.238727 5.527226 3.890763 13 H 5.229973 5.101540 5.001015 6.115008 4.229409 14 H 4.415905 4.615250 4.485002 5.703912 4.208355 15 C 3.457396 2.509097 2.770713 2.751646 1.523884 16 H 3.769330 2.765273 2.579974 3.101847 2.175337 17 H 4.291324 3.457758 3.771433 3.749743 2.159067 18 H 3.750308 2.756275 3.117337 2.547529 2.158326 19 O 2.661551 2.413131 3.369460 2.678598 1.431541 20 H 2.916138 2.565284 3.567868 2.416384 1.954795 21 O 5.523598 5.392797 4.901268 6.425504 5.011815 22 O 5.400718 5.394791 4.763989 6.415339 5.380047 6 7 8 9 10 6 C 0.000000 7 H 1.092545 0.000000 8 H 1.092639 1.753689 0.000000 9 C 1.522165 2.154507 2.155592 0.000000 10 H 2.165251 3.065265 2.506591 1.091164 0.000000 11 H 2.166519 2.518190 3.066967 1.090606 1.761585 12 C 2.493476 2.714399 2.734703 1.512596 2.129799 13 H 2.788977 3.109452 2.582180 2.172134 2.484821 14 H 2.776552 2.546477 3.121084 2.171873 3.055176 15 C 2.527160 3.448168 2.743735 3.090488 2.783256 16 H 2.846942 3.832474 3.206330 2.835248 2.266589 17 H 2.734196 3.711048 2.500911 3.372864 2.953792 18 H 3.470338 4.263465 3.705556 4.111769 3.815174 19 O 2.322144 2.504181 2.485448 3.735345 4.096634 20 H 3.175392 3.386558 3.379998 4.483504 4.743320 21 O 3.779693 4.069737 4.068846 2.438851 2.649781 22 O 4.293986 4.407551 4.845644 2.932000 3.315903 11 12 13 14 15 11 H 0.000000 12 C 2.121807 0.000000 13 H 3.048896 1.089350 0.000000 14 H 2.483725 1.089058 1.784543 0.000000 15 C 3.466824 4.472510 4.654342 5.088251 0.000000 16 H 3.072600 4.251184 4.538123 4.990418 1.090212 17 H 4.024515 4.531549 4.452213 5.223183 1.089810 18 H 4.343270 5.532581 5.741738 6.099099 1.091892 19 O 4.102165 4.807516 4.968576 4.954925 2.412845 20 H 4.738377 5.667419 5.863715 5.841768 2.580346 21 O 2.665372 1.448595 2.009604 2.056079 5.370048 22 O 2.641990 2.268755 3.133349 2.424512 5.883384 16 17 18 19 20 16 H 0.000000 17 H 1.773708 0.000000 18 H 1.759988 1.769076 0.000000 19 O 3.369095 2.665922 2.673043 0.000000 20 H 3.576458 2.945734 2.426903 0.958544 0.000000 21 O 4.882314 5.476727 6.409190 6.094401 6.896002 22 O 5.331334 6.203924 6.841269 6.528004 7.272293 21 22 21 O 0.000000 22 O 1.306247 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 -1.666407 1.682580 -1.408292 2 6 0 -1.843381 1.520152 -0.345437 3 1 0 -1.099830 2.077528 0.224445 4 1 0 -2.824317 1.928107 -0.092800 5 6 0 -1.796039 0.031360 -0.024103 6 6 0 -0.484336 -0.605404 -0.481338 7 1 0 -0.406583 -0.453653 -1.560495 8 1 0 -0.572219 -1.682549 -0.320414 9 6 0 0.766327 -0.077390 0.207161 10 1 0 0.720715 -0.254080 1.282958 11 1 0 0.872904 0.996852 0.052028 12 6 0 2.000748 -0.756316 -0.343486 13 1 0 2.000290 -1.828625 -0.151557 14 1 0 2.132737 -0.568357 -1.408050 15 6 0 -2.056740 -0.211738 1.457505 16 1 0 -1.325972 0.301959 2.082530 17 1 0 -2.021509 -1.278569 1.677314 18 1 0 -3.044964 0.163396 1.731210 19 8 0 -2.783973 -0.655131 -0.800006 20 1 0 -3.642944 -0.293423 -0.576081 21 8 0 3.193203 -0.284897 0.330490 22 8 0 3.510598 0.915634 -0.074810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5077526 0.6436093 0.6281927 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 480.9716009303 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 = 480.9569702160 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.49D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r026-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003095 -0.000855 0.000406 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045577023 A.U. after 17 cycles NFock= 17 Conv=0.27D-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 -0.000013174 0.000231882 -0.000008330 2 6 -0.000076622 0.000918152 -0.000023982 3 1 -0.000386326 0.000153974 -0.000146175 4 1 0.000037476 0.000217903 -0.000090600 5 6 -0.000955460 -0.001871748 -0.002001742 6 6 0.000084343 0.000341629 0.000392844 7 1 0.000174564 -0.000206167 -0.000077720 8 1 0.000163170 -0.000124754 -0.000185628 9 6 0.000319316 -0.000626928 -0.000594103 10 1 0.000118721 0.000026589 -0.000099567 11 1 0.000163144 -0.000239407 0.000054280 12 6 0.002495102 -0.000171372 0.002569752 13 1 -0.000728655 -0.000309506 -0.000362611 14 1 -0.000119146 -0.000250152 -0.000238898 15 6 -0.000190809 0.000000652 0.000929506 16 1 -0.000454144 -0.000088702 0.000113926 17 1 -0.000034407 -0.000008600 0.000222576 18 1 0.000013760 -0.000079757 0.000225774 19 8 -0.000102171 0.001541829 0.001462083 20 1 -0.000306194 -0.000577492 -0.000580425 21 8 -0.000681643 0.004313037 -0.003760936 22 8 0.000479154 -0.003191061 0.002199978 ------------------------------------------------------------------- Cartesian Forces: Max 0.004313037 RMS 0.001098976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004304628 RMS 0.000742342 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= -1.29D-03 DEPred=-1.38D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 5.0454D-01 3.0046D-01 Trust test= 9.35D-01 RLast= 1.00D-01 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00289 0.00290 0.00304 0.00451 Eigenvalues --- 0.00866 0.01107 0.03244 0.03779 0.04085 Eigenvalues --- 0.04745 0.04893 0.04993 0.05392 0.05450 Eigenvalues --- 0.05453 0.05616 0.05619 0.05935 0.06695 Eigenvalues --- 0.07987 0.08692 0.11633 0.11913 0.12466 Eigenvalues --- 0.13779 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.16235 0.16755 Eigenvalues --- 0.21903 0.22038 0.22300 0.24815 0.28464 Eigenvalues --- 0.28876 0.28938 0.29759 0.32163 0.33977 Eigenvalues --- 0.34000 0.34042 0.34082 0.34163 0.34200 Eigenvalues --- 0.34249 0.34279 0.34295 0.34315 0.34393 Eigenvalues --- 0.35518 0.36988 0.38683 0.53300 0.56618 RFO step: Lambda=-2.20646353D-04 EMin= 2.30003041D-03 Quartic linear search produced a step of -0.06470. Iteration 1 RMS(Cart)= 0.01292442 RMS(Int)= 0.00008988 Iteration 2 RMS(Cart)= 0.00009849 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00004 0.00058 -0.00121 -0.00063 2.05854 R2 2.05998 -0.00026 0.00056 -0.00199 -0.00143 2.05855 R3 2.06360 0.00003 0.00059 -0.00127 -0.00068 2.06292 R4 2.87959 0.00156 0.00148 0.00166 0.00314 2.88273 R5 2.88770 0.00233 0.00174 0.00374 0.00547 2.89317 R6 2.87972 0.00159 0.00149 0.00176 0.00325 2.88297 R7 2.70522 -0.00066 0.00155 -0.00509 -0.00355 2.70167 R8 2.06461 0.00006 0.00059 -0.00117 -0.00058 2.06403 R9 2.06479 0.00008 0.00058 -0.00108 -0.00050 2.06429 R10 2.87648 0.00142 0.00156 0.00102 0.00257 2.87905 R11 2.06200 -0.00011 0.00060 -0.00165 -0.00106 2.06094 R12 2.06095 -0.00023 0.00055 -0.00187 -0.00132 2.05962 R13 2.85839 0.00086 0.00137 -0.00044 0.00092 2.85932 R14 2.05857 0.00024 0.00059 -0.00069 -0.00010 2.05848 R15 2.05802 0.00017 0.00054 -0.00076 -0.00022 2.05780 R16 2.73745 -0.00053 0.00168 -0.00518 -0.00350 2.73395 R17 2.06020 -0.00028 0.00054 -0.00200 -0.00145 2.05875 R18 2.05944 0.00005 0.00058 -0.00119 -0.00061 2.05884 R19 2.06338 0.00002 0.00059 -0.00129 -0.00070 2.06268 R20 1.81138 -0.00008 0.00103 -0.00247 -0.00143 1.80995 R21 2.46845 -0.00349 0.00220 -0.01032 -0.00812 2.46033 A1 1.89961 -0.00024 -0.00019 -0.00039 -0.00058 1.89903 A2 1.89216 -0.00024 -0.00032 -0.00090 -0.00122 1.89094 A3 1.92440 0.00022 0.00017 0.00107 0.00123 1.92563 A4 1.87628 -0.00032 -0.00030 -0.00151 -0.00181 1.87447 A5 1.94779 0.00035 0.00040 0.00124 0.00164 1.94943 A6 1.92210 0.00020 0.00021 0.00035 0.00056 1.92266 A7 1.95056 0.00015 0.00035 0.00189 0.00225 1.95281 A8 1.93432 -0.00013 0.00021 -0.00174 -0.00154 1.93278 A9 1.91006 -0.00015 -0.00027 -0.00243 -0.00271 1.90734 A10 1.95120 0.00016 0.00042 0.00179 0.00222 1.95341 A11 1.80327 0.00013 -0.00050 0.00310 0.00260 1.80587 A12 1.90965 -0.00017 -0.00029 -0.00253 -0.00283 1.90682 A13 1.87419 -0.00058 -0.00029 -0.00021 -0.00050 1.87369 A14 1.87306 -0.00059 -0.00022 -0.00037 -0.00059 1.87247 A15 2.01019 0.00228 0.00099 0.00880 0.00980 2.01999 A16 1.86307 0.00023 -0.00039 -0.00300 -0.00340 1.85967 A17 1.91784 -0.00074 -0.00011 -0.00312 -0.00325 1.91459 A18 1.91924 -0.00071 -0.00009 -0.00281 -0.00292 1.91632 A19 1.93417 -0.00015 0.00007 -0.00008 -0.00001 1.93416 A20 1.93653 -0.00010 0.00011 0.00007 0.00019 1.93671 A21 1.92855 0.00076 0.00045 0.00249 0.00295 1.93150 A22 1.87950 0.00010 -0.00023 -0.00016 -0.00039 1.87911 A23 1.89689 -0.00029 -0.00024 -0.00084 -0.00108 1.89581 A24 1.88660 -0.00035 -0.00021 -0.00161 -0.00182 1.88478 A25 1.95772 -0.00073 0.00011 -0.00497 -0.00489 1.95283 A26 1.95767 -0.00024 0.00031 -0.00316 -0.00287 1.95480 A27 1.93515 0.00119 0.00023 0.00614 0.00637 1.94152 A28 1.92001 0.00003 -0.00008 -0.00386 -0.00397 1.91605 A29 1.81184 0.00020 -0.00039 0.00648 0.00610 1.81794 A30 1.87430 -0.00040 -0.00024 0.00032 0.00009 1.87439 A31 1.94718 0.00038 0.00036 0.00148 0.00184 1.94902 A32 1.92488 0.00021 0.00020 0.00097 0.00117 1.92605 A33 1.92170 0.00019 0.00023 0.00025 0.00048 1.92218 A34 1.90070 -0.00024 -0.00017 -0.00035 -0.00052 1.90018 A35 1.87660 -0.00034 -0.00031 -0.00172 -0.00203 1.87458 A36 1.89127 -0.00023 -0.00035 -0.00076 -0.00111 1.89016 A37 1.88689 0.00158 0.00075 0.00747 0.00822 1.89511 A38 1.93345 0.00430 0.00092 0.01397 0.01490 1.94834 D1 0.96306 -0.00003 -0.00022 -0.01342 -0.01365 0.94941 D2 -3.13113 0.00021 0.00076 -0.01097 -0.01021 -3.14135 D3 -1.02352 -0.00019 0.00035 -0.01682 -0.01646 -1.03998 D4 -1.15034 -0.00011 -0.00036 -0.01450 -0.01486 -1.16520 D5 1.03866 0.00012 0.00062 -0.01204 -0.01143 1.02723 D6 -3.13692 -0.00027 0.00021 -0.01789 -0.01768 3.12859 D7 3.05040 -0.00006 -0.00038 -0.01364 -0.01402 3.03638 D8 -1.04379 0.00017 0.00060 -0.01119 -0.01059 -1.05438 D9 1.06382 -0.00022 0.00020 -0.01704 -0.01684 1.04698 D10 -1.03495 -0.00012 0.00021 -0.00348 -0.00328 -1.03823 D11 -3.03245 0.00019 0.00091 0.00026 0.00117 -3.03128 D12 1.10742 0.00003 0.00052 -0.00175 -0.00123 1.10619 D13 3.06859 -0.00019 -0.00067 -0.00401 -0.00468 3.06391 D14 1.07109 0.00011 0.00003 -0.00026 -0.00023 1.07086 D15 -1.07223 -0.00005 -0.00036 -0.00228 -0.00263 -1.07486 D16 1.01691 -0.00015 -0.00023 -0.00366 -0.00390 1.01301 D17 -0.98059 0.00016 0.00046 0.00008 0.00055 -0.98004 D18 -3.12391 -0.00001 0.00008 -0.00193 -0.00185 -3.12576 D19 -1.02753 -0.00010 -0.00058 0.01369 0.01311 -1.01441 D20 3.14096 -0.00020 -0.00074 0.01248 0.01173 -3.13049 D21 1.05468 -0.00016 -0.00058 0.01265 0.01207 1.06675 D22 1.16111 0.00012 0.00037 0.01620 0.01657 1.17768 D23 -0.95359 0.00003 0.00020 0.01499 0.01519 -0.93840 D24 -3.03987 0.00006 0.00037 0.01516 0.01553 -3.02434 D25 -3.13538 0.00028 -0.00018 0.01948 0.01929 -3.11608 D26 1.03311 0.00018 -0.00035 0.01826 0.01791 1.05103 D27 -1.05318 0.00022 -0.00018 0.01844 0.01825 -1.03492 D28 -1.04389 0.00017 0.00005 0.00229 0.00233 -1.04155 D29 -3.12393 0.00000 0.00003 -0.00043 -0.00040 -3.12433 D30 1.07865 -0.00018 -0.00005 -0.00298 -0.00303 1.07562 D31 1.05856 -0.00002 -0.00002 0.00010 0.00008 1.05864 D32 -1.02857 0.00001 0.00014 0.00031 0.00045 -1.02811 D33 -3.12091 0.00002 0.00003 0.00064 0.00067 -3.12024 D34 -3.10575 0.00027 0.00022 0.00367 0.00388 -3.10186 D35 1.09031 0.00030 0.00039 0.00388 0.00426 1.09457 D36 -1.00203 0.00031 0.00027 0.00421 0.00448 -0.99756 D37 -1.05991 -0.00032 -0.00037 -0.00351 -0.00388 -1.06379 D38 3.13614 -0.00028 -0.00021 -0.00330 -0.00350 3.13264 D39 1.04380 -0.00027 -0.00032 -0.00297 -0.00329 1.04051 D40 -1.09899 0.00042 -0.00012 0.00569 0.00555 -1.09344 D41 1.07220 -0.00029 0.00010 -0.00572 -0.00561 1.06659 D42 -3.11570 -0.00013 0.00015 -0.00320 -0.00304 -3.11875 D43 1.02685 0.00052 0.00010 0.00661 0.00670 1.03355 D44 -3.08514 -0.00018 0.00032 -0.00479 -0.00447 -3.08961 D45 -0.98986 -0.00003 0.00037 -0.00228 -0.00190 -0.99176 D46 3.06207 0.00030 -0.00041 0.00510 0.00468 3.06675 D47 -1.04992 -0.00040 -0.00019 -0.00631 -0.00649 -1.05641 D48 1.04536 -0.00025 -0.00013 -0.00379 -0.00392 1.04144 D49 -1.30712 -0.00004 -0.00116 0.01145 0.01030 -1.29682 D50 2.87052 0.00010 -0.00118 0.01039 0.00919 2.87971 D51 0.83719 0.00014 -0.00080 0.01156 0.01076 0.84795 Item Value Threshold Converged? Maximum Force 0.004305 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.047975 0.001800 NO RMS Displacement 0.012940 0.001200 NO Predicted change in Energy=-1.165267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.671058 1.695838 -1.395076 2 6 0 -1.865963 1.522270 -0.337471 3 1 0 -1.140977 2.084268 0.250076 4 1 0 -2.855291 1.918467 -0.100915 5 6 0 -1.808951 0.030031 -0.025957 6 6 0 -0.488552 -0.597800 -0.480197 7 1 0 -0.407455 -0.441780 -1.558187 8 1 0 -0.572361 -1.676165 -0.327279 9 6 0 0.764789 -0.074613 0.210124 10 1 0 0.720701 -0.257638 1.284357 11 1 0 0.872018 0.999817 0.061811 12 6 0 2.000743 -0.748577 -0.344510 13 1 0 1.994370 -1.822410 -0.161714 14 1 0 2.127159 -0.556680 -1.408930 15 6 0 -2.081095 -0.223802 1.453559 16 1 0 -1.369463 0.301667 2.089442 17 1 0 -2.027787 -1.290001 1.671196 18 1 0 -3.079023 0.130502 1.718183 19 8 0 -2.789805 -0.653701 -0.809777 20 1 0 -3.653705 -0.302030 -0.592160 21 8 0 3.196314 -0.282863 0.323909 22 8 0 3.520897 0.919511 -0.055583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089331 0.000000 3 H 1.771550 1.089338 0.000000 4 H 1.768282 1.091650 1.757714 0.000000 5 C 2.160651 1.525473 2.177676 2.160239 0.000000 6 C 2.737901 2.532258 2.855249 3.475184 1.531000 7 H 2.488516 2.734024 3.191988 3.699501 2.129443 8 H 3.703745 3.450144 3.846754 4.264316 2.128628 9 C 3.412406 3.125820 2.879983 4.144163 2.586663 10 H 4.088514 3.534011 3.165455 4.409323 2.863358 11 H 3.012342 2.815834 2.294259 3.842294 2.852329 12 C 4.534421 4.484217 4.271878 5.545586 3.901471 13 H 5.228252 5.110767 5.026142 6.125118 4.232638 14 H 4.415935 4.627643 4.517479 5.715073 4.213052 15 C 3.459461 2.510546 2.767559 2.757732 1.525602 16 H 3.765174 2.761574 2.571602 3.101514 2.177579 17 H 4.294707 3.459740 3.767188 3.757579 2.161181 18 H 3.758327 2.763014 3.119065 2.560467 2.159908 19 O 2.667302 2.410686 3.367253 2.668861 1.429663 20 H 2.926950 2.566896 3.566172 2.410268 1.958051 21 O 5.528244 5.415033 4.941746 6.453546 5.027225 22 O 5.417871 5.427802 4.814888 6.454126 5.403641 6 7 8 9 10 6 C 0.000000 7 H 1.092237 0.000000 8 H 1.092373 1.751009 0.000000 9 C 1.523526 2.153112 2.154470 0.000000 10 H 2.166024 3.063773 2.506312 1.090605 0.000000 11 H 2.167327 2.517866 3.065697 1.089906 1.760315 12 C 2.497546 2.714139 2.735247 1.513086 2.129023 13 H 2.786755 3.102425 2.576220 2.169084 2.482310 14 H 2.776001 2.541604 3.116187 2.170202 3.053088 15 C 2.532880 3.452419 2.749004 3.109251 2.807105 16 H 2.861484 3.844915 3.223001 2.868528 2.308629 17 H 2.734389 3.711317 2.502258 3.377925 2.961352 18 H 3.474744 4.266074 3.705580 4.134151 3.844056 19 O 2.325405 2.506116 2.489035 3.743084 4.106814 20 H 3.180913 3.389819 3.384242 4.496494 4.760117 21 O 3.784708 4.068746 4.070411 2.443078 2.655514 22 O 4.307925 4.420734 4.854494 2.941941 3.319972 11 12 13 14 15 11 H 0.000000 12 C 2.120377 0.000000 13 H 3.045423 1.089299 0.000000 14 H 2.482165 1.088942 1.781924 0.000000 15 C 3.486414 4.491084 4.666269 5.100397 0.000000 16 H 3.102085 4.287822 4.571080 5.020133 1.089443 17 H 4.030168 4.537099 4.452052 5.223841 1.089489 18 H 4.371499 5.552613 5.752148 6.111906 1.091522 19 O 4.111293 4.814023 4.967313 4.954284 2.410346 20 H 4.754434 5.677456 5.864946 5.843830 2.581509 21 O 2.667643 1.446743 2.012635 2.054458 5.397281 22 O 2.652695 2.275273 3.140012 2.439917 5.913289 16 17 18 19 20 16 H 0.000000 17 H 1.772492 0.000000 18 H 1.757762 1.767805 0.000000 19 O 3.366833 2.672223 2.662556 0.000000 20 H 3.573961 2.956768 2.419717 0.957785 0.000000 21 O 4.930021 5.488237 6.441641 6.103801 6.911028 22 O 5.375731 6.217042 6.879515 6.547424 7.297601 21 22 21 O 0.000000 22 O 1.301950 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 -1.663823 1.680774 -1.412545 2 6 0 -1.857758 1.519020 -0.352892 3 1 0 -1.131597 2.086724 0.227677 4 1 0 -2.846447 1.918759 -0.119647 5 6 0 -1.801857 0.030236 -0.025072 6 6 0 -0.482556 -0.603839 -0.473796 7 1 0 -0.402467 -0.459744 -1.553520 8 1 0 -0.567244 -1.680377 -0.308957 9 6 0 0.772033 -0.074333 0.209404 10 1 0 0.728923 -0.245509 1.285629 11 1 0 0.880143 0.998298 0.049188 12 6 0 2.006736 -0.755557 -0.339112 13 1 0 1.999521 -1.827311 -0.144529 14 1 0 2.132194 -0.575482 -1.405709 15 6 0 -2.072655 -0.207071 1.457431 16 1 0 -1.359831 0.324650 2.086748 17 1 0 -2.020146 -1.270867 1.686706 18 1 0 -3.069955 0.151096 1.719211 19 8 0 -2.784215 -0.661099 -0.800292 20 1 0 -3.647539 -0.306213 -0.585630 21 8 0 3.203476 -0.283705 0.322880 22 8 0 3.528815 0.914112 -0.070137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5118532 0.6391275 0.6238567 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 480.3328081729 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 = 480.3182001366 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.49D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r026-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001803 0.000499 -0.000363 Ang= 0.22 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) = -462.045676842 A.U. after 14 cycles NFock= 14 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 -0.000003789 0.000123778 -0.000269849 2 6 0.000420755 0.000209448 0.000052497 3 1 0.000282194 0.000229847 0.000120099 4 1 -0.000232799 0.000061494 0.000059490 5 6 -0.000778190 -0.000453856 -0.000574469 6 6 -0.000106913 0.000129869 0.000109487 7 1 -0.000057818 0.000028631 -0.000338448 8 1 -0.000099089 -0.000339215 0.000003843 9 6 -0.000432306 0.000254212 0.000023219 10 1 -0.000094597 0.000036988 0.000425249 11 1 -0.000126688 0.000446496 0.000064840 12 6 0.000772870 0.000337959 0.000350255 13 1 0.000246454 -0.000178133 0.000071674 14 1 -0.000052352 -0.000034357 -0.000547921 15 6 0.000380408 -0.000003139 0.000282295 16 1 0.000284028 0.000088124 0.000254088 17 1 -0.000057618 -0.000258884 0.000131668 18 1 -0.000229189 0.000086892 0.000033803 19 8 0.000828054 -0.000329118 -0.000210567 20 1 -0.000445504 0.000134279 0.000076278 21 8 -0.000212193 -0.000213257 -0.000153886 22 8 -0.000285718 -0.000358059 0.000036357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828054 RMS 0.000295337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745421 RMS 0.000226465 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= -9.98D-05 DEPred=-1.17D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 5.0531D-01 2.2270D-01 Trust test= 8.57D-01 RLast= 7.42D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00290 0.00304 0.00306 0.00451 Eigenvalues --- 0.00851 0.01107 0.03188 0.03764 0.04066 Eigenvalues --- 0.04769 0.04881 0.04962 0.05387 0.05433 Eigenvalues --- 0.05435 0.05608 0.05612 0.06274 0.06664 Eigenvalues --- 0.08039 0.08822 0.11690 0.11939 0.12535 Eigenvalues --- 0.13915 0.15814 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16049 0.16097 0.16768 Eigenvalues --- 0.21756 0.21909 0.22934 0.25568 0.28780 Eigenvalues --- 0.28877 0.29039 0.30269 0.31364 0.33977 Eigenvalues --- 0.33996 0.34042 0.34088 0.34154 0.34240 Eigenvalues --- 0.34249 0.34279 0.34296 0.34316 0.34426 Eigenvalues --- 0.35514 0.38162 0.38664 0.53182 0.54795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.11257797D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88244 0.11756 Iteration 1 RMS(Cart)= 0.00485756 RMS(Int)= 0.00001542 Iteration 2 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05854 0.00028 0.00007 0.00058 0.00065 2.05919 R2 2.05855 0.00037 0.00017 0.00062 0.00079 2.05934 R3 2.06292 0.00025 0.00008 0.00048 0.00056 2.06348 R4 2.88273 0.00060 -0.00037 0.00254 0.00217 2.88490 R5 2.89317 -0.00045 -0.00064 -0.00012 -0.00076 2.89241 R6 2.88297 0.00063 -0.00038 0.00264 0.00225 2.88522 R7 2.70167 -0.00010 0.00042 -0.00101 -0.00059 2.70108 R8 2.06403 0.00033 0.00007 0.00073 0.00080 2.06482 R9 2.06429 0.00034 0.00006 0.00077 0.00083 2.06511 R10 2.87905 0.00007 -0.00030 0.00081 0.00051 2.87956 R11 2.06094 0.00042 0.00012 0.00083 0.00095 2.06190 R12 2.05962 0.00042 0.00016 0.00077 0.00093 2.06055 R13 2.85932 0.00067 -0.00011 0.00217 0.00206 2.86138 R14 2.05848 0.00019 0.00001 0.00046 0.00047 2.05894 R15 2.05780 0.00052 0.00003 0.00128 0.00130 2.05911 R16 2.73395 -0.00065 0.00041 -0.00233 -0.00191 2.73203 R17 2.05875 0.00038 0.00017 0.00063 0.00080 2.05955 R18 2.05884 0.00028 0.00007 0.00057 0.00064 2.05948 R19 2.06268 0.00025 0.00008 0.00048 0.00056 2.06323 R20 1.80995 0.00047 0.00017 0.00044 0.00060 1.81056 R21 2.46033 -0.00041 0.00095 -0.00242 -0.00147 2.45886 A1 1.89903 -0.00009 0.00007 -0.00049 -0.00042 1.89861 A2 1.89094 -0.00004 0.00014 -0.00069 -0.00055 1.89040 A3 1.92563 0.00011 -0.00015 0.00082 0.00067 1.92631 A4 1.87447 0.00001 0.00021 -0.00028 -0.00006 1.87441 A5 1.94943 0.00008 -0.00019 0.00090 0.00070 1.95013 A6 1.92266 -0.00008 -0.00007 -0.00034 -0.00041 1.92225 A7 1.95281 -0.00011 -0.00027 -0.00186 -0.00212 1.95069 A8 1.93278 0.00001 0.00018 -0.00041 -0.00024 1.93254 A9 1.90734 0.00017 0.00032 0.00238 0.00270 1.91004 A10 1.95341 -0.00012 -0.00026 -0.00191 -0.00217 1.95124 A11 1.80587 -0.00011 -0.00031 -0.00025 -0.00055 1.80532 A12 1.90682 0.00017 0.00033 0.00231 0.00264 1.90947 A13 1.87369 0.00019 0.00006 0.00012 0.00018 1.87387 A14 1.87247 0.00019 0.00007 0.00019 0.00026 1.87273 A15 2.01999 -0.00075 -0.00115 -0.00097 -0.00212 2.01787 A16 1.85967 -0.00013 0.00040 -0.00049 -0.00009 1.85958 A17 1.91459 0.00027 0.00038 0.00050 0.00088 1.91547 A18 1.91632 0.00027 0.00034 0.00066 0.00100 1.91732 A19 1.93416 0.00003 0.00000 -0.00031 -0.00031 1.93385 A20 1.93671 -0.00003 -0.00002 -0.00045 -0.00048 1.93624 A21 1.93150 -0.00019 -0.00035 0.00011 -0.00024 1.93126 A22 1.87911 -0.00009 0.00005 -0.00102 -0.00097 1.87814 A23 1.89581 0.00010 0.00013 0.00048 0.00061 1.89642 A24 1.88478 0.00019 0.00021 0.00122 0.00144 1.88622 A25 1.95283 0.00020 0.00058 -0.00019 0.00039 1.95322 A26 1.95480 -0.00010 0.00034 -0.00068 -0.00034 1.95446 A27 1.94152 0.00009 -0.00075 0.00185 0.00111 1.94263 A28 1.91605 -0.00006 0.00047 -0.00147 -0.00100 1.91505 A29 1.81794 -0.00026 -0.00072 -0.00094 -0.00166 1.81628 A30 1.87439 0.00012 -0.00001 0.00147 0.00145 1.87584 A31 1.94902 0.00006 -0.00022 0.00083 0.00062 1.94964 A32 1.92605 0.00012 -0.00014 0.00085 0.00071 1.92676 A33 1.92218 -0.00007 -0.00006 -0.00031 -0.00037 1.92181 A34 1.90018 -0.00009 0.00006 -0.00051 -0.00045 1.89973 A35 1.87458 0.00002 0.00024 -0.00025 -0.00001 1.87457 A36 1.89016 -0.00005 0.00013 -0.00069 -0.00056 1.88960 A37 1.89511 0.00010 -0.00097 0.00240 0.00143 1.89654 A38 1.94834 -0.00048 -0.00175 0.00170 -0.00005 1.94829 D1 0.94941 0.00009 0.00160 0.00624 0.00785 0.95726 D2 -3.14135 -0.00015 0.00120 0.00202 0.00322 -3.13812 D3 -1.03998 0.00018 0.00194 0.00617 0.00810 -1.03188 D4 -1.16520 0.00007 0.00175 0.00570 0.00744 -1.15775 D5 1.02723 -0.00016 0.00134 0.00147 0.00282 1.03005 D6 3.12859 0.00016 0.00208 0.00562 0.00770 3.13629 D7 3.03638 0.00006 0.00165 0.00569 0.00734 3.04371 D8 -1.05438 -0.00018 0.00124 0.00147 0.00271 -1.05167 D9 1.04698 0.00015 0.00198 0.00561 0.00759 1.05457 D10 -1.03823 -0.00007 0.00039 -0.00238 -0.00199 -1.04022 D11 -3.03128 -0.00010 -0.00014 -0.00196 -0.00210 -3.03338 D12 1.10619 -0.00009 0.00014 -0.00230 -0.00215 1.10403 D13 3.06391 0.00010 0.00055 0.00107 0.00162 3.06553 D14 1.07086 0.00007 0.00003 0.00149 0.00151 1.07237 D15 -1.07486 0.00008 0.00031 0.00115 0.00146 -1.07340 D16 1.01301 0.00002 0.00046 -0.00060 -0.00014 1.01286 D17 -0.98004 -0.00001 -0.00006 -0.00018 -0.00025 -0.98029 D18 -3.12576 0.00000 0.00022 -0.00052 -0.00030 -3.12607 D19 -1.01441 0.00015 -0.00154 -0.00308 -0.00462 -1.01903 D20 -3.13049 0.00014 -0.00138 -0.00357 -0.00495 -3.13544 D21 1.06675 0.00017 -0.00142 -0.00306 -0.00448 1.06227 D22 1.17768 -0.00008 -0.00195 -0.00727 -0.00922 1.16846 D23 -0.93840 -0.00009 -0.00179 -0.00777 -0.00955 -0.94795 D24 -3.02434 -0.00006 -0.00183 -0.00725 -0.00908 -3.03342 D25 -3.11608 -0.00018 -0.00227 -0.00726 -0.00953 -3.12562 D26 1.05103 -0.00019 -0.00211 -0.00776 -0.00987 1.04116 D27 -1.03492 -0.00016 -0.00215 -0.00725 -0.00939 -1.04431 D28 -1.04155 -0.00011 -0.00027 -0.00152 -0.00180 -1.04335 D29 -3.12433 -0.00001 0.00005 -0.00036 -0.00032 -3.12465 D30 1.07562 0.00011 0.00036 0.00089 0.00125 1.07687 D31 1.05864 -0.00004 -0.00001 -0.00147 -0.00148 1.05716 D32 -1.02811 0.00007 -0.00005 0.00031 0.00026 -1.02786 D33 -3.12024 -0.00003 -0.00008 -0.00100 -0.00108 -3.12132 D34 -3.10186 -0.00013 -0.00046 -0.00162 -0.00207 -3.10394 D35 1.09457 -0.00001 -0.00050 0.00016 -0.00034 1.09423 D36 -0.99756 -0.00011 -0.00053 -0.00115 -0.00167 -0.99923 D37 -1.06379 0.00003 0.00046 -0.00154 -0.00108 -1.06488 D38 3.13264 0.00014 0.00041 0.00024 0.00065 3.13329 D39 1.04051 0.00005 0.00039 -0.00107 -0.00068 1.03983 D40 -1.09344 -0.00005 -0.00065 0.00041 -0.00024 -1.09368 D41 1.06659 -0.00005 0.00066 -0.00217 -0.00151 1.06507 D42 -3.11875 0.00009 0.00036 0.00052 0.00088 -3.11787 D43 1.03355 -0.00007 -0.00079 0.00041 -0.00038 1.03317 D44 -3.08961 -0.00007 0.00053 -0.00218 -0.00165 -3.09126 D45 -0.99176 0.00007 0.00022 0.00052 0.00074 -0.99102 D46 3.06675 -0.00002 -0.00055 0.00012 -0.00043 3.06632 D47 -1.05641 -0.00002 0.00076 -0.00247 -0.00170 -1.05812 D48 1.04144 0.00012 0.00046 0.00023 0.00069 1.04213 D49 -1.29682 0.00008 -0.00121 0.00560 0.00439 -1.29243 D50 2.87971 -0.00005 -0.00108 0.00542 0.00434 2.88405 D51 0.84795 0.00009 -0.00127 0.00689 0.00563 0.85358 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.018866 0.001800 NO RMS Displacement 0.004861 0.001200 NO Predicted change in Energy=-1.381673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.674900 1.696466 -1.397329 2 6 0 -1.863315 1.522383 -0.338279 3 1 0 -1.132378 2.082140 0.244794 4 1 0 -2.850003 1.921979 -0.095139 5 6 0 -1.810069 0.028657 -0.027603 6 6 0 -0.490091 -0.598892 -0.482094 7 1 0 -0.409170 -0.443011 -1.560544 8 1 0 -0.573441 -1.677706 -0.328965 9 6 0 0.761840 -0.073213 0.209486 10 1 0 0.715886 -0.254726 1.284410 11 1 0 0.866911 1.001858 0.060678 12 6 0 2.000085 -0.747135 -0.343057 13 1 0 1.995050 -1.820976 -0.158798 14 1 0 2.126637 -0.557435 -1.408560 15 6 0 -2.077947 -0.224995 1.453952 16 1 0 -1.359479 0.294089 2.088117 17 1 0 -2.032520 -1.292051 1.670870 18 1 0 -3.072291 0.136883 1.723006 19 8 0 -2.790299 -0.655420 -0.811332 20 1 0 -3.655281 -0.305092 -0.594438 21 8 0 3.194257 -0.281486 0.325717 22 8 0 3.516024 0.921993 -0.049992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089675 0.000000 3 H 1.771904 1.089758 0.000000 4 H 1.768451 1.091946 1.758250 0.000000 5 C 2.162408 1.526621 2.179509 2.161178 0.000000 6 C 2.740455 2.531054 2.851110 3.474724 1.530595 7 H 2.491199 2.733357 3.187266 3.701115 2.129530 8 H 3.706704 3.450280 3.844223 4.265576 2.128789 9 C 3.413403 3.120483 2.869644 4.137511 2.584822 10 H 4.088366 3.527537 3.155602 4.399632 2.860443 11 H 3.011489 2.807890 2.279926 3.832277 2.849761 12 C 4.537422 4.480691 4.261771 5.541569 3.901108 13 H 5.232102 5.108546 5.017769 6.122769 4.232882 14 H 4.419488 4.625025 4.508005 5.713100 4.212861 15 C 3.461830 2.512268 2.771107 2.757762 1.526795 16 H 3.770210 2.765855 2.578088 3.104560 2.179393 17 H 4.298019 3.462131 3.772149 3.757267 2.162999 18 H 3.757858 2.762269 3.119679 2.557662 2.160914 19 O 2.668122 2.413691 3.370214 2.675721 1.429350 20 H 2.927930 2.572241 3.573266 2.420252 1.958953 21 O 5.530812 5.410533 4.930826 6.447128 5.026361 22 O 5.418563 5.420412 4.800050 6.444246 5.400539 6 7 8 9 10 6 C 0.000000 7 H 1.092658 0.000000 8 H 1.092811 1.751640 0.000000 9 C 1.523795 2.154303 2.155760 0.000000 10 H 2.166418 3.065121 2.508030 1.091110 0.000000 11 H 2.167592 2.518807 3.067002 1.090396 1.760492 12 C 2.498457 2.716483 2.736640 1.514175 2.130794 13 H 2.788178 3.105472 2.578106 2.170510 2.484401 14 H 2.776207 2.542933 3.116240 2.171455 3.055150 15 C 2.531671 3.452468 2.748218 3.104211 2.799131 16 H 2.856437 3.841761 3.216849 2.857299 2.292222 17 H 2.737665 3.714589 2.505391 3.380777 2.962959 18 H 3.474419 4.267340 3.707771 4.127401 3.833537 19 O 2.324339 2.505237 2.488415 3.741487 4.104391 20 H 3.180781 3.389634 3.384122 4.495667 4.758120 21 O 3.785198 4.070475 4.071068 2.444083 2.657467 22 O 4.306827 4.421782 4.853863 2.939949 3.317541 11 12 13 14 15 11 H 0.000000 12 C 2.122749 0.000000 13 H 3.047829 1.089546 0.000000 14 H 2.485350 1.089632 1.782065 0.000000 15 C 3.481174 4.486895 4.662342 5.097354 0.000000 16 H 3.093260 4.275678 4.557960 5.010474 1.089867 17 H 4.032547 4.540346 4.455196 5.226962 1.089828 18 H 4.362204 5.547892 5.749117 6.108816 1.091817 19 O 4.108790 4.814091 4.968289 4.954043 2.413343 20 H 4.752632 5.678183 5.866339 5.844403 2.586561 21 O 2.670910 1.445730 2.010692 2.055159 5.391869 22 O 2.652627 2.273752 3.138324 2.442296 5.905078 16 17 18 19 20 16 H 0.000000 17 H 1.772828 0.000000 18 H 1.758335 1.767963 0.000000 19 O 3.369809 2.672238 2.670231 0.000000 20 H 3.581316 2.956190 2.430178 0.958105 0.000000 21 O 4.916691 5.490890 6.434056 6.103083 6.911108 22 O 5.360626 6.216889 6.867737 6.545043 7.295874 21 22 21 O 0.000000 22 O 1.301174 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 -1.667077 1.677591 -1.419265 2 6 0 -1.853632 1.519061 -0.357447 3 1 0 -1.120585 2.085901 0.216056 4 1 0 -2.839160 1.923777 -0.118099 5 6 0 -1.802239 0.029865 -0.025444 6 6 0 -0.484229 -0.606379 -0.473514 7 1 0 -0.405237 -0.466146 -1.554253 8 1 0 -0.569061 -1.682740 -0.304731 9 6 0 0.769973 -0.072936 0.207931 10 1 0 0.725897 -0.238909 1.285442 11 1 0 0.876528 0.999707 0.043478 12 6 0 2.005974 -0.756819 -0.337351 13 1 0 1.999528 -1.827892 -0.137669 14 1 0 2.130680 -0.582661 -1.405721 15 6 0 -2.067533 -0.202022 1.460137 16 1 0 -1.346919 0.324905 2.085335 17 1 0 -2.023439 -1.265926 1.692275 18 1 0 -3.060727 0.165365 1.725954 19 8 0 -2.785191 -0.663743 -0.797296 20 1 0 -3.649148 -0.308874 -0.583727 21 8 0 3.202272 -0.283629 0.322269 22 8 0 3.525275 0.913782 -0.071341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5075720 0.6399134 0.6245848 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 480.3777399919 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 = 480.3631269914 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.50D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r026-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001540 -0.000214 0.000154 Ang= 0.18 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) = -462.045689411 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 0.000019439 -0.000034214 -0.000060942 2 6 -0.000094927 -0.000015157 0.000079337 3 1 0.000033060 -0.000031181 0.000034558 4 1 -0.000085097 0.000024287 0.000005140 5 6 -0.000119198 -0.000133887 -0.000139572 6 6 0.000145259 -0.000053278 -0.000024933 7 1 0.000005632 0.000005383 -0.000060481 8 1 0.000003480 -0.000057104 -0.000000369 9 6 -0.000051442 0.000043466 -0.000035968 10 1 0.000031225 -0.000013000 0.000043823 11 1 0.000030565 0.000027732 -0.000002396 12 6 0.000116407 0.000124852 0.000094565 13 1 0.000021461 -0.000037468 0.000025339 14 1 -0.000037783 0.000002330 -0.000102412 15 6 -0.000072891 0.000085787 -0.000027205 16 1 0.000016123 0.000032034 -0.000020306 17 1 0.000017147 -0.000061854 -0.000036270 18 1 -0.000086466 0.000019298 0.000018277 19 8 0.000370870 0.000114252 0.000151562 20 1 -0.000133094 0.000092857 0.000078895 21 8 -0.000156796 -0.000562033 0.000132534 22 8 0.000027029 0.000426897 -0.000153175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562033 RMS 0.000121700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000445527 RMS 0.000075856 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= -1.26D-05 DEPred=-1.38D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 5.0531D-01 1.0276D-01 Trust test= 9.10D-01 RLast= 3.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00290 0.00304 0.00314 0.00451 Eigenvalues --- 0.00817 0.01107 0.03198 0.03762 0.04268 Eigenvalues --- 0.04781 0.04896 0.04915 0.05387 0.05427 Eigenvalues --- 0.05436 0.05607 0.05610 0.06563 0.06673 Eigenvalues --- 0.08119 0.08813 0.11703 0.11934 0.12522 Eigenvalues --- 0.13747 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16078 0.16336 0.16780 Eigenvalues --- 0.21554 0.22080 0.23290 0.25906 0.27989 Eigenvalues --- 0.28877 0.29186 0.29698 0.31351 0.33706 Eigenvalues --- 0.33977 0.34005 0.34043 0.34139 0.34215 Eigenvalues --- 0.34247 0.34278 0.34296 0.34315 0.34378 Eigenvalues --- 0.34679 0.37536 0.39372 0.53724 0.57603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07722050D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90056 0.08406 0.01539 Iteration 1 RMS(Cart)= 0.00127292 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00006 -0.00006 0.00026 0.00021 2.05940 R2 2.05934 0.00002 -0.00006 0.00019 0.00014 2.05948 R3 2.06348 0.00009 -0.00005 0.00032 0.00028 2.06376 R4 2.88490 -0.00006 -0.00026 0.00024 -0.00002 2.88488 R5 2.89241 0.00018 -0.00001 0.00051 0.00050 2.89291 R6 2.88522 -0.00006 -0.00027 0.00028 0.00001 2.88523 R7 2.70108 -0.00039 0.00011 -0.00102 -0.00091 2.70017 R8 2.06482 0.00006 -0.00007 0.00030 0.00023 2.06505 R9 2.06511 0.00006 -0.00007 0.00029 0.00022 2.06533 R10 2.87956 -0.00001 -0.00009 0.00011 0.00002 2.87958 R11 2.06190 0.00004 -0.00008 0.00028 0.00020 2.06210 R12 2.06055 0.00003 -0.00007 0.00023 0.00016 2.06071 R13 2.86138 0.00000 -0.00022 0.00038 0.00016 2.86153 R14 2.05894 0.00004 -0.00004 0.00020 0.00015 2.05909 R15 2.05911 0.00010 -0.00013 0.00048 0.00036 2.05946 R16 2.73203 -0.00016 0.00024 -0.00075 -0.00051 2.73152 R17 2.05955 0.00001 -0.00006 0.00017 0.00011 2.05966 R18 2.05948 0.00005 -0.00005 0.00025 0.00020 2.05967 R19 2.06323 0.00009 -0.00004 0.00033 0.00029 2.06352 R20 1.81056 0.00017 -0.00004 0.00038 0.00035 1.81090 R21 2.45886 0.00045 0.00027 0.00032 0.00059 2.45945 A1 1.89861 0.00005 0.00005 0.00009 0.00014 1.89875 A2 1.89040 0.00002 0.00007 0.00002 0.00009 1.89049 A3 1.92631 -0.00005 -0.00009 -0.00022 -0.00030 1.92600 A4 1.87441 0.00003 0.00003 0.00024 0.00027 1.87468 A5 1.95013 -0.00006 -0.00010 -0.00021 -0.00031 1.94983 A6 1.92225 0.00002 0.00003 0.00010 0.00013 1.92239 A7 1.95069 0.00005 0.00018 0.00029 0.00047 1.95115 A8 1.93254 -0.00007 0.00005 -0.00047 -0.00042 1.93212 A9 1.91004 -0.00001 -0.00023 -0.00008 -0.00030 1.90974 A10 1.95124 0.00007 0.00018 0.00045 0.00063 1.95187 A11 1.80532 -0.00002 0.00001 -0.00004 -0.00003 1.80530 A12 1.90947 -0.00002 -0.00022 -0.00014 -0.00036 1.90911 A13 1.87387 -0.00002 -0.00001 -0.00009 -0.00010 1.87377 A14 1.87273 -0.00002 -0.00002 0.00007 0.00005 1.87278 A15 2.01787 0.00008 0.00006 0.00013 0.00019 2.01805 A16 1.85958 0.00001 0.00006 -0.00019 -0.00012 1.85945 A17 1.91547 -0.00003 -0.00004 -0.00005 -0.00008 1.91539 A18 1.91732 -0.00002 -0.00005 0.00010 0.00004 1.91736 A19 1.93385 0.00005 0.00003 0.00027 0.00031 1.93415 A20 1.93624 0.00004 0.00004 0.00018 0.00022 1.93646 A21 1.93126 -0.00010 -0.00002 -0.00049 -0.00051 1.93075 A22 1.87814 -0.00002 0.00010 -0.00008 0.00002 1.87816 A23 1.89642 0.00001 -0.00004 -0.00003 -0.00008 1.89634 A24 1.88622 0.00002 -0.00011 0.00015 0.00004 1.88626 A25 1.95322 0.00003 0.00004 0.00016 0.00019 1.95341 A26 1.95446 -0.00005 0.00008 -0.00037 -0.00030 1.95417 A27 1.94263 -0.00001 -0.00021 0.00023 0.00003 1.94265 A28 1.91505 0.00000 0.00016 -0.00021 -0.00005 1.91500 A29 1.81628 -0.00002 0.00007 -0.00044 -0.00037 1.81592 A30 1.87584 0.00005 -0.00015 0.00066 0.00051 1.87635 A31 1.94964 -0.00004 -0.00009 -0.00008 -0.00017 1.94947 A32 1.92676 -0.00006 -0.00009 -0.00025 -0.00033 1.92642 A33 1.92181 0.00002 0.00003 0.00007 0.00010 1.92191 A34 1.89973 0.00005 0.00005 0.00014 0.00019 1.89992 A35 1.87457 0.00002 0.00003 0.00012 0.00015 1.87472 A36 1.88960 0.00002 0.00007 0.00002 0.00009 1.88969 A37 1.89654 -0.00010 -0.00027 -0.00019 -0.00045 1.89608 A38 1.94829 -0.00020 -0.00022 -0.00053 -0.00075 1.94754 D1 0.95726 -0.00004 -0.00057 -0.00069 -0.00126 0.95600 D2 -3.13812 0.00004 -0.00016 -0.00025 -0.00041 -3.13853 D3 -1.03188 -0.00004 -0.00055 -0.00076 -0.00132 -1.03320 D4 -1.15775 -0.00002 -0.00051 -0.00051 -0.00102 -1.15878 D5 1.03005 0.00006 -0.00010 -0.00006 -0.00017 1.02988 D6 3.13629 -0.00002 -0.00049 -0.00058 -0.00107 3.13522 D7 3.04371 -0.00003 -0.00051 -0.00074 -0.00125 3.04246 D8 -1.05167 0.00004 -0.00011 -0.00029 -0.00040 -1.05207 D9 1.05457 -0.00003 -0.00050 -0.00081 -0.00131 1.05327 D10 -1.04022 -0.00001 0.00025 -0.00106 -0.00081 -1.04103 D11 -3.03338 0.00000 0.00019 -0.00084 -0.00065 -3.03402 D12 1.10403 -0.00001 0.00023 -0.00110 -0.00087 1.10316 D13 3.06553 0.00000 -0.00009 -0.00100 -0.00109 3.06444 D14 1.07237 0.00001 -0.00015 -0.00078 -0.00093 1.07145 D15 -1.07340 0.00000 -0.00010 -0.00105 -0.00115 -1.07455 D16 1.01286 -0.00001 0.00007 -0.00103 -0.00096 1.01190 D17 -0.98029 0.00001 0.00002 -0.00081 -0.00079 -0.98109 D18 -3.12607 0.00000 0.00006 -0.00108 -0.00102 -3.12709 D19 -1.01903 -0.00004 0.00026 0.00061 0.00087 -1.01816 D20 -3.13544 -0.00003 0.00031 0.00066 0.00098 -3.13447 D21 1.06227 -0.00003 0.00026 0.00076 0.00102 1.06329 D22 1.16846 0.00002 0.00066 0.00097 0.00163 1.17010 D23 -0.94795 0.00003 0.00072 0.00102 0.00174 -0.94621 D24 -3.03342 0.00003 0.00066 0.00111 0.00178 -3.03164 D25 -3.12562 0.00003 0.00065 0.00109 0.00175 -3.12387 D26 1.04116 0.00003 0.00071 0.00114 0.00185 1.04301 D27 -1.04431 0.00004 0.00065 0.00124 0.00189 -1.04242 D28 -1.04335 0.00005 0.00014 0.00002 0.00016 -1.04319 D29 -3.12465 0.00000 0.00004 -0.00026 -0.00023 -3.12488 D30 1.07687 -0.00006 -0.00008 -0.00070 -0.00077 1.07610 D31 1.05716 0.00002 0.00015 0.00002 0.00017 1.05733 D32 -1.02786 -0.00002 -0.00003 -0.00018 -0.00021 -1.02807 D33 -3.12132 0.00000 0.00010 -0.00016 -0.00007 -3.12139 D34 -3.10394 0.00003 0.00015 -0.00004 0.00010 -3.10383 D35 1.09423 -0.00001 -0.00003 -0.00024 -0.00027 1.09396 D36 -0.99923 0.00001 0.00010 -0.00023 -0.00013 -0.99936 D37 -1.06488 0.00001 0.00017 -0.00024 -0.00007 -1.06495 D38 3.13329 -0.00003 -0.00001 -0.00044 -0.00045 3.13284 D39 1.03983 -0.00001 0.00012 -0.00042 -0.00030 1.03953 D40 -1.09368 -0.00001 -0.00006 -0.00045 -0.00051 -1.09418 D41 1.06507 -0.00001 0.00024 -0.00089 -0.00065 1.06442 D42 -3.11787 0.00001 -0.00004 -0.00014 -0.00019 -3.11805 D43 1.03317 0.00000 -0.00007 -0.00043 -0.00050 1.03268 D44 -3.09126 -0.00001 0.00023 -0.00088 -0.00065 -3.09191 D45 -0.99102 0.00001 -0.00004 -0.00013 -0.00018 -0.99120 D46 3.06632 -0.00001 -0.00003 -0.00046 -0.00049 3.06583 D47 -1.05812 -0.00001 0.00027 -0.00091 -0.00064 -1.05876 D48 1.04213 0.00001 -0.00001 -0.00016 -0.00017 1.04196 D49 -1.29243 0.00004 -0.00059 0.00369 0.00309 -1.28934 D50 2.88405 0.00003 -0.00057 0.00364 0.00307 2.88712 D51 0.85358 0.00001 -0.00073 0.00381 0.00308 0.85666 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004584 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-1.152730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.673449 1.696840 -1.396426 2 6 0 -1.863343 1.522544 -0.337562 3 1 0 -1.133238 2.082196 0.246788 4 1 0 -2.850688 1.921689 -0.095686 5 6 0 -1.809722 0.028736 -0.027400 6 6 0 -0.489457 -0.599013 -0.481680 7 1 0 -0.408683 -0.443634 -1.560338 8 1 0 -0.572697 -1.677894 -0.328131 9 6 0 0.762616 -0.072933 0.209362 10 1 0 0.717240 -0.253856 1.284517 11 1 0 0.867984 1.002100 0.059861 12 6 0 2.000377 -0.747687 -0.343480 13 1 0 1.995459 -1.821438 -0.158229 14 1 0 2.125829 -0.558987 -1.409483 15 6 0 -2.079085 -0.224971 1.453881 16 1 0 -1.361905 0.295211 2.088702 17 1 0 -2.032423 -1.292092 1.670745 18 1 0 -3.074380 0.135618 1.721764 19 8 0 -2.789430 -0.654738 -0.811427 20 1 0 -3.654444 -0.304144 -0.594281 21 8 0 3.194905 -0.282030 0.324067 22 8 0 3.514039 0.922793 -0.050663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089786 0.000000 3 H 1.772140 1.089829 0.000000 4 H 1.768721 1.092094 1.758603 0.000000 5 C 2.162262 1.526610 2.179336 2.161376 0.000000 6 C 2.740354 2.531667 2.852017 3.475391 1.530862 7 H 2.491612 2.734424 3.189122 3.701804 2.129775 8 H 3.706985 3.450893 3.844868 4.266178 2.129144 9 C 3.412487 3.120951 2.870582 4.138543 2.585211 10 H 4.087550 3.527909 3.155675 4.400916 2.861209 11 H 3.010368 2.808728 2.281762 3.833844 2.850467 12 C 4.536674 4.481330 4.263355 5.542545 3.901230 13 H 5.231855 5.109279 5.019078 6.123729 4.233162 14 H 4.418534 4.625503 4.510055 5.713627 4.212378 15 C 3.461524 2.511896 2.770328 2.757658 1.526799 16 H 3.769316 2.764876 2.576479 3.103781 2.179320 17 H 4.297687 3.461800 3.771207 3.757422 2.162840 18 H 3.758075 2.762426 3.119735 2.557970 2.161101 19 O 2.667875 2.413036 3.369510 2.674699 1.428868 20 H 2.927749 2.571135 3.571903 2.418461 1.958357 21 O 5.529638 5.411110 4.932378 6.448392 5.026569 22 O 5.414819 5.418326 4.798946 6.442792 5.398361 6 7 8 9 10 6 C 0.000000 7 H 1.092780 0.000000 8 H 1.092928 1.751750 0.000000 9 C 1.523806 2.154344 2.155889 0.000000 10 H 2.166726 3.065439 2.508477 1.091215 0.000000 11 H 2.167827 2.518942 3.067323 1.090481 1.760662 12 C 2.498094 2.716019 2.736097 1.514259 2.130889 13 H 2.788145 3.105503 2.577770 2.170782 2.484487 14 H 2.775273 2.541616 3.115014 2.171464 3.055301 15 C 2.532434 3.453052 2.748774 3.105995 2.801598 16 H 2.857913 3.843178 3.218241 2.860251 2.295872 17 H 2.737524 3.714338 2.505025 3.381454 2.964414 18 H 3.475151 4.267747 3.708006 4.129575 3.836568 19 O 2.324159 2.504674 2.488841 3.741329 4.104927 20 H 3.180687 3.389349 3.384552 4.495522 4.758574 21 O 3.784736 4.069760 4.070458 2.443954 2.657458 22 O 4.304607 4.419727 4.852007 2.937586 3.315010 11 12 13 14 15 11 H 0.000000 12 C 2.122912 0.000000 13 H 3.048136 1.089625 0.000000 14 H 2.485586 1.089821 1.782251 0.000000 15 C 3.483420 4.488402 4.663637 5.098208 0.000000 16 H 3.096497 4.278795 4.560789 5.013107 1.089924 17 H 4.033686 4.540590 4.455243 5.226500 1.089933 18 H 4.365197 5.549650 5.750452 6.109775 1.091969 19 O 4.108642 4.813509 4.968201 4.952435 2.412656 20 H 4.752529 5.677731 5.866321 5.843034 2.585148 21 O 2.670834 1.445460 2.010239 2.055439 5.393951 22 O 2.649549 2.273195 3.138226 2.443193 5.904579 16 17 18 19 20 16 H 0.000000 17 H 1.773080 0.000000 18 H 1.758603 1.768228 0.000000 19 O 3.369122 2.672163 2.668879 0.000000 20 H 3.579575 2.955898 2.427741 0.958289 0.000000 21 O 4.920534 5.491696 6.436763 6.102502 6.910675 22 O 5.361490 6.215481 6.867926 6.542254 7.293013 21 22 21 O 0.000000 22 O 1.301486 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 -1.665461 1.676717 -1.419790 2 6 0 -1.853779 1.518662 -0.358099 3 1 0 -1.121803 2.085902 0.216512 4 1 0 -2.840090 1.922935 -0.120560 5 6 0 -1.801903 0.029605 -0.025595 6 6 0 -0.483392 -0.606957 -0.472647 7 1 0 -0.404257 -0.467945 -1.553656 8 1 0 -0.568015 -1.683276 -0.302744 9 6 0 0.770684 -0.072492 0.208254 10 1 0 0.726902 -0.237154 1.286085 11 1 0 0.877436 1.000006 0.042418 12 6 0 2.006448 -0.757410 -0.336499 13 1 0 2.000210 -1.828244 -0.135109 14 1 0 2.130334 -0.584958 -1.405434 15 6 0 -2.069077 -0.201376 1.459795 16 1 0 -1.349999 0.327179 2.085487 17 1 0 -2.023670 -1.265185 1.692606 18 1 0 -3.063351 0.164749 1.723931 19 8 0 -2.784018 -0.664058 -0.797570 20 1 0 -3.648115 -0.308892 -0.584238 21 8 0 3.202846 -0.283624 0.321917 22 8 0 3.523170 0.914929 -0.071442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5071408 0.6400658 0.6246808 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 480.3886211789 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 = 480.3740083367 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.50D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r026-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 0.000081 -0.000076 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045690571 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.000001236 -0.000005438 0.000008238 2 6 0.000021058 0.000025934 0.000018524 3 1 -0.000009160 -0.000013762 -0.000007452 4 1 0.000012364 -0.000020130 -0.000003996 5 6 -0.000059870 -0.000046211 -0.000055026 6 6 0.000043005 0.000011268 0.000023440 7 1 -0.000012683 0.000009721 0.000019219 8 1 -0.000005210 0.000022229 0.000002724 9 6 -0.000047939 -0.000001542 -0.000016069 10 1 0.000000506 -0.000001398 -0.000014062 11 1 0.000010575 -0.000037992 -0.000004796 12 6 0.000038958 0.000026655 0.000053991 13 1 -0.000030102 0.000004291 -0.000004016 14 1 -0.000011058 -0.000012417 0.000017877 15 6 0.000027938 0.000009463 0.000020213 16 1 -0.000001949 -0.000007216 -0.000013048 17 1 -0.000000930 0.000008979 -0.000006487 18 1 0.000013662 -0.000002691 -0.000017001 19 8 -0.000003783 0.000031548 0.000024401 20 1 0.000010914 -0.000013845 -0.000002529 21 8 -0.000064703 -0.000200979 -0.000007128 22 8 0.000069642 0.000213534 -0.000037016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213534 RMS 0.000043760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225124 RMS 0.000026058 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=-1.15D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-03 DXNew= 5.0531D-01 2.6162D-02 Trust test= 1.01D+00 RLast= 8.72D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00232 0.00291 0.00302 0.00316 0.00448 Eigenvalues --- 0.00719 0.01105 0.03198 0.03766 0.04326 Eigenvalues --- 0.04821 0.04895 0.04917 0.05367 0.05429 Eigenvalues --- 0.05450 0.05605 0.05611 0.06608 0.06692 Eigenvalues --- 0.08084 0.08824 0.11673 0.11944 0.12522 Eigenvalues --- 0.13896 0.15881 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16087 0.16278 0.17032 Eigenvalues --- 0.21105 0.22251 0.23367 0.26352 0.28760 Eigenvalues --- 0.28885 0.29310 0.30307 0.32198 0.33975 Eigenvalues --- 0.33996 0.34036 0.34056 0.34180 0.34197 Eigenvalues --- 0.34277 0.34295 0.34315 0.34374 0.34484 Eigenvalues --- 0.35671 0.37685 0.39505 0.50519 0.55969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.26219510D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03107 -0.02982 -0.00145 0.00020 Iteration 1 RMS(Cart)= 0.00052151 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 -0.00001 0.00001 0.00001 0.00002 2.05941 R2 2.05948 -0.00002 0.00001 -0.00003 -0.00002 2.05946 R3 2.06376 -0.00002 0.00001 -0.00002 -0.00001 2.06375 R4 2.88488 -0.00002 0.00000 -0.00002 -0.00002 2.88485 R5 2.89291 -0.00003 0.00001 -0.00005 -0.00004 2.89287 R6 2.88523 -0.00003 0.00000 -0.00005 -0.00005 2.88518 R7 2.70017 -0.00002 -0.00003 -0.00020 -0.00023 2.69994 R8 2.06505 -0.00002 0.00001 -0.00002 -0.00001 2.06505 R9 2.06533 -0.00002 0.00001 -0.00003 -0.00002 2.06532 R10 2.87958 -0.00003 0.00000 -0.00011 -0.00011 2.87947 R11 2.06210 -0.00001 0.00001 0.00000 0.00000 2.06210 R12 2.06071 -0.00004 0.00001 -0.00008 -0.00007 2.06064 R13 2.86153 -0.00002 0.00001 -0.00002 -0.00001 2.86152 R14 2.05909 0.00000 0.00001 0.00001 0.00002 2.05911 R15 2.05946 -0.00002 0.00001 0.00000 0.00001 2.05947 R16 2.73152 -0.00001 -0.00002 -0.00014 -0.00015 2.73137 R17 2.05966 -0.00001 0.00000 -0.00002 -0.00001 2.05965 R18 2.05967 -0.00001 0.00001 0.00000 0.00001 2.05968 R19 2.06352 -0.00002 0.00001 -0.00001 0.00000 2.06352 R20 1.81090 -0.00002 0.00001 0.00002 0.00003 1.81093 R21 2.45945 0.00023 0.00002 0.00041 0.00043 2.45988 A1 1.89875 0.00000 0.00000 0.00005 0.00006 1.89881 A2 1.89049 0.00001 0.00000 0.00003 0.00003 1.89052 A3 1.92600 0.00000 -0.00001 -0.00005 -0.00005 1.92595 A4 1.87468 0.00001 0.00001 0.00011 0.00012 1.87480 A5 1.94983 0.00000 -0.00001 -0.00003 -0.00004 1.94979 A6 1.92239 -0.00002 0.00000 -0.00011 -0.00010 1.92228 A7 1.95115 0.00000 0.00001 -0.00010 -0.00009 1.95107 A8 1.93212 0.00000 -0.00001 -0.00017 -0.00018 1.93194 A9 1.90974 0.00000 -0.00001 0.00014 0.00014 1.90988 A10 1.95187 -0.00002 0.00002 -0.00019 -0.00018 1.95169 A11 1.80530 0.00002 0.00000 0.00023 0.00023 1.80553 A12 1.90911 0.00000 -0.00001 0.00013 0.00012 1.90923 A13 1.87377 -0.00001 0.00000 -0.00009 -0.00010 1.87367 A14 1.87278 -0.00001 0.00000 -0.00008 -0.00008 1.87270 A15 2.01805 0.00000 0.00000 0.00000 0.00001 2.01806 A16 1.85945 0.00000 0.00000 0.00007 0.00007 1.85953 A17 1.91539 0.00001 0.00000 0.00008 0.00007 1.91546 A18 1.91736 0.00000 0.00000 0.00002 0.00003 1.91739 A19 1.93415 0.00000 0.00001 0.00007 0.00008 1.93423 A20 1.93646 0.00001 0.00001 0.00007 0.00008 1.93654 A21 1.93075 0.00000 -0.00002 -0.00011 -0.00012 1.93063 A22 1.87816 0.00000 0.00000 0.00007 0.00007 1.87823 A23 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A24 1.88626 -0.00001 0.00000 -0.00010 -0.00010 1.88616 A25 1.95341 -0.00003 0.00001 -0.00021 -0.00020 1.95321 A26 1.95417 -0.00002 -0.00001 -0.00020 -0.00021 1.95396 A27 1.94265 0.00005 0.00000 0.00034 0.00034 1.94300 A28 1.91500 0.00001 0.00000 -0.00013 -0.00013 1.91486 A29 1.81592 0.00000 -0.00001 0.00014 0.00013 1.81605 A30 1.87635 -0.00001 0.00002 0.00009 0.00010 1.87646 A31 1.94947 -0.00001 0.00000 -0.00004 -0.00004 1.94943 A32 1.92642 0.00000 -0.00001 -0.00004 -0.00005 1.92637 A33 1.92191 -0.00002 0.00000 -0.00011 -0.00011 1.92179 A34 1.89992 0.00001 0.00001 0.00006 0.00007 1.89999 A35 1.87472 0.00001 0.00001 0.00010 0.00011 1.87483 A36 1.88969 0.00001 0.00000 0.00004 0.00004 1.88974 A37 1.89608 0.00001 -0.00001 0.00006 0.00004 1.89612 A38 1.94754 0.00007 -0.00003 0.00023 0.00021 1.94775 D1 0.95600 0.00001 -0.00003 -0.00007 -0.00009 0.95590 D2 -3.13853 -0.00001 -0.00001 -0.00052 -0.00053 -3.13906 D3 -1.03320 0.00000 -0.00003 -0.00038 -0.00041 -1.03360 D4 -1.15878 0.00001 -0.00002 -0.00008 -0.00010 -1.15888 D5 1.02988 -0.00001 0.00000 -0.00053 -0.00053 1.02935 D6 3.13522 0.00000 -0.00002 -0.00039 -0.00041 3.13480 D7 3.04246 0.00001 -0.00003 -0.00013 -0.00015 3.04231 D8 -1.05207 -0.00001 -0.00001 -0.00058 -0.00059 -1.05266 D9 1.05327 -0.00001 -0.00003 -0.00044 -0.00047 1.05280 D10 -1.04103 -0.00001 -0.00003 0.00016 0.00013 -1.04090 D11 -3.03402 -0.00001 -0.00002 0.00016 0.00013 -3.03389 D12 1.10316 0.00000 -0.00003 0.00019 0.00016 1.10332 D13 3.06444 0.00001 -0.00003 0.00060 0.00057 3.06501 D14 1.07145 0.00001 -0.00003 0.00060 0.00057 1.07202 D15 -1.07455 0.00001 -0.00003 0.00063 0.00060 -1.07395 D16 1.01190 0.00000 -0.00003 0.00041 0.00038 1.01229 D17 -0.98109 0.00000 -0.00003 0.00041 0.00039 -0.98070 D18 -3.12709 0.00000 -0.00003 0.00044 0.00041 -3.12668 D19 -1.01816 0.00001 0.00002 -0.00011 -0.00009 -1.01825 D20 -3.13447 0.00000 0.00002 -0.00013 -0.00011 -3.13457 D21 1.06329 0.00001 0.00002 -0.00008 -0.00006 1.06323 D22 1.17010 -0.00001 0.00004 -0.00051 -0.00047 1.16963 D23 -0.94621 -0.00001 0.00004 -0.00053 -0.00049 -0.94670 D24 -3.03164 -0.00001 0.00004 -0.00048 -0.00044 -3.03208 D25 -3.12387 0.00000 0.00004 -0.00026 -0.00022 -3.12409 D26 1.04301 0.00000 0.00004 -0.00028 -0.00024 1.04277 D27 -1.04242 0.00000 0.00004 -0.00023 -0.00019 -1.04261 D28 -1.04319 0.00000 0.00000 -0.00033 -0.00032 -1.04352 D29 -3.12488 -0.00001 -0.00001 -0.00041 -0.00041 -3.12529 D30 1.07610 0.00000 -0.00002 -0.00037 -0.00039 1.07571 D31 1.05733 0.00000 0.00000 -0.00061 -0.00061 1.05672 D32 -1.02807 -0.00001 -0.00001 -0.00078 -0.00079 -1.02886 D33 -3.12139 0.00000 0.00000 -0.00063 -0.00063 -3.12202 D34 -3.10383 0.00000 0.00000 -0.00067 -0.00067 -3.10450 D35 1.09396 -0.00001 -0.00001 -0.00084 -0.00085 1.09310 D36 -0.99936 0.00000 -0.00001 -0.00069 -0.00070 -1.00006 D37 -1.06495 0.00001 0.00000 -0.00052 -0.00052 -1.06547 D38 3.13284 0.00000 -0.00001 -0.00070 -0.00071 3.13214 D39 1.03953 0.00001 -0.00001 -0.00054 -0.00055 1.03897 D40 -1.09418 0.00001 -0.00002 -0.00009 -0.00010 -1.09429 D41 1.06442 -0.00001 -0.00002 -0.00057 -0.00059 1.06383 D42 -3.11805 -0.00001 0.00000 -0.00035 -0.00036 -3.11841 D43 1.03268 0.00001 -0.00002 -0.00007 -0.00008 1.03259 D44 -3.09191 -0.00001 -0.00002 -0.00054 -0.00057 -3.09247 D45 -0.99120 -0.00001 0.00000 -0.00033 -0.00034 -0.99153 D46 3.06583 0.00001 -0.00002 -0.00004 -0.00006 3.06577 D47 -1.05876 -0.00001 -0.00002 -0.00052 -0.00054 -1.05930 D48 1.04196 -0.00001 0.00000 -0.00031 -0.00031 1.04165 D49 -1.28934 0.00001 0.00010 0.00186 0.00195 -1.28738 D50 2.88712 0.00002 0.00010 0.00184 0.00194 2.88906 D51 0.85666 0.00001 0.00010 0.00188 0.00198 0.85865 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001989 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.646949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.673475 1.696968 -1.396395 2 6 0 -1.863488 1.522537 -0.337565 3 1 0 -1.133514 2.082130 0.246984 4 1 0 -2.850955 1.921419 -0.095772 5 6 0 -1.809742 0.028696 -0.027639 6 6 0 -0.489385 -0.598737 -0.482014 7 1 0 -0.408648 -0.442970 -1.560613 8 1 0 -0.572581 -1.677656 -0.328773 9 6 0 0.762529 -0.072760 0.209272 10 1 0 0.716895 -0.253457 1.284456 11 1 0 0.868278 1.002162 0.059513 12 6 0 2.000224 -0.747931 -0.343189 13 1 0 1.994846 -1.821621 -0.157549 14 1 0 2.125437 -0.559815 -1.409330 15 6 0 -2.078550 -0.224945 1.453727 16 1 0 -1.361043 0.295178 2.088216 17 1 0 -2.031934 -1.292084 1.670535 18 1 0 -3.073727 0.135773 1.721872 19 8 0 -2.789511 -0.654799 -0.811352 20 1 0 -3.654564 -0.304546 -0.593746 21 8 0 3.194988 -0.282435 0.323873 22 8 0 3.513426 0.923205 -0.049611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089794 0.000000 3 H 1.772174 1.089818 0.000000 4 H 1.768744 1.092090 1.758667 0.000000 5 C 2.162219 1.526599 2.179287 2.161287 0.000000 6 C 2.740150 2.531566 2.851909 3.475252 1.530840 7 H 2.491202 2.734159 3.188882 3.701480 2.129681 8 H 3.706733 3.450761 3.844754 4.265983 2.129058 9 C 3.412362 3.120892 2.870532 4.138485 2.585149 10 H 4.087174 3.527533 3.155207 4.400530 2.860962 11 H 3.010470 2.809093 2.282246 3.834297 2.850793 12 C 4.536831 4.481443 4.263551 5.542615 3.901098 13 H 5.231805 5.109065 5.018920 6.123393 4.232664 14 H 4.418707 4.625623 4.510433 5.713705 4.212012 15 C 3.461362 2.511708 2.769823 2.757614 1.526774 16 H 3.768971 2.764648 2.575870 3.103916 2.179264 17 H 4.297555 3.461637 3.770806 3.757290 2.162782 18 H 3.757875 2.762078 3.118978 2.557731 2.160998 19 O 2.668074 2.413045 3.369448 2.674459 1.428747 20 H 2.928313 2.571346 3.571938 2.418406 1.958289 21 O 5.529855 5.411433 4.932850 6.448759 5.026698 22 O 5.414469 5.417870 4.798450 6.442352 5.397846 6 7 8 9 10 6 C 0.000000 7 H 1.092775 0.000000 8 H 1.092918 1.751786 0.000000 9 C 1.523750 2.154345 2.155852 0.000000 10 H 2.166736 3.065482 2.508704 1.091217 0.000000 11 H 2.167804 2.518681 3.067289 1.090444 1.760677 12 C 2.497936 2.716208 2.735676 1.514252 2.130884 13 H 2.787853 3.105809 2.577154 2.170640 2.484285 14 H 2.774657 2.541284 3.113915 2.171316 3.055213 15 C 2.532244 3.452876 2.748749 3.105408 2.800710 16 H 2.857439 3.842639 3.218010 2.859260 2.294528 17 H 2.737455 3.714347 2.505117 3.380986 2.963758 18 H 3.474974 4.267587 3.708019 4.128959 3.835577 19 O 2.324260 2.504949 2.488754 3.741313 4.104676 20 H 3.180785 3.389685 3.384415 4.495473 4.758142 21 O 3.784720 4.069797 4.070278 2.444168 2.657914 22 O 4.304157 4.419527 4.851583 2.937074 3.314340 11 12 13 14 15 11 H 0.000000 12 C 2.122804 0.000000 13 H 3.047954 1.089634 0.000000 14 H 2.485502 1.089827 1.782180 0.000000 15 C 3.483305 4.487629 4.662417 5.097326 0.000000 16 H 3.096019 4.277607 4.559199 5.011924 1.089918 17 H 4.033632 4.539767 4.453904 5.225468 1.089937 18 H 4.365028 5.548909 5.749265 6.108975 1.091969 19 O 4.108934 4.813461 4.967796 4.952101 2.412639 20 H 4.752929 5.677676 5.865801 5.842838 2.585016 21 O 2.670891 1.445378 2.010274 2.055449 5.393522 22 O 2.648575 2.273469 3.138758 2.444320 5.903259 16 17 18 19 20 16 H 0.000000 17 H 1.773120 0.000000 18 H 1.758666 1.768260 0.000000 19 O 3.369047 2.672044 2.668897 0.000000 20 H 3.579502 2.955525 2.427620 0.958305 0.000000 21 O 4.919753 5.491230 6.436311 6.102591 6.910780 22 O 5.359587 6.214292 6.866497 6.541968 7.292704 21 22 21 O 0.000000 22 O 1.301714 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 -1.665642 1.675784 -1.420821 2 6 0 -1.853948 1.518357 -0.359026 3 1 0 -1.122044 2.085968 0.215287 4 1 0 -2.840360 1.922520 -0.121738 5 6 0 -1.801883 0.029505 -0.025690 6 6 0 -0.483323 -0.607044 -0.472541 7 1 0 -0.404357 -0.468421 -1.553608 8 1 0 -0.567863 -1.683284 -0.302159 9 6 0 0.770668 -0.072166 0.208067 10 1 0 0.726762 -0.235824 1.286048 11 1 0 0.877762 1.000098 0.041188 12 6 0 2.006312 -0.757865 -0.335954 13 1 0 1.999657 -1.828487 -0.133402 14 1 0 2.129825 -0.586770 -1.405156 15 6 0 -2.068317 -0.200343 1.459982 16 1 0 -1.348846 0.328611 2.084875 17 1 0 -2.022911 -1.264003 1.693499 18 1 0 -3.062448 0.166089 1.724234 19 8 0 -2.784139 -0.664748 -0.796730 20 1 0 -3.648257 -0.309777 -0.583084 21 8 0 3.203017 -0.283754 0.321492 22 8 0 3.522580 0.915357 -0.071535 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5070884 0.6401511 0.6247354 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 480.3986980738 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 = 480.3840840262 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.50D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r026-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 -0.000035 -0.000015 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045690733 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.000004909 0.000004611 0.000012917 2 6 0.000006825 0.000014295 -0.000012511 3 1 -0.000008610 -0.000006161 -0.000008162 4 1 0.000015714 -0.000006175 -0.000003319 5 6 0.000003921 0.000004314 0.000017300 6 6 -0.000001550 -0.000001578 -0.000001215 7 1 0.000003084 -0.000001730 0.000013765 8 1 -0.000000008 0.000012332 -0.000000838 9 6 -0.000003388 0.000000479 -0.000002463 10 1 -0.000001748 0.000000161 -0.000019049 11 1 -0.000003725 -0.000012593 0.000000373 12 6 0.000004218 0.000030754 -0.000003507 13 1 0.000004123 0.000012829 0.000002371 14 1 0.000001249 -0.000008432 0.000012844 15 6 -0.000002160 -0.000008887 0.000017685 16 1 -0.000014982 -0.000008338 -0.000006312 17 1 -0.000001339 0.000011812 0.000002867 18 1 0.000014928 -0.000005602 -0.000001124 19 8 -0.000035642 0.000012373 -0.000003177 20 1 0.000027973 -0.000017709 -0.000007576 21 8 0.000007440 -0.000028427 -0.000006102 22 8 -0.000011416 0.000001672 -0.000004770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035642 RMS 0.000011365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033779 RMS 0.000008263 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= -1.62D-07 DEPred=-1.65D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 4.70D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00232 0.00293 0.00308 0.00317 0.00438 Eigenvalues --- 0.00628 0.01100 0.03198 0.03767 0.04390 Eigenvalues --- 0.04796 0.04897 0.05002 0.05367 0.05435 Eigenvalues --- 0.05446 0.05608 0.05612 0.06651 0.06699 Eigenvalues --- 0.08128 0.08847 0.11769 0.11951 0.12555 Eigenvalues --- 0.13898 0.15790 0.15999 0.16000 0.16000 Eigenvalues --- 0.16007 0.16059 0.16206 0.16502 0.17079 Eigenvalues --- 0.20356 0.22255 0.23525 0.26573 0.28754 Eigenvalues --- 0.28918 0.29512 0.30397 0.32285 0.33978 Eigenvalues --- 0.33991 0.34041 0.34133 0.34163 0.34230 Eigenvalues --- 0.34280 0.34295 0.34315 0.34445 0.34492 Eigenvalues --- 0.35575 0.37765 0.40529 0.52694 0.54869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.51596935D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00154 0.02845 -0.02449 -0.00382 -0.00167 Iteration 1 RMS(Cart)= 0.00057612 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00001 0.00001 -0.00003 -0.00003 2.05939 R2 2.05946 -0.00001 0.00001 -0.00004 -0.00004 2.05942 R3 2.06375 -0.00002 0.00001 -0.00005 -0.00004 2.06371 R4 2.88485 0.00001 0.00002 0.00002 0.00004 2.88489 R5 2.89287 0.00000 0.00002 -0.00002 0.00000 2.89287 R6 2.88518 0.00001 0.00002 0.00003 0.00005 2.88524 R7 2.69994 0.00001 -0.00004 0.00000 -0.00003 2.69991 R8 2.06505 -0.00001 0.00001 -0.00004 -0.00003 2.06501 R9 2.06532 -0.00001 0.00001 -0.00004 -0.00003 2.06529 R10 2.87947 -0.00001 0.00001 -0.00006 -0.00005 2.87942 R11 2.06210 -0.00002 0.00001 -0.00006 -0.00005 2.06206 R12 2.06064 -0.00001 0.00001 -0.00005 -0.00004 2.06060 R13 2.86152 0.00000 0.00002 -0.00001 0.00001 2.86153 R14 2.05911 -0.00001 0.00001 -0.00003 -0.00003 2.05908 R15 2.05947 -0.00001 0.00002 -0.00004 -0.00003 2.05945 R16 2.73137 -0.00002 -0.00003 -0.00006 -0.00010 2.73127 R17 2.05965 -0.00002 0.00001 -0.00005 -0.00005 2.05960 R18 2.05968 -0.00001 0.00001 -0.00003 -0.00003 2.05966 R19 2.06352 -0.00002 0.00001 -0.00005 -0.00004 2.06349 R20 1.81093 -0.00003 0.00001 -0.00006 -0.00005 1.81088 R21 2.45988 0.00000 0.00000 0.00007 0.00006 2.45995 A1 1.89881 0.00000 0.00000 -0.00001 0.00000 1.89880 A2 1.89052 0.00000 0.00000 -0.00002 -0.00002 1.89050 A3 1.92595 0.00001 0.00000 0.00005 0.00005 1.92600 A4 1.87480 0.00000 0.00000 0.00001 0.00001 1.87482 A5 1.94979 0.00000 0.00000 -0.00001 -0.00001 1.94978 A6 1.92228 0.00000 0.00000 -0.00003 -0.00003 1.92225 A7 1.95107 -0.00001 0.00001 -0.00008 -0.00007 1.95100 A8 1.93194 0.00001 -0.00002 0.00005 0.00003 1.93197 A9 1.90988 0.00000 0.00000 0.00002 0.00002 1.90989 A10 1.95169 0.00001 0.00001 0.00001 0.00003 1.95172 A11 1.80553 0.00000 0.00000 -0.00002 -0.00002 1.80550 A12 1.90923 0.00000 0.00000 0.00002 0.00002 1.90925 A13 1.87367 0.00000 0.00000 -0.00002 -0.00003 1.87364 A14 1.87270 -0.00001 0.00000 -0.00001 -0.00001 1.87269 A15 2.01806 0.00001 0.00001 0.00005 0.00006 2.01812 A16 1.85953 0.00000 -0.00001 0.00001 0.00000 1.85953 A17 1.91546 -0.00001 0.00000 -0.00008 -0.00008 1.91538 A18 1.91739 0.00000 0.00000 0.00004 0.00004 1.91743 A19 1.93423 0.00000 0.00001 -0.00001 0.00000 1.93423 A20 1.93654 0.00000 0.00000 -0.00001 -0.00001 1.93653 A21 1.93063 0.00000 -0.00001 -0.00001 -0.00002 1.93061 A22 1.87823 0.00000 -0.00001 0.00003 0.00003 1.87825 A23 1.89634 0.00000 0.00000 0.00001 0.00001 1.89636 A24 1.88616 0.00000 0.00001 0.00000 0.00000 1.88616 A25 1.95321 0.00000 0.00000 -0.00007 -0.00007 1.95314 A26 1.95396 0.00000 -0.00002 0.00001 -0.00001 1.95395 A27 1.94300 0.00003 0.00002 0.00017 0.00019 1.94319 A28 1.91486 0.00000 -0.00001 -0.00004 -0.00006 1.91480 A29 1.81605 -0.00001 -0.00001 -0.00008 -0.00009 1.81596 A30 1.87646 -0.00001 0.00002 0.00000 0.00003 1.87648 A31 1.94943 0.00001 0.00000 0.00002 0.00003 1.94945 A32 1.92637 0.00001 0.00000 0.00004 0.00003 1.92640 A33 1.92179 0.00000 0.00000 -0.00003 -0.00002 1.92177 A34 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A35 1.87483 0.00000 0.00000 -0.00002 -0.00002 1.87480 A36 1.88974 0.00000 0.00000 -0.00002 -0.00002 1.88972 A37 1.89612 0.00001 0.00001 0.00006 0.00006 1.89619 A38 1.94775 -0.00003 0.00000 -0.00008 -0.00008 1.94766 D1 0.95590 0.00000 -0.00002 0.00013 0.00012 0.95602 D2 -3.13906 0.00000 -0.00001 0.00013 0.00012 -3.13894 D3 -1.03360 0.00000 -0.00002 0.00020 0.00017 -1.03343 D4 -1.15888 0.00000 -0.00001 0.00011 0.00009 -1.15878 D5 1.02935 0.00000 -0.00001 0.00011 0.00010 1.02944 D6 3.13480 0.00000 -0.00002 0.00017 0.00015 3.13496 D7 3.04231 0.00000 -0.00002 0.00012 0.00010 3.04241 D8 -1.05266 0.00000 -0.00002 0.00012 0.00010 -1.05255 D9 1.05280 0.00000 -0.00003 0.00019 0.00016 1.05296 D10 -1.04090 0.00000 -0.00004 -0.00074 -0.00078 -1.04168 D11 -3.03389 0.00000 -0.00003 -0.00074 -0.00077 -3.03466 D12 1.10332 0.00000 -0.00004 -0.00082 -0.00086 1.10246 D13 3.06501 0.00000 -0.00003 -0.00076 -0.00079 3.06422 D14 1.07202 0.00000 -0.00002 -0.00076 -0.00078 1.07125 D15 -1.07395 -0.00001 -0.00003 -0.00084 -0.00087 -1.07482 D16 1.01229 0.00000 -0.00004 -0.00077 -0.00081 1.01148 D17 -0.98070 0.00000 -0.00002 -0.00077 -0.00080 -0.98149 D18 -3.12668 -0.00001 -0.00003 -0.00085 -0.00089 -3.12756 D19 -1.01825 0.00000 0.00002 0.00017 0.00019 -1.01806 D20 -3.13457 0.00000 0.00002 0.00013 0.00015 -3.13443 D21 1.06323 0.00000 0.00003 0.00014 0.00016 1.06339 D22 1.16963 0.00000 0.00003 0.00011 0.00014 1.16976 D23 -0.94670 0.00000 0.00002 0.00007 0.00010 -0.94660 D24 -3.03208 0.00000 0.00003 0.00008 0.00011 -3.03197 D25 -3.12409 0.00000 0.00003 0.00010 0.00013 -3.12396 D26 1.04277 0.00000 0.00003 0.00006 0.00009 1.04286 D27 -1.04261 0.00000 0.00004 0.00007 0.00011 -1.04250 D28 -1.04352 -0.00001 0.00000 -0.00029 -0.00029 -1.04381 D29 -3.12529 0.00000 -0.00001 -0.00020 -0.00021 -3.12549 D30 1.07571 0.00000 -0.00002 -0.00021 -0.00023 1.07548 D31 1.05672 0.00000 0.00000 0.00002 0.00002 1.05674 D32 -1.02886 0.00000 -0.00001 0.00000 0.00000 -1.02886 D33 -3.12202 0.00000 -0.00001 0.00002 0.00002 -3.12200 D34 -3.10450 0.00000 0.00000 -0.00003 -0.00003 -3.10453 D35 1.09310 0.00000 0.00000 -0.00005 -0.00005 1.09305 D36 -1.00006 0.00000 -0.00001 -0.00003 -0.00003 -1.00009 D37 -1.06547 0.00000 -0.00002 -0.00004 -0.00005 -1.06552 D38 3.13214 0.00000 -0.00002 -0.00006 -0.00007 3.13206 D39 1.03897 0.00000 -0.00002 -0.00003 -0.00005 1.03892 D40 -1.09429 0.00000 -0.00001 -0.00014 -0.00015 -1.09443 D41 1.06383 0.00000 -0.00004 -0.00024 -0.00028 1.06355 D42 -3.11841 0.00000 -0.00001 -0.00011 -0.00012 -3.11853 D43 1.03259 0.00000 -0.00001 -0.00015 -0.00016 1.03243 D44 -3.09247 0.00000 -0.00004 -0.00026 -0.00029 -3.09277 D45 -0.99153 0.00000 0.00000 -0.00012 -0.00013 -0.99166 D46 3.06577 0.00000 -0.00001 -0.00011 -0.00012 3.06565 D47 -1.05930 0.00000 -0.00004 -0.00022 -0.00026 -1.05955 D48 1.04165 0.00000 -0.00001 -0.00008 -0.00009 1.04155 D49 -1.28738 0.00000 0.00014 0.00059 0.00073 -1.28666 D50 2.88906 0.00000 0.00013 0.00062 0.00076 2.88981 D51 0.85865 0.00001 0.00014 0.00071 0.00085 0.85950 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-2.734371D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5266 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5308 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5268 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4287 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5238 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5143 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0898 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4454 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0899 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3017 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7937 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3189 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3488 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.4182 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.7145 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1386 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.7881 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.692 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.4278 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8237 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.4491 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.3907 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3534 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.2978 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6263 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.543 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.748 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.8583 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.8235 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.9555 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.6169 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6144 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.6525 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0688 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9107 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9537 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.3254 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7136 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.0517 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.513 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.6939 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3727 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1107 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8613 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.4196 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2738 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6399 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5976 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.7693 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.8548 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.221 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.3987 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.9773 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 179.611 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.3113 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.3127 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 60.321 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.6392 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -173.8289 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.2156 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 175.6122 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 61.4224 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -61.5331 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 57.9999 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -56.1899 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -179.1454 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.3413 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.5977 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.9187 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 67.0146 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.2419 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.7254 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -178.9971 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.7465 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.7371 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -59.7892 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.0658 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.6338 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 60.5456 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -58.9493 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -178.8785 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -177.875 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.6302 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -57.2991 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.047 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.4581 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 59.5289 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -62.698 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 60.9531 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -178.6718 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 59.1632 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -177.1857 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -56.8106 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 175.6557 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -60.6932 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 59.6819 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -73.7617 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 165.5307 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 49.1968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.673475 1.696968 -1.396395 2 6 0 -1.863488 1.522537 -0.337565 3 1 0 -1.133514 2.082130 0.246984 4 1 0 -2.850955 1.921419 -0.095772 5 6 0 -1.809742 0.028696 -0.027639 6 6 0 -0.489385 -0.598737 -0.482014 7 1 0 -0.408648 -0.442970 -1.560613 8 1 0 -0.572581 -1.677656 -0.328773 9 6 0 0.762529 -0.072760 0.209272 10 1 0 0.716895 -0.253457 1.284456 11 1 0 0.868278 1.002162 0.059513 12 6 0 2.000224 -0.747931 -0.343189 13 1 0 1.994846 -1.821621 -0.157549 14 1 0 2.125437 -0.559815 -1.409330 15 6 0 -2.078550 -0.224945 1.453727 16 1 0 -1.361043 0.295178 2.088216 17 1 0 -2.031934 -1.292084 1.670535 18 1 0 -3.073727 0.135773 1.721872 19 8 0 -2.789511 -0.654799 -0.811352 20 1 0 -3.654564 -0.304546 -0.593746 21 8 0 3.194988 -0.282435 0.323873 22 8 0 3.513426 0.923205 -0.049611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089794 0.000000 3 H 1.772174 1.089818 0.000000 4 H 1.768744 1.092090 1.758667 0.000000 5 C 2.162219 1.526599 2.179287 2.161287 0.000000 6 C 2.740150 2.531566 2.851909 3.475252 1.530840 7 H 2.491202 2.734159 3.188882 3.701480 2.129681 8 H 3.706733 3.450761 3.844754 4.265983 2.129058 9 C 3.412362 3.120892 2.870532 4.138485 2.585149 10 H 4.087174 3.527533 3.155207 4.400530 2.860962 11 H 3.010470 2.809093 2.282246 3.834297 2.850793 12 C 4.536831 4.481443 4.263551 5.542615 3.901098 13 H 5.231805 5.109065 5.018920 6.123393 4.232664 14 H 4.418707 4.625623 4.510433 5.713705 4.212012 15 C 3.461362 2.511708 2.769823 2.757614 1.526774 16 H 3.768971 2.764648 2.575870 3.103916 2.179264 17 H 4.297555 3.461637 3.770806 3.757290 2.162782 18 H 3.757875 2.762078 3.118978 2.557731 2.160998 19 O 2.668074 2.413045 3.369448 2.674459 1.428747 20 H 2.928313 2.571346 3.571938 2.418406 1.958289 21 O 5.529855 5.411433 4.932850 6.448759 5.026698 22 O 5.414469 5.417870 4.798450 6.442352 5.397846 6 7 8 9 10 6 C 0.000000 7 H 1.092775 0.000000 8 H 1.092918 1.751786 0.000000 9 C 1.523750 2.154345 2.155852 0.000000 10 H 2.166736 3.065482 2.508704 1.091217 0.000000 11 H 2.167804 2.518681 3.067289 1.090444 1.760677 12 C 2.497936 2.716208 2.735676 1.514252 2.130884 13 H 2.787853 3.105809 2.577154 2.170640 2.484285 14 H 2.774657 2.541284 3.113915 2.171316 3.055213 15 C 2.532244 3.452876 2.748749 3.105408 2.800710 16 H 2.857439 3.842639 3.218010 2.859260 2.294528 17 H 2.737455 3.714347 2.505117 3.380986 2.963758 18 H 3.474974 4.267587 3.708019 4.128959 3.835577 19 O 2.324260 2.504949 2.488754 3.741313 4.104676 20 H 3.180785 3.389685 3.384415 4.495473 4.758142 21 O 3.784720 4.069797 4.070278 2.444168 2.657914 22 O 4.304157 4.419527 4.851583 2.937074 3.314340 11 12 13 14 15 11 H 0.000000 12 C 2.122804 0.000000 13 H 3.047954 1.089634 0.000000 14 H 2.485502 1.089827 1.782180 0.000000 15 C 3.483305 4.487629 4.662417 5.097326 0.000000 16 H 3.096019 4.277607 4.559199 5.011924 1.089918 17 H 4.033632 4.539767 4.453904 5.225468 1.089937 18 H 4.365028 5.548909 5.749265 6.108975 1.091969 19 O 4.108934 4.813461 4.967796 4.952101 2.412639 20 H 4.752929 5.677676 5.865801 5.842838 2.585016 21 O 2.670891 1.445378 2.010274 2.055449 5.393522 22 O 2.648575 2.273469 3.138758 2.444320 5.903259 16 17 18 19 20 16 H 0.000000 17 H 1.773120 0.000000 18 H 1.758666 1.768260 0.000000 19 O 3.369047 2.672044 2.668897 0.000000 20 H 3.579502 2.955525 2.427620 0.958305 0.000000 21 O 4.919753 5.491230 6.436311 6.102591 6.910780 22 O 5.359587 6.214292 6.866497 6.541968 7.292704 21 22 21 O 0.000000 22 O 1.301714 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 -1.665642 1.675784 -1.420821 2 6 0 -1.853948 1.518357 -0.359026 3 1 0 -1.122044 2.085968 0.215287 4 1 0 -2.840360 1.922520 -0.121738 5 6 0 -1.801883 0.029505 -0.025690 6 6 0 -0.483323 -0.607044 -0.472541 7 1 0 -0.404357 -0.468421 -1.553608 8 1 0 -0.567863 -1.683284 -0.302159 9 6 0 0.770668 -0.072166 0.208067 10 1 0 0.726762 -0.235824 1.286048 11 1 0 0.877762 1.000098 0.041188 12 6 0 2.006312 -0.757865 -0.335954 13 1 0 1.999657 -1.828487 -0.133402 14 1 0 2.129825 -0.586770 -1.405156 15 6 0 -2.068317 -0.200343 1.459982 16 1 0 -1.348846 0.328611 2.084875 17 1 0 -2.022911 -1.264003 1.693499 18 1 0 -3.062448 0.166089 1.724234 19 8 0 -2.784139 -0.664748 -0.796730 20 1 0 -3.648257 -0.309777 -0.583084 21 8 0 3.203017 -0.283754 0.321492 22 8 0 3.522580 0.915357 -0.071535 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5070884 0.6401511 0.6247354 ********************************************************************** 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 -- -19.37417 -19.32143 -19.25509 -10.35380 -10.35247 Alpha occ. eigenvalues -- -10.29929 -10.29182 -10.28196 -10.28138 -1.30833 Alpha occ. eigenvalues -- -1.13390 -0.98929 -0.91902 -0.86386 -0.80020 Alpha occ. eigenvalues -- -0.78555 -0.72404 -0.66343 -0.61608 -0.60708 Alpha occ. eigenvalues -- -0.60202 -0.58098 -0.56433 -0.55304 -0.53010 Alpha occ. eigenvalues -- -0.51054 -0.49016 -0.47918 -0.46348 -0.45814 Alpha occ. eigenvalues -- -0.44692 -0.44539 -0.42745 -0.40925 -0.36922 Alpha occ. eigenvalues -- -0.36666 -0.36274 Alpha virt. eigenvalues -- 0.02614 0.03505 0.03730 0.04172 0.05064 Alpha virt. eigenvalues -- 0.05218 0.05864 0.05935 0.06280 0.07259 Alpha virt. eigenvalues -- 0.08031 0.08311 0.09445 0.09620 0.10560 Alpha virt. eigenvalues -- 0.11037 0.11409 0.11759 0.11847 0.12500 Alpha virt. eigenvalues -- 0.12754 0.13281 0.13750 0.13817 0.14244 Alpha virt. eigenvalues -- 0.14772 0.15012 0.15309 0.15768 0.16676 Alpha virt. eigenvalues -- 0.17239 0.17475 0.18067 0.18299 0.19016 Alpha virt. eigenvalues -- 0.19212 0.20469 0.20718 0.21210 0.21901 Alpha virt. eigenvalues -- 0.22448 0.22696 0.23085 0.23266 0.23894 Alpha virt. eigenvalues -- 0.24496 0.24917 0.25383 0.25956 0.26558 Alpha virt. eigenvalues -- 0.26641 0.26803 0.27687 0.28161 0.28464 Alpha virt. eigenvalues -- 0.28866 0.29410 0.29595 0.30502 0.30698 Alpha virt. eigenvalues -- 0.30988 0.31353 0.31902 0.32672 0.32895 Alpha virt. eigenvalues -- 0.33432 0.33640 0.34994 0.35360 0.35456 Alpha virt. eigenvalues -- 0.36171 0.36363 0.36800 0.37519 0.37925 Alpha virt. eigenvalues -- 0.38348 0.38457 0.38843 0.39269 0.39428 Alpha virt. eigenvalues -- 0.39741 0.39962 0.40637 0.40866 0.41449 Alpha virt. eigenvalues -- 0.41613 0.42800 0.42906 0.43429 0.44336 Alpha virt. eigenvalues -- 0.44371 0.44772 0.45125 0.45456 0.45595 Alpha virt. eigenvalues -- 0.46634 0.47578 0.48206 0.48661 0.49172 Alpha virt. eigenvalues -- 0.49525 0.49777 0.50265 0.50708 0.50959 Alpha virt. eigenvalues -- 0.51444 0.52009 0.52955 0.53244 0.53488 Alpha virt. eigenvalues -- 0.54403 0.54812 0.55165 0.55471 0.56024 Alpha virt. eigenvalues -- 0.57168 0.57510 0.57649 0.58284 0.58937 Alpha virt. eigenvalues -- 0.59550 0.60013 0.60632 0.60921 0.61820 Alpha virt. eigenvalues -- 0.62477 0.63136 0.63335 0.63902 0.65231 Alpha virt. eigenvalues -- 0.65955 0.66560 0.67516 0.67664 0.67918 Alpha virt. eigenvalues -- 0.68897 0.69442 0.70051 0.70541 0.71581 Alpha virt. eigenvalues -- 0.71893 0.72271 0.73097 0.73662 0.75123 Alpha virt. eigenvalues -- 0.75576 0.76092 0.76777 0.77403 0.77816 Alpha virt. eigenvalues -- 0.78247 0.78539 0.79652 0.79883 0.80595 Alpha virt. eigenvalues -- 0.81245 0.81919 0.82798 0.83318 0.84042 Alpha virt. eigenvalues -- 0.84433 0.84494 0.85242 0.85551 0.86055 Alpha virt. eigenvalues -- 0.86792 0.87352 0.88255 0.88753 0.88952 Alpha virt. eigenvalues -- 0.89749 0.90028 0.90699 0.91491 0.91996 Alpha virt. eigenvalues -- 0.92304 0.93098 0.93965 0.94543 0.94953 Alpha virt. eigenvalues -- 0.95336 0.95668 0.96326 0.96517 0.97660 Alpha virt. eigenvalues -- 0.98208 0.98697 0.99382 1.00474 1.00679 Alpha virt. eigenvalues -- 1.01649 1.02049 1.02866 1.04013 1.04258 Alpha virt. eigenvalues -- 1.04717 1.05387 1.05696 1.06275 1.06822 Alpha virt. eigenvalues -- 1.07359 1.07710 1.08143 1.09566 1.10087 Alpha virt. eigenvalues -- 1.10554 1.11040 1.12083 1.12712 1.13150 Alpha virt. eigenvalues -- 1.13716 1.13806 1.15042 1.15417 1.16488 Alpha virt. eigenvalues -- 1.16502 1.18065 1.18432 1.18925 1.19711 Alpha virt. eigenvalues -- 1.20529 1.21018 1.21318 1.21611 1.22805 Alpha virt. eigenvalues -- 1.23216 1.23674 1.24346 1.25237 1.26874 Alpha virt. eigenvalues -- 1.27568 1.28109 1.29840 1.30626 1.31171 Alpha virt. eigenvalues -- 1.31908 1.32426 1.33175 1.34093 1.35074 Alpha virt. eigenvalues -- 1.35899 1.35992 1.37784 1.37882 1.38431 Alpha virt. eigenvalues -- 1.38882 1.40058 1.41496 1.42044 1.42273 Alpha virt. eigenvalues -- 1.42851 1.44002 1.44637 1.44913 1.45585 Alpha virt. eigenvalues -- 1.47455 1.47648 1.48358 1.48564 1.49892 Alpha virt. eigenvalues -- 1.50441 1.51169 1.52055 1.52477 1.53650 Alpha virt. eigenvalues -- 1.54173 1.54739 1.55422 1.55870 1.56385 Alpha virt. eigenvalues -- 1.57225 1.58557 1.58856 1.59054 1.59954 Alpha virt. eigenvalues -- 1.60786 1.61781 1.62011 1.63006 1.63164 Alpha virt. eigenvalues -- 1.63552 1.63925 1.64567 1.65428 1.65837 Alpha virt. eigenvalues -- 1.66226 1.66625 1.67233 1.68061 1.69320 Alpha virt. eigenvalues -- 1.69873 1.69883 1.70335 1.71713 1.72105 Alpha virt. eigenvalues -- 1.72774 1.72917 1.74055 1.75302 1.75743 Alpha virt. eigenvalues -- 1.76865 1.77636 1.79416 1.79602 1.80152 Alpha virt. eigenvalues -- 1.81271 1.82194 1.83353 1.84273 1.84958 Alpha virt. eigenvalues -- 1.86582 1.87215 1.87599 1.87981 1.88903 Alpha virt. eigenvalues -- 1.89439 1.89741 1.91082 1.92085 1.92645 Alpha virt. eigenvalues -- 1.93261 1.93880 1.94301 1.95758 1.96427 Alpha virt. eigenvalues -- 1.97096 1.98096 1.98696 2.00585 2.00846 Alpha virt. eigenvalues -- 2.01723 2.02178 2.03397 2.04081 2.05429 Alpha virt. eigenvalues -- 2.07383 2.07580 2.08305 2.08597 2.09116 Alpha virt. eigenvalues -- 2.11653 2.11804 2.12759 2.13520 2.14325 Alpha virt. eigenvalues -- 2.15471 2.16084 2.16721 2.17827 2.19145 Alpha virt. eigenvalues -- 2.19700 2.20011 2.20734 2.21680 2.22015 Alpha virt. eigenvalues -- 2.24132 2.24681 2.25914 2.27019 2.27843 Alpha virt. eigenvalues -- 2.28691 2.30964 2.31840 2.33032 2.33633 Alpha virt. eigenvalues -- 2.35135 2.35870 2.36758 2.37191 2.38526 Alpha virt. eigenvalues -- 2.39817 2.41509 2.42414 2.43193 2.45092 Alpha virt. eigenvalues -- 2.47001 2.48521 2.49861 2.51054 2.52707 Alpha virt. eigenvalues -- 2.54631 2.56534 2.56560 2.57757 2.60039 Alpha virt. eigenvalues -- 2.61119 2.63540 2.65179 2.67583 2.69444 Alpha virt. eigenvalues -- 2.70462 2.71635 2.73259 2.75272 2.75822 Alpha virt. eigenvalues -- 2.77484 2.81578 2.83340 2.86145 2.89009 Alpha virt. eigenvalues -- 2.90887 2.91780 2.94293 2.95082 2.97736 Alpha virt. eigenvalues -- 2.98573 3.01752 3.02985 3.03536 3.04743 Alpha virt. eigenvalues -- 3.06256 3.09860 3.11391 3.13893 3.17567 Alpha virt. eigenvalues -- 3.22754 3.26043 3.26400 3.27513 3.28469 Alpha virt. eigenvalues -- 3.30562 3.31056 3.31742 3.33306 3.34207 Alpha virt. eigenvalues -- 3.36702 3.37718 3.38605 3.40143 3.41284 Alpha virt. eigenvalues -- 3.43059 3.43908 3.46137 3.47174 3.48741 Alpha virt. eigenvalues -- 3.49095 3.50598 3.50928 3.51872 3.52816 Alpha virt. eigenvalues -- 3.54316 3.54935 3.55978 3.56628 3.58525 Alpha virt. eigenvalues -- 3.59892 3.61388 3.62031 3.62384 3.62798 Alpha virt. eigenvalues -- 3.64360 3.66332 3.67501 3.68439 3.69433 Alpha virt. eigenvalues -- 3.70096 3.70982 3.72101 3.72812 3.74419 Alpha virt. eigenvalues -- 3.74833 3.75990 3.76949 3.78499 3.79795 Alpha virt. eigenvalues -- 3.81699 3.82280 3.82925 3.83566 3.84073 Alpha virt. eigenvalues -- 3.85015 3.88121 3.88549 3.88728 3.89981 Alpha virt. eigenvalues -- 3.91399 3.92481 3.93349 3.93551 3.95261 Alpha virt. eigenvalues -- 3.96540 3.98892 3.99722 4.01481 4.02428 Alpha virt. eigenvalues -- 4.04589 4.05373 4.05669 4.06273 4.07459 Alpha virt. eigenvalues -- 4.07768 4.09425 4.10389 4.11109 4.14948 Alpha virt. eigenvalues -- 4.15481 4.16008 4.16728 4.18892 4.20091 Alpha virt. eigenvalues -- 4.20733 4.21993 4.22305 4.25598 4.26661 Alpha virt. eigenvalues -- 4.27564 4.28399 4.30089 4.32173 4.33056 Alpha virt. eigenvalues -- 4.35514 4.36526 4.38353 4.39390 4.39918 Alpha virt. eigenvalues -- 4.40938 4.42935 4.43290 4.46168 4.48962 Alpha virt. eigenvalues -- 4.49287 4.50200 4.50590 4.53213 4.54738 Alpha virt. eigenvalues -- 4.55445 4.56753 4.58655 4.59470 4.59942 Alpha virt. eigenvalues -- 4.63029 4.64290 4.64504 4.64580 4.66421 Alpha virt. eigenvalues -- 4.66727 4.68103 4.69443 4.70534 4.73337 Alpha virt. eigenvalues -- 4.73860 4.74731 4.76199 4.78321 4.79279 Alpha virt. eigenvalues -- 4.81949 4.82646 4.84535 4.86096 4.88999 Alpha virt. eigenvalues -- 4.89429 4.90858 4.92124 4.93720 4.94714 Alpha virt. eigenvalues -- 4.95863 4.98358 4.99749 5.02023 5.03129 Alpha virt. eigenvalues -- 5.04145 5.06978 5.07279 5.08082 5.10775 Alpha virt. eigenvalues -- 5.13059 5.13989 5.15321 5.16009 5.16119 Alpha virt. eigenvalues -- 5.18090 5.19083 5.20441 5.20921 5.21626 Alpha virt. eigenvalues -- 5.23261 5.26577 5.27656 5.28507 5.30970 Alpha virt. eigenvalues -- 5.32464 5.32905 5.34271 5.35137 5.38455 Alpha virt. eigenvalues -- 5.40502 5.41818 5.43475 5.45506 5.46133 Alpha virt. eigenvalues -- 5.47009 5.48892 5.50396 5.52598 5.53846 Alpha virt. eigenvalues -- 5.54956 5.59386 5.60695 5.62998 5.64185 Alpha virt. eigenvalues -- 5.64386 5.68251 5.71943 5.75154 5.77409 Alpha virt. eigenvalues -- 5.82827 5.83156 5.86715 5.88380 5.90246 Alpha virt. eigenvalues -- 5.91045 5.93434 5.95994 5.96708 5.98427 Alpha virt. eigenvalues -- 5.99505 6.00373 6.05421 6.08198 6.10925 Alpha virt. eigenvalues -- 6.11360 6.15134 6.17926 6.20412 6.20933 Alpha virt. eigenvalues -- 6.25243 6.33152 6.38755 6.42823 6.45431 Alpha virt. eigenvalues -- 6.49011 6.52603 6.57503 6.57641 6.61094 Alpha virt. eigenvalues -- 6.63565 6.64438 6.65951 6.67795 6.68693 Alpha virt. eigenvalues -- 6.71770 6.72086 6.75078 6.78009 6.78455 Alpha virt. eigenvalues -- 6.79553 6.87742 6.91844 6.95576 7.05518 Alpha virt. eigenvalues -- 7.06424 7.10137 7.16812 7.17787 7.23358 Alpha virt. eigenvalues -- 7.24204 7.25725 7.33260 7.35107 7.43645 Alpha virt. eigenvalues -- 7.56106 7.66370 7.75829 7.91976 7.96049 Alpha virt. eigenvalues -- 8.25236 8.31322 13.26405 14.75622 16.55091 Alpha virt. eigenvalues -- 17.39279 17.61660 17.77767 17.86764 18.45256 Alpha virt. eigenvalues -- 19.50590 Beta occ. eigenvalues -- -19.36529 -19.30462 -19.25508 -10.35379 -10.35281 Beta occ. eigenvalues -- -10.29899 -10.29184 -10.28196 -10.28138 -1.28002 Beta occ. eigenvalues -- -1.13389 -0.96135 -0.91425 -0.85801 -0.80020 Beta occ. eigenvalues -- -0.77999 -0.71778 -0.66171 -0.60529 -0.59756 Beta occ. eigenvalues -- -0.59062 -0.56075 -0.56004 -0.53397 -0.52337 Beta occ. eigenvalues -- -0.51027 -0.48672 -0.46291 -0.45851 -0.45118 Beta occ. eigenvalues -- -0.44523 -0.44111 -0.42657 -0.40564 -0.36664 Beta occ. eigenvalues -- -0.34949 Beta virt. eigenvalues -- -0.03147 0.02618 0.03524 0.03768 0.04192 Beta virt. eigenvalues -- 0.05097 0.05256 0.05886 0.05943 0.06357 Beta virt. eigenvalues -- 0.07323 0.08053 0.08348 0.09479 0.09664 Beta virt. eigenvalues -- 0.10595 0.11058 0.11446 0.11767 0.11895 Beta virt. eigenvalues -- 0.12514 0.12832 0.13369 0.13772 0.13842 Beta virt. eigenvalues -- 0.14284 0.14793 0.15037 0.15390 0.15880 Beta virt. eigenvalues -- 0.16815 0.17266 0.17592 0.18135 0.18342 Beta virt. eigenvalues -- 0.19061 0.19275 0.20552 0.20791 0.21258 Beta virt. eigenvalues -- 0.22085 0.22492 0.22725 0.23136 0.23758 Beta virt. eigenvalues -- 0.23919 0.24507 0.25064 0.25622 0.26007 Beta virt. eigenvalues -- 0.26658 0.26778 0.27227 0.27696 0.28159 Beta virt. eigenvalues -- 0.28663 0.28979 0.29448 0.29767 0.30600 Beta virt. eigenvalues -- 0.30715 0.31012 0.31413 0.31952 0.32772 Beta virt. eigenvalues -- 0.32910 0.33446 0.33688 0.35056 0.35401 Beta virt. eigenvalues -- 0.35535 0.36215 0.36391 0.36847 0.37553 Beta virt. eigenvalues -- 0.37963 0.38371 0.38478 0.38853 0.39302 Beta virt. eigenvalues -- 0.39443 0.39771 0.39980 0.40673 0.40878 Beta virt. eigenvalues -- 0.41465 0.41644 0.42824 0.42914 0.43466 Beta virt. eigenvalues -- 0.44340 0.44409 0.44854 0.45155 0.45490 Beta virt. eigenvalues -- 0.45627 0.46665 0.47601 0.48264 0.48708 Beta virt. eigenvalues -- 0.49205 0.49545 0.49789 0.50293 0.50728 Beta virt. eigenvalues -- 0.50963 0.51468 0.52028 0.52978 0.53263 Beta virt. eigenvalues -- 0.53523 0.54423 0.54826 0.55188 0.55499 Beta virt. eigenvalues -- 0.56045 0.57190 0.57553 0.57662 0.58341 Beta virt. eigenvalues -- 0.59014 0.59572 0.60046 0.60647 0.61089 Beta virt. eigenvalues -- 0.61866 0.62527 0.63194 0.63365 0.63956 Beta virt. eigenvalues -- 0.65254 0.65978 0.66594 0.67531 0.67679 Beta virt. eigenvalues -- 0.68020 0.68952 0.69521 0.70094 0.70568 Beta virt. eigenvalues -- 0.71609 0.71969 0.72318 0.73141 0.73694 Beta virt. eigenvalues -- 0.75235 0.75625 0.76159 0.76885 0.77581 Beta virt. eigenvalues -- 0.78045 0.78337 0.78615 0.79696 0.80079 Beta virt. eigenvalues -- 0.80675 0.81278 0.82001 0.82915 0.83506 Beta virt. eigenvalues -- 0.84100 0.84532 0.84547 0.85256 0.85592 Beta virt. eigenvalues -- 0.86228 0.86964 0.87432 0.88303 0.88866 Beta virt. eigenvalues -- 0.89089 0.89797 0.90149 0.90755 0.91571 Beta virt. eigenvalues -- 0.92055 0.92368 0.93258 0.94008 0.94576 Beta virt. eigenvalues -- 0.94996 0.95490 0.95728 0.96362 0.96592 Beta virt. eigenvalues -- 0.97882 0.98279 0.98791 0.99433 1.00504 Beta virt. eigenvalues -- 1.00718 1.01710 1.02085 1.02910 1.04070 Beta virt. eigenvalues -- 1.04329 1.04868 1.05441 1.05778 1.06475 Beta virt. eigenvalues -- 1.06902 1.07426 1.07774 1.08191 1.09666 Beta virt. eigenvalues -- 1.10172 1.10591 1.11076 1.12134 1.12759 Beta virt. eigenvalues -- 1.13290 1.13759 1.13874 1.15089 1.15467 Beta virt. eigenvalues -- 1.16499 1.16558 1.18072 1.18457 1.19013 Beta virt. eigenvalues -- 1.19727 1.20572 1.21064 1.21366 1.21689 Beta virt. eigenvalues -- 1.22826 1.23243 1.23709 1.24375 1.25281 Beta virt. eigenvalues -- 1.27117 1.27625 1.28132 1.29858 1.30755 Beta virt. eigenvalues -- 1.31239 1.31975 1.32470 1.33268 1.34159 Beta virt. eigenvalues -- 1.35083 1.35917 1.36086 1.37833 1.38013 Beta virt. eigenvalues -- 1.38470 1.38955 1.40104 1.41674 1.42072 Beta virt. eigenvalues -- 1.42438 1.42869 1.44068 1.44698 1.44944 Beta virt. eigenvalues -- 1.45616 1.47467 1.47741 1.48482 1.48627 Beta virt. eigenvalues -- 1.49933 1.50607 1.51217 1.52107 1.52524 Beta virt. eigenvalues -- 1.53755 1.54190 1.54762 1.55487 1.55943 Beta virt. eigenvalues -- 1.56427 1.57289 1.58591 1.58894 1.59094 Beta virt. eigenvalues -- 1.59997 1.60809 1.61862 1.62053 1.63040 Beta virt. eigenvalues -- 1.63199 1.63596 1.63934 1.64638 1.65501 Beta virt. eigenvalues -- 1.65864 1.66319 1.66715 1.67281 1.68067 Beta virt. eigenvalues -- 1.69354 1.69897 1.69967 1.70380 1.71733 Beta virt. eigenvalues -- 1.72162 1.72931 1.72981 1.74135 1.75368 Beta virt. eigenvalues -- 1.75795 1.76898 1.77657 1.79527 1.79735 Beta virt. eigenvalues -- 1.80228 1.81418 1.82258 1.83398 1.84317 Beta virt. eigenvalues -- 1.85066 1.86638 1.87258 1.87691 1.88050 Beta virt. eigenvalues -- 1.88995 1.89682 1.90057 1.91155 1.92154 Beta virt. eigenvalues -- 1.92683 1.93379 1.93943 1.94371 1.95826 Beta virt. eigenvalues -- 1.96575 1.97239 1.98162 1.98848 2.00769 Beta virt. eigenvalues -- 2.01016 2.02049 2.02240 2.03646 2.04150 Beta virt. eigenvalues -- 2.05653 2.07457 2.07752 2.08370 2.09094 Beta virt. eigenvalues -- 2.09756 2.11999 2.12184 2.13097 2.13737 Beta virt. eigenvalues -- 2.14569 2.15812 2.16415 2.16945 2.18027 Beta virt. eigenvalues -- 2.19267 2.19981 2.20258 2.21249 2.22105 Beta virt. eigenvalues -- 2.22557 2.24470 2.24913 2.26517 2.27249 Beta virt. eigenvalues -- 2.28077 2.29150 2.31593 2.32001 2.33163 Beta virt. eigenvalues -- 2.33820 2.35296 2.36039 2.36881 2.37272 Beta virt. eigenvalues -- 2.38835 2.40060 2.41965 2.42583 2.43339 Beta virt. eigenvalues -- 2.45293 2.47118 2.48659 2.50100 2.51369 Beta virt. eigenvalues -- 2.53231 2.54785 2.56568 2.56899 2.57943 Beta virt. eigenvalues -- 2.60192 2.61245 2.63710 2.65363 2.67697 Beta virt. eigenvalues -- 2.69606 2.70808 2.71703 2.73430 2.75581 Beta virt. eigenvalues -- 2.76257 2.77679 2.81923 2.83511 2.86376 Beta virt. eigenvalues -- 2.89465 2.91333 2.92279 2.94598 2.95250 Beta virt. eigenvalues -- 2.97835 2.98758 3.02221 3.03096 3.03723 Beta virt. eigenvalues -- 3.04817 3.06364 3.10036 3.11436 3.14680 Beta virt. eigenvalues -- 3.17956 3.22900 3.26157 3.26799 3.27827 Beta virt. eigenvalues -- 3.28633 3.30604 3.31135 3.32129 3.33447 Beta virt. eigenvalues -- 3.34260 3.36772 3.38364 3.38638 3.40196 Beta virt. eigenvalues -- 3.41395 3.43178 3.44016 3.46242 3.47213 Beta virt. eigenvalues -- 3.48788 3.49179 3.50646 3.51013 3.51898 Beta virt. eigenvalues -- 3.52912 3.54406 3.54973 3.56064 3.56661 Beta virt. eigenvalues -- 3.58567 3.59905 3.61409 3.62070 3.62420 Beta virt. eigenvalues -- 3.62816 3.64401 3.66354 3.67516 3.68526 Beta virt. eigenvalues -- 3.69487 3.70139 3.71028 3.72135 3.72841 Beta virt. eigenvalues -- 3.74480 3.74873 3.76014 3.77014 3.78512 Beta virt. eigenvalues -- 3.79877 3.81726 3.82306 3.83057 3.83602 Beta virt. eigenvalues -- 3.84082 3.85065 3.88192 3.88631 3.88748 Beta virt. eigenvalues -- 3.90018 3.91437 3.92547 3.93435 3.93593 Beta virt. eigenvalues -- 3.95284 3.96582 3.98926 3.99751 4.01533 Beta virt. eigenvalues -- 4.02453 4.04637 4.05532 4.05706 4.06313 Beta virt. eigenvalues -- 4.07571 4.07858 4.09499 4.10439 4.11138 Beta virt. eigenvalues -- 4.15099 4.15539 4.16055 4.16818 4.19044 Beta virt. eigenvalues -- 4.20148 4.20943 4.22286 4.22638 4.25686 Beta virt. eigenvalues -- 4.26824 4.27753 4.28558 4.30247 4.32420 Beta virt. eigenvalues -- 4.33576 4.36553 4.37503 4.38926 4.39583 Beta virt. eigenvalues -- 4.40112 4.41269 4.43000 4.43654 4.46264 Beta virt. eigenvalues -- 4.49048 4.49540 4.50419 4.50856 4.53378 Beta virt. eigenvalues -- 4.54794 4.55520 4.56819 4.58697 4.59513 Beta virt. eigenvalues -- 4.60100 4.63511 4.64425 4.64546 4.64714 Beta virt. eigenvalues -- 4.66535 4.67043 4.68152 4.69571 4.70782 Beta virt. eigenvalues -- 4.73655 4.73992 4.75400 4.76295 4.78679 Beta virt. eigenvalues -- 4.79551 4.81975 4.82663 4.84722 4.86142 Beta virt. eigenvalues -- 4.89066 4.89442 4.91072 4.92176 4.93783 Beta virt. eigenvalues -- 4.94782 4.95948 4.98415 4.99828 5.02082 Beta virt. eigenvalues -- 5.03195 5.04257 5.07091 5.07439 5.08125 Beta virt. eigenvalues -- 5.10806 5.13100 5.14090 5.15397 5.16038 Beta virt. eigenvalues -- 5.16166 5.18112 5.19133 5.20468 5.20972 Beta virt. eigenvalues -- 5.21680 5.23292 5.26602 5.27666 5.28531 Beta virt. eigenvalues -- 5.31010 5.32495 5.32948 5.34291 5.35173 Beta virt. eigenvalues -- 5.38475 5.40517 5.41861 5.43534 5.45526 Beta virt. eigenvalues -- 5.46167 5.47029 5.48938 5.50441 5.52636 Beta virt. eigenvalues -- 5.54093 5.55092 5.59418 5.60725 5.63041 Beta virt. eigenvalues -- 5.64328 5.64484 5.68538 5.72105 5.75317 Beta virt. eigenvalues -- 5.77472 5.82940 5.83196 5.87887 5.89265 Beta virt. eigenvalues -- 5.90758 5.91348 5.93861 5.96077 5.96756 Beta virt. eigenvalues -- 5.98933 5.99563 6.00457 6.06453 6.08213 Beta virt. eigenvalues -- 6.10996 6.11745 6.15342 6.19418 6.22339 Beta virt. eigenvalues -- 6.24265 6.28790 6.33447 6.39084 6.44906 Beta virt. eigenvalues -- 6.47156 6.50739 6.52652 6.57651 6.59559 Beta virt. eigenvalues -- 6.62102 6.63673 6.65424 6.66182 6.68204 Beta virt. eigenvalues -- 6.70175 6.71957 6.72251 6.78342 6.79373 Beta virt. eigenvalues -- 6.81522 6.83535 6.89235 6.95426 6.98654 Beta virt. eigenvalues -- 7.05535 7.06439 7.14331 7.17346 7.19154 Beta virt. eigenvalues -- 7.24966 7.25577 7.26773 7.34604 7.35155 Beta virt. eigenvalues -- 7.46735 7.56111 7.66373 7.76807 7.93214 Beta virt. eigenvalues -- 7.96101 8.26272 8.31326 13.29339 14.77046 Beta virt. eigenvalues -- 16.55091 17.39284 17.61670 17.77767 17.86769 Beta virt. eigenvalues -- 18.45266 19.50592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.430892 0.458953 -0.015161 -0.011180 -0.056771 -0.044658 2 C 0.458953 6.514747 0.311999 0.471590 -0.193110 -0.082481 3 H -0.015161 0.311999 0.369479 -0.015023 0.036981 0.003862 4 H -0.011180 0.471590 -0.015023 0.432175 -0.121872 -0.002749 5 C -0.056771 -0.193110 0.036981 -0.121872 5.876971 -0.387684 6 C -0.044658 -0.082481 0.003862 -0.002749 -0.387684 6.224165 7 H -0.025874 -0.049224 0.001288 -0.003585 -0.046032 0.448802 8 H 0.004562 0.018355 0.002286 0.001623 -0.126866 0.460260 9 C -0.006561 -0.032637 -0.002764 0.007812 0.074631 -0.032134 10 H -0.000405 -0.010360 0.003781 -0.002654 0.073913 -0.019673 11 H -0.002067 -0.008967 -0.023046 0.002741 0.012100 0.019911 12 C 0.000080 -0.013226 -0.000537 0.000240 -0.047769 -0.012493 13 H -0.000080 -0.000331 -0.000380 -0.000021 0.006391 -0.030917 14 H 0.001030 0.004818 0.000712 0.000046 0.007343 -0.008567 15 C 0.000466 0.015444 -0.036736 -0.002757 -0.252256 -0.087227 16 H -0.000835 -0.033721 -0.000636 0.005415 -0.013872 0.009543 17 H 0.000716 0.000830 -0.002558 -0.002015 -0.066644 -0.045131 18 H -0.003754 -0.014605 0.000247 -0.010607 -0.078579 0.007321 19 O 0.018229 0.046282 0.004122 0.008523 -0.626347 0.057767 20 H 0.012871 0.000614 -0.005059 -0.004045 0.017913 -0.004634 21 O 0.000123 -0.002039 -0.000021 -0.000127 -0.006480 -0.004863 22 O 0.000147 0.002041 -0.000477 0.000275 -0.004698 -0.015599 7 8 9 10 11 12 1 H -0.025874 0.004562 -0.006561 -0.000405 -0.002067 0.000080 2 C -0.049224 0.018355 -0.032637 -0.010360 -0.008967 -0.013226 3 H 0.001288 0.002286 -0.002764 0.003781 -0.023046 -0.000537 4 H -0.003585 0.001623 0.007812 -0.002654 0.002741 0.000240 5 C -0.046032 -0.126866 0.074631 0.073913 0.012100 -0.047769 6 C 0.448802 0.460260 -0.032134 -0.019673 0.019911 -0.012493 7 H 0.555689 -0.067657 -0.079575 0.038061 0.011512 -0.046506 8 H -0.067657 0.542446 -0.008014 -0.032239 -0.000803 -0.015618 9 C -0.079575 -0.008014 5.929063 0.262045 0.329315 -0.252886 10 H 0.038061 -0.032239 0.262045 0.669848 0.056301 -0.075122 11 H 0.011512 -0.000803 0.329315 0.056301 0.501312 -0.073487 12 C -0.046506 -0.015618 -0.252886 -0.075122 -0.073487 6.190412 13 H 0.000925 -0.024336 -0.003762 -0.003503 0.014322 0.341082 14 H -0.007379 -0.001210 -0.013700 0.000914 -0.032948 0.375178 15 C 0.000627 -0.038434 -0.012801 -0.035807 -0.005473 0.005708 16 H -0.004841 0.004322 0.017715 -0.052582 -0.006156 0.011170 17 H 0.004306 -0.030349 -0.003507 0.001011 0.000092 0.001018 18 H 0.002502 0.000687 0.000428 0.005195 -0.000229 -0.003604 19 O -0.007926 0.025962 0.023820 -0.005239 -0.001780 -0.003628 20 H -0.001326 -0.009317 -0.010467 0.000640 0.000816 0.001854 21 O -0.000346 0.004727 0.099036 -0.027937 -0.007338 -0.098342 22 O 0.001028 -0.002641 0.036837 -0.026585 -0.038121 -0.038426 13 14 15 16 17 18 1 H -0.000080 0.001030 0.000466 -0.000835 0.000716 -0.003754 2 C -0.000331 0.004818 0.015444 -0.033721 0.000830 -0.014605 3 H -0.000380 0.000712 -0.036736 -0.000636 -0.002558 0.000247 4 H -0.000021 0.000046 -0.002757 0.005415 -0.002015 -0.010607 5 C 0.006391 0.007343 -0.252256 -0.013872 -0.066644 -0.078579 6 C -0.030917 -0.008567 -0.087227 0.009543 -0.045131 0.007321 7 H 0.000925 -0.007379 0.000627 -0.004841 0.004306 0.002502 8 H -0.024336 -0.001210 -0.038434 0.004322 -0.030349 0.000687 9 C -0.003762 -0.013700 -0.012801 0.017715 -0.003507 0.000428 10 H -0.003503 0.000914 -0.035807 -0.052582 0.001011 0.005195 11 H 0.014322 -0.032948 -0.005473 -0.006156 0.000092 -0.000229 12 C 0.341082 0.375178 0.005708 0.011170 0.001018 -0.003604 13 H 0.467741 -0.050809 0.003128 -0.000408 0.000813 -0.000130 14 H -0.050809 0.454097 -0.001114 -0.000348 -0.000011 -0.000078 15 C 0.003128 -0.001114 6.552954 0.328124 0.466233 0.472418 16 H -0.000408 -0.000348 0.328124 0.423279 -0.017021 -0.026754 17 H 0.000813 -0.000011 0.466233 -0.017021 0.421148 -0.004581 18 H -0.000130 -0.000078 0.472418 -0.026754 -0.004581 0.415302 19 O -0.000046 -0.000124 0.055168 0.008283 0.021006 -0.001115 20 H 0.000206 0.000107 -0.003280 -0.005746 0.011695 -0.003505 21 O 0.043795 -0.065908 0.002942 0.000567 0.000178 0.000153 22 O 0.003099 0.026061 0.002709 0.000630 0.000283 0.000076 19 20 21 22 1 H 0.018229 0.012871 0.000123 0.000147 2 C 0.046282 0.000614 -0.002039 0.002041 3 H 0.004122 -0.005059 -0.000021 -0.000477 4 H 0.008523 -0.004045 -0.000127 0.000275 5 C -0.626347 0.017913 -0.006480 -0.004698 6 C 0.057767 -0.004634 -0.004863 -0.015599 7 H -0.007926 -0.001326 -0.000346 0.001028 8 H 0.025962 -0.009317 0.004727 -0.002641 9 C 0.023820 -0.010467 0.099036 0.036837 10 H -0.005239 0.000640 -0.027937 -0.026585 11 H -0.001780 0.000816 -0.007338 -0.038121 12 C -0.003628 0.001854 -0.098342 -0.038426 13 H -0.000046 0.000206 0.043795 0.003099 14 H -0.000124 0.000107 -0.065908 0.026061 15 C 0.055168 -0.003280 0.002942 0.002709 16 H 0.008283 -0.005746 0.000567 0.000630 17 H 0.021006 0.011695 0.000178 0.000283 18 H -0.001115 -0.003505 0.000153 0.000076 19 O 9.092302 0.159032 0.000150 0.000376 20 H 0.159032 0.709111 -0.000035 -0.000095 21 O 0.000150 -0.000035 8.564014 -0.284668 22 O 0.000376 -0.000095 -0.284668 8.683877 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000019 0.000025 -0.000507 0.000353 0.000075 0.000990 2 C 0.000025 0.001187 -0.000087 0.000064 0.000087 -0.004283 3 H -0.000507 -0.000087 0.000838 0.000095 0.001748 0.000902 4 H 0.000353 0.000064 0.000095 -0.000501 -0.002149 0.002787 5 C 0.000075 0.000087 0.001748 -0.002149 0.019264 -0.017983 6 C 0.000990 -0.004283 0.000902 0.002787 -0.017983 0.025010 7 H -0.001023 0.002190 0.001992 0.000308 0.011176 -0.021726 8 H 0.000632 -0.000768 -0.001099 -0.000119 -0.009059 0.011699 9 C -0.000068 0.002631 -0.005881 -0.001007 -0.001977 0.013164 10 H -0.000034 -0.001599 0.002600 -0.000248 0.003913 -0.021385 11 H -0.000259 -0.000445 0.001478 0.000241 0.002738 -0.003550 12 C -0.000262 0.000768 -0.000213 0.000049 0.005849 0.003853 13 H -0.000021 0.000023 0.000083 0.000001 0.000831 -0.004619 14 H 0.000102 -0.000031 -0.000194 -0.000013 -0.002275 0.000150 15 C 0.000081 -0.000590 -0.000649 -0.000307 -0.009592 0.010605 16 H -0.000131 0.000615 -0.000827 0.000233 -0.000814 0.005420 17 H -0.000070 -0.000245 -0.000019 0.000053 0.003785 0.000948 18 H 0.000055 -0.000156 0.000191 0.000091 -0.005955 -0.001912 19 O -0.000014 -0.000258 -0.000257 0.000034 -0.001890 0.004437 20 H -0.000022 0.000529 0.000046 0.000070 0.001568 -0.001839 21 O -0.000037 -0.000410 0.000101 -0.000019 0.002323 -0.001631 22 O -0.000048 0.000425 -0.000352 0.000000 -0.001223 0.000821 7 8 9 10 11 12 1 H -0.001023 0.000632 -0.000068 -0.000034 -0.000259 -0.000262 2 C 0.002190 -0.000768 0.002631 -0.001599 -0.000445 0.000768 3 H 0.001992 -0.001099 -0.005881 0.002600 0.001478 -0.000213 4 H 0.000308 -0.000119 -0.001007 -0.000248 0.000241 0.000049 5 C 0.011176 -0.009059 -0.001977 0.003913 0.002738 0.005849 6 C -0.021726 0.011699 0.013164 -0.021385 -0.003550 0.003853 7 H 0.026905 -0.028299 -0.011461 0.006531 0.004900 0.014425 8 H -0.028299 0.054311 -0.001037 -0.014467 -0.004085 -0.009716 9 C -0.011461 -0.001037 0.096227 -0.058876 -0.015364 0.014137 10 H 0.006531 -0.014467 -0.058876 0.049586 0.007551 0.022057 11 H 0.004900 -0.004085 -0.015364 0.007551 0.009166 -0.001339 12 C 0.014425 -0.009716 0.014137 0.022057 -0.001339 -0.081387 13 H 0.002836 -0.006395 -0.016521 0.008090 0.002349 0.017582 14 H -0.005302 0.005179 0.008140 -0.009933 -0.002215 0.008863 15 C -0.001961 0.003543 -0.002867 -0.002590 -0.001661 -0.002259 16 H -0.000009 0.000239 -0.002232 -0.000564 -0.000363 -0.001550 17 H 0.001282 -0.004035 0.001168 0.001711 0.000354 0.000231 18 H -0.000650 0.001334 0.000405 -0.000417 -0.000264 0.000006 19 O -0.000950 0.001582 -0.001262 -0.000268 -0.000192 -0.000818 20 H 0.000667 -0.000766 0.000402 0.000099 0.000051 0.000082 21 O 0.000152 -0.000718 -0.017888 0.029993 -0.000537 -0.020933 22 O -0.000123 0.000401 0.011486 -0.013606 0.002252 0.015868 13 14 15 16 17 18 1 H -0.000021 0.000102 0.000081 -0.000131 -0.000070 0.000055 2 C 0.000023 -0.000031 -0.000590 0.000615 -0.000245 -0.000156 3 H 0.000083 -0.000194 -0.000649 -0.000827 -0.000019 0.000191 4 H 0.000001 -0.000013 -0.000307 0.000233 0.000053 0.000091 5 C 0.000831 -0.002275 -0.009592 -0.000814 0.003785 -0.005955 6 C -0.004619 0.000150 0.010605 0.005420 0.000948 -0.001912 7 H 0.002836 -0.005302 -0.001961 -0.000009 0.001282 -0.000650 8 H -0.006395 0.005179 0.003543 0.000239 -0.004035 0.001334 9 C -0.016521 0.008140 -0.002867 -0.002232 0.001168 0.000405 10 H 0.008090 -0.009933 -0.002590 -0.000564 0.001711 -0.000417 11 H 0.002349 -0.002215 -0.001661 -0.000363 0.000354 -0.000264 12 C 0.017582 0.008863 -0.002259 -0.001550 0.000231 0.000006 13 H 0.008956 -0.004947 -0.000143 -0.000017 0.000033 0.000026 14 H -0.004947 0.001247 0.000571 0.000218 -0.000039 0.000013 15 C -0.000143 0.000571 0.006599 0.001480 -0.004662 0.005047 16 H -0.000017 0.000218 0.001480 -0.001812 -0.001712 0.002480 17 H 0.000033 -0.000039 -0.004662 -0.001712 0.003308 -0.001752 18 H 0.000026 0.000013 0.005047 0.002480 -0.001752 0.001231 19 O -0.000076 0.000202 0.000202 -0.000296 -0.000499 0.000611 20 H -0.000004 -0.000028 -0.000591 -0.000060 0.000234 -0.000365 21 O -0.006533 0.006816 -0.000621 -0.000604 0.000011 0.000029 22 O 0.003029 -0.011270 0.000166 0.000248 -0.000005 -0.000027 19 20 21 22 1 H -0.000014 -0.000022 -0.000037 -0.000048 2 C -0.000258 0.000529 -0.000410 0.000425 3 H -0.000257 0.000046 0.000101 -0.000352 4 H 0.000034 0.000070 -0.000019 0.000000 5 C -0.001890 0.001568 0.002323 -0.001223 6 C 0.004437 -0.001839 -0.001631 0.000821 7 H -0.000950 0.000667 0.000152 -0.000123 8 H 0.001582 -0.000766 -0.000718 0.000401 9 C -0.001262 0.000402 -0.017888 0.011486 10 H -0.000268 0.000099 0.029993 -0.013606 11 H -0.000192 0.000051 -0.000537 0.002252 12 C -0.000818 0.000082 -0.020933 0.015868 13 H -0.000076 -0.000004 -0.006533 0.003029 14 H 0.000202 -0.000028 0.006816 -0.011270 15 C 0.000202 -0.000591 -0.000621 0.000166 16 H -0.000296 -0.000060 -0.000604 0.000248 17 H -0.000499 0.000234 0.000011 -0.000005 18 H 0.000611 -0.000365 0.000029 -0.000027 19 O 0.000140 -0.000284 -0.000075 0.000005 20 H -0.000284 0.000175 0.000016 -0.000001 21 O -0.000075 0.000016 0.457170 -0.157107 22 O 0.000005 -0.000001 -0.157107 0.852255 Mulliken charges and spin densities: 1 2 1 H 0.239278 -0.000164 2 C -1.404974 -0.000327 3 H 0.367641 -0.000011 4 H 0.246194 0.000018 5 C 1.922738 0.000440 6 C -0.452822 0.001857 7 H 0.275531 0.001860 8 H 0.292253 -0.001644 9 C -0.321896 0.011319 10 H 0.180399 0.008145 11 H 0.251993 0.000806 12 C -0.245096 -0.014707 13 H 0.233217 0.004564 14 H 0.311890 -0.004746 15 C -1.430037 -0.000200 16 H 0.353872 -0.000055 17 H 0.242487 0.000081 18 H 0.243211 0.000019 19 O -0.874817 0.000073 20 H 0.132649 -0.000022 21 O -0.217582 0.289499 22 O -0.346129 0.703195 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.551861 -0.000485 5 C 1.922738 0.000440 6 C 0.114962 0.002074 9 C 0.110496 0.020269 12 C 0.300011 -0.014889 15 C -0.590466 -0.000156 19 O -0.742168 0.000051 21 O -0.217582 0.289499 22 O -0.346129 0.703195 Electronic spatial extent (au): = 1849.4894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6834 Y= -0.3579 Z= 0.5166 Tot= 2.7560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0143 YY= -56.7718 ZZ= -56.7730 XY= -8.0163 XZ= -4.5639 YZ= -0.8199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8280 YY= 2.4145 ZZ= 2.4134 XY= -8.0163 XZ= -4.5639 YZ= -0.8199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -64.4574 YYY= -3.5671 ZZZ= -2.2783 XYY= 7.9648 XXY= -4.7292 XXZ= -1.8358 XZZ= 10.2655 YZZ= 1.1653 YYZ= 1.3790 XYZ= 4.8368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1781.8369 YYYY= -293.2555 ZZZZ= -249.9895 XXXY= -56.9247 XXXZ= -17.5950 YYYX= 4.1272 YYYZ= -1.0771 ZZZX= 5.4755 ZZZY= -0.3583 XXYY= -359.7301 XXZZ= -342.9513 YYZZ= -92.7346 XXYZ= -3.3710 YYXZ= -0.0015 ZZXY= 0.3176 N-N= 4.803840840262D+02 E-N=-2.040758263481D+03 KE= 4.593152367099D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00302 0.00108 0.00101 2 C(13) -0.00001 -0.01045 -0.00373 -0.00349 3 H(1) 0.00001 0.03643 0.01300 0.01215 4 H(1) 0.00000 -0.02002 -0.00714 -0.00668 5 C(13) 0.00068 0.76546 0.27314 0.25533 6 C(13) -0.00088 -0.98443 -0.35127 -0.32837 7 H(1) 0.00001 0.03648 0.01302 0.01217 8 H(1) 0.00013 0.59390 0.21192 0.19811 9 C(13) 0.00632 7.11004 2.53704 2.37166 10 H(1) -0.00021 -0.92486 -0.33001 -0.30850 11 H(1) -0.00012 -0.54202 -0.19341 -0.18080 12 C(13) -0.01105 -12.41977 -4.43168 -4.14279 13 H(1) 0.00027 1.19625 0.42685 0.39903 14 H(1) 0.00328 14.68151 5.23873 4.89723 15 C(13) -0.00002 -0.01783 -0.00636 -0.00595 16 H(1) 0.00000 0.00151 0.00054 0.00050 17 H(1) 0.00000 0.00613 0.00219 0.00204 18 H(1) 0.00000 -0.01650 -0.00589 -0.00550 19 O(17) 0.00019 -0.11453 -0.04087 -0.03820 20 H(1) 0.00002 0.10242 0.03654 0.03416 21 O(17) 0.04071 -24.67772 -8.80562 -8.23160 22 O(17) 0.03951 -23.94920 -8.54567 -7.98859 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001457 -0.000763 -0.000694 2 Atom 0.001785 -0.000821 -0.000964 3 Atom 0.002190 -0.000806 -0.001384 4 Atom 0.001038 -0.000459 -0.000578 5 Atom 0.002510 -0.001216 -0.001294 6 Atom 0.003730 -0.002018 -0.001712 7 Atom 0.002491 -0.001645 -0.000846 8 Atom 0.002052 -0.000466 -0.001586 9 Atom 0.018991 -0.001556 -0.017435 10 Atom 0.006515 -0.005200 -0.001315 11 Atom 0.013375 -0.004803 -0.008571 12 Atom 0.010548 -0.001192 -0.009356 13 Atom 0.000222 0.006547 -0.006769 14 Atom 0.000604 -0.002975 0.002371 15 Atom 0.001468 -0.000784 -0.000684 16 Atom 0.001628 -0.001076 -0.000552 17 Atom 0.001099 -0.000541 -0.000558 18 Atom 0.000905 -0.000499 -0.000406 19 Atom 0.001452 -0.000681 -0.000771 20 Atom 0.000814 -0.000396 -0.000418 21 Atom -0.010692 -0.457448 0.468140 22 Atom -0.014731 -0.813557 0.828288 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000548 0.000733 -0.000197 2 Atom -0.000506 0.000305 -0.000021 3 Atom -0.001234 -0.000076 0.000027 4 Atom -0.000376 0.000056 -0.000012 5 Atom -0.000129 -0.000242 0.000144 6 Atom 0.001401 0.001617 0.000158 7 Atom 0.001026 0.001899 0.000502 8 Atom 0.002035 0.000464 0.000331 9 Atom -0.015468 -0.003431 0.002849 10 Atom 0.002066 -0.005723 -0.000857 11 Atom -0.001990 0.000485 -0.000886 12 Atom 0.010354 0.008862 0.003841 13 Atom 0.011345 0.001860 0.003656 14 Atom 0.007676 0.011917 0.007418 15 Atom 0.000276 -0.000598 -0.000062 16 Atom 0.000059 -0.001205 -0.000020 17 Atom 0.000577 -0.000560 -0.000187 18 Atom 0.000063 -0.000372 -0.000015 19 Atom 0.000480 0.000271 0.000018 20 Atom 0.000122 0.000115 0.000021 21 Atom -0.532746 -0.984340 0.727502 22 Atom -1.037175 -1.847640 1.291418 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.500 -0.178 -0.167 -0.1394 0.5188 0.8434 1 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.3360 0.8260 -0.4526 Bcc 0.0018 0.968 0.345 0.323 0.9315 -0.2203 0.2895 Baa -0.0010 -0.135 -0.048 -0.045 -0.1613 -0.3299 0.9301 2 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 0.1344 0.9263 0.3519 Bcc 0.0019 0.257 0.092 0.086 0.9777 -0.1818 0.1050 Baa -0.0014 -0.739 -0.264 -0.247 0.0193 -0.0057 0.9998 3 H(1) Bbb -0.0012 -0.666 -0.238 -0.222 0.3377 0.9412 -0.0012 Bcc 0.0026 1.405 0.501 0.469 0.9410 -0.3377 -0.0201 Baa -0.0006 -0.310 -0.110 -0.103 -0.0444 -0.0411 0.9982 4 H(1) Bbb -0.0005 -0.293 -0.104 -0.098 0.2285 0.9722 0.0502 Bcc 0.0011 0.602 0.215 0.201 0.9725 -0.2303 0.0337 Baa -0.0014 -0.189 -0.067 -0.063 0.0307 -0.5876 0.8086 5 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.0676 0.8083 0.5848 Bcc 0.0025 0.340 0.121 0.113 0.9972 -0.0367 -0.0645 Baa -0.0025 -0.331 -0.118 -0.110 -0.3136 0.8043 0.5046 6 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 -0.0970 -0.5558 0.8256 Bcc 0.0045 0.600 0.214 0.200 0.9446 0.2100 0.2523 Baa -0.0019 -1.013 -0.362 -0.338 -0.1203 0.9627 -0.2423 7 H(1) Bbb -0.0017 -0.907 -0.324 -0.303 -0.4406 0.1669 0.8820 Bcc 0.0036 1.921 0.685 0.641 0.8896 0.2128 0.4041 Baa -0.0017 -0.904 -0.322 -0.301 0.1860 -0.5310 0.8267 8 H(1) Bbb -0.0016 -0.831 -0.297 -0.277 -0.4625 0.6950 0.5505 Bcc 0.0033 1.735 0.619 0.579 0.8669 0.4847 0.1163 Baa -0.0180 -2.409 -0.860 -0.804 0.0329 -0.1409 0.9895 9 C(13) Bbb -0.0098 -1.309 -0.467 -0.437 0.4810 0.8700 0.1079 Bcc 0.0277 3.718 1.327 1.240 0.8761 -0.4724 -0.0964 Baa -0.0056 -2.968 -1.059 -0.990 -0.2039 0.9759 -0.0779 10 H(1) Bbb -0.0043 -2.295 -0.819 -0.765 0.4372 0.1619 0.8847 Bcc 0.0099 5.263 1.878 1.756 0.8760 0.1463 -0.4597 Baa -0.0088 -4.679 -1.670 -1.561 -0.0019 0.2170 0.9762 11 H(1) Bbb -0.0048 -2.580 -0.921 -0.861 0.1118 0.9701 -0.2155 Bcc 0.0136 7.259 2.590 2.421 0.9937 -0.1087 0.0261 Baa -0.0127 -1.708 -0.610 -0.570 -0.3610 0.0135 0.9325 12 C(13) Bbb -0.0070 -0.941 -0.336 -0.314 -0.4308 0.8844 -0.1796 Bcc 0.0197 2.650 0.946 0.884 0.8271 0.4665 0.3134 Baa -0.0088 -4.690 -1.674 -1.564 0.6487 -0.5934 0.4765 13 H(1) Bbb -0.0071 -3.784 -1.350 -1.262 -0.4793 0.1678 0.8615 Bcc 0.0159 8.474 3.024 2.827 0.5912 0.7872 0.1756 Baa -0.0106 -5.644 -2.014 -1.883 0.7750 -0.1962 -0.6008 14 H(1) Bbb -0.0081 -4.325 -1.543 -1.443 -0.1375 0.8754 -0.4634 Bcc 0.0187 9.970 3.557 3.325 0.6169 0.4417 0.6514 Baa -0.0008 -0.113 -0.040 -0.038 0.2732 -0.3310 0.9032 15 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.0215 0.9366 0.3497 Bcc 0.0017 0.222 0.079 0.074 0.9617 0.1150 -0.2487 Baa -0.0011 -0.581 -0.207 -0.194 0.3772 -0.4102 0.8304 16 H(1) Bbb -0.0011 -0.574 -0.205 -0.191 0.1506 0.9118 0.3820 Bcc 0.0022 1.155 0.412 0.385 0.9138 0.0190 -0.4057 Baa -0.0007 -0.394 -0.140 -0.131 0.0482 0.6122 0.7892 17 H(1) Bbb -0.0007 -0.383 -0.137 -0.128 -0.4018 0.7353 -0.5458 Bcc 0.0015 0.776 0.277 0.259 0.9144 0.2908 -0.2814 Baa -0.0005 -0.270 -0.096 -0.090 0.2453 -0.4624 0.8520 18 H(1) Bbb -0.0005 -0.267 -0.095 -0.089 0.0811 0.8856 0.4573 Bcc 0.0010 0.537 0.192 0.179 0.9660 0.0430 -0.2548 Baa -0.0008 0.060 0.022 0.020 -0.2168 0.5954 0.7736 19 O(17) Bbb -0.0008 0.054 0.019 0.018 -0.0924 0.7764 -0.6234 Bcc 0.0016 -0.115 -0.041 -0.038 0.9718 0.2066 0.1133 Baa -0.0004 -0.231 -0.082 -0.077 -0.0502 -0.3668 0.9290 20 H(1) Bbb -0.0004 -0.216 -0.077 -0.072 -0.1263 0.9250 0.3584 Bcc 0.0008 0.447 0.159 0.149 0.9907 0.0993 0.0927 Baa -0.8573 62.031 22.134 20.691 -0.0560 0.8571 -0.5121 21 O(17) Bbb -0.7735 55.969 19.971 18.669 0.8243 0.3291 0.4607 Bcc 1.6308 -118.000 -42.105 -39.361 -0.5634 0.3963 0.7250 Baa -1.5302 110.726 39.510 36.934 0.3411 0.9110 -0.2316 22 O(17) Bbb -1.4877 107.649 38.412 35.908 0.7454 -0.1121 0.6571 Bcc 3.0179 -218.375 -77.922 -72.842 -0.5727 0.3968 0.7173 --------------------------------------------------------------------------------- 1\1\GINC-NODE359\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M026\\0,2\H,-1.6734752 244,1.696967552,-1.3963947663\C,-1.8634879543,1.5225372069,-0.33756502 91\H,-1.1335142354,2.0821299401,0.2469835091\H,-2.8509545607,1.9214185 663,-0.0957716853\C,-1.8097422047,0.0286962353,-0.0276394319\C,-0.4893 847356,-0.5987368121,-0.4820140893\H,-0.4086478707,-0.4429699395,-1.56 06130939\H,-0.5725808281,-1.6776557477,-0.3287730867\C,0.762528613,-0. 0727601806,0.2092717085\H,0.71689498,-0.2534574383,1.2844561292\H,0.86 82775849,1.0021618576,0.0595131204\C,2.0002241363,-0.7479307512,-0.343 1886909\H,1.9948458968,-1.8216213451,-0.157548514\H,2.1254365864,-0.55 98154852,-1.4093297884\C,-2.0785496662,-0.2249451271,1.4537274469\H,-1 .3610430715,0.2951784893,2.0882164825\H,-2.0319343316,-1.2920838509,1. 6705351169\H,-3.0737270508,0.1357732207,1.7218721612\O,-2.7895105318,- 0.6547994777,-0.8113522077\H,-3.6545644825,-0.3045463723,-0.5937459895 \O,3.1949882679,-0.2824351656,0.3238725475\O,3.5134256832,0.9232046251 ,-0.049610849\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0456907\S2=0 .754593\S2-1=0.\S2A=0.750014\RMSD=2.869e-09\RMSF=1.136e-05\Dipole=-1.0 558813,-0.1456086,0.1990288\Quadrupole=-3.5586264,1.7965118,1.7621146, -5.9127057,-3.4956499,-0.6255577\PG=C01 [X(C6H13O3)]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 3 days 12 hours 50 minutes 30.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 13:08:32 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-r026-avtz.chk" ---- M026 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.6734752244,1.696967552,-1.3963947663 C,0,-1.8634879543,1.5225372069,-0.3375650291 H,0,-1.1335142354,2.0821299401,0.2469835091 H,0,-2.8509545607,1.9214185663,-0.0957716853 C,0,-1.8097422047,0.0286962353,-0.0276394319 C,0,-0.4893847356,-0.5987368121,-0.4820140893 H,0,-0.4086478707,-0.4429699395,-1.5606130939 H,0,-0.5725808281,-1.6776557477,-0.3287730867 C,0,0.762528613,-0.0727601806,0.2092717085 H,0,0.71689498,-0.2534574383,1.2844561292 H,0,0.8682775849,1.0021618576,0.0595131204 C,0,2.0002241363,-0.7479307512,-0.3431886909 H,0,1.9948458968,-1.8216213451,-0.157548514 H,0,2.1254365864,-0.5598154852,-1.4093297884 C,0,-2.0785496662,-0.2249451271,1.4537274469 H,0,-1.3610430715,0.2951784893,2.0882164825 H,0,-2.0319343316,-1.2920838509,1.6705351169 H,0,-3.0737270508,0.1357732207,1.7218721612 O,0,-2.7895105318,-0.6547994777,-0.8113522077 H,0,-3.6545644825,-0.3045463723,-0.5937459895 O,0,3.1949882679,-0.2824351656,0.3238725475 O,0,3.5134256832,0.9232046251,-0.049610849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5266 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5308 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5268 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4287 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5238 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5143 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4454 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.092 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9583 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3017 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7937 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3189 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3488 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.4182 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.7145 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1386 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.7881 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.692 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.4278 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.8237 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 103.4491 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.3907 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.3534 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.2978 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.6263 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.543 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.748 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.8583 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.8235 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.9555 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.6169 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.6144 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.6525 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.0688 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9107 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9537 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.3254 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.7136 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.0517 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.513 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.6939 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.3727 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1107 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8613 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.4196 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2738 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6399 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5976 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.7693 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.8548 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -59.221 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.3987 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.9773 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 179.611 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.3113 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.3127 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 60.321 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -59.6392 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -173.8289 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 63.2156 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 175.6122 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 61.4224 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -61.5331 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 57.9999 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -56.1899 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -179.1454 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -58.3413 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.5977 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.9187 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 67.0146 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.2419 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.7254 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -178.9971 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.7465 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.7371 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -59.7892 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.0658 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 61.6338 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 60.5456 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -58.9493 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -178.8785 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -177.875 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 62.6302 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -57.2991 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -61.047 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 179.4581 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 59.5289 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -62.698 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 60.9531 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -178.6718 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 59.1632 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -177.1857 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -56.8106 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 175.6557 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -60.6932 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 59.6819 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -73.7617 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 165.5307 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 49.1968 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 -1.673475 1.696968 -1.396395 2 6 0 -1.863488 1.522537 -0.337565 3 1 0 -1.133514 2.082130 0.246984 4 1 0 -2.850955 1.921419 -0.095772 5 6 0 -1.809742 0.028696 -0.027639 6 6 0 -0.489385 -0.598737 -0.482014 7 1 0 -0.408648 -0.442970 -1.560613 8 1 0 -0.572581 -1.677656 -0.328773 9 6 0 0.762529 -0.072760 0.209272 10 1 0 0.716895 -0.253457 1.284456 11 1 0 0.868278 1.002162 0.059513 12 6 0 2.000224 -0.747931 -0.343189 13 1 0 1.994846 -1.821621 -0.157549 14 1 0 2.125437 -0.559815 -1.409330 15 6 0 -2.078550 -0.224945 1.453727 16 1 0 -1.361043 0.295178 2.088216 17 1 0 -2.031934 -1.292084 1.670535 18 1 0 -3.073727 0.135773 1.721872 19 8 0 -2.789511 -0.654799 -0.811352 20 1 0 -3.654564 -0.304546 -0.593746 21 8 0 3.194988 -0.282435 0.323873 22 8 0 3.513426 0.923205 -0.049611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089794 0.000000 3 H 1.772174 1.089818 0.000000 4 H 1.768744 1.092090 1.758667 0.000000 5 C 2.162219 1.526599 2.179287 2.161287 0.000000 6 C 2.740150 2.531566 2.851909 3.475252 1.530840 7 H 2.491202 2.734159 3.188882 3.701480 2.129681 8 H 3.706733 3.450761 3.844754 4.265983 2.129058 9 C 3.412362 3.120892 2.870532 4.138485 2.585149 10 H 4.087174 3.527533 3.155207 4.400530 2.860962 11 H 3.010470 2.809093 2.282246 3.834297 2.850793 12 C 4.536831 4.481443 4.263551 5.542615 3.901098 13 H 5.231805 5.109065 5.018920 6.123393 4.232664 14 H 4.418707 4.625623 4.510433 5.713705 4.212012 15 C 3.461362 2.511708 2.769823 2.757614 1.526774 16 H 3.768971 2.764648 2.575870 3.103916 2.179264 17 H 4.297555 3.461637 3.770806 3.757290 2.162782 18 H 3.757875 2.762078 3.118978 2.557731 2.160998 19 O 2.668074 2.413045 3.369448 2.674459 1.428747 20 H 2.928313 2.571346 3.571938 2.418406 1.958289 21 O 5.529855 5.411433 4.932850 6.448759 5.026698 22 O 5.414469 5.417870 4.798450 6.442352 5.397846 6 7 8 9 10 6 C 0.000000 7 H 1.092775 0.000000 8 H 1.092918 1.751786 0.000000 9 C 1.523750 2.154345 2.155852 0.000000 10 H 2.166736 3.065482 2.508704 1.091217 0.000000 11 H 2.167804 2.518681 3.067289 1.090444 1.760677 12 C 2.497936 2.716208 2.735676 1.514252 2.130884 13 H 2.787853 3.105809 2.577154 2.170640 2.484285 14 H 2.774657 2.541284 3.113915 2.171316 3.055213 15 C 2.532244 3.452876 2.748749 3.105408 2.800710 16 H 2.857439 3.842639 3.218010 2.859260 2.294528 17 H 2.737455 3.714347 2.505117 3.380986 2.963758 18 H 3.474974 4.267587 3.708019 4.128959 3.835577 19 O 2.324260 2.504949 2.488754 3.741313 4.104676 20 H 3.180785 3.389685 3.384415 4.495473 4.758142 21 O 3.784720 4.069797 4.070278 2.444168 2.657914 22 O 4.304157 4.419527 4.851583 2.937074 3.314340 11 12 13 14 15 11 H 0.000000 12 C 2.122804 0.000000 13 H 3.047954 1.089634 0.000000 14 H 2.485502 1.089827 1.782180 0.000000 15 C 3.483305 4.487629 4.662417 5.097326 0.000000 16 H 3.096019 4.277607 4.559199 5.011924 1.089918 17 H 4.033632 4.539767 4.453904 5.225468 1.089937 18 H 4.365028 5.548909 5.749265 6.108975 1.091969 19 O 4.108934 4.813461 4.967796 4.952101 2.412639 20 H 4.752929 5.677676 5.865801 5.842838 2.585016 21 O 2.670891 1.445378 2.010274 2.055449 5.393522 22 O 2.648575 2.273469 3.138758 2.444320 5.903259 16 17 18 19 20 16 H 0.000000 17 H 1.773120 0.000000 18 H 1.758666 1.768260 0.000000 19 O 3.369047 2.672044 2.668897 0.000000 20 H 3.579502 2.955525 2.427620 0.958305 0.000000 21 O 4.919753 5.491230 6.436311 6.102591 6.910780 22 O 5.359587 6.214292 6.866497 6.541968 7.292704 21 22 21 O 0.000000 22 O 1.301714 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 -1.665642 1.675784 -1.420821 2 6 0 -1.853948 1.518357 -0.359026 3 1 0 -1.122044 2.085968 0.215287 4 1 0 -2.840360 1.922520 -0.121738 5 6 0 -1.801883 0.029505 -0.025690 6 6 0 -0.483323 -0.607044 -0.472541 7 1 0 -0.404357 -0.468421 -1.553608 8 1 0 -0.567863 -1.683284 -0.302159 9 6 0 0.770668 -0.072166 0.208067 10 1 0 0.726762 -0.235824 1.286048 11 1 0 0.877762 1.000098 0.041188 12 6 0 2.006312 -0.757865 -0.335954 13 1 0 1.999657 -1.828487 -0.133402 14 1 0 2.129825 -0.586770 -1.405156 15 6 0 -2.068317 -0.200343 1.459982 16 1 0 -1.348846 0.328611 2.084875 17 1 0 -2.022911 -1.264003 1.693499 18 1 0 -3.062448 0.166089 1.724234 19 8 0 -2.784139 -0.664748 -0.796730 20 1 0 -3.648257 -0.309777 -0.583084 21 8 0 3.203017 -0.283754 0.321492 22 8 0 3.522580 0.915357 -0.071535 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5070884 0.6401511 0.6247354 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 480.3986980738 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 = 480.3840840262 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.50D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r026-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) = -462.045690733 A.U. after 1 cycles NFock= 1 Conv=0.61D-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 0.15763817D+03 **** Warning!!: The largest beta MO coefficient is 0.15597407D+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= 6.77D+01 1.34D+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= 1.07D+01 4.72D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.16D-01 9.68D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.09D-02 8.70D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-04 1.26D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.46D-06 1.39D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.47D-08 9.42D-06. 37 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.26D-10 9.38D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.10D-12 8.47D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.97D-14 1.24D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.18D-15 3.91D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 4.33D-15 7.02D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.78D-15 3.83D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 6.25D-15 6.64D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D-15 3.76D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-15 2.83D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 3.79D-15 4.15D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 3.15D-15 4.11D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 3.85D-15 4.08D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 1.68D-15 2.25D-09. 2 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 1.37D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 538 with 69 vectors. Isotropic polarizability for W= 0.000000 89.56 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 -- -19.37417 -19.32143 -19.25509 -10.35380 -10.35247 Alpha occ. eigenvalues -- -10.29929 -10.29182 -10.28196 -10.28138 -1.30833 Alpha occ. eigenvalues -- -1.13390 -0.98929 -0.91902 -0.86386 -0.80020 Alpha occ. eigenvalues -- -0.78555 -0.72404 -0.66343 -0.61608 -0.60708 Alpha occ. eigenvalues -- -0.60202 -0.58098 -0.56433 -0.55304 -0.53010 Alpha occ. eigenvalues -- -0.51054 -0.49016 -0.47918 -0.46348 -0.45814 Alpha occ. eigenvalues -- -0.44692 -0.44539 -0.42745 -0.40925 -0.36922 Alpha occ. eigenvalues -- -0.36666 -0.36274 Alpha virt. eigenvalues -- 0.02614 0.03505 0.03730 0.04172 0.05064 Alpha virt. eigenvalues -- 0.05218 0.05864 0.05935 0.06280 0.07259 Alpha virt. eigenvalues -- 0.08031 0.08311 0.09445 0.09620 0.10560 Alpha virt. eigenvalues -- 0.11037 0.11409 0.11759 0.11847 0.12500 Alpha virt. eigenvalues -- 0.12754 0.13281 0.13750 0.13817 0.14244 Alpha virt. eigenvalues -- 0.14772 0.15012 0.15309 0.15768 0.16676 Alpha virt. eigenvalues -- 0.17239 0.17475 0.18067 0.18299 0.19016 Alpha virt. eigenvalues -- 0.19212 0.20469 0.20718 0.21210 0.21901 Alpha virt. eigenvalues -- 0.22448 0.22696 0.23085 0.23266 0.23894 Alpha virt. eigenvalues -- 0.24496 0.24917 0.25383 0.25956 0.26558 Alpha virt. eigenvalues -- 0.26641 0.26803 0.27687 0.28161 0.28464 Alpha virt. eigenvalues -- 0.28866 0.29410 0.29595 0.30502 0.30698 Alpha virt. eigenvalues -- 0.30988 0.31353 0.31902 0.32672 0.32895 Alpha virt. eigenvalues -- 0.33432 0.33640 0.34994 0.35360 0.35456 Alpha virt. eigenvalues -- 0.36171 0.36363 0.36800 0.37519 0.37925 Alpha virt. eigenvalues -- 0.38348 0.38457 0.38843 0.39269 0.39428 Alpha virt. eigenvalues -- 0.39741 0.39962 0.40637 0.40866 0.41449 Alpha virt. eigenvalues -- 0.41613 0.42800 0.42906 0.43429 0.44336 Alpha virt. eigenvalues -- 0.44371 0.44772 0.45125 0.45456 0.45595 Alpha virt. eigenvalues -- 0.46634 0.47578 0.48206 0.48661 0.49172 Alpha virt. eigenvalues -- 0.49525 0.49777 0.50265 0.50708 0.50959 Alpha virt. eigenvalues -- 0.51444 0.52009 0.52955 0.53244 0.53488 Alpha virt. eigenvalues -- 0.54403 0.54812 0.55165 0.55471 0.56024 Alpha virt. eigenvalues -- 0.57168 0.57510 0.57649 0.58284 0.58937 Alpha virt. eigenvalues -- 0.59550 0.60013 0.60632 0.60921 0.61820 Alpha virt. eigenvalues -- 0.62477 0.63136 0.63335 0.63902 0.65231 Alpha virt. eigenvalues -- 0.65955 0.66560 0.67516 0.67664 0.67918 Alpha virt. eigenvalues -- 0.68897 0.69442 0.70051 0.70541 0.71581 Alpha virt. eigenvalues -- 0.71893 0.72271 0.73097 0.73662 0.75123 Alpha virt. eigenvalues -- 0.75576 0.76092 0.76777 0.77403 0.77816 Alpha virt. eigenvalues -- 0.78247 0.78539 0.79652 0.79883 0.80595 Alpha virt. eigenvalues -- 0.81245 0.81919 0.82798 0.83318 0.84042 Alpha virt. eigenvalues -- 0.84433 0.84494 0.85242 0.85551 0.86055 Alpha virt. eigenvalues -- 0.86792 0.87352 0.88255 0.88753 0.88952 Alpha virt. eigenvalues -- 0.89749 0.90028 0.90699 0.91491 0.91996 Alpha virt. eigenvalues -- 0.92304 0.93098 0.93965 0.94543 0.94953 Alpha virt. eigenvalues -- 0.95336 0.95668 0.96326 0.96517 0.97660 Alpha virt. eigenvalues -- 0.98208 0.98697 0.99382 1.00474 1.00679 Alpha virt. eigenvalues -- 1.01649 1.02049 1.02866 1.04013 1.04258 Alpha virt. eigenvalues -- 1.04717 1.05387 1.05696 1.06275 1.06822 Alpha virt. eigenvalues -- 1.07359 1.07710 1.08143 1.09566 1.10087 Alpha virt. eigenvalues -- 1.10554 1.11040 1.12083 1.12712 1.13150 Alpha virt. eigenvalues -- 1.13716 1.13806 1.15042 1.15417 1.16488 Alpha virt. eigenvalues -- 1.16502 1.18065 1.18432 1.18925 1.19711 Alpha virt. eigenvalues -- 1.20529 1.21018 1.21318 1.21611 1.22805 Alpha virt. eigenvalues -- 1.23216 1.23674 1.24346 1.25237 1.26874 Alpha virt. eigenvalues -- 1.27568 1.28109 1.29840 1.30626 1.31171 Alpha virt. eigenvalues -- 1.31908 1.32426 1.33175 1.34093 1.35074 Alpha virt. eigenvalues -- 1.35899 1.35992 1.37784 1.37882 1.38431 Alpha virt. eigenvalues -- 1.38882 1.40058 1.41496 1.42044 1.42273 Alpha virt. eigenvalues -- 1.42851 1.44002 1.44637 1.44913 1.45585 Alpha virt. eigenvalues -- 1.47455 1.47648 1.48358 1.48564 1.49892 Alpha virt. eigenvalues -- 1.50441 1.51169 1.52055 1.52477 1.53650 Alpha virt. eigenvalues -- 1.54173 1.54739 1.55422 1.55870 1.56385 Alpha virt. eigenvalues -- 1.57225 1.58557 1.58856 1.59054 1.59954 Alpha virt. eigenvalues -- 1.60786 1.61781 1.62011 1.63006 1.63164 Alpha virt. eigenvalues -- 1.63552 1.63925 1.64567 1.65428 1.65837 Alpha virt. eigenvalues -- 1.66226 1.66625 1.67233 1.68061 1.69320 Alpha virt. eigenvalues -- 1.69873 1.69883 1.70335 1.71713 1.72105 Alpha virt. eigenvalues -- 1.72774 1.72917 1.74055 1.75302 1.75743 Alpha virt. eigenvalues -- 1.76865 1.77636 1.79416 1.79602 1.80152 Alpha virt. eigenvalues -- 1.81271 1.82194 1.83353 1.84273 1.84958 Alpha virt. eigenvalues -- 1.86582 1.87215 1.87599 1.87981 1.88903 Alpha virt. eigenvalues -- 1.89439 1.89741 1.91082 1.92085 1.92645 Alpha virt. eigenvalues -- 1.93261 1.93880 1.94301 1.95758 1.96427 Alpha virt. eigenvalues -- 1.97096 1.98096 1.98696 2.00585 2.00846 Alpha virt. eigenvalues -- 2.01723 2.02178 2.03397 2.04081 2.05429 Alpha virt. eigenvalues -- 2.07383 2.07580 2.08305 2.08597 2.09116 Alpha virt. eigenvalues -- 2.11653 2.11804 2.12759 2.13520 2.14325 Alpha virt. eigenvalues -- 2.15471 2.16084 2.16721 2.17827 2.19145 Alpha virt. eigenvalues -- 2.19700 2.20011 2.20734 2.21680 2.22015 Alpha virt. eigenvalues -- 2.24132 2.24681 2.25914 2.27019 2.27843 Alpha virt. eigenvalues -- 2.28691 2.30964 2.31840 2.33032 2.33633 Alpha virt. eigenvalues -- 2.35135 2.35870 2.36758 2.37191 2.38526 Alpha virt. eigenvalues -- 2.39817 2.41509 2.42414 2.43193 2.45092 Alpha virt. eigenvalues -- 2.47001 2.48521 2.49861 2.51054 2.52707 Alpha virt. eigenvalues -- 2.54631 2.56534 2.56560 2.57757 2.60039 Alpha virt. eigenvalues -- 2.61119 2.63540 2.65179 2.67583 2.69444 Alpha virt. eigenvalues -- 2.70462 2.71635 2.73259 2.75272 2.75822 Alpha virt. eigenvalues -- 2.77484 2.81578 2.83340 2.86145 2.89009 Alpha virt. eigenvalues -- 2.90887 2.91780 2.94293 2.95082 2.97736 Alpha virt. eigenvalues -- 2.98573 3.01752 3.02985 3.03536 3.04743 Alpha virt. eigenvalues -- 3.06256 3.09860 3.11391 3.13893 3.17567 Alpha virt. eigenvalues -- 3.22754 3.26043 3.26400 3.27513 3.28469 Alpha virt. eigenvalues -- 3.30562 3.31056 3.31742 3.33306 3.34207 Alpha virt. eigenvalues -- 3.36702 3.37718 3.38605 3.40143 3.41284 Alpha virt. eigenvalues -- 3.43059 3.43908 3.46137 3.47174 3.48741 Alpha virt. eigenvalues -- 3.49095 3.50598 3.50928 3.51872 3.52816 Alpha virt. eigenvalues -- 3.54316 3.54935 3.55978 3.56628 3.58525 Alpha virt. eigenvalues -- 3.59892 3.61388 3.62031 3.62384 3.62798 Alpha virt. eigenvalues -- 3.64360 3.66332 3.67501 3.68439 3.69433 Alpha virt. eigenvalues -- 3.70096 3.70982 3.72101 3.72812 3.74419 Alpha virt. eigenvalues -- 3.74833 3.75990 3.76949 3.78499 3.79795 Alpha virt. eigenvalues -- 3.81699 3.82280 3.82925 3.83566 3.84073 Alpha virt. eigenvalues -- 3.85015 3.88121 3.88549 3.88728 3.89981 Alpha virt. eigenvalues -- 3.91399 3.92481 3.93349 3.93551 3.95261 Alpha virt. eigenvalues -- 3.96540 3.98892 3.99722 4.01481 4.02428 Alpha virt. eigenvalues -- 4.04589 4.05373 4.05669 4.06273 4.07459 Alpha virt. eigenvalues -- 4.07768 4.09425 4.10389 4.11109 4.14948 Alpha virt. eigenvalues -- 4.15481 4.16008 4.16728 4.18892 4.20091 Alpha virt. eigenvalues -- 4.20733 4.21993 4.22305 4.25598 4.26661 Alpha virt. eigenvalues -- 4.27564 4.28399 4.30089 4.32173 4.33056 Alpha virt. eigenvalues -- 4.35514 4.36526 4.38353 4.39390 4.39918 Alpha virt. eigenvalues -- 4.40938 4.42935 4.43290 4.46168 4.48962 Alpha virt. eigenvalues -- 4.49287 4.50200 4.50590 4.53213 4.54738 Alpha virt. eigenvalues -- 4.55445 4.56753 4.58655 4.59470 4.59942 Alpha virt. eigenvalues -- 4.63029 4.64290 4.64504 4.64580 4.66421 Alpha virt. eigenvalues -- 4.66727 4.68103 4.69443 4.70534 4.73337 Alpha virt. eigenvalues -- 4.73860 4.74731 4.76199 4.78321 4.79279 Alpha virt. eigenvalues -- 4.81949 4.82646 4.84535 4.86096 4.88999 Alpha virt. eigenvalues -- 4.89429 4.90858 4.92124 4.93720 4.94714 Alpha virt. eigenvalues -- 4.95863 4.98358 4.99749 5.02023 5.03129 Alpha virt. eigenvalues -- 5.04145 5.06978 5.07279 5.08082 5.10775 Alpha virt. eigenvalues -- 5.13059 5.13989 5.15321 5.16009 5.16119 Alpha virt. eigenvalues -- 5.18090 5.19083 5.20441 5.20921 5.21626 Alpha virt. eigenvalues -- 5.23261 5.26577 5.27656 5.28507 5.30970 Alpha virt. eigenvalues -- 5.32464 5.32905 5.34271 5.35137 5.38455 Alpha virt. eigenvalues -- 5.40502 5.41818 5.43475 5.45506 5.46133 Alpha virt. eigenvalues -- 5.47009 5.48893 5.50396 5.52598 5.53846 Alpha virt. eigenvalues -- 5.54956 5.59386 5.60695 5.62998 5.64185 Alpha virt. eigenvalues -- 5.64386 5.68251 5.71943 5.75154 5.77409 Alpha virt. eigenvalues -- 5.82827 5.83156 5.86715 5.88380 5.90246 Alpha virt. eigenvalues -- 5.91045 5.93434 5.95994 5.96708 5.98427 Alpha virt. eigenvalues -- 5.99505 6.00373 6.05421 6.08198 6.10925 Alpha virt. eigenvalues -- 6.11360 6.15134 6.17926 6.20412 6.20933 Alpha virt. eigenvalues -- 6.25243 6.33152 6.38755 6.42823 6.45431 Alpha virt. eigenvalues -- 6.49011 6.52603 6.57503 6.57641 6.61094 Alpha virt. eigenvalues -- 6.63565 6.64438 6.65951 6.67795 6.68693 Alpha virt. eigenvalues -- 6.71770 6.72086 6.75078 6.78009 6.78455 Alpha virt. eigenvalues -- 6.79553 6.87742 6.91844 6.95576 7.05518 Alpha virt. eigenvalues -- 7.06424 7.10137 7.16812 7.17787 7.23358 Alpha virt. eigenvalues -- 7.24204 7.25725 7.33260 7.35107 7.43645 Alpha virt. eigenvalues -- 7.56106 7.66370 7.75829 7.91976 7.96049 Alpha virt. eigenvalues -- 8.25236 8.31322 13.26405 14.75622 16.55091 Alpha virt. eigenvalues -- 17.39279 17.61660 17.77767 17.86764 18.45256 Alpha virt. eigenvalues -- 19.50590 Beta occ. eigenvalues -- -19.36529 -19.30462 -19.25508 -10.35379 -10.35281 Beta occ. eigenvalues -- -10.29899 -10.29184 -10.28196 -10.28138 -1.28002 Beta occ. eigenvalues -- -1.13389 -0.96135 -0.91425 -0.85801 -0.80020 Beta occ. eigenvalues -- -0.77999 -0.71778 -0.66171 -0.60529 -0.59756 Beta occ. eigenvalues -- -0.59062 -0.56075 -0.56004 -0.53397 -0.52337 Beta occ. eigenvalues -- -0.51027 -0.48672 -0.46291 -0.45851 -0.45118 Beta occ. eigenvalues -- -0.44523 -0.44111 -0.42657 -0.40564 -0.36664 Beta occ. eigenvalues -- -0.34949 Beta virt. eigenvalues -- -0.03147 0.02618 0.03524 0.03768 0.04192 Beta virt. eigenvalues -- 0.05097 0.05256 0.05886 0.05943 0.06357 Beta virt. eigenvalues -- 0.07323 0.08053 0.08348 0.09479 0.09664 Beta virt. eigenvalues -- 0.10595 0.11058 0.11446 0.11767 0.11895 Beta virt. eigenvalues -- 0.12514 0.12832 0.13369 0.13772 0.13842 Beta virt. eigenvalues -- 0.14284 0.14793 0.15037 0.15390 0.15880 Beta virt. eigenvalues -- 0.16815 0.17266 0.17592 0.18135 0.18342 Beta virt. eigenvalues -- 0.19061 0.19275 0.20552 0.20791 0.21258 Beta virt. eigenvalues -- 0.22085 0.22492 0.22725 0.23136 0.23758 Beta virt. eigenvalues -- 0.23919 0.24507 0.25064 0.25622 0.26007 Beta virt. eigenvalues -- 0.26658 0.26778 0.27227 0.27696 0.28159 Beta virt. eigenvalues -- 0.28663 0.28979 0.29448 0.29767 0.30600 Beta virt. eigenvalues -- 0.30715 0.31012 0.31413 0.31952 0.32772 Beta virt. eigenvalues -- 0.32910 0.33446 0.33688 0.35056 0.35401 Beta virt. eigenvalues -- 0.35535 0.36215 0.36391 0.36847 0.37553 Beta virt. eigenvalues -- 0.37963 0.38371 0.38478 0.38853 0.39302 Beta virt. eigenvalues -- 0.39443 0.39771 0.39980 0.40673 0.40878 Beta virt. eigenvalues -- 0.41465 0.41644 0.42824 0.42914 0.43466 Beta virt. eigenvalues -- 0.44340 0.44409 0.44854 0.45155 0.45490 Beta virt. eigenvalues -- 0.45627 0.46665 0.47601 0.48264 0.48708 Beta virt. eigenvalues -- 0.49205 0.49545 0.49789 0.50293 0.50728 Beta virt. eigenvalues -- 0.50963 0.51468 0.52028 0.52978 0.53263 Beta virt. eigenvalues -- 0.53523 0.54423 0.54826 0.55188 0.55499 Beta virt. eigenvalues -- 0.56045 0.57190 0.57553 0.57662 0.58341 Beta virt. eigenvalues -- 0.59014 0.59572 0.60046 0.60647 0.61089 Beta virt. eigenvalues -- 0.61866 0.62527 0.63194 0.63365 0.63956 Beta virt. eigenvalues -- 0.65254 0.65978 0.66594 0.67531 0.67679 Beta virt. eigenvalues -- 0.68020 0.68952 0.69521 0.70094 0.70568 Beta virt. eigenvalues -- 0.71609 0.71969 0.72318 0.73141 0.73694 Beta virt. eigenvalues -- 0.75235 0.75625 0.76159 0.76885 0.77581 Beta virt. eigenvalues -- 0.78045 0.78337 0.78615 0.79696 0.80079 Beta virt. eigenvalues -- 0.80675 0.81278 0.82001 0.82915 0.83506 Beta virt. eigenvalues -- 0.84100 0.84532 0.84547 0.85256 0.85592 Beta virt. eigenvalues -- 0.86228 0.86964 0.87432 0.88303 0.88866 Beta virt. eigenvalues -- 0.89089 0.89797 0.90149 0.90755 0.91571 Beta virt. eigenvalues -- 0.92055 0.92368 0.93258 0.94008 0.94576 Beta virt. eigenvalues -- 0.94996 0.95490 0.95728 0.96362 0.96592 Beta virt. eigenvalues -- 0.97882 0.98279 0.98791 0.99433 1.00504 Beta virt. eigenvalues -- 1.00718 1.01710 1.02085 1.02910 1.04070 Beta virt. eigenvalues -- 1.04329 1.04868 1.05441 1.05778 1.06475 Beta virt. eigenvalues -- 1.06902 1.07426 1.07774 1.08191 1.09666 Beta virt. eigenvalues -- 1.10172 1.10591 1.11076 1.12134 1.12759 Beta virt. eigenvalues -- 1.13290 1.13759 1.13874 1.15089 1.15467 Beta virt. eigenvalues -- 1.16499 1.16558 1.18072 1.18457 1.19013 Beta virt. eigenvalues -- 1.19727 1.20572 1.21064 1.21366 1.21689 Beta virt. eigenvalues -- 1.22826 1.23243 1.23709 1.24375 1.25281 Beta virt. eigenvalues -- 1.27117 1.27625 1.28132 1.29858 1.30755 Beta virt. eigenvalues -- 1.31239 1.31975 1.32470 1.33268 1.34159 Beta virt. eigenvalues -- 1.35083 1.35917 1.36086 1.37833 1.38013 Beta virt. eigenvalues -- 1.38470 1.38955 1.40104 1.41674 1.42072 Beta virt. eigenvalues -- 1.42438 1.42869 1.44068 1.44698 1.44944 Beta virt. eigenvalues -- 1.45616 1.47467 1.47741 1.48482 1.48627 Beta virt. eigenvalues -- 1.49933 1.50607 1.51217 1.52107 1.52524 Beta virt. eigenvalues -- 1.53755 1.54190 1.54762 1.55487 1.55943 Beta virt. eigenvalues -- 1.56427 1.57289 1.58591 1.58894 1.59094 Beta virt. eigenvalues -- 1.59997 1.60809 1.61862 1.62053 1.63040 Beta virt. eigenvalues -- 1.63199 1.63596 1.63934 1.64638 1.65501 Beta virt. eigenvalues -- 1.65864 1.66319 1.66715 1.67281 1.68067 Beta virt. eigenvalues -- 1.69354 1.69897 1.69967 1.70380 1.71733 Beta virt. eigenvalues -- 1.72162 1.72931 1.72981 1.74135 1.75368 Beta virt. eigenvalues -- 1.75795 1.76898 1.77657 1.79527 1.79735 Beta virt. eigenvalues -- 1.80228 1.81418 1.82258 1.83398 1.84317 Beta virt. eigenvalues -- 1.85066 1.86638 1.87258 1.87691 1.88050 Beta virt. eigenvalues -- 1.88995 1.89682 1.90057 1.91155 1.92154 Beta virt. eigenvalues -- 1.92683 1.93379 1.93943 1.94371 1.95826 Beta virt. eigenvalues -- 1.96575 1.97239 1.98162 1.98848 2.00769 Beta virt. eigenvalues -- 2.01016 2.02049 2.02240 2.03646 2.04150 Beta virt. eigenvalues -- 2.05653 2.07457 2.07752 2.08370 2.09094 Beta virt. eigenvalues -- 2.09756 2.11999 2.12184 2.13097 2.13737 Beta virt. eigenvalues -- 2.14569 2.15812 2.16415 2.16945 2.18027 Beta virt. eigenvalues -- 2.19267 2.19981 2.20258 2.21249 2.22105 Beta virt. eigenvalues -- 2.22557 2.24470 2.24913 2.26517 2.27249 Beta virt. eigenvalues -- 2.28077 2.29150 2.31593 2.32001 2.33163 Beta virt. eigenvalues -- 2.33820 2.35296 2.36039 2.36881 2.37272 Beta virt. eigenvalues -- 2.38835 2.40060 2.41965 2.42583 2.43339 Beta virt. eigenvalues -- 2.45293 2.47118 2.48659 2.50100 2.51369 Beta virt. eigenvalues -- 2.53231 2.54785 2.56568 2.56899 2.57943 Beta virt. eigenvalues -- 2.60192 2.61245 2.63710 2.65363 2.67697 Beta virt. eigenvalues -- 2.69606 2.70808 2.71703 2.73430 2.75581 Beta virt. eigenvalues -- 2.76257 2.77679 2.81923 2.83511 2.86376 Beta virt. eigenvalues -- 2.89465 2.91333 2.92279 2.94598 2.95250 Beta virt. eigenvalues -- 2.97835 2.98758 3.02221 3.03096 3.03723 Beta virt. eigenvalues -- 3.04817 3.06364 3.10036 3.11436 3.14680 Beta virt. eigenvalues -- 3.17956 3.22900 3.26157 3.26799 3.27827 Beta virt. eigenvalues -- 3.28633 3.30604 3.31135 3.32129 3.33447 Beta virt. eigenvalues -- 3.34260 3.36772 3.38364 3.38638 3.40196 Beta virt. eigenvalues -- 3.41395 3.43178 3.44016 3.46242 3.47213 Beta virt. eigenvalues -- 3.48788 3.49179 3.50646 3.51013 3.51898 Beta virt. eigenvalues -- 3.52912 3.54406 3.54973 3.56064 3.56661 Beta virt. eigenvalues -- 3.58567 3.59905 3.61409 3.62070 3.62420 Beta virt. eigenvalues -- 3.62816 3.64401 3.66354 3.67516 3.68526 Beta virt. eigenvalues -- 3.69487 3.70139 3.71028 3.72135 3.72841 Beta virt. eigenvalues -- 3.74480 3.74873 3.76014 3.77014 3.78512 Beta virt. eigenvalues -- 3.79877 3.81726 3.82306 3.83057 3.83602 Beta virt. eigenvalues -- 3.84082 3.85065 3.88192 3.88631 3.88748 Beta virt. eigenvalues -- 3.90018 3.91437 3.92547 3.93435 3.93593 Beta virt. eigenvalues -- 3.95284 3.96582 3.98926 3.99751 4.01533 Beta virt. eigenvalues -- 4.02453 4.04637 4.05532 4.05706 4.06313 Beta virt. eigenvalues -- 4.07571 4.07858 4.09499 4.10439 4.11138 Beta virt. eigenvalues -- 4.15099 4.15539 4.16055 4.16818 4.19044 Beta virt. eigenvalues -- 4.20148 4.20943 4.22286 4.22638 4.25686 Beta virt. eigenvalues -- 4.26824 4.27753 4.28558 4.30247 4.32420 Beta virt. eigenvalues -- 4.33576 4.36553 4.37503 4.38926 4.39583 Beta virt. eigenvalues -- 4.40112 4.41269 4.43000 4.43654 4.46264 Beta virt. eigenvalues -- 4.49048 4.49540 4.50419 4.50856 4.53378 Beta virt. eigenvalues -- 4.54794 4.55520 4.56820 4.58697 4.59513 Beta virt. eigenvalues -- 4.60100 4.63511 4.64425 4.64546 4.64714 Beta virt. eigenvalues -- 4.66535 4.67043 4.68152 4.69571 4.70782 Beta virt. eigenvalues -- 4.73655 4.73992 4.75400 4.76295 4.78679 Beta virt. eigenvalues -- 4.79551 4.81975 4.82663 4.84722 4.86142 Beta virt. eigenvalues -- 4.89066 4.89442 4.91072 4.92176 4.93783 Beta virt. eigenvalues -- 4.94782 4.95948 4.98415 4.99828 5.02082 Beta virt. eigenvalues -- 5.03195 5.04257 5.07091 5.07439 5.08125 Beta virt. eigenvalues -- 5.10806 5.13100 5.14090 5.15397 5.16038 Beta virt. eigenvalues -- 5.16166 5.18112 5.19133 5.20468 5.20972 Beta virt. eigenvalues -- 5.21680 5.23292 5.26602 5.27666 5.28531 Beta virt. eigenvalues -- 5.31010 5.32495 5.32948 5.34291 5.35173 Beta virt. eigenvalues -- 5.38475 5.40517 5.41861 5.43534 5.45526 Beta virt. eigenvalues -- 5.46167 5.47029 5.48938 5.50441 5.52636 Beta virt. eigenvalues -- 5.54093 5.55092 5.59418 5.60725 5.63041 Beta virt. eigenvalues -- 5.64328 5.64484 5.68538 5.72105 5.75317 Beta virt. eigenvalues -- 5.77472 5.82940 5.83196 5.87887 5.89265 Beta virt. eigenvalues -- 5.90758 5.91348 5.93861 5.96077 5.96756 Beta virt. eigenvalues -- 5.98933 5.99563 6.00457 6.06453 6.08213 Beta virt. eigenvalues -- 6.10996 6.11745 6.15342 6.19418 6.22339 Beta virt. eigenvalues -- 6.24265 6.28790 6.33447 6.39084 6.44906 Beta virt. eigenvalues -- 6.47156 6.50739 6.52652 6.57651 6.59559 Beta virt. eigenvalues -- 6.62102 6.63673 6.65424 6.66182 6.68204 Beta virt. eigenvalues -- 6.70175 6.71957 6.72251 6.78342 6.79373 Beta virt. eigenvalues -- 6.81522 6.83535 6.89235 6.95426 6.98654 Beta virt. eigenvalues -- 7.05535 7.06439 7.14331 7.17346 7.19154 Beta virt. eigenvalues -- 7.24966 7.25577 7.26773 7.34604 7.35155 Beta virt. eigenvalues -- 7.46735 7.56111 7.66373 7.76807 7.93214 Beta virt. eigenvalues -- 7.96101 8.26272 8.31326 13.29339 14.77046 Beta virt. eigenvalues -- 16.55091 17.39284 17.61670 17.77767 17.86769 Beta virt. eigenvalues -- 18.45266 19.50592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.430892 0.458953 -0.015161 -0.011180 -0.056771 -0.044658 2 C 0.458953 6.514747 0.311999 0.471590 -0.193109 -0.082481 3 H -0.015161 0.311999 0.369479 -0.015023 0.036982 0.003862 4 H -0.011180 0.471590 -0.015023 0.432175 -0.121872 -0.002749 5 C -0.056771 -0.193109 0.036982 -0.121872 5.876971 -0.387684 6 C -0.044658 -0.082481 0.003862 -0.002749 -0.387684 6.224165 7 H -0.025874 -0.049224 0.001288 -0.003585 -0.046032 0.448802 8 H 0.004562 0.018355 0.002286 0.001623 -0.126866 0.460260 9 C -0.006561 -0.032636 -0.002764 0.007812 0.074631 -0.032133 10 H -0.000405 -0.010360 0.003781 -0.002654 0.073913 -0.019673 11 H -0.002067 -0.008967 -0.023046 0.002741 0.012100 0.019911 12 C 0.000080 -0.013226 -0.000537 0.000240 -0.047769 -0.012493 13 H -0.000080 -0.000331 -0.000380 -0.000021 0.006391 -0.030917 14 H 0.001030 0.004818 0.000712 0.000046 0.007343 -0.008567 15 C 0.000466 0.015444 -0.036736 -0.002757 -0.252256 -0.087226 16 H -0.000835 -0.033721 -0.000636 0.005415 -0.013872 0.009543 17 H 0.000716 0.000830 -0.002558 -0.002015 -0.066644 -0.045131 18 H -0.003754 -0.014605 0.000247 -0.010607 -0.078579 0.007321 19 O 0.018229 0.046282 0.004122 0.008523 -0.626347 0.057767 20 H 0.012871 0.000614 -0.005059 -0.004045 0.017913 -0.004634 21 O 0.000123 -0.002039 -0.000021 -0.000127 -0.006480 -0.004863 22 O 0.000147 0.002041 -0.000477 0.000275 -0.004698 -0.015599 7 8 9 10 11 12 1 H -0.025874 0.004562 -0.006561 -0.000405 -0.002067 0.000080 2 C -0.049224 0.018355 -0.032636 -0.010360 -0.008967 -0.013226 3 H 0.001288 0.002286 -0.002764 0.003781 -0.023046 -0.000537 4 H -0.003585 0.001623 0.007812 -0.002654 0.002741 0.000240 5 C -0.046032 -0.126866 0.074631 0.073913 0.012100 -0.047769 6 C 0.448802 0.460260 -0.032133 -0.019673 0.019911 -0.012493 7 H 0.555689 -0.067657 -0.079576 0.038061 0.011512 -0.046506 8 H -0.067657 0.542446 -0.008014 -0.032239 -0.000803 -0.015618 9 C -0.079576 -0.008014 5.929064 0.262045 0.329316 -0.252886 10 H 0.038061 -0.032239 0.262045 0.669848 0.056300 -0.075122 11 H 0.011512 -0.000803 0.329316 0.056300 0.501312 -0.073487 12 C -0.046506 -0.015618 -0.252886 -0.075122 -0.073487 6.190411 13 H 0.000925 -0.024336 -0.003762 -0.003503 0.014322 0.341082 14 H -0.007379 -0.001210 -0.013700 0.000914 -0.032948 0.375178 15 C 0.000627 -0.038434 -0.012801 -0.035807 -0.005473 0.005708 16 H -0.004841 0.004322 0.017715 -0.052582 -0.006156 0.011170 17 H 0.004306 -0.030349 -0.003507 0.001011 0.000092 0.001018 18 H 0.002502 0.000687 0.000428 0.005195 -0.000229 -0.003604 19 O -0.007926 0.025962 0.023820 -0.005239 -0.001780 -0.003628 20 H -0.001326 -0.009317 -0.010467 0.000640 0.000816 0.001854 21 O -0.000346 0.004727 0.099036 -0.027937 -0.007338 -0.098342 22 O 0.001028 -0.002641 0.036837 -0.026585 -0.038121 -0.038427 13 14 15 16 17 18 1 H -0.000080 0.001030 0.000466 -0.000835 0.000716 -0.003754 2 C -0.000331 0.004818 0.015444 -0.033721 0.000830 -0.014605 3 H -0.000380 0.000712 -0.036736 -0.000636 -0.002558 0.000247 4 H -0.000021 0.000046 -0.002757 0.005415 -0.002015 -0.010607 5 C 0.006391 0.007343 -0.252256 -0.013872 -0.066644 -0.078579 6 C -0.030917 -0.008567 -0.087226 0.009543 -0.045131 0.007321 7 H 0.000925 -0.007379 0.000627 -0.004841 0.004306 0.002502 8 H -0.024336 -0.001210 -0.038434 0.004322 -0.030349 0.000687 9 C -0.003762 -0.013700 -0.012801 0.017715 -0.003507 0.000428 10 H -0.003503 0.000914 -0.035807 -0.052582 0.001011 0.005195 11 H 0.014322 -0.032948 -0.005473 -0.006156 0.000092 -0.000229 12 C 0.341082 0.375178 0.005708 0.011170 0.001018 -0.003604 13 H 0.467741 -0.050809 0.003128 -0.000408 0.000813 -0.000130 14 H -0.050809 0.454097 -0.001114 -0.000348 -0.000011 -0.000078 15 C 0.003128 -0.001114 6.552955 0.328124 0.466233 0.472418 16 H -0.000408 -0.000348 0.328124 0.423278 -0.017021 -0.026754 17 H 0.000813 -0.000011 0.466233 -0.017021 0.421148 -0.004581 18 H -0.000130 -0.000078 0.472418 -0.026754 -0.004581 0.415302 19 O -0.000046 -0.000124 0.055168 0.008283 0.021006 -0.001115 20 H 0.000206 0.000107 -0.003280 -0.005746 0.011695 -0.003505 21 O 0.043795 -0.065909 0.002942 0.000567 0.000178 0.000153 22 O 0.003099 0.026061 0.002709 0.000630 0.000283 0.000076 19 20 21 22 1 H 0.018229 0.012871 0.000123 0.000147 2 C 0.046282 0.000614 -0.002039 0.002041 3 H 0.004122 -0.005059 -0.000021 -0.000477 4 H 0.008523 -0.004045 -0.000127 0.000275 5 C -0.626347 0.017913 -0.006480 -0.004698 6 C 0.057767 -0.004634 -0.004863 -0.015599 7 H -0.007926 -0.001326 -0.000346 0.001028 8 H 0.025962 -0.009317 0.004727 -0.002641 9 C 0.023820 -0.010467 0.099036 0.036837 10 H -0.005239 0.000640 -0.027937 -0.026585 11 H -0.001780 0.000816 -0.007338 -0.038121 12 C -0.003628 0.001854 -0.098342 -0.038427 13 H -0.000046 0.000206 0.043795 0.003099 14 H -0.000124 0.000107 -0.065909 0.026061 15 C 0.055168 -0.003280 0.002942 0.002709 16 H 0.008283 -0.005746 0.000567 0.000630 17 H 0.021006 0.011695 0.000178 0.000283 18 H -0.001115 -0.003505 0.000153 0.000076 19 O 9.092302 0.159033 0.000150 0.000376 20 H 0.159033 0.709110 -0.000035 -0.000095 21 O 0.000150 -0.000035 8.564014 -0.284668 22 O 0.000376 -0.000095 -0.284668 8.683877 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000019 0.000025 -0.000507 0.000353 0.000075 0.000990 2 C 0.000025 0.001187 -0.000087 0.000064 0.000087 -0.004283 3 H -0.000507 -0.000087 0.000838 0.000095 0.001748 0.000902 4 H 0.000353 0.000064 0.000095 -0.000501 -0.002149 0.002787 5 C 0.000075 0.000087 0.001748 -0.002149 0.019264 -0.017983 6 C 0.000990 -0.004283 0.000902 0.002787 -0.017983 0.025010 7 H -0.001023 0.002190 0.001992 0.000308 0.011176 -0.021726 8 H 0.000632 -0.000768 -0.001099 -0.000119 -0.009059 0.011699 9 C -0.000068 0.002631 -0.005881 -0.001007 -0.001977 0.013164 10 H -0.000034 -0.001599 0.002600 -0.000248 0.003913 -0.021385 11 H -0.000259 -0.000445 0.001478 0.000241 0.002738 -0.003550 12 C -0.000262 0.000768 -0.000213 0.000049 0.005849 0.003854 13 H -0.000021 0.000023 0.000083 0.000001 0.000831 -0.004619 14 H 0.000102 -0.000031 -0.000194 -0.000013 -0.002275 0.000150 15 C 0.000081 -0.000590 -0.000649 -0.000307 -0.009592 0.010605 16 H -0.000131 0.000615 -0.000827 0.000233 -0.000814 0.005420 17 H -0.000070 -0.000245 -0.000019 0.000053 0.003785 0.000948 18 H 0.000055 -0.000156 0.000191 0.000091 -0.005955 -0.001912 19 O -0.000014 -0.000258 -0.000257 0.000034 -0.001890 0.004437 20 H -0.000022 0.000529 0.000046 0.000070 0.001568 -0.001839 21 O -0.000037 -0.000410 0.000101 -0.000019 0.002323 -0.001631 22 O -0.000048 0.000425 -0.000352 0.000000 -0.001223 0.000821 7 8 9 10 11 12 1 H -0.001023 0.000632 -0.000068 -0.000034 -0.000259 -0.000262 2 C 0.002190 -0.000768 0.002631 -0.001599 -0.000445 0.000768 3 H 0.001992 -0.001099 -0.005881 0.002600 0.001478 -0.000213 4 H 0.000308 -0.000119 -0.001007 -0.000248 0.000241 0.000049 5 C 0.011176 -0.009059 -0.001977 0.003913 0.002738 0.005849 6 C -0.021726 0.011699 0.013164 -0.021385 -0.003550 0.003854 7 H 0.026905 -0.028299 -0.011461 0.006531 0.004900 0.014425 8 H -0.028299 0.054311 -0.001037 -0.014467 -0.004085 -0.009716 9 C -0.011461 -0.001037 0.096227 -0.058876 -0.015364 0.014137 10 H 0.006531 -0.014467 -0.058876 0.049586 0.007551 0.022057 11 H 0.004900 -0.004085 -0.015364 0.007551 0.009166 -0.001339 12 C 0.014425 -0.009716 0.014137 0.022057 -0.001339 -0.081387 13 H 0.002836 -0.006395 -0.016521 0.008090 0.002349 0.017582 14 H -0.005302 0.005179 0.008140 -0.009933 -0.002215 0.008863 15 C -0.001961 0.003543 -0.002867 -0.002590 -0.001661 -0.002259 16 H -0.000009 0.000239 -0.002232 -0.000564 -0.000363 -0.001550 17 H 0.001282 -0.004035 0.001168 0.001711 0.000354 0.000231 18 H -0.000650 0.001334 0.000405 -0.000417 -0.000264 0.000006 19 O -0.000950 0.001582 -0.001262 -0.000268 -0.000192 -0.000818 20 H 0.000667 -0.000766 0.000402 0.000099 0.000051 0.000082 21 O 0.000152 -0.000718 -0.017888 0.029993 -0.000537 -0.020933 22 O -0.000123 0.000401 0.011486 -0.013606 0.002252 0.015868 13 14 15 16 17 18 1 H -0.000021 0.000102 0.000081 -0.000131 -0.000070 0.000055 2 C 0.000023 -0.000031 -0.000590 0.000615 -0.000245 -0.000156 3 H 0.000083 -0.000194 -0.000649 -0.000827 -0.000019 0.000191 4 H 0.000001 -0.000013 -0.000307 0.000233 0.000053 0.000091 5 C 0.000831 -0.002275 -0.009592 -0.000814 0.003785 -0.005955 6 C -0.004619 0.000150 0.010605 0.005420 0.000948 -0.001912 7 H 0.002836 -0.005302 -0.001961 -0.000009 0.001282 -0.000650 8 H -0.006395 0.005179 0.003543 0.000239 -0.004035 0.001334 9 C -0.016521 0.008140 -0.002867 -0.002232 0.001168 0.000405 10 H 0.008090 -0.009933 -0.002590 -0.000564 0.001711 -0.000417 11 H 0.002349 -0.002215 -0.001661 -0.000363 0.000354 -0.000264 12 C 0.017582 0.008863 -0.002259 -0.001550 0.000231 0.000006 13 H 0.008956 -0.004947 -0.000143 -0.000017 0.000033 0.000026 14 H -0.004947 0.001247 0.000571 0.000218 -0.000039 0.000013 15 C -0.000143 0.000571 0.006599 0.001480 -0.004662 0.005047 16 H -0.000017 0.000218 0.001480 -0.001812 -0.001712 0.002480 17 H 0.000033 -0.000039 -0.004662 -0.001712 0.003308 -0.001752 18 H 0.000026 0.000013 0.005047 0.002480 -0.001752 0.001231 19 O -0.000076 0.000202 0.000202 -0.000296 -0.000499 0.000611 20 H -0.000004 -0.000028 -0.000591 -0.000060 0.000234 -0.000365 21 O -0.006533 0.006816 -0.000621 -0.000604 0.000011 0.000029 22 O 0.003029 -0.011270 0.000166 0.000248 -0.000005 -0.000027 19 20 21 22 1 H -0.000014 -0.000022 -0.000037 -0.000048 2 C -0.000258 0.000529 -0.000410 0.000425 3 H -0.000257 0.000046 0.000101 -0.000352 4 H 0.000034 0.000070 -0.000019 0.000000 5 C -0.001890 0.001568 0.002323 -0.001223 6 C 0.004437 -0.001839 -0.001631 0.000821 7 H -0.000950 0.000667 0.000152 -0.000123 8 H 0.001582 -0.000766 -0.000718 0.000401 9 C -0.001262 0.000402 -0.017888 0.011486 10 H -0.000268 0.000099 0.029993 -0.013606 11 H -0.000192 0.000051 -0.000537 0.002252 12 C -0.000818 0.000082 -0.020933 0.015868 13 H -0.000076 -0.000004 -0.006533 0.003029 14 H 0.000202 -0.000028 0.006816 -0.011270 15 C 0.000202 -0.000591 -0.000621 0.000166 16 H -0.000296 -0.000060 -0.000604 0.000248 17 H -0.000499 0.000234 0.000011 -0.000005 18 H 0.000611 -0.000365 0.000029 -0.000027 19 O 0.000140 -0.000284 -0.000075 0.000005 20 H -0.000284 0.000175 0.000016 -0.000001 21 O -0.000075 0.000016 0.457170 -0.157107 22 O 0.000005 -0.000001 -0.157107 0.852255 Mulliken charges and spin densities: 1 2 1 H 0.239278 -0.000164 2 C -1.404974 -0.000327 3 H 0.367641 -0.000011 4 H 0.246194 0.000018 5 C 1.922738 0.000440 6 C -0.452822 0.001857 7 H 0.275531 0.001860 8 H 0.292253 -0.001644 9 C -0.321896 0.011319 10 H 0.180399 0.008145 11 H 0.251993 0.000806 12 C -0.245095 -0.014707 13 H 0.233217 0.004564 14 H 0.311890 -0.004746 15 C -1.430037 -0.000200 16 H 0.353872 -0.000055 17 H 0.242487 0.000081 18 H 0.243211 0.000019 19 O -0.874817 0.000073 20 H 0.132649 -0.000022 21 O -0.217582 0.289500 22 O -0.346129 0.703195 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.551862 -0.000485 5 C 1.922738 0.000440 6 C 0.114962 0.002074 9 C 0.110496 0.020270 12 C 0.300012 -0.014889 15 C -0.590466 -0.000156 19 O -0.742168 0.000051 21 O -0.217582 0.289500 22 O -0.346129 0.703195 APT charges: 1 1 H -0.005070 2 C -0.026411 3 H 0.004034 4 H -0.022345 5 C 0.527378 6 C 0.061588 7 H -0.023371 8 H -0.024112 9 C 0.016190 10 H -0.011573 11 H -0.001529 12 C 0.417113 13 H -0.011305 14 H -0.016989 15 C -0.025564 16 H 0.000539 17 H -0.006071 18 H -0.022485 19 O -0.643393 20 H 0.229800 21 O -0.307125 22 O -0.109300 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.049792 5 C 0.527378 6 C 0.014106 9 C 0.003088 12 C 0.388819 15 C -0.053580 19 O -0.413593 21 O -0.307125 22 O -0.109300 Electronic spatial extent (au): = 1849.4894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6834 Y= -0.3579 Z= 0.5166 Tot= 2.7560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0143 YY= -56.7718 ZZ= -56.7730 XY= -8.0163 XZ= -4.5639 YZ= -0.8199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8280 YY= 2.4145 ZZ= 2.4134 XY= -8.0163 XZ= -4.5639 YZ= -0.8199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -64.4574 YYY= -3.5671 ZZZ= -2.2783 XYY= 7.9648 XXY= -4.7292 XXZ= -1.8358 XZZ= 10.2655 YZZ= 1.1653 YYZ= 1.3790 XYZ= 4.8368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1781.8370 YYYY= -293.2555 ZZZZ= -249.9895 XXXY= -56.9247 XXXZ= -17.5950 YYYX= 4.1272 YYYZ= -1.0771 ZZZX= 5.4755 ZZZY= -0.3583 XXYY= -359.7302 XXZZ= -342.9513 YYZZ= -92.7346 XXYZ= -3.3710 YYXZ= -0.0015 ZZXY= 0.3176 N-N= 4.803840840262D+02 E-N=-2.040758261233D+03 KE= 4.593152360285D+02 Exact polarizability: 102.115 3.237 86.446 -0.803 -0.893 80.107 Approx polarizability: 94.803 4.067 97.196 0.427 -1.071 89.025 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00302 0.00108 0.00101 2 C(13) -0.00001 -0.01045 -0.00373 -0.00349 3 H(1) 0.00001 0.03643 0.01300 0.01215 4 H(1) 0.00000 -0.02002 -0.00714 -0.00668 5 C(13) 0.00068 0.76546 0.27314 0.25533 6 C(13) -0.00088 -0.98444 -0.35127 -0.32837 7 H(1) 0.00001 0.03648 0.01302 0.01217 8 H(1) 0.00013 0.59391 0.21192 0.19811 9 C(13) 0.00632 7.11007 2.53705 2.37167 10 H(1) -0.00021 -0.92487 -0.33002 -0.30850 11 H(1) -0.00012 -0.54204 -0.19341 -0.18081 12 C(13) -0.01105 -12.41980 -4.43169 -4.14280 13 H(1) 0.00027 1.19625 0.42685 0.39903 14 H(1) 0.00328 14.68154 5.23874 4.89723 15 C(13) -0.00002 -0.01783 -0.00636 -0.00595 16 H(1) 0.00000 0.00151 0.00054 0.00050 17 H(1) 0.00000 0.00613 0.00219 0.00204 18 H(1) 0.00000 -0.01650 -0.00589 -0.00550 19 O(17) 0.00019 -0.11453 -0.04087 -0.03820 20 H(1) 0.00002 0.10242 0.03654 0.03416 21 O(17) 0.04071 -24.67774 -8.80563 -8.23161 22 O(17) 0.03951 -23.94920 -8.54567 -7.98859 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001457 -0.000763 -0.000694 2 Atom 0.001785 -0.000821 -0.000964 3 Atom 0.002190 -0.000806 -0.001384 4 Atom 0.001038 -0.000459 -0.000578 5 Atom 0.002510 -0.001216 -0.001294 6 Atom 0.003730 -0.002018 -0.001712 7 Atom 0.002491 -0.001645 -0.000846 8 Atom 0.002052 -0.000466 -0.001586 9 Atom 0.018991 -0.001556 -0.017435 10 Atom 0.006515 -0.005200 -0.001315 11 Atom 0.013375 -0.004803 -0.008571 12 Atom 0.010548 -0.001192 -0.009356 13 Atom 0.000222 0.006547 -0.006769 14 Atom 0.000604 -0.002975 0.002371 15 Atom 0.001468 -0.000784 -0.000684 16 Atom 0.001628 -0.001076 -0.000552 17 Atom 0.001099 -0.000541 -0.000558 18 Atom 0.000905 -0.000499 -0.000406 19 Atom 0.001452 -0.000681 -0.000771 20 Atom 0.000814 -0.000396 -0.000418 21 Atom -0.010692 -0.457447 0.468139 22 Atom -0.014731 -0.813557 0.828288 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000548 0.000733 -0.000197 2 Atom -0.000506 0.000305 -0.000021 3 Atom -0.001234 -0.000076 0.000027 4 Atom -0.000376 0.000056 -0.000012 5 Atom -0.000129 -0.000242 0.000144 6 Atom 0.001401 0.001617 0.000158 7 Atom 0.001026 0.001899 0.000502 8 Atom 0.002035 0.000464 0.000331 9 Atom -0.015468 -0.003431 0.002849 10 Atom 0.002066 -0.005723 -0.000857 11 Atom -0.001990 0.000485 -0.000886 12 Atom 0.010354 0.008862 0.003841 13 Atom 0.011345 0.001860 0.003656 14 Atom 0.007676 0.011917 0.007418 15 Atom 0.000276 -0.000598 -0.000062 16 Atom 0.000059 -0.001205 -0.000020 17 Atom 0.000577 -0.000560 -0.000187 18 Atom 0.000063 -0.000372 -0.000015 19 Atom 0.000480 0.000271 0.000018 20 Atom 0.000122 0.000115 0.000021 21 Atom -0.532746 -0.984340 0.727503 22 Atom -1.037174 -1.847639 1.291417 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.500 -0.178 -0.167 -0.1394 0.5188 0.8434 1 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.3360 0.8260 -0.4526 Bcc 0.0018 0.968 0.345 0.323 0.9315 -0.2203 0.2895 Baa -0.0010 -0.135 -0.048 -0.045 -0.1613 -0.3299 0.9301 2 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 0.1344 0.9263 0.3519 Bcc 0.0019 0.257 0.092 0.086 0.9777 -0.1818 0.1050 Baa -0.0014 -0.739 -0.264 -0.247 0.0193 -0.0057 0.9998 3 H(1) Bbb -0.0012 -0.666 -0.238 -0.222 0.3377 0.9412 -0.0012 Bcc 0.0026 1.405 0.501 0.469 0.9410 -0.3377 -0.0201 Baa -0.0006 -0.310 -0.110 -0.103 -0.0444 -0.0411 0.9982 4 H(1) Bbb -0.0005 -0.293 -0.104 -0.098 0.2285 0.9722 0.0502 Bcc 0.0011 0.602 0.215 0.201 0.9725 -0.2303 0.0337 Baa -0.0014 -0.189 -0.067 -0.063 0.0307 -0.5876 0.8086 5 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.0676 0.8083 0.5848 Bcc 0.0025 0.340 0.121 0.113 0.9972 -0.0367 -0.0645 Baa -0.0025 -0.331 -0.118 -0.110 -0.3136 0.8044 0.5046 6 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 -0.0970 -0.5558 0.8256 Bcc 0.0045 0.600 0.214 0.200 0.9446 0.2100 0.2523 Baa -0.0019 -1.013 -0.362 -0.338 -0.1203 0.9627 -0.2423 7 H(1) Bbb -0.0017 -0.907 -0.324 -0.303 -0.4406 0.1669 0.8820 Bcc 0.0036 1.921 0.685 0.641 0.8896 0.2128 0.4041 Baa -0.0017 -0.904 -0.322 -0.301 0.1860 -0.5310 0.8267 8 H(1) Bbb -0.0016 -0.831 -0.297 -0.277 -0.4625 0.6950 0.5505 Bcc 0.0033 1.735 0.619 0.579 0.8669 0.4847 0.1163 Baa -0.0180 -2.409 -0.860 -0.804 0.0329 -0.1409 0.9895 9 C(13) Bbb -0.0098 -1.309 -0.467 -0.437 0.4810 0.8700 0.1079 Bcc 0.0277 3.718 1.327 1.240 0.8761 -0.4724 -0.0964 Baa -0.0056 -2.968 -1.059 -0.990 -0.2039 0.9759 -0.0779 10 H(1) Bbb -0.0043 -2.295 -0.819 -0.765 0.4372 0.1619 0.8847 Bcc 0.0099 5.263 1.878 1.756 0.8760 0.1463 -0.4597 Baa -0.0088 -4.679 -1.670 -1.561 -0.0019 0.2170 0.9762 11 H(1) Bbb -0.0048 -2.580 -0.921 -0.861 0.1118 0.9701 -0.2155 Bcc 0.0136 7.259 2.590 2.421 0.9937 -0.1087 0.0261 Baa -0.0127 -1.708 -0.610 -0.570 -0.3610 0.0135 0.9325 12 C(13) Bbb -0.0070 -0.941 -0.336 -0.314 -0.4308 0.8844 -0.1796 Bcc 0.0197 2.650 0.946 0.884 0.8271 0.4665 0.3134 Baa -0.0088 -4.690 -1.674 -1.564 0.6487 -0.5934 0.4765 13 H(1) Bbb -0.0071 -3.784 -1.350 -1.262 -0.4793 0.1678 0.8615 Bcc 0.0159 8.474 3.024 2.827 0.5912 0.7872 0.1756 Baa -0.0106 -5.644 -2.014 -1.883 0.7750 -0.1962 -0.6008 14 H(1) Bbb -0.0081 -4.325 -1.543 -1.443 -0.1375 0.8754 -0.4634 Bcc 0.0187 9.970 3.557 3.325 0.6169 0.4417 0.6514 Baa -0.0008 -0.113 -0.040 -0.038 0.2732 -0.3310 0.9032 15 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.0215 0.9366 0.3497 Bcc 0.0017 0.222 0.079 0.074 0.9617 0.1150 -0.2487 Baa -0.0011 -0.581 -0.207 -0.194 0.3772 -0.4102 0.8304 16 H(1) Bbb -0.0011 -0.574 -0.205 -0.191 0.1506 0.9118 0.3820 Bcc 0.0022 1.155 0.412 0.385 0.9138 0.0190 -0.4057 Baa -0.0007 -0.394 -0.140 -0.131 0.0482 0.6122 0.7892 17 H(1) Bbb -0.0007 -0.383 -0.137 -0.128 -0.4018 0.7353 -0.5458 Bcc 0.0015 0.776 0.277 0.259 0.9144 0.2908 -0.2814 Baa -0.0005 -0.270 -0.096 -0.090 0.2453 -0.4624 0.8520 18 H(1) Bbb -0.0005 -0.267 -0.095 -0.089 0.0811 0.8856 0.4573 Bcc 0.0010 0.537 0.192 0.179 0.9660 0.0430 -0.2548 Baa -0.0008 0.060 0.022 0.020 -0.2168 0.5954 0.7736 19 O(17) Bbb -0.0008 0.054 0.019 0.018 -0.0924 0.7764 -0.6234 Bcc 0.0016 -0.115 -0.041 -0.038 0.9718 0.2066 0.1133 Baa -0.0004 -0.231 -0.082 -0.077 -0.0502 -0.3668 0.9290 20 H(1) Bbb -0.0004 -0.216 -0.077 -0.072 -0.1263 0.9250 0.3584 Bcc 0.0008 0.447 0.159 0.149 0.9907 0.0993 0.0927 Baa -0.8573 62.031 22.134 20.691 -0.0560 0.8571 -0.5121 21 O(17) Bbb -0.7735 55.969 19.971 18.669 0.8243 0.3291 0.4607 Bcc 1.6308 -118.000 -42.105 -39.361 -0.5634 0.3963 0.7250 Baa -1.5302 110.726 39.510 36.934 0.3411 0.9110 -0.2316 22 O(17) Bbb -1.4877 107.649 38.412 35.908 0.7454 -0.1121 0.6571 Bcc 3.0179 -218.375 -77.922 -72.842 -0.5727 0.3968 0.7173 --------------------------------------------------------------------------------- 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 --- -15.5048 -2.5722 -0.0008 -0.0005 0.0007 3.8760 Low frequencies --- 30.1098 65.4050 104.0172 Diagonal vibrational polarizability: 20.7911129 42.2158843 121.4979388 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 -- 29.7020 65.3994 104.0021 Red. masses -- 3.5225 4.2674 3.0248 Frc consts -- 0.0018 0.0108 0.0193 IR Inten -- 3.8451 1.5928 2.3770 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.11 0.17 -0.34 0.02 -0.02 -0.01 -0.02 -0.02 2 6 0.03 0.02 0.13 -0.21 0.00 0.00 -0.06 -0.01 -0.02 3 1 -0.03 -0.03 0.26 -0.20 0.06 -0.08 -0.10 0.02 0.00 4 1 0.01 0.00 0.06 -0.22 -0.09 0.11 -0.08 -0.02 -0.08 5 6 -0.01 -0.01 0.01 -0.04 0.00 -0.01 -0.04 0.00 0.01 6 6 0.01 0.01 0.04 0.00 0.13 -0.10 0.00 0.02 0.09 7 1 0.00 -0.04 0.03 -0.06 0.16 -0.10 0.09 0.10 0.11 8 1 0.05 0.01 0.09 0.09 0.12 -0.12 -0.03 0.01 0.00 9 6 0.00 0.09 -0.01 -0.01 0.20 -0.14 -0.02 -0.07 0.21 10 1 -0.05 0.30 0.02 -0.04 0.33 -0.12 0.02 -0.36 0.17 11 1 0.05 0.05 -0.22 0.02 0.18 -0.26 -0.08 -0.02 0.49 12 6 0.00 -0.07 0.18 -0.02 0.07 0.00 -0.02 0.13 -0.04 13 1 -0.02 -0.02 0.45 -0.16 0.07 0.02 0.03 0.08 -0.31 14 1 0.01 -0.34 0.14 0.11 0.03 0.01 -0.11 0.40 -0.01 15 6 -0.10 -0.13 -0.03 0.09 -0.03 0.01 -0.13 0.02 -0.01 16 1 -0.10 -0.23 0.06 0.04 0.07 -0.03 -0.17 0.04 0.03 17 1 -0.17 -0.16 -0.13 0.25 -0.03 0.01 -0.13 0.02 0.01 18 1 -0.09 -0.10 -0.04 0.05 -0.17 0.06 -0.15 0.01 -0.08 19 8 0.03 0.07 -0.11 -0.02 -0.10 0.06 0.03 -0.04 -0.05 20 1 0.02 0.02 -0.09 -0.04 -0.19 0.11 0.01 -0.03 -0.15 21 8 -0.01 0.08 0.07 -0.04 -0.06 0.12 0.02 0.01 -0.03 22 8 0.04 -0.04 -0.26 0.23 -0.16 0.03 0.20 -0.06 -0.10 4 5 6 A A A Frequencies -- 119.9436 149.0676 245.8306 Red. masses -- 2.1526 4.8483 1.1194 Frc consts -- 0.0182 0.0635 0.0399 IR Inten -- 0.3881 0.6057 2.1781 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 -0.03 0.05 -0.17 0.05 0.01 -0.44 -0.08 -0.08 2 6 0.07 -0.03 0.01 -0.16 0.03 0.01 0.03 -0.01 0.01 3 1 -0.07 -0.03 0.18 -0.22 0.11 0.01 0.37 -0.10 -0.35 4 1 0.01 -0.03 -0.22 -0.20 -0.07 0.00 0.19 0.13 0.45 5 6 -0.02 -0.03 0.04 0.00 0.04 0.01 -0.01 -0.01 0.01 6 6 -0.02 -0.09 0.12 0.08 0.16 0.09 -0.01 -0.03 0.03 7 1 -0.10 -0.33 0.08 0.11 0.19 0.09 -0.02 -0.10 0.02 8 1 0.04 -0.05 0.36 0.11 0.15 0.05 0.00 -0.02 0.10 9 6 0.02 0.12 -0.10 0.08 0.14 0.10 0.01 0.02 -0.02 10 1 0.13 0.32 -0.07 0.07 0.21 0.11 0.03 0.08 -0.01 11 1 -0.06 0.09 -0.31 0.18 0.12 0.01 0.00 0.01 -0.08 12 6 -0.01 0.07 -0.09 -0.05 -0.08 0.08 0.01 0.01 -0.01 13 1 -0.07 0.07 -0.12 -0.16 -0.05 0.24 0.01 0.01 0.01 14 1 0.02 0.09 -0.09 -0.20 -0.28 0.02 0.01 -0.01 -0.01 15 6 -0.12 0.00 0.02 -0.08 0.02 -0.01 -0.05 -0.01 0.00 16 1 -0.04 -0.15 0.06 -0.19 0.12 0.04 -0.21 0.17 0.02 17 1 -0.34 -0.01 0.00 0.05 0.03 0.01 0.16 0.01 0.06 18 1 -0.06 0.19 -0.01 -0.15 -0.11 -0.08 -0.15 -0.22 -0.08 19 8 0.00 0.00 -0.02 0.15 -0.09 -0.06 -0.01 0.02 -0.02 20 1 -0.01 -0.05 0.01 0.09 -0.19 -0.16 0.01 0.14 -0.14 21 8 0.01 -0.04 -0.05 0.14 -0.17 -0.22 0.02 0.00 -0.01 22 8 0.06 0.00 0.08 -0.16 0.00 0.06 0.02 0.01 0.01 7 8 9 A A A Frequencies -- 266.1357 273.2583 289.1666 Red. masses -- 1.3683 1.0664 2.1035 Frc consts -- 0.0571 0.0469 0.1036 IR Inten -- 3.2863 96.6062 0.8437 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.02 0.06 0.02 0.00 0.01 -0.12 -0.12 -0.11 2 6 0.08 -0.01 0.01 -0.03 -0.01 0.00 0.10 -0.03 -0.05 3 1 -0.06 -0.01 0.19 -0.09 0.01 0.05 0.29 -0.07 -0.26 4 1 0.02 -0.02 -0.20 -0.06 -0.04 -0.04 0.20 0.10 0.15 5 6 0.03 -0.01 0.00 -0.01 -0.01 0.01 0.04 -0.02 -0.01 6 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.04 0.03 0.03 7 1 0.01 -0.04 0.01 -0.01 0.02 -0.01 0.08 0.04 0.03 8 1 0.02 -0.01 0.05 0.00 0.00 -0.02 0.10 0.03 0.03 9 6 -0.04 0.04 0.01 0.01 0.00 -0.01 -0.05 0.11 0.08 10 1 -0.03 0.04 0.01 0.01 0.01 -0.01 -0.04 0.08 0.07 11 1 -0.06 0.04 -0.01 0.01 0.00 -0.02 -0.06 0.11 0.09 12 6 -0.07 0.04 -0.02 0.01 -0.01 0.00 -0.13 0.08 0.02 13 1 -0.10 0.03 -0.07 0.01 0.00 0.02 -0.20 0.07 -0.05 14 1 -0.06 0.09 -0.01 0.02 -0.02 0.00 -0.16 0.14 0.02 15 6 0.05 0.00 0.01 0.01 0.00 0.02 0.10 -0.06 -0.01 16 1 -0.22 0.39 -0.01 0.08 -0.08 0.01 0.33 -0.38 -0.01 17 1 0.53 0.04 0.13 -0.08 -0.01 -0.01 -0.23 -0.11 -0.15 18 1 -0.13 -0.44 -0.08 0.05 0.08 0.04 0.25 0.23 0.14 19 8 0.05 -0.01 -0.01 -0.01 -0.03 0.03 0.05 -0.02 0.00 20 1 0.05 0.10 -0.16 0.09 0.66 -0.71 0.05 0.02 -0.07 21 8 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.10 -0.03 -0.01 22 8 -0.03 -0.03 -0.01 0.01 0.00 0.00 -0.05 -0.04 -0.02 10 11 12 A A A Frequencies -- 306.9309 348.4956 382.6954 Red. masses -- 3.9634 2.3949 2.4794 Frc consts -- 0.2200 0.1714 0.2139 IR Inten -- 1.3726 2.0816 2.6827 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.15 0.11 0.27 -0.05 0.02 -0.01 0.25 0.20 2 6 -0.05 0.05 0.13 0.16 -0.03 0.01 0.03 -0.02 0.16 3 1 0.04 0.02 0.04 0.24 -0.17 0.05 0.09 -0.22 0.28 4 1 -0.02 -0.01 0.36 0.23 0.16 -0.05 0.07 -0.03 0.34 5 6 0.05 0.03 0.04 -0.01 -0.03 0.03 -0.02 -0.07 -0.08 6 6 0.03 0.02 0.02 0.01 0.12 -0.13 -0.03 -0.07 -0.07 7 1 -0.06 0.00 0.01 -0.03 0.43 -0.09 0.01 -0.06 -0.06 8 1 -0.03 0.02 0.03 0.09 0.07 -0.43 0.00 -0.07 -0.07 9 6 0.06 -0.07 -0.10 0.00 0.03 -0.03 -0.09 0.01 0.02 10 1 0.15 -0.10 -0.10 -0.08 -0.04 -0.04 -0.17 0.03 0.02 11 1 0.10 -0.07 -0.07 0.07 0.03 0.04 -0.15 0.01 0.00 12 6 0.03 -0.04 -0.15 0.00 0.00 0.00 -0.06 0.03 0.08 13 1 0.05 -0.07 -0.28 -0.02 0.01 0.03 -0.05 0.05 0.16 14 1 0.17 0.12 -0.10 0.01 -0.04 0.00 -0.13 -0.07 0.05 15 6 -0.06 0.14 0.04 -0.16 0.01 0.01 0.06 0.16 -0.03 16 1 -0.01 0.07 0.04 -0.27 0.02 0.13 0.17 0.23 -0.22 17 1 -0.25 0.15 0.13 -0.24 0.02 0.03 -0.03 0.21 0.23 18 1 -0.02 0.33 -0.05 -0.21 0.03 -0.19 0.14 0.35 -0.02 19 8 0.23 -0.09 -0.06 -0.02 -0.11 0.12 -0.02 -0.08 -0.08 20 1 0.14 -0.21 -0.20 0.00 -0.02 0.02 -0.03 -0.10 -0.09 21 8 -0.17 0.03 0.13 0.00 0.00 0.00 0.05 -0.01 -0.07 22 8 -0.10 -0.05 -0.05 0.00 0.00 0.00 0.06 0.02 0.03 13 14 15 A A A Frequencies -- 475.2808 476.0728 510.8586 Red. masses -- 2.8618 3.5194 2.4587 Frc consts -- 0.3809 0.4700 0.3781 IR Inten -- 9.4716 21.1982 0.0960 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.45 -0.08 -0.04 -0.01 0.07 -0.22 0.00 -0.02 2 6 -0.01 -0.17 -0.04 -0.03 -0.14 0.05 -0.06 -0.04 0.01 3 1 -0.03 0.00 -0.18 -0.07 -0.15 0.12 -0.21 0.22 -0.05 4 1 -0.03 -0.15 -0.18 -0.06 -0.23 0.09 -0.17 -0.36 0.07 5 6 -0.02 -0.09 0.13 0.01 -0.12 -0.06 0.19 -0.02 0.00 6 6 -0.02 0.04 -0.05 0.15 0.02 0.01 0.08 -0.12 -0.10 7 1 -0.13 0.35 -0.02 0.23 0.06 0.02 0.08 -0.10 -0.10 8 1 0.07 -0.01 -0.34 0.31 0.00 -0.02 0.07 -0.11 -0.09 9 6 -0.02 0.00 -0.03 0.14 0.10 0.06 -0.07 -0.01 -0.01 10 1 -0.05 -0.01 -0.04 0.19 0.06 0.06 -0.18 0.00 -0.01 11 1 -0.01 0.00 -0.02 0.15 0.11 0.09 -0.18 0.00 -0.03 12 6 -0.02 -0.01 0.01 0.09 0.07 -0.03 -0.06 0.04 0.05 13 1 -0.01 0.00 0.09 -0.04 0.02 -0.28 -0.08 0.05 0.07 14 1 -0.02 -0.10 -0.01 0.16 0.32 0.02 -0.11 0.00 0.03 15 6 0.00 0.03 0.20 -0.01 0.06 -0.05 -0.05 0.01 -0.04 16 1 0.07 0.11 0.05 -0.02 0.19 -0.15 -0.25 -0.01 0.19 17 1 -0.02 0.07 0.41 -0.04 0.12 0.19 -0.22 0.01 -0.02 18 1 0.04 0.14 0.22 -0.01 0.15 -0.15 -0.13 0.06 -0.39 19 8 0.05 0.14 -0.15 -0.18 0.07 -0.02 0.08 0.11 0.11 20 1 0.01 -0.04 -0.02 -0.08 0.21 0.18 0.15 0.21 0.21 21 8 -0.01 0.01 -0.02 0.02 -0.06 0.09 -0.02 -0.01 -0.04 22 8 0.03 0.01 0.02 -0.14 -0.07 -0.07 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 582.3692 764.6292 773.3210 Red. masses -- 3.6251 1.1182 3.6339 Frc consts -- 0.7244 0.3852 1.2804 IR Inten -- 3.7799 1.8277 1.8306 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 -0.03 0.01 -0.02 0.00 -0.04 0.35 -0.06 2 6 0.01 0.06 -0.02 0.00 -0.01 0.00 0.00 0.25 -0.06 3 1 0.03 0.08 -0.07 0.01 -0.02 0.00 -0.03 0.29 -0.06 4 1 0.02 0.11 -0.04 0.01 0.02 0.00 -0.01 0.22 -0.03 5 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.02 -0.04 -0.03 6 6 -0.10 -0.07 -0.09 0.01 0.03 -0.04 0.18 -0.14 -0.09 7 1 -0.21 -0.10 -0.10 -0.11 -0.34 -0.10 0.31 -0.04 -0.07 8 1 -0.16 -0.05 -0.04 0.10 0.08 0.34 0.26 -0.17 -0.19 9 6 -0.12 0.01 -0.05 0.01 0.05 -0.05 0.06 0.00 0.03 10 1 -0.29 0.02 -0.06 -0.08 -0.50 -0.13 0.04 0.09 0.04 11 1 -0.29 0.03 -0.04 0.02 0.13 0.51 -0.03 -0.01 -0.09 12 6 0.09 0.16 0.09 0.01 0.03 -0.01 0.00 0.03 0.02 13 1 -0.03 0.09 -0.31 -0.13 0.08 0.25 -0.01 0.03 0.05 14 1 0.22 0.52 0.16 0.12 -0.26 -0.04 -0.09 -0.01 0.00 15 6 -0.01 -0.01 0.08 -0.01 -0.01 0.03 -0.04 -0.05 0.24 16 1 0.00 -0.06 0.10 -0.02 0.00 0.05 -0.06 -0.04 0.26 17 1 0.00 -0.03 0.01 -0.02 0.00 0.05 -0.08 -0.03 0.32 18 1 0.00 -0.03 0.12 -0.01 0.00 0.01 -0.04 -0.02 0.22 19 8 0.07 -0.02 -0.01 -0.01 0.00 -0.01 -0.10 -0.07 -0.08 20 1 0.01 -0.11 -0.11 0.00 0.00 -0.01 -0.08 -0.04 -0.05 21 8 0.22 -0.10 0.09 0.00 -0.01 0.00 -0.06 0.00 -0.03 22 8 -0.14 -0.06 -0.08 -0.01 -0.01 0.00 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 866.9071 929.3429 937.7087 Red. masses -- 1.4051 2.0482 1.9342 Frc consts -- 0.6222 1.0423 1.0020 IR Inten -- 0.7614 0.3442 2.1327 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.01 -0.01 -0.09 -0.23 -0.03 -0.12 0.38 -0.02 2 6 0.01 0.04 0.00 0.05 0.12 0.05 0.06 -0.05 -0.06 3 1 -0.03 0.14 -0.04 -0.06 0.54 -0.23 -0.11 -0.04 0.14 4 1 -0.01 -0.02 0.00 -0.06 -0.04 -0.15 -0.02 -0.41 0.23 5 6 -0.01 -0.02 0.03 0.07 -0.08 0.07 0.10 0.04 -0.05 6 6 -0.02 -0.08 0.08 -0.03 0.03 0.04 -0.05 0.03 0.06 7 1 -0.01 0.37 0.13 -0.13 0.04 0.04 0.00 0.17 0.09 8 1 -0.01 -0.15 -0.37 0.09 0.02 0.05 -0.09 0.01 -0.08 9 6 0.00 0.01 -0.02 -0.04 0.03 -0.01 -0.04 0.02 0.00 10 1 0.29 -0.12 -0.02 -0.03 -0.06 -0.02 0.12 -0.04 0.00 11 1 -0.34 0.06 0.09 0.05 0.03 0.07 -0.11 0.03 0.04 12 6 0.05 0.09 -0.03 -0.09 -0.09 -0.06 -0.06 -0.04 -0.08 13 1 -0.14 0.16 0.36 -0.12 -0.10 -0.14 -0.17 -0.03 0.01 14 1 0.20 -0.35 -0.09 -0.01 0.04 -0.03 0.08 -0.12 -0.07 15 6 -0.01 0.00 -0.07 0.03 -0.07 -0.07 0.04 0.05 0.09 16 1 0.07 0.03 -0.18 -0.02 0.18 -0.22 -0.13 -0.17 0.48 17 1 0.07 0.01 -0.06 -0.11 0.02 0.38 -0.04 -0.03 -0.26 18 1 0.02 -0.01 0.04 0.07 0.21 -0.32 -0.07 -0.14 -0.06 19 8 0.01 0.00 0.01 -0.05 -0.05 -0.03 -0.06 -0.04 -0.06 20 1 0.00 -0.01 -0.01 0.00 0.05 0.02 -0.01 0.02 0.04 21 8 -0.01 -0.02 0.00 0.08 0.01 0.06 0.08 0.01 0.06 22 8 -0.02 -0.03 0.00 0.01 0.04 -0.01 0.00 0.02 -0.01 22 23 24 A A A Frequencies -- 958.9880 1002.3773 1009.8424 Red. masses -- 2.9353 1.8501 1.3576 Frc consts -- 1.5905 1.0952 0.8157 IR Inten -- 46.4865 2.2244 1.2817 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.29 0.00 0.05 0.37 -0.02 0.18 -0.32 0.05 2 6 0.06 -0.01 0.07 -0.03 0.03 -0.08 -0.09 -0.02 0.05 3 1 -0.06 0.33 -0.14 0.03 -0.24 0.12 0.16 -0.24 -0.05 4 1 -0.05 -0.20 -0.07 0.05 0.11 0.09 0.05 0.45 -0.17 5 6 0.11 0.06 0.07 0.01 -0.08 -0.10 0.00 0.04 0.01 6 6 -0.06 0.07 0.02 -0.09 0.07 0.04 0.03 -0.03 -0.02 7 1 -0.15 -0.03 0.00 0.04 0.02 0.05 0.24 -0.04 -0.01 8 1 -0.23 0.10 0.12 -0.18 0.08 0.06 -0.18 -0.01 -0.03 9 6 0.01 -0.04 0.00 -0.06 0.00 0.03 0.01 -0.02 0.02 10 1 -0.09 0.09 0.01 0.04 0.09 0.05 0.18 0.05 0.04 11 1 0.02 -0.05 -0.07 -0.08 0.00 -0.03 -0.15 -0.01 -0.07 12 6 0.17 0.10 0.11 0.09 0.01 -0.02 -0.05 0.02 -0.05 13 1 0.33 0.10 0.11 0.16 0.03 0.08 -0.17 0.04 0.10 14 1 0.03 0.04 0.07 0.12 -0.10 -0.03 0.03 -0.13 -0.06 15 6 0.09 0.02 -0.01 0.04 -0.11 0.05 0.08 0.01 0.01 16 1 -0.15 -0.03 0.31 -0.10 0.14 0.00 -0.16 -0.01 0.30 17 1 -0.12 0.00 -0.10 -0.20 -0.01 0.54 -0.16 -0.01 -0.01 18 1 -0.01 0.03 -0.38 0.05 0.20 -0.31 -0.01 0.04 -0.39 19 8 -0.11 -0.08 -0.09 0.05 0.03 0.03 -0.01 0.00 -0.02 20 1 -0.09 -0.05 -0.06 0.13 0.16 0.16 -0.04 -0.06 -0.05 21 8 -0.12 -0.02 -0.10 -0.03 -0.01 -0.02 0.03 0.00 0.03 22 8 -0.01 -0.05 0.02 -0.01 -0.02 0.00 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1069.4515 1076.5314 1088.0008 Red. masses -- 2.6728 2.9316 1.5759 Frc consts -- 1.8011 2.0017 1.0991 IR Inten -- 15.2286 13.2917 4.0980 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.05 0.02 0.06 0.25 -0.01 0.07 0.18 0.00 2 6 -0.04 0.00 0.01 -0.04 0.01 -0.06 -0.06 0.04 -0.04 3 1 0.06 -0.11 0.00 0.02 -0.23 0.10 0.04 -0.18 0.06 4 1 0.04 0.21 -0.04 0.04 0.11 0.08 0.04 0.24 0.02 5 6 0.04 0.00 0.02 0.05 -0.02 0.03 -0.02 -0.08 0.07 6 6 0.20 0.11 0.15 0.01 0.04 0.08 -0.03 -0.08 0.05 7 1 0.29 0.13 0.16 -0.32 0.12 0.07 -0.38 0.18 0.06 8 1 0.36 0.09 0.12 -0.11 0.03 -0.04 0.41 -0.15 -0.16 9 6 -0.21 -0.09 -0.13 0.17 -0.15 -0.17 -0.01 0.08 -0.01 10 1 -0.41 -0.10 -0.14 0.21 -0.23 -0.18 -0.21 -0.11 -0.05 11 1 -0.37 -0.08 -0.11 0.22 -0.15 -0.08 0.17 0.09 0.19 12 6 0.03 -0.01 0.00 -0.17 0.14 0.15 0.04 -0.06 0.03 13 1 0.14 -0.02 -0.03 -0.30 0.13 0.05 0.13 -0.10 -0.16 14 1 0.13 -0.02 0.01 -0.21 0.23 0.17 -0.01 0.13 0.05 15 6 -0.02 0.02 -0.01 0.01 -0.03 -0.01 0.08 0.04 -0.03 16 1 0.05 -0.03 -0.04 -0.01 0.05 -0.06 -0.09 -0.06 0.24 17 1 0.07 0.01 -0.09 -0.03 0.00 0.13 -0.07 -0.01 -0.23 18 1 0.00 -0.03 0.14 0.02 0.06 -0.10 -0.03 -0.05 -0.28 19 8 -0.04 -0.02 -0.03 -0.02 -0.01 -0.03 0.01 0.02 -0.01 20 1 0.08 0.16 0.16 0.10 0.16 0.17 -0.02 -0.04 -0.03 21 8 0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.03 0.00 -0.02 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1157.8780 1206.6595 1212.8452 Red. masses -- 1.5266 2.0242 2.2139 Frc consts -- 1.2059 1.7365 1.9187 IR Inten -- 84.4411 3.4081 8.5172 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.10 0.04 0.00 0.15 -0.01 0.09 0.26 -0.01 2 6 -0.06 0.01 0.02 0.00 0.02 -0.03 -0.03 -0.05 -0.09 3 1 0.09 -0.11 -0.05 -0.02 -0.01 0.03 -0.02 -0.31 0.18 4 1 0.03 0.29 -0.07 0.01 0.02 0.04 0.06 -0.03 0.22 5 6 0.14 -0.02 0.00 -0.01 -0.07 0.08 0.10 0.17 0.17 6 6 -0.05 -0.02 -0.03 0.01 0.04 -0.04 0.08 -0.04 -0.03 7 1 -0.25 -0.01 -0.04 -0.27 -0.12 -0.08 -0.21 0.02 -0.04 8 1 -0.23 0.00 -0.03 0.28 0.05 0.15 -0.20 -0.01 0.00 9 6 0.01 0.05 0.05 0.00 -0.08 0.07 0.01 0.04 0.04 10 1 -0.03 0.06 0.05 -0.12 0.20 0.10 -0.27 0.05 0.03 11 1 -0.01 0.05 0.04 0.14 -0.13 -0.21 -0.22 0.05 0.01 12 6 0.02 -0.02 -0.03 -0.04 0.09 -0.11 0.03 -0.04 -0.04 13 1 0.00 -0.02 -0.01 0.38 0.18 0.34 -0.09 -0.04 -0.03 14 1 -0.02 -0.03 -0.03 -0.37 -0.25 -0.21 -0.06 -0.05 -0.05 15 6 -0.06 0.03 0.00 0.01 0.02 -0.02 -0.03 -0.09 -0.05 16 1 0.10 -0.07 -0.10 0.01 -0.02 0.00 0.04 0.16 -0.32 17 1 0.14 0.02 -0.10 0.02 0.00 -0.13 0.06 0.00 0.26 18 1 -0.01 -0.06 0.30 -0.01 -0.03 -0.03 0.09 0.21 -0.03 19 8 -0.01 -0.05 -0.05 0.00 0.01 -0.01 -0.05 -0.01 -0.02 20 1 0.32 0.46 0.47 -0.01 -0.01 -0.01 -0.20 -0.23 -0.24 21 8 0.00 0.00 0.00 0.08 0.08 0.03 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 -0.05 -0.12 0.02 0.01 0.02 0.00 31 32 33 A A A Frequencies -- 1247.8207 1285.9233 1303.9374 Red. masses -- 3.0735 1.6134 1.6106 Frc consts -- 2.8196 1.5719 1.6135 IR Inten -- 0.8082 13.8010 19.2807 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.20 0.02 0.03 0.16 -0.01 0.06 -0.09 0.01 2 6 -0.01 -0.03 0.03 -0.01 0.01 -0.04 -0.03 0.00 0.00 3 1 0.06 -0.07 -0.02 -0.04 -0.03 0.05 0.07 -0.14 0.02 4 1 -0.03 -0.04 -0.04 0.04 0.06 0.09 -0.04 -0.05 0.01 5 6 0.04 0.14 -0.10 0.03 -0.05 0.13 0.06 0.10 0.00 6 6 -0.01 -0.09 0.07 -0.02 0.03 -0.07 -0.06 -0.04 0.00 7 1 0.21 0.21 0.12 0.25 -0.14 -0.07 0.17 0.05 0.03 8 1 -0.15 -0.12 -0.23 0.06 0.06 0.13 0.44 -0.08 -0.02 9 6 0.00 0.10 -0.08 -0.06 0.00 0.01 -0.10 -0.01 0.00 10 1 -0.05 -0.25 -0.14 0.64 -0.03 0.04 0.26 0.02 0.02 11 1 0.19 0.13 0.23 -0.08 0.00 -0.01 0.68 -0.08 0.01 12 6 -0.06 -0.04 0.02 -0.04 -0.04 0.05 -0.02 0.06 -0.01 13 1 0.53 -0.04 -0.01 0.04 -0.07 -0.09 0.28 0.08 0.10 14 1 -0.13 0.18 0.05 0.52 0.15 0.15 0.10 -0.12 -0.03 15 6 -0.01 -0.05 0.02 -0.02 0.02 -0.01 -0.02 -0.03 0.00 16 1 -0.03 0.06 -0.03 0.08 -0.02 -0.11 0.01 0.04 -0.07 17 1 -0.01 0.00 0.23 0.06 0.00 -0.13 0.05 0.00 0.09 18 1 0.04 0.08 0.06 -0.03 -0.02 -0.06 0.03 0.07 0.04 19 8 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 20 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 21 8 0.07 0.18 -0.05 0.01 0.07 -0.06 -0.01 -0.09 0.03 22 8 -0.05 -0.19 0.06 -0.01 -0.06 0.02 0.01 0.06 -0.03 34 35 36 A A A Frequencies -- 1335.9185 1349.8399 1373.3389 Red. masses -- 1.2242 1.1836 1.5899 Frc consts -- 1.2872 1.2707 1.7667 IR Inten -- 1.8987 2.9698 34.0905 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.07 0.00 -0.01 0.12 -0.01 0.13 0.07 0.05 2 6 0.00 0.00 0.01 0.01 0.01 -0.02 -0.04 0.01 0.02 3 1 0.05 -0.04 -0.01 -0.05 0.05 0.02 0.12 0.02 -0.18 4 1 -0.04 -0.06 -0.03 0.03 0.04 0.04 -0.01 0.12 -0.10 5 6 0.00 0.03 -0.04 -0.01 -0.07 0.08 0.13 -0.11 -0.08 6 6 0.01 -0.01 0.01 -0.01 -0.02 0.02 0.05 0.02 0.03 7 1 -0.24 0.04 0.00 0.53 0.00 0.06 -0.30 0.05 0.01 8 1 0.16 -0.03 -0.01 -0.47 0.00 -0.06 -0.35 0.05 0.00 9 6 0.01 -0.05 0.06 0.00 0.02 -0.02 -0.03 0.01 0.00 10 1 -0.33 0.14 0.07 -0.42 -0.02 -0.05 0.08 -0.01 0.00 11 1 0.24 -0.10 -0.11 0.46 -0.01 0.05 0.12 -0.01 0.00 12 6 -0.01 0.01 -0.02 0.00 0.03 -0.02 -0.03 0.01 0.00 13 1 -0.47 0.03 0.03 -0.07 0.05 0.05 0.20 0.01 0.03 14 1 0.65 -0.01 0.06 0.09 -0.05 -0.03 0.15 -0.01 0.02 15 6 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.04 0.03 0.00 16 1 -0.06 0.01 0.05 0.05 -0.01 -0.05 0.10 -0.19 0.04 17 1 -0.02 0.01 0.07 0.02 -0.01 -0.13 0.13 0.04 0.06 18 1 0.03 0.02 0.07 -0.02 -0.03 -0.05 -0.04 -0.09 0.12 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.05 0.04 20 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.31 -0.42 -0.42 21 8 0.00 0.06 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 22 8 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 37 38 39 A A A Frequencies -- 1393.5090 1410.6298 1424.2408 Red. masses -- 1.5526 1.3181 1.5808 Frc consts -- 1.7764 1.5454 1.8893 IR Inten -- 14.0428 21.9305 4.0160 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.07 -0.02 -0.02 0.39 0.10 0.10 -0.16 -0.01 2 6 0.04 -0.03 0.00 0.00 -0.11 0.04 -0.02 0.04 -0.01 3 1 -0.12 0.12 0.05 -0.08 0.31 -0.26 0.06 -0.12 0.04 4 1 0.05 0.04 -0.02 0.11 0.32 -0.18 -0.04 -0.09 0.09 5 6 -0.10 0.03 0.01 0.01 0.04 -0.04 0.05 -0.02 -0.01 6 6 0.12 -0.03 -0.01 -0.01 -0.01 0.01 -0.11 0.02 0.01 7 1 -0.32 0.03 -0.03 -0.06 0.02 0.01 0.26 -0.05 0.02 8 1 -0.33 0.01 -0.02 0.10 -0.02 -0.01 0.26 -0.01 -0.01 9 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.15 0.00 0.01 10 1 0.02 -0.05 0.01 -0.04 0.01 0.01 -0.40 0.00 -0.02 11 1 0.02 0.02 -0.04 0.02 -0.01 -0.01 -0.45 0.04 -0.05 12 6 -0.10 0.01 -0.01 0.00 0.00 0.00 -0.10 0.01 -0.01 13 1 0.58 0.02 0.04 -0.03 0.00 0.01 0.44 0.00 0.00 14 1 0.44 -0.06 0.04 0.03 0.00 0.00 0.34 -0.05 0.04 15 6 0.04 -0.01 -0.02 -0.02 -0.03 0.11 -0.02 0.00 0.03 16 1 -0.12 0.07 0.09 0.14 0.23 -0.31 0.08 0.02 -0.10 17 1 -0.15 0.00 0.05 0.07 -0.12 -0.38 0.10 -0.03 -0.12 18 1 0.03 -0.02 0.03 -0.04 0.18 -0.32 -0.02 0.07 -0.08 19 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.13 0.17 0.18 -0.01 -0.01 0.00 -0.04 -0.06 -0.06 21 8 -0.01 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1428.4699 1483.9716 1490.1910 Red. masses -- 1.2932 1.0452 1.0908 Frc consts -- 1.5548 1.3562 1.4271 IR Inten -- 13.3255 0.4253 1.9802 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.36 -0.08 -0.50 -0.02 -0.09 0.08 -0.05 0.00 2 6 0.00 0.09 -0.01 0.04 0.00 0.01 0.00 -0.01 -0.01 3 1 0.14 -0.31 0.19 -0.09 -0.14 0.29 -0.09 0.08 0.02 4 1 -0.15 -0.33 0.05 0.01 0.16 -0.32 0.06 0.06 0.14 5 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.02 7 1 -0.21 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.26 -0.02 8 1 -0.20 0.00 -0.09 0.00 0.00 0.00 0.03 -0.03 -0.26 9 6 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 0.09 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.08 -0.01 11 1 0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.08 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.05 13 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.09 0.63 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.61 0.07 15 6 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 0.00 0.00 16 1 0.18 0.18 -0.30 0.04 -0.28 0.16 -0.02 -0.03 0.04 17 1 0.02 -0.11 -0.38 0.51 0.04 0.08 0.07 0.00 0.01 18 1 -0.09 0.07 -0.34 0.05 0.31 -0.18 0.02 0.06 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.02 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 -0.01 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1491.2388 1495.8593 1511.6320 Red. masses -- 1.0733 1.0598 1.0802 Frc consts -- 1.4062 1.3972 1.4543 IR Inten -- 1.7872 0.3552 0.0726 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.10 -0.01 -0.01 0.26 0.06 -0.08 0.15 0.02 2 6 0.01 0.01 0.02 -0.01 0.02 0.03 0.00 0.00 0.02 3 1 0.13 -0.15 0.00 0.36 -0.18 -0.26 0.17 -0.10 -0.10 4 1 -0.09 -0.05 -0.27 -0.20 -0.26 -0.32 -0.09 -0.11 -0.21 5 6 0.01 0.00 0.01 -0.01 -0.02 0.03 -0.01 0.03 0.02 6 6 -0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 0.06 0.44 0.04 0.05 -0.10 -0.01 0.01 0.00 0.00 8 1 0.00 0.05 0.45 -0.05 0.00 -0.08 0.01 -0.01 0.00 9 6 0.01 0.02 0.02 0.00 0.00 -0.01 0.01 -0.04 -0.04 10 1 -0.04 -0.30 -0.04 0.03 0.05 0.00 -0.02 0.50 0.05 11 1 -0.03 -0.03 -0.31 -0.04 0.02 0.07 -0.06 0.06 0.50 12 6 0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.02 13 1 -0.01 0.03 0.25 0.02 0.00 0.05 0.04 0.02 0.15 14 1 -0.01 0.24 0.03 -0.01 0.06 0.01 0.04 0.14 0.02 15 6 0.01 0.01 0.00 0.01 -0.03 -0.02 0.00 0.02 0.00 16 1 0.08 0.04 -0.11 -0.33 0.24 0.15 0.24 -0.19 -0.11 17 1 -0.20 0.00 0.02 0.08 -0.06 -0.20 -0.10 0.05 0.19 18 1 -0.07 -0.20 0.01 0.20 0.32 0.24 -0.15 -0.27 -0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.03 0.04 0.04 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1516.8816 1518.4362 3042.2743 Red. masses -- 1.0888 1.0871 1.0369 Frc consts -- 1.4760 1.4768 5.6541 IR Inten -- 12.4109 9.2656 17.0663 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.20 -0.08 0.37 -0.06 0.05 -0.07 -0.05 0.38 2 6 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.04 -0.01 3 1 -0.23 0.01 0.29 0.01 0.13 -0.16 -0.26 -0.19 -0.20 4 1 0.11 0.23 0.05 0.00 -0.14 0.31 0.48 -0.19 -0.12 5 6 0.05 -0.03 -0.02 -0.05 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.03 0.00 0.01 0.00 7 1 0.01 0.21 0.02 -0.02 0.41 0.03 0.00 0.01 -0.06 8 1 -0.02 0.03 0.21 -0.07 0.05 0.40 -0.01 -0.08 0.01 9 6 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.03 0.33 0.03 0.01 0.13 0.01 0.00 0.00 -0.01 11 1 -0.01 0.03 0.33 0.00 0.01 0.13 0.00 0.03 -0.01 12 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.10 0.00 0.01 0.09 0.00 0.00 0.00 14 1 0.00 0.10 0.01 0.00 0.08 0.01 0.00 0.00 0.00 15 6 0.01 -0.02 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.03 16 1 -0.23 0.34 -0.02 -0.03 -0.15 0.14 0.22 0.15 0.18 17 1 -0.18 -0.07 -0.24 0.38 0.01 -0.02 0.02 -0.33 0.06 18 1 0.11 0.08 0.27 0.06 0.30 -0.14 -0.40 0.15 0.10 19 8 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 -0.08 -0.08 0.04 0.05 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3043.1275 3048.2930 3064.7642 Red. masses -- 1.0530 1.0433 1.0595 Frc consts -- 5.7453 5.7118 5.8636 IR Inten -- 26.8553 5.3623 7.9456 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.02 -0.14 -0.06 -0.04 0.30 0.01 0.00 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 3 1 0.09 0.06 0.07 -0.20 -0.15 -0.16 0.00 0.00 0.00 4 1 -0.17 0.07 0.04 0.37 -0.15 -0.09 -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 -0.04 -0.04 0.00 -0.03 -0.02 0.00 -0.01 0.00 7 1 -0.04 -0.09 0.57 -0.03 -0.05 0.35 0.00 -0.01 0.05 8 1 0.05 0.58 -0.11 0.03 0.36 -0.07 0.01 0.15 -0.03 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.05 10 1 0.01 0.02 -0.13 0.00 0.00 -0.02 -0.04 -0.13 0.74 11 1 -0.01 -0.11 0.02 0.00 -0.02 0.00 0.05 0.55 -0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 13 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.16 0.04 14 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.03 0.04 -0.22 15 6 0.01 0.00 -0.02 -0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.15 0.11 0.12 -0.21 -0.15 -0.17 -0.01 -0.01 -0.01 17 1 0.01 -0.24 0.05 -0.02 0.32 -0.07 0.00 -0.04 0.01 18 1 -0.28 0.11 0.07 0.39 -0.14 -0.10 -0.05 0.02 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 52 53 54 A A A Frequencies -- 3078.0736 3084.8315 3110.5158 Red. masses -- 1.0578 1.1019 1.1020 Frc consts -- 5.9050 6.1778 6.2819 IR Inten -- 29.2641 11.3070 0.2741 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.01 0.00 -0.05 0.03 0.03 -0.23 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.01 3 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.24 0.19 0.20 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.39 -0.16 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.06 -0.06 0.00 0.01 -0.01 7 1 0.00 0.00 -0.02 -0.05 -0.08 0.68 -0.01 -0.01 0.12 8 1 0.01 0.12 -0.02 -0.05 -0.62 0.09 -0.01 -0.12 0.02 9 6 0.00 -0.01 -0.02 0.00 -0.03 0.01 0.00 0.04 -0.03 10 1 -0.01 -0.04 0.22 0.01 0.01 -0.12 -0.01 -0.04 0.29 11 1 0.01 0.13 -0.02 0.02 0.32 -0.05 -0.04 -0.39 0.06 12 6 0.01 -0.04 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.01 13 1 0.01 0.63 -0.13 0.00 0.02 -0.01 0.00 0.14 -0.03 14 1 -0.08 -0.13 0.69 -0.01 -0.01 0.08 0.01 0.02 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 16 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.20 -0.16 -0.18 17 1 0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 0.21 -0.04 18 1 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.36 0.13 0.10 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 -- 3116.6507 3118.2396 3133.4505 Red. masses -- 1.1025 1.0997 1.1033 Frc consts -- 6.3096 6.3000 6.3823 IR Inten -- 16.0087 52.9157 13.9589 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 -0.23 0.05 0.05 -0.34 0.09 0.07 -0.45 2 6 -0.03 0.00 0.02 -0.06 0.00 0.02 0.01 0.01 0.06 3 1 0.12 0.09 0.10 0.22 0.17 0.18 -0.28 -0.21 -0.21 4 1 0.25 -0.10 -0.06 0.43 -0.18 -0.10 0.05 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.19 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 0.02 0.19 -0.03 0.00 0.01 0.00 0.00 0.02 0.00 9 6 -0.01 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.06 -0.41 0.00 0.00 0.00 0.00 -0.01 0.05 11 1 0.05 0.53 -0.08 0.00 0.04 -0.01 0.00 -0.05 0.01 12 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 0.00 -0.26 0.05 0.00 -0.01 0.00 0.00 0.09 -0.02 14 1 -0.03 -0.04 0.23 0.00 0.00 0.01 0.01 0.01 -0.08 15 6 0.03 -0.02 0.01 -0.06 0.03 -0.01 -0.02 -0.07 -0.02 16 1 -0.12 -0.09 -0.10 0.22 0.17 0.19 0.36 0.25 0.30 17 1 0.00 0.22 -0.05 0.01 -0.37 0.08 -0.03 0.53 -0.12 18 1 -0.26 0.10 0.07 0.48 -0.17 -0.13 -0.04 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3137.0404 3143.2832 3884.9396 Red. masses -- 1.1024 1.1098 1.0662 Frc consts -- 6.3920 6.4605 9.4809 IR Inten -- 30.0850 19.1043 19.0486 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.08 0.52 -0.01 -0.01 0.04 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.38 0.28 0.28 0.05 0.04 0.04 0.00 0.00 0.00 4 1 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.01 -0.07 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.01 0.07 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.02 0.04 -0.26 0.00 0.00 0.00 11 1 0.00 0.04 -0.01 0.02 0.31 -0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.06 0.06 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 0.00 0.66 -0.13 0.00 0.00 0.00 14 1 0.00 -0.01 0.03 0.08 0.09 -0.58 0.00 0.00 0.00 15 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.22 0.27 -0.03 -0.02 -0.03 0.00 0.00 0.00 17 1 -0.02 0.41 -0.09 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.91 -0.36 -0.21 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 -- 514.598152819.242392888.80896 X 0.99978 -0.01747 -0.01190 Y 0.01686 0.99866 -0.04901 Z 0.01274 0.04879 0.99873 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16831 0.03072 0.02998 Rotational constants (GHZ): 3.50709 0.64015 0.62474 Zero-point vibrational energy 500918.4 (Joules/Mol) 119.72237 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.73 94.10 149.64 172.57 214.47 (Kelvin) 353.70 382.91 393.16 416.05 441.60 501.41 550.61 683.82 684.96 735.01 837.90 1100.13 1112.64 1247.28 1337.12 1349.15 1379.77 1442.20 1452.94 1538.70 1548.89 1565.39 1665.93 1736.11 1745.01 1795.33 1850.15 1876.07 1922.09 1942.12 1975.93 2004.95 2029.58 2049.16 2055.25 2135.10 2144.05 2145.56 2152.21 2174.90 2182.45 2184.69 4377.15 4378.38 4385.81 4409.51 4428.66 4438.38 4475.33 4484.16 4486.45 4508.33 4513.50 4522.48 5589.55 Zero-point correction= 0.190790 (Hartree/Particle) Thermal correction to Energy= 0.201897 Thermal correction to Enthalpy= 0.202841 Thermal correction to Gibbs Free Energy= 0.152743 Sum of electronic and zero-point Energies= -461.854901 Sum of electronic and thermal Energies= -461.843793 Sum of electronic and thermal Enthalpies= -461.842849 Sum of electronic and thermal Free Energies= -461.892947 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.692 39.607 105.440 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.817 Vibrational 124.915 33.645 33.676 Vibration 1 0.593 1.984 5.849 Vibration 2 0.597 1.971 4.287 Vibration 3 0.605 1.946 3.378 Vibration 4 0.609 1.933 3.101 Vibration 5 0.618 1.904 2.684 Vibration 6 0.660 1.770 1.760 Vibration 7 0.672 1.735 1.621 Vibration 8 0.676 1.723 1.576 Vibration 9 0.686 1.694 1.479 Vibration 10 0.697 1.661 1.379 Vibration 11 0.726 1.578 1.173 Vibration 12 0.752 1.507 1.028 Vibration 13 0.832 1.305 0.723 Vibration 14 0.833 1.303 0.721 Vibration 15 0.866 1.226 0.632 Vibration 16 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.553486D-70 -70.256893 -161.772475 Total V=0 0.316306D+18 17.500107 40.295485 Vib (Bot) 0.625770D-84 -84.203586 -193.885921 Vib (Bot) 1 0.697083D+01 0.843284 1.941734 Vib (Bot) 2 0.315549D+01 0.499067 1.149144 Vib (Bot) 3 0.197175D+01 0.294851 0.678920 Vib (Bot) 4 0.170380D+01 0.231419 0.532862 Vib (Bot) 5 0.136061D+01 0.133735 0.307935 Vib (Bot) 6 0.795485D+00 -0.099368 -0.228803 Vib (Bot) 7 0.727599D+00 -0.138108 -0.318006 Vib (Bot) 8 0.706068D+00 -0.151153 -0.348043 Vib (Bot) 9 0.661626D+00 -0.179387 -0.413055 Vib (Bot) 10 0.617170D+00 -0.209595 -0.482611 Vib (Bot) 11 0.529933D+00 -0.275779 -0.635004 Vib (Bot) 12 0.471561D+00 -0.326462 -0.751707 Vib (Bot) 13 0.353311D+00 -0.451843 -1.040406 Vib (Bot) 14 0.352486D+00 -0.452858 -1.042745 Vib (Bot) 15 0.318606D+00 -0.496746 -1.143800 Vib (Bot) 16 0.261038D+00 -0.583296 -1.343090 Vib (V=0) 0.357614D+04 3.553415 8.182040 Vib (V=0) 1 0.748873D+01 0.874408 2.013400 Vib (V=0) 2 0.369486D+01 0.567598 1.306943 Vib (V=0) 3 0.253416D+01 0.403833 0.929861 Vib (V=0) 4 0.227565D+01 0.357106 0.822267 Vib (V=0) 5 0.194958D+01 0.289940 0.667611 Vib (V=0) 6 0.143957D+01 0.158234 0.364346 Vib (V=0) 7 0.138284D+01 0.140771 0.324137 Vib (V=0) 8 0.136518D+01 0.135189 0.311285 Vib (V=0) 9 0.132931D+01 0.123625 0.284657 Vib (V=0) 10 0.129429D+01 0.112032 0.257963 Vib (V=0) 11 0.122858D+01 0.089404 0.205859 Vib (V=0) 12 0.118729D+01 0.074557 0.171675 Vib (V=0) 13 0.111223D+01 0.046196 0.106369 Vib (V=0) 14 0.111176D+01 0.046010 0.105941 Vib (V=0) 15 0.109288D+01 0.038574 0.088819 Vib (V=0) 16 0.106404D+01 0.026958 0.062073 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.732835D+06 5.865006 13.504676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004915 0.000004604 0.000012933 2 6 0.000006819 0.000014302 -0.000012496 3 1 -0.000008625 -0.000006172 -0.000008175 4 1 0.000015733 -0.000006180 -0.000003324 5 6 0.000003946 0.000004324 0.000017311 6 6 -0.000001571 -0.000001606 -0.000001223 7 1 0.000003087 -0.000001736 0.000013777 8 1 -0.000000004 0.000012363 -0.000000842 9 6 -0.000003400 0.000000483 -0.000002441 10 1 -0.000001744 0.000000163 -0.000019068 11 1 -0.000003724 -0.000012599 0.000000374 12 6 0.000004228 0.000030739 -0.000003495 13 1 0.000004123 0.000012831 0.000002371 14 1 0.000001252 -0.000008433 0.000012835 15 6 -0.000002121 -0.000008874 0.000017637 16 1 -0.000014991 -0.000008343 -0.000006308 17 1 -0.000001342 0.000011812 0.000002868 18 1 0.000014911 -0.000005600 -0.000001113 19 8 -0.000035666 0.000012371 -0.000003177 20 1 0.000027968 -0.000017712 -0.000007575 21 8 0.000007445 -0.000028431 -0.000006101 22 8 -0.000011409 0.000001693 -0.000004766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035666 RMS 0.000011367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033775 RMS 0.000008262 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 --- 0.00061 0.00183 0.00258 0.00277 0.00340 Eigenvalues --- 0.00446 0.00471 0.03426 0.03825 0.03862 Eigenvalues --- 0.03914 0.04434 0.04494 0.04513 0.04561 Eigenvalues --- 0.04571 0.04691 0.05744 0.06564 0.06847 Eigenvalues --- 0.06900 0.07576 0.09602 0.09885 0.12101 Eigenvalues --- 0.12433 0.12462 0.13226 0.13471 0.14060 Eigenvalues --- 0.14325 0.14413 0.16561 0.16648 0.18185 Eigenvalues --- 0.19221 0.22157 0.23388 0.26498 0.27805 Eigenvalues --- 0.28022 0.29179 0.30396 0.32032 0.33045 Eigenvalues --- 0.33140 0.33560 0.33711 0.33749 0.33842 Eigenvalues --- 0.34095 0.34231 0.34395 0.34583 0.34650 Eigenvalues --- 0.34845 0.35157 0.37620 0.53799 0.54328 Angle between quadratic step and forces= 82.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00121294 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00001 0.00000 -0.00004 -0.00004 2.05938 R2 2.05946 -0.00001 0.00000 -0.00004 -0.00004 2.05942 R3 2.06375 -0.00002 0.00000 -0.00006 -0.00006 2.06370 R4 2.88485 0.00001 0.00000 0.00002 0.00002 2.88488 R5 2.89287 0.00000 0.00000 -0.00001 -0.00001 2.89286 R6 2.88518 0.00001 0.00000 0.00002 0.00002 2.88521 R7 2.69994 0.00001 0.00000 0.00005 0.00005 2.69999 R8 2.06505 -0.00001 0.00000 -0.00004 -0.00004 2.06500 R9 2.06532 -0.00001 0.00000 -0.00003 -0.00003 2.06529 R10 2.87947 -0.00001 0.00000 -0.00003 -0.00003 2.87944 R11 2.06210 -0.00002 0.00000 -0.00004 -0.00004 2.06206 R12 2.06064 -0.00001 0.00000 -0.00005 -0.00005 2.06059 R13 2.86152 0.00000 0.00000 -0.00001 -0.00001 2.86151 R14 2.05911 -0.00001 0.00000 -0.00003 -0.00003 2.05908 R15 2.05947 -0.00001 0.00000 -0.00003 -0.00003 2.05944 R16 2.73137 -0.00002 0.00000 -0.00006 -0.00006 2.73131 R17 2.05965 -0.00002 0.00000 -0.00005 -0.00005 2.05960 R18 2.05968 -0.00001 0.00000 -0.00004 -0.00004 2.05965 R19 2.06352 -0.00002 0.00000 -0.00004 -0.00004 2.06349 R20 1.81093 -0.00003 0.00000 -0.00006 -0.00006 1.81087 R21 2.45988 0.00000 0.00000 0.00002 0.00002 2.45990 A1 1.89881 0.00000 0.00000 -0.00001 -0.00001 1.89880 A2 1.89052 0.00000 0.00000 -0.00004 -0.00004 1.89048 A3 1.92595 0.00001 0.00000 0.00006 0.00006 1.92601 A4 1.87480 0.00000 0.00000 0.00002 0.00002 1.87482 A5 1.94979 0.00000 0.00000 0.00000 0.00000 1.94978 A6 1.92228 0.00000 0.00000 -0.00003 -0.00003 1.92225 A7 1.95107 -0.00001 0.00000 -0.00002 -0.00002 1.95105 A8 1.93194 0.00001 0.00000 0.00007 0.00007 1.93201 A9 1.90988 0.00000 0.00000 -0.00001 -0.00001 1.90987 A10 1.95169 0.00001 0.00000 0.00001 0.00001 1.95170 A11 1.80553 0.00000 0.00000 -0.00005 -0.00005 1.80547 A12 1.90923 0.00000 0.00000 -0.00001 -0.00001 1.90922 A13 1.87367 0.00000 0.00000 -0.00003 -0.00003 1.87364 A14 1.87270 -0.00001 0.00000 0.00002 0.00002 1.87272 A15 2.01806 0.00001 0.00000 0.00005 0.00005 2.01811 A16 1.85953 0.00000 0.00000 0.00000 0.00000 1.85953 A17 1.91546 -0.00001 0.00000 -0.00010 -0.00010 1.91537 A18 1.91739 0.00000 0.00000 0.00005 0.00005 1.91744 A19 1.93423 0.00000 0.00000 0.00001 0.00001 1.93425 A20 1.93654 0.00000 0.00000 -0.00006 -0.00006 1.93648 A21 1.93063 0.00000 0.00000 -0.00003 -0.00003 1.93060 A22 1.87823 0.00000 0.00000 0.00003 0.00003 1.87825 A23 1.89634 0.00000 0.00000 0.00002 0.00002 1.89636 A24 1.88616 0.00000 0.00000 0.00003 0.00003 1.88619 A25 1.95321 0.00000 0.00000 -0.00005 -0.00005 1.95316 A26 1.95396 0.00000 0.00000 0.00002 0.00002 1.95398 A27 1.94300 0.00003 0.00000 0.00019 0.00019 1.94319 A28 1.91486 0.00000 0.00000 -0.00006 -0.00006 1.91480 A29 1.81605 -0.00001 0.00000 -0.00011 -0.00011 1.81594 A30 1.87646 -0.00001 0.00000 0.00000 0.00000 1.87645 A31 1.94943 0.00001 0.00000 0.00002 0.00002 1.94945 A32 1.92637 0.00001 0.00000 0.00002 0.00002 1.92639 A33 1.92179 0.00000 0.00000 0.00002 0.00002 1.92182 A34 1.89999 0.00000 0.00000 -0.00001 -0.00001 1.89997 A35 1.87483 0.00000 0.00000 -0.00006 -0.00006 1.87477 A36 1.88974 0.00000 0.00000 0.00000 0.00000 1.88973 A37 1.89612 0.00001 0.00000 0.00005 0.00005 1.89617 A38 1.94775 -0.00003 0.00000 -0.00007 -0.00007 1.94768 D1 0.95590 0.00000 0.00000 -0.00029 -0.00029 0.95562 D2 -3.13906 0.00000 0.00000 -0.00024 -0.00024 -3.13930 D3 -1.03360 0.00000 0.00000 -0.00021 -0.00021 -1.03381 D4 -1.15888 0.00000 0.00000 -0.00032 -0.00032 -1.15920 D5 1.02935 0.00000 0.00000 -0.00027 -0.00027 1.02908 D6 3.13480 0.00000 0.00000 -0.00024 -0.00024 3.13457 D7 3.04231 0.00000 0.00000 -0.00032 -0.00032 3.04199 D8 -1.05266 0.00000 0.00000 -0.00027 -0.00027 -1.05293 D9 1.05280 0.00000 0.00000 -0.00024 -0.00024 1.05256 D10 -1.04090 0.00000 0.00000 -0.00129 -0.00129 -1.04218 D11 -3.03389 0.00000 0.00000 -0.00128 -0.00128 -3.03517 D12 1.10332 0.00000 0.00000 -0.00140 -0.00140 1.10192 D13 3.06501 0.00000 0.00000 -0.00137 -0.00137 3.06364 D14 1.07202 0.00000 0.00000 -0.00136 -0.00136 1.07066 D15 -1.07395 -0.00001 0.00000 -0.00148 -0.00148 -1.07544 D16 1.01229 0.00000 0.00000 -0.00134 -0.00134 1.01095 D17 -0.98070 0.00000 0.00000 -0.00133 -0.00133 -0.98203 D18 -3.12668 -0.00001 0.00000 -0.00145 -0.00145 -3.12813 D19 -1.01825 0.00000 0.00000 -0.00024 -0.00024 -1.01849 D20 -3.13457 0.00000 0.00000 -0.00025 -0.00025 -3.13483 D21 1.06323 0.00000 0.00000 -0.00028 -0.00028 1.06295 D22 1.16963 0.00000 0.00000 -0.00021 -0.00021 1.16941 D23 -0.94670 0.00000 0.00000 -0.00023 -0.00023 -0.94692 D24 -3.03208 0.00000 0.00000 -0.00025 -0.00025 -3.03233 D25 -3.12409 0.00000 0.00000 -0.00027 -0.00027 -3.12436 D26 1.04277 0.00000 0.00000 -0.00029 -0.00029 1.04248 D27 -1.04261 0.00000 0.00000 -0.00032 -0.00032 -1.04293 D28 -1.04352 -0.00001 0.00000 -0.00136 -0.00136 -1.04488 D29 -3.12529 0.00000 0.00000 -0.00130 -0.00130 -3.12659 D30 1.07571 0.00000 0.00000 -0.00128 -0.00128 1.07443 D31 1.05672 0.00000 0.00000 -0.00097 -0.00097 1.05575 D32 -1.02886 0.00000 0.00000 -0.00097 -0.00097 -1.02983 D33 -3.12202 0.00000 0.00000 -0.00095 -0.00095 -3.12297 D34 -3.10450 0.00000 0.00000 -0.00105 -0.00105 -3.10555 D35 1.09310 0.00000 0.00000 -0.00105 -0.00105 1.09205 D36 -1.00006 0.00000 0.00000 -0.00103 -0.00103 -1.00109 D37 -1.06547 0.00000 0.00000 -0.00107 -0.00107 -1.06654 D38 3.13214 0.00000 0.00000 -0.00108 -0.00108 3.13106 D39 1.03897 0.00000 0.00000 -0.00106 -0.00106 1.03792 D40 -1.09429 0.00000 0.00000 -0.00044 -0.00044 -1.09472 D41 1.06383 0.00000 0.00000 -0.00054 -0.00054 1.06329 D42 -3.11841 0.00000 0.00000 -0.00039 -0.00039 -3.11880 D43 1.03259 0.00000 0.00000 -0.00043 -0.00043 1.03217 D44 -3.09247 0.00000 0.00000 -0.00053 -0.00053 -3.09300 D45 -0.99153 0.00000 0.00000 -0.00038 -0.00038 -0.99191 D46 3.06577 0.00000 0.00000 -0.00037 -0.00037 3.06540 D47 -1.05930 0.00000 0.00000 -0.00047 -0.00047 -1.05976 D48 1.04165 0.00000 0.00000 -0.00032 -0.00032 1.04133 D49 -1.28738 0.00000 0.00000 0.00084 0.00084 -1.28655 D50 2.88906 0.00000 0.00000 0.00086 0.00086 2.88992 D51 0.85865 0.00001 0.00000 0.00098 0.00098 0.85963 Item Value Threshold Converged? 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 6 days 22 hours 38 minutes 15.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 06:47:52 2018.