Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496716/Gau-14100.inp" -scrdir="/scratch/9496716/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 14112. 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-r002-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; ---- M002 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.89599 -2.24695 0.19804 6 2.4466 -1.32174 0.39292 1 2.72642 -1.29959 1.4518 1 3.37319 -1.34194 -0.19421 6 1.59037 -0.1022 0.01916 6 0.28908 -0.11231 0.84843 1 0.57568 0.03984 1.89573 1 -0.14851 -1.11591 0.79336 6 -0.78868 0.92355 0.47399 1 -0.33531 1.88884 0.22 1 -1.43409 1.10737 1.34044 6 -1.69096 0.5238 -0.68934 1 -2.38417 1.32547 -0.95759 1 -1.12151 0.19079 -1.55737 6 2.39469 1.19289 0.21642 1 2.68871 1.31957 1.26408 1 1.81933 2.07036 -0.09101 1 3.312 1.1683 -0.38427 8 1.18708 -0.20776 -1.36567 1 1.97933 -0.26371 -1.91703 8 -2.51244 -0.64295 -0.34719 8 -3.47385 -0.33258 0.50893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0971 estimate D2E/DX2 ! ! R4 R(2,5) 1.5363 estimate D2E/DX2 ! ! R5 R(5,6) 1.5431 estimate D2E/DX2 ! ! R6 R(5,15) 1.5372 estimate D2E/DX2 ! ! R7 R(5,19) 1.4462 estimate D2E/DX2 ! ! R8 R(6,7) 1.0964 estimate D2E/DX2 ! ! R9 R(6,8) 1.0962 estimate D2E/DX2 ! ! R10 R(6,9) 1.541 estimate D2E/DX2 ! ! R11 R(9,10) 1.0963 estimate D2E/DX2 ! ! R12 R(9,11) 1.0959 estimate D2E/DX2 ! ! R13 R(9,12) 1.5255 estimate D2E/DX2 ! ! R14 R(12,13) 1.0932 estimate D2E/DX2 ! ! R15 R(12,14) 1.0902 estimate D2E/DX2 ! ! R16 R(12,21) 1.4674 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0934 estimate D2E/DX2 ! ! R19 R(15,18) 1.0968 estimate D2E/DX2 ! ! R20 R(19,20) 0.9668 estimate D2E/DX2 ! ! R21 R(21,22) 1.3242 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5303 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3079 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3323 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.5729 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1913 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.8014 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5154 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.2398 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.2955 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1971 estimate D2E/DX2 ! ! A11 A(6,5,19) 106.1981 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.2854 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.9768 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.3984 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.0518 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.2228 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.7617 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9057 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.0347 estimate D2E/DX2 ! ! A20 A(6,9,11) 109.4211 estimate D2E/DX2 ! ! A21 A(6,9,12) 115.0111 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.2026 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.3771 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.3691 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.7148 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.2255 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.202 estimate D2E/DX2 ! ! A28 A(13,12,14) 111.0889 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.5768 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.6028 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.1353 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.389 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3923 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5009 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5717 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.705 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7711 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.7667 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 59.3723 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.7184 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.5826 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.103 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.8064 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.0578 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 179.3143 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.7763 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.3595 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 66.0835 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -48.0826 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -171.6744 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -56.6703 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -170.8364 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 65.5718 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -176.01 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 69.8239 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -53.7679 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -61.6773 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.2061 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 57.5989 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.6662 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.4504 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.9424 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.1809 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.0642 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.543 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -58.251 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -176.3033 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.4686 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -39.4073 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -156.3164 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 82.7676 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 81.9058 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -35.0033 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -155.9193 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -162.74 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 80.3508 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -40.5651 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -175.7209 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -50.192 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 65.3403 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -51.5947 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 73.9342 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -170.5335 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 62.2483 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -172.2228 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -56.6905 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 72.5855 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -49.3882 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -166.6646 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 1.895991 -2.246951 0.198043 2 6 0 2.446596 -1.321742 0.392916 3 1 0 2.726423 -1.299588 1.451802 4 1 0 3.373185 -1.341943 -0.194212 5 6 0 1.590366 -0.102201 0.019158 6 6 0 0.289079 -0.112312 0.848427 7 1 0 0.575684 0.039837 1.895727 8 1 0 -0.148508 -1.115914 0.793356 9 6 0 -0.788678 0.923554 0.473987 10 1 0 -0.335306 1.888839 0.220002 11 1 0 -1.434090 1.107365 1.340439 12 6 0 -1.690961 0.523798 -0.689341 13 1 0 -2.384167 1.325470 -0.957587 14 1 0 -1.121509 0.190792 -1.557368 15 6 0 2.394690 1.192887 0.216421 16 1 0 2.688708 1.319567 1.264084 17 1 0 1.819329 2.070363 -0.091005 18 1 0 3.312000 1.168297 -0.384267 19 8 0 1.187082 -0.207761 -1.365666 20 1 0 1.979332 -0.263708 -1.917029 21 8 0 -2.512440 -0.642952 -0.347185 22 8 0 -3.473846 -0.332578 0.508927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094145 0.000000 3 H 1.777365 1.095460 0.000000 4 H 1.776234 1.097130 1.769027 0.000000 5 C 2.173789 1.536263 2.185596 2.181956 0.000000 6 C 2.749882 2.514973 2.777469 3.480057 1.543093 7 H 3.139226 2.759103 2.572315 3.755419 2.138052 8 H 2.411145 2.633872 2.955083 3.664519 2.156543 9 C 4.163616 3.938899 4.272519 4.785402 2.630379 10 H 4.699354 4.251671 4.588854 4.935831 2.777191 11 H 4.862710 4.675263 4.807878 5.609292 3.515134 12 C 4.618520 4.657969 5.236651 5.419568 3.414814 13 H 5.693630 5.671672 6.230106 6.391004 4.334650 14 H 4.257859 4.338518 5.107144 4.940622 3.150483 15 C 3.475849 2.521350 2.801543 2.747987 1.537239 16 H 3.805903 2.791785 2.626144 3.111072 2.185777 17 H 4.327658 3.483392 3.815710 3.750860 2.187372 18 H 3.742738 2.748314 3.131215 2.518168 2.177370 19 O 2.665714 2.433093 3.391133 2.727218 1.446208 20 H 2.900643 2.583335 3.602806 2.464450 1.981464 21 O 4.722748 5.059698 5.577922 5.928960 4.154472 22 O 5.709345 6.003627 6.345664 6.956655 5.093053 6 7 8 9 10 6 C 0.000000 7 H 1.096416 0.000000 8 H 1.096235 1.753692 0.000000 9 C 1.541033 2.159580 2.161306 0.000000 10 H 2.188465 2.656457 3.064665 1.096280 0.000000 11 H 2.167718 2.342467 2.625831 1.095939 1.753114 12 C 2.586489 3.471955 2.695590 1.525533 2.127920 13 H 3.532018 4.307548 3.744907 2.180946 2.429389 14 H 2.805259 3.850600 2.860090 2.184976 2.580799 15 C 2.556672 2.731003 3.482998 3.205107 2.817311 16 H 2.825114 2.549814 3.768680 3.587937 3.249437 17 H 2.826352 3.101095 3.847965 2.904494 2.184520 18 H 3.506786 3.736204 4.310398 4.196672 3.766585 19 O 2.391177 3.327431 2.696279 2.927085 3.037720 20 H 3.244630 4.074245 3.549668 3.845573 3.815483 21 O 3.091856 3.877288 2.666965 2.469741 3.386972 22 O 3.784624 4.296580 3.428176 2.964661 3.855983 11 12 13 14 15 11 H 0.000000 12 C 2.127567 0.000000 13 H 2.496225 1.093238 0.000000 14 H 3.055339 1.090247 1.800427 0.000000 15 C 3.991276 4.237998 4.922738 4.063764 0.000000 16 H 4.128962 4.861133 5.538043 4.873651 1.095487 17 H 3.682544 3.882268 4.356054 3.785701 1.093396 18 H 5.050118 5.053520 5.727104 4.689103 1.096763 19 O 3.990376 3.045608 3.907831 2.350572 2.433748 20 H 4.913490 3.949485 4.741955 3.154543 2.616448 21 O 2.659798 1.467380 2.064880 2.023453 5.269524 22 O 2.631625 2.312554 2.467222 3.174426 6.070611 16 17 18 19 20 16 H 0.000000 17 H 1.776452 0.000000 18 H 1.768739 1.768557 0.000000 19 O 3.391636 2.685953 2.715135 0.000000 20 H 3.623459 2.967803 2.485156 0.966846 0.000000 21 O 5.787885 5.117805 6.099680 3.861756 4.773285 22 O 6.424711 5.843949 7.007006 5.025329 5.968849 21 22 21 O 0.000000 22 O 1.324221 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 -1.895991 -2.246951 -0.198043 2 6 0 -2.446596 -1.321742 -0.392916 3 1 0 -2.726423 -1.299588 -1.451802 4 1 0 -3.373185 -1.341943 0.194212 5 6 0 -1.590366 -0.102201 -0.019158 6 6 0 -0.289079 -0.112312 -0.848427 7 1 0 -0.575684 0.039837 -1.895727 8 1 0 0.148508 -1.115914 -0.793356 9 6 0 0.788678 0.923554 -0.473987 10 1 0 0.335306 1.888839 -0.220002 11 1 0 1.434090 1.107365 -1.340439 12 6 0 1.690961 0.523798 0.689341 13 1 0 2.384167 1.325470 0.957587 14 1 0 1.121509 0.190792 1.557368 15 6 0 -2.394690 1.192887 -0.216421 16 1 0 -2.688708 1.319567 -1.264084 17 1 0 -1.819329 2.070363 0.091005 18 1 0 -3.312000 1.168297 0.384267 19 8 0 -1.187082 -0.207761 1.365666 20 1 0 -1.979332 -0.263708 1.917029 21 8 0 2.512440 -0.642952 0.347185 22 8 0 3.473846 -0.332578 -0.508927 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2144191 0.7665389 0.7522524 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 489.8694048567 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 = 489.8547755502 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-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) = -462.043875074 A.U. after 19 cycles NFock= 19 Conv=0.49D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.36265 -19.31523 -19.26007 -10.35829 -10.34014 Alpha occ. eigenvalues -- -10.29587 -10.29105 -10.28585 -10.28437 -1.28186 Alpha occ. eigenvalues -- -1.13030 -0.97555 -0.90912 -0.86002 -0.79906 Alpha occ. eigenvalues -- -0.78082 -0.70942 -0.66436 -0.60681 -0.59954 Alpha occ. eigenvalues -- -0.58028 -0.57583 -0.55462 -0.53518 -0.51637 Alpha occ. eigenvalues -- -0.51071 -0.49528 -0.47776 -0.46907 -0.45197 Alpha occ. eigenvalues -- -0.44526 -0.43831 -0.42736 -0.39927 -0.36907 Alpha occ. eigenvalues -- -0.36224 -0.35847 Alpha virt. eigenvalues -- 0.02452 0.03440 0.03616 0.04122 0.05082 Alpha virt. eigenvalues -- 0.05447 0.05618 0.05896 0.06264 0.07643 Alpha virt. eigenvalues -- 0.07789 0.08081 0.08494 0.10002 0.10603 Alpha virt. eigenvalues -- 0.11038 0.11317 0.11542 0.12391 0.12627 Alpha virt. eigenvalues -- 0.13181 0.13371 0.13663 0.13969 0.14182 Alpha virt. eigenvalues -- 0.14602 0.14710 0.15475 0.15597 0.16456 Alpha virt. eigenvalues -- 0.16809 0.17380 0.17723 0.18548 0.18841 Alpha virt. eigenvalues -- 0.19242 0.19606 0.20882 0.21786 0.21868 Alpha virt. eigenvalues -- 0.22382 0.22649 0.22952 0.23364 0.23563 Alpha virt. eigenvalues -- 0.24108 0.24815 0.25210 0.25431 0.25815 Alpha virt. eigenvalues -- 0.26720 0.27105 0.27275 0.27379 0.27663 Alpha virt. eigenvalues -- 0.29046 0.29568 0.30102 0.30721 0.30920 Alpha virt. eigenvalues -- 0.31520 0.31873 0.32190 0.33540 0.34139 Alpha virt. eigenvalues -- 0.34332 0.34607 0.35101 0.35228 0.36040 Alpha virt. eigenvalues -- 0.36202 0.36332 0.36872 0.37065 0.37506 Alpha virt. eigenvalues -- 0.38424 0.38714 0.39067 0.39319 0.39796 Alpha virt. eigenvalues -- 0.40347 0.40616 0.41112 0.41441 0.41784 Alpha virt. eigenvalues -- 0.42316 0.42517 0.43165 0.43572 0.43953 Alpha virt. eigenvalues -- 0.44359 0.44876 0.45338 0.45730 0.46003 Alpha virt. eigenvalues -- 0.46456 0.47344 0.47643 0.48117 0.48335 Alpha virt. eigenvalues -- 0.48873 0.49269 0.50242 0.50731 0.51637 Alpha virt. eigenvalues -- 0.52247 0.52669 0.53011 0.53481 0.53779 Alpha virt. eigenvalues -- 0.54049 0.54727 0.55227 0.56005 0.56332 Alpha virt. eigenvalues -- 0.57533 0.57865 0.58149 0.58921 0.59035 Alpha virt. eigenvalues -- 0.59397 0.59797 0.60756 0.61480 0.61629 Alpha virt. eigenvalues -- 0.61962 0.62557 0.63618 0.63798 0.64369 Alpha virt. eigenvalues -- 0.64616 0.65984 0.66756 0.67201 0.67588 Alpha virt. eigenvalues -- 0.68910 0.69533 0.70054 0.70634 0.71153 Alpha virt. eigenvalues -- 0.72001 0.73308 0.73655 0.74412 0.75018 Alpha virt. eigenvalues -- 0.75783 0.75832 0.76955 0.77439 0.78275 Alpha virt. eigenvalues -- 0.78581 0.79151 0.79599 0.80206 0.80812 Alpha virt. eigenvalues -- 0.81485 0.81841 0.82250 0.82546 0.83462 Alpha virt. eigenvalues -- 0.84096 0.84212 0.84412 0.85837 0.86187 Alpha virt. eigenvalues -- 0.87080 0.87591 0.87946 0.88389 0.88442 Alpha virt. eigenvalues -- 0.88842 0.89590 0.90610 0.91185 0.91634 Alpha virt. eigenvalues -- 0.92434 0.92626 0.93040 0.94390 0.94632 Alpha virt. eigenvalues -- 0.95557 0.95834 0.96607 0.97708 0.98346 Alpha virt. eigenvalues -- 0.98905 0.99203 0.99635 1.00339 1.01101 Alpha virt. eigenvalues -- 1.01466 1.01800 1.03101 1.03702 1.04018 Alpha virt. eigenvalues -- 1.04370 1.05150 1.05801 1.06197 1.06516 Alpha virt. eigenvalues -- 1.07383 1.07602 1.08495 1.09104 1.09983 Alpha virt. eigenvalues -- 1.10399 1.11458 1.11862 1.12937 1.13433 Alpha virt. eigenvalues -- 1.13936 1.14658 1.15461 1.16408 1.16478 Alpha virt. eigenvalues -- 1.17078 1.17571 1.18177 1.19753 1.20661 Alpha virt. eigenvalues -- 1.20754 1.21857 1.22298 1.22865 1.23817 Alpha virt. eigenvalues -- 1.24525 1.25187 1.25985 1.26793 1.27507 Alpha virt. eigenvalues -- 1.27745 1.29009 1.29812 1.29984 1.31383 Alpha virt. eigenvalues -- 1.32118 1.32575 1.33918 1.35178 1.35987 Alpha virt. eigenvalues -- 1.36475 1.36707 1.37481 1.37806 1.38272 Alpha virt. eigenvalues -- 1.39193 1.39630 1.39928 1.40349 1.41736 Alpha virt. eigenvalues -- 1.42388 1.42633 1.43384 1.44296 1.45145 Alpha virt. eigenvalues -- 1.45928 1.46305 1.46965 1.48251 1.49529 Alpha virt. eigenvalues -- 1.50419 1.50967 1.51921 1.52899 1.53493 Alpha virt. eigenvalues -- 1.53962 1.54306 1.54947 1.55377 1.56375 Alpha virt. eigenvalues -- 1.57328 1.57555 1.58352 1.59685 1.59826 Alpha virt. eigenvalues -- 1.60409 1.60555 1.60809 1.61864 1.62497 Alpha virt. eigenvalues -- 1.63367 1.63842 1.65319 1.65493 1.66687 Alpha virt. eigenvalues -- 1.67270 1.67893 1.68827 1.69248 1.69459 Alpha virt. eigenvalues -- 1.70126 1.70367 1.71290 1.71738 1.72068 Alpha virt. eigenvalues -- 1.74251 1.74366 1.75788 1.76154 1.76656 Alpha virt. eigenvalues -- 1.77736 1.78341 1.79534 1.80018 1.80584 Alpha virt. eigenvalues -- 1.81150 1.81284 1.81870 1.82500 1.83299 Alpha virt. eigenvalues -- 1.85392 1.86253 1.86594 1.87548 1.87677 Alpha virt. eigenvalues -- 1.89516 1.91088 1.91419 1.91804 1.92809 Alpha virt. eigenvalues -- 1.93740 1.94506 1.95733 1.96735 1.97372 Alpha virt. eigenvalues -- 1.98473 1.99764 2.00322 2.00714 2.01814 Alpha virt. eigenvalues -- 2.02573 2.03347 2.03871 2.05009 2.05828 Alpha virt. eigenvalues -- 2.06954 2.07240 2.07624 2.08037 2.08779 Alpha virt. eigenvalues -- 2.10699 2.11038 2.11160 2.13503 2.13973 Alpha virt. eigenvalues -- 2.15143 2.16269 2.16855 2.17731 2.18940 Alpha virt. eigenvalues -- 2.19434 2.19940 2.21439 2.22301 2.23544 Alpha virt. eigenvalues -- 2.23558 2.24418 2.24935 2.26528 2.27511 Alpha virt. eigenvalues -- 2.28488 2.29359 2.31048 2.32704 2.32838 Alpha virt. eigenvalues -- 2.34443 2.35015 2.35667 2.38322 2.39151 Alpha virt. eigenvalues -- 2.40199 2.40414 2.42364 2.44675 2.45933 Alpha virt. eigenvalues -- 2.46443 2.47914 2.49139 2.49848 2.50899 Alpha virt. eigenvalues -- 2.53419 2.54361 2.55147 2.56533 2.58854 Alpha virt. eigenvalues -- 2.60112 2.62062 2.63879 2.66712 2.68006 Alpha virt. eigenvalues -- 2.69816 2.71277 2.75015 2.77032 2.77773 Alpha virt. eigenvalues -- 2.78868 2.80707 2.82305 2.84463 2.86908 Alpha virt. eigenvalues -- 2.89484 2.92256 2.93696 2.94738 2.96099 Alpha virt. eigenvalues -- 2.97511 2.99810 3.02158 3.04015 3.06611 Alpha virt. eigenvalues -- 3.07463 3.08850 3.11833 3.13912 3.17150 Alpha virt. eigenvalues -- 3.19475 3.22402 3.25357 3.26064 3.29799 Alpha virt. eigenvalues -- 3.31128 3.32398 3.33773 3.33984 3.34928 Alpha virt. eigenvalues -- 3.35252 3.36919 3.39163 3.40330 3.42020 Alpha virt. eigenvalues -- 3.43447 3.44711 3.46273 3.47167 3.49135 Alpha virt. eigenvalues -- 3.49628 3.50644 3.51488 3.52987 3.53252 Alpha virt. eigenvalues -- 3.54260 3.54810 3.55646 3.56243 3.56824 Alpha virt. eigenvalues -- 3.58164 3.59619 3.61265 3.62928 3.63477 Alpha virt. eigenvalues -- 3.64497 3.64982 3.65832 3.67733 3.69454 Alpha virt. eigenvalues -- 3.69890 3.70466 3.72575 3.72969 3.74073 Alpha virt. eigenvalues -- 3.74888 3.75186 3.77072 3.77548 3.78115 Alpha virt. eigenvalues -- 3.80693 3.81024 3.82634 3.83076 3.83754 Alpha virt. eigenvalues -- 3.85297 3.86549 3.88392 3.88940 3.89353 Alpha virt. eigenvalues -- 3.90842 3.92068 3.93560 3.94653 3.95951 Alpha virt. eigenvalues -- 3.96387 3.98377 3.99310 4.01816 4.02099 Alpha virt. eigenvalues -- 4.03930 4.04422 4.05178 4.06605 4.07681 Alpha virt. eigenvalues -- 4.09550 4.10114 4.10984 4.11434 4.13458 Alpha virt. eigenvalues -- 4.13858 4.14264 4.16376 4.17513 4.18034 Alpha virt. eigenvalues -- 4.18682 4.21077 4.22336 4.24268 4.25148 Alpha virt. eigenvalues -- 4.25994 4.28056 4.29195 4.30813 4.32890 Alpha virt. eigenvalues -- 4.34119 4.34244 4.35765 4.38834 4.40054 Alpha virt. eigenvalues -- 4.40965 4.42587 4.43930 4.44054 4.46259 Alpha virt. eigenvalues -- 4.47736 4.47965 4.50064 4.51372 4.53335 Alpha virt. eigenvalues -- 4.54349 4.55000 4.55614 4.56531 4.57679 Alpha virt. eigenvalues -- 4.60915 4.61491 4.63031 4.63765 4.64419 Alpha virt. eigenvalues -- 4.65283 4.66230 4.68576 4.70182 4.71877 Alpha virt. eigenvalues -- 4.72504 4.74076 4.75876 4.76619 4.77959 Alpha virt. eigenvalues -- 4.79611 4.82624 4.82738 4.84736 4.85933 Alpha virt. eigenvalues -- 4.87582 4.89070 4.89952 4.91536 4.93074 Alpha virt. eigenvalues -- 4.95423 4.97258 4.97625 5.00559 5.01498 Alpha virt. eigenvalues -- 5.02990 5.03708 5.05562 5.06479 5.08340 Alpha virt. eigenvalues -- 5.10012 5.12068 5.12988 5.13570 5.15002 Alpha virt. eigenvalues -- 5.17606 5.18393 5.20002 5.20960 5.22391 Alpha virt. eigenvalues -- 5.23350 5.23749 5.24702 5.26138 5.27478 Alpha virt. eigenvalues -- 5.28895 5.29817 5.31955 5.34413 5.35681 Alpha virt. eigenvalues -- 5.36919 5.38182 5.40139 5.40981 5.42760 Alpha virt. eigenvalues -- 5.45696 5.46341 5.47420 5.50106 5.51617 Alpha virt. eigenvalues -- 5.54025 5.57410 5.58671 5.60070 5.63170 Alpha virt. eigenvalues -- 5.64996 5.67412 5.70245 5.74982 5.75524 Alpha virt. eigenvalues -- 5.77679 5.80378 5.82626 5.86906 5.88111 Alpha virt. eigenvalues -- 5.90737 5.91288 5.93780 5.94773 5.98824 Alpha virt. eigenvalues -- 6.00910 6.02493 6.03528 6.04358 6.06184 Alpha virt. eigenvalues -- 6.09234 6.16444 6.16881 6.21767 6.25795 Alpha virt. eigenvalues -- 6.27021 6.32727 6.39787 6.44032 6.46695 Alpha virt. eigenvalues -- 6.49751 6.55405 6.58382 6.59021 6.59408 Alpha virt. eigenvalues -- 6.63555 6.64655 6.65687 6.67722 6.69208 Alpha virt. eigenvalues -- 6.73049 6.73068 6.75313 6.76833 6.77827 Alpha virt. eigenvalues -- 6.79426 6.87218 6.92467 6.96833 7.02742 Alpha virt. eigenvalues -- 7.06745 7.08914 7.13468 7.17541 7.21442 Alpha virt. eigenvalues -- 7.23558 7.26517 7.31056 7.39284 7.44528 Alpha virt. eigenvalues -- 7.52290 7.64017 7.74286 7.88610 7.94394 Alpha virt. eigenvalues -- 8.23636 8.29962 13.03694 14.54295 16.33404 Alpha virt. eigenvalues -- 17.18006 17.34145 17.58469 17.98149 18.18300 Alpha virt. eigenvalues -- 19.16187 Beta occ. eigenvalues -- -19.35387 -19.29832 -19.26007 -10.35829 -10.34048 Beta occ. eigenvalues -- -10.29560 -10.29105 -10.28585 -10.28437 -1.25322 Beta occ. eigenvalues -- -1.13030 -0.94587 -0.90554 -0.85347 -0.79904 Beta occ. eigenvalues -- -0.77587 -0.70461 -0.66222 -0.59849 -0.58827 Beta occ. eigenvalues -- -0.57188 -0.55900 -0.54258 -0.53113 -0.51304 Beta occ. eigenvalues -- -0.49766 -0.48449 -0.46908 -0.46338 -0.45094 Beta occ. eigenvalues -- -0.44420 -0.42681 -0.41949 -0.39878 -0.36875 Beta occ. eigenvalues -- -0.34279 Beta virt. eigenvalues -- -0.02719 0.02461 0.03471 0.03636 0.04156 Beta virt. eigenvalues -- 0.05142 0.05469 0.05641 0.05918 0.06289 Beta virt. eigenvalues -- 0.07686 0.07818 0.08087 0.08530 0.10042 Beta virt. eigenvalues -- 0.10698 0.11068 0.11321 0.11566 0.12405 Beta virt. eigenvalues -- 0.12641 0.13308 0.13398 0.13775 0.13977 Beta virt. eigenvalues -- 0.14195 0.14650 0.14765 0.15576 0.15670 Beta virt. eigenvalues -- 0.16605 0.16983 0.17516 0.17821 0.18606 Beta virt. eigenvalues -- 0.18884 0.19269 0.19770 0.20938 0.21889 Beta virt. eigenvalues -- 0.21987 0.22511 0.22781 0.23000 0.23404 Beta virt. eigenvalues -- 0.23793 0.24314 0.24914 0.25336 0.25714 Beta virt. eigenvalues -- 0.26072 0.26824 0.27233 0.27366 0.27436 Beta virt. eigenvalues -- 0.27917 0.29095 0.29575 0.30202 0.30762 Beta virt. eigenvalues -- 0.30968 0.31585 0.31972 0.32292 0.33584 Beta virt. eigenvalues -- 0.34176 0.34359 0.34624 0.35159 0.35271 Beta virt. eigenvalues -- 0.36073 0.36220 0.36379 0.36891 0.37082 Beta virt. eigenvalues -- 0.37526 0.38432 0.38740 0.39104 0.39354 Beta virt. eigenvalues -- 0.39823 0.40361 0.40637 0.41141 0.41476 Beta virt. eigenvalues -- 0.41797 0.42351 0.42523 0.43183 0.43615 Beta virt. eigenvalues -- 0.43992 0.44407 0.44940 0.45354 0.45731 Beta virt. eigenvalues -- 0.46042 0.46485 0.47373 0.47703 0.48141 Beta virt. eigenvalues -- 0.48354 0.48896 0.49335 0.50250 0.50758 Beta virt. eigenvalues -- 0.51675 0.52265 0.52684 0.53038 0.53510 Beta virt. eigenvalues -- 0.53826 0.54080 0.54782 0.55248 0.56017 Beta virt. eigenvalues -- 0.56402 0.57582 0.57881 0.58185 0.58949 Beta virt. eigenvalues -- 0.59055 0.59434 0.59827 0.60832 0.61614 Beta virt. eigenvalues -- 0.61646 0.61980 0.62591 0.63764 0.63825 Beta virt. eigenvalues -- 0.64405 0.64644 0.66034 0.66791 0.67233 Beta virt. eigenvalues -- 0.67646 0.68943 0.69554 0.70133 0.70853 Beta virt. eigenvalues -- 0.71187 0.72071 0.73437 0.73740 0.74526 Beta virt. eigenvalues -- 0.75071 0.75817 0.75853 0.77000 0.77556 Beta virt. eigenvalues -- 0.78361 0.78623 0.79199 0.79962 0.80335 Beta virt. eigenvalues -- 0.80953 0.81540 0.81899 0.82278 0.82662 Beta virt. eigenvalues -- 0.83503 0.84204 0.84260 0.84489 0.85891 Beta virt. eigenvalues -- 0.86248 0.87138 0.87667 0.88040 0.88424 Beta virt. eigenvalues -- 0.88512 0.88884 0.89719 0.90692 0.91317 Beta virt. eigenvalues -- 0.91697 0.92466 0.92718 0.93129 0.94456 Beta virt. eigenvalues -- 0.94697 0.95565 0.95914 0.96649 0.97759 Beta virt. eigenvalues -- 0.98493 0.98935 0.99302 0.99673 1.00551 Beta virt. eigenvalues -- 1.01222 1.01503 1.01944 1.03144 1.03729 Beta virt. eigenvalues -- 1.04077 1.04413 1.05255 1.05897 1.06264 Beta virt. eigenvalues -- 1.06585 1.07511 1.07818 1.08560 1.09144 Beta virt. eigenvalues -- 1.10042 1.10490 1.11499 1.11979 1.12963 Beta virt. eigenvalues -- 1.13484 1.14038 1.14701 1.15488 1.16428 Beta virt. eigenvalues -- 1.16591 1.17115 1.17693 1.18217 1.19765 Beta virt. eigenvalues -- 1.20765 1.20784 1.21909 1.22312 1.22884 Beta virt. eigenvalues -- 1.23856 1.24536 1.25212 1.26027 1.26855 Beta virt. eigenvalues -- 1.27546 1.27794 1.29023 1.29825 1.30059 Beta virt. eigenvalues -- 1.31423 1.32148 1.32841 1.33963 1.35190 Beta virt. eigenvalues -- 1.36094 1.36599 1.36942 1.37572 1.37913 Beta virt. eigenvalues -- 1.38296 1.39233 1.39652 1.40034 1.40422 Beta virt. eigenvalues -- 1.41805 1.42412 1.42689 1.43458 1.44367 Beta virt. eigenvalues -- 1.45210 1.45956 1.46338 1.47086 1.48288 Beta virt. eigenvalues -- 1.49542 1.50511 1.51025 1.52010 1.52985 Beta virt. eigenvalues -- 1.53506 1.54026 1.54380 1.54988 1.55420 Beta virt. eigenvalues -- 1.56398 1.57395 1.57597 1.58380 1.59718 Beta virt. eigenvalues -- 1.59904 1.60419 1.60594 1.60922 1.61922 Beta virt. eigenvalues -- 1.62535 1.63402 1.63903 1.65356 1.65543 Beta virt. eigenvalues -- 1.66802 1.67299 1.67930 1.68908 1.69313 Beta virt. eigenvalues -- 1.69502 1.70153 1.70462 1.71353 1.71857 Beta virt. eigenvalues -- 1.72162 1.74338 1.74423 1.75840 1.76257 Beta virt. eigenvalues -- 1.76675 1.77787 1.78384 1.79590 1.80107 Beta virt. eigenvalues -- 1.80623 1.81205 1.81350 1.82005 1.82600 Beta virt. eigenvalues -- 1.83357 1.85445 1.86296 1.86648 1.87617 Beta virt. eigenvalues -- 1.87804 1.89551 1.91172 1.91470 1.91918 Beta virt. eigenvalues -- 1.92975 1.94015 1.94615 1.95778 1.96939 Beta virt. eigenvalues -- 1.97707 1.98696 1.99818 2.00363 2.01085 Beta virt. eigenvalues -- 2.01947 2.02641 2.03463 2.04053 2.05379 Beta virt. eigenvalues -- 2.05911 2.07182 2.07533 2.07764 2.08227 Beta virt. eigenvalues -- 2.08877 2.10847 2.11226 2.12016 2.13717 Beta virt. eigenvalues -- 2.14201 2.15348 2.16634 2.17651 2.18072 Beta virt. eigenvalues -- 2.19086 2.19598 2.20234 2.21848 2.22725 Beta virt. eigenvalues -- 2.23704 2.23866 2.24634 2.25242 2.26955 Beta virt. eigenvalues -- 2.27813 2.28643 2.29656 2.31199 2.32929 Beta virt. eigenvalues -- 2.33335 2.34735 2.35226 2.35840 2.38643 Beta virt. eigenvalues -- 2.39466 2.40301 2.40781 2.42613 2.44957 Beta virt. eigenvalues -- 2.46306 2.46720 2.48012 2.49186 2.50120 Beta virt. eigenvalues -- 2.51140 2.53656 2.54511 2.55429 2.56906 Beta virt. eigenvalues -- 2.58971 2.60523 2.62264 2.64009 2.66940 Beta virt. eigenvalues -- 2.68252 2.70267 2.71508 2.75241 2.77128 Beta virt. eigenvalues -- 2.77996 2.79047 2.80853 2.82449 2.84859 Beta virt. eigenvalues -- 2.86971 2.90000 2.92345 2.93939 2.95340 Beta virt. eigenvalues -- 2.96193 2.97698 2.99919 3.02766 3.04161 Beta virt. eigenvalues -- 3.06658 3.07532 3.08927 3.12321 3.14026 Beta virt. eigenvalues -- 3.17399 3.19690 3.23227 3.25474 3.26380 Beta virt. eigenvalues -- 3.30003 3.31464 3.32571 3.33845 3.34063 Beta virt. eigenvalues -- 3.35059 3.35304 3.36999 3.39291 3.40394 Beta virt. eigenvalues -- 3.42194 3.43521 3.44920 3.46321 3.47208 Beta virt. eigenvalues -- 3.49233 3.49687 3.50750 3.51520 3.53111 Beta virt. eigenvalues -- 3.53283 3.54409 3.54913 3.55667 3.56258 Beta virt. eigenvalues -- 3.56841 3.58219 3.59656 3.61316 3.62984 Beta virt. eigenvalues -- 3.63497 3.64577 3.64997 3.65867 3.67768 Beta virt. eigenvalues -- 3.69477 3.69927 3.70499 3.72623 3.73009 Beta virt. eigenvalues -- 3.74106 3.74915 3.75213 3.77098 3.77566 Beta virt. eigenvalues -- 3.78200 3.80721 3.81047 3.82694 3.83120 Beta virt. eigenvalues -- 3.83800 3.85328 3.86576 3.88455 3.88973 Beta virt. eigenvalues -- 3.89412 3.90873 3.92103 3.93614 3.94725 Beta virt. eigenvalues -- 3.96038 3.96432 3.98394 3.99330 4.01849 Beta virt. eigenvalues -- 4.02142 4.04009 4.04594 4.05255 4.06770 Beta virt. eigenvalues -- 4.07744 4.09615 4.10245 4.11309 4.11663 Beta virt. eigenvalues -- 4.13502 4.13915 4.14302 4.16487 4.17573 Beta virt. eigenvalues -- 4.18323 4.18830 4.21128 4.22612 4.24409 Beta virt. eigenvalues -- 4.25248 4.26392 4.28095 4.29457 4.31031 Beta virt. eigenvalues -- 4.32959 4.34236 4.34971 4.36247 4.39100 Beta virt. eigenvalues -- 4.40578 4.41204 4.42921 4.43983 4.44301 Beta virt. eigenvalues -- 4.46733 4.47946 4.48168 4.50332 4.51423 Beta virt. eigenvalues -- 4.53498 4.54471 4.55269 4.55835 4.56966 Beta virt. eigenvalues -- 4.57700 4.61165 4.61504 4.63391 4.63824 Beta virt. eigenvalues -- 4.64492 4.65335 4.66863 4.68651 4.70610 Beta virt. eigenvalues -- 4.72035 4.72584 4.74242 4.75983 4.76869 Beta virt. eigenvalues -- 4.78115 4.79682 4.82728 4.83046 4.84868 Beta virt. eigenvalues -- 4.85985 4.87677 4.89148 4.90059 4.91834 Beta virt. eigenvalues -- 4.93124 4.95504 4.97323 4.97712 5.00614 Beta virt. eigenvalues -- 5.01562 5.03035 5.03727 5.05604 5.06620 Beta virt. eigenvalues -- 5.08375 5.10035 5.12102 5.13009 5.13622 Beta virt. eigenvalues -- 5.15089 5.17651 5.18414 5.20075 5.21005 Beta virt. eigenvalues -- 5.22440 5.23398 5.23780 5.24718 5.26219 Beta virt. eigenvalues -- 5.27504 5.28926 5.29842 5.32004 5.34454 Beta virt. eigenvalues -- 5.35707 5.36934 5.38213 5.40175 5.41022 Beta virt. eigenvalues -- 5.42779 5.45718 5.46371 5.47463 5.50133 Beta virt. eigenvalues -- 5.51638 5.54058 5.57430 5.58698 5.60307 Beta virt. eigenvalues -- 5.63540 5.65032 5.67505 5.70333 5.75191 Beta virt. eigenvalues -- 5.75677 5.77724 5.80424 5.83203 5.86932 Beta virt. eigenvalues -- 5.88322 5.91415 5.92667 5.94417 5.95046 Beta virt. eigenvalues -- 5.98858 6.01206 6.02533 6.03747 6.05161 Beta virt. eigenvalues -- 6.06337 6.09292 6.17337 6.17931 6.24548 Beta virt. eigenvalues -- 6.29336 6.29769 6.33351 6.39971 6.46150 Beta virt. eigenvalues -- 6.48281 6.51446 6.55695 6.59091 6.59594 Beta virt. eigenvalues -- 6.60733 6.63716 6.65710 6.66222 6.68663 Beta virt. eigenvalues -- 6.70247 6.73242 6.73317 6.76936 6.79562 Beta virt. eigenvalues -- 6.81588 6.82665 6.88739 6.96490 6.99449 Beta virt. eigenvalues -- 7.02810 7.06849 7.12871 7.15269 7.18263 Beta virt. eigenvalues -- 7.21938 7.26277 7.26749 7.32520 7.40631 Beta virt. eigenvalues -- 7.46344 7.52300 7.64029 7.75326 7.89830 Beta virt. eigenvalues -- 7.94464 8.24615 8.29985 13.06654 14.55683 Beta virt. eigenvalues -- 16.33410 17.18008 17.34151 17.58469 17.98151 Beta virt. eigenvalues -- 18.18303 19.16188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.397862 0.475481 0.006850 -0.014455 -0.043544 -0.025510 2 C 0.475481 6.715190 0.437321 0.382873 -0.316460 0.027066 3 H 0.006850 0.437321 0.341846 0.006535 -0.018092 -0.012106 4 H -0.014455 0.382873 0.006535 0.371004 -0.020746 0.009737 5 C -0.043544 -0.316460 -0.018092 -0.020746 5.615115 -0.453637 6 C -0.025510 0.027066 -0.012106 0.009737 -0.453637 6.571753 7 H -0.005995 0.036835 0.000935 0.003085 -0.206438 0.467520 8 H -0.032596 -0.134730 -0.010781 0.001866 -0.045590 0.368150 9 C 0.001930 -0.017771 0.004950 -0.000313 0.163850 -0.247896 10 H -0.001158 0.002522 0.001076 -0.000345 -0.072165 0.002919 11 H 0.001045 0.003097 0.000563 -0.000012 0.034364 -0.117861 12 C 0.002628 0.000922 0.000843 -0.000618 -0.001461 0.126625 13 H -0.000141 -0.001647 -0.000101 -0.000030 -0.005263 0.032166 14 H -0.001541 -0.008534 -0.000163 0.000169 0.000497 -0.027393 15 C -0.007090 -0.103391 -0.019574 -0.016706 -0.171287 -0.042838 16 H -0.001536 -0.044599 -0.008960 0.000425 0.020979 -0.008471 17 H 0.001309 0.015865 0.001551 -0.001479 -0.079601 -0.048878 18 H -0.001611 -0.022977 -0.001847 -0.006766 -0.036254 0.001709 19 O 0.011346 0.048558 -0.000511 -0.004603 -0.455471 0.059212 20 H 0.004191 -0.008762 -0.000988 -0.000843 0.024950 -0.020159 21 O 0.000381 0.010577 0.000376 0.000324 0.019184 -0.021541 22 O 0.000282 0.000877 0.000082 -0.000003 -0.008928 0.021527 7 8 9 10 11 12 1 H -0.005995 -0.032596 0.001930 -0.001158 0.001045 0.002628 2 C 0.036835 -0.134730 -0.017771 0.002522 0.003097 0.000922 3 H 0.000935 -0.010781 0.004950 0.001076 0.000563 0.000843 4 H 0.003085 0.001866 -0.000313 -0.000345 -0.000012 -0.000618 5 C -0.206438 -0.045590 0.163850 -0.072165 0.034364 -0.001461 6 C 0.467520 0.368150 -0.247896 0.002919 -0.117861 0.126625 7 H 0.654444 -0.084028 -0.089538 0.043977 -0.050991 -0.015856 8 H -0.084028 0.592514 -0.059924 -0.010158 -0.007201 0.008610 9 C -0.089538 -0.059924 6.039365 0.377557 0.481982 -0.099304 10 H 0.043977 -0.010158 0.377557 0.506463 -0.100655 -0.058813 11 H -0.050991 -0.007201 0.481982 -0.100655 0.610511 -0.019559 12 C -0.015856 0.008610 -0.099304 -0.058813 -0.019559 5.864263 13 H -0.004455 0.012068 -0.042624 -0.000631 -0.035106 0.388650 14 H -0.000314 0.016338 0.007519 -0.004664 0.013655 0.267298 15 C -0.019532 0.036429 -0.043685 0.009952 -0.000167 -0.018341 16 H -0.015602 0.010071 0.005783 -0.011865 0.000187 0.001669 17 H 0.003571 -0.003896 -0.004436 0.001990 -0.001516 -0.003942 18 H -0.001086 0.001745 -0.001058 0.000665 0.000586 0.001723 19 O 0.016952 0.000081 0.016877 0.023261 -0.003466 -0.052450 20 H 0.000248 0.000171 0.003026 0.002205 -0.000260 -0.000960 21 O 0.007467 -0.068613 0.051754 0.002956 0.012457 -0.072928 22 O 0.010625 -0.007855 0.011040 0.019574 -0.047361 -0.060689 13 14 15 16 17 18 1 H -0.000141 -0.001541 -0.007090 -0.001536 0.001309 -0.001611 2 C -0.001647 -0.008534 -0.103391 -0.044599 0.015865 -0.022977 3 H -0.000101 -0.000163 -0.019574 -0.008960 0.001551 -0.001847 4 H -0.000030 0.000169 -0.016706 0.000425 -0.001479 -0.006766 5 C -0.005263 0.000497 -0.171287 0.020979 -0.079601 -0.036254 6 C 0.032166 -0.027393 -0.042838 -0.008471 -0.048878 0.001709 7 H -0.004455 -0.000314 -0.019532 -0.015602 0.003571 -0.001086 8 H 0.012068 0.016338 0.036429 0.010071 -0.003896 0.001745 9 C -0.042624 0.007519 -0.043685 0.005783 -0.004436 -0.001058 10 H -0.000631 -0.004664 0.009952 -0.011865 0.001990 0.000665 11 H -0.035106 0.013655 -0.000167 0.000187 -0.001516 0.000586 12 C 0.388650 0.267298 -0.018341 0.001669 -0.003942 0.001723 13 H 0.459814 -0.055853 0.000206 0.000424 0.000258 -0.000187 14 H -0.055853 0.395403 -0.001902 0.000357 -0.000567 0.000370 15 C 0.000206 -0.001902 6.408904 0.419147 0.417711 0.431265 16 H 0.000424 0.000357 0.419147 0.366277 -0.025469 0.017919 17 H 0.000258 -0.000567 0.417711 -0.025469 0.414971 -0.000892 18 H -0.000187 0.000370 0.431265 0.017919 -0.000892 0.341568 19 O -0.001024 -0.012753 0.089794 -0.005110 0.031322 -0.002163 20 H -0.000471 -0.002756 0.005385 -0.002745 0.007005 -0.000868 21 O -0.066345 0.067394 -0.001901 -0.000593 0.000264 -0.000178 22 O 0.014319 -0.006201 -0.000601 0.000001 -0.000009 -0.000104 19 20 21 22 1 H 0.011346 0.004191 0.000381 0.000282 2 C 0.048558 -0.008762 0.010577 0.000877 3 H -0.000511 -0.000988 0.000376 0.000082 4 H -0.004603 -0.000843 0.000324 -0.000003 5 C -0.455471 0.024950 0.019184 -0.008928 6 C 0.059212 -0.020159 -0.021541 0.021527 7 H 0.016952 0.000248 0.007467 0.010625 8 H 0.000081 0.000171 -0.068613 -0.007855 9 C 0.016877 0.003026 0.051754 0.011040 10 H 0.023261 0.002205 0.002956 0.019574 11 H -0.003466 -0.000260 0.012457 -0.047361 12 C -0.052450 -0.000960 -0.072928 -0.060689 13 H -0.001024 -0.000471 -0.066345 0.014319 14 H -0.012753 -0.002756 0.067394 -0.006201 15 C 0.089794 0.005385 -0.001901 -0.000601 16 H -0.005110 -0.002745 -0.000593 0.000001 17 H 0.031322 0.007005 0.000264 -0.000009 18 H -0.002163 -0.000868 -0.000178 -0.000104 19 O 8.729170 0.208131 -0.003739 0.000224 20 H 0.208131 0.686341 0.000391 -0.000006 21 O -0.003739 0.000391 8.487398 -0.235070 22 O 0.000224 -0.000006 -0.235070 8.651962 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000279 -0.001431 -0.000010 -0.000525 -0.001335 0.000835 2 C -0.001431 -0.010605 -0.001431 -0.000041 0.001216 0.003453 3 H -0.000010 -0.001431 -0.000023 -0.000175 0.000993 0.000092 4 H -0.000525 -0.000041 -0.000175 0.001809 -0.000468 -0.000761 5 C -0.001335 0.001216 0.000993 -0.000468 0.080220 -0.018496 6 C 0.000835 0.003453 0.000092 -0.000761 -0.018496 0.015517 7 H 0.000777 0.003542 0.000078 -0.000302 -0.035688 0.000401 8 H 0.001576 0.007031 0.000473 -0.000029 -0.011920 -0.002338 9 C -0.000647 -0.005982 -0.000301 0.000373 0.020654 -0.009164 10 H 0.000237 0.002904 0.000110 0.000020 -0.024715 -0.003004 11 H -0.000335 -0.003243 -0.000156 -0.000019 0.016378 0.007305 12 C 0.000216 0.000572 0.000076 -0.000077 -0.004789 0.001132 13 H 0.000080 0.000520 0.000024 0.000016 0.001273 -0.003010 14 H 0.000238 0.001112 0.000045 0.000018 -0.001802 0.000752 15 C 0.000032 0.002548 0.000209 0.000209 -0.005266 0.000986 16 H 0.000034 0.000834 0.000119 0.000219 0.002200 -0.001321 17 H -0.000028 -0.000534 -0.000093 -0.000004 -0.002828 0.001024 18 H -0.000009 0.000086 0.000077 -0.000168 -0.000742 0.000522 19 O 0.000309 0.001116 -0.000075 -0.000094 -0.016012 0.001967 20 H 0.000047 -0.000415 -0.000010 -0.000047 0.000416 0.000124 21 O -0.000498 -0.002568 -0.000104 -0.000016 0.009114 0.001543 22 O 0.000035 0.000489 0.000019 0.000006 -0.004546 0.004704 7 8 9 10 11 12 1 H 0.000777 0.001576 -0.000647 0.000237 -0.000335 0.000216 2 C 0.003542 0.007031 -0.005982 0.002904 -0.003243 0.000572 3 H 0.000078 0.000473 -0.000301 0.000110 -0.000156 0.000076 4 H -0.000302 -0.000029 0.000373 0.000020 -0.000019 -0.000077 5 C -0.035688 -0.011920 0.020654 -0.024715 0.016378 -0.004789 6 C 0.000401 -0.002338 -0.009164 -0.003004 0.007305 0.001132 7 H 0.031033 0.004006 -0.006692 0.012991 -0.013048 0.002234 8 H 0.004006 -0.012017 0.008972 0.000691 0.002702 -0.000115 9 C -0.006692 0.008972 0.044329 -0.015346 -0.007004 -0.003920 10 H 0.012991 0.000691 -0.015346 0.042179 -0.021760 0.001682 11 H -0.013048 0.002702 -0.007004 -0.021760 0.014675 -0.002181 12 C 0.002234 -0.000115 -0.003920 0.001682 -0.002181 -0.028318 13 H 0.000001 -0.001825 0.002195 -0.004606 0.007438 0.010595 14 H 0.000829 -0.000764 0.002310 0.000147 -0.002237 0.002646 15 C 0.000786 -0.000792 -0.001038 0.002980 -0.000498 -0.000251 16 H -0.001538 -0.000447 0.002273 -0.001118 0.000564 -0.000358 17 H 0.000811 0.000447 -0.001021 0.000277 -0.000508 0.000059 18 H 0.000173 -0.000099 -0.000147 0.000173 0.000071 0.000077 19 O 0.003100 0.001594 -0.002970 0.006318 -0.002640 -0.001044 20 H -0.000157 0.000102 0.000177 -0.000440 0.000160 0.000234 21 O -0.005525 0.003498 -0.009768 -0.005068 0.007566 -0.000760 22 O 0.002870 0.001772 0.003000 0.002548 -0.008830 0.004003 13 14 15 16 17 18 1 H 0.000080 0.000238 0.000032 0.000034 -0.000028 -0.000009 2 C 0.000520 0.001112 0.002548 0.000834 -0.000534 0.000086 3 H 0.000024 0.000045 0.000209 0.000119 -0.000093 0.000077 4 H 0.000016 0.000018 0.000209 0.000219 -0.000004 -0.000168 5 C 0.001273 -0.001802 -0.005266 0.002200 -0.002828 -0.000742 6 C -0.003010 0.000752 0.000986 -0.001321 0.001024 0.000522 7 H 0.000001 0.000829 0.000786 -0.001538 0.000811 0.000173 8 H -0.001825 -0.000764 -0.000792 -0.000447 0.000447 -0.000099 9 C 0.002195 0.002310 -0.001038 0.002273 -0.001021 -0.000147 10 H -0.004606 0.000147 0.002980 -0.001118 0.000277 0.000173 11 H 0.007438 -0.002237 -0.000498 0.000564 -0.000508 0.000071 12 C 0.010595 0.002646 -0.000251 -0.000358 0.000059 0.000077 13 H -0.000975 -0.003031 -0.000312 -0.000080 0.000043 -0.000009 14 H -0.003031 0.001537 -0.000385 -0.000096 0.000252 -0.000030 15 C -0.000312 -0.000385 -0.000606 -0.001211 0.001046 -0.000228 16 H -0.000080 -0.000096 -0.001211 0.000631 0.000134 -0.000427 17 H 0.000043 0.000252 0.001046 0.000134 0.000552 -0.000292 18 H -0.000009 -0.000030 -0.000228 -0.000427 -0.000292 0.000862 19 O -0.000044 -0.000463 0.001501 -0.000336 0.000501 0.000092 20 H 0.000010 0.000166 0.000125 0.000056 -0.000069 0.000064 21 O -0.006960 0.001514 0.000159 0.000085 -0.000068 0.000044 22 O -0.002612 0.001312 0.000246 0.000026 0.000047 -0.000006 19 20 21 22 1 H 0.000309 0.000047 -0.000498 0.000035 2 C 0.001116 -0.000415 -0.002568 0.000489 3 H -0.000075 -0.000010 -0.000104 0.000019 4 H -0.000094 -0.000047 -0.000016 0.000006 5 C -0.016012 0.000416 0.009114 -0.004546 6 C 0.001967 0.000124 0.001543 0.004704 7 H 0.003100 -0.000157 -0.005525 0.002870 8 H 0.001594 0.000102 0.003498 0.001772 9 C -0.002970 0.000177 -0.009768 0.003000 10 H 0.006318 -0.000440 -0.005068 0.002548 11 H -0.002640 0.000160 0.007566 -0.008830 12 C -0.001044 0.000234 -0.000760 0.004003 13 H -0.000044 0.000010 -0.006960 -0.002612 14 H -0.000463 0.000166 0.001514 0.001312 15 C 0.001501 0.000125 0.000159 0.000246 16 H -0.000336 0.000056 0.000085 0.000026 17 H 0.000501 -0.000069 -0.000068 0.000047 18 H 0.000092 0.000064 0.000044 -0.000006 19 O 0.007204 -0.000495 -0.000775 0.000315 20 H -0.000495 0.000075 -0.000028 -0.000032 21 O -0.000775 -0.000028 0.447762 -0.152468 22 O 0.000315 -0.000032 -0.152468 0.856328 Mulliken charges and spin densities: 1 2 1 H 0.231872 -0.000125 2 C -1.498311 -0.000826 3 H 0.270194 -0.000064 4 H 0.290902 -0.000055 5 C 2.055996 0.003857 6 C -0.662097 0.002262 7 H 0.248176 0.000681 8 H 0.417328 0.002517 9 C -0.559087 0.020283 10 H 0.265338 -0.002801 11 H 0.225709 -0.005602 12 C -0.258312 -0.018286 13 H 0.305974 -0.001267 14 H 0.353643 0.004070 15 C -1.371779 0.000241 16 H 0.281709 0.000244 17 H 0.274868 -0.000252 18 H 0.278441 0.000085 19 O -0.693637 -0.000930 20 H 0.096773 0.000063 21 O -0.190014 0.286678 22 O -0.363686 0.709227 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.705343 -0.001070 5 C 2.055996 0.003857 6 C 0.003407 0.005459 9 C -0.068040 0.011880 12 C 0.401305 -0.015483 15 C -0.536761 0.000318 19 O -0.596864 -0.000866 21 O -0.190014 0.286678 22 O -0.363686 0.709227 Electronic spatial extent (au): = 1633.2265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0688 Y= 1.4332 Z= 0.3318 Tot= 4.3266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9351 YY= -56.2456 ZZ= -54.0122 XY= 4.1422 XZ= 0.8961 YZ= 0.4022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5375 YY= 1.1521 ZZ= 3.3854 XY= 4.1422 XZ= 0.8961 YZ= 0.4022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.3174 YYY= -2.4233 ZZZ= 8.4453 XYY= 5.3394 XXY= 7.8029 XXZ= 18.6529 XZZ= -0.7391 YZZ= -1.0408 YYZ= 2.0099 XYZ= 1.8888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1620.6262 YYYY= -315.1039 ZZZZ= -231.3856 XXXY= 27.2747 XXXZ= -5.0236 YYYX= -4.5632 YYYZ= 1.2458 ZZZX= -20.7575 ZZZY= -5.1818 XXYY= -314.1632 XXZZ= -269.6200 YYZZ= -98.3868 XXYZ= -2.0414 YYXZ= -1.5653 ZZXY= 1.2635 N-N= 4.898547755502D+02 E-N=-2.059841290682D+03 KE= 4.590168185584D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00373 0.00133 0.00125 2 C(13) -0.00004 -0.04315 -0.01540 -0.01439 3 H(1) 0.00000 0.00051 0.00018 0.00017 4 H(1) 0.00000 -0.01620 -0.00578 -0.00540 5 C(13) 0.00016 0.17554 0.06264 0.05855 6 C(13) -0.00018 -0.20588 -0.07346 -0.06867 7 H(1) 0.00007 0.32114 0.11459 0.10712 8 H(1) -0.00002 -0.08417 -0.03003 -0.02808 9 C(13) 0.00549 6.16797 2.20088 2.05741 10 H(1) -0.00035 -1.57454 -0.56183 -0.52521 11 H(1) -0.00025 -1.13801 -0.40607 -0.37960 12 C(13) -0.01014 -11.39933 -4.06756 -3.80241 13 H(1) 0.00320 14.28884 5.09861 4.76625 14 H(1) 0.00021 0.91793 0.32754 0.30619 15 C(13) 0.00006 0.06487 0.02315 0.02164 16 H(1) 0.00000 -0.00400 -0.00143 -0.00134 17 H(1) 0.00000 0.02226 0.00794 0.00743 18 H(1) 0.00001 0.05906 0.02107 0.01970 19 O(17) -0.00006 0.03600 0.01284 0.01201 20 H(1) 0.00000 0.00204 0.00073 0.00068 21 O(17) 0.04120 -24.97804 -8.91279 -8.33178 22 O(17) 0.03878 -23.50764 -8.38811 -7.84130 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001619 -0.000638 -0.000981 2 Atom 0.001597 -0.000787 -0.000811 3 Atom 0.001210 -0.000634 -0.000576 4 Atom 0.001023 -0.000500 -0.000523 5 Atom 0.003092 -0.001550 -0.001542 6 Atom 0.006026 -0.003094 -0.002932 7 Atom 0.002873 -0.001960 -0.000913 8 Atom 0.008277 -0.004470 -0.003807 9 Atom -0.002006 -0.007181 0.009186 10 Atom 0.001116 0.001667 -0.002783 11 Atom 0.003844 -0.000041 -0.003803 12 Atom 0.002332 0.002800 -0.005132 13 Atom -0.006277 0.009400 -0.003123 14 Atom 0.004545 -0.005201 0.000657 15 Atom 0.001429 -0.000622 -0.000807 16 Atom 0.001071 -0.000492 -0.000579 17 Atom 0.001175 -0.000308 -0.000867 18 Atom 0.000916 -0.000422 -0.000494 19 Atom 0.002664 -0.001528 -0.001136 20 Atom 0.001408 -0.000909 -0.000499 21 Atom 0.077935 -0.686154 0.608219 22 Atom 0.161157 -1.324505 1.163348 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000979 0.000039 0.000012 2 Atom 0.000385 0.000110 0.000009 3 Atom 0.000294 0.000417 0.000062 4 Atom 0.000225 -0.000084 -0.000016 5 Atom -0.000346 -0.000255 -0.000005 6 Atom -0.001722 0.001998 -0.000100 7 Atom -0.000630 0.002438 -0.000334 8 Atom 0.002923 0.003756 0.000671 9 Atom -0.011814 0.011610 -0.012062 10 Atom -0.004999 -0.000026 0.000191 11 Atom -0.009267 0.004072 -0.005651 12 Atom -0.012762 -0.006687 0.003260 13 Atom -0.007547 -0.005533 0.009864 14 Atom -0.005795 -0.009562 0.005729 15 Atom -0.000694 0.000010 -0.000020 16 Atom -0.000520 0.000320 -0.000106 17 Atom -0.001089 -0.000146 0.000061 18 Atom -0.000363 -0.000132 0.000026 19 Atom -0.000648 -0.001536 -0.000011 20 Atom -0.000101 -0.000961 0.000025 21 Atom 0.266963 1.138707 0.409637 22 Atom 0.532444 2.134007 0.678597 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.535 -0.191 -0.179 -0.3486 0.9294 0.1208 1 H(1) Bbb -0.0010 -0.524 -0.187 -0.175 0.0296 -0.1179 0.9926 Bcc 0.0020 1.059 0.378 0.353 0.9368 0.3496 0.0135 Baa -0.0008 -0.114 -0.041 -0.038 -0.1614 0.9570 0.2409 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.0051 -0.2449 0.9695 Bcc 0.0017 0.223 0.080 0.074 0.9869 0.1553 0.0444 Baa -0.0007 -0.363 -0.129 -0.121 -0.1946 0.9591 0.2055 3 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 -0.1744 -0.2400 0.9550 Bcc 0.0013 0.719 0.257 0.240 0.9652 0.1500 0.2140 Baa -0.0005 -0.285 -0.102 -0.095 -0.0979 0.8623 0.4968 4 H(1) Bbb -0.0005 -0.280 -0.100 -0.094 0.1174 -0.4857 0.8662 Bcc 0.0011 0.566 0.202 0.189 0.9882 0.1431 -0.0537 Baa -0.0016 -0.214 -0.076 -0.071 0.0914 0.8256 0.5568 5 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 0.0039 -0.5594 0.8289 Bcc 0.0031 0.420 0.150 0.140 0.9958 -0.0736 -0.0543 Baa -0.0036 -0.487 -0.174 -0.163 0.2615 0.7184 -0.6447 6 C(13) Bbb -0.0031 -0.418 -0.149 -0.139 -0.0342 0.6744 0.7376 Bcc 0.0067 0.905 0.323 0.302 0.9646 -0.1708 0.2009 Baa -0.0021 -1.128 -0.403 -0.376 -0.3860 0.3086 0.8693 7 H(1) Bbb -0.0020 -1.086 -0.388 -0.362 0.2356 0.9441 -0.2305 Bcc 0.0042 2.214 0.790 0.739 0.8919 -0.1158 0.4372 Baa -0.0052 -2.759 -0.985 -0.920 -0.2997 0.8669 0.3984 8 H(1) Bbb -0.0048 -2.560 -0.914 -0.854 -0.1503 -0.4553 0.8776 Bcc 0.0100 5.320 1.898 1.774 0.9421 0.2031 0.2667 Baa -0.0170 -2.280 -0.813 -0.760 0.5439 0.8274 0.1401 9 C(13) Bbb -0.0080 -1.079 -0.385 -0.360 -0.6646 0.3228 0.6739 Bcc 0.0250 3.359 1.198 1.120 0.5124 -0.4596 0.7254 Baa -0.0036 -1.937 -0.691 -0.646 0.7185 0.6828 -0.1321 10 H(1) Bbb -0.0028 -1.479 -0.528 -0.493 0.1075 0.0785 0.9911 Bcc 0.0064 3.415 1.219 1.139 -0.6871 0.7263 0.0170 Baa -0.0088 -4.684 -1.671 -1.562 0.3748 0.7500 0.5451 11 H(1) Bbb -0.0052 -2.754 -0.983 -0.919 -0.6012 -0.2509 0.7586 Bcc 0.0139 7.438 2.654 2.481 0.7057 -0.6120 0.3569 Baa -0.0115 -1.550 -0.553 -0.517 0.7089 0.5231 0.4731 12 C(13) Bbb -0.0060 -0.802 -0.286 -0.267 -0.1573 -0.5367 0.8290 Bcc 0.0175 2.351 0.839 0.784 0.6876 -0.6621 -0.2982 Baa -0.0105 -5.578 -1.990 -1.861 0.8062 0.0125 0.5915 13 H(1) Bbb -0.0079 -4.202 -1.499 -1.402 -0.4745 -0.5836 0.6590 Bcc 0.0183 9.780 3.490 3.262 -0.3535 0.8119 0.4645 Baa -0.0087 -4.646 -1.658 -1.550 -0.0134 0.8468 -0.5318 14 H(1) Bbb -0.0068 -3.643 -1.300 -1.215 0.7009 0.3873 0.5990 Bcc 0.0155 8.289 2.958 2.765 0.7131 -0.3647 -0.5987 Baa -0.0008 -0.113 -0.040 -0.038 0.2640 0.8700 0.4164 15 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 -0.1277 -0.3964 0.9092 Bcc 0.0016 0.220 0.079 0.073 0.9560 -0.2932 0.0064 Baa -0.0007 -0.349 -0.125 -0.116 0.1584 0.8422 0.5153 16 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 -0.2966 -0.4572 0.8384 Bcc 0.0013 0.688 0.245 0.229 0.9418 -0.2856 0.1774 Baa -0.0009 -0.477 -0.170 -0.159 0.4008 0.6792 0.6149 17 H(1) Bbb -0.0009 -0.462 -0.165 -0.154 -0.2462 -0.5666 0.7863 Bcc 0.0018 0.939 0.335 0.313 0.8825 -0.4665 -0.0599 Baa -0.0005 -0.276 -0.099 -0.092 0.2563 0.8364 0.4845 18 H(1) Bbb -0.0005 -0.268 -0.096 -0.089 -0.0448 -0.4905 0.8703 Bcc 0.0010 0.544 0.194 0.182 0.9656 -0.2448 -0.0882 Baa -0.0019 0.135 0.048 0.045 0.3267 0.6421 0.6935 19 O(17) Bbb -0.0014 0.102 0.037 0.034 -0.1220 0.7563 -0.6428 Bcc 0.0033 -0.238 -0.085 -0.079 0.9372 -0.1254 -0.3254 Baa -0.0009 -0.492 -0.176 -0.164 0.2425 0.8311 0.5004 20 H(1) Bbb -0.0009 -0.475 -0.169 -0.158 0.3004 -0.5548 0.7759 Bcc 0.0018 0.967 0.345 0.323 0.9225 -0.0378 -0.3842 Baa -0.8559 61.936 22.100 20.659 -0.5817 -0.5441 0.6046 21 O(17) Bbb -0.7593 54.944 19.605 18.327 -0.5434 0.8131 0.2089 Bcc 1.6153 -116.879 -41.705 -38.987 0.6053 0.2070 0.7686 Baa -1.5303 110.729 39.511 36.935 0.7646 0.1136 -0.6344 22 O(17) Bbb -1.4951 108.182 38.602 36.086 -0.2108 0.9743 -0.0795 Bcc 3.0253 -218.911 -78.113 -73.021 0.6090 0.1945 0.7689 --------------------------------------------------------------------------------- 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 0.001146824 0.002912404 0.000435872 2 6 -0.000880492 0.001271839 -0.000139417 3 1 -0.001191252 0.000460107 -0.002941738 4 1 -0.002846826 0.000658950 0.001364186 5 6 -0.001441795 -0.000096431 -0.004854152 6 6 0.000405219 0.000882884 -0.000751041 7 1 -0.000751778 -0.000308053 -0.003111012 8 1 0.001234953 0.002675892 -0.000201196 9 6 0.000436516 -0.000918830 -0.001062578 10 1 -0.001079371 -0.003022549 0.000530244 11 1 0.002036927 -0.000826231 -0.002558206 12 6 -0.002957032 -0.004662502 0.003661989 13 1 0.002325163 -0.002000730 0.000877219 14 1 -0.001267320 0.001095664 0.002442353 15 6 -0.000813005 -0.001321822 0.000147494 16 1 -0.001276463 -0.000918994 -0.002862678 17 1 0.001157643 -0.002718975 0.000729305 18 1 -0.002850221 -0.000543078 0.001450330 19 8 0.008810272 0.000102270 0.003421913 20 1 -0.006561710 0.000620782 0.005878434 21 8 -0.009510250 0.010290622 0.010898223 22 8 0.015873997 -0.003633220 -0.013355542 ------------------------------------------------------------------- Cartesian Forces: Max 0.015873997 RMS 0.004128915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021010764 RMS 0.003133350 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 0.00230 0.00273 0.00286 0.00428 Eigenvalues --- 0.00800 0.01081 0.03031 0.03282 0.04328 Eigenvalues --- 0.04648 0.04726 0.05003 0.05372 0.05391 Eigenvalues --- 0.05482 0.05539 0.05540 0.05912 0.06413 Eigenvalues --- 0.08733 0.09004 0.11684 0.12477 0.12689 Eigenvalues --- 0.13772 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16495 Eigenvalues --- 0.21944 0.21993 0.22111 0.25000 0.28247 Eigenvalues --- 0.28428 0.28765 0.28853 0.29840 0.34001 Eigenvalues --- 0.34043 0.34082 0.34097 0.34102 0.34135 Eigenvalues --- 0.34186 0.34189 0.34338 0.34423 0.34441 Eigenvalues --- 0.34784 0.36056 0.38746 0.54027 0.60892 RFO step: Lambda=-2.68473164D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02665801 RMS(Int)= 0.00008935 Iteration 2 RMS(Cart)= 0.00011054 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06763 -0.00312 0.00000 -0.00901 -0.00901 2.05863 R2 2.07012 -0.00314 0.00000 -0.00911 -0.00911 2.06101 R3 2.07328 -0.00315 0.00000 -0.00918 -0.00918 2.06409 R4 2.90312 -0.00662 0.00000 -0.02274 -0.02274 2.88037 R5 2.91602 -0.00710 0.00000 -0.02491 -0.02491 2.89112 R6 2.90496 -0.00668 0.00000 -0.02302 -0.02302 2.88194 R7 2.73294 -0.00959 0.00000 -0.02457 -0.02457 2.70837 R8 2.07193 -0.00321 0.00000 -0.00935 -0.00935 2.06258 R9 2.07158 -0.00293 0.00000 -0.00853 -0.00853 2.06305 R10 2.91213 -0.00692 0.00000 -0.02410 -0.02410 2.88803 R11 2.07167 -0.00323 0.00000 -0.00940 -0.00940 2.06227 R12 2.07102 -0.00336 0.00000 -0.00977 -0.00977 2.06126 R13 2.88284 -0.00638 0.00000 -0.02117 -0.02117 2.86167 R14 2.06592 -0.00316 0.00000 -0.00909 -0.00909 2.05683 R15 2.06027 -0.00294 0.00000 -0.00839 -0.00839 2.05188 R16 2.77295 -0.00943 0.00000 -0.02596 -0.02596 2.74699 R17 2.07017 -0.00319 0.00000 -0.00925 -0.00925 2.06092 R18 2.06622 -0.00300 0.00000 -0.00864 -0.00864 2.05758 R19 2.07258 -0.00317 0.00000 -0.00923 -0.00923 2.06335 R20 1.82707 -0.00876 0.00000 -0.01614 -0.01614 1.81093 R21 2.50242 -0.02101 0.00000 -0.03435 -0.03435 2.46806 A1 1.89421 0.00057 0.00000 0.00335 0.00335 1.89756 A2 1.89033 0.00064 0.00000 0.00425 0.00424 1.89457 A3 1.92566 -0.00043 0.00000 -0.00256 -0.00256 1.92310 A4 1.87750 0.00073 0.00000 0.00433 0.00431 1.88182 A5 1.94065 -0.00068 0.00000 -0.00432 -0.00433 1.93633 A6 1.93385 -0.00075 0.00000 -0.00452 -0.00453 1.92932 A7 1.91141 -0.00009 0.00000 -0.00181 -0.00182 1.90958 A8 1.92405 0.00017 0.00000 -0.00099 -0.00100 1.92305 A9 1.90757 -0.00005 0.00000 0.00186 0.00186 1.90943 A10 1.95821 -0.00043 0.00000 -0.00456 -0.00457 1.95364 A11 1.85351 0.00040 0.00000 0.00463 0.00464 1.85814 A12 1.90739 0.00001 0.00000 0.00121 0.00122 1.90861 A13 1.86710 0.00062 0.00000 0.00189 0.00189 1.86898 A14 1.89191 0.00050 0.00000 0.00089 0.00089 1.89280 A15 2.04294 -0.00209 0.00000 -0.01077 -0.01078 2.03216 A16 1.85394 -0.00017 0.00000 0.00428 0.00426 1.85820 A17 1.89825 0.00055 0.00000 0.00188 0.00187 1.90012 A18 1.90076 0.00073 0.00000 0.00316 0.00314 1.90390 A19 1.93792 0.00039 0.00000 0.00103 0.00103 1.93895 A20 1.90976 0.00025 0.00000 -0.00022 -0.00022 1.90954 A21 2.00732 -0.00156 0.00000 -0.00828 -0.00829 1.99904 A22 1.85358 -0.00006 0.00000 0.00427 0.00427 1.85785 A23 1.87408 0.00051 0.00000 0.00188 0.00188 1.87596 A24 1.87394 0.00058 0.00000 0.00234 0.00232 1.87627 A25 1.94979 -0.00022 0.00000 -0.00256 -0.00256 1.94723 A26 1.95871 0.00008 0.00000 -0.00065 -0.00065 1.95806 A27 1.94084 -0.00116 0.00000 -0.00515 -0.00515 1.93569 A28 1.93887 0.00004 0.00000 0.00095 0.00095 1.93981 A29 1.86012 0.00080 0.00000 0.00523 0.00522 1.86534 A30 1.80821 0.00051 0.00000 0.00278 0.00277 1.81098 A31 1.93968 -0.00073 0.00000 -0.00456 -0.00457 1.93511 A32 1.94410 -0.00045 0.00000 -0.00287 -0.00287 1.94123 A33 1.92671 -0.00073 0.00000 -0.00433 -0.00433 1.92238 A34 1.89370 0.00061 0.00000 0.00353 0.00352 1.89722 A35 1.87748 0.00078 0.00000 0.00494 0.00493 1.88241 A36 1.87981 0.00063 0.00000 0.00393 0.00392 1.88373 A37 1.89841 -0.00198 0.00000 -0.01215 -0.01215 1.88626 A38 1.95070 -0.00356 0.00000 -0.01409 -0.01409 1.93661 D1 1.03624 0.00028 0.00000 0.00541 0.00541 1.04165 D2 -3.08432 -0.00020 0.00000 -0.00225 -0.00225 -3.08656 D3 -0.98755 -0.00012 0.00000 -0.00019 -0.00019 -0.98774 D4 -1.06645 0.00030 0.00000 0.00574 0.00574 -1.06071 D5 1.09618 -0.00018 0.00000 -0.00192 -0.00192 1.09426 D6 -3.09024 -0.00010 0.00000 0.00014 0.00014 -3.09010 D7 3.12963 0.00032 0.00000 0.00613 0.00613 3.13575 D8 -0.99093 -0.00016 0.00000 -0.00153 -0.00153 -0.99246 D9 1.10583 -0.00008 0.00000 0.00053 0.00053 1.10636 D10 1.15338 0.00005 0.00000 -0.01154 -0.01154 1.14184 D11 -0.83920 -0.00031 0.00000 -0.01788 -0.01787 -0.85707 D12 -2.99628 -0.00016 0.00000 -0.01491 -0.01491 -3.01119 D13 -0.98908 0.00018 0.00000 -0.00587 -0.00588 -0.99496 D14 -2.98166 -0.00018 0.00000 -0.01221 -0.01221 -2.99387 D15 1.14444 -0.00003 0.00000 -0.00924 -0.00925 1.13519 D16 -3.07195 0.00017 0.00000 -0.00770 -0.00770 -3.07966 D17 1.21866 -0.00019 0.00000 -0.01404 -0.01404 1.20462 D18 -0.93843 -0.00005 0.00000 -0.01107 -0.01107 -0.94950 D19 -1.07647 0.00009 0.00000 0.00108 0.00108 -1.07539 D20 3.09283 0.00012 0.00000 0.00171 0.00170 3.09453 D21 1.00529 0.00011 0.00000 0.00150 0.00150 1.00679 D22 1.05883 -0.00020 0.00000 -0.00511 -0.00511 1.05371 D23 -1.05506 -0.00017 0.00000 -0.00449 -0.00449 -1.05955 D24 3.14059 -0.00018 0.00000 -0.00469 -0.00469 3.13590 D25 3.10984 0.00003 0.00000 -0.00137 -0.00137 3.10848 D26 0.99596 0.00007 0.00000 -0.00074 -0.00074 0.99522 D27 -1.09158 0.00006 0.00000 -0.00094 -0.00094 -1.09252 D28 -1.01667 -0.00006 0.00000 -0.00194 -0.00194 -1.01861 D29 -3.07707 -0.00015 0.00000 -0.00333 -0.00333 -3.08040 D30 1.09028 0.00013 0.00000 -0.00126 -0.00126 1.08902 D31 -0.68779 0.00015 0.00000 0.00374 0.00374 -0.68405 D32 -2.72824 -0.00016 0.00000 -0.00197 -0.00196 -2.73020 D33 1.44457 -0.00003 0.00000 0.00087 0.00087 1.44544 D34 1.42953 -0.00007 0.00000 0.00014 0.00014 1.42966 D35 -0.61092 -0.00038 0.00000 -0.00556 -0.00556 -0.61649 D36 -2.72131 -0.00024 0.00000 -0.00272 -0.00273 -2.72403 D37 -2.84035 0.00042 0.00000 0.00793 0.00793 -2.83242 D38 1.40239 0.00011 0.00000 0.00222 0.00223 1.40462 D39 -0.70800 0.00024 0.00000 0.00506 0.00507 -0.70293 D40 -3.06691 -0.00004 0.00000 -0.00729 -0.00729 -3.07420 D41 -0.87601 -0.00009 0.00000 -0.00854 -0.00854 -0.88456 D42 1.14040 -0.00013 0.00000 -0.00876 -0.00876 1.13164 D43 -0.90050 -0.00022 0.00000 -0.01024 -0.01024 -0.91073 D44 1.29040 -0.00026 0.00000 -0.01148 -0.01149 1.27891 D45 -2.97637 -0.00031 0.00000 -0.01171 -0.01171 -2.98808 D46 1.08644 0.00023 0.00000 -0.00328 -0.00328 1.08316 D47 -3.00585 0.00019 0.00000 -0.00453 -0.00453 -3.01038 D48 -0.98944 0.00014 0.00000 -0.00475 -0.00475 -0.99419 D49 1.26686 -0.00030 0.00000 -0.02102 -0.02102 1.24583 D50 -0.86199 0.00013 0.00000 -0.01819 -0.01818 -0.88017 D51 -2.90885 -0.00049 0.00000 -0.02278 -0.02279 -2.93163 Item Value Threshold Converged? Maximum Force 0.021011 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.140605 0.001800 NO RMS Displacement 0.026617 0.001200 NO Predicted change in Energy=-1.356999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.884475 -2.232529 0.197916 2 6 0 2.429324 -1.309123 0.390804 3 1 0 2.704176 -1.278679 1.445805 4 1 0 3.351377 -1.320918 -0.194631 5 6 0 1.573113 -0.105123 0.015893 6 6 0 0.286612 -0.118520 0.843764 7 1 0 0.574654 0.027753 1.886330 8 1 0 -0.154010 -1.115422 0.781385 9 6 0 -0.771808 0.919736 0.473079 10 1 0 -0.311837 1.876635 0.220650 11 1 0 -1.415760 1.104165 1.333944 12 6 0 -1.662756 0.523481 -0.685533 13 1 0 -2.352074 1.322634 -0.951738 14 1 0 -1.091427 0.195373 -1.548613 15 6 0 2.363546 1.184238 0.212264 16 1 0 2.651383 1.308310 1.256844 17 1 0 1.783675 2.052850 -0.095639 18 1 0 3.276618 1.160364 -0.386010 19 8 0 1.174192 -0.213389 -1.356412 20 1 0 1.966418 -0.262770 -1.893333 21 8 0 -2.471490 -0.635499 -0.345252 22 8 0 -3.399441 -0.320450 0.518111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089378 0.000000 3 H 1.771713 1.090641 0.000000 4 H 1.771138 1.092271 1.763997 0.000000 5 C 2.157762 1.524228 2.168222 2.164417 0.000000 6 C 2.727511 2.492774 2.748279 3.452073 1.529914 7 H 3.110506 2.731965 2.536867 3.722835 2.124409 8 H 2.396619 2.619864 2.938935 3.644527 2.142344 9 C 4.131383 3.901516 4.226309 4.739939 2.599617 10 H 4.659349 4.206182 4.533580 4.880158 2.742686 11 H 4.828627 4.636609 4.760708 5.562659 3.483246 12 C 4.578092 4.611080 5.182710 5.365103 3.370163 13 H 5.648826 5.620527 6.170957 6.331740 4.287411 14 H 4.219130 4.291914 5.054302 4.885787 3.104472 15 C 3.450219 2.500610 2.775539 2.723451 1.525056 16 H 3.774522 2.765916 2.594418 3.083767 2.168045 17 H 4.296604 3.457796 3.784503 3.721532 2.171088 18 H 3.713590 2.723915 3.103573 2.489774 2.159840 19 O 2.645253 2.414281 3.365727 2.704902 1.433206 20 H 2.874019 2.554685 3.567380 2.433799 1.955680 21 O 4.671185 5.001352 5.514444 5.865004 4.095185 22 O 5.628351 5.913390 6.247637 6.861668 5.002488 6 7 8 9 10 6 C 0.000000 7 H 1.091470 0.000000 8 H 1.091720 1.748915 0.000000 9 C 1.528279 2.146129 2.149092 0.000000 10 H 2.174180 2.641727 3.048235 1.091306 0.000000 11 H 2.152512 2.329280 2.612260 1.090769 1.747792 12 C 2.559483 3.444740 2.667240 1.514328 2.115934 13 H 3.501917 4.277509 3.712051 2.165565 2.417432 14 H 2.778666 3.821354 2.832988 2.171197 2.562165 15 C 2.531724 2.709260 3.456939 3.157282 2.763541 16 H 2.792601 2.519699 3.737750 3.533202 3.190198 17 H 2.799737 3.080739 3.815986 2.852698 2.126562 18 H 3.476783 3.707687 4.279161 4.145562 3.709190 19 O 2.374357 3.306504 2.673567 2.901366 3.010582 20 H 3.214694 4.038225 3.518145 3.807375 3.773119 21 O 3.047647 3.833909 2.621135 2.444860 3.360827 22 O 3.705916 4.217428 3.351733 2.905950 3.801179 11 12 13 14 15 11 H 0.000000 12 C 2.115772 0.000000 13 H 2.479668 1.088425 0.000000 14 H 3.039774 1.085808 1.793379 0.000000 15 C 3.943061 4.177768 4.859128 4.001921 0.000000 16 H 4.072993 4.795893 5.469243 4.808102 1.090593 17 H 3.630441 3.816391 4.286087 3.718543 1.088825 18 H 4.997981 4.989264 5.659377 4.621976 1.091880 19 O 3.960027 3.006880 3.867516 2.310206 2.414264 20 H 4.870622 3.904853 4.695688 3.111132 2.585552 21 O 2.638313 1.453642 2.053380 2.010721 5.196137 22 O 2.574898 2.275314 2.440730 3.140756 5.964029 16 17 18 19 20 16 H 0.000000 17 H 1.771008 0.000000 18 H 1.764023 1.763441 0.000000 19 O 3.365527 2.663993 2.692410 0.000000 20 H 3.586235 2.937208 2.452336 0.958303 0.000000 21 O 5.708672 5.039441 6.022253 3.806785 4.714924 22 O 6.309601 5.733580 6.897826 4.944028 5.883097 21 22 21 O 0.000000 22 O 1.306042 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 -1.881602 -2.228550 -0.198489 2 6 0 -2.423907 -1.303816 -0.392181 3 1 0 -2.697461 -1.272883 -1.447505 4 1 0 -3.346664 -1.313184 0.192188 5 6 0 -1.565110 -0.101897 -0.016505 6 6 0 -0.277690 -0.118683 -0.842884 7 1 0 -0.564157 0.028114 -1.885810 8 1 0 0.160356 -1.116676 -0.779807 9 6 0 0.782904 0.916983 -0.471169 10 1 0 0.325046 1.875082 -0.219452 11 1 0 1.428314 1.099631 -1.331322 12 6 0 1.671514 0.518714 0.688549 13 1 0 2.362527 1.316184 0.955401 14 1 0 1.098363 0.192206 1.551028 15 6 0 -2.352075 1.189406 -0.214033 16 1 0 -2.638391 1.314001 -1.258970 17 1 0 -1.770382 2.056619 0.094378 18 1 0 -3.265896 1.167939 0.383187 19 8 0 -1.168050 -0.210903 1.356281 20 1 0 -1.961019 -0.258192 1.892293 21 8 0 2.477728 -0.642358 0.349422 22 8 0 3.407465 -0.329805 -0.512926 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2558107 0.7887647 0.7742798 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 495.0433666491 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 = 495.0286403078 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000437 -0.000069 0.001002 Ang= -0.13 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) = -462.045143939 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000117971 -0.000097096 0.000046232 2 6 0.000544604 -0.000411764 0.000309548 3 1 0.000083044 -0.000157133 -0.000099635 4 1 0.000143761 -0.000237381 0.000057402 5 6 -0.001278496 -0.000329084 -0.001840954 6 6 -0.000077972 0.000363113 0.000880051 7 1 -0.000047531 -0.000366157 0.000027956 8 1 -0.000021297 -0.000042105 0.000199440 9 6 0.000071813 0.000540397 0.000137869 10 1 -0.000170104 -0.000107492 0.000280930 11 1 -0.000091252 0.000353478 -0.000212511 12 6 -0.000829046 -0.002934192 -0.000509740 13 1 -0.000088115 0.000080554 -0.000386236 14 1 0.000239758 0.000863979 -0.000164602 15 6 0.000531517 0.000620358 0.000365537 16 1 0.000080811 0.000164037 -0.000109292 17 1 0.000421575 0.000031469 -0.000012731 18 1 0.000090960 0.000211834 0.000042013 19 8 0.001895187 -0.000131608 0.000834946 20 1 -0.000509176 -0.000018774 -0.000592207 21 8 -0.003004258 0.004259166 0.003021661 22 8 0.001896246 -0.002655598 -0.002275675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259166 RMS 0.001074623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004698988 RMS 0.000772817 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= -1.27D-03 DEPred=-1.36D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1345D-01 Trust test= 9.35D-01 RLast= 1.04D-01 DXMaxT set to 3.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.00273 0.00286 0.00428 Eigenvalues --- 0.00801 0.01080 0.03092 0.03331 0.04355 Eigenvalues --- 0.04686 0.04766 0.05038 0.05388 0.05432 Eigenvalues --- 0.05525 0.05577 0.05582 0.05890 0.06376 Eigenvalues --- 0.08649 0.08892 0.11634 0.12417 0.12615 Eigenvalues --- 0.13756 0.15979 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16216 0.16437 Eigenvalues --- 0.21949 0.22058 0.22246 0.24664 0.28304 Eigenvalues --- 0.28577 0.28811 0.29580 0.31928 0.34009 Eigenvalues --- 0.34049 0.34084 0.34093 0.34122 0.34163 Eigenvalues --- 0.34188 0.34295 0.34387 0.34408 0.34730 Eigenvalues --- 0.35314 0.37010 0.38644 0.53311 0.56539 RFO step: Lambda=-2.92467356D-04 EMin= 2.29187119D-03 Quartic linear search produced a step of -0.06216. Iteration 1 RMS(Cart)= 0.03425508 RMS(Int)= 0.00031245 Iteration 2 RMS(Cart)= 0.00048152 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 0.00002 0.00056 -0.00151 -0.00095 2.05768 R2 2.06101 -0.00008 0.00057 -0.00179 -0.00122 2.05979 R3 2.06409 0.00009 0.00057 -0.00132 -0.00075 2.06334 R4 2.88037 0.00129 0.00141 0.00027 0.00168 2.88205 R5 2.89112 0.00233 0.00155 0.00342 0.00497 2.89609 R6 2.88194 0.00149 0.00143 0.00087 0.00230 2.88424 R7 2.70837 -0.00060 0.00153 -0.00568 -0.00416 2.70421 R8 2.06258 -0.00003 0.00058 -0.00170 -0.00112 2.06146 R9 2.06305 0.00004 0.00053 -0.00137 -0.00084 2.06221 R10 2.88803 0.00167 0.00150 0.00133 0.00283 2.89086 R11 2.06227 -0.00023 0.00058 -0.00225 -0.00167 2.06060 R12 2.06126 -0.00005 0.00061 -0.00183 -0.00122 2.06004 R13 2.86167 0.00138 0.00132 0.00070 0.00201 2.86368 R14 2.05683 0.00021 0.00057 -0.00099 -0.00043 2.05640 R15 2.05188 -0.00001 0.00052 -0.00146 -0.00094 2.05094 R16 2.74699 -0.00049 0.00161 -0.00573 -0.00412 2.74287 R17 2.06092 -0.00007 0.00057 -0.00177 -0.00120 2.05973 R18 2.05758 -0.00020 0.00054 -0.00202 -0.00148 2.05610 R19 2.06335 0.00005 0.00057 -0.00145 -0.00088 2.06248 R20 1.81093 -0.00009 0.00100 -0.00292 -0.00191 1.80902 R21 2.46806 -0.00349 0.00214 -0.01125 -0.00911 2.45895 A1 1.89756 -0.00017 -0.00021 -0.00057 -0.00078 1.89678 A2 1.89457 -0.00023 -0.00026 -0.00062 -0.00088 1.89369 A3 1.92310 0.00012 0.00016 0.00015 0.00030 1.92340 A4 1.88182 -0.00023 -0.00027 -0.00043 -0.00069 1.88112 A5 1.93633 0.00018 0.00027 0.00031 0.00058 1.93690 A6 1.92932 0.00031 0.00028 0.00111 0.00139 1.93071 A7 1.90958 -0.00025 0.00011 -0.00282 -0.00270 1.90688 A8 1.92305 -0.00013 0.00006 -0.00410 -0.00404 1.91901 A9 1.90943 -0.00014 -0.00012 -0.00173 -0.00184 1.90759 A10 1.95364 0.00016 0.00028 0.00073 0.00100 1.95464 A11 1.85814 0.00046 -0.00029 0.00749 0.00720 1.86534 A12 1.90861 -0.00009 -0.00008 0.00074 0.00065 1.90926 A13 1.86898 -0.00085 -0.00012 -0.00378 -0.00390 1.86508 A14 1.89280 -0.00052 -0.00006 -0.00006 -0.00013 1.89267 A15 2.03216 0.00229 0.00067 0.00939 0.01005 2.04221 A16 1.85820 0.00018 -0.00027 -0.00394 -0.00421 1.85399 A17 1.90012 -0.00048 -0.00012 -0.00123 -0.00134 1.89878 A18 1.90390 -0.00076 -0.00020 -0.00152 -0.00174 1.90217 A19 1.93895 -0.00039 -0.00006 0.00054 0.00046 1.93941 A20 1.90954 -0.00011 0.00001 -0.00085 -0.00083 1.90871 A21 1.99904 0.00124 0.00052 0.00496 0.00547 2.00450 A22 1.85785 0.00003 -0.00027 -0.00304 -0.00330 1.85455 A23 1.87596 -0.00015 -0.00012 0.00259 0.00245 1.87841 A24 1.87627 -0.00070 -0.00014 -0.00492 -0.00505 1.87121 A25 1.94723 0.00003 0.00016 -0.00136 -0.00121 1.94603 A26 1.95806 -0.00051 0.00004 -0.00302 -0.00300 1.95506 A27 1.93569 0.00082 0.00032 0.00412 0.00444 1.94013 A28 1.93981 -0.00017 -0.00006 -0.00489 -0.00496 1.93485 A29 1.86534 -0.00044 -0.00032 -0.00072 -0.00104 1.86430 A30 1.81098 0.00030 -0.00017 0.00661 0.00644 1.81742 A31 1.93511 0.00018 0.00028 0.00046 0.00074 1.93585 A32 1.94123 0.00039 0.00018 0.00192 0.00210 1.94333 A33 1.92238 0.00018 0.00027 -0.00002 0.00025 1.92263 A34 1.89722 -0.00024 -0.00022 -0.00018 -0.00040 1.89682 A35 1.88241 -0.00021 -0.00031 -0.00064 -0.00095 1.88146 A36 1.88373 -0.00034 -0.00024 -0.00167 -0.00191 1.88181 A37 1.88626 0.00141 0.00076 0.00612 0.00687 1.89314 A38 1.93661 0.00470 0.00088 0.01517 0.01604 1.95265 D1 1.04165 0.00012 -0.00034 0.00175 0.00141 1.04305 D2 -3.08656 0.00006 0.00014 -0.00196 -0.00182 -3.08838 D3 -0.98774 -0.00021 0.00001 -0.00468 -0.00467 -0.99242 D4 -1.06071 0.00014 -0.00036 0.00216 0.00181 -1.05891 D5 1.09426 0.00008 0.00012 -0.00154 -0.00142 1.09285 D6 -3.09010 -0.00019 -0.00001 -0.00426 -0.00427 -3.09438 D7 3.13575 0.00011 -0.00038 0.00178 0.00139 3.13714 D8 -0.99246 0.00005 0.00009 -0.00193 -0.00183 -0.99429 D9 1.10636 -0.00022 -0.00003 -0.00465 -0.00469 1.10167 D10 1.14184 -0.00029 0.00072 -0.00476 -0.00404 1.13780 D11 -0.85707 0.00019 0.00111 0.00176 0.00288 -0.85419 D12 -3.01119 -0.00004 0.00093 -0.00299 -0.00207 -3.01326 D13 -0.99496 -0.00006 0.00037 0.00193 0.00230 -0.99266 D14 -2.99387 0.00042 0.00076 0.00846 0.00922 -2.98465 D15 1.13519 0.00019 0.00057 0.00370 0.00428 1.13947 D16 -3.07966 -0.00033 0.00048 -0.00411 -0.00363 -3.08329 D17 1.20462 0.00015 0.00087 0.00242 0.00329 1.20791 D18 -0.94950 -0.00008 0.00069 -0.00233 -0.00166 -0.95116 D19 -1.07539 0.00001 -0.00007 -0.00882 -0.00888 -1.08428 D20 3.09453 -0.00008 -0.00011 -0.01021 -0.01031 3.08422 D21 1.00679 -0.00002 -0.00009 -0.00934 -0.00944 0.99736 D22 1.05371 -0.00029 0.00032 -0.01480 -0.01448 1.03923 D23 -1.05955 -0.00038 0.00028 -0.01619 -0.01591 -1.07546 D24 3.13590 -0.00033 0.00029 -0.01532 -0.01503 3.12087 D25 3.10848 0.00031 0.00008 -0.00460 -0.00452 3.10396 D26 0.99522 0.00023 0.00005 -0.00599 -0.00595 0.98927 D27 -1.09252 0.00028 0.00006 -0.00513 -0.00507 -1.09759 D28 -1.01861 0.00005 0.00012 0.00011 0.00023 -1.01838 D29 -3.08040 0.00016 0.00021 0.00017 0.00038 -3.08002 D30 1.08902 -0.00025 0.00008 -0.00554 -0.00546 1.08356 D31 -0.68405 -0.00002 -0.00023 0.04266 0.04243 -0.64162 D32 -2.73020 0.00025 0.00012 0.04658 0.04670 -2.68350 D33 1.44544 0.00040 -0.00005 0.05019 0.05013 1.49557 D34 1.42966 0.00008 -0.00001 0.04328 0.04327 1.47293 D35 -0.61649 0.00035 0.00035 0.04720 0.04754 -0.56894 D36 -2.72403 0.00050 0.00017 0.05080 0.05097 -2.67306 D37 -2.83242 -0.00038 -0.00049 0.03707 0.03658 -2.79584 D38 1.40462 -0.00011 -0.00014 0.04099 0.04085 1.44547 D39 -0.70293 0.00003 -0.00031 0.04460 0.04428 -0.65865 D40 -3.07420 0.00015 0.00045 -0.00757 -0.00713 -3.08133 D41 -0.88456 -0.00045 0.00053 -0.01748 -0.01695 -0.90151 D42 1.13164 0.00013 0.00054 -0.00851 -0.00797 1.12367 D43 -0.91073 0.00038 0.00064 -0.00149 -0.00085 -0.91159 D44 1.27891 -0.00022 0.00071 -0.01140 -0.01067 1.26824 D45 -2.98808 0.00036 0.00073 -0.00242 -0.00169 -2.98977 D46 1.08316 0.00000 0.00020 -0.00613 -0.00593 1.07723 D47 -3.01038 -0.00060 0.00028 -0.01604 -0.01575 -3.02614 D48 -0.99419 -0.00002 0.00030 -0.00707 -0.00677 -1.00096 D49 1.24583 0.00005 0.00131 -0.01056 -0.00927 1.23657 D50 -0.88017 -0.00021 0.00113 -0.01089 -0.00976 -0.88993 D51 -2.93163 0.00004 0.00142 -0.00814 -0.00671 -2.93834 Item Value Threshold Converged? Maximum Force 0.004699 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.122818 0.001800 NO RMS Displacement 0.034183 0.001200 NO Predicted change in Energy=-1.541906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.889380 -2.230143 0.183828 2 6 0 2.432722 -1.309636 0.391433 3 1 0 2.687971 -1.286329 1.450863 4 1 0 3.365452 -1.322371 -0.176053 5 6 0 1.586550 -0.100432 0.006986 6 6 0 0.284811 -0.116790 0.815628 7 1 0 0.560743 0.019092 1.862245 8 1 0 -0.154259 -1.113191 0.742926 9 6 0 -0.775418 0.922417 0.446596 10 1 0 -0.315542 1.871156 0.168330 11 1 0 -1.397768 1.128749 1.317502 12 6 0 -1.702461 0.513863 -0.680388 13 1 0 -2.393695 1.313851 -0.938056 14 1 0 -1.155534 0.178783 -1.555884 15 6 0 2.381468 1.183381 0.229349 16 1 0 2.641493 1.302813 1.281079 17 1 0 1.819516 2.057838 -0.092160 18 1 0 3.310444 1.154428 -0.342799 19 8 0 1.219822 -0.199271 -1.372697 20 1 0 2.019715 -0.246825 -1.896446 21 8 0 -2.508807 -0.633396 -0.305756 22 8 0 -3.407644 -0.324865 0.583103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088877 0.000000 3 H 1.770286 1.089994 0.000000 4 H 1.769846 1.091874 1.762707 0.000000 5 C 2.158390 1.525117 2.168931 2.165902 0.000000 6 C 2.727650 2.493260 2.747094 3.453579 1.532545 7 H 3.105063 2.726374 2.529517 3.717604 2.123335 8 H 2.395126 2.618131 2.934181 3.643713 2.144225 9 C 4.136282 3.908614 4.228732 4.751165 2.611200 10 H 4.656455 4.209533 4.542653 4.885380 2.744293 11 H 4.834533 4.634219 4.748016 5.561202 3.483460 12 C 4.601930 4.644749 5.201809 5.413858 3.415763 13 H 5.671264 5.651949 6.187988 6.379505 4.328469 14 H 4.254529 4.345460 5.095058 4.959507 3.168525 15 C 3.449111 2.498806 2.772275 2.722383 1.526275 16 H 3.775105 2.767661 2.595120 3.088518 2.169174 17 H 4.297421 3.456843 3.783991 3.717898 2.173070 18 H 3.708379 2.716819 3.092247 2.483014 2.160748 19 O 2.644904 2.411678 3.362982 2.701303 1.431008 20 H 2.877164 2.556273 3.568138 2.434657 1.957579 21 O 4.704608 5.036079 5.524358 5.915948 4.141716 22 O 5.643400 5.925909 6.231689 6.888119 5.032321 6 7 8 9 10 6 C 0.000000 7 H 1.090876 0.000000 8 H 1.091276 1.745327 0.000000 9 C 1.529778 2.146016 2.148802 0.000000 10 H 2.175166 2.658452 3.043435 1.090424 0.000000 11 H 2.152746 2.315999 2.627308 1.090124 1.744414 12 C 2.566133 3.439750 2.658959 1.515394 2.118044 13 H 3.506641 4.271626 3.705577 2.165480 2.419380 14 H 2.790345 3.828148 2.820687 2.169656 2.557856 15 C 2.535772 2.708682 3.459467 3.175095 2.783994 16 H 2.790317 2.513009 3.734021 3.537844 3.210183 17 H 2.812189 3.092038 3.827346 2.883248 2.158976 18 H 3.480288 3.702980 4.280777 4.167882 3.731317 19 O 2.381137 3.308612 2.683133 2.923865 3.003127 20 H 3.222134 4.040677 3.527469 3.830110 3.768629 21 O 3.054290 3.814199 2.621800 2.447699 3.362730 22 O 3.705616 4.183612 3.351346 2.915984 3.815186 11 12 13 14 15 11 H 0.000000 12 C 2.112460 0.000000 13 H 2.472584 1.088198 0.000000 14 H 3.036027 1.085312 1.789730 0.000000 15 C 3.933153 4.237258 4.917523 4.087378 0.000000 16 H 4.043174 4.831121 5.502526 4.871264 1.089960 17 H 3.633356 3.890269 4.361216 3.811070 1.088041 18 H 4.992446 5.064929 5.737329 4.729526 1.091415 19 O 3.981530 3.086679 3.941567 2.412218 2.414063 20 H 4.888850 3.988990 4.778327 3.221697 2.587538 21 O 2.640933 1.451464 2.050567 2.013406 5.244217 22 O 2.586878 2.282001 2.455079 3.146575 5.992810 16 17 18 19 20 16 H 0.000000 17 H 1.769603 0.000000 18 H 1.762525 1.761203 0.000000 19 O 3.364510 2.663446 2.695160 0.000000 20 H 3.589519 2.933768 2.458313 0.957290 0.000000 21 O 5.726477 5.101250 6.087805 3.902499 4.815314 22 O 6.303060 5.784156 6.941060 5.025373 5.967453 21 22 21 O 0.000000 22 O 1.301219 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 -1.881787 -2.236975 -0.092619 2 6 0 -2.422156 -1.326922 -0.348472 3 1 0 -2.666341 -1.352826 -1.410446 4 1 0 -3.360754 -1.312905 0.209225 5 6 0 -1.579002 -0.101454 -0.011867 6 6 0 -0.268930 -0.155885 -0.805240 7 1 0 -0.533835 -0.068732 -1.859868 8 1 0 0.168511 -1.147986 -0.681696 9 6 0 0.788283 0.898975 -0.473892 10 1 0 0.326343 1.859799 -0.244867 11 1 0 1.419843 1.064345 -1.346907 12 6 0 1.703196 0.542946 0.680490 13 1 0 2.392390 1.353800 0.907875 14 1 0 1.146899 0.249152 1.564866 15 6 0 -2.370470 1.170917 -0.301984 16 1 0 -2.619429 1.241394 -1.360787 17 1 0 -1.811151 2.059177 -0.015644 18 1 0 -3.305376 1.168949 0.261163 19 8 0 -1.226742 -0.136144 1.374673 20 1 0 -2.032085 -0.158992 1.891688 21 8 0 2.512422 -0.620793 0.368059 22 8 0 3.420726 -0.354270 -0.524757 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2539492 0.7762243 0.7629298 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 493.5705779591 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 = 493.5558982543 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.022245 0.001859 -0.000601 Ang= 2.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045189997 A.U. after 16 cycles NFock= 16 Conv=0.38D-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 -0.000114146 -0.000370462 -0.000046321 2 6 0.000142798 -0.000350577 0.000496158 3 1 0.000177386 -0.000125679 0.000347019 4 1 0.000258134 -0.000037920 -0.000162112 5 6 -0.000324612 -0.000122714 -0.001153317 6 6 0.000148233 0.000010648 -0.000062334 7 1 0.000114216 -0.000147763 0.000298987 8 1 0.000002877 -0.000419244 -0.000050745 9 6 -0.000016532 0.000306796 0.000468259 10 1 0.000140121 0.000279089 -0.000358246 11 1 -0.000170856 0.000285180 0.000396916 12 6 0.000132651 -0.000558063 0.000782777 13 1 -0.000120005 0.000518701 -0.000378061 14 1 0.000342815 -0.000419187 -0.000730442 15 6 0.000001031 0.000264767 0.000377718 16 1 0.000139232 0.000140740 0.000308440 17 1 -0.000275700 0.000416703 -0.000101768 18 1 0.000298307 0.000039229 -0.000200927 19 8 -0.001840383 0.000292232 0.000874529 20 1 0.000498210 0.000044651 -0.000577947 21 8 0.000304627 -0.000289593 -0.000487284 22 8 0.000161598 0.000242467 -0.000041296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840383 RMS 0.000420061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832433 RMS 0.000525419 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= -4.61D-05 DEPred=-1.54D-04 R= 2.99D-01 Trust test= 2.99D-01 RLast= 1.47D-01 DXMaxT set to 3.13D-01 ITU= 0 1 0 Eigenvalues --- 0.00230 0.00271 0.00286 0.00310 0.00427 Eigenvalues --- 0.00791 0.01079 0.03058 0.03430 0.04421 Eigenvalues --- 0.04683 0.04788 0.05043 0.05206 0.05415 Eigenvalues --- 0.05518 0.05569 0.05577 0.06320 0.06670 Eigenvalues --- 0.08695 0.08987 0.11643 0.12510 0.12709 Eigenvalues --- 0.13747 0.15598 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16040 0.16591 Eigenvalues --- 0.20934 0.21984 0.22399 0.26870 0.28392 Eigenvalues --- 0.28796 0.29319 0.30089 0.32851 0.34005 Eigenvalues --- 0.34046 0.34082 0.34101 0.34125 0.34163 Eigenvalues --- 0.34188 0.34297 0.34393 0.34413 0.34722 Eigenvalues --- 0.36292 0.37934 0.38756 0.51208 0.54922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.96871083D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60462 0.39538 Iteration 1 RMS(Cart)= 0.02711742 RMS(Int)= 0.00020257 Iteration 2 RMS(Cart)= 0.00036576 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05768 0.00038 0.00037 -0.00006 0.00031 2.05799 R2 2.05979 0.00038 0.00048 -0.00026 0.00023 2.06002 R3 2.06334 0.00031 0.00030 -0.00005 0.00025 2.06359 R4 2.88205 0.00112 -0.00066 0.00328 0.00261 2.88467 R5 2.89609 -0.00096 -0.00197 0.00134 -0.00063 2.89546 R6 2.88424 0.00087 -0.00091 0.00321 0.00230 2.88654 R7 2.70421 0.00004 0.00164 -0.00294 -0.00130 2.70291 R8 2.06146 0.00030 0.00044 -0.00032 0.00012 2.06158 R9 2.06221 0.00038 0.00033 0.00003 0.00036 2.06257 R10 2.89086 -0.00021 -0.00112 0.00141 0.00029 2.89115 R11 2.06060 0.00039 0.00066 -0.00053 0.00012 2.06073 R12 2.06004 0.00047 0.00048 -0.00010 0.00038 2.06042 R13 2.86368 0.00027 -0.00080 0.00180 0.00100 2.86468 R14 2.05640 0.00055 0.00017 0.00057 0.00074 2.05714 R15 2.05094 0.00089 0.00037 0.00078 0.00116 2.05210 R16 2.74287 -0.00036 0.00163 -0.00355 -0.00192 2.74095 R17 2.05973 0.00035 0.00047 -0.00029 0.00018 2.05991 R18 2.05610 0.00051 0.00059 -0.00022 0.00037 2.05647 R19 2.06248 0.00036 0.00035 -0.00005 0.00030 2.06278 R20 1.80902 0.00073 0.00076 -0.00063 0.00013 1.80914 R21 2.45895 -0.00008 0.00360 -0.00655 -0.00295 2.45600 A1 1.89678 -0.00013 0.00031 -0.00083 -0.00053 1.89626 A2 1.89369 -0.00007 0.00035 -0.00101 -0.00066 1.89303 A3 1.92340 0.00009 -0.00012 0.00051 0.00039 1.92380 A4 1.88112 -0.00009 0.00027 -0.00077 -0.00050 1.88062 A5 1.93690 0.00022 -0.00023 0.00125 0.00102 1.93792 A6 1.93071 -0.00003 -0.00055 0.00075 0.00020 1.93091 A7 1.90688 0.00033 0.00107 -0.00057 0.00050 1.90738 A8 1.91901 -0.00019 0.00160 -0.00077 0.00082 1.91983 A9 1.90759 0.00048 0.00073 0.00214 0.00287 1.91046 A10 1.95464 0.00004 -0.00040 -0.00024 -0.00063 1.95401 A11 1.86534 -0.00097 -0.00285 -0.00201 -0.00485 1.86049 A12 1.90926 0.00031 -0.00026 0.00151 0.00125 1.91051 A13 1.86508 0.00107 0.00154 0.00260 0.00416 1.86924 A14 1.89267 0.00051 0.00005 -0.00257 -0.00253 1.89014 A15 2.04221 -0.00283 -0.00397 -0.00116 -0.00514 2.03707 A16 1.85399 -0.00045 0.00167 -0.00190 -0.00023 1.85376 A17 1.89878 0.00097 0.00053 0.00441 0.00495 1.90373 A18 1.90217 0.00090 0.00069 -0.00142 -0.00075 1.90141 A19 1.93941 0.00056 -0.00018 -0.00101 -0.00120 1.93821 A20 1.90871 0.00057 0.00033 0.00376 0.00409 1.91280 A21 2.00450 -0.00184 -0.00216 -0.00163 -0.00380 2.00071 A22 1.85455 -0.00028 0.00130 -0.00125 0.00006 1.85461 A23 1.87841 0.00015 -0.00097 -0.00209 -0.00307 1.87534 A24 1.87121 0.00095 0.00200 0.00228 0.00428 1.87550 A25 1.94603 -0.00007 0.00048 -0.00047 0.00001 1.94604 A26 1.95506 0.00001 0.00119 -0.00256 -0.00137 1.95369 A27 1.94013 0.00033 -0.00176 0.00414 0.00238 1.94252 A28 1.93485 -0.00007 0.00196 -0.00439 -0.00242 1.93243 A29 1.86430 0.00010 0.00041 0.00105 0.00146 1.86575 A30 1.81742 -0.00031 -0.00254 0.00264 0.00010 1.81752 A31 1.93585 0.00017 -0.00029 0.00114 0.00085 1.93670 A32 1.94333 -0.00004 -0.00083 0.00123 0.00040 1.94373 A33 1.92263 0.00003 -0.00010 0.00029 0.00019 1.92282 A34 1.89682 -0.00008 0.00016 -0.00060 -0.00044 1.89637 A35 1.88146 -0.00007 0.00038 -0.00075 -0.00037 1.88109 A36 1.88181 -0.00002 0.00076 -0.00146 -0.00071 1.88111 A37 1.89314 0.00037 -0.00272 0.00603 0.00332 1.89645 A38 1.95265 -0.00069 -0.00634 0.00941 0.00307 1.95572 D1 1.04305 -0.00026 -0.00056 -0.00230 -0.00286 1.04020 D2 -3.08838 -0.00012 0.00072 -0.00349 -0.00278 -3.09115 D3 -0.99242 0.00044 0.00185 -0.00078 0.00107 -0.99135 D4 -1.05891 -0.00030 -0.00071 -0.00241 -0.00313 -1.06203 D5 1.09285 -0.00015 0.00056 -0.00360 -0.00304 1.08980 D6 -3.09438 0.00041 0.00169 -0.00089 0.00080 -3.09357 D7 3.13714 -0.00031 -0.00055 -0.00275 -0.00330 3.13384 D8 -0.99429 -0.00016 0.00072 -0.00394 -0.00322 -0.99751 D9 1.10167 0.00040 0.00185 -0.00122 0.00063 1.10230 D10 1.13780 0.00001 0.00160 0.01145 0.01304 1.15084 D11 -0.85419 -0.00025 -0.00114 0.01358 0.01245 -0.84175 D12 -3.01326 0.00021 0.00082 0.01851 0.01932 -2.99394 D13 -0.99266 0.00000 -0.00091 0.01299 0.01208 -0.98058 D14 -2.98465 -0.00027 -0.00365 0.01512 0.01148 -2.97317 D15 1.13947 0.00020 -0.00169 0.02005 0.01836 1.15783 D16 -3.08329 0.00022 0.00144 0.01256 0.01399 -3.06929 D17 1.20791 -0.00004 -0.00130 0.01470 0.01340 1.22131 D18 -0.95116 0.00042 0.00065 0.01962 0.02027 -0.93088 D19 -1.08428 0.00012 0.00351 -0.00156 0.00196 -1.08232 D20 3.08422 0.00013 0.00408 -0.00241 0.00166 3.08588 D21 0.99736 0.00015 0.00373 -0.00157 0.00216 0.99952 D22 1.03923 0.00044 0.00573 -0.00299 0.00274 1.04197 D23 -1.07546 0.00045 0.00629 -0.00385 0.00244 -1.07301 D24 3.12087 0.00047 0.00594 -0.00300 0.00294 3.12381 D25 3.10396 -0.00055 0.00179 -0.00465 -0.00287 3.10109 D26 0.98927 -0.00054 0.00235 -0.00551 -0.00316 0.98611 D27 -1.09759 -0.00051 0.00201 -0.00467 -0.00266 -1.10026 D28 -1.01838 -0.00010 -0.00009 -0.00457 -0.00466 -1.02304 D29 -3.08002 -0.00021 -0.00015 -0.00390 -0.00405 -3.08408 D30 1.08356 0.00015 0.00216 -0.00328 -0.00111 1.08245 D31 -0.64162 -0.00013 -0.01678 -0.01934 -0.03611 -0.67774 D32 -2.68350 -0.00047 -0.01847 -0.01951 -0.03798 -2.72147 D33 1.49557 -0.00088 -0.01982 -0.02416 -0.04398 1.45159 D34 1.47293 0.00007 -0.01711 -0.01317 -0.03028 1.44265 D35 -0.56894 -0.00027 -0.01880 -0.01334 -0.03214 -0.60109 D36 -2.67306 -0.00067 -0.02015 -0.01799 -0.03815 -2.71121 D37 -2.79584 0.00054 -0.01446 -0.01380 -0.02827 -2.82411 D38 1.44547 0.00021 -0.01615 -0.01398 -0.03013 1.41534 D39 -0.65865 -0.00020 -0.01751 -0.01862 -0.03613 -0.69478 D40 -3.08133 0.00038 0.00282 0.00340 0.00622 -3.07511 D41 -0.90151 0.00025 0.00670 -0.00471 0.00199 -0.89952 D42 1.12367 0.00008 0.00315 -0.00037 0.00278 1.12645 D43 -0.91159 -0.00006 0.00034 -0.00069 -0.00034 -0.91193 D44 1.26824 -0.00020 0.00422 -0.00879 -0.00457 1.26366 D45 -2.98977 -0.00036 0.00067 -0.00446 -0.00378 -2.99356 D46 1.07723 0.00015 0.00235 -0.00203 0.00031 1.07754 D47 -3.02614 0.00002 0.00623 -0.01014 -0.00391 -3.03005 D48 -1.00096 -0.00015 0.00268 -0.00580 -0.00313 -1.00409 D49 1.23657 0.00004 0.00366 -0.00620 -0.00253 1.23403 D50 -0.88993 -0.00014 0.00386 -0.00877 -0.00491 -0.89484 D51 -2.93834 0.00004 0.00265 -0.00550 -0.00285 -2.94120 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.095076 0.001800 NO RMS Displacement 0.027182 0.001200 NO Predicted change in Energy=-8.191285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.869593 -2.230848 0.191914 2 6 0 2.422266 -1.313000 0.387153 3 1 0 2.697024 -1.289213 1.441804 4 1 0 3.344756 -1.333922 -0.196843 5 6 0 1.576652 -0.098223 0.013717 6 6 0 0.287398 -0.105279 0.841638 7 1 0 0.574440 0.043698 1.883543 8 1 0 -0.150188 -1.103629 0.785856 9 6 0 -0.778037 0.925781 0.464201 10 1 0 -0.322541 1.879862 0.196957 11 1 0 -1.417169 1.123131 1.325230 12 6 0 -1.677137 0.513679 -0.684633 13 1 0 -2.370398 1.308679 -0.953695 14 1 0 -1.106811 0.191769 -1.550849 15 6 0 2.382080 1.182864 0.221872 16 1 0 2.661005 1.302418 1.268834 17 1 0 1.819315 2.060242 -0.090795 18 1 0 3.301116 1.149372 -0.366163 19 8 0 1.182112 -0.195625 -1.357656 20 1 0 1.969403 -0.245752 -1.900051 21 8 0 -2.478109 -0.644642 -0.337445 22 8 0 -3.397811 -0.358242 0.535042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089041 0.000000 3 H 1.770182 1.090113 0.000000 4 H 1.769664 1.092005 1.762588 0.000000 5 C 2.160013 1.526499 2.170973 2.167367 0.000000 6 C 2.728283 2.494556 2.751036 3.454771 1.532214 7 H 3.116503 2.737567 2.545024 3.728336 2.126222 8 H 2.388076 2.611574 2.927683 3.637769 2.142199 9 C 4.128970 3.906407 4.235322 4.747700 2.606929 10 H 4.658692 4.214796 4.550874 4.892091 2.748333 11 H 4.830775 4.642842 4.770700 5.570434 3.489231 12 C 4.569470 4.614172 5.187046 5.373172 3.383676 13 H 5.640762 5.625006 6.177882 6.341856 4.300519 14 H 4.214888 4.298205 5.061466 4.896684 3.119765 15 C 3.452096 2.501653 2.774633 2.726953 1.527490 16 H 3.777572 2.770337 2.597646 3.092897 2.170930 17 H 4.300686 3.459876 3.786565 3.722709 2.174575 18 H 3.713030 2.720871 3.095217 2.489442 2.162077 19 O 2.648760 2.414719 3.365690 2.705593 1.430319 20 H 2.885634 2.564255 3.575785 2.444714 1.959216 21 O 4.658195 4.998541 5.510281 5.865204 4.106455 22 O 5.600887 5.899723 6.231849 6.851993 5.008460 6 7 8 9 10 6 C 0.000000 7 H 1.090941 0.000000 8 H 1.091465 1.745383 0.000000 9 C 1.529933 2.149836 2.148525 0.000000 10 H 2.174494 2.649650 3.045936 1.090489 0.000000 11 H 2.156015 2.333108 2.618134 1.090325 1.744664 12 C 2.563593 3.447609 2.666383 1.515925 2.116268 13 H 3.505192 4.280440 3.711415 2.166253 2.417430 14 H 2.784969 3.826693 2.837847 2.169629 2.553344 15 C 2.535964 2.706734 3.458108 3.179804 2.793099 16 H 2.792511 2.513164 3.731640 3.551943 3.222407 17 H 2.811704 3.084505 3.828517 2.888124 2.168614 18 H 3.480723 3.703843 4.279564 4.168811 3.739199 19 O 2.376041 3.306344 2.682190 2.901534 2.998075 20 H 3.219586 4.042930 3.527424 3.809279 3.764132 21 O 3.054370 3.837272 2.625203 2.449308 3.362318 22 O 3.706582 4.214118 3.341491 2.918381 3.818468 11 12 13 14 15 11 H 0.000000 12 C 2.116262 0.000000 13 H 2.477211 1.088590 0.000000 14 H 3.039012 1.085923 1.789059 0.000000 15 C 3.956673 4.212695 4.897329 4.036975 0.000000 16 H 4.082502 4.822615 5.500426 4.835348 1.090056 17 H 3.654878 3.869067 4.343172 3.766319 1.088236 18 H 5.012356 5.028771 5.704090 4.663722 1.091574 19 O 3.961472 3.021817 3.878974 2.329499 2.415587 20 H 4.872900 3.918065 4.705924 3.126733 2.591100 21 O 2.648605 1.450449 2.051055 2.013055 5.222456 22 O 2.596499 2.282229 2.459784 3.146766 5.990010 16 17 18 19 20 16 H 0.000000 17 H 1.769557 0.000000 18 H 1.762493 1.761035 0.000000 19 O 3.365963 2.664563 2.698565 0.000000 20 H 3.594020 2.934883 2.464274 0.957357 0.000000 21 O 5.725527 5.083806 6.051343 3.826181 4.730879 22 O 6.324989 5.784387 6.925366 4.958270 5.894855 21 22 21 O 0.000000 22 O 1.299658 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 -1.852430 -2.240078 -0.147552 2 6 0 -2.408025 -1.328608 -0.363297 3 1 0 -2.679958 -1.327778 -1.418948 4 1 0 -3.332038 -1.340938 0.218531 5 6 0 -1.568042 -0.103106 -0.012910 6 6 0 -0.276489 -0.122406 -0.837044 7 1 0 -0.561214 0.003805 -1.882585 8 1 0 0.164711 -1.117697 -0.759362 9 6 0 0.783996 0.920347 -0.478250 10 1 0 0.324163 1.878018 -0.232107 11 1 0 1.424753 1.102227 -1.341477 12 6 0 1.681472 0.535638 0.681303 13 1 0 2.370978 1.338705 0.935651 14 1 0 1.109976 0.229598 1.552487 15 6 0 -2.377727 1.170285 -0.249791 16 1 0 -2.654209 1.267005 -1.299756 17 1 0 -1.819146 2.056117 0.046090 18 1 0 -3.298250 1.145486 0.336345 19 8 0 -1.176925 -0.170499 1.361244 20 1 0 -1.965516 -0.212373 1.902450 21 8 0 2.487769 -0.626562 0.360402 22 8 0 3.408789 -0.354814 -0.515376 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2444504 0.7854156 0.7707744 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 494.4923115886 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 = 494.4775980281 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.011061 -0.001753 -0.000927 Ang= -1.29 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) = -462.045247541 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 -0.000138689 -0.000221113 -0.000072007 2 6 0.000037299 0.000071426 -0.000009462 3 1 0.000033767 0.000036582 0.000277239 4 1 0.000198866 0.000033686 -0.000142153 5 6 0.000099826 0.000066019 -0.000137438 6 6 -0.000344562 -0.000208652 -0.000055824 7 1 0.000039182 0.000141384 0.000206726 8 1 -0.000203290 -0.000258228 0.000033838 9 6 0.000235578 0.000020423 0.000066841 10 1 0.000238063 0.000370640 -0.000179471 11 1 -0.000055187 -0.000065850 0.000328729 12 6 -0.000284499 0.000133745 0.000078023 13 1 -0.000227561 0.000374691 -0.000001649 14 1 -0.000190421 -0.000233903 0.000078192 15 6 -0.000005128 -0.000105113 0.000033582 16 1 0.000059676 -0.000005929 0.000230005 17 1 -0.000360365 0.000263594 -0.000055118 18 1 0.000244253 -0.000007282 -0.000172188 19 8 -0.000411128 -0.000065904 0.000176275 20 1 0.000644483 -0.000014806 -0.000317871 21 8 0.001193895 -0.001138991 -0.001354096 22 8 -0.000804056 0.000813582 0.000987826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354096 RMS 0.000375588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411602 RMS 0.000258179 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= -5.75D-05 DEPred=-8.19D-05 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.2717D-01 3.5170D-01 Trust test= 7.03D-01 RLast= 1.17D-01 DXMaxT set to 3.52D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00240 0.00278 0.00287 0.00371 0.00427 Eigenvalues --- 0.00779 0.01075 0.03201 0.03713 0.04368 Eigenvalues --- 0.04687 0.04784 0.05017 0.05314 0.05425 Eigenvalues --- 0.05510 0.05565 0.05573 0.06343 0.06788 Eigenvalues --- 0.08699 0.08987 0.11657 0.12480 0.12674 Eigenvalues --- 0.13898 0.15567 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16009 0.16304 0.16867 Eigenvalues --- 0.21646 0.22123 0.24956 0.27293 0.28361 Eigenvalues --- 0.28654 0.28810 0.29787 0.32689 0.34004 Eigenvalues --- 0.34046 0.34093 0.34100 0.34140 0.34168 Eigenvalues --- 0.34189 0.34286 0.34381 0.34407 0.35204 Eigenvalues --- 0.35443 0.37898 0.38607 0.53839 0.54432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.40632710D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58822 0.25179 0.15999 Iteration 1 RMS(Cart)= 0.01205977 RMS(Int)= 0.00003907 Iteration 2 RMS(Cart)= 0.00008350 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05799 0.00027 0.00002 0.00066 0.00068 2.05867 R2 2.06002 0.00028 0.00010 0.00060 0.00071 2.06072 R3 2.06359 0.00024 0.00002 0.00060 0.00062 2.06421 R4 2.88467 0.00015 -0.00134 0.00220 0.00085 2.88552 R5 2.89546 0.00044 -0.00054 0.00131 0.00077 2.89623 R6 2.88654 0.00009 -0.00131 0.00197 0.00066 2.88720 R7 2.70291 0.00008 0.00120 -0.00060 0.00060 2.70351 R8 2.06158 0.00023 0.00013 0.00048 0.00061 2.06219 R9 2.06257 0.00032 -0.00001 0.00076 0.00075 2.06332 R10 2.89115 0.00011 -0.00057 0.00097 0.00040 2.89155 R11 2.06073 0.00047 0.00022 0.00082 0.00104 2.06177 R12 2.06042 0.00028 0.00004 0.00070 0.00074 2.06116 R13 2.86468 0.00036 -0.00074 0.00170 0.00096 2.86565 R14 2.05714 0.00042 -0.00024 0.00118 0.00094 2.05808 R15 2.05210 -0.00009 -0.00033 0.00053 0.00020 2.05230 R16 2.74095 -0.00004 0.00145 -0.00109 0.00036 2.74131 R17 2.05991 0.00024 0.00012 0.00051 0.00063 2.06054 R18 2.05647 0.00041 0.00009 0.00087 0.00095 2.05742 R19 2.06278 0.00030 0.00002 0.00071 0.00073 2.06350 R20 1.80914 0.00071 0.00025 0.00087 0.00113 1.81027 R21 2.45600 0.00141 0.00267 -0.00061 0.00206 2.45806 A1 1.89626 0.00003 0.00034 -0.00028 0.00006 1.89632 A2 1.89303 0.00002 0.00041 -0.00042 0.00000 1.89303 A3 1.92380 0.00000 -0.00021 0.00030 0.00009 1.92389 A4 1.88062 0.00005 0.00032 -0.00026 0.00006 1.88068 A5 1.93792 -0.00005 -0.00051 0.00048 -0.00003 1.93789 A6 1.93091 -0.00004 -0.00031 0.00013 -0.00018 1.93074 A7 1.90738 0.00007 0.00023 0.00041 0.00063 1.90801 A8 1.91983 0.00016 0.00031 0.00012 0.00043 1.92026 A9 1.91046 -0.00015 -0.00089 0.00122 0.00033 1.91078 A10 1.95401 -0.00032 0.00010 -0.00160 -0.00150 1.95251 A11 1.86049 0.00027 0.00085 -0.00053 0.00031 1.86081 A12 1.91051 -0.00003 -0.00062 0.00043 -0.00018 1.91033 A13 1.86924 -0.00010 -0.00109 -0.00003 -0.00112 1.86812 A14 1.89014 0.00018 0.00106 0.00101 0.00208 1.89222 A15 2.03707 0.00002 0.00051 -0.00178 -0.00127 2.03580 A16 1.85376 0.00002 0.00077 -0.00040 0.00037 1.85413 A17 1.90373 -0.00015 -0.00182 0.00022 -0.00161 1.90212 A18 1.90141 0.00004 0.00059 0.00106 0.00165 1.90307 A19 1.93821 -0.00012 0.00042 -0.00048 -0.00006 1.93815 A20 1.91280 -0.00026 -0.00155 0.00060 -0.00095 1.91185 A21 2.00071 0.00045 0.00069 -0.00033 0.00036 2.00107 A22 1.85461 0.00012 0.00050 -0.00007 0.00043 1.85504 A23 1.87534 -0.00008 0.00087 -0.00087 0.00001 1.87535 A24 1.87550 -0.00012 -0.00095 0.00120 0.00025 1.87574 A25 1.94604 -0.00015 0.00019 -0.00049 -0.00029 1.94574 A26 1.95369 0.00025 0.00104 -0.00003 0.00102 1.95471 A27 1.94252 -0.00007 -0.00169 0.00140 -0.00029 1.94223 A28 1.93243 0.00004 0.00179 -0.00116 0.00064 1.93307 A29 1.86575 0.00013 -0.00043 0.00105 0.00062 1.86637 A30 1.81752 -0.00021 -0.00107 -0.00072 -0.00180 1.81573 A31 1.93670 -0.00002 -0.00047 0.00048 0.00001 1.93671 A32 1.94373 -0.00020 -0.00050 -0.00032 -0.00082 1.94291 A33 1.92282 0.00005 -0.00012 0.00050 0.00038 1.92320 A34 1.89637 0.00006 0.00025 -0.00037 -0.00012 1.89625 A35 1.88109 0.00001 0.00030 -0.00016 0.00014 1.88123 A36 1.88111 0.00010 0.00060 -0.00015 0.00045 1.88155 A37 1.89645 -0.00019 -0.00247 0.00193 -0.00054 1.89591 A38 1.95572 -0.00132 -0.00383 0.00033 -0.00350 1.95222 D1 1.04020 0.00019 0.00095 0.00160 0.00255 1.04274 D2 -3.09115 -0.00006 0.00143 -0.00006 0.00137 -3.08978 D3 -0.99135 -0.00010 0.00031 0.00132 0.00162 -0.98972 D4 -1.06203 0.00018 0.00100 0.00143 0.00243 -1.05960 D5 1.08980 -0.00006 0.00148 -0.00023 0.00125 1.09106 D6 -3.09357 -0.00010 0.00035 0.00115 0.00150 -3.09207 D7 3.13384 0.00019 0.00114 0.00135 0.00249 3.13634 D8 -0.99751 -0.00006 0.00162 -0.00030 0.00132 -0.99619 D9 1.10230 -0.00009 0.00049 0.00107 0.00157 1.10387 D10 1.15084 0.00005 -0.00472 -0.00917 -0.01389 1.13695 D11 -0.84175 -0.00001 -0.00559 -0.00918 -0.01477 -0.85651 D12 -2.99394 -0.00022 -0.00763 -0.01013 -0.01775 -3.01169 D13 -0.98058 0.00001 -0.00534 -0.00854 -0.01388 -0.99446 D14 -2.97317 -0.00005 -0.00620 -0.00855 -0.01475 -2.98792 D15 1.15783 -0.00026 -0.00824 -0.00950 -0.01774 1.14009 D16 -3.06929 0.00006 -0.00518 -0.00781 -0.01299 -3.08228 D17 1.22131 0.00000 -0.00604 -0.00782 -0.01387 1.20744 D18 -0.93088 -0.00021 -0.00808 -0.00877 -0.01685 -0.94774 D19 -1.08232 -0.00004 0.00062 0.00582 0.00644 -1.07588 D20 3.08588 0.00003 0.00097 0.00618 0.00714 3.09303 D21 0.99952 0.00000 0.00062 0.00624 0.00686 1.00638 D22 1.04197 -0.00005 0.00119 0.00534 0.00653 1.04850 D23 -1.07301 0.00001 0.00154 0.00570 0.00724 -1.06578 D24 3.12381 -0.00001 0.00119 0.00576 0.00695 3.13076 D25 3.10109 0.00007 0.00190 0.00397 0.00588 3.10697 D26 0.98611 0.00014 0.00225 0.00433 0.00659 0.99269 D27 -1.10026 0.00011 0.00191 0.00440 0.00630 -1.09395 D28 -1.02304 0.00002 0.00188 -0.00250 -0.00062 -1.02366 D29 -3.08408 -0.00014 0.00161 -0.00332 -0.00172 -3.08579 D30 1.08245 0.00010 0.00133 -0.00133 0.00001 1.08245 D31 -0.67774 0.00018 0.00808 0.00569 0.01377 -0.66396 D32 -2.72147 0.00027 0.00817 0.00570 0.01386 -2.70761 D33 1.45159 0.00031 0.01009 0.00392 0.01401 1.46560 D34 1.44265 -0.00006 0.00555 0.00456 0.01010 1.45275 D35 -0.60109 0.00003 0.00563 0.00456 0.01019 -0.59089 D36 -2.71121 0.00007 0.00755 0.00278 0.01034 -2.70087 D37 -2.82411 -0.00010 0.00579 0.00478 0.01056 -2.81354 D38 1.41534 0.00000 0.00587 0.00478 0.01065 1.42599 D39 -0.69478 0.00003 0.00779 0.00301 0.01080 -0.68398 D40 -3.07511 -0.00010 -0.00142 0.00159 0.00017 -3.07494 D41 -0.89952 0.00002 0.00189 -0.00032 0.00157 -0.89795 D42 1.12645 -0.00013 0.00013 -0.00035 -0.00022 1.12623 D43 -0.91193 -0.00002 0.00028 0.00008 0.00035 -0.91158 D44 1.26366 0.00011 0.00359 -0.00184 0.00175 1.26541 D45 -2.99356 -0.00004 0.00183 -0.00186 -0.00004 -2.99359 D46 1.07754 0.00002 0.00082 0.00016 0.00098 1.07852 D47 -3.03005 0.00015 0.00413 -0.00176 0.00237 -3.02768 D48 -1.00409 0.00000 0.00237 -0.00179 0.00059 -1.00350 D49 1.23403 -0.00013 0.00253 -0.00457 -0.00204 1.23200 D50 -0.89484 0.00002 0.00358 -0.00549 -0.00190 -0.89674 D51 -2.94120 0.00001 0.00225 -0.00430 -0.00205 -2.94325 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.038363 0.001800 NO RMS Displacement 0.012057 0.001200 NO Predicted change in Energy=-1.993084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.886770 -2.234426 0.195486 2 6 0 2.431348 -1.311691 0.392433 3 1 0 2.699636 -1.283816 1.449034 4 1 0 3.357724 -1.326516 -0.186186 5 6 0 1.578573 -0.103703 0.011488 6 6 0 0.285384 -0.116280 0.833942 7 1 0 0.569295 0.023992 1.878246 8 1 0 -0.155233 -1.113154 0.768669 9 6 0 -0.774283 0.923102 0.462290 10 1 0 -0.312735 1.874689 0.194294 11 1 0 -1.407997 1.123346 1.327144 12 6 0 -1.681900 0.519275 -0.683454 13 1 0 -2.370435 1.320456 -0.948295 14 1 0 -1.118811 0.192633 -1.552764 15 6 0 2.373286 1.184386 0.220178 16 1 0 2.651705 1.305699 1.267420 17 1 0 1.801690 2.057054 -0.091408 18 1 0 3.292544 1.159681 -0.368658 19 8 0 1.191058 -0.207277 -1.361767 20 1 0 1.981996 -0.252557 -1.900320 21 8 0 -2.489712 -0.633832 -0.333974 22 8 0 -3.400943 -0.337941 0.545832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089401 0.000000 3 H 1.770817 1.090487 0.000000 4 H 1.770221 1.092334 1.763192 0.000000 5 C 2.160745 1.526950 2.171632 2.167884 0.000000 6 C 2.731045 2.495816 2.751380 3.456097 1.532621 7 H 3.109321 2.731105 2.536324 3.723049 2.125967 8 H 2.399076 2.621330 2.939779 3.646661 2.144388 9 C 4.137919 3.908356 4.232288 4.749188 2.606432 10 H 4.660756 4.209782 4.541465 4.885156 2.743082 11 H 4.838468 4.641514 4.762555 5.568131 3.486575 12 C 4.592473 4.629123 5.195816 5.389994 3.391421 13 H 5.662969 5.637630 6.183449 6.356027 4.306284 14 H 4.240343 4.318611 5.076537 4.920845 3.132184 15 C 3.453344 2.502687 2.776439 2.727431 1.527840 16 H 3.777122 2.768553 2.596318 3.088687 2.171495 17 H 4.301901 3.461071 3.786909 3.725423 2.174682 18 H 3.716776 2.725546 3.102616 2.493736 2.162949 19 O 2.649224 2.415629 3.366800 2.707236 1.430637 20 H 2.886049 2.565229 3.577244 2.446277 1.959571 21 O 4.689971 5.020358 5.525480 5.890175 4.117199 22 O 5.628437 5.915009 6.239192 6.869695 5.013579 6 7 8 9 10 6 C 0.000000 7 H 1.091262 0.000000 8 H 1.091862 1.746197 0.000000 9 C 1.530142 2.149077 2.150216 0.000000 10 H 2.175052 2.653065 3.046624 1.091039 0.000000 11 H 2.155797 2.328513 2.623593 1.090717 1.745699 12 C 2.564494 3.446084 2.665370 1.516435 2.117121 13 H 3.506274 4.279272 3.711811 2.166874 2.418018 14 H 2.786315 3.827528 2.832422 2.170881 2.555637 15 C 2.535305 2.711104 3.460193 3.167661 2.773427 16 H 2.794531 2.520380 3.738783 3.540058 3.203632 17 H 2.806926 3.087341 3.823545 2.868461 2.141419 18 H 3.480996 3.708700 4.283277 4.157587 3.718358 19 O 2.376901 3.307228 2.678034 2.909898 3.002881 20 H 3.220753 4.043485 3.525887 3.815911 3.765418 21 O 3.055004 3.831994 2.625903 2.449648 3.363179 22 O 3.704207 4.203464 3.344435 2.914884 3.815276 11 12 13 14 15 11 H 0.000000 12 C 2.117175 0.000000 13 H 2.478460 1.089088 0.000000 14 H 3.040350 1.086031 1.789953 0.000000 15 C 3.940456 4.207548 4.887405 4.040004 0.000000 16 H 4.064234 4.817106 5.489217 4.838300 1.090390 17 H 3.631279 3.853659 4.322437 3.760446 1.088741 18 H 4.997214 5.025367 5.694836 4.668762 1.091959 19 O 3.969368 3.040045 3.897327 2.351999 2.415975 20 H 4.878698 3.937083 4.724868 3.151824 2.591221 21 O 2.648980 1.450638 2.052038 2.011931 5.221278 22 O 2.591841 2.280586 2.458586 3.145432 5.980405 16 17 18 19 20 16 H 0.000000 17 H 1.770162 0.000000 18 H 1.763164 1.762042 0.000000 19 O 3.366780 2.667185 2.696494 0.000000 20 H 3.593223 2.939214 2.461289 0.957953 0.000000 21 O 5.723671 5.071078 6.054121 3.845306 4.753418 22 O 6.313223 5.762765 6.919677 4.974181 5.913288 21 22 21 O 0.000000 22 O 1.300750 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 -1.879298 -2.237904 -0.141322 2 6 0 -2.422641 -1.320484 -0.364734 3 1 0 -2.686419 -1.320260 -1.422837 4 1 0 -3.351478 -1.319830 0.210118 5 6 0 -1.570982 -0.103183 -0.011982 6 6 0 -0.274310 -0.137742 -0.828299 7 1 0 -0.553714 -0.024832 -1.877126 8 1 0 0.165601 -1.132698 -0.735013 9 6 0 0.784208 0.910702 -0.479531 10 1 0 0.321928 1.869138 -0.238566 11 1 0 1.421681 1.087985 -1.346631 12 6 0 1.686769 0.536795 0.680276 13 1 0 2.374510 1.344434 0.926938 14 1 0 1.119846 0.233253 1.555447 15 6 0 -2.364252 1.179236 -0.257786 16 1 0 -2.638160 1.273113 -1.309029 17 1 0 -1.793616 2.059600 0.033230 18 1 0 -3.286018 1.170279 0.327569 19 8 0 -1.189359 -0.170807 1.365158 20 1 0 -1.982601 -0.201693 1.901336 21 8 0 2.495570 -0.625338 0.364621 22 8 0 3.410663 -0.352921 -0.518751 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2462298 0.7830870 0.7689264 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 494.2060817622 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 = 494.1913767106 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001853 0.000362 0.001047 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045263772 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 -0.000046618 -0.000017626 -0.000020337 2 6 -0.000024045 0.000091271 -0.000027371 3 1 -0.000018449 0.000035110 0.000017307 4 1 0.000005896 0.000016893 -0.000041488 5 6 0.000031880 0.000042111 -0.000109750 6 6 -0.000036592 -0.000015661 0.000032315 7 1 0.000013762 0.000027038 0.000029640 8 1 0.000027717 -0.000026588 -0.000039857 9 6 -0.000050822 0.000025731 0.000004228 10 1 -0.000066744 -0.000009340 -0.000040403 11 1 -0.000008868 -0.000028254 -0.000011362 12 6 -0.000020106 -0.000011197 0.000099548 13 1 -0.000016975 0.000044723 -0.000000190 14 1 0.000078486 -0.000037075 0.000003977 15 6 0.000058842 -0.000060717 0.000004478 16 1 -0.000011322 -0.000017721 0.000036869 17 1 0.000060968 -0.000006097 -0.000022517 18 1 0.000020401 -0.000030710 -0.000016620 19 8 -0.000169086 -0.000040498 0.000173156 20 1 0.000110639 0.000033041 -0.000007630 21 8 0.000432534 -0.000216861 -0.000472386 22 8 -0.000371499 0.000202426 0.000408393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472386 RMS 0.000120669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582790 RMS 0.000080480 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= -1.62D-05 DEPred=-1.99D-05 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 5.9149D-01 1.8591D-01 Trust test= 8.14D-01 RLast= 6.20D-02 DXMaxT set to 3.52D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00252 0.00286 0.00297 0.00425 0.00445 Eigenvalues --- 0.00768 0.01069 0.03297 0.03799 0.04425 Eigenvalues --- 0.04689 0.04807 0.05000 0.05334 0.05437 Eigenvalues --- 0.05510 0.05565 0.05573 0.06581 0.06827 Eigenvalues --- 0.08732 0.08987 0.11685 0.12436 0.12668 Eigenvalues --- 0.13871 0.15892 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16165 0.16337 0.17267 Eigenvalues --- 0.21869 0.22447 0.25403 0.25802 0.28368 Eigenvalues --- 0.28783 0.29137 0.29867 0.32789 0.33557 Eigenvalues --- 0.34017 0.34060 0.34100 0.34136 0.34158 Eigenvalues --- 0.34179 0.34204 0.34304 0.34411 0.34572 Eigenvalues --- 0.35612 0.37717 0.39215 0.52545 0.55369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.51912327D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.67973 0.19516 0.05306 0.07205 Iteration 1 RMS(Cart)= 0.00599229 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 0.00004 -0.00019 0.00038 0.00019 2.05886 R2 2.06072 0.00001 -0.00017 0.00031 0.00014 2.06086 R3 2.06421 0.00003 -0.00018 0.00033 0.00016 2.06437 R4 2.88552 -0.00016 -0.00072 0.00039 -0.00033 2.88518 R5 2.89623 0.00003 -0.00053 0.00080 0.00027 2.89651 R6 2.88720 -0.00003 -0.00066 0.00063 -0.00003 2.88717 R7 2.70351 -0.00014 0.00027 -0.00040 -0.00013 2.70338 R8 2.06219 0.00004 -0.00013 0.00030 0.00017 2.06236 R9 2.06332 0.00002 -0.00022 0.00038 0.00015 2.06347 R10 2.89155 0.00000 -0.00037 0.00043 0.00007 2.89162 R11 2.06177 -0.00003 -0.00023 0.00036 0.00013 2.06189 R12 2.06116 -0.00001 -0.00020 0.00029 0.00010 2.06125 R13 2.86565 -0.00009 -0.00058 0.00053 -0.00005 2.86560 R14 2.05808 0.00004 -0.00036 0.00060 0.00023 2.05831 R15 2.05230 0.00005 -0.00014 0.00022 0.00007 2.05237 R16 2.74131 -0.00004 0.00042 -0.00039 0.00003 2.74134 R17 2.06054 0.00003 -0.00014 0.00030 0.00016 2.06070 R18 2.05742 -0.00003 -0.00025 0.00034 0.00010 2.05752 R19 2.06350 0.00003 -0.00021 0.00038 0.00017 2.06368 R20 1.81027 0.00009 -0.00024 0.00055 0.00031 1.81058 R21 2.45806 0.00058 0.00036 0.00073 0.00110 2.45916 A1 1.89632 0.00004 0.00010 0.00009 0.00019 1.89651 A2 1.89303 0.00003 0.00015 -0.00003 0.00012 1.89314 A3 1.92389 -0.00003 -0.00010 -0.00006 -0.00016 1.92373 A4 1.88068 0.00004 0.00009 0.00015 0.00025 1.88093 A5 1.93789 -0.00004 -0.00016 -0.00006 -0.00022 1.93768 A6 1.93074 -0.00003 -0.00007 -0.00009 -0.00016 1.93057 A7 1.90801 -0.00003 -0.00007 -0.00011 -0.00018 1.90784 A8 1.92026 -0.00013 0.00005 -0.00060 -0.00055 1.91971 A9 1.91078 0.00004 -0.00033 0.00006 -0.00028 1.91051 A10 1.95251 0.00018 0.00049 0.00029 0.00078 1.95329 A11 1.86081 -0.00009 -0.00001 0.00002 0.00000 1.86081 A12 1.91033 0.00003 -0.00014 0.00037 0.00023 1.91055 A13 1.86812 0.00000 0.00012 0.00001 0.00013 1.86826 A14 1.89222 -0.00007 -0.00034 -0.00005 -0.00039 1.89182 A15 2.03580 0.00006 0.00033 -0.00012 0.00021 2.03601 A16 1.85413 0.00002 0.00021 0.00001 0.00023 1.85435 A17 1.90212 0.00002 -0.00001 0.00017 0.00016 1.90228 A18 1.90307 -0.00004 -0.00031 -0.00001 -0.00032 1.90275 A19 1.93815 0.00011 0.00014 0.00034 0.00048 1.93863 A20 1.91185 0.00004 -0.00015 -0.00001 -0.00016 1.91169 A21 2.00107 -0.00018 -0.00003 -0.00036 -0.00039 2.00068 A22 1.85504 -0.00002 0.00009 0.00021 0.00030 1.85534 A23 1.87535 -0.00001 0.00020 -0.00043 -0.00022 1.87513 A24 1.87574 0.00007 -0.00025 0.00028 0.00003 1.87577 A25 1.94574 -0.00001 0.00018 -0.00026 -0.00007 1.94567 A26 1.95471 -0.00006 0.00006 -0.00020 -0.00014 1.95457 A27 1.94223 0.00002 -0.00053 0.00045 -0.00007 1.94216 A28 1.93307 0.00004 0.00046 -0.00004 0.00042 1.93349 A29 1.86637 0.00001 -0.00030 0.00052 0.00022 1.86658 A30 1.81573 0.00001 0.00010 -0.00045 -0.00035 1.81538 A31 1.93671 -0.00004 -0.00016 -0.00002 -0.00019 1.93652 A32 1.94291 0.00007 0.00006 0.00013 0.00019 1.94310 A33 1.92320 -0.00005 -0.00016 -0.00006 -0.00022 1.92298 A34 1.89625 0.00000 0.00012 0.00002 0.00014 1.89640 A35 1.88123 0.00003 0.00007 -0.00001 0.00006 1.88129 A36 1.88155 -0.00001 0.00008 -0.00007 0.00001 1.88157 A37 1.89591 -0.00010 -0.00074 0.00009 -0.00065 1.89527 A38 1.95222 -0.00019 -0.00042 -0.00081 -0.00123 1.95098 D1 1.04274 -0.00007 -0.00056 -0.00005 -0.00061 1.04214 D2 -3.08978 0.00004 0.00004 -0.00015 -0.00011 -3.08990 D3 -0.98972 0.00003 -0.00032 -0.00004 -0.00035 -0.99008 D4 -1.05960 -0.00007 -0.00052 -0.00009 -0.00060 -1.06021 D5 1.09106 0.00004 0.00008 -0.00019 -0.00011 1.09095 D6 -3.09207 0.00003 -0.00027 -0.00007 -0.00035 -3.09242 D7 3.13634 -0.00008 -0.00049 -0.00018 -0.00067 3.13567 D8 -0.99619 0.00004 0.00011 -0.00029 -0.00018 -0.99637 D9 1.10387 0.00002 -0.00024 -0.00017 -0.00041 1.10345 D10 1.13695 0.00000 0.00311 0.00488 0.00799 1.14494 D11 -0.85651 0.00000 0.00296 0.00489 0.00785 -0.84866 D12 -3.01169 0.00006 0.00342 0.00503 0.00845 -3.00324 D13 -0.99446 0.00006 0.00277 0.00553 0.00829 -0.98617 D14 -2.98792 0.00007 0.00262 0.00553 0.00816 -2.97976 D15 1.14009 0.00013 0.00308 0.00568 0.00875 1.14884 D16 -3.08228 -0.00002 0.00267 0.00490 0.00757 -3.07471 D17 1.20744 -0.00001 0.00253 0.00490 0.00743 1.21487 D18 -0.94774 0.00005 0.00298 0.00505 0.00803 -0.93971 D19 -1.07588 0.00000 -0.00167 -0.00043 -0.00210 -1.07798 D20 3.09303 -0.00002 -0.00175 -0.00053 -0.00229 3.09074 D21 1.00638 -0.00002 -0.00179 -0.00049 -0.00228 1.00410 D22 1.04850 -0.00001 -0.00139 -0.00080 -0.00219 1.04631 D23 -1.06578 -0.00003 -0.00148 -0.00090 -0.00237 -1.06815 D24 3.13076 -0.00003 -0.00151 -0.00086 -0.00237 3.12839 D25 3.10697 0.00001 -0.00120 -0.00036 -0.00156 3.10541 D26 0.99269 -0.00002 -0.00128 -0.00046 -0.00175 0.99095 D27 -1.09395 -0.00001 -0.00132 -0.00042 -0.00174 -1.09569 D28 -1.02366 0.00000 0.00076 -0.00192 -0.00116 -1.02482 D29 -3.08579 0.00006 0.00103 -0.00183 -0.00080 -3.08659 D30 1.08245 -0.00012 0.00053 -0.00240 -0.00186 1.08059 D31 -0.66396 -0.00002 -0.00295 0.00333 0.00038 -0.66358 D32 -2.70761 -0.00008 -0.00305 0.00288 -0.00017 -2.70778 D33 1.46560 -0.00008 -0.00260 0.00277 0.00018 1.46578 D34 1.45275 0.00004 -0.00256 0.00340 0.00084 1.45359 D35 -0.59089 -0.00002 -0.00267 0.00295 0.00028 -0.59061 D36 -2.70087 -0.00002 -0.00221 0.00284 0.00063 -2.70024 D37 -2.81354 0.00006 -0.00248 0.00350 0.00102 -2.81253 D38 1.42599 0.00000 -0.00259 0.00305 0.00046 1.42646 D39 -0.68398 0.00000 -0.00213 0.00294 0.00081 -0.68317 D40 -3.07494 0.00000 -0.00032 0.00068 0.00036 -3.07457 D41 -0.89795 0.00000 0.00047 0.00029 0.00076 -0.89719 D42 1.12623 -0.00001 0.00030 -0.00011 0.00019 1.12642 D43 -0.91158 0.00001 -0.00001 0.00055 0.00055 -0.91103 D44 1.26541 0.00001 0.00078 0.00016 0.00094 1.26635 D45 -2.99359 -0.00001 0.00061 -0.00023 0.00037 -2.99322 D46 1.07852 0.00002 0.00008 0.00073 0.00080 1.07932 D47 -3.02768 0.00001 0.00087 0.00033 0.00120 -3.02649 D48 -1.00350 0.00000 0.00069 -0.00006 0.00063 -1.00287 D49 1.23200 0.00001 0.00164 -0.00308 -0.00144 1.23056 D50 -0.89674 0.00000 0.00193 -0.00337 -0.00145 -0.89819 D51 -2.94325 -0.00005 0.00150 -0.00335 -0.00185 -2.94510 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.017594 0.001800 NO RMS Displacement 0.005992 0.001200 NO Predicted change in Energy=-2.842890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.879779 -2.232781 0.189922 2 6 0 2.427694 -1.312386 0.389113 3 1 0 2.696606 -1.288057 1.445721 4 1 0 3.353662 -1.328576 -0.190279 5 6 0 1.578768 -0.100713 0.012008 6 6 0 0.285603 -0.111971 0.834789 7 1 0 0.569380 0.032439 1.878661 8 1 0 -0.153533 -1.109797 0.772816 9 6 0 -0.775919 0.924213 0.459377 10 1 0 -0.316453 1.875655 0.187046 11 1 0 -1.409761 1.126552 1.323714 12 6 0 -1.683045 0.513793 -0.684380 13 1 0 -2.372944 1.312812 -0.952691 14 1 0 -1.119423 0.183784 -1.552120 15 6 0 2.378435 1.183727 0.224121 16 1 0 2.655924 1.301788 1.272071 17 1 0 1.811000 2.059443 -0.086700 18 1 0 3.298450 1.156078 -0.363572 19 8 0 1.190694 -0.199388 -1.361377 20 1 0 1.981882 -0.244624 -1.899862 21 8 0 -2.488759 -0.639173 -0.329570 22 8 0 -3.399080 -0.339698 0.550822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089502 0.000000 3 H 1.771084 1.090562 0.000000 4 H 1.770444 1.092416 1.763480 0.000000 5 C 2.160550 1.526773 2.171378 2.167675 0.000000 6 C 2.730400 2.495632 2.751245 3.455991 1.532765 7 H 3.114515 2.735075 2.540912 3.726271 2.126261 8 H 2.394831 2.617443 2.933917 3.643602 2.144283 9 C 4.134241 3.907743 4.233845 4.748742 2.606753 10 H 4.658614 4.211268 4.546631 4.886635 2.743816 11 H 4.836494 4.641978 4.765236 5.568665 3.486841 12 C 4.582771 4.624446 5.192816 5.385803 3.391460 13 H 5.653534 5.633670 6.182009 6.352339 4.306359 14 H 4.227258 4.311491 5.071040 4.914298 3.131720 15 C 3.452876 2.502045 2.775474 2.726620 1.527823 16 H 3.777118 2.768683 2.595979 3.089355 2.171412 17 H 4.301678 3.460627 3.786604 3.724137 2.174844 18 H 3.715286 2.723613 3.099928 2.491301 2.162843 19 O 2.648784 2.415192 3.366418 2.706467 1.430568 20 H 2.886242 2.564814 3.576662 2.445282 1.959199 21 O 4.679057 5.014103 5.519123 5.884603 4.117206 22 O 5.619641 5.909617 6.233588 6.864884 5.012625 6 7 8 9 10 6 C 0.000000 7 H 1.091354 0.000000 8 H 1.091943 1.746482 0.000000 9 C 1.530177 2.149293 2.150071 0.000000 10 H 2.175476 2.653998 3.046735 1.091108 0.000000 11 H 2.155748 2.328530 2.623520 1.090768 1.745993 12 C 2.564182 3.445911 2.664371 1.516411 2.116985 13 H 3.506132 4.279390 3.711091 2.166894 2.417633 14 H 2.785480 3.826907 2.830481 2.170794 2.555755 15 C 2.536078 2.708439 3.460084 3.173742 2.782545 16 H 2.794342 2.516517 3.736047 3.546912 3.215840 17 H 2.809095 3.084316 3.826518 2.877342 2.152852 18 H 3.481560 3.706480 4.282728 4.163111 3.726726 19 O 2.376968 3.307207 2.681525 2.906061 2.995815 20 H 3.220757 4.043409 3.528701 3.812828 3.759403 21 O 3.054629 3.831391 2.624885 2.449578 3.363059 22 O 3.702619 4.201229 3.343039 2.913213 3.813491 11 12 13 14 15 11 H 0.000000 12 C 2.117215 0.000000 13 H 2.478796 1.089212 0.000000 14 H 3.040317 1.086070 1.790345 0.000000 15 C 3.944971 4.215424 4.896646 4.048447 0.000000 16 H 4.069787 4.824447 5.499018 4.845537 1.090476 17 H 3.637699 3.867119 4.337371 3.775305 1.088793 18 H 5.001505 5.032965 5.704063 4.677136 1.092051 19 O 3.966131 3.037323 3.892723 2.349435 2.416100 20 H 4.875942 3.935007 4.720938 3.150008 2.590125 21 O 2.648654 1.450654 2.052301 2.011708 5.226768 22 O 2.589333 2.280120 2.458515 3.145351 5.983915 16 17 18 19 20 16 H 0.000000 17 H 1.770366 0.000000 18 H 1.763349 1.762167 0.000000 19 O 3.366820 2.666814 2.697320 0.000000 20 H 3.592615 2.936917 2.460793 0.958118 0.000000 21 O 5.727158 5.082267 6.059362 3.846610 4.754799 22 O 6.314883 5.771243 6.923177 4.974155 5.913514 21 22 21 O 0.000000 22 O 1.301330 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 -1.868710 -2.239104 -0.135892 2 6 0 -2.416643 -1.324912 -0.361808 3 1 0 -2.680483 -1.328655 -1.419967 4 1 0 -3.345376 -1.326991 0.213366 5 6 0 -1.570842 -0.102740 -0.012589 6 6 0 -0.273714 -0.134051 -0.828584 7 1 0 -0.552609 -0.017438 -1.877236 8 1 0 0.166186 -1.129380 -0.738326 9 6 0 0.784877 0.912901 -0.475431 10 1 0 0.323085 1.870615 -0.230385 11 1 0 1.422662 1.093236 -1.341736 12 6 0 1.686916 0.533739 0.683044 13 1 0 2.374658 1.340352 0.933581 14 1 0 1.119470 0.225953 1.556439 15 6 0 -2.370850 1.174730 -0.262189 16 1 0 -2.643410 1.264903 -1.314196 17 1 0 -1.805858 2.058982 0.028243 18 1 0 -3.293658 1.161420 0.321612 19 8 0 -1.189289 -0.164858 1.364757 20 1 0 -1.983015 -0.196887 1.900447 21 8 0 2.495564 -0.627181 0.362499 22 8 0 3.409799 -0.349836 -0.521082 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2466552 0.7831354 0.7690130 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 494.2095710679 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 = 494.1948661929 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 0.000035 -0.000450 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045266283 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 0.000017594 0.000026674 0.000001965 2 6 0.000015775 -0.000015209 0.000014623 3 1 -0.000015665 0.000001266 -0.000026636 4 1 -0.000024142 0.000001608 0.000013753 5 6 -0.000018256 -0.000009949 -0.000085350 6 6 0.000010819 -0.000013190 0.000039428 7 1 -0.000006353 -0.000022726 -0.000028435 8 1 0.000012011 0.000038863 -0.000001291 9 6 0.000022758 0.000073311 0.000010874 10 1 0.000006127 -0.000042638 -0.000021248 11 1 0.000015614 -0.000007494 -0.000053182 12 6 0.000010110 -0.000086843 0.000013738 13 1 0.000031938 -0.000044073 -0.000005161 14 1 0.000048239 0.000047291 0.000006938 15 6 -0.000024191 0.000005870 0.000019371 16 1 -0.000011347 -0.000013929 -0.000034989 17 1 0.000004867 -0.000010583 0.000017582 18 1 -0.000027990 -0.000004846 0.000008707 19 8 0.000055951 -0.000019432 0.000035133 20 1 -0.000055148 0.000029437 0.000035381 21 8 0.000040593 0.000121832 -0.000045375 22 8 -0.000109304 -0.000055239 0.000084175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121832 RMS 0.000038400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214324 RMS 0.000038428 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= -2.51D-06 DEPred=-2.84D-06 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.9149D-01 7.6734D-02 Trust test= 8.83D-01 RLast= 2.56D-02 DXMaxT set to 3.52D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00285 0.00299 0.00425 0.00480 Eigenvalues --- 0.00742 0.01041 0.03314 0.03790 0.04397 Eigenvalues --- 0.04689 0.04745 0.04998 0.05391 0.05436 Eigenvalues --- 0.05512 0.05568 0.05574 0.06728 0.06890 Eigenvalues --- 0.08716 0.08989 0.11620 0.12487 0.12690 Eigenvalues --- 0.14008 0.15889 0.15936 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16086 0.16373 0.17741 Eigenvalues --- 0.21703 0.23247 0.25286 0.27752 0.28723 Eigenvalues --- 0.28939 0.29255 0.29948 0.32890 0.34004 Eigenvalues --- 0.34033 0.34097 0.34111 0.34133 0.34174 Eigenvalues --- 0.34200 0.34295 0.34406 0.34554 0.35186 Eigenvalues --- 0.36279 0.37717 0.38686 0.50192 0.54877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.04431996D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86649 0.10883 0.03102 -0.01168 0.00533 Iteration 1 RMS(Cart)= 0.00134379 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 -0.00003 -0.00004 0.00000 -0.00003 2.05883 R2 2.06086 -0.00003 -0.00003 -0.00001 -0.00004 2.06082 R3 2.06437 -0.00003 -0.00003 0.00000 -0.00003 2.06434 R4 2.88518 -0.00001 0.00003 -0.00009 -0.00006 2.88513 R5 2.89651 -0.00007 -0.00009 0.00001 -0.00008 2.89643 R6 2.88717 -0.00005 -0.00001 -0.00009 -0.00010 2.88707 R7 2.70338 -0.00007 0.00002 -0.00029 -0.00027 2.70311 R8 2.06236 -0.00003 -0.00003 -0.00002 -0.00005 2.06231 R9 2.06347 -0.00004 -0.00003 -0.00003 -0.00006 2.06341 R10 2.89162 -0.00004 -0.00003 -0.00005 -0.00008 2.89153 R11 2.06189 -0.00003 -0.00003 -0.00001 -0.00004 2.06186 R12 2.06125 -0.00005 -0.00002 -0.00009 -0.00011 2.06114 R13 2.86560 -0.00005 -0.00002 -0.00008 -0.00010 2.86550 R14 2.05831 -0.00005 -0.00005 0.00000 -0.00005 2.05826 R15 2.05237 0.00000 0.00000 0.00002 0.00002 2.05240 R16 2.74134 0.00000 0.00000 -0.00011 -0.00011 2.74122 R17 2.06070 -0.00004 -0.00003 -0.00004 -0.00007 2.06064 R18 2.05752 -0.00002 -0.00003 0.00002 -0.00001 2.05751 R19 2.06368 -0.00003 -0.00003 0.00001 -0.00003 2.06365 R20 1.81058 -0.00007 -0.00006 0.00002 -0.00004 1.81054 R21 2.45916 0.00012 -0.00017 0.00045 0.00028 2.45944 A1 1.89651 0.00000 -0.00003 0.00007 0.00004 1.89655 A2 1.89314 0.00000 -0.00001 0.00002 0.00001 1.89315 A3 1.92373 0.00000 0.00002 -0.00004 -0.00002 1.92371 A4 1.88093 0.00001 -0.00003 0.00012 0.00009 1.88102 A5 1.93768 -0.00001 0.00003 -0.00011 -0.00008 1.93760 A6 1.93057 0.00000 0.00002 -0.00005 -0.00003 1.93055 A7 1.90784 0.00003 0.00003 0.00013 0.00015 1.90799 A8 1.91971 0.00001 0.00009 -0.00017 -0.00008 1.91963 A9 1.91051 0.00000 0.00006 0.00009 0.00014 1.91065 A10 1.95329 -0.00004 -0.00008 -0.00021 -0.00029 1.95300 A11 1.86081 -0.00001 -0.00008 0.00007 0.00000 1.86080 A12 1.91055 0.00001 -0.00002 0.00011 0.00008 1.91064 A13 1.86826 0.00005 0.00006 0.00010 0.00016 1.86842 A14 1.89182 0.00005 -0.00001 0.00011 0.00009 1.89192 A15 2.03601 -0.00016 -0.00008 -0.00052 -0.00061 2.03540 A16 1.85435 -0.00003 -0.00002 0.00009 0.00007 1.85442 A17 1.90228 0.00006 0.00006 0.00024 0.00030 1.90258 A18 1.90275 0.00004 0.00001 0.00004 0.00004 1.90279 A19 1.93863 0.00000 -0.00007 0.00000 -0.00008 1.93855 A20 1.91169 0.00004 0.00008 0.00024 0.00031 1.91200 A21 2.00068 -0.00006 -0.00001 -0.00035 -0.00036 2.00031 A22 1.85534 0.00000 -0.00003 0.00032 0.00028 1.85563 A23 1.87513 0.00002 0.00000 -0.00020 -0.00020 1.87493 A24 1.87577 0.00001 0.00004 0.00004 0.00009 1.87586 A25 1.94567 0.00001 0.00002 -0.00003 -0.00001 1.94566 A26 1.95457 -0.00007 0.00000 -0.00050 -0.00050 1.95407 A27 1.94216 0.00005 0.00001 0.00033 0.00034 1.94250 A28 1.93349 0.00001 -0.00006 -0.00007 -0.00013 1.93335 A29 1.86658 -0.00003 -0.00003 0.00003 0.00000 1.86659 A30 1.81538 0.00003 0.00006 0.00029 0.00035 1.81573 A31 1.93652 -0.00001 0.00003 -0.00014 -0.00011 1.93641 A32 1.94310 0.00001 -0.00001 0.00009 0.00008 1.94318 A33 1.92298 -0.00001 0.00002 -0.00009 -0.00007 1.92291 A34 1.89640 0.00000 -0.00002 0.00002 0.00001 1.89640 A35 1.88129 0.00001 -0.00001 0.00006 0.00005 1.88134 A36 1.88157 0.00001 -0.00001 0.00006 0.00005 1.88162 A37 1.89527 0.00000 0.00008 -0.00011 -0.00003 1.89524 A38 1.95098 0.00021 0.00018 0.00041 0.00060 1.95158 D1 1.04214 0.00002 -0.00001 0.00075 0.00075 1.04288 D2 -3.08990 -0.00001 -0.00003 0.00046 0.00044 -3.08946 D3 -0.99008 0.00000 0.00004 0.00055 0.00058 -0.98949 D4 -1.06021 0.00002 -0.00001 0.00077 0.00076 -1.05945 D5 1.09095 -0.00001 -0.00003 0.00048 0.00045 1.09140 D6 -3.09242 0.00001 0.00004 0.00056 0.00060 -3.09182 D7 3.13567 0.00002 0.00000 0.00073 0.00073 3.13639 D8 -0.99637 -0.00001 -0.00002 0.00043 0.00042 -0.99595 D9 1.10345 0.00000 0.00005 0.00052 0.00056 1.10402 D10 1.14494 0.00000 -0.00062 0.00118 0.00056 1.14550 D11 -0.84866 -0.00002 -0.00062 0.00098 0.00036 -0.84830 D12 -3.00324 0.00000 -0.00056 0.00122 0.00067 -3.00257 D13 -0.98617 0.00000 -0.00070 0.00145 0.00075 -0.98542 D14 -2.97976 -0.00002 -0.00070 0.00124 0.00054 -2.97922 D15 1.14884 0.00000 -0.00064 0.00149 0.00085 1.14969 D16 -3.07471 0.00001 -0.00058 0.00139 0.00081 -3.07390 D17 1.21487 0.00000 -0.00058 0.00119 0.00060 1.21548 D18 -0.93971 0.00001 -0.00052 0.00143 0.00092 -0.93879 D19 -1.07798 0.00000 0.00018 0.00111 0.00129 -1.07669 D20 3.09074 0.00001 0.00019 0.00111 0.00131 3.09205 D21 1.00410 0.00000 0.00020 0.00104 0.00124 1.00534 D22 1.04631 0.00002 0.00023 0.00101 0.00124 1.04755 D23 -1.06815 0.00002 0.00024 0.00101 0.00125 -1.06690 D24 3.12839 0.00002 0.00024 0.00094 0.00118 3.12958 D25 3.10541 -0.00001 0.00007 0.00104 0.00111 3.10652 D26 0.99095 -0.00001 0.00008 0.00104 0.00112 0.99207 D27 -1.09569 -0.00001 0.00009 0.00097 0.00105 -1.09464 D28 -1.02482 -0.00001 0.00014 -0.00167 -0.00153 -1.02635 D29 -3.08659 -0.00004 0.00012 -0.00191 -0.00178 -3.08838 D30 1.08059 0.00001 0.00027 -0.00175 -0.00148 1.07910 D31 -0.66358 0.00002 -0.00085 0.00238 0.00154 -0.66204 D32 -2.70778 -0.00001 -0.00081 0.00185 0.00104 -2.70674 D33 1.46578 -0.00001 -0.00092 0.00186 0.00094 1.46672 D34 1.45359 0.00001 -0.00078 0.00234 0.00156 1.45515 D35 -0.59061 -0.00002 -0.00075 0.00181 0.00106 -0.58955 D36 -2.70024 -0.00002 -0.00085 0.00182 0.00096 -2.69928 D37 -2.81253 0.00003 -0.00077 0.00260 0.00183 -2.81070 D38 1.42646 0.00000 -0.00073 0.00207 0.00133 1.42779 D39 -0.68317 0.00001 -0.00084 0.00207 0.00123 -0.68194 D40 -3.07457 0.00003 0.00002 0.00062 0.00065 -3.07393 D41 -0.89719 -0.00001 -0.00004 0.00012 0.00008 -0.89711 D42 1.12642 0.00002 0.00004 0.00038 0.00042 1.12684 D43 -0.91103 0.00000 -0.00008 0.00023 0.00015 -0.91088 D44 1.26635 -0.00004 -0.00014 -0.00028 -0.00042 1.26593 D45 -2.99322 0.00000 -0.00006 -0.00001 -0.00008 -2.99330 D46 1.07932 0.00001 -0.00010 0.00052 0.00042 1.07974 D47 -3.02649 -0.00002 -0.00016 0.00001 -0.00015 -3.02663 D48 -1.00287 0.00001 -0.00008 0.00028 0.00020 -1.00268 D49 1.23056 0.00002 0.00028 -0.00120 -0.00092 1.22963 D50 -0.89819 -0.00001 0.00026 -0.00138 -0.00112 -0.89931 D51 -2.94510 -0.00002 0.00032 -0.00144 -0.00113 -2.94623 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005006 0.001800 NO RMS Displacement 0.001344 0.001200 NO Predicted change in Energy=-3.815153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.879705 -2.232756 0.188517 2 6 0 2.427466 -1.312495 0.388652 3 1 0 2.695826 -1.288868 1.445392 4 1 0 3.353668 -1.328167 -0.190347 5 6 0 1.578639 -0.100626 0.012070 6 6 0 0.285548 -0.111818 0.834891 7 1 0 0.569186 0.032824 1.878743 8 1 0 -0.153682 -1.109577 0.773035 9 6 0 -0.775553 0.924399 0.458557 10 1 0 -0.315609 1.875061 0.184397 11 1 0 -1.409128 1.128367 1.322633 12 6 0 -1.682910 0.512586 -0.684446 13 1 0 -2.372191 1.311612 -0.954215 14 1 0 -1.119023 0.181210 -1.551506 15 6 0 2.378389 1.183574 0.224953 16 1 0 2.656818 1.300282 1.272769 17 1 0 1.810652 2.059672 -0.084224 18 1 0 3.297834 1.156611 -0.363640 19 8 0 1.190492 -0.198504 -1.361200 20 1 0 1.981641 -0.242145 -1.899834 21 8 0 -2.489445 -0.639268 -0.328140 22 8 0 -3.399359 -0.338853 0.552571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089484 0.000000 3 H 1.771077 1.090539 0.000000 4 H 1.770420 1.092400 1.763503 0.000000 5 C 2.160498 1.526744 2.171276 2.167616 0.000000 6 C 2.730845 2.495710 2.750927 3.456007 1.532724 7 H 3.115633 2.735590 2.541114 3.726495 2.126328 8 H 2.395382 2.617489 2.933242 3.643816 2.144292 9 C 4.134119 3.907417 4.233541 4.748220 2.606194 10 H 4.657636 4.210308 4.546350 4.885151 2.742483 11 H 4.837333 4.642153 4.765370 5.568474 3.486367 12 C 4.581614 4.623597 5.191799 5.385130 3.390998 13 H 5.652167 5.632578 6.181052 6.351172 4.305482 14 H 4.224604 4.309635 5.069083 4.912834 3.130748 15 C 3.452727 2.501913 2.775466 2.726259 1.527772 16 H 3.776488 2.767827 2.595192 3.087888 2.171261 17 H 4.301638 3.460575 3.786289 3.724193 2.174854 18 H 3.715343 2.723962 3.100867 2.491439 2.162737 19 O 2.648550 2.415174 3.366287 2.706727 1.430423 20 H 2.886889 2.565459 3.577182 2.446273 1.959034 21 O 4.679274 5.014284 5.518554 5.885197 4.117668 22 O 5.620313 5.909885 6.233053 6.865424 5.012919 6 7 8 9 10 6 C 0.000000 7 H 1.091329 0.000000 8 H 1.091912 1.746484 0.000000 9 C 1.530133 2.149455 2.150041 0.000000 10 H 2.175367 2.654714 3.046437 1.091087 0.000000 11 H 2.155894 2.328777 2.624233 1.090710 1.746115 12 C 2.563804 3.445583 2.663494 1.516358 2.116776 13 H 3.505799 4.279328 3.710435 2.166821 2.417321 14 H 2.784524 3.826052 2.828693 2.170404 2.554988 15 C 2.535754 2.707852 3.459815 3.173183 2.781622 16 H 2.794403 2.516319 3.735781 3.547590 3.217180 17 H 2.808217 3.082627 3.825917 2.876093 2.151098 18 H 3.481272 3.706304 4.282592 4.162019 3.724712 19 O 2.376816 3.307077 2.681756 2.904782 2.992805 20 H 3.220627 4.043300 3.529344 3.811161 3.755521 21 O 3.054739 3.831092 2.624798 2.449770 3.363051 22 O 3.702673 4.200741 3.343208 2.913590 3.813985 11 12 13 14 15 11 H 0.000000 12 C 2.117193 0.000000 13 H 2.478932 1.089186 0.000000 14 H 3.040057 1.086081 1.790250 0.000000 15 C 3.943759 4.215612 4.896411 4.048756 0.000000 16 H 4.069884 4.825390 5.500047 4.846217 1.090441 17 H 3.635046 3.867650 4.337356 3.776841 1.088789 18 H 4.999980 5.032444 5.702805 4.676650 1.092038 19 O 3.965044 3.036459 3.890860 2.348245 2.416013 20 H 4.874414 3.933919 4.718496 3.148758 2.589363 21 O 2.648900 1.450593 2.052231 2.011932 5.227282 22 O 2.589740 2.280648 2.459576 3.146036 5.983936 16 17 18 19 20 16 H 0.000000 17 H 1.770339 0.000000 18 H 1.763342 1.762187 0.000000 19 O 3.366640 2.667325 2.696730 0.000000 20 H 3.591706 2.936671 2.459426 0.958096 0.000000 21 O 5.727896 5.082776 6.059624 3.847522 4.755895 22 O 6.315278 5.770845 6.923023 4.974831 5.914288 21 22 21 O 0.000000 22 O 1.301477 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 -1.868587 -2.239326 -0.133033 2 6 0 -2.416373 -1.325483 -0.360620 3 1 0 -2.679450 -1.330668 -1.418939 4 1 0 -3.345453 -1.326722 0.213963 5 6 0 -1.570814 -0.102839 -0.012595 6 6 0 -0.273596 -0.134559 -0.828353 7 1 0 -0.552152 -0.018446 -1.877125 8 1 0 0.166442 -1.129735 -0.737448 9 6 0 0.784433 0.912757 -0.474785 10 1 0 0.322047 1.869878 -0.228635 11 1 0 1.422109 1.094176 -1.340871 12 6 0 1.686503 0.533027 0.683411 13 1 0 2.373520 1.339898 0.934990 14 1 0 1.118643 0.224415 1.556260 15 6 0 -2.370932 1.174151 -0.263987 16 1 0 -2.644227 1.262240 -1.315943 17 1 0 -1.805743 2.058974 0.024303 18 1 0 -3.293290 1.161891 0.320524 19 8 0 -1.189457 -0.163201 1.364733 20 1 0 -1.983252 -0.193316 1.900394 21 8 0 2.496115 -0.626989 0.362296 22 8 0 3.410101 -0.349257 -0.521638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2473302 0.7830986 0.7690119 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 494.2244806136 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 = 494.2097749488 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000307 0.000017 -0.000044 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) = -462.045266768 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010941 0.000015751 0.000003313 2 6 0.000008985 -0.000015880 -0.000000278 3 1 -0.000006607 -0.000004488 -0.000015125 4 1 -0.000013610 -0.000004266 0.000012086 5 6 0.000002187 0.000001338 0.000006971 6 6 0.000009999 -0.000010454 0.000021659 7 1 -0.000003675 -0.000019604 -0.000020623 8 1 0.000004086 0.000018311 0.000006334 9 6 -0.000009179 0.000039341 0.000014042 10 1 -0.000006629 -0.000028389 -0.000003486 11 1 0.000010200 0.000007728 -0.000020076 12 6 -0.000031144 -0.000004199 0.000024512 13 1 0.000013407 -0.000022323 -0.000006929 14 1 -0.000010635 0.000003263 0.000007080 15 6 -0.000007652 0.000013721 0.000000064 16 1 -0.000002365 -0.000003775 -0.000018655 17 1 0.000015848 -0.000008017 0.000013193 18 1 -0.000012412 0.000004002 0.000009306 19 8 0.000048716 -0.000025191 -0.000025389 20 1 -0.000040372 0.000020591 0.000015391 21 8 -0.000022020 0.000027969 0.000013928 22 8 0.000041932 -0.000005426 -0.000037316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048716 RMS 0.000017835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055569 RMS 0.000011975 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.86D-07 DEPred=-3.82D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.09D-03 DXMaxT set to 3.52D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00284 0.00299 0.00425 0.00469 Eigenvalues --- 0.00732 0.00960 0.03305 0.03770 0.04381 Eigenvalues --- 0.04684 0.04838 0.04984 0.05409 0.05437 Eigenvalues --- 0.05513 0.05566 0.05569 0.06708 0.06864 Eigenvalues --- 0.08692 0.08974 0.11839 0.12487 0.12616 Eigenvalues --- 0.14058 0.15789 0.15928 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16342 0.16437 0.17733 Eigenvalues --- 0.21554 0.23232 0.25009 0.27847 0.28651 Eigenvalues --- 0.29044 0.29558 0.30449 0.33920 0.33998 Eigenvalues --- 0.34033 0.34099 0.34107 0.34160 0.34185 Eigenvalues --- 0.34219 0.34291 0.34352 0.34499 0.34745 Eigenvalues --- 0.37293 0.37827 0.39934 0.54074 0.58303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.87372056D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37894 -0.33421 -0.03495 -0.01188 0.00210 Iteration 1 RMS(Cart)= 0.00321326 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 -0.00002 0.00000 -0.00005 -0.00005 2.05877 R2 2.06082 -0.00002 0.00000 -0.00005 -0.00005 2.06077 R3 2.06434 -0.00002 0.00000 -0.00005 -0.00005 2.06429 R4 2.88513 0.00001 -0.00003 0.00008 0.00004 2.88517 R5 2.89643 0.00000 -0.00001 0.00004 0.00003 2.89646 R6 2.88707 0.00000 -0.00004 0.00008 0.00004 2.88711 R7 2.70311 0.00001 -0.00010 -0.00011 -0.00021 2.70289 R8 2.06231 -0.00002 0.00000 -0.00008 -0.00009 2.06223 R9 2.06341 -0.00002 -0.00001 -0.00005 -0.00006 2.06335 R10 2.89153 0.00002 -0.00003 0.00010 0.00008 2.89161 R11 2.06186 -0.00003 0.00000 -0.00009 -0.00009 2.06176 R12 2.06114 -0.00002 -0.00003 -0.00007 -0.00010 2.06104 R13 2.86550 0.00000 -0.00003 0.00004 0.00001 2.86551 R14 2.05826 -0.00002 0.00000 -0.00004 -0.00004 2.05822 R15 2.05240 -0.00001 0.00001 -0.00001 0.00000 2.05240 R16 2.74122 -0.00003 -0.00003 -0.00027 -0.00030 2.74092 R17 2.06064 -0.00002 -0.00001 -0.00007 -0.00008 2.06056 R18 2.05751 -0.00002 0.00001 -0.00005 -0.00004 2.05748 R19 2.06365 -0.00002 0.00000 -0.00004 -0.00003 2.06362 R20 1.81054 -0.00004 0.00001 -0.00008 -0.00007 1.81046 R21 2.45944 -0.00006 0.00018 -0.00014 0.00004 2.45947 A1 1.89655 0.00000 0.00003 -0.00003 -0.00001 1.89654 A2 1.89315 0.00000 0.00001 -0.00003 -0.00003 1.89312 A3 1.92371 0.00000 -0.00001 -0.00002 -0.00003 1.92368 A4 1.88102 0.00000 0.00005 0.00002 0.00006 1.88108 A5 1.93760 0.00000 -0.00004 0.00001 -0.00004 1.93756 A6 1.93055 0.00001 -0.00002 0.00006 0.00004 1.93058 A7 1.90799 0.00001 0.00006 0.00006 0.00011 1.90810 A8 1.91963 0.00001 -0.00005 -0.00001 -0.00007 1.91957 A9 1.91065 -0.00001 0.00004 0.00009 0.00013 1.91079 A10 1.95300 -0.00001 -0.00009 -0.00017 -0.00026 1.95274 A11 1.86080 0.00001 0.00001 -0.00005 -0.00004 1.86076 A12 1.91064 0.00000 0.00004 0.00009 0.00013 1.91076 A13 1.86842 0.00000 0.00005 0.00003 0.00008 1.86849 A14 1.89192 0.00002 0.00004 0.00009 0.00014 1.89205 A15 2.03540 -0.00002 -0.00022 -0.00031 -0.00054 2.03487 A16 1.85442 -0.00001 0.00004 -0.00010 -0.00006 1.85436 A17 1.90258 0.00002 0.00009 0.00034 0.00043 1.90301 A18 1.90279 0.00000 0.00002 -0.00003 -0.00001 1.90278 A19 1.93855 0.00000 -0.00001 -0.00008 -0.00008 1.93847 A20 1.91200 0.00001 0.00009 0.00031 0.00041 1.91241 A21 2.00031 -0.00001 -0.00014 -0.00025 -0.00039 1.99992 A22 1.85563 0.00000 0.00012 0.00009 0.00021 1.85584 A23 1.87493 0.00000 -0.00008 -0.00018 -0.00026 1.87467 A24 1.87586 0.00000 0.00003 0.00013 0.00015 1.87602 A25 1.94566 0.00001 -0.00001 0.00011 0.00010 1.94576 A26 1.95407 0.00000 -0.00018 -0.00012 -0.00031 1.95376 A27 1.94250 0.00001 0.00012 0.00022 0.00033 1.94283 A28 1.93335 -0.00001 -0.00002 -0.00018 -0.00020 1.93315 A29 1.86659 -0.00001 0.00001 0.00007 0.00009 1.86667 A30 1.81573 -0.00001 0.00010 -0.00011 -0.00001 1.81572 A31 1.93641 0.00000 -0.00005 -0.00005 -0.00011 1.93630 A32 1.94318 0.00001 0.00003 0.00018 0.00021 1.94339 A33 1.92291 0.00000 -0.00003 0.00001 -0.00002 1.92289 A34 1.89640 -0.00001 0.00001 -0.00006 -0.00005 1.89635 A35 1.88134 0.00000 0.00002 -0.00005 -0.00002 1.88132 A36 1.88162 -0.00001 0.00003 -0.00003 -0.00001 1.88161 A37 1.89524 0.00002 -0.00005 0.00020 0.00014 1.89538 A38 1.95158 -0.00002 0.00013 -0.00008 0.00005 1.95163 D1 1.04288 0.00001 0.00029 0.00053 0.00082 1.04370 D2 -3.08946 0.00000 0.00018 0.00034 0.00052 -3.08894 D3 -0.98949 0.00000 0.00022 0.00050 0.00072 -0.98877 D4 -1.05945 0.00001 0.00029 0.00058 0.00087 -1.05858 D5 1.09140 0.00000 0.00018 0.00039 0.00057 1.09197 D6 -3.09182 0.00000 0.00022 0.00055 0.00078 -3.09105 D7 3.13639 0.00001 0.00028 0.00051 0.00079 3.13718 D8 -0.99595 0.00000 0.00017 0.00032 0.00049 -0.99546 D9 1.10402 0.00000 0.00021 0.00049 0.00069 1.10471 D10 1.14550 0.00000 0.00041 0.00166 0.00207 1.14757 D11 -0.84830 0.00000 0.00032 0.00172 0.00204 -0.84627 D12 -3.00257 0.00000 0.00042 0.00191 0.00233 -3.00024 D13 -0.98542 0.00000 0.00049 0.00175 0.00225 -0.98317 D14 -2.97922 0.00000 0.00040 0.00181 0.00221 -2.97701 D15 1.14969 0.00000 0.00050 0.00201 0.00251 1.15220 D16 -3.07390 0.00000 0.00049 0.00178 0.00226 -3.07164 D17 1.21548 0.00000 0.00040 0.00184 0.00223 1.21771 D18 -0.93879 0.00000 0.00050 0.00203 0.00253 -0.93627 D19 -1.07669 0.00000 0.00045 0.00113 0.00159 -1.07510 D20 3.09205 0.00000 0.00046 0.00113 0.00159 3.09363 D21 1.00534 0.00000 0.00043 0.00105 0.00148 1.00681 D22 1.04755 0.00000 0.00043 0.00108 0.00151 1.04906 D23 -1.06690 0.00000 0.00043 0.00108 0.00151 -1.06539 D24 3.12958 0.00000 0.00040 0.00100 0.00140 3.13098 D25 3.10652 0.00000 0.00041 0.00097 0.00138 3.10790 D26 0.99207 0.00000 0.00042 0.00096 0.00138 0.99345 D27 -1.09464 0.00000 0.00039 0.00089 0.00127 -1.09337 D28 -1.02635 -0.00001 -0.00063 -0.00186 -0.00249 -1.02883 D29 -3.08838 -0.00002 -0.00072 -0.00195 -0.00267 -3.09105 D30 1.07910 0.00000 -0.00064 -0.00176 -0.00240 1.07670 D31 -0.66204 0.00001 0.00081 0.00284 0.00365 -0.65839 D32 -2.70674 0.00001 0.00060 0.00259 0.00319 -2.70354 D33 1.46672 0.00001 0.00059 0.00236 0.00296 1.46968 D34 1.45515 0.00001 0.00079 0.00293 0.00372 1.45887 D35 -0.58955 0.00000 0.00058 0.00268 0.00326 -0.58629 D36 -2.69928 0.00000 0.00057 0.00245 0.00303 -2.69625 D37 -2.81070 0.00001 0.00090 0.00297 0.00387 -2.80682 D38 1.42779 0.00000 0.00069 0.00272 0.00341 1.43120 D39 -0.68194 0.00000 0.00069 0.00249 0.00318 -0.67876 D40 -3.07393 0.00001 0.00025 0.00048 0.00073 -3.07320 D41 -0.89711 0.00000 0.00008 0.00024 0.00032 -0.89679 D42 1.12684 0.00000 0.00016 0.00017 0.00033 1.12717 D43 -0.91088 0.00000 0.00008 0.00007 0.00016 -0.91073 D44 1.26593 0.00000 -0.00009 -0.00016 -0.00025 1.26568 D45 -2.99330 0.00000 -0.00001 -0.00024 -0.00024 -2.99354 D46 1.07974 0.00000 0.00020 0.00015 0.00035 1.08009 D47 -3.02663 0.00000 0.00003 -0.00009 -0.00006 -3.02669 D48 -1.00268 0.00000 0.00011 -0.00016 -0.00005 -1.00272 D49 1.22963 0.00000 -0.00043 -0.00060 -0.00103 1.22860 D50 -0.89931 -0.00001 -0.00050 -0.00092 -0.00142 -0.90072 D51 -2.94623 0.00000 -0.00052 -0.00070 -0.00123 -2.94746 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012259 0.001800 NO RMS Displacement 0.003213 0.001200 NO Predicted change in Energy=-1.939403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.878694 -2.232476 0.185223 2 6 0 2.426768 -1.312907 0.387517 3 1 0 2.693964 -1.291240 1.444564 4 1 0 3.353542 -1.328149 -0.190528 5 6 0 1.578997 -0.099901 0.012126 6 6 0 0.285507 -0.111007 0.834348 7 1 0 0.568518 0.034256 1.878236 8 1 0 -0.153541 -1.108834 0.772876 9 6 0 -0.775379 0.924804 0.456127 10 1 0 -0.315036 1.874037 0.177909 11 1 0 -1.407853 1.132257 1.320112 12 6 0 -1.684072 0.509628 -0.684604 13 1 0 -2.372841 1.308228 -0.956845 14 1 0 -1.120923 0.174947 -1.550874 15 6 0 2.379580 1.183410 0.227383 16 1 0 2.658738 1.297473 1.275253 17 1 0 1.812269 2.060624 -0.079332 18 1 0 3.298633 1.157240 -0.361825 19 8 0 1.191363 -0.195512 -1.361331 20 1 0 1.982598 -0.236747 -1.899958 21 8 0 -2.491145 -0.640322 -0.324038 22 8 0 -3.399422 -0.336689 0.557289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089456 0.000000 3 H 1.771025 1.090510 0.000000 4 H 1.770359 1.092373 1.763500 0.000000 5 C 2.160476 1.526767 2.171248 2.167642 0.000000 6 C 2.731344 2.495841 2.750633 3.456103 1.532739 7 H 3.117841 2.736820 2.542151 3.727237 2.126366 8 H 2.395389 2.616896 2.931335 3.643608 2.144382 9 C 4.133511 3.907148 4.233698 4.747836 2.605809 10 H 4.655744 4.209279 4.547249 4.883462 2.740670 11 H 4.838470 4.642508 4.765892 5.568349 3.485729 12 C 4.579196 4.622778 5.190730 5.385080 3.391839 13 H 5.649465 5.631509 6.180332 6.350526 4.305665 14 H 4.219884 4.307804 5.067121 4.912298 3.131785 15 C 3.452671 2.501892 2.775654 2.726019 1.527794 16 H 3.775868 2.766942 2.594483 3.086286 2.171172 17 H 4.301756 3.460674 3.786110 3.724469 2.175005 18 H 3.715597 2.724571 3.102212 2.491890 2.162728 19 O 2.648297 2.415216 3.366227 2.707151 1.430310 20 H 2.888202 2.566700 3.578244 2.448019 1.959002 21 O 4.678654 5.014434 5.516975 5.886535 4.119602 22 O 5.620583 5.909849 6.231194 6.866203 5.013774 6 7 8 9 10 6 C 0.000000 7 H 1.091283 0.000000 8 H 1.091880 1.746380 0.000000 9 C 1.530174 2.149774 2.150045 0.000000 10 H 2.175307 2.656421 3.045913 1.091038 0.000000 11 H 2.156186 2.328766 2.625882 1.090655 1.746170 12 C 2.563521 3.445038 2.661990 1.516365 2.116554 13 H 3.505625 4.279285 3.709368 2.166884 2.417099 14 H 2.783720 3.825285 2.825551 2.170194 2.554418 15 C 2.535560 2.706625 3.459573 3.173794 2.782152 16 H 2.794717 2.515617 3.735186 3.550072 3.221789 17 H 2.807453 3.079798 3.825720 2.876235 2.150910 18 H 3.481122 3.705739 4.282540 4.161809 3.723401 19 O 2.376704 3.306891 2.682866 2.902815 2.986893 20 H 3.220615 4.043244 3.530959 3.808776 3.748608 21 O 3.054804 3.829701 2.624332 2.449925 3.362946 22 O 3.702215 4.198458 3.343416 2.913280 3.813749 11 12 13 14 15 11 H 0.000000 12 C 2.117274 0.000000 13 H 2.479253 1.089165 0.000000 14 H 3.039956 1.086081 1.790111 0.000000 15 C 3.942248 4.218882 4.899335 4.053729 0.000000 16 H 4.070193 4.829259 5.504468 4.851072 1.090400 17 H 3.631734 3.872511 4.341805 3.784816 1.088770 18 H 4.998054 5.034971 5.704600 4.680942 1.092021 19 O 3.963462 3.036989 3.889523 2.349432 2.416050 20 H 4.872184 3.934288 4.716594 3.150110 2.588440 21 O 2.649300 1.450435 2.052142 2.011790 5.230108 22 O 2.589605 2.280565 2.460127 3.146058 5.984681 16 17 18 19 20 16 H 0.000000 17 H 1.770257 0.000000 18 H 1.763280 1.762153 0.000000 19 O 3.366567 2.668182 2.696208 0.000000 20 H 3.590678 2.936257 2.457845 0.958056 0.000000 21 O 5.730103 5.086685 6.062524 3.851584 4.760333 22 O 6.315637 5.771839 6.923911 4.977584 5.917279 21 22 21 O 0.000000 22 O 1.301498 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 -1.867061 -2.239907 -0.126270 2 6 0 -2.415245 -1.327344 -0.357865 3 1 0 -2.676550 -1.336364 -1.416568 4 1 0 -3.345218 -1.327435 0.215221 5 6 0 -1.571241 -0.102796 -0.012673 6 6 0 -0.273155 -0.135477 -0.827040 7 1 0 -0.550517 -0.020600 -1.876218 8 1 0 0.166900 -1.130465 -0.734572 9 6 0 0.784186 0.912353 -0.472759 10 1 0 0.321000 1.868463 -0.224409 11 1 0 1.421202 1.095941 -1.338804 12 6 0 1.687044 0.531399 0.684428 13 1 0 2.373190 1.338515 0.937502 14 1 0 1.119512 0.220808 1.556788 15 6 0 -2.372354 1.172604 -0.269048 16 1 0 -2.645798 1.256187 -1.321290 17 1 0 -1.807963 2.059104 0.015559 18 1 0 -3.294654 1.161920 0.315553 19 8 0 -1.191170 -0.158444 1.365092 20 1 0 -1.985351 -0.185442 1.900275 21 8 0 2.497688 -0.627176 0.361442 22 8 0 3.410469 -0.347526 -0.523162 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2484332 0.7827523 0.7687448 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 494.2109206508 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 = 494.1962162824 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000779 0.000063 -0.000121 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045267085 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 -0.000000919 0.000003207 0.000000418 2 6 -0.000003281 0.000002773 -0.000017997 3 1 -0.000000115 -0.000003695 0.000003184 4 1 -0.000000264 -0.000002714 0.000005310 5 6 0.000022590 0.000010516 0.000072061 6 6 0.000004174 -0.000005732 -0.000008270 7 1 -0.000003481 -0.000009121 -0.000001038 8 1 -0.000003677 -0.000002636 0.000007098 9 6 -0.000015754 0.000001046 -0.000000370 10 1 0.000000008 -0.000000906 0.000001235 11 1 0.000000324 0.000009478 0.000002586 12 6 0.000025409 0.000044786 -0.000009022 13 1 0.000000188 -0.000006255 -0.000001262 14 1 -0.000008505 -0.000001797 -0.000008578 15 6 -0.000005714 -0.000006382 -0.000018359 16 1 0.000003891 0.000000278 0.000002810 17 1 -0.000000998 -0.000000950 0.000005922 18 1 0.000003984 0.000003991 0.000003384 19 8 -0.000002297 -0.000018577 -0.000052839 20 1 -0.000005348 0.000010214 0.000002175 21 8 -0.000053789 -0.000021342 0.000058959 22 8 0.000043577 -0.000006180 -0.000047408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072061 RMS 0.000019301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063683 RMS 0.000009834 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.17D-07 DEPred=-1.94D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.41D-02 DXMaxT set to 3.52D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00284 0.00299 0.00425 0.00460 Eigenvalues --- 0.00775 0.00916 0.03302 0.03814 0.04507 Eigenvalues --- 0.04677 0.04841 0.05017 0.05421 0.05458 Eigenvalues --- 0.05513 0.05563 0.05569 0.06716 0.06917 Eigenvalues --- 0.08691 0.08987 0.11886 0.12485 0.12538 Eigenvalues --- 0.14101 0.15836 0.15932 0.16000 0.16000 Eigenvalues --- 0.16002 0.16065 0.16351 0.16480 0.17675 Eigenvalues --- 0.22292 0.23213 0.24626 0.28115 0.28750 Eigenvalues --- 0.29267 0.29630 0.30953 0.33801 0.33984 Eigenvalues --- 0.34038 0.34078 0.34112 0.34173 0.34183 Eigenvalues --- 0.34225 0.34320 0.34377 0.34631 0.34731 Eigenvalues --- 0.36588 0.38351 0.39657 0.54016 0.64010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.79104260D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40871 -0.44929 0.03346 0.01349 -0.00638 Iteration 1 RMS(Cart)= 0.00196945 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 0.00000 -0.00002 0.00000 -0.00002 2.05876 R2 2.06077 0.00000 -0.00002 0.00002 0.00000 2.06077 R3 2.06429 0.00000 -0.00002 0.00000 -0.00002 2.06427 R4 2.88517 -0.00001 0.00003 -0.00006 -0.00004 2.88513 R5 2.89646 0.00001 0.00002 0.00000 0.00002 2.89647 R6 2.88711 0.00000 0.00003 -0.00004 -0.00002 2.88709 R7 2.70289 0.00005 -0.00007 0.00014 0.00006 2.70296 R8 2.06223 0.00000 -0.00003 0.00000 -0.00003 2.06220 R9 2.06335 0.00000 -0.00002 0.00002 0.00000 2.06335 R10 2.89161 0.00002 0.00004 0.00003 0.00007 2.89168 R11 2.06176 0.00000 -0.00003 0.00001 -0.00002 2.06174 R12 2.06104 0.00000 -0.00003 0.00001 -0.00002 2.06102 R13 2.86551 0.00000 0.00002 -0.00005 -0.00004 2.86548 R14 2.05822 0.00000 -0.00001 -0.00001 -0.00002 2.05820 R15 2.05240 0.00000 0.00000 0.00003 0.00003 2.05243 R16 2.74092 0.00003 -0.00012 0.00015 0.00003 2.74096 R17 2.06056 0.00000 -0.00003 0.00002 -0.00001 2.06055 R18 2.05748 0.00000 -0.00001 0.00000 -0.00001 2.05747 R19 2.06362 0.00000 -0.00001 0.00001 0.00001 2.06363 R20 1.81046 -0.00001 -0.00002 0.00000 -0.00002 1.81044 R21 2.45947 -0.00006 0.00001 -0.00003 -0.00002 2.45946 A1 1.89654 0.00000 -0.00001 -0.00001 -0.00001 1.89653 A2 1.89312 0.00000 -0.00001 0.00002 0.00001 1.89313 A3 1.92368 0.00000 -0.00001 -0.00005 -0.00006 1.92362 A4 1.88108 0.00000 0.00002 0.00000 0.00003 1.88111 A5 1.93756 0.00000 -0.00001 0.00000 -0.00001 1.93754 A6 1.93058 0.00001 0.00002 0.00004 0.00006 1.93064 A7 1.90810 0.00000 0.00005 0.00007 0.00012 1.90822 A8 1.91957 0.00001 -0.00002 0.00004 0.00002 1.91959 A9 1.91079 -0.00001 0.00005 -0.00007 -0.00001 1.91077 A10 1.95274 0.00000 -0.00011 0.00004 -0.00007 1.95267 A11 1.86076 0.00000 -0.00001 -0.00006 -0.00007 1.86070 A12 1.91076 0.00000 0.00005 -0.00003 0.00001 1.91078 A13 1.86849 0.00000 0.00002 0.00004 0.00006 1.86855 A14 1.89205 0.00001 0.00007 0.00006 0.00013 1.89218 A15 2.03487 -0.00001 -0.00020 -0.00011 -0.00031 2.03455 A16 1.85436 -0.00001 -0.00003 -0.00005 -0.00008 1.85428 A17 1.90301 0.00000 0.00015 0.00006 0.00021 1.90322 A18 1.90278 0.00000 0.00001 0.00001 0.00001 1.90279 A19 1.93847 0.00000 -0.00003 0.00001 -0.00003 1.93844 A20 1.91241 0.00000 0.00015 0.00008 0.00023 1.91264 A21 1.99992 -0.00001 -0.00014 -0.00012 -0.00026 1.99966 A22 1.85584 0.00000 0.00008 0.00000 0.00007 1.85591 A23 1.87467 0.00001 -0.00010 0.00000 -0.00009 1.87458 A24 1.87602 0.00000 0.00006 0.00004 0.00010 1.87612 A25 1.94576 0.00001 0.00004 0.00005 0.00009 1.94585 A26 1.95376 0.00001 -0.00010 0.00005 -0.00004 1.95372 A27 1.94283 -0.00002 0.00012 -0.00013 -0.00001 1.94283 A28 1.93315 -0.00001 -0.00007 -0.00001 -0.00008 1.93307 A29 1.86667 0.00000 0.00004 -0.00004 0.00000 1.86667 A30 1.81572 0.00000 -0.00003 0.00006 0.00003 1.81576 A31 1.93630 0.00000 -0.00004 -0.00002 -0.00006 1.93624 A32 1.94339 0.00000 0.00007 -0.00002 0.00006 1.94344 A33 1.92289 0.00001 0.00000 0.00006 0.00005 1.92294 A34 1.89635 0.00000 -0.00002 -0.00002 -0.00004 1.89631 A35 1.88132 -0.00001 -0.00001 -0.00003 -0.00004 1.88128 A36 1.88161 0.00000 0.00000 0.00004 0.00003 1.88165 A37 1.89538 0.00000 0.00006 -0.00005 0.00001 1.89539 A38 1.95163 -0.00002 -0.00002 0.00002 0.00000 1.95163 D1 1.04370 0.00000 0.00032 0.00021 0.00053 1.04423 D2 -3.08894 0.00000 0.00020 0.00033 0.00053 -3.08840 D3 -0.98877 0.00000 0.00028 0.00027 0.00056 -0.98821 D4 -1.05858 0.00000 0.00034 0.00025 0.00060 -1.05798 D5 1.09197 0.00000 0.00023 0.00038 0.00060 1.09257 D6 -3.09105 0.00000 0.00030 0.00032 0.00062 -3.09042 D7 3.13718 0.00000 0.00031 0.00023 0.00054 3.13772 D8 -0.99546 0.00000 0.00019 0.00035 0.00054 -0.99492 D9 1.10471 0.00000 0.00027 0.00029 0.00056 1.10527 D10 1.14757 0.00000 0.00068 0.00059 0.00126 1.14883 D11 -0.84627 0.00000 0.00067 0.00060 0.00127 -0.84500 D12 -3.00024 0.00000 0.00075 0.00062 0.00138 -2.99887 D13 -0.98317 0.00000 0.00074 0.00046 0.00120 -0.98197 D14 -2.97701 0.00000 0.00073 0.00048 0.00121 -2.97580 D15 1.15220 0.00000 0.00081 0.00050 0.00131 1.15351 D16 -3.07164 0.00000 0.00076 0.00051 0.00127 -3.07037 D17 1.21771 0.00000 0.00075 0.00053 0.00127 1.21899 D18 -0.93627 0.00000 0.00083 0.00055 0.00138 -0.93489 D19 -1.07510 0.00000 0.00065 0.00035 0.00100 -1.07410 D20 3.09363 0.00000 0.00066 0.00040 0.00106 3.09469 D21 1.00681 0.00000 0.00061 0.00033 0.00095 1.00776 D22 1.04906 0.00000 0.00062 0.00049 0.00112 1.05018 D23 -1.06539 0.00000 0.00063 0.00055 0.00117 -1.06421 D24 3.13098 0.00000 0.00059 0.00048 0.00106 3.13204 D25 3.10790 0.00000 0.00057 0.00043 0.00100 3.10890 D26 0.99345 0.00000 0.00057 0.00048 0.00105 0.99451 D27 -1.09337 0.00000 0.00053 0.00041 0.00094 -1.09243 D28 -1.02883 -0.00001 -0.00095 -0.00065 -0.00160 -1.03043 D29 -3.09105 -0.00001 -0.00102 -0.00067 -0.00169 -3.09274 D30 1.07670 0.00000 -0.00091 -0.00067 -0.00158 1.07512 D31 -0.65839 0.00001 0.00152 0.00075 0.00226 -0.65612 D32 -2.70354 0.00001 0.00135 0.00070 0.00205 -2.70149 D33 1.46968 0.00001 0.00126 0.00067 0.00192 1.47160 D34 1.45887 0.00000 0.00152 0.00077 0.00229 1.46115 D35 -0.58629 0.00000 0.00135 0.00072 0.00207 -0.58422 D36 -2.69625 0.00000 0.00126 0.00069 0.00195 -2.69430 D37 -2.80682 0.00000 0.00157 0.00074 0.00231 -2.80451 D38 1.43120 0.00000 0.00141 0.00069 0.00210 1.43330 D39 -0.67876 0.00000 0.00131 0.00066 0.00197 -0.67678 D40 -3.07320 0.00000 0.00027 0.00005 0.00032 -3.07287 D41 -0.89679 0.00000 0.00013 0.00013 0.00026 -0.89654 D42 1.12717 0.00000 0.00011 0.00016 0.00027 1.12744 D43 -0.91073 0.00000 0.00006 -0.00002 0.00004 -0.91069 D44 1.26568 0.00000 -0.00008 0.00005 -0.00003 1.26565 D45 -2.99354 0.00000 -0.00010 0.00008 -0.00002 -2.99356 D46 1.08009 -0.00001 0.00013 0.00000 0.00013 1.08022 D47 -3.02669 0.00000 -0.00001 0.00007 0.00006 -3.02663 D48 -1.00272 0.00000 -0.00003 0.00010 0.00007 -1.00265 D49 1.22860 0.00000 -0.00039 0.00047 0.00008 1.22868 D50 -0.90072 0.00000 -0.00054 0.00051 -0.00002 -0.90075 D51 -2.94746 0.00001 -0.00046 0.00051 0.00005 -2.94741 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007382 0.001800 NO RMS Displacement 0.001969 0.001200 NO Predicted change in Energy=-5.762941D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.878182 -2.232275 0.183073 2 6 0 2.426421 -1.313140 0.386837 3 1 0 2.692798 -1.292784 1.444118 4 1 0 3.353619 -1.328033 -0.190519 5 6 0 1.579281 -0.099475 0.012234 6 6 0 0.285481 -0.110589 0.833986 7 1 0 0.568015 0.034997 1.877943 8 1 0 -0.153471 -1.108469 0.772704 9 6 0 -0.775246 0.925027 0.454641 10 1 0 -0.314649 1.873420 0.174039 11 1 0 -1.407043 1.134591 1.318596 12 6 0 -1.684747 0.507836 -0.684684 13 1 0 -2.373282 1.306128 -0.958370 14 1 0 -1.122182 0.171041 -1.550535 15 6 0 2.380307 1.183325 0.228807 16 1 0 2.660035 1.295826 1.276690 17 1 0 1.813081 2.061141 -0.076327 18 1 0 3.299075 1.157754 -0.360877 19 8 0 1.191989 -0.193790 -1.361445 20 1 0 1.983351 -0.233462 -1.899982 21 8 0 -2.492175 -0.640967 -0.321194 22 8 0 -3.399880 -0.334984 0.559896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089447 0.000000 3 H 1.771011 1.090511 0.000000 4 H 1.770350 1.092363 1.763509 0.000000 5 C 2.160408 1.526747 2.171221 2.167658 0.000000 6 C 2.731654 2.495936 2.750459 3.456190 1.532748 7 H 3.119238 2.737616 2.542815 3.727731 2.126408 8 H 2.395458 2.616606 2.930191 3.643582 2.144484 9 C 4.133156 3.907001 4.233802 4.747635 2.605595 10 H 4.654601 4.208671 4.547822 4.882458 2.739610 11 H 4.839204 4.642737 4.766194 5.568290 3.485345 12 C 4.577737 4.622318 5.190081 5.385142 3.392403 13 H 5.647843 5.630923 6.179924 6.350260 4.305873 14 H 4.217049 4.306831 5.066044 4.912196 3.132623 15 C 3.452614 2.501887 2.775923 2.725819 1.527784 16 H 3.775551 2.766426 2.594225 3.085190 2.171116 17 H 4.301738 3.460705 3.786089 3.724621 2.175033 18 H 3.715793 2.725054 3.103339 2.492215 2.162760 19 O 2.647984 2.415214 3.366215 2.707438 1.430344 20 H 2.888846 2.567403 3.578894 2.449079 1.959029 21 O 4.678307 5.014550 5.515898 5.887482 4.120817 22 O 5.621356 5.910374 6.230566 6.867242 5.014722 6 7 8 9 10 6 C 0.000000 7 H 1.091269 0.000000 8 H 1.091879 1.746313 0.000000 9 C 1.530210 2.149951 2.150087 0.000000 10 H 2.175311 2.657476 3.045659 1.091025 0.000000 11 H 2.156376 2.328697 2.626929 1.090643 1.746197 12 C 2.563320 3.444644 2.661058 1.516346 2.116458 13 H 3.505516 4.279214 3.708700 2.166924 2.417052 14 H 2.783302 3.824884 2.823648 2.170160 2.554283 15 C 2.535499 2.706050 3.459506 3.174151 2.782448 16 H 2.795084 2.515500 3.735030 3.551677 3.224624 17 H 2.806892 3.078087 3.825521 2.876129 2.150618 18 H 3.481112 3.705616 4.282622 4.161650 3.722542 19 O 2.376677 3.306860 2.683560 2.901712 2.983458 20 H 3.220628 4.043262 3.531983 3.807388 3.744505 21 O 3.054687 3.828563 2.623872 2.449919 3.362888 22 O 3.702345 4.197418 3.344059 2.913315 3.813736 11 12 13 14 15 11 H 0.000000 12 C 2.117327 0.000000 13 H 2.479438 1.089153 0.000000 14 H 3.039982 1.086098 1.790065 0.000000 15 C 3.941325 4.220832 4.901130 4.056872 0.000000 16 H 4.070488 4.831671 5.507256 4.854226 1.090396 17 H 3.629532 3.875263 4.344385 3.789663 1.088767 18 H 4.996871 5.036441 5.705668 4.683632 1.092024 19 O 3.962598 3.037416 3.888879 2.350371 2.416081 20 H 4.870892 3.934643 4.715636 3.151202 2.587780 21 O 2.649344 1.450453 2.052147 2.011844 5.231790 22 O 2.589724 2.280571 2.460139 3.146090 5.985436 16 17 18 19 20 16 H 0.000000 17 H 1.770224 0.000000 18 H 1.763254 1.762174 0.000000 19 O 3.366581 2.668707 2.695852 0.000000 20 H 3.589968 2.935969 2.456717 0.958045 0.000000 21 O 5.731462 5.088868 6.064285 3.854238 4.763293 22 O 6.316320 5.772448 6.924745 4.979633 5.919500 21 22 21 O 0.000000 22 O 1.301489 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 -1.866341 -2.240155 -0.122226 2 6 0 -2.414702 -1.328351 -0.356341 3 1 0 -2.674803 -1.339722 -1.415318 4 1 0 -3.345301 -1.327677 0.215709 5 6 0 -1.571587 -0.102747 -0.012818 6 6 0 -0.272898 -0.136047 -0.826216 7 1 0 -0.549419 -0.021875 -1.875677 8 1 0 0.167142 -1.130956 -0.732834 9 6 0 0.784032 0.912077 -0.471422 10 1 0 0.320383 1.867600 -0.221739 11 1 0 1.420659 1.097024 -1.337449 12 6 0 1.687337 0.530270 0.685110 13 1 0 2.373059 1.337439 0.939116 14 1 0 1.120116 0.218317 1.557207 15 6 0 -2.373186 1.171769 -0.271995 16 1 0 -2.646828 1.252758 -1.324385 17 1 0 -1.809074 2.059158 0.010374 18 1 0 -3.295414 1.162148 0.312744 19 8 0 -1.192351 -0.155743 1.365316 20 1 0 -1.986849 -0.180762 1.900103 21 8 0 2.498598 -0.627459 0.360560 22 8 0 3.411088 -0.346189 -0.523817 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2493203 0.7824840 0.7685200 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 494.1953284219 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 = 494.1806252284 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000413 0.000048 -0.000068 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045267197 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 -0.000001955 -0.000001709 0.000000211 2 6 -0.000004273 0.000000946 -0.000008733 3 1 0.000001651 -0.000003294 0.000004704 4 1 0.000001557 -0.000001601 0.000001977 5 6 0.000016768 0.000005361 0.000044900 6 6 0.000004657 0.000001884 -0.000009253 7 1 -0.000000374 -0.000003456 0.000003844 8 1 -0.000001148 -0.000003313 0.000002396 9 6 -0.000007202 -0.000009798 -0.000004271 10 1 0.000002179 0.000004239 0.000003929 11 1 -0.000002664 0.000005722 0.000003971 12 6 0.000022470 0.000036758 -0.000012265 13 1 -0.000004673 -0.000000439 -0.000000244 14 1 -0.000006817 -0.000003424 -0.000002687 15 6 -0.000005734 -0.000005151 -0.000010267 16 1 0.000002905 0.000001235 0.000004768 17 1 -0.000001273 0.000002216 0.000002024 18 1 0.000003009 0.000000460 0.000002093 19 8 -0.000014281 -0.000007159 -0.000032467 20 1 0.000003726 0.000004024 -0.000001616 21 8 -0.000047239 -0.000018450 0.000049630 22 8 0.000038712 -0.000005051 -0.000042643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049630 RMS 0.000015037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056764 RMS 0.000007647 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.12D-07 DEPred=-5.76D-08 R= 1.94D+00 Trust test= 1.94D+00 RLast= 8.73D-03 DXMaxT set to 3.52D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.00284 0.00299 0.00424 0.00461 Eigenvalues --- 0.00768 0.00873 0.03316 0.03795 0.04462 Eigenvalues --- 0.04680 0.04828 0.05004 0.05432 0.05444 Eigenvalues --- 0.05505 0.05559 0.05569 0.06738 0.06932 Eigenvalues --- 0.08694 0.08983 0.11798 0.12469 0.12546 Eigenvalues --- 0.14102 0.15846 0.15932 0.15999 0.16001 Eigenvalues --- 0.16008 0.16043 0.16355 0.16479 0.17600 Eigenvalues --- 0.21887 0.23283 0.24748 0.27691 0.28716 Eigenvalues --- 0.29160 0.29612 0.31008 0.33722 0.33972 Eigenvalues --- 0.34039 0.34100 0.34117 0.34171 0.34188 Eigenvalues --- 0.34234 0.34320 0.34384 0.34709 0.35030 Eigenvalues --- 0.36603 0.38006 0.39279 0.53822 0.61745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.86765718D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.69473 -0.90962 0.14561 0.05920 0.01009 Iteration 1 RMS(Cart)= 0.00062714 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R2 2.06077 0.00000 0.00001 0.00000 0.00002 2.06078 R3 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 R4 2.88513 0.00000 -0.00003 0.00001 -0.00002 2.88512 R5 2.89647 0.00000 0.00001 -0.00003 -0.00002 2.89646 R6 2.88709 0.00000 -0.00002 -0.00002 -0.00003 2.88706 R7 2.70296 0.00004 0.00011 0.00003 0.00014 2.70309 R8 2.06220 0.00000 0.00000 0.00001 0.00001 2.06221 R9 2.06335 0.00000 0.00001 -0.00001 0.00000 2.06336 R10 2.89168 0.00001 0.00004 0.00000 0.00004 2.89172 R11 2.06174 0.00000 0.00000 0.00000 0.00001 2.06175 R12 2.06102 0.00001 0.00001 0.00000 0.00001 2.06103 R13 2.86548 0.00000 -0.00002 0.00000 -0.00002 2.86546 R14 2.05820 0.00000 -0.00001 0.00000 0.00000 2.05820 R15 2.05243 0.00000 0.00002 -0.00002 0.00000 2.05243 R16 2.74096 0.00003 0.00010 0.00003 0.00013 2.74109 R17 2.06055 0.00000 0.00001 0.00000 0.00001 2.06056 R18 2.05747 0.00000 0.00000 0.00000 0.00001 2.05748 R19 2.06363 0.00000 0.00001 -0.00001 0.00000 2.06363 R20 1.81044 0.00000 0.00000 0.00000 0.00000 1.81045 R21 2.45946 -0.00006 -0.00005 -0.00005 -0.00010 2.45936 A1 1.89653 0.00000 -0.00001 -0.00001 -0.00002 1.89651 A2 1.89313 0.00000 0.00001 0.00000 0.00001 1.89314 A3 1.92362 0.00000 -0.00003 0.00001 -0.00003 1.92359 A4 1.88111 0.00000 0.00000 -0.00001 -0.00001 1.88109 A5 1.93754 0.00000 0.00001 0.00001 0.00002 1.93756 A6 1.93064 0.00000 0.00003 0.00000 0.00003 1.93067 A7 1.90822 0.00000 0.00005 0.00000 0.00005 1.90827 A8 1.91959 0.00000 0.00004 0.00003 0.00007 1.91966 A9 1.91077 0.00000 -0.00005 0.00002 -0.00002 1.91075 A10 1.95267 0.00000 0.00002 -0.00003 -0.00002 1.95265 A11 1.86070 0.00000 -0.00004 -0.00002 -0.00006 1.86064 A12 1.91078 0.00000 -0.00003 0.00000 -0.00002 1.91076 A13 1.86855 0.00000 0.00001 0.00001 0.00002 1.86858 A14 1.89218 0.00000 0.00006 -0.00003 0.00003 1.89221 A15 2.03455 0.00000 -0.00006 -0.00002 -0.00008 2.03447 A16 1.85428 0.00000 -0.00005 0.00000 -0.00005 1.85423 A17 1.90322 0.00000 0.00003 0.00004 0.00007 1.90329 A18 1.90279 0.00000 0.00001 0.00000 0.00001 1.90280 A19 1.93844 0.00000 0.00000 -0.00003 -0.00003 1.93842 A20 1.91264 0.00000 0.00005 0.00002 0.00007 1.91271 A21 1.99966 0.00000 -0.00007 0.00001 -0.00006 1.99960 A22 1.85591 0.00000 -0.00002 -0.00001 -0.00003 1.85588 A23 1.87458 0.00000 0.00001 0.00003 0.00003 1.87461 A24 1.87612 0.00000 0.00003 -0.00003 0.00001 1.87613 A25 1.94585 0.00001 0.00004 0.00004 0.00009 1.94594 A26 1.95372 0.00001 0.00007 -0.00002 0.00005 1.95378 A27 1.94283 -0.00001 -0.00010 0.00000 -0.00010 1.94272 A28 1.93307 0.00000 -0.00001 0.00002 0.00002 1.93309 A29 1.86667 0.00000 -0.00002 -0.00004 -0.00006 1.86661 A30 1.81576 0.00000 0.00000 -0.00002 -0.00001 1.81575 A31 1.93624 0.00000 -0.00001 0.00000 -0.00001 1.93623 A32 1.94344 0.00000 -0.00001 0.00003 0.00002 1.94347 A33 1.92294 0.00000 0.00005 -0.00003 0.00002 1.92296 A34 1.89631 0.00000 -0.00002 -0.00001 -0.00003 1.89629 A35 1.88128 0.00000 -0.00003 -0.00001 -0.00003 1.88125 A36 1.88165 0.00000 0.00002 0.00000 0.00003 1.88167 A37 1.89539 0.00000 -0.00002 -0.00002 -0.00004 1.89535 A38 1.95163 -0.00002 -0.00004 0.00000 -0.00005 1.95158 D1 1.04423 0.00000 0.00015 0.00003 0.00017 1.04441 D2 -3.08840 0.00000 0.00023 0.00000 0.00023 -3.08817 D3 -0.98821 0.00000 0.00019 0.00003 0.00023 -0.98798 D4 -1.05798 0.00000 0.00018 0.00002 0.00021 -1.05777 D5 1.09257 0.00000 0.00026 0.00000 0.00026 1.09283 D6 -3.09042 0.00000 0.00023 0.00003 0.00026 -3.09016 D7 3.13772 0.00000 0.00016 0.00003 0.00019 3.13791 D8 -0.99492 0.00000 0.00024 0.00000 0.00024 -0.99467 D9 1.10527 0.00000 0.00021 0.00003 0.00024 1.10552 D10 1.14883 0.00000 0.00031 0.00009 0.00040 1.14924 D11 -0.84500 0.00000 0.00034 0.00009 0.00044 -0.84456 D12 -2.99887 0.00000 0.00032 0.00014 0.00046 -2.99841 D13 -0.98197 0.00000 0.00022 0.00008 0.00030 -0.98167 D14 -2.97580 0.00000 0.00024 0.00008 0.00033 -2.97547 D15 1.15351 0.00000 0.00023 0.00012 0.00035 1.15386 D16 -3.07037 0.00000 0.00026 0.00011 0.00037 -3.07000 D17 1.21899 0.00000 0.00029 0.00011 0.00040 1.21939 D18 -0.93489 0.00000 0.00027 0.00015 0.00042 -0.93446 D19 -1.07410 0.00000 0.00029 -0.00002 0.00026 -1.07384 D20 3.09469 0.00000 0.00033 -0.00004 0.00029 3.09498 D21 1.00776 0.00000 0.00028 -0.00005 0.00023 1.00799 D22 1.05018 0.00000 0.00039 -0.00003 0.00036 1.05053 D23 -1.06421 0.00000 0.00043 -0.00004 0.00039 -1.06383 D24 3.13204 0.00000 0.00038 -0.00005 0.00033 3.13236 D25 3.10890 0.00000 0.00033 -0.00007 0.00026 3.10916 D26 0.99451 0.00000 0.00037 -0.00008 0.00029 0.99480 D27 -1.09243 0.00000 0.00032 -0.00009 0.00023 -1.09219 D28 -1.03043 0.00000 -0.00046 -0.00020 -0.00067 -1.03110 D29 -3.09274 0.00000 -0.00047 -0.00021 -0.00068 -3.09342 D30 1.07512 0.00000 -0.00046 -0.00016 -0.00061 1.07451 D31 -0.65612 0.00000 0.00068 -0.00007 0.00061 -0.65551 D32 -2.70149 0.00000 0.00067 -0.00006 0.00061 -2.70088 D33 1.47160 0.00000 0.00063 -0.00005 0.00059 1.47219 D34 1.46115 0.00000 0.00067 -0.00004 0.00064 1.46179 D35 -0.58422 0.00000 0.00066 -0.00002 0.00064 -0.58357 D36 -2.69430 0.00000 0.00063 -0.00001 0.00062 -2.69369 D37 -2.80451 0.00000 0.00064 -0.00001 0.00062 -2.80389 D38 1.43330 0.00000 0.00063 0.00000 0.00063 1.43393 D39 -0.67678 0.00000 0.00059 0.00001 0.00060 -0.67618 D40 -3.07287 0.00000 0.00002 0.00006 0.00008 -3.07279 D41 -0.89654 0.00000 0.00010 0.00011 0.00021 -0.89633 D42 1.12744 0.00000 0.00009 0.00008 0.00016 1.12760 D43 -0.91069 0.00000 -0.00002 0.00005 0.00003 -0.91066 D44 1.26565 0.00000 0.00005 0.00010 0.00016 1.26581 D45 -2.99356 0.00000 0.00004 0.00007 0.00011 -2.99345 D46 1.08022 0.00000 -0.00003 0.00004 0.00002 1.08023 D47 -3.02663 0.00000 0.00005 0.00009 0.00015 -3.02649 D48 -1.00265 0.00000 0.00004 0.00006 0.00010 -1.00255 D49 1.22868 0.00000 0.00036 0.00026 0.00062 1.22930 D50 -0.90075 0.00000 0.00038 0.00023 0.00061 -0.90014 D51 -2.94741 0.00001 0.00040 0.00023 0.00062 -2.94678 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002526 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-1.424264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.878067 -2.232222 0.182369 2 6 0 2.426361 -1.313229 0.386627 3 1 0 2.692481 -1.293338 1.443990 4 1 0 3.353705 -1.327999 -0.190495 5 6 0 1.579417 -0.099352 0.012302 6 6 0 0.285528 -0.110478 0.833895 7 1 0 0.567906 0.035197 1.877886 8 1 0 -0.153372 -1.108387 0.772676 9 6 0 -0.775177 0.925063 0.454205 10 1 0 -0.314505 1.873231 0.172954 11 1 0 -1.406787 1.135255 1.318151 12 6 0 -1.684931 0.507265 -0.684683 13 1 0 -2.373443 1.305417 -0.958826 14 1 0 -1.122618 0.169704 -1.550399 15 6 0 2.380527 1.183318 0.229213 16 1 0 2.660441 1.295404 1.277098 17 1 0 1.813289 2.061291 -0.075460 18 1 0 3.299212 1.157937 -0.360610 19 8 0 1.192174 -0.193285 -1.361492 20 1 0 1.983585 -0.232329 -1.900006 21 8 0 -2.492505 -0.641180 -0.320117 22 8 0 -3.400392 -0.334165 0.560350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089448 0.000000 3 H 1.771005 1.090520 0.000000 4 H 1.770354 1.092361 1.763508 0.000000 5 C 2.160381 1.526738 2.171231 2.167671 0.000000 6 C 2.731751 2.495962 2.750418 3.456218 1.532738 7 H 3.119694 2.737876 2.543048 3.727892 2.126420 8 H 2.395456 2.616489 2.929803 3.643558 2.144499 9 C 4.133043 3.906963 4.233867 4.747588 2.605535 10 H 4.654267 4.208507 4.548039 4.882185 2.739312 11 H 4.839439 4.642826 4.766330 5.568296 3.485241 12 C 4.577284 4.622189 5.189909 5.385190 3.392601 13 H 5.647349 5.630779 6.179858 6.350231 4.305992 14 H 4.216141 4.306555 5.065752 4.912222 3.132957 15 C 3.452619 2.501925 2.776117 2.725793 1.527767 16 H 3.775538 2.766351 2.594314 3.084913 2.171098 17 H 4.301735 3.460746 3.786192 3.724702 2.175035 18 H 3.715865 2.725232 3.103781 2.492346 2.162761 19 O 2.647871 2.415245 3.366269 2.707587 1.430416 20 H 2.889116 2.567700 3.579188 2.449521 1.959071 21 O 4.678227 5.014617 5.515566 5.887843 4.121241 22 O 5.622066 5.910990 6.230886 6.867991 5.015375 6 7 8 9 10 6 C 0.000000 7 H 1.091273 0.000000 8 H 1.091881 1.746286 0.000000 9 C 1.530230 2.150023 2.150113 0.000000 10 H 2.175312 2.657783 3.045600 1.091028 0.000000 11 H 2.156452 2.328700 2.627265 1.090648 1.746186 12 C 2.563278 3.444544 2.660808 1.516336 2.116476 13 H 3.505529 4.279244 3.708539 2.166975 2.417140 14 H 2.783206 3.824801 2.823054 2.170190 2.554408 15 C 2.535462 2.705901 3.459466 3.174237 2.782506 16 H 2.795201 2.515507 3.734996 3.552151 3.225419 17 H 2.806699 3.077596 3.825434 2.876058 2.150484 18 H 3.481093 3.705596 4.282627 4.161586 3.722269 19 O 2.376675 3.306884 2.683762 2.901367 2.982464 20 H 3.220630 4.043289 3.532321 3.806919 3.743229 21 O 3.054645 3.828161 2.623742 2.449880 3.362896 22 O 3.702819 4.197584 3.344793 2.913534 3.813840 11 12 13 14 15 11 H 0.000000 12 C 2.117328 0.000000 13 H 2.479517 1.089151 0.000000 14 H 3.040004 1.086098 1.790074 0.000000 15 C 3.941046 4.221398 4.901691 4.057888 0.000000 16 H 4.070587 4.832392 5.508126 4.855253 1.090403 17 H 3.628854 3.876041 4.345159 3.791187 1.088770 18 H 4.996517 5.036872 5.706017 4.684526 1.092025 19 O 3.962335 3.037528 3.888685 2.350683 2.416104 20 H 4.870466 3.934720 4.715313 3.151563 2.587508 21 O 2.649231 1.450521 2.052161 2.011894 5.232303 22 O 2.589965 2.280552 2.459827 3.146014 5.985936 16 17 18 19 20 16 H 0.000000 17 H 1.770216 0.000000 18 H 1.763239 1.762194 0.000000 19 O 3.366624 2.668853 2.695769 0.000000 20 H 3.589721 2.935756 2.456309 0.958046 0.000000 21 O 5.731868 5.089506 6.064853 3.855118 4.764304 22 O 6.316876 5.772775 6.925260 4.980461 5.920383 21 22 21 O 0.000000 22 O 1.301438 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 -1.866246 -2.240191 -0.121257 2 6 0 -2.414644 -1.328583 -0.356046 3 1 0 -2.674383 -1.340576 -1.415114 4 1 0 -3.345443 -1.327720 0.215675 5 6 0 -1.571768 -0.102719 -0.012903 6 6 0 -0.272912 -0.136130 -0.826009 7 1 0 -0.549175 -0.022023 -1.875550 8 1 0 0.167076 -1.131052 -0.732503 9 6 0 0.783949 0.911991 -0.470916 10 1 0 0.320188 1.867339 -0.220760 11 1 0 1.420471 1.097446 -1.336918 12 6 0 1.687402 0.529738 0.685341 13 1 0 2.373066 1.336822 0.939760 14 1 0 1.120353 0.217136 1.557318 15 6 0 -2.373435 1.171612 -0.272675 16 1 0 -2.647163 1.252033 -1.325093 17 1 0 -1.809345 2.059190 0.009157 18 1 0 -3.295638 1.162262 0.312110 19 8 0 -1.192716 -0.155128 1.365379 20 1 0 -1.987316 -0.179451 1.900050 21 8 0 2.498858 -0.627704 0.359951 22 8 0 3.411609 -0.345503 -0.523784 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2497828 0.7823571 0.7684010 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 494.1862297217 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 = 494.1715271670 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000015 -0.000018 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045267226 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.000000991 -0.000000780 -0.000000275 2 6 -0.000000960 0.000000173 -0.000001334 3 1 -0.000000373 -0.000000673 0.000000915 4 1 0.000000387 -0.000000951 -0.000000078 5 6 0.000000387 0.000002178 0.000003296 6 6 -0.000002701 0.000000564 -0.000001357 7 1 -0.000000649 -0.000000315 0.000000397 8 1 -0.000001424 -0.000001503 0.000000099 9 6 -0.000000939 -0.000004181 -0.000000620 10 1 0.000000027 0.000001203 0.000001091 11 1 -0.000001340 0.000001330 0.000002070 12 6 0.000005904 0.000007732 -0.000006838 13 1 0.000000045 0.000000820 0.000001028 14 1 -0.000000324 -0.000000176 -0.000001344 15 6 0.000000973 -0.000001572 -0.000000719 16 1 0.000000623 -0.000000279 0.000001360 17 1 0.000000769 -0.000000162 0.000000546 18 1 0.000002166 0.000000389 0.000000534 19 8 -0.000001783 -0.000002657 0.000000035 20 1 0.000002162 0.000001478 -0.000001285 21 8 -0.000008884 -0.000001760 0.000010995 22 8 0.000006924 -0.000000861 -0.000008515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010995 RMS 0.000002930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010502 RMS 0.000001585 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.82D-08 DEPred=-1.42D-08 R= 1.98D+00 Trust test= 1.98D+00 RLast= 2.96D-03 DXMaxT set to 3.52D-01 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00284 0.00299 0.00420 0.00466 Eigenvalues --- 0.00672 0.00842 0.03312 0.03786 0.04279 Eigenvalues --- 0.04683 0.04808 0.04972 0.05364 0.05437 Eigenvalues --- 0.05505 0.05562 0.05569 0.06726 0.06947 Eigenvalues --- 0.08690 0.08989 0.11767 0.12451 0.12553 Eigenvalues --- 0.14122 0.15833 0.15850 0.15998 0.16002 Eigenvalues --- 0.16004 0.16057 0.16356 0.16506 0.17716 Eigenvalues --- 0.20904 0.23303 0.24686 0.27456 0.28652 Eigenvalues --- 0.29034 0.29598 0.31064 0.33604 0.33985 Eigenvalues --- 0.34037 0.34108 0.34114 0.34178 0.34193 Eigenvalues --- 0.34234 0.34331 0.34406 0.34732 0.35328 Eigenvalues --- 0.36367 0.37221 0.39360 0.52914 0.54600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.54095826D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.06976 0.01296 -0.13965 0.04806 0.00887 Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.06426 0.00000 0.00000 0.00000 0.00000 2.06427 R4 2.88512 0.00000 -0.00001 0.00000 0.00000 2.88511 R5 2.89646 0.00000 0.00000 0.00001 0.00001 2.89646 R6 2.88706 0.00000 -0.00001 0.00001 0.00000 2.88706 R7 2.70309 0.00000 0.00003 -0.00001 0.00002 2.70311 R8 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R9 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R10 2.89172 0.00000 0.00000 -0.00001 0.00000 2.89171 R11 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R12 2.06103 0.00000 0.00001 0.00000 0.00001 2.06104 R13 2.86546 0.00000 0.00000 0.00000 -0.00001 2.86545 R14 2.05820 0.00000 0.00000 0.00000 0.00000 2.05819 R15 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R16 2.74109 0.00001 0.00003 0.00000 0.00003 2.74112 R17 2.06056 0.00000 0.00001 0.00000 0.00000 2.06057 R18 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R19 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R20 1.81045 0.00000 0.00000 0.00000 0.00000 1.81045 R21 2.45936 -0.00001 -0.00001 -0.00001 -0.00002 2.45934 A1 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A2 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 A3 1.92359 0.00000 -0.00001 0.00000 0.00000 1.92359 A4 1.88109 0.00000 0.00000 0.00000 0.00000 1.88109 A5 1.93756 0.00000 0.00000 0.00000 0.00000 1.93756 A6 1.93067 0.00000 0.00000 0.00000 0.00001 1.93068 A7 1.90827 0.00000 0.00001 0.00000 0.00000 1.90827 A8 1.91966 0.00000 0.00001 -0.00001 0.00000 1.91966 A9 1.91075 0.00000 -0.00001 0.00000 -0.00001 1.91073 A10 1.95265 0.00000 0.00001 0.00001 0.00002 1.95267 A11 1.86064 0.00000 -0.00001 0.00000 -0.00001 1.86063 A12 1.91076 0.00000 -0.00001 0.00000 0.00000 1.91075 A13 1.86858 0.00000 0.00000 0.00000 0.00000 1.86858 A14 1.89221 0.00000 0.00000 0.00000 0.00001 1.89222 A15 2.03447 0.00000 0.00000 0.00000 0.00000 2.03447 A16 1.85423 0.00000 -0.00001 0.00000 -0.00001 1.85422 A17 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A18 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A19 1.93842 0.00000 0.00000 0.00000 0.00000 1.93842 A20 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A21 1.99960 0.00000 0.00000 0.00000 0.00000 1.99960 A22 1.85588 0.00000 -0.00001 0.00000 -0.00001 1.85587 A23 1.87461 0.00000 0.00001 0.00000 0.00001 1.87462 A24 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A25 1.94594 0.00000 0.00001 0.00000 0.00000 1.94595 A26 1.95378 0.00000 0.00002 0.00001 0.00003 1.95380 A27 1.94272 -0.00001 -0.00003 -0.00002 -0.00005 1.94268 A28 1.93309 0.00000 0.00001 0.00001 0.00002 1.93311 A29 1.86661 0.00000 -0.00001 0.00000 -0.00001 1.86660 A30 1.81575 0.00000 0.00000 0.00001 0.00001 1.81575 A31 1.93623 0.00000 0.00000 0.00000 0.00000 1.93623 A32 1.94347 0.00000 -0.00001 0.00001 0.00000 1.94346 A33 1.92296 0.00000 0.00001 0.00000 0.00001 1.92298 A34 1.89629 0.00000 0.00000 0.00000 0.00000 1.89628 A35 1.88125 0.00000 0.00000 0.00000 -0.00001 1.88124 A36 1.88167 0.00000 0.00000 -0.00001 0.00000 1.88167 A37 1.89535 0.00000 -0.00001 0.00001 0.00000 1.89535 A38 1.95158 0.00000 -0.00001 0.00001 -0.00001 1.95158 D1 1.04441 0.00000 0.00000 -0.00003 -0.00003 1.04438 D2 -3.08817 0.00000 0.00003 -0.00003 0.00000 -3.08817 D3 -0.98798 0.00000 0.00002 -0.00003 -0.00001 -0.98800 D4 -1.05777 0.00000 0.00001 -0.00003 -0.00002 -1.05780 D5 1.09283 0.00000 0.00003 -0.00003 0.00000 1.09284 D6 -3.09016 0.00000 0.00002 -0.00003 -0.00001 -3.09017 D7 3.13791 0.00000 0.00001 -0.00003 -0.00003 3.13788 D8 -0.99467 0.00000 0.00003 -0.00003 0.00000 -0.99467 D9 1.10552 0.00000 0.00002 -0.00003 -0.00001 1.10551 D10 1.14924 0.00000 0.00001 -0.00001 0.00000 1.14924 D11 -0.84456 0.00000 0.00002 -0.00001 0.00001 -0.84456 D12 -2.99841 0.00000 0.00001 -0.00001 0.00000 -2.99841 D13 -0.98167 0.00000 -0.00001 0.00000 -0.00002 -0.98169 D14 -2.97547 0.00000 -0.00001 0.00000 -0.00001 -2.97549 D15 1.15386 0.00000 -0.00002 0.00000 -0.00002 1.15385 D16 -3.07000 0.00000 -0.00001 -0.00001 -0.00002 -3.07001 D17 1.21939 0.00000 0.00000 -0.00001 -0.00001 1.21937 D18 -0.93446 0.00000 -0.00001 -0.00001 -0.00002 -0.93448 D19 -1.07384 0.00000 0.00000 -0.00002 -0.00002 -1.07386 D20 3.09498 0.00000 0.00001 -0.00002 -0.00001 3.09497 D21 1.00799 0.00000 0.00000 -0.00002 -0.00002 1.00797 D22 1.05053 0.00000 0.00002 -0.00002 0.00000 1.05053 D23 -1.06383 0.00000 0.00003 -0.00002 0.00000 -1.06382 D24 3.13236 0.00000 0.00002 -0.00002 0.00000 3.13236 D25 3.10916 0.00000 0.00001 -0.00001 0.00000 3.10916 D26 0.99480 0.00000 0.00002 -0.00001 0.00000 0.99480 D27 -1.09219 0.00000 0.00001 -0.00001 0.00000 -1.09220 D28 -1.03110 0.00000 -0.00002 -0.00009 -0.00011 -1.03121 D29 -3.09342 0.00000 -0.00002 -0.00008 -0.00010 -3.09352 D30 1.07451 0.00000 -0.00002 -0.00010 -0.00012 1.07439 D31 -0.65551 0.00000 0.00001 -0.00003 -0.00002 -0.65554 D32 -2.70088 0.00000 0.00002 -0.00003 -0.00001 -2.70089 D33 1.47219 0.00000 0.00002 -0.00003 -0.00001 1.47218 D34 1.46179 0.00000 0.00001 -0.00003 -0.00002 1.46177 D35 -0.58357 0.00000 0.00002 -0.00003 -0.00001 -0.58358 D36 -2.69369 0.00000 0.00002 -0.00003 -0.00001 -2.69370 D37 -2.80389 0.00000 0.00000 -0.00003 -0.00003 -2.80392 D38 1.43393 0.00000 0.00001 -0.00003 -0.00002 1.43391 D39 -0.67618 0.00000 0.00001 -0.00003 -0.00002 -0.67620 D40 -3.07279 0.00000 -0.00002 0.00001 0.00000 -3.07279 D41 -0.89633 0.00000 0.00002 0.00003 0.00005 -0.89628 D42 1.12760 0.00000 0.00001 0.00003 0.00004 1.12765 D43 -0.91066 0.00000 -0.00001 0.00001 0.00001 -0.91065 D44 1.26581 0.00000 0.00003 0.00003 0.00005 1.26586 D45 -2.99345 0.00000 0.00002 0.00003 0.00005 -2.99339 D46 1.08023 0.00000 -0.00001 0.00001 0.00000 1.08023 D47 -3.02649 0.00000 0.00002 0.00002 0.00004 -3.02644 D48 -1.00255 0.00000 0.00001 0.00003 0.00004 -1.00251 D49 1.22930 0.00000 0.00012 0.00000 0.00011 1.22942 D50 -0.90014 0.00000 0.00013 0.00001 0.00014 -0.89999 D51 -2.94678 0.00000 0.00013 0.00000 0.00013 -2.94666 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-9.433367D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5327 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5278 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4304 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5302 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5163 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0861 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4505 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.958 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3014 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6622 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4688 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2138 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.7788 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.014 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6192 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3356 -DE/DX = 0.0 ! ! A8 A(2,5,15) 109.9883 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.4778 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8787 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6067 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4782 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0615 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4156 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.5664 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2395 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0506 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0225 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.063 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.5903 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.5686 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3342 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.4074 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.4942 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.4943 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9431 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.3098 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.758 -DE/DX = 0.0 ! ! A29 A(13,12,21) 106.9489 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.0346 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9378 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.3524 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1777 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6491 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7875 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8118 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.5958 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8173 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.8401 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.9393 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.6073 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.6059 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.6148 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -177.0533 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.7888 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9905 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 63.3414 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 65.8465 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -48.3899 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -171.7963 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -56.2457 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -170.4822 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 66.1114 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -175.8979 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 69.8657 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -53.5407 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.5265 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.3294 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.7536 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.1912 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.9529 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.4713 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 178.1418 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 56.9977 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -62.5781 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -59.0777 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.2399 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.565 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -37.5582 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -154.7491 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 84.3505 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 83.7545 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -33.4364 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -154.3368 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -160.6509 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 82.1582 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -38.7423 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -176.0581 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -51.3559 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 64.607 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -52.1769 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 72.5253 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -171.5118 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 61.8929 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -173.4049 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -57.442 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 70.4339 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -51.574 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -168.8383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.878067 -2.232222 0.182369 2 6 0 2.426361 -1.313229 0.386627 3 1 0 2.692481 -1.293338 1.443990 4 1 0 3.353705 -1.327999 -0.190495 5 6 0 1.579417 -0.099352 0.012302 6 6 0 0.285528 -0.110478 0.833895 7 1 0 0.567906 0.035197 1.877886 8 1 0 -0.153372 -1.108387 0.772676 9 6 0 -0.775177 0.925063 0.454205 10 1 0 -0.314505 1.873231 0.172954 11 1 0 -1.406787 1.135255 1.318151 12 6 0 -1.684931 0.507265 -0.684683 13 1 0 -2.373443 1.305417 -0.958826 14 1 0 -1.122618 0.169704 -1.550399 15 6 0 2.380527 1.183318 0.229213 16 1 0 2.660441 1.295404 1.277098 17 1 0 1.813289 2.061291 -0.075460 18 1 0 3.299212 1.157937 -0.360610 19 8 0 1.192174 -0.193285 -1.361492 20 1 0 1.983585 -0.232329 -1.900006 21 8 0 -2.492505 -0.641180 -0.320117 22 8 0 -3.400392 -0.334165 0.560350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089448 0.000000 3 H 1.771005 1.090520 0.000000 4 H 1.770354 1.092361 1.763508 0.000000 5 C 2.160381 1.526738 2.171231 2.167671 0.000000 6 C 2.731751 2.495962 2.750418 3.456218 1.532738 7 H 3.119694 2.737876 2.543048 3.727892 2.126420 8 H 2.395456 2.616489 2.929803 3.643558 2.144499 9 C 4.133043 3.906963 4.233867 4.747588 2.605535 10 H 4.654267 4.208507 4.548039 4.882185 2.739312 11 H 4.839439 4.642826 4.766330 5.568296 3.485241 12 C 4.577284 4.622189 5.189909 5.385190 3.392601 13 H 5.647349 5.630779 6.179858 6.350231 4.305992 14 H 4.216141 4.306555 5.065752 4.912222 3.132957 15 C 3.452619 2.501925 2.776117 2.725793 1.527767 16 H 3.775538 2.766351 2.594314 3.084913 2.171098 17 H 4.301735 3.460746 3.786192 3.724702 2.175035 18 H 3.715865 2.725232 3.103781 2.492346 2.162761 19 O 2.647871 2.415245 3.366269 2.707587 1.430416 20 H 2.889116 2.567700 3.579188 2.449521 1.959071 21 O 4.678227 5.014617 5.515566 5.887843 4.121241 22 O 5.622066 5.910990 6.230886 6.867991 5.015375 6 7 8 9 10 6 C 0.000000 7 H 1.091273 0.000000 8 H 1.091881 1.746286 0.000000 9 C 1.530230 2.150023 2.150113 0.000000 10 H 2.175312 2.657783 3.045600 1.091028 0.000000 11 H 2.156452 2.328700 2.627265 1.090648 1.746186 12 C 2.563278 3.444544 2.660808 1.516336 2.116476 13 H 3.505529 4.279244 3.708539 2.166975 2.417140 14 H 2.783206 3.824801 2.823054 2.170190 2.554408 15 C 2.535462 2.705901 3.459466 3.174237 2.782506 16 H 2.795201 2.515507 3.734996 3.552151 3.225419 17 H 2.806699 3.077596 3.825434 2.876058 2.150484 18 H 3.481093 3.705596 4.282627 4.161586 3.722269 19 O 2.376675 3.306884 2.683762 2.901367 2.982464 20 H 3.220630 4.043289 3.532321 3.806919 3.743229 21 O 3.054645 3.828161 2.623742 2.449880 3.362896 22 O 3.702819 4.197584 3.344793 2.913534 3.813840 11 12 13 14 15 11 H 0.000000 12 C 2.117328 0.000000 13 H 2.479517 1.089151 0.000000 14 H 3.040004 1.086098 1.790074 0.000000 15 C 3.941046 4.221398 4.901691 4.057888 0.000000 16 H 4.070587 4.832392 5.508126 4.855253 1.090403 17 H 3.628854 3.876041 4.345159 3.791187 1.088770 18 H 4.996517 5.036872 5.706017 4.684526 1.092025 19 O 3.962335 3.037528 3.888685 2.350683 2.416104 20 H 4.870466 3.934720 4.715313 3.151563 2.587508 21 O 2.649231 1.450521 2.052161 2.011894 5.232303 22 O 2.589965 2.280552 2.459827 3.146014 5.985936 16 17 18 19 20 16 H 0.000000 17 H 1.770216 0.000000 18 H 1.763239 1.762194 0.000000 19 O 3.366624 2.668853 2.695769 0.000000 20 H 3.589721 2.935756 2.456309 0.958046 0.000000 21 O 5.731868 5.089506 6.064853 3.855118 4.764304 22 O 6.316876 5.772775 6.925260 4.980461 5.920383 21 22 21 O 0.000000 22 O 1.301438 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 -1.866246 -2.240191 -0.121257 2 6 0 -2.414644 -1.328583 -0.356046 3 1 0 -2.674383 -1.340576 -1.415114 4 1 0 -3.345443 -1.327720 0.215675 5 6 0 -1.571768 -0.102719 -0.012903 6 6 0 -0.272912 -0.136130 -0.826009 7 1 0 -0.549175 -0.022023 -1.875550 8 1 0 0.167076 -1.131052 -0.732503 9 6 0 0.783949 0.911991 -0.470916 10 1 0 0.320188 1.867339 -0.220760 11 1 0 1.420471 1.097446 -1.336918 12 6 0 1.687402 0.529738 0.685341 13 1 0 2.373066 1.336822 0.939760 14 1 0 1.120353 0.217136 1.557318 15 6 0 -2.373435 1.171612 -0.272675 16 1 0 -2.647163 1.252033 -1.325093 17 1 0 -1.809345 2.059190 0.009157 18 1 0 -3.295638 1.162262 0.312110 19 8 0 -1.192716 -0.155128 1.365379 20 1 0 -1.987316 -0.179451 1.900050 21 8 0 2.498858 -0.627704 0.359951 22 8 0 3.411609 -0.345503 -0.523784 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2497828 0.7823571 0.7684010 ********************************************************************** 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 -- -19.36416 -19.31236 -19.25959 -10.35385 -10.33681 Alpha occ. eigenvalues -- -10.29190 -10.28720 -10.28282 -10.28107 -1.29833 Alpha occ. eigenvalues -- -1.13733 -0.97792 -0.91244 -0.86191 -0.80062 Alpha occ. eigenvalues -- -0.78177 -0.71064 -0.66723 -0.61329 -0.60428 Alpha occ. eigenvalues -- -0.58435 -0.58111 -0.55802 -0.53760 -0.51853 Alpha occ. eigenvalues -- -0.51328 -0.49672 -0.47831 -0.46918 -0.45235 Alpha occ. eigenvalues -- -0.44660 -0.43830 -0.42764 -0.39858 -0.36877 Alpha occ. eigenvalues -- -0.35956 -0.35475 Alpha virt. eigenvalues -- 0.02467 0.03447 0.03634 0.04115 0.05095 Alpha virt. eigenvalues -- 0.05465 0.05625 0.05916 0.06257 0.07652 Alpha virt. eigenvalues -- 0.07814 0.08087 0.08522 0.10002 0.10697 Alpha virt. eigenvalues -- 0.11036 0.11324 0.11600 0.12393 0.12674 Alpha virt. eigenvalues -- 0.13263 0.13409 0.13758 0.14074 0.14222 Alpha virt. eigenvalues -- 0.14664 0.14772 0.15562 0.15660 0.16654 Alpha virt. eigenvalues -- 0.17025 0.17433 0.17763 0.18623 0.18965 Alpha virt. eigenvalues -- 0.19295 0.19865 0.21034 0.21973 0.22083 Alpha virt. eigenvalues -- 0.22591 0.22859 0.23221 0.23504 0.23899 Alpha virt. eigenvalues -- 0.24413 0.25008 0.25465 0.25639 0.26064 Alpha virt. eigenvalues -- 0.26898 0.27333 0.27450 0.27548 0.27855 Alpha virt. eigenvalues -- 0.29185 0.29758 0.30216 0.30907 0.31049 Alpha virt. eigenvalues -- 0.31632 0.32081 0.32500 0.33691 0.34311 Alpha virt. eigenvalues -- 0.34399 0.34736 0.35274 0.35442 0.36293 Alpha virt. eigenvalues -- 0.36402 0.36647 0.37008 0.37324 0.37676 Alpha virt. eigenvalues -- 0.38584 0.38855 0.39389 0.39611 0.40039 Alpha virt. eigenvalues -- 0.40538 0.40784 0.41320 0.41665 0.41970 Alpha virt. eigenvalues -- 0.42565 0.42736 0.43501 0.43763 0.44216 Alpha virt. eigenvalues -- 0.44579 0.45001 0.45597 0.45905 0.46233 Alpha virt. eigenvalues -- 0.46618 0.47549 0.47843 0.48236 0.48550 Alpha virt. eigenvalues -- 0.49091 0.49569 0.50526 0.51046 0.51779 Alpha virt. eigenvalues -- 0.52443 0.52978 0.53372 0.53693 0.53897 Alpha virt. eigenvalues -- 0.54164 0.54985 0.55434 0.56069 0.56477 Alpha virt. eigenvalues -- 0.57751 0.58020 0.58420 0.59140 0.59312 Alpha virt. eigenvalues -- 0.59516 0.60078 0.61157 0.61658 0.61885 Alpha virt. eigenvalues -- 0.62179 0.62776 0.63846 0.64015 0.64586 Alpha virt. eigenvalues -- 0.65044 0.66277 0.66998 0.67486 0.67735 Alpha virt. eigenvalues -- 0.69187 0.69811 0.69894 0.70946 0.71476 Alpha virt. eigenvalues -- 0.72073 0.73525 0.73756 0.74701 0.75294 Alpha virt. eigenvalues -- 0.75905 0.76053 0.77083 0.77499 0.78512 Alpha virt. eigenvalues -- 0.78672 0.79535 0.79762 0.80436 0.81046 Alpha virt. eigenvalues -- 0.81565 0.82004 0.82560 0.82918 0.83709 Alpha virt. eigenvalues -- 0.84396 0.84449 0.84597 0.86089 0.86562 Alpha virt. eigenvalues -- 0.87462 0.87903 0.88197 0.88578 0.88669 Alpha virt. eigenvalues -- 0.89140 0.89858 0.90871 0.91524 0.92015 Alpha virt. eigenvalues -- 0.92564 0.92941 0.93236 0.94667 0.94964 Alpha virt. eigenvalues -- 0.95750 0.96401 0.97190 0.97959 0.98697 Alpha virt. eigenvalues -- 0.99355 0.99684 0.99911 1.00836 1.01669 Alpha virt. eigenvalues -- 1.01794 1.02024 1.03282 1.04043 1.04471 Alpha virt. eigenvalues -- 1.04838 1.05362 1.06162 1.06597 1.06748 Alpha virt. eigenvalues -- 1.07746 1.07969 1.08781 1.09317 1.10300 Alpha virt. eigenvalues -- 1.10795 1.11862 1.12306 1.13278 1.13906 Alpha virt. eigenvalues -- 1.14409 1.15129 1.15908 1.16612 1.17063 Alpha virt. eigenvalues -- 1.17335 1.17807 1.18832 1.20207 1.21336 Alpha virt. eigenvalues -- 1.21469 1.22268 1.22803 1.23108 1.24185 Alpha virt. eigenvalues -- 1.25242 1.25658 1.26576 1.27433 1.27785 Alpha virt. eigenvalues -- 1.28550 1.29885 1.30185 1.30375 1.32001 Alpha virt. eigenvalues -- 1.32424 1.33601 1.34382 1.35628 1.36607 Alpha virt. eigenvalues -- 1.36866 1.37232 1.38038 1.38318 1.38834 Alpha virt. eigenvalues -- 1.39685 1.40070 1.40311 1.40869 1.42113 Alpha virt. eigenvalues -- 1.42821 1.43200 1.43861 1.44809 1.45471 Alpha virt. eigenvalues -- 1.46412 1.46890 1.47608 1.48878 1.50097 Alpha virt. eigenvalues -- 1.50771 1.51407 1.52109 1.53687 1.54050 Alpha virt. eigenvalues -- 1.54290 1.54767 1.55551 1.55678 1.57090 Alpha virt. eigenvalues -- 1.58038 1.58197 1.58680 1.60144 1.60441 Alpha virt. eigenvalues -- 1.60762 1.61032 1.61457 1.62347 1.63145 Alpha virt. eigenvalues -- 1.63766 1.64362 1.65724 1.66128 1.67150 Alpha virt. eigenvalues -- 1.67891 1.68688 1.69292 1.69907 1.69999 Alpha virt. eigenvalues -- 1.70478 1.70917 1.71645 1.72261 1.72495 Alpha virt. eigenvalues -- 1.74619 1.75086 1.76468 1.76525 1.77297 Alpha virt. eigenvalues -- 1.78447 1.79021 1.80252 1.80731 1.81418 Alpha virt. eigenvalues -- 1.81764 1.82018 1.82792 1.83124 1.84265 Alpha virt. eigenvalues -- 1.86253 1.87123 1.87217 1.88124 1.88657 Alpha virt. eigenvalues -- 1.90108 1.91756 1.92221 1.92870 1.93527 Alpha virt. eigenvalues -- 1.94145 1.95085 1.96874 1.97598 1.97808 Alpha virt. eigenvalues -- 1.98803 2.00614 2.01100 2.01558 2.02430 Alpha virt. eigenvalues -- 2.03397 2.04294 2.04938 2.06012 2.06696 Alpha virt. eigenvalues -- 2.07780 2.08307 2.08528 2.08998 2.09804 Alpha virt. eigenvalues -- 2.11133 2.11680 2.12230 2.14203 2.14792 Alpha virt. eigenvalues -- 2.15795 2.17214 2.18168 2.18564 2.19430 Alpha virt. eigenvalues -- 2.20241 2.20809 2.22814 2.23422 2.24211 Alpha virt. eigenvalues -- 2.24645 2.25321 2.25866 2.27149 2.28480 Alpha virt. eigenvalues -- 2.29261 2.30317 2.32025 2.33730 2.34057 Alpha virt. eigenvalues -- 2.35314 2.35881 2.36880 2.39234 2.39808 Alpha virt. eigenvalues -- 2.41059 2.41121 2.43392 2.45446 2.47091 Alpha virt. eigenvalues -- 2.47228 2.48853 2.49672 2.51449 2.52251 Alpha virt. eigenvalues -- 2.54859 2.55329 2.56998 2.58422 2.59860 Alpha virt. eigenvalues -- 2.62016 2.63322 2.64445 2.68158 2.69303 Alpha virt. eigenvalues -- 2.71106 2.72550 2.76317 2.77958 2.78835 Alpha virt. eigenvalues -- 2.80662 2.82699 2.83425 2.86360 2.88043 Alpha virt. eigenvalues -- 2.90434 2.92693 2.94631 2.95262 2.97014 Alpha virt. eigenvalues -- 2.98231 3.01401 3.01991 3.05458 3.07923 Alpha virt. eigenvalues -- 3.08430 3.09908 3.12929 3.14536 3.18284 Alpha virt. eigenvalues -- 3.21023 3.22799 3.26412 3.26882 3.30294 Alpha virt. eigenvalues -- 3.32491 3.33717 3.34191 3.35097 3.35135 Alpha virt. eigenvalues -- 3.36240 3.37657 3.39666 3.41334 3.43485 Alpha virt. eigenvalues -- 3.44171 3.46351 3.46845 3.48047 3.49561 Alpha virt. eigenvalues -- 3.50600 3.51568 3.52469 3.53640 3.54242 Alpha virt. eigenvalues -- 3.54902 3.55595 3.56448 3.57443 3.57664 Alpha virt. eigenvalues -- 3.59163 3.60837 3.62533 3.63823 3.64751 Alpha virt. eigenvalues -- 3.65440 3.66121 3.66845 3.68507 3.70428 Alpha virt. eigenvalues -- 3.71145 3.71672 3.73354 3.73705 3.74673 Alpha virt. eigenvalues -- 3.75970 3.76501 3.77689 3.78795 3.78986 Alpha virt. eigenvalues -- 3.81562 3.82034 3.83384 3.84382 3.84845 Alpha virt. eigenvalues -- 3.86238 3.87498 3.89321 3.90186 3.90498 Alpha virt. eigenvalues -- 3.91885 3.93311 3.94950 3.96143 3.97295 Alpha virt. eigenvalues -- 3.98510 3.99652 4.00967 4.02899 4.03243 Alpha virt. eigenvalues -- 4.05103 4.05930 4.06724 4.08167 4.08703 Alpha virt. eigenvalues -- 4.11069 4.11612 4.12410 4.13417 4.14638 Alpha virt. eigenvalues -- 4.15290 4.15636 4.17998 4.19007 4.19765 Alpha virt. eigenvalues -- 4.20457 4.22691 4.23869 4.25465 4.26972 Alpha virt. eigenvalues -- 4.27395 4.29911 4.30872 4.32460 4.34152 Alpha virt. eigenvalues -- 4.35811 4.36055 4.37174 4.40278 4.41405 Alpha virt. eigenvalues -- 4.42714 4.44564 4.45637 4.45896 4.47739 Alpha virt. eigenvalues -- 4.48713 4.49503 4.51909 4.53079 4.54981 Alpha virt. eigenvalues -- 4.56222 4.56823 4.57546 4.58614 4.59663 Alpha virt. eigenvalues -- 4.62566 4.63037 4.64826 4.65499 4.66113 Alpha virt. eigenvalues -- 4.67067 4.68522 4.70116 4.71870 4.73549 Alpha virt. eigenvalues -- 4.74460 4.76062 4.77551 4.78427 4.80222 Alpha virt. eigenvalues -- 4.81667 4.84611 4.85055 4.86585 4.88081 Alpha virt. eigenvalues -- 4.89505 4.90811 4.91778 4.93839 4.95062 Alpha virt. eigenvalues -- 4.97254 4.99061 4.99797 5.02447 5.03867 Alpha virt. eigenvalues -- 5.05184 5.05827 5.07503 5.08556 5.10224 Alpha virt. eigenvalues -- 5.12073 5.14145 5.14829 5.15471 5.16367 Alpha virt. eigenvalues -- 5.20054 5.20300 5.22283 5.23083 5.24648 Alpha virt. eigenvalues -- 5.25560 5.26008 5.27047 5.28159 5.29993 Alpha virt. eigenvalues -- 5.31021 5.32310 5.34521 5.36804 5.37704 Alpha virt. eigenvalues -- 5.38814 5.40604 5.42843 5.43382 5.45461 Alpha virt. eigenvalues -- 5.48095 5.48967 5.50128 5.52449 5.54010 Alpha virt. eigenvalues -- 5.57227 5.60325 5.61305 5.63016 5.65871 Alpha virt. eigenvalues -- 5.67598 5.70307 5.72976 5.77444 5.78655 Alpha virt. eigenvalues -- 5.80135 5.83318 5.86140 5.89176 5.90622 Alpha virt. eigenvalues -- 5.91318 5.94250 5.96090 5.97101 6.01297 Alpha virt. eigenvalues -- 6.04689 6.05562 6.06256 6.07429 6.09165 Alpha virt. eigenvalues -- 6.12155 6.17187 6.18585 6.22359 6.26375 Alpha virt. eigenvalues -- 6.28742 6.34819 6.41701 6.44668 6.47213 Alpha virt. eigenvalues -- 6.51299 6.56013 6.59724 6.60084 6.60886 Alpha virt. eigenvalues -- 6.64401 6.65898 6.66639 6.69375 6.70486 Alpha virt. eigenvalues -- 6.73794 6.74415 6.76597 6.78334 6.79520 Alpha virt. eigenvalues -- 6.80834 6.89184 6.94445 6.98248 7.05501 Alpha virt. eigenvalues -- 7.09316 7.12859 7.17527 7.21117 7.26135 Alpha virt. eigenvalues -- 7.27124 7.28093 7.34219 7.41503 7.46697 Alpha virt. eigenvalues -- 7.54384 7.65822 7.76593 7.93643 7.97180 Alpha virt. eigenvalues -- 8.25685 8.33738 13.24587 14.82708 16.62311 Alpha virt. eigenvalues -- 17.39340 17.60062 17.80171 18.27260 18.36986 Alpha virt. eigenvalues -- 19.36681 Beta occ. eigenvalues -- -19.35521 -19.29566 -19.25959 -10.35384 -10.33716 Beta occ. eigenvalues -- -10.29161 -10.28720 -10.28282 -10.28107 -1.26991 Beta occ. eigenvalues -- -1.13732 -0.94987 -0.90879 -0.85517 -0.80059 Beta occ. eigenvalues -- -0.77649 -0.70541 -0.66466 -0.60201 -0.59371 Beta occ. eigenvalues -- -0.57516 -0.56357 -0.54602 -0.53434 -0.51490 Beta occ. eigenvalues -- -0.50006 -0.48671 -0.47024 -0.46420 -0.45113 Beta occ. eigenvalues -- -0.44570 -0.42742 -0.42086 -0.39812 -0.36846 Beta occ. eigenvalues -- -0.34030 Beta virt. eigenvalues -- -0.02362 0.02477 0.03484 0.03656 0.04157 Beta virt. eigenvalues -- 0.05163 0.05489 0.05651 0.05938 0.06289 Beta virt. eigenvalues -- 0.07700 0.07841 0.08100 0.08559 0.10050 Beta virt. eigenvalues -- 0.10783 0.11070 0.11330 0.11627 0.12411 Beta virt. eigenvalues -- 0.12692 0.13352 0.13440 0.13858 0.14086 Beta virt. eigenvalues -- 0.14240 0.14688 0.14843 0.15608 0.15776 Beta virt. eigenvalues -- 0.16723 0.17258 0.17613 0.17822 0.18698 Beta virt. eigenvalues -- 0.19003 0.19310 0.20052 0.21083 0.22056 Beta virt. eigenvalues -- 0.22177 0.22671 0.22974 0.23277 0.23541 Beta virt. eigenvalues -- 0.23974 0.24611 0.25144 0.25549 0.26100 Beta virt. eigenvalues -- 0.26269 0.26996 0.27437 0.27605 0.27664 Beta virt. eigenvalues -- 0.28229 0.29247 0.29766 0.30349 0.30962 Beta virt. eigenvalues -- 0.31090 0.31708 0.32212 0.32655 0.33736 Beta virt. eigenvalues -- 0.34365 0.34428 0.34761 0.35337 0.35481 Beta virt. eigenvalues -- 0.36319 0.36433 0.36713 0.37034 0.37347 Beta virt. eigenvalues -- 0.37700 0.38595 0.38886 0.39435 0.39632 Beta virt. eigenvalues -- 0.40075 0.40556 0.40808 0.41363 0.41703 Beta virt. eigenvalues -- 0.41986 0.42607 0.42748 0.43517 0.43808 Beta virt. eigenvalues -- 0.44274 0.44628 0.45066 0.45610 0.45909 Beta virt. eigenvalues -- 0.46272 0.46650 0.47574 0.47896 0.48267 Beta virt. eigenvalues -- 0.48570 0.49117 0.49653 0.50535 0.51078 Beta virt. eigenvalues -- 0.51823 0.52465 0.52997 0.53399 0.53730 Beta virt. eigenvalues -- 0.53958 0.54193 0.55041 0.55457 0.56081 Beta virt. eigenvalues -- 0.56545 0.57804 0.58040 0.58463 0.59181 Beta virt. eigenvalues -- 0.59340 0.59547 0.60105 0.61211 0.61758 Beta virt. eigenvalues -- 0.61955 0.62220 0.62813 0.63959 0.64066 Beta virt. eigenvalues -- 0.64621 0.65062 0.66330 0.67029 0.67535 Beta virt. eigenvalues -- 0.67795 0.69225 0.69848 0.69976 0.71123 Beta virt. eigenvalues -- 0.71525 0.72153 0.73601 0.73904 0.74831 Beta virt. eigenvalues -- 0.75351 0.75927 0.76098 0.77134 0.77587 Beta virt. eigenvalues -- 0.78580 0.78717 0.79547 0.80042 0.80577 Beta virt. eigenvalues -- 0.81202 0.81661 0.82041 0.82583 0.83052 Beta virt. eigenvalues -- 0.83751 0.84471 0.84511 0.84685 0.86131 Beta virt. eigenvalues -- 0.86623 0.87508 0.88019 0.88279 0.88607 Beta virt. eigenvalues -- 0.88728 0.89178 0.89967 0.90958 0.91610 Beta virt. eigenvalues -- 0.92142 0.92616 0.93011 0.93318 0.94735 Beta virt. eigenvalues -- 0.95038 0.95763 0.96489 0.97242 0.98014 Beta virt. eigenvalues -- 0.98818 0.99394 0.99800 0.99921 1.01070 Beta virt. eigenvalues -- 1.01785 1.01887 1.02136 1.03325 1.04063 Beta virt. eigenvalues -- 1.04536 1.04904 1.05467 1.06267 1.06665 Beta virt. eigenvalues -- 1.06790 1.07838 1.08224 1.08826 1.09361 Beta virt. eigenvalues -- 1.10364 1.10906 1.11898 1.12415 1.13309 Beta virt. eigenvalues -- 1.13971 1.14491 1.15158 1.15926 1.16638 Beta virt. eigenvalues -- 1.17168 1.17391 1.17921 1.18878 1.20223 Beta virt. eigenvalues -- 1.21367 1.21516 1.22369 1.22817 1.23125 Beta virt. eigenvalues -- 1.24219 1.25254 1.25682 1.26626 1.27480 Beta virt. eigenvalues -- 1.27828 1.28584 1.29903 1.30196 1.30453 Beta virt. eigenvalues -- 1.32038 1.32472 1.33761 1.34443 1.35650 Beta virt. eigenvalues -- 1.36642 1.36915 1.37707 1.38126 1.38382 Beta virt. eigenvalues -- 1.38865 1.39726 1.40096 1.40416 1.40959 Beta virt. eigenvalues -- 1.42190 1.42851 1.43246 1.43937 1.44865 Beta virt. eigenvalues -- 1.45545 1.46463 1.46918 1.47738 1.48926 Beta virt. eigenvalues -- 1.50109 1.50876 1.51424 1.52200 1.53773 Beta virt. eigenvalues -- 1.54064 1.54353 1.54819 1.55597 1.55730 Beta virt. eigenvalues -- 1.57117 1.58079 1.58272 1.58712 1.60205 Beta virt. eigenvalues -- 1.60511 1.60806 1.61074 1.61500 1.62410 Beta virt. eigenvalues -- 1.63179 1.63799 1.64418 1.65760 1.66170 Beta virt. eigenvalues -- 1.67277 1.67919 1.68737 1.69348 1.69982 Beta virt. eigenvalues -- 1.70049 1.70505 1.71041 1.71728 1.72396 Beta virt. eigenvalues -- 1.72590 1.74719 1.75116 1.76511 1.76636 Beta virt. eigenvalues -- 1.77316 1.78504 1.79058 1.80313 1.80846 Beta virt. eigenvalues -- 1.81473 1.81814 1.82072 1.82896 1.83241 Beta virt. eigenvalues -- 1.84326 1.86310 1.87176 1.87282 1.88187 Beta virt. eigenvalues -- 1.88793 1.90160 1.91829 1.92253 1.92948 Beta virt. eigenvalues -- 1.93834 1.94398 1.95205 1.96908 1.97791 Beta virt. eigenvalues -- 1.98138 1.99056 2.00669 2.01127 2.01917 Beta virt. eigenvalues -- 2.02576 2.03449 2.04476 2.05135 2.06321 Beta virt. eigenvalues -- 2.06762 2.07973 2.08543 2.08678 2.09120 Beta virt. eigenvalues -- 2.09944 2.11244 2.12077 2.12799 2.14391 Beta virt. eigenvalues -- 2.15121 2.15988 2.17475 2.18711 2.18955 Beta virt. eigenvalues -- 2.19584 2.20412 2.21080 2.23170 2.23746 Beta virt. eigenvalues -- 2.24378 2.25067 2.25637 2.26143 2.27664 Beta virt. eigenvalues -- 2.28742 2.29444 2.30586 2.32230 2.33871 Beta virt. eigenvalues -- 2.34636 2.35588 2.36011 2.37210 2.39595 Beta virt. eigenvalues -- 2.40023 2.41251 2.41434 2.43636 2.45733 Beta virt. eigenvalues -- 2.47320 2.47520 2.49002 2.49714 2.51674 Beta virt. eigenvalues -- 2.52563 2.55117 2.55478 2.57234 2.58804 Beta virt. eigenvalues -- 2.59983 2.62368 2.63626 2.64590 2.68392 Beta virt. eigenvalues -- 2.69561 2.71581 2.72760 2.76515 2.78079 Beta virt. eigenvalues -- 2.79094 2.80810 2.82845 2.83556 2.86788 Beta virt. eigenvalues -- 2.88112 2.90997 2.92935 2.95012 2.95670 Beta virt. eigenvalues -- 2.97134 2.98410 3.01538 3.02458 3.05619 Beta virt. eigenvalues -- 3.07970 3.08497 3.09971 3.13410 3.14724 Beta virt. eigenvalues -- 3.18520 3.21153 3.23696 3.26538 3.27080 Beta virt. eigenvalues -- 3.30358 3.32721 3.33915 3.34309 3.35145 Beta virt. eigenvalues -- 3.35293 3.36389 3.37758 3.39767 3.41396 Beta virt. eigenvalues -- 3.43615 3.44252 3.46554 3.47008 3.48155 Beta virt. eigenvalues -- 3.49701 3.50668 3.51702 3.52503 3.53722 Beta virt. eigenvalues -- 3.54293 3.55046 3.55755 3.56465 3.57478 Beta virt. eigenvalues -- 3.57675 3.59219 3.60892 3.62594 3.63880 Beta virt. eigenvalues -- 3.64777 3.65502 3.66151 3.66896 3.68540 Beta virt. eigenvalues -- 3.70451 3.71195 3.71703 3.73408 3.73755 Beta virt. eigenvalues -- 3.74706 3.76000 3.76531 3.77728 3.78829 Beta virt. eigenvalues -- 3.79040 3.81578 3.82064 3.83450 3.84439 Beta virt. eigenvalues -- 3.84907 3.86279 3.87521 3.89386 3.90227 Beta virt. eigenvalues -- 3.90545 3.91916 3.93360 3.95009 3.96217 Beta virt. eigenvalues -- 3.97366 3.98577 3.99671 4.00989 4.02929 Beta virt. eigenvalues -- 4.03297 4.05155 4.06054 4.06845 4.08259 Beta virt. eigenvalues -- 4.08836 4.11134 4.11677 4.12604 4.13726 Beta virt. eigenvalues -- 4.14711 4.15339 4.15693 4.18110 4.19063 Beta virt. eigenvalues -- 4.20150 4.20593 4.22733 4.24095 4.25688 Beta virt. eigenvalues -- 4.27059 4.27728 4.29958 4.31024 4.32689 Beta virt. eigenvalues -- 4.34216 4.35878 4.36612 4.37968 4.40562 Beta virt. eigenvalues -- 4.41870 4.42854 4.45006 4.45737 4.46060 Beta virt. eigenvalues -- 4.48044 4.48898 4.49904 4.52124 4.53151 Beta virt. eigenvalues -- 4.55099 4.56464 4.57171 4.57592 4.59003 Beta virt. eigenvalues -- 4.59686 4.62682 4.63103 4.65022 4.65547 Beta virt. eigenvalues -- 4.66254 4.67139 4.68980 4.70293 4.72189 Beta virt. eigenvalues -- 4.73883 4.74555 4.76261 4.77663 4.78532 Beta virt. eigenvalues -- 4.80609 4.81815 4.84661 4.85432 4.86678 Beta virt. eigenvalues -- 4.88165 4.89625 4.90930 4.91893 4.94155 Beta virt. eigenvalues -- 4.95095 4.97356 4.99130 4.99924 5.02504 Beta virt. eigenvalues -- 5.03943 5.05238 5.05852 5.07542 5.08732 Beta virt. eigenvalues -- 5.10256 5.12096 5.14180 5.14860 5.15527 Beta virt. eigenvalues -- 5.16442 5.20106 5.20325 5.22346 5.23135 Beta virt. eigenvalues -- 5.24717 5.25615 5.26049 5.27068 5.28251 Beta virt. eigenvalues -- 5.30018 5.31060 5.32331 5.34581 5.36854 Beta virt. eigenvalues -- 5.37735 5.38832 5.40637 5.42896 5.43418 Beta virt. eigenvalues -- 5.45485 5.48120 5.48992 5.50183 5.52478 Beta virt. eigenvalues -- 5.54030 5.57264 5.60346 5.61319 5.63223 Beta virt. eigenvalues -- 5.66250 5.67658 5.70410 5.73099 5.77657 Beta virt. eigenvalues -- 5.78870 5.80188 5.83414 5.86626 5.89214 Beta virt. eigenvalues -- 5.90808 5.93098 5.94917 5.96260 5.97415 Beta virt. eigenvalues -- 6.01338 6.05002 6.05676 6.06649 6.07988 Beta virt. eigenvalues -- 6.09390 6.12211 6.18217 6.19717 6.24729 Beta virt. eigenvalues -- 6.30130 6.31201 6.35283 6.42007 6.46596 Beta virt. eigenvalues -- 6.49132 6.52646 6.56302 6.59857 6.60700 Beta virt. eigenvalues -- 6.62789 6.64522 6.66648 6.67348 6.70197 Beta virt. eigenvalues -- 6.71918 6.74170 6.74597 6.78380 6.80899 Beta virt. eigenvalues -- 6.82861 6.84242 6.90674 6.98184 7.01227 Beta virt. eigenvalues -- 7.05560 7.09362 7.16705 7.19400 7.21632 Beta virt. eigenvalues -- 7.26888 7.28150 7.30021 7.35576 7.42711 Beta virt. eigenvalues -- 7.48639 7.54393 7.65836 7.77614 7.94685 Beta virt. eigenvalues -- 7.97437 8.26708 8.33760 13.27487 14.84112 Beta virt. eigenvalues -- 16.62318 17.39344 17.60067 17.80173 18.27263 Beta virt. eigenvalues -- 18.36991 19.36682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402662 0.473637 0.008487 -0.015303 -0.041440 -0.026018 2 C 0.473637 6.755047 0.444155 0.383785 -0.361748 0.037651 3 H 0.008487 0.444155 0.342302 0.004819 -0.021590 -0.011941 4 H -0.015303 0.383785 0.004819 0.377731 -0.018656 0.008555 5 C -0.041440 -0.361748 -0.021590 -0.018656 5.726882 -0.508759 6 C -0.026018 0.037651 -0.011941 0.008555 -0.508759 6.669188 7 H -0.009400 0.032396 0.001619 0.003384 -0.216323 0.478921 8 H -0.032050 -0.128860 -0.012121 0.002112 -0.061164 0.363068 9 C 0.002260 -0.022341 0.004598 -0.000280 0.173227 -0.305025 10 H -0.001357 0.003484 0.001426 -0.000599 -0.078020 -0.001027 11 H 0.001298 0.002253 0.000502 -0.000069 0.040363 -0.124944 12 C 0.002677 -0.002200 0.000682 -0.000694 -0.006293 0.138223 13 H -0.000160 -0.001683 -0.000124 -0.000011 -0.006356 0.031983 14 H -0.001228 -0.008126 -0.000213 0.000173 0.000046 -0.030851 15 C -0.006855 -0.096567 -0.019493 -0.015956 -0.203645 -0.042990 16 H -0.001261 -0.045192 -0.010416 0.000440 0.022994 -0.010262 17 H 0.001054 0.017834 0.002001 -0.001327 -0.088829 -0.044608 18 H -0.001448 -0.024852 -0.002039 -0.007809 -0.033316 -0.002061 19 O 0.011315 0.054120 -0.000476 -0.005258 -0.503060 0.066495 20 H 0.005216 -0.007245 -0.001436 -0.000945 0.023457 -0.022790 21 O 0.000174 0.011373 0.000427 0.000349 0.022320 -0.016078 22 O 0.000294 0.001131 0.000128 0.000001 -0.009772 0.027214 7 8 9 10 11 12 1 H -0.009400 -0.032050 0.002260 -0.001357 0.001298 0.002677 2 C 0.032396 -0.128860 -0.022341 0.003484 0.002253 -0.002200 3 H 0.001619 -0.012121 0.004598 0.001426 0.000502 0.000682 4 H 0.003384 0.002112 -0.000280 -0.000599 -0.000069 -0.000694 5 C -0.216323 -0.061164 0.173227 -0.078020 0.040363 -0.006293 6 C 0.478921 0.363068 -0.305025 -0.001027 -0.124944 0.138223 7 H 0.687947 -0.081339 -0.100039 0.049581 -0.062982 -0.015992 8 H -0.081339 0.585324 -0.051694 -0.012060 -0.002363 0.011580 9 C -0.100039 -0.051694 6.126781 0.372493 0.485143 -0.131332 10 H 0.049581 -0.012060 0.372493 0.535572 -0.118584 -0.060027 11 H -0.062982 -0.002363 0.485143 -0.118584 0.641023 -0.018724 12 C -0.015992 0.011580 -0.131332 -0.060027 -0.018724 5.894522 13 H -0.004547 0.012499 -0.038822 -0.002086 -0.035137 0.395267 14 H 0.001459 0.015993 0.005790 -0.006351 0.015245 0.268057 15 C -0.026253 0.037126 -0.038336 0.002937 0.001872 -0.016360 16 H -0.017953 0.010157 0.006455 -0.014449 0.000920 0.002073 17 H 0.006285 -0.004492 -0.009232 0.004049 -0.002179 -0.004825 18 H -0.002267 0.001952 0.000628 0.000188 0.000798 0.002208 19 O 0.015172 0.004083 0.017510 0.025657 -0.003148 -0.053759 20 H 0.001428 -0.000577 0.002318 0.003187 -0.000478 -0.001053 21 O 0.006969 -0.070864 0.044636 0.002293 0.010625 -0.075180 22 O 0.012729 -0.009992 0.008767 0.022687 -0.058943 -0.058656 13 14 15 16 17 18 1 H -0.000160 -0.001228 -0.006855 -0.001261 0.001054 -0.001448 2 C -0.001683 -0.008126 -0.096567 -0.045192 0.017834 -0.024852 3 H -0.000124 -0.000213 -0.019493 -0.010416 0.002001 -0.002039 4 H -0.000011 0.000173 -0.015956 0.000440 -0.001327 -0.007809 5 C -0.006356 0.000046 -0.203645 0.022994 -0.088829 -0.033316 6 C 0.031983 -0.030851 -0.042990 -0.010262 -0.044608 -0.002061 7 H -0.004547 0.001459 -0.026253 -0.017953 0.006285 -0.002267 8 H 0.012499 0.015993 0.037126 0.010157 -0.004492 0.001952 9 C -0.038822 0.005790 -0.038336 0.006455 -0.009232 0.000628 10 H -0.002086 -0.006351 0.002937 -0.014449 0.004049 0.000188 11 H -0.035137 0.015245 0.001872 0.000920 -0.002179 0.000798 12 C 0.395267 0.268057 -0.016360 0.002073 -0.004825 0.002208 13 H 0.453426 -0.053792 0.000627 0.000439 0.000170 -0.000157 14 H -0.053792 0.393664 -0.000366 0.000355 -0.000282 0.000493 15 C 0.000627 -0.000366 6.439987 0.425205 0.416004 0.435446 16 H 0.000439 0.000355 0.425205 0.368226 -0.028935 0.020765 17 H 0.000170 -0.000282 0.416004 -0.028935 0.428199 -0.003913 18 H -0.000157 0.000493 0.435446 0.020765 -0.003913 0.345572 19 O -0.000777 -0.012374 0.090007 -0.005002 0.032126 -0.002743 20 H -0.000652 -0.003114 0.001363 -0.003945 0.009741 -0.000984 21 O -0.071815 0.067600 -0.002351 -0.000656 0.000408 -0.000265 22 O 0.015698 -0.005462 -0.001065 -0.000041 0.000037 -0.000134 19 20 21 22 1 H 0.011315 0.005216 0.000174 0.000294 2 C 0.054120 -0.007245 0.011373 0.001131 3 H -0.000476 -0.001436 0.000427 0.000128 4 H -0.005258 -0.000945 0.000349 0.000001 5 C -0.503060 0.023457 0.022320 -0.009772 6 C 0.066495 -0.022790 -0.016078 0.027214 7 H 0.015172 0.001428 0.006969 0.012729 8 H 0.004083 -0.000577 -0.070864 -0.009992 9 C 0.017510 0.002318 0.044636 0.008767 10 H 0.025657 0.003187 0.002293 0.022687 11 H -0.003148 -0.000478 0.010625 -0.058943 12 C -0.053759 -0.001053 -0.075180 -0.058656 13 H -0.000777 -0.000652 -0.071815 0.015698 14 H -0.012374 -0.003114 0.067600 -0.005462 15 C 0.090007 0.001363 -0.002351 -0.001065 16 H -0.005002 -0.003945 -0.000656 -0.000041 17 H 0.032126 0.009741 0.000408 0.000037 18 H -0.002743 -0.000984 -0.000265 -0.000134 19 O 8.777251 0.200622 -0.004170 0.000228 20 H 0.200622 0.712755 0.000573 0.000008 21 O -0.004170 0.000573 8.542369 -0.288643 22 O 0.000228 0.000008 -0.288643 8.723214 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000329 -0.000965 0.000188 -0.000618 -0.002103 0.001038 2 C -0.000965 -0.008644 -0.000908 -0.000526 -0.003860 0.004928 3 H 0.000188 -0.000908 0.000262 -0.000519 -0.001376 0.001025 4 H -0.000618 -0.000526 -0.000519 0.002350 0.000782 -0.001291 5 C -0.002103 -0.003860 -0.001376 0.000782 0.097991 -0.026594 6 C 0.001038 0.004928 0.001025 -0.001291 -0.026594 0.017541 7 H 0.000751 0.004055 0.000783 -0.000491 -0.036800 0.003599 8 H 0.001405 0.006827 0.000563 -0.000112 -0.011656 -0.001443 9 C -0.000700 -0.006978 -0.000609 0.000551 0.022000 -0.009826 10 H 0.000250 0.003337 0.000174 0.000011 -0.027458 -0.001831 11 H -0.000352 -0.003753 -0.000243 -0.000003 0.019511 0.005205 12 C 0.000287 0.001099 0.000166 -0.000118 -0.006749 0.001284 13 H 0.000094 0.000680 0.000038 0.000012 0.000938 -0.002796 14 H 0.000191 0.000849 0.000058 0.000001 -0.000972 0.001095 15 C 0.000035 0.003308 0.000294 0.000191 -0.004214 0.001073 16 H 0.000018 0.000603 -0.000025 0.000297 0.002638 -0.001220 17 H 0.000001 -0.000295 -0.000019 -0.000068 -0.003709 0.001218 18 H 0.000011 0.000503 0.000143 -0.000180 -0.001643 0.000867 19 O 0.000435 0.001922 0.000090 -0.000237 -0.019105 0.003367 20 H 0.000042 -0.000665 -0.000005 -0.000090 0.000668 0.000086 21 O -0.000510 -0.002952 -0.000166 0.000001 0.011187 -0.000005 22 O 0.000052 0.000700 0.000038 0.000008 -0.005730 0.006047 7 8 9 10 11 12 1 H 0.000751 0.001405 -0.000700 0.000250 -0.000352 0.000287 2 C 0.004055 0.006827 -0.006978 0.003337 -0.003753 0.001099 3 H 0.000783 0.000563 -0.000609 0.000174 -0.000243 0.000166 4 H -0.000491 -0.000112 0.000551 0.000011 -0.000003 -0.000118 5 C -0.036800 -0.011656 0.022000 -0.027458 0.019511 -0.006749 6 C 0.003599 -0.001443 -0.009826 -0.001831 0.005205 0.001284 7 H 0.028771 0.004218 -0.007549 0.012759 -0.013721 0.003047 8 H 0.004218 -0.012584 0.008891 0.001096 0.002131 -0.000002 9 C -0.007549 0.008891 0.048234 -0.018044 -0.007173 -0.003357 10 H 0.012759 0.001096 -0.018044 0.050763 -0.029025 0.004092 11 H -0.013721 0.002131 -0.007173 -0.029025 0.024633 -0.004388 12 C 0.003047 -0.000002 -0.003357 0.004092 -0.004388 -0.029062 13 H 0.000211 -0.001961 0.002974 -0.003448 0.006680 0.009868 14 H 0.000612 -0.000804 0.001808 -0.001130 -0.001643 0.003476 15 C 0.000476 -0.001167 0.000352 0.002236 -0.000127 -0.000646 16 H -0.001546 -0.000478 0.002498 -0.001169 0.000669 -0.000429 17 H 0.000926 0.000444 -0.001315 0.000413 -0.000718 0.000139 18 H 0.000259 -0.000138 -0.000214 0.000280 0.000092 0.000055 19 O 0.003272 0.001467 -0.003002 0.006998 -0.002978 -0.000416 20 H -0.000190 0.000144 0.000146 -0.000532 0.000193 0.000289 21 O -0.005885 0.003499 -0.010005 -0.006190 0.009741 -0.002192 22 O 0.003143 0.001870 0.002811 0.003002 -0.010495 0.005689 13 14 15 16 17 18 1 H 0.000094 0.000191 0.000035 0.000018 0.000001 0.000011 2 C 0.000680 0.000849 0.003308 0.000603 -0.000295 0.000503 3 H 0.000038 0.000058 0.000294 -0.000025 -0.000019 0.000143 4 H 0.000012 0.000001 0.000191 0.000297 -0.000068 -0.000180 5 C 0.000938 -0.000972 -0.004214 0.002638 -0.003709 -0.001643 6 C -0.002796 0.001095 0.001073 -0.001220 0.001218 0.000867 7 H 0.000211 0.000612 0.000476 -0.001546 0.000926 0.000259 8 H -0.001961 -0.000804 -0.001167 -0.000478 0.000444 -0.000138 9 C 0.002974 0.001808 0.000352 0.002498 -0.001315 -0.000214 10 H -0.003448 -0.001130 0.002236 -0.001169 0.000413 0.000280 11 H 0.006680 -0.001643 -0.000127 0.000669 -0.000718 0.000092 12 C 0.009868 0.003476 -0.000646 -0.000429 0.000139 0.000055 13 H -0.001971 -0.002496 -0.000369 -0.000102 0.000059 -0.000014 14 H -0.002496 0.001830 -0.000564 -0.000091 0.000170 -0.000016 15 C -0.000369 -0.000564 -0.001900 -0.001315 0.001433 -0.000636 16 H -0.000102 -0.000091 -0.001315 0.000617 0.000149 -0.000649 17 H 0.000059 0.000170 0.001433 0.000149 0.000369 -0.000003 18 H -0.000014 -0.000016 -0.000636 -0.000649 -0.000003 0.000982 19 O 0.000165 -0.001136 0.001072 -0.000417 0.000712 0.000155 20 H 0.000008 0.000224 0.000293 0.000091 -0.000172 0.000161 21 O -0.006760 0.000992 0.000331 0.000110 -0.000090 0.000056 22 O -0.003389 0.001663 0.000270 0.000023 0.000076 -0.000010 19 20 21 22 1 H 0.000435 0.000042 -0.000510 0.000052 2 C 0.001922 -0.000665 -0.002952 0.000700 3 H 0.000090 -0.000005 -0.000166 0.000038 4 H -0.000237 -0.000090 0.000001 0.000008 5 C -0.019105 0.000668 0.011187 -0.005730 6 C 0.003367 0.000086 -0.000005 0.006047 7 H 0.003272 -0.000190 -0.005885 0.003143 8 H 0.001467 0.000144 0.003499 0.001870 9 C -0.003002 0.000146 -0.010005 0.002811 10 H 0.006998 -0.000532 -0.006190 0.003002 11 H -0.002978 0.000193 0.009741 -0.010495 12 C -0.000416 0.000289 -0.002192 0.005689 13 H 0.000165 0.000008 -0.006760 -0.003389 14 H -0.001136 0.000224 0.000992 0.001663 15 C 0.001072 0.000293 0.000331 0.000270 16 H -0.000417 0.000091 0.000110 0.000023 17 H 0.000712 -0.000172 -0.000090 0.000076 18 H 0.000155 0.000161 0.000056 -0.000010 19 O 0.007767 -0.000492 -0.000982 0.000394 20 H -0.000492 -0.000039 -0.000040 -0.000041 21 O -0.000982 -0.000040 0.465075 -0.162549 22 O 0.000394 -0.000041 -0.162549 0.858108 Mulliken charges and spin densities: 1 2 1 H 0.227446 -0.000122 2 C -1.518052 -0.000735 3 H 0.268701 -0.000049 4 H 0.285555 -0.000049 5 C 2.149684 0.003744 6 C -0.673942 0.003366 7 H 0.239204 0.000699 8 H 0.423682 0.002209 9 C -0.553505 0.021493 10 H 0.271006 -0.003416 11 H 0.227509 -0.005763 12 C -0.270194 -0.017867 13 H 0.306012 -0.001578 14 H 0.353286 0.004118 15 C -1.380338 0.000423 16 H 0.280082 0.000272 17 H 0.270714 -0.000281 18 H 0.273938 0.000062 19 O -0.703819 -0.000949 20 H 0.082550 0.000078 21 O -0.180093 0.292666 22 O -0.379428 0.701680 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.736350 -0.000955 5 C 2.149684 0.003744 6 C -0.011056 0.006273 9 C -0.054990 0.012314 12 C 0.389105 -0.015328 15 C -0.555603 0.000476 19 O -0.621269 -0.000871 21 O -0.180093 0.292666 22 O -0.379428 0.701680 Electronic spatial extent (au): = 1604.1242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9840 Y= 1.4101 Z= 0.3610 Tot= 4.2415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6603 YY= -56.2155 ZZ= -54.0931 XY= 3.9643 XZ= 0.9586 YZ= 0.4818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3374 YY= 1.1075 ZZ= 3.2299 XY= 3.9643 XZ= 0.9586 YZ= 0.4818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.5967 YYY= -2.2451 ZZZ= 8.1425 XYY= 5.6221 XXY= 8.1441 XXZ= 19.0122 XZZ= -0.9360 YZZ= -0.7299 YYZ= 2.0537 XYZ= 1.4520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1581.1075 YYYY= -311.5053 ZZZZ= -229.4908 XXXY= 25.3081 XXXZ= -4.7496 YYYX= -5.0694 YYYZ= 1.1810 ZZZX= -20.2765 ZZZY= -3.4654 XXYY= -308.3495 XXZZ= -264.8617 YYZZ= -97.6436 XXYZ= -0.9290 YYXZ= -1.5516 ZZXY= 0.4997 N-N= 4.941715271670D+02 E-N=-2.068647361751D+03 KE= 4.593144279024D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00339 0.00121 0.00113 2 C(13) -0.00004 -0.04241 -0.01513 -0.01415 3 H(1) 0.00000 0.00034 0.00012 0.00011 4 H(1) 0.00000 -0.01708 -0.00610 -0.00570 5 C(13) 0.00014 0.15880 0.05666 0.05297 6 C(13) -0.00021 -0.23969 -0.08553 -0.07995 7 H(1) 0.00007 0.30672 0.10945 0.10231 8 H(1) -0.00002 -0.10830 -0.03865 -0.03613 9 C(13) 0.00579 6.50910 2.32261 2.17120 10 H(1) -0.00040 -1.79936 -0.64206 -0.60020 11 H(1) -0.00025 -1.11081 -0.39637 -0.37053 12 C(13) -0.01064 -11.96583 -4.26971 -3.99137 13 H(1) 0.00374 16.73158 5.97024 5.58105 14 H(1) 0.00012 0.53193 0.18980 0.17743 15 C(13) 0.00007 0.07529 0.02686 0.02511 16 H(1) 0.00000 -0.00400 -0.00143 -0.00134 17 H(1) 0.00001 0.02321 0.00828 0.00774 18 H(1) 0.00001 0.06343 0.02263 0.02116 19 O(17) -0.00009 0.05447 0.01944 0.01817 20 H(1) 0.00000 -0.00323 -0.00115 -0.00108 21 O(17) 0.04118 -24.96136 -8.90683 -8.32621 22 O(17) 0.04016 -24.34693 -8.68759 -8.12126 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001683 -0.000658 -0.001025 2 Atom 0.001665 -0.000817 -0.000848 3 Atom 0.001269 -0.000660 -0.000608 4 Atom 0.001060 -0.000518 -0.000541 5 Atom 0.003195 -0.001596 -0.001599 6 Atom 0.006295 -0.003122 -0.003172 7 Atom 0.003041 -0.002093 -0.000948 8 Atom 0.008877 -0.004736 -0.004141 9 Atom -0.002176 -0.008041 0.010217 10 Atom 0.001135 0.001747 -0.002882 11 Atom 0.003791 0.000074 -0.003866 12 Atom 0.002185 0.003653 -0.005838 13 Atom -0.006668 0.009982 -0.003314 14 Atom 0.004408 -0.005119 0.000710 15 Atom 0.001491 -0.000652 -0.000839 16 Atom 0.001121 -0.000525 -0.000597 17 Atom 0.001215 -0.000312 -0.000902 18 Atom 0.000949 -0.000436 -0.000513 19 Atom 0.002657 -0.001496 -0.001160 20 Atom 0.001437 -0.000925 -0.000512 21 Atom 0.155237 -0.666098 0.510861 22 Atom 0.297012 -1.248694 0.951682 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001032 -0.000002 -0.000003 2 Atom 0.000413 0.000098 0.000006 3 Atom 0.000329 0.000432 0.000070 4 Atom 0.000233 -0.000093 -0.000017 5 Atom -0.000365 -0.000252 -0.000005 6 Atom -0.001770 0.002117 -0.000091 7 Atom -0.000590 0.002599 -0.000313 8 Atom 0.003274 0.003835 0.000708 9 Atom -0.012307 0.012464 -0.012217 10 Atom -0.005232 0.000018 0.000154 11 Atom -0.009608 0.004122 -0.005856 12 Atom -0.014123 -0.007207 0.003944 13 Atom -0.007465 -0.005358 0.009974 14 Atom -0.006103 -0.009757 0.006049 15 Atom -0.000723 0.000037 -0.000029 16 Atom -0.000531 0.000361 -0.000115 17 Atom -0.001136 -0.000116 0.000045 18 Atom -0.000377 -0.000120 0.000024 19 Atom -0.000703 -0.001575 -0.000006 20 Atom -0.000142 -0.000982 0.000042 21 Atom 0.338594 1.155941 0.457106 22 Atom 0.638788 2.118896 0.753136 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.559 -0.200 -0.187 -0.3514 0.9304 0.1048 1 H(1) Bbb -0.0010 -0.547 -0.195 -0.182 0.0379 -0.0977 0.9945 Bcc 0.0021 1.106 0.395 0.369 0.9355 0.3534 -0.0010 Baa -0.0009 -0.119 -0.042 -0.040 -0.1639 0.9488 0.2701 2 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 0.0074 -0.2726 0.9621 Bcc 0.0017 0.233 0.083 0.078 0.9865 0.1597 0.0377 Baa -0.0007 -0.382 -0.136 -0.127 -0.1943 0.9686 0.1552 3 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 -0.1798 -0.1907 0.9650 Bcc 0.0014 0.756 0.270 0.252 0.9643 0.1596 0.2112 Baa -0.0006 -0.296 -0.105 -0.099 -0.0982 0.8729 0.4779 4 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.1186 -0.4665 0.8765 Bcc 0.0011 0.586 0.209 0.196 0.9881 0.1427 -0.0578 Baa -0.0016 -0.220 -0.079 -0.074 0.0912 0.7868 0.6104 5 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 -0.0051 -0.6126 0.7904 Bcc 0.0032 0.434 0.155 0.145 0.9958 -0.0752 -0.0519 Baa -0.0038 -0.512 -0.183 -0.171 -0.2626 -0.5660 0.7814 6 C(13) Bbb -0.0032 -0.433 -0.155 -0.145 0.0186 0.8067 0.5906 Bcc 0.0070 0.946 0.337 0.315 0.9647 -0.1697 0.2013 Baa -0.0022 -1.193 -0.426 -0.398 -0.4036 0.2577 0.8779 7 H(1) Bbb -0.0022 -1.151 -0.411 -0.384 0.2033 0.9608 -0.1885 Bcc 0.0044 2.343 0.836 0.782 0.8920 -0.1024 0.4402 Baa -0.0055 -2.960 -1.056 -0.987 -0.2980 0.8803 0.3691 8 H(1) Bbb -0.0051 -2.722 -0.971 -0.908 -0.1459 -0.4241 0.8938 Bcc 0.0106 5.682 2.028 1.895 0.9434 0.2125 0.2548 Baa -0.0180 -2.412 -0.861 -0.804 0.5539 0.8249 0.1126 9 C(13) Bbb -0.0084 -1.121 -0.400 -0.374 -0.6557 0.3489 0.6695 Bcc 0.0263 3.533 1.261 1.178 0.5130 -0.4447 0.7342 Baa -0.0038 -2.036 -0.726 -0.679 0.7207 0.6815 -0.1268 10 H(1) Bbb -0.0029 -1.530 -0.546 -0.510 0.0994 0.0795 0.9919 Bcc 0.0067 3.566 1.272 1.189 -0.6861 0.7275 0.0104 Baa -0.0091 -4.845 -1.729 -1.616 0.3885 0.7501 0.5352 11 H(1) Bbb -0.0053 -2.817 -1.005 -0.940 -0.5983 -0.2363 0.7656 Bcc 0.0144 7.662 2.734 2.556 0.7008 -0.6177 0.3569 Baa -0.0126 -1.687 -0.602 -0.563 0.7192 0.5118 0.4698 12 C(13) Bbb -0.0069 -0.929 -0.331 -0.310 -0.1653 -0.5308 0.8312 Bcc 0.0195 2.616 0.934 0.873 -0.6748 0.6755 0.2971 Baa -0.0106 -5.659 -2.019 -1.888 0.8162 0.0161 0.5775 13 H(1) Bbb -0.0080 -4.270 -1.524 -1.424 -0.4674 -0.5691 0.6765 Bcc 0.0186 9.930 3.543 3.312 -0.3396 0.8221 0.4570 Baa -0.0089 -4.759 -1.698 -1.587 -0.0064 0.8438 -0.5366 14 H(1) Bbb -0.0070 -3.761 -1.342 -1.255 0.7087 0.3824 0.5930 Bcc 0.0160 8.520 3.040 2.842 0.7055 -0.3765 -0.6004 Baa -0.0009 -0.118 -0.042 -0.039 0.2634 0.8832 0.3880 15 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 -0.1288 -0.3664 0.9215 Bcc 0.0017 0.230 0.082 0.077 0.9561 -0.2927 0.0173 Baa -0.0007 -0.366 -0.131 -0.122 0.1597 0.8661 0.4738 16 H(1) Bbb -0.0007 -0.355 -0.127 -0.118 -0.2970 -0.4155 0.8597 Bcc 0.0014 0.721 0.257 0.240 0.9414 -0.2780 0.1908 Baa -0.0009 -0.495 -0.177 -0.165 0.4038 0.7022 0.5864 17 H(1) Bbb -0.0009 -0.479 -0.171 -0.160 -0.2436 -0.5353 0.8088 Bcc 0.0018 0.974 0.347 0.325 0.8818 -0.4694 -0.0451 Baa -0.0005 -0.286 -0.102 -0.095 0.2536 0.8509 0.4602 18 H(1) Bbb -0.0005 -0.277 -0.099 -0.092 -0.0468 -0.4644 0.8844 Bcc 0.0011 0.563 0.201 0.188 0.9662 -0.2458 -0.0779 Baa -0.0019 0.138 0.049 0.046 0.3425 0.5957 0.7266 19 O(17) Bbb -0.0014 0.102 0.036 0.034 -0.0970 0.7916 -0.6033 Bcc 0.0033 -0.240 -0.086 -0.080 0.9345 -0.1362 -0.3288 Baa -0.0009 -0.504 -0.180 -0.168 0.2607 0.8176 0.5134 20 H(1) Bbb -0.0009 -0.486 -0.173 -0.162 0.2864 -0.5734 0.7676 Bcc 0.0019 0.989 0.353 0.330 0.9219 -0.0531 -0.3837 Baa -0.8635 62.479 22.294 20.841 -0.5414 -0.5480 0.6376 21 O(17) Bbb -0.7786 56.342 20.104 18.794 -0.5575 0.8017 0.2156 Bcc 1.6421 -118.821 -42.398 -39.635 0.6293 0.2388 0.7396 Baa -1.5203 110.009 39.254 36.695 0.7359 0.1182 -0.6668 22 O(17) Bbb -1.4777 106.926 38.154 35.667 -0.2384 0.9668 -0.0918 Bcc 2.9980 -216.935 -77.408 -72.362 0.6338 0.2265 0.7396 --------------------------------------------------------------------------------- 1\1\GINC-NODE375\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M002\\0,2\H,1.87806700 19,-2.2322218056,0.1823690952\C,2.4263612078,-1.3132285159,0.386626711 5\H,2.6924808604,-1.2933382201,1.443990172\H,3.3537046895,-1.327999424 4,-0.1904945918\C,1.5794166256,-0.099352109,0.012302329\C,0.2855276654 ,-0.1104778322,0.8338946696\H,0.5679055237,0.0351970416,1.8778860428\H ,-0.153371907,-1.1083871619,0.7726756758\C,-0.775176734,0.9250632347,0 .4542054357\H,-0.3145048883,1.8732309966,0.1729538399\H,-1.406787042,1 .1352550628,1.3181509232\C,-1.6849314232,0.5072652629,-0.6846825788\H, -2.3734431982,1.3054168112,-0.9588261489\H,-1.1226181187,0.1697038166, -1.5503993849\C,2.3805265307,1.1833183706,0.2292129956\H,2.6604414381, 1.2954037595,1.2770981852\H,1.8132886107,2.0612912273,-0.0754599847\H, 3.2992118427,1.1579369187,-0.3606098374\O,1.192174171,-0.1932848559,-1 .3614916117\H,1.9835845885,-0.2323290314,-1.9000063147\O,-2.4925052142 ,-0.6411798976,-0.3201169004\O,-3.4003922305,-0.3341646488,0.560350277 9\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0452672\S2=0.754624\S2-1 =0.\S2A=0.750014\RMSD=4.430e-09\RMSF=2.930e-06\Dipole=1.5656134,0.5525 977,-0.1679593\Quadrupole=-3.2062121,0.7948761,2.411336,-2.9325801,0.8 34563,-0.2917239\PG=C01 [X(C6H13O3)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 5 days 16 hours 30 minutes 38.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 02:05:54 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-r002-avtz.chk" ---- M002 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.8780670019,-2.2322218056,0.1823690952 C,0,2.4263612078,-1.3132285159,0.3866267115 H,0,2.6924808604,-1.2933382201,1.443990172 H,0,3.3537046895,-1.3279994244,-0.1904945918 C,0,1.5794166256,-0.099352109,0.012302329 C,0,0.2855276654,-0.1104778322,0.8338946696 H,0,0.5679055237,0.0351970416,1.8778860428 H,0,-0.153371907,-1.1083871619,0.7726756758 C,0,-0.775176734,0.9250632347,0.4542054357 H,0,-0.3145048883,1.8732309966,0.1729538399 H,0,-1.406787042,1.1352550628,1.3181509232 C,0,-1.6849314232,0.5072652629,-0.6846825788 H,0,-2.3734431982,1.3054168112,-0.9588261489 H,0,-1.1226181187,0.1697038166,-1.5503993849 C,0,2.3805265307,1.1833183706,0.2292129956 H,0,2.6604414381,1.2954037595,1.2770981852 H,0,1.8132886107,2.0612912273,-0.0754599847 H,0,3.2992118427,1.1579369187,-0.3606098374 O,0,1.192174171,-0.1932848559,-1.3614916117 H,0,1.9835845885,-0.2323290314,-1.9000063147 O,0,-2.4925052142,-0.6411798976,-0.3201169004 O,0,-3.4003922305,-0.3341646488,0.5603502779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5327 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5278 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4304 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5302 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5163 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0861 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4505 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.092 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.958 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3014 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6622 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4688 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2138 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.7788 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.014 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6192 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.3356 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 109.9883 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.4778 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.8787 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.6067 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.4782 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.0615 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.4156 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.5664 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2395 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0506 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.0225 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.063 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.5903 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 114.5686 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3342 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.4074 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.4942 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.4943 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9431 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.3098 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.758 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 106.9489 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 104.0346 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.9378 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.3524 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1777 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6491 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7875 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8118 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.5958 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.8173 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 59.8401 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -176.9393 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -56.6073 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -60.6059 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.6148 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -177.0533 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.7888 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.9905 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 63.3414 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 65.8465 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -48.3899 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -171.7963 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -56.2457 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -170.4822 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 66.1114 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -175.8979 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 69.8657 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -53.5407 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.5265 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 177.3294 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 57.7536 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 60.1912 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.9529 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.4713 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 178.1418 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 56.9977 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -62.5781 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -59.0777 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -177.2399 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 61.565 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -37.5582 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -154.7491 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 84.3505 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 83.7545 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -33.4364 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -154.3368 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -160.6509 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 82.1582 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -38.7423 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -176.0581 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -51.3559 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 64.607 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -52.1769 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 72.5253 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -171.5118 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 61.8929 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -173.4049 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -57.442 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 70.4339 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -51.574 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -168.8383 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 1.878067 -2.232222 0.182369 2 6 0 2.426361 -1.313229 0.386627 3 1 0 2.692481 -1.293338 1.443990 4 1 0 3.353705 -1.327999 -0.190495 5 6 0 1.579417 -0.099352 0.012302 6 6 0 0.285528 -0.110478 0.833895 7 1 0 0.567906 0.035197 1.877886 8 1 0 -0.153372 -1.108387 0.772676 9 6 0 -0.775177 0.925063 0.454205 10 1 0 -0.314505 1.873231 0.172954 11 1 0 -1.406787 1.135255 1.318151 12 6 0 -1.684931 0.507265 -0.684683 13 1 0 -2.373443 1.305417 -0.958826 14 1 0 -1.122618 0.169704 -1.550399 15 6 0 2.380527 1.183318 0.229213 16 1 0 2.660441 1.295404 1.277098 17 1 0 1.813289 2.061291 -0.075460 18 1 0 3.299212 1.157937 -0.360610 19 8 0 1.192174 -0.193285 -1.361492 20 1 0 1.983585 -0.232329 -1.900006 21 8 0 -2.492505 -0.641180 -0.320117 22 8 0 -3.400392 -0.334165 0.560350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089448 0.000000 3 H 1.771005 1.090520 0.000000 4 H 1.770354 1.092361 1.763508 0.000000 5 C 2.160381 1.526738 2.171231 2.167671 0.000000 6 C 2.731751 2.495962 2.750418 3.456218 1.532738 7 H 3.119694 2.737876 2.543048 3.727892 2.126420 8 H 2.395456 2.616489 2.929803 3.643558 2.144499 9 C 4.133043 3.906963 4.233867 4.747588 2.605535 10 H 4.654267 4.208507 4.548039 4.882185 2.739312 11 H 4.839439 4.642826 4.766330 5.568296 3.485241 12 C 4.577284 4.622189 5.189909 5.385190 3.392601 13 H 5.647349 5.630779 6.179858 6.350231 4.305992 14 H 4.216141 4.306555 5.065752 4.912222 3.132957 15 C 3.452619 2.501925 2.776117 2.725793 1.527767 16 H 3.775538 2.766351 2.594314 3.084913 2.171098 17 H 4.301735 3.460746 3.786192 3.724702 2.175035 18 H 3.715865 2.725232 3.103781 2.492346 2.162761 19 O 2.647871 2.415245 3.366269 2.707587 1.430416 20 H 2.889116 2.567700 3.579188 2.449521 1.959071 21 O 4.678227 5.014617 5.515566 5.887843 4.121241 22 O 5.622066 5.910990 6.230886 6.867991 5.015375 6 7 8 9 10 6 C 0.000000 7 H 1.091273 0.000000 8 H 1.091881 1.746286 0.000000 9 C 1.530230 2.150023 2.150113 0.000000 10 H 2.175312 2.657783 3.045600 1.091028 0.000000 11 H 2.156452 2.328700 2.627265 1.090648 1.746186 12 C 2.563278 3.444544 2.660808 1.516336 2.116476 13 H 3.505529 4.279244 3.708539 2.166975 2.417140 14 H 2.783206 3.824801 2.823054 2.170190 2.554408 15 C 2.535462 2.705901 3.459466 3.174237 2.782506 16 H 2.795201 2.515507 3.734996 3.552151 3.225419 17 H 2.806699 3.077596 3.825434 2.876058 2.150484 18 H 3.481093 3.705596 4.282627 4.161586 3.722269 19 O 2.376675 3.306884 2.683762 2.901367 2.982464 20 H 3.220630 4.043289 3.532321 3.806919 3.743229 21 O 3.054645 3.828161 2.623742 2.449880 3.362896 22 O 3.702819 4.197584 3.344793 2.913534 3.813840 11 12 13 14 15 11 H 0.000000 12 C 2.117328 0.000000 13 H 2.479517 1.089151 0.000000 14 H 3.040004 1.086098 1.790074 0.000000 15 C 3.941046 4.221398 4.901691 4.057888 0.000000 16 H 4.070587 4.832392 5.508126 4.855253 1.090403 17 H 3.628854 3.876041 4.345159 3.791187 1.088770 18 H 4.996517 5.036872 5.706017 4.684526 1.092025 19 O 3.962335 3.037528 3.888685 2.350683 2.416104 20 H 4.870466 3.934720 4.715313 3.151563 2.587508 21 O 2.649231 1.450521 2.052161 2.011894 5.232303 22 O 2.589965 2.280552 2.459827 3.146014 5.985936 16 17 18 19 20 16 H 0.000000 17 H 1.770216 0.000000 18 H 1.763239 1.762194 0.000000 19 O 3.366624 2.668853 2.695769 0.000000 20 H 3.589721 2.935756 2.456309 0.958046 0.000000 21 O 5.731868 5.089506 6.064853 3.855118 4.764304 22 O 6.316876 5.772775 6.925260 4.980461 5.920383 21 22 21 O 0.000000 22 O 1.301438 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 -1.866246 -2.240191 -0.121257 2 6 0 -2.414644 -1.328583 -0.356046 3 1 0 -2.674383 -1.340576 -1.415114 4 1 0 -3.345443 -1.327720 0.215675 5 6 0 -1.571768 -0.102719 -0.012903 6 6 0 -0.272912 -0.136130 -0.826009 7 1 0 -0.549175 -0.022023 -1.875550 8 1 0 0.167076 -1.131052 -0.732503 9 6 0 0.783949 0.911991 -0.470916 10 1 0 0.320188 1.867339 -0.220760 11 1 0 1.420471 1.097446 -1.336918 12 6 0 1.687402 0.529738 0.685341 13 1 0 2.373066 1.336822 0.939760 14 1 0 1.120353 0.217136 1.557318 15 6 0 -2.373435 1.171612 -0.272675 16 1 0 -2.647163 1.252033 -1.325093 17 1 0 -1.809345 2.059190 0.009157 18 1 0 -3.295638 1.162262 0.312110 19 8 0 -1.192716 -0.155128 1.365379 20 1 0 -1.987316 -0.179451 1.900050 21 8 0 2.498858 -0.627704 0.359951 22 8 0 3.411609 -0.345503 -0.523784 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2497828 0.7823571 0.7684010 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 494.1862297217 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 = 494.1715271670 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.59D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r002-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) = -462.045267226 A.U. after 2 cycles NFock= 2 Conv=0.60D-09 -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 0.10959412D+03 **** Warning!!: The largest beta MO coefficient is 0.10465439D+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= 6.75D+01 1.67D+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= 6.60D+00 3.87D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.20D-01 1.28D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-02 1.35D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-04 9.80D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.26D-06 7.92D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-08 8.91D-06. 40 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-10 7.33D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-12 5.89D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.78D-14 9.39D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 7.04D-15 5.51D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.33D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 513 with 69 vectors. Isotropic polarizability for W= 0.000000 88.93 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 -- -19.36416 -19.31236 -19.25959 -10.35385 -10.33681 Alpha occ. eigenvalues -- -10.29190 -10.28720 -10.28282 -10.28107 -1.29833 Alpha occ. eigenvalues -- -1.13733 -0.97792 -0.91244 -0.86191 -0.80062 Alpha occ. eigenvalues -- -0.78177 -0.71064 -0.66723 -0.61329 -0.60428 Alpha occ. eigenvalues -- -0.58435 -0.58111 -0.55802 -0.53760 -0.51853 Alpha occ. eigenvalues -- -0.51328 -0.49672 -0.47831 -0.46918 -0.45235 Alpha occ. eigenvalues -- -0.44660 -0.43830 -0.42764 -0.39858 -0.36877 Alpha occ. eigenvalues -- -0.35956 -0.35475 Alpha virt. eigenvalues -- 0.02467 0.03447 0.03634 0.04115 0.05095 Alpha virt. eigenvalues -- 0.05465 0.05625 0.05916 0.06257 0.07652 Alpha virt. eigenvalues -- 0.07814 0.08087 0.08522 0.10002 0.10697 Alpha virt. eigenvalues -- 0.11036 0.11324 0.11600 0.12393 0.12674 Alpha virt. eigenvalues -- 0.13263 0.13409 0.13758 0.14074 0.14222 Alpha virt. eigenvalues -- 0.14664 0.14772 0.15562 0.15660 0.16654 Alpha virt. eigenvalues -- 0.17025 0.17433 0.17763 0.18623 0.18965 Alpha virt. eigenvalues -- 0.19295 0.19865 0.21034 0.21973 0.22083 Alpha virt. eigenvalues -- 0.22591 0.22859 0.23221 0.23504 0.23899 Alpha virt. eigenvalues -- 0.24413 0.25008 0.25465 0.25639 0.26064 Alpha virt. eigenvalues -- 0.26898 0.27333 0.27450 0.27548 0.27855 Alpha virt. eigenvalues -- 0.29185 0.29758 0.30216 0.30907 0.31049 Alpha virt. eigenvalues -- 0.31632 0.32081 0.32500 0.33691 0.34311 Alpha virt. eigenvalues -- 0.34399 0.34736 0.35274 0.35442 0.36293 Alpha virt. eigenvalues -- 0.36402 0.36647 0.37008 0.37324 0.37676 Alpha virt. eigenvalues -- 0.38584 0.38855 0.39389 0.39611 0.40039 Alpha virt. eigenvalues -- 0.40538 0.40784 0.41320 0.41665 0.41970 Alpha virt. eigenvalues -- 0.42565 0.42736 0.43501 0.43763 0.44216 Alpha virt. eigenvalues -- 0.44579 0.45001 0.45597 0.45905 0.46233 Alpha virt. eigenvalues -- 0.46618 0.47549 0.47843 0.48236 0.48550 Alpha virt. eigenvalues -- 0.49091 0.49569 0.50526 0.51046 0.51779 Alpha virt. eigenvalues -- 0.52443 0.52978 0.53372 0.53693 0.53897 Alpha virt. eigenvalues -- 0.54164 0.54985 0.55434 0.56069 0.56477 Alpha virt. eigenvalues -- 0.57751 0.58020 0.58420 0.59140 0.59312 Alpha virt. eigenvalues -- 0.59516 0.60078 0.61157 0.61658 0.61885 Alpha virt. eigenvalues -- 0.62179 0.62776 0.63846 0.64015 0.64586 Alpha virt. eigenvalues -- 0.65044 0.66277 0.66998 0.67486 0.67735 Alpha virt. eigenvalues -- 0.69187 0.69811 0.69894 0.70946 0.71476 Alpha virt. eigenvalues -- 0.72073 0.73525 0.73756 0.74701 0.75294 Alpha virt. eigenvalues -- 0.75905 0.76053 0.77083 0.77499 0.78512 Alpha virt. eigenvalues -- 0.78672 0.79535 0.79762 0.80436 0.81046 Alpha virt. eigenvalues -- 0.81565 0.82004 0.82560 0.82918 0.83709 Alpha virt. eigenvalues -- 0.84396 0.84449 0.84597 0.86089 0.86562 Alpha virt. eigenvalues -- 0.87462 0.87903 0.88197 0.88578 0.88669 Alpha virt. eigenvalues -- 0.89140 0.89858 0.90871 0.91524 0.92015 Alpha virt. eigenvalues -- 0.92564 0.92941 0.93236 0.94667 0.94964 Alpha virt. eigenvalues -- 0.95750 0.96401 0.97190 0.97959 0.98697 Alpha virt. eigenvalues -- 0.99355 0.99684 0.99911 1.00836 1.01669 Alpha virt. eigenvalues -- 1.01794 1.02024 1.03282 1.04043 1.04471 Alpha virt. eigenvalues -- 1.04838 1.05362 1.06162 1.06597 1.06748 Alpha virt. eigenvalues -- 1.07746 1.07969 1.08781 1.09317 1.10300 Alpha virt. eigenvalues -- 1.10795 1.11862 1.12306 1.13278 1.13906 Alpha virt. eigenvalues -- 1.14409 1.15129 1.15908 1.16612 1.17063 Alpha virt. eigenvalues -- 1.17335 1.17807 1.18832 1.20207 1.21336 Alpha virt. eigenvalues -- 1.21469 1.22268 1.22803 1.23108 1.24185 Alpha virt. eigenvalues -- 1.25242 1.25658 1.26576 1.27433 1.27785 Alpha virt. eigenvalues -- 1.28550 1.29885 1.30185 1.30375 1.32001 Alpha virt. eigenvalues -- 1.32424 1.33601 1.34382 1.35628 1.36607 Alpha virt. eigenvalues -- 1.36866 1.37232 1.38038 1.38318 1.38834 Alpha virt. eigenvalues -- 1.39685 1.40070 1.40311 1.40869 1.42113 Alpha virt. eigenvalues -- 1.42821 1.43200 1.43861 1.44809 1.45471 Alpha virt. eigenvalues -- 1.46412 1.46890 1.47608 1.48878 1.50097 Alpha virt. eigenvalues -- 1.50771 1.51407 1.52109 1.53687 1.54050 Alpha virt. eigenvalues -- 1.54290 1.54767 1.55551 1.55678 1.57090 Alpha virt. eigenvalues -- 1.58038 1.58197 1.58680 1.60144 1.60441 Alpha virt. eigenvalues -- 1.60762 1.61032 1.61457 1.62347 1.63145 Alpha virt. eigenvalues -- 1.63766 1.64362 1.65724 1.66128 1.67150 Alpha virt. eigenvalues -- 1.67891 1.68688 1.69292 1.69907 1.69999 Alpha virt. eigenvalues -- 1.70478 1.70917 1.71645 1.72261 1.72495 Alpha virt. eigenvalues -- 1.74619 1.75086 1.76468 1.76525 1.77297 Alpha virt. eigenvalues -- 1.78447 1.79021 1.80252 1.80731 1.81418 Alpha virt. eigenvalues -- 1.81764 1.82018 1.82792 1.83124 1.84265 Alpha virt. eigenvalues -- 1.86253 1.87123 1.87217 1.88124 1.88657 Alpha virt. eigenvalues -- 1.90108 1.91756 1.92221 1.92870 1.93527 Alpha virt. eigenvalues -- 1.94145 1.95085 1.96874 1.97598 1.97808 Alpha virt. eigenvalues -- 1.98803 2.00614 2.01100 2.01558 2.02430 Alpha virt. eigenvalues -- 2.03397 2.04294 2.04938 2.06012 2.06696 Alpha virt. eigenvalues -- 2.07780 2.08307 2.08528 2.08998 2.09804 Alpha virt. eigenvalues -- 2.11133 2.11680 2.12230 2.14203 2.14792 Alpha virt. eigenvalues -- 2.15795 2.17214 2.18168 2.18564 2.19430 Alpha virt. eigenvalues -- 2.20241 2.20809 2.22814 2.23422 2.24211 Alpha virt. eigenvalues -- 2.24645 2.25321 2.25866 2.27149 2.28480 Alpha virt. eigenvalues -- 2.29261 2.30317 2.32025 2.33730 2.34057 Alpha virt. eigenvalues -- 2.35314 2.35881 2.36880 2.39234 2.39808 Alpha virt. eigenvalues -- 2.41059 2.41121 2.43392 2.45446 2.47091 Alpha virt. eigenvalues -- 2.47228 2.48853 2.49672 2.51449 2.52251 Alpha virt. eigenvalues -- 2.54859 2.55329 2.56998 2.58422 2.59860 Alpha virt. eigenvalues -- 2.62016 2.63322 2.64445 2.68158 2.69303 Alpha virt. eigenvalues -- 2.71106 2.72550 2.76317 2.77958 2.78835 Alpha virt. eigenvalues -- 2.80662 2.82699 2.83425 2.86360 2.88043 Alpha virt. eigenvalues -- 2.90434 2.92693 2.94631 2.95262 2.97014 Alpha virt. eigenvalues -- 2.98231 3.01401 3.01991 3.05458 3.07923 Alpha virt. eigenvalues -- 3.08430 3.09908 3.12929 3.14536 3.18284 Alpha virt. eigenvalues -- 3.21023 3.22799 3.26412 3.26882 3.30294 Alpha virt. eigenvalues -- 3.32491 3.33717 3.34191 3.35097 3.35135 Alpha virt. eigenvalues -- 3.36240 3.37657 3.39666 3.41334 3.43485 Alpha virt. eigenvalues -- 3.44171 3.46351 3.46845 3.48047 3.49561 Alpha virt. eigenvalues -- 3.50600 3.51568 3.52469 3.53640 3.54242 Alpha virt. eigenvalues -- 3.54902 3.55595 3.56448 3.57443 3.57664 Alpha virt. eigenvalues -- 3.59163 3.60837 3.62533 3.63823 3.64751 Alpha virt. eigenvalues -- 3.65440 3.66121 3.66845 3.68507 3.70428 Alpha virt. eigenvalues -- 3.71145 3.71672 3.73354 3.73705 3.74673 Alpha virt. eigenvalues -- 3.75970 3.76501 3.77689 3.78795 3.78986 Alpha virt. eigenvalues -- 3.81562 3.82034 3.83384 3.84382 3.84845 Alpha virt. eigenvalues -- 3.86238 3.87498 3.89321 3.90186 3.90498 Alpha virt. eigenvalues -- 3.91885 3.93311 3.94950 3.96143 3.97295 Alpha virt. eigenvalues -- 3.98510 3.99652 4.00967 4.02899 4.03243 Alpha virt. eigenvalues -- 4.05103 4.05930 4.06724 4.08167 4.08703 Alpha virt. eigenvalues -- 4.11069 4.11612 4.12410 4.13417 4.14638 Alpha virt. eigenvalues -- 4.15290 4.15636 4.17998 4.19007 4.19765 Alpha virt. eigenvalues -- 4.20457 4.22691 4.23869 4.25465 4.26972 Alpha virt. eigenvalues -- 4.27395 4.29911 4.30872 4.32460 4.34152 Alpha virt. eigenvalues -- 4.35811 4.36055 4.37174 4.40278 4.41405 Alpha virt. eigenvalues -- 4.42714 4.44564 4.45637 4.45896 4.47739 Alpha virt. eigenvalues -- 4.48713 4.49503 4.51909 4.53079 4.54981 Alpha virt. eigenvalues -- 4.56222 4.56823 4.57546 4.58614 4.59663 Alpha virt. eigenvalues -- 4.62566 4.63037 4.64826 4.65499 4.66113 Alpha virt. eigenvalues -- 4.67067 4.68522 4.70116 4.71870 4.73549 Alpha virt. eigenvalues -- 4.74460 4.76062 4.77551 4.78427 4.80222 Alpha virt. eigenvalues -- 4.81667 4.84611 4.85055 4.86585 4.88081 Alpha virt. eigenvalues -- 4.89505 4.90811 4.91778 4.93839 4.95062 Alpha virt. eigenvalues -- 4.97254 4.99061 4.99797 5.02447 5.03867 Alpha virt. eigenvalues -- 5.05184 5.05827 5.07503 5.08556 5.10224 Alpha virt. eigenvalues -- 5.12073 5.14145 5.14829 5.15471 5.16367 Alpha virt. eigenvalues -- 5.20054 5.20300 5.22283 5.23083 5.24648 Alpha virt. eigenvalues -- 5.25560 5.26008 5.27047 5.28159 5.29993 Alpha virt. eigenvalues -- 5.31021 5.32310 5.34521 5.36804 5.37704 Alpha virt. eigenvalues -- 5.38814 5.40604 5.42843 5.43382 5.45461 Alpha virt. eigenvalues -- 5.48095 5.48967 5.50128 5.52449 5.54010 Alpha virt. eigenvalues -- 5.57227 5.60325 5.61305 5.63016 5.65871 Alpha virt. eigenvalues -- 5.67598 5.70307 5.72976 5.77444 5.78655 Alpha virt. eigenvalues -- 5.80135 5.83318 5.86140 5.89176 5.90622 Alpha virt. eigenvalues -- 5.91318 5.94250 5.96090 5.97101 6.01297 Alpha virt. eigenvalues -- 6.04689 6.05562 6.06256 6.07429 6.09165 Alpha virt. eigenvalues -- 6.12155 6.17187 6.18585 6.22359 6.26375 Alpha virt. eigenvalues -- 6.28742 6.34819 6.41701 6.44668 6.47213 Alpha virt. eigenvalues -- 6.51299 6.56013 6.59724 6.60084 6.60886 Alpha virt. eigenvalues -- 6.64401 6.65898 6.66639 6.69375 6.70486 Alpha virt. eigenvalues -- 6.73794 6.74415 6.76597 6.78334 6.79520 Alpha virt. eigenvalues -- 6.80834 6.89184 6.94445 6.98248 7.05501 Alpha virt. eigenvalues -- 7.09316 7.12859 7.17527 7.21117 7.26135 Alpha virt. eigenvalues -- 7.27124 7.28093 7.34219 7.41503 7.46697 Alpha virt. eigenvalues -- 7.54384 7.65822 7.76593 7.93643 7.97180 Alpha virt. eigenvalues -- 8.25685 8.33738 13.24587 14.82708 16.62311 Alpha virt. eigenvalues -- 17.39340 17.60062 17.80171 18.27260 18.36986 Alpha virt. eigenvalues -- 19.36681 Beta occ. eigenvalues -- -19.35521 -19.29566 -19.25959 -10.35384 -10.33716 Beta occ. eigenvalues -- -10.29161 -10.28720 -10.28282 -10.28107 -1.26991 Beta occ. eigenvalues -- -1.13732 -0.94987 -0.90879 -0.85517 -0.80059 Beta occ. eigenvalues -- -0.77649 -0.70541 -0.66466 -0.60201 -0.59371 Beta occ. eigenvalues -- -0.57516 -0.56357 -0.54602 -0.53434 -0.51490 Beta occ. eigenvalues -- -0.50006 -0.48671 -0.47024 -0.46420 -0.45113 Beta occ. eigenvalues -- -0.44570 -0.42742 -0.42086 -0.39812 -0.36846 Beta occ. eigenvalues -- -0.34030 Beta virt. eigenvalues -- -0.02362 0.02477 0.03484 0.03656 0.04157 Beta virt. eigenvalues -- 0.05163 0.05489 0.05651 0.05938 0.06289 Beta virt. eigenvalues -- 0.07700 0.07841 0.08100 0.08559 0.10050 Beta virt. eigenvalues -- 0.10783 0.11070 0.11330 0.11627 0.12411 Beta virt. eigenvalues -- 0.12692 0.13352 0.13440 0.13858 0.14086 Beta virt. eigenvalues -- 0.14240 0.14688 0.14843 0.15608 0.15776 Beta virt. eigenvalues -- 0.16723 0.17258 0.17613 0.17822 0.18698 Beta virt. eigenvalues -- 0.19003 0.19310 0.20052 0.21083 0.22056 Beta virt. eigenvalues -- 0.22177 0.22671 0.22974 0.23277 0.23541 Beta virt. eigenvalues -- 0.23974 0.24611 0.25144 0.25549 0.26100 Beta virt. eigenvalues -- 0.26269 0.26996 0.27437 0.27605 0.27664 Beta virt. eigenvalues -- 0.28229 0.29247 0.29766 0.30349 0.30962 Beta virt. eigenvalues -- 0.31090 0.31708 0.32212 0.32655 0.33736 Beta virt. eigenvalues -- 0.34365 0.34428 0.34761 0.35337 0.35481 Beta virt. eigenvalues -- 0.36319 0.36433 0.36713 0.37034 0.37347 Beta virt. eigenvalues -- 0.37700 0.38595 0.38886 0.39435 0.39632 Beta virt. eigenvalues -- 0.40075 0.40556 0.40808 0.41363 0.41703 Beta virt. eigenvalues -- 0.41986 0.42607 0.42748 0.43517 0.43808 Beta virt. eigenvalues -- 0.44274 0.44628 0.45066 0.45610 0.45909 Beta virt. eigenvalues -- 0.46272 0.46650 0.47574 0.47896 0.48267 Beta virt. eigenvalues -- 0.48570 0.49117 0.49653 0.50535 0.51078 Beta virt. eigenvalues -- 0.51823 0.52465 0.52997 0.53399 0.53730 Beta virt. eigenvalues -- 0.53958 0.54193 0.55041 0.55457 0.56081 Beta virt. eigenvalues -- 0.56545 0.57804 0.58040 0.58463 0.59181 Beta virt. eigenvalues -- 0.59340 0.59547 0.60105 0.61211 0.61758 Beta virt. eigenvalues -- 0.61955 0.62220 0.62813 0.63959 0.64066 Beta virt. eigenvalues -- 0.64621 0.65062 0.66330 0.67029 0.67535 Beta virt. eigenvalues -- 0.67795 0.69225 0.69848 0.69976 0.71123 Beta virt. eigenvalues -- 0.71525 0.72153 0.73601 0.73904 0.74831 Beta virt. eigenvalues -- 0.75351 0.75927 0.76098 0.77134 0.77587 Beta virt. eigenvalues -- 0.78580 0.78717 0.79547 0.80042 0.80577 Beta virt. eigenvalues -- 0.81202 0.81661 0.82041 0.82583 0.83052 Beta virt. eigenvalues -- 0.83751 0.84471 0.84511 0.84685 0.86131 Beta virt. eigenvalues -- 0.86623 0.87508 0.88019 0.88279 0.88607 Beta virt. eigenvalues -- 0.88728 0.89178 0.89967 0.90958 0.91610 Beta virt. eigenvalues -- 0.92142 0.92616 0.93011 0.93318 0.94735 Beta virt. eigenvalues -- 0.95038 0.95763 0.96489 0.97242 0.98014 Beta virt. eigenvalues -- 0.98818 0.99394 0.99800 0.99921 1.01070 Beta virt. eigenvalues -- 1.01785 1.01887 1.02136 1.03325 1.04063 Beta virt. eigenvalues -- 1.04536 1.04904 1.05467 1.06267 1.06665 Beta virt. eigenvalues -- 1.06790 1.07838 1.08224 1.08826 1.09361 Beta virt. eigenvalues -- 1.10364 1.10906 1.11898 1.12415 1.13309 Beta virt. eigenvalues -- 1.13971 1.14491 1.15158 1.15926 1.16638 Beta virt. eigenvalues -- 1.17168 1.17391 1.17921 1.18878 1.20223 Beta virt. eigenvalues -- 1.21367 1.21516 1.22369 1.22817 1.23125 Beta virt. eigenvalues -- 1.24219 1.25254 1.25682 1.26626 1.27480 Beta virt. eigenvalues -- 1.27828 1.28584 1.29903 1.30196 1.30453 Beta virt. eigenvalues -- 1.32038 1.32472 1.33761 1.34443 1.35650 Beta virt. eigenvalues -- 1.36642 1.36915 1.37707 1.38126 1.38382 Beta virt. eigenvalues -- 1.38865 1.39726 1.40096 1.40416 1.40959 Beta virt. eigenvalues -- 1.42190 1.42851 1.43246 1.43937 1.44865 Beta virt. eigenvalues -- 1.45545 1.46463 1.46918 1.47738 1.48926 Beta virt. eigenvalues -- 1.50109 1.50876 1.51424 1.52200 1.53773 Beta virt. eigenvalues -- 1.54064 1.54353 1.54819 1.55597 1.55730 Beta virt. eigenvalues -- 1.57117 1.58079 1.58272 1.58712 1.60205 Beta virt. eigenvalues -- 1.60511 1.60806 1.61074 1.61500 1.62410 Beta virt. eigenvalues -- 1.63179 1.63799 1.64418 1.65760 1.66170 Beta virt. eigenvalues -- 1.67277 1.67919 1.68737 1.69348 1.69982 Beta virt. eigenvalues -- 1.70049 1.70505 1.71041 1.71728 1.72396 Beta virt. eigenvalues -- 1.72590 1.74719 1.75116 1.76511 1.76636 Beta virt. eigenvalues -- 1.77316 1.78504 1.79058 1.80313 1.80846 Beta virt. eigenvalues -- 1.81473 1.81814 1.82072 1.82896 1.83241 Beta virt. eigenvalues -- 1.84326 1.86310 1.87176 1.87282 1.88187 Beta virt. eigenvalues -- 1.88793 1.90160 1.91829 1.92253 1.92948 Beta virt. eigenvalues -- 1.93834 1.94398 1.95205 1.96908 1.97791 Beta virt. eigenvalues -- 1.98138 1.99056 2.00669 2.01127 2.01917 Beta virt. eigenvalues -- 2.02576 2.03449 2.04476 2.05135 2.06321 Beta virt. eigenvalues -- 2.06762 2.07973 2.08543 2.08678 2.09120 Beta virt. eigenvalues -- 2.09944 2.11244 2.12077 2.12799 2.14391 Beta virt. eigenvalues -- 2.15121 2.15988 2.17475 2.18711 2.18955 Beta virt. eigenvalues -- 2.19584 2.20412 2.21080 2.23170 2.23746 Beta virt. eigenvalues -- 2.24378 2.25067 2.25637 2.26143 2.27664 Beta virt. eigenvalues -- 2.28742 2.29444 2.30586 2.32230 2.33871 Beta virt. eigenvalues -- 2.34636 2.35588 2.36011 2.37210 2.39595 Beta virt. eigenvalues -- 2.40023 2.41251 2.41434 2.43636 2.45733 Beta virt. eigenvalues -- 2.47320 2.47520 2.49002 2.49714 2.51674 Beta virt. eigenvalues -- 2.52563 2.55117 2.55478 2.57234 2.58804 Beta virt. eigenvalues -- 2.59983 2.62368 2.63626 2.64590 2.68392 Beta virt. eigenvalues -- 2.69561 2.71581 2.72760 2.76515 2.78079 Beta virt. eigenvalues -- 2.79094 2.80810 2.82845 2.83556 2.86788 Beta virt. eigenvalues -- 2.88112 2.90997 2.92935 2.95012 2.95670 Beta virt. eigenvalues -- 2.97134 2.98410 3.01538 3.02458 3.05619 Beta virt. eigenvalues -- 3.07970 3.08497 3.09971 3.13410 3.14724 Beta virt. eigenvalues -- 3.18520 3.21153 3.23696 3.26538 3.27080 Beta virt. eigenvalues -- 3.30358 3.32721 3.33915 3.34309 3.35145 Beta virt. eigenvalues -- 3.35293 3.36389 3.37758 3.39767 3.41396 Beta virt. eigenvalues -- 3.43615 3.44252 3.46554 3.47008 3.48155 Beta virt. eigenvalues -- 3.49701 3.50668 3.51702 3.52503 3.53722 Beta virt. eigenvalues -- 3.54293 3.55046 3.55755 3.56465 3.57478 Beta virt. eigenvalues -- 3.57675 3.59219 3.60892 3.62594 3.63880 Beta virt. eigenvalues -- 3.64777 3.65502 3.66151 3.66896 3.68540 Beta virt. eigenvalues -- 3.70451 3.71195 3.71703 3.73408 3.73755 Beta virt. eigenvalues -- 3.74706 3.76000 3.76531 3.77728 3.78829 Beta virt. eigenvalues -- 3.79040 3.81578 3.82064 3.83450 3.84439 Beta virt. eigenvalues -- 3.84907 3.86279 3.87521 3.89386 3.90227 Beta virt. eigenvalues -- 3.90545 3.91916 3.93360 3.95009 3.96217 Beta virt. eigenvalues -- 3.97366 3.98577 3.99671 4.00989 4.02929 Beta virt. eigenvalues -- 4.03297 4.05155 4.06054 4.06845 4.08259 Beta virt. eigenvalues -- 4.08836 4.11134 4.11677 4.12604 4.13726 Beta virt. eigenvalues -- 4.14711 4.15339 4.15693 4.18110 4.19063 Beta virt. eigenvalues -- 4.20150 4.20593 4.22733 4.24095 4.25688 Beta virt. eigenvalues -- 4.27059 4.27728 4.29958 4.31024 4.32689 Beta virt. eigenvalues -- 4.34216 4.35878 4.36612 4.37968 4.40562 Beta virt. eigenvalues -- 4.41870 4.42854 4.45006 4.45737 4.46060 Beta virt. eigenvalues -- 4.48044 4.48898 4.49904 4.52124 4.53151 Beta virt. eigenvalues -- 4.55099 4.56464 4.57171 4.57592 4.59003 Beta virt. eigenvalues -- 4.59686 4.62682 4.63103 4.65022 4.65547 Beta virt. eigenvalues -- 4.66254 4.67139 4.68980 4.70293 4.72189 Beta virt. eigenvalues -- 4.73883 4.74555 4.76261 4.77663 4.78532 Beta virt. eigenvalues -- 4.80609 4.81815 4.84661 4.85432 4.86678 Beta virt. eigenvalues -- 4.88165 4.89625 4.90930 4.91893 4.94155 Beta virt. eigenvalues -- 4.95095 4.97356 4.99130 4.99924 5.02504 Beta virt. eigenvalues -- 5.03943 5.05238 5.05852 5.07542 5.08732 Beta virt. eigenvalues -- 5.10256 5.12096 5.14180 5.14860 5.15527 Beta virt. eigenvalues -- 5.16442 5.20106 5.20325 5.22346 5.23135 Beta virt. eigenvalues -- 5.24717 5.25615 5.26049 5.27068 5.28251 Beta virt. eigenvalues -- 5.30018 5.31060 5.32331 5.34581 5.36854 Beta virt. eigenvalues -- 5.37735 5.38832 5.40637 5.42896 5.43418 Beta virt. eigenvalues -- 5.45485 5.48120 5.48992 5.50183 5.52478 Beta virt. eigenvalues -- 5.54030 5.57264 5.60346 5.61319 5.63223 Beta virt. eigenvalues -- 5.66250 5.67658 5.70410 5.73099 5.77657 Beta virt. eigenvalues -- 5.78870 5.80188 5.83414 5.86626 5.89214 Beta virt. eigenvalues -- 5.90808 5.93098 5.94917 5.96260 5.97415 Beta virt. eigenvalues -- 6.01338 6.05002 6.05676 6.06649 6.07988 Beta virt. eigenvalues -- 6.09390 6.12211 6.18217 6.19717 6.24729 Beta virt. eigenvalues -- 6.30130 6.31201 6.35283 6.42007 6.46596 Beta virt. eigenvalues -- 6.49132 6.52646 6.56302 6.59857 6.60700 Beta virt. eigenvalues -- 6.62789 6.64522 6.66648 6.67348 6.70197 Beta virt. eigenvalues -- 6.71918 6.74170 6.74597 6.78380 6.80899 Beta virt. eigenvalues -- 6.82861 6.84242 6.90674 6.98184 7.01227 Beta virt. eigenvalues -- 7.05560 7.09362 7.16705 7.19400 7.21632 Beta virt. eigenvalues -- 7.26888 7.28150 7.30021 7.35576 7.42711 Beta virt. eigenvalues -- 7.48639 7.54393 7.65836 7.77614 7.94685 Beta virt. eigenvalues -- 7.97437 8.26708 8.33760 13.27487 14.84112 Beta virt. eigenvalues -- 16.62318 17.39344 17.60067 17.80173 18.27263 Beta virt. eigenvalues -- 18.36991 19.36682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402662 0.473636 0.008487 -0.015303 -0.041439 -0.026018 2 C 0.473636 6.755047 0.444155 0.383785 -0.361748 0.037651 3 H 0.008487 0.444155 0.342302 0.004820 -0.021591 -0.011941 4 H -0.015303 0.383785 0.004820 0.377731 -0.018656 0.008555 5 C -0.041439 -0.361748 -0.021591 -0.018656 5.726883 -0.508759 6 C -0.026018 0.037651 -0.011941 0.008555 -0.508759 6.669188 7 H -0.009400 0.032396 0.001619 0.003384 -0.216323 0.478921 8 H -0.032050 -0.128860 -0.012121 0.002112 -0.061164 0.363068 9 C 0.002260 -0.022341 0.004598 -0.000280 0.173227 -0.305026 10 H -0.001357 0.003484 0.001426 -0.000599 -0.078020 -0.001027 11 H 0.001298 0.002253 0.000502 -0.000069 0.040363 -0.124944 12 C 0.002677 -0.002200 0.000682 -0.000694 -0.006293 0.138223 13 H -0.000160 -0.001683 -0.000124 -0.000011 -0.006356 0.031983 14 H -0.001228 -0.008126 -0.000213 0.000173 0.000046 -0.030851 15 C -0.006855 -0.096567 -0.019493 -0.015956 -0.203645 -0.042990 16 H -0.001261 -0.045192 -0.010416 0.000440 0.022994 -0.010262 17 H 0.001054 0.017834 0.002001 -0.001327 -0.088830 -0.044608 18 H -0.001448 -0.024852 -0.002039 -0.007809 -0.033316 -0.002061 19 O 0.011315 0.054120 -0.000476 -0.005258 -0.503060 0.066495 20 H 0.005216 -0.007245 -0.001436 -0.000945 0.023457 -0.022790 21 O 0.000174 0.011373 0.000427 0.000349 0.022320 -0.016079 22 O 0.000294 0.001131 0.000128 0.000001 -0.009773 0.027214 7 8 9 10 11 12 1 H -0.009400 -0.032050 0.002260 -0.001357 0.001298 0.002677 2 C 0.032396 -0.128860 -0.022341 0.003484 0.002253 -0.002200 3 H 0.001619 -0.012121 0.004598 0.001426 0.000502 0.000682 4 H 0.003384 0.002112 -0.000280 -0.000599 -0.000069 -0.000694 5 C -0.216323 -0.061164 0.173227 -0.078020 0.040363 -0.006293 6 C 0.478921 0.363068 -0.305026 -0.001027 -0.124944 0.138223 7 H 0.687947 -0.081339 -0.100039 0.049581 -0.062982 -0.015992 8 H -0.081339 0.585324 -0.051694 -0.012060 -0.002363 0.011580 9 C -0.100039 -0.051694 6.126781 0.372493 0.485143 -0.131332 10 H 0.049581 -0.012060 0.372493 0.535572 -0.118584 -0.060027 11 H -0.062982 -0.002363 0.485143 -0.118584 0.641023 -0.018724 12 C -0.015992 0.011580 -0.131332 -0.060027 -0.018724 5.894521 13 H -0.004547 0.012499 -0.038822 -0.002086 -0.035137 0.395267 14 H 0.001459 0.015993 0.005790 -0.006351 0.015245 0.268057 15 C -0.026252 0.037126 -0.038336 0.002937 0.001872 -0.016360 16 H -0.017953 0.010157 0.006455 -0.014449 0.000920 0.002073 17 H 0.006285 -0.004492 -0.009232 0.004049 -0.002179 -0.004825 18 H -0.002267 0.001952 0.000628 0.000188 0.000799 0.002208 19 O 0.015172 0.004083 0.017510 0.025657 -0.003148 -0.053759 20 H 0.001428 -0.000577 0.002318 0.003187 -0.000478 -0.001053 21 O 0.006969 -0.070864 0.044636 0.002293 0.010625 -0.075180 22 O 0.012729 -0.009992 0.008767 0.022687 -0.058943 -0.058656 13 14 15 16 17 18 1 H -0.000160 -0.001228 -0.006855 -0.001261 0.001054 -0.001448 2 C -0.001683 -0.008126 -0.096567 -0.045192 0.017834 -0.024852 3 H -0.000124 -0.000213 -0.019493 -0.010416 0.002001 -0.002039 4 H -0.000011 0.000173 -0.015956 0.000440 -0.001327 -0.007809 5 C -0.006356 0.000046 -0.203645 0.022994 -0.088830 -0.033316 6 C 0.031983 -0.030851 -0.042990 -0.010262 -0.044608 -0.002061 7 H -0.004547 0.001459 -0.026252 -0.017953 0.006285 -0.002267 8 H 0.012499 0.015993 0.037126 0.010157 -0.004492 0.001952 9 C -0.038822 0.005790 -0.038336 0.006455 -0.009232 0.000628 10 H -0.002086 -0.006351 0.002937 -0.014449 0.004049 0.000188 11 H -0.035137 0.015245 0.001872 0.000920 -0.002179 0.000799 12 C 0.395267 0.268057 -0.016360 0.002073 -0.004825 0.002208 13 H 0.453426 -0.053792 0.000627 0.000439 0.000170 -0.000157 14 H -0.053792 0.393664 -0.000366 0.000355 -0.000282 0.000493 15 C 0.000627 -0.000366 6.439987 0.425205 0.416004 0.435446 16 H 0.000439 0.000355 0.425205 0.368226 -0.028935 0.020765 17 H 0.000170 -0.000282 0.416004 -0.028935 0.428199 -0.003913 18 H -0.000157 0.000493 0.435446 0.020765 -0.003913 0.345572 19 O -0.000777 -0.012374 0.090008 -0.005003 0.032126 -0.002743 20 H -0.000652 -0.003114 0.001363 -0.003945 0.009741 -0.000984 21 O -0.071815 0.067600 -0.002351 -0.000656 0.000408 -0.000265 22 O 0.015698 -0.005462 -0.001065 -0.000041 0.000037 -0.000134 19 20 21 22 1 H 0.011315 0.005216 0.000174 0.000294 2 C 0.054120 -0.007245 0.011373 0.001131 3 H -0.000476 -0.001436 0.000427 0.000128 4 H -0.005258 -0.000945 0.000349 0.000001 5 C -0.503060 0.023457 0.022320 -0.009773 6 C 0.066495 -0.022790 -0.016079 0.027214 7 H 0.015172 0.001428 0.006969 0.012729 8 H 0.004083 -0.000577 -0.070864 -0.009992 9 C 0.017510 0.002318 0.044636 0.008767 10 H 0.025657 0.003187 0.002293 0.022687 11 H -0.003148 -0.000478 0.010625 -0.058943 12 C -0.053759 -0.001053 -0.075180 -0.058656 13 H -0.000777 -0.000652 -0.071815 0.015698 14 H -0.012374 -0.003114 0.067600 -0.005462 15 C 0.090008 0.001363 -0.002351 -0.001065 16 H -0.005003 -0.003945 -0.000656 -0.000041 17 H 0.032126 0.009741 0.000408 0.000037 18 H -0.002743 -0.000984 -0.000265 -0.000134 19 O 8.777251 0.200622 -0.004170 0.000228 20 H 0.200622 0.712755 0.000573 0.000008 21 O -0.004170 0.000573 8.542369 -0.288643 22 O 0.000228 0.000008 -0.288643 8.723214 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000329 -0.000965 0.000188 -0.000618 -0.002103 0.001038 2 C -0.000965 -0.008644 -0.000908 -0.000526 -0.003860 0.004928 3 H 0.000188 -0.000908 0.000262 -0.000519 -0.001376 0.001025 4 H -0.000618 -0.000526 -0.000519 0.002350 0.000782 -0.001291 5 C -0.002103 -0.003860 -0.001376 0.000782 0.097991 -0.026594 6 C 0.001038 0.004928 0.001025 -0.001291 -0.026594 0.017541 7 H 0.000751 0.004055 0.000783 -0.000491 -0.036800 0.003599 8 H 0.001405 0.006827 0.000563 -0.000112 -0.011656 -0.001443 9 C -0.000700 -0.006978 -0.000609 0.000551 0.022000 -0.009826 10 H 0.000250 0.003337 0.000174 0.000011 -0.027458 -0.001831 11 H -0.000352 -0.003753 -0.000243 -0.000003 0.019511 0.005205 12 C 0.000287 0.001099 0.000166 -0.000118 -0.006749 0.001284 13 H 0.000094 0.000680 0.000038 0.000012 0.000938 -0.002796 14 H 0.000191 0.000849 0.000058 0.000001 -0.000972 0.001095 15 C 0.000035 0.003308 0.000294 0.000191 -0.004214 0.001073 16 H 0.000018 0.000603 -0.000025 0.000297 0.002638 -0.001220 17 H 0.000001 -0.000295 -0.000019 -0.000068 -0.003709 0.001218 18 H 0.000011 0.000503 0.000143 -0.000180 -0.001643 0.000867 19 O 0.000435 0.001922 0.000090 -0.000237 -0.019105 0.003367 20 H 0.000042 -0.000665 -0.000005 -0.000090 0.000668 0.000086 21 O -0.000510 -0.002952 -0.000166 0.000001 0.011187 -0.000005 22 O 0.000052 0.000700 0.000038 0.000008 -0.005730 0.006047 7 8 9 10 11 12 1 H 0.000751 0.001405 -0.000700 0.000250 -0.000352 0.000287 2 C 0.004055 0.006827 -0.006978 0.003337 -0.003753 0.001099 3 H 0.000783 0.000563 -0.000609 0.000174 -0.000243 0.000166 4 H -0.000491 -0.000112 0.000551 0.000011 -0.000003 -0.000118 5 C -0.036800 -0.011656 0.022000 -0.027458 0.019511 -0.006749 6 C 0.003599 -0.001443 -0.009826 -0.001831 0.005205 0.001284 7 H 0.028771 0.004218 -0.007549 0.012759 -0.013721 0.003047 8 H 0.004218 -0.012584 0.008891 0.001096 0.002131 -0.000002 9 C -0.007549 0.008891 0.048234 -0.018044 -0.007173 -0.003357 10 H 0.012759 0.001096 -0.018044 0.050763 -0.029025 0.004092 11 H -0.013721 0.002131 -0.007173 -0.029025 0.024633 -0.004388 12 C 0.003047 -0.000002 -0.003357 0.004092 -0.004388 -0.029062 13 H 0.000211 -0.001961 0.002974 -0.003448 0.006680 0.009868 14 H 0.000612 -0.000804 0.001808 -0.001130 -0.001643 0.003476 15 C 0.000476 -0.001167 0.000352 0.002236 -0.000127 -0.000646 16 H -0.001546 -0.000478 0.002498 -0.001169 0.000669 -0.000429 17 H 0.000926 0.000444 -0.001315 0.000413 -0.000718 0.000139 18 H 0.000259 -0.000138 -0.000214 0.000280 0.000092 0.000055 19 O 0.003272 0.001467 -0.003002 0.006998 -0.002978 -0.000416 20 H -0.000190 0.000144 0.000146 -0.000532 0.000193 0.000289 21 O -0.005885 0.003499 -0.010005 -0.006190 0.009741 -0.002192 22 O 0.003143 0.001870 0.002811 0.003002 -0.010495 0.005689 13 14 15 16 17 18 1 H 0.000094 0.000191 0.000035 0.000018 0.000001 0.000011 2 C 0.000680 0.000849 0.003308 0.000603 -0.000295 0.000503 3 H 0.000038 0.000058 0.000294 -0.000025 -0.000019 0.000143 4 H 0.000012 0.000001 0.000191 0.000297 -0.000068 -0.000180 5 C 0.000938 -0.000972 -0.004214 0.002638 -0.003709 -0.001643 6 C -0.002796 0.001095 0.001073 -0.001220 0.001218 0.000867 7 H 0.000211 0.000612 0.000476 -0.001546 0.000926 0.000259 8 H -0.001961 -0.000804 -0.001167 -0.000478 0.000444 -0.000138 9 C 0.002974 0.001808 0.000352 0.002498 -0.001315 -0.000214 10 H -0.003448 -0.001130 0.002236 -0.001169 0.000413 0.000280 11 H 0.006680 -0.001643 -0.000127 0.000669 -0.000718 0.000092 12 C 0.009868 0.003476 -0.000646 -0.000429 0.000139 0.000055 13 H -0.001971 -0.002496 -0.000369 -0.000102 0.000059 -0.000014 14 H -0.002496 0.001830 -0.000564 -0.000091 0.000170 -0.000016 15 C -0.000369 -0.000564 -0.001900 -0.001315 0.001433 -0.000636 16 H -0.000102 -0.000091 -0.001315 0.000617 0.000149 -0.000649 17 H 0.000059 0.000170 0.001433 0.000149 0.000369 -0.000003 18 H -0.000014 -0.000016 -0.000636 -0.000649 -0.000003 0.000982 19 O 0.000165 -0.001136 0.001072 -0.000417 0.000712 0.000155 20 H 0.000008 0.000224 0.000293 0.000091 -0.000172 0.000161 21 O -0.006760 0.000992 0.000331 0.000110 -0.000090 0.000056 22 O -0.003389 0.001663 0.000270 0.000023 0.000076 -0.000010 19 20 21 22 1 H 0.000435 0.000042 -0.000510 0.000052 2 C 0.001922 -0.000665 -0.002952 0.000700 3 H 0.000090 -0.000005 -0.000166 0.000038 4 H -0.000237 -0.000090 0.000001 0.000008 5 C -0.019105 0.000668 0.011187 -0.005730 6 C 0.003367 0.000086 -0.000005 0.006047 7 H 0.003272 -0.000190 -0.005885 0.003143 8 H 0.001467 0.000144 0.003499 0.001870 9 C -0.003002 0.000146 -0.010005 0.002811 10 H 0.006998 -0.000532 -0.006190 0.003002 11 H -0.002978 0.000193 0.009741 -0.010495 12 C -0.000416 0.000289 -0.002192 0.005689 13 H 0.000165 0.000008 -0.006760 -0.003389 14 H -0.001136 0.000224 0.000992 0.001663 15 C 0.001072 0.000293 0.000331 0.000270 16 H -0.000417 0.000091 0.000110 0.000023 17 H 0.000712 -0.000172 -0.000090 0.000076 18 H 0.000155 0.000161 0.000056 -0.000010 19 O 0.007767 -0.000492 -0.000982 0.000394 20 H -0.000492 -0.000039 -0.000040 -0.000041 21 O -0.000982 -0.000040 0.465075 -0.162549 22 O 0.000394 -0.000041 -0.162549 0.858108 Mulliken charges and spin densities: 1 2 1 H 0.227446 -0.000122 2 C -1.518052 -0.000735 3 H 0.268701 -0.000049 4 H 0.285554 -0.000049 5 C 2.149684 0.003744 6 C -0.673942 0.003366 7 H 0.239204 0.000699 8 H 0.423682 0.002209 9 C -0.553505 0.021493 10 H 0.271006 -0.003416 11 H 0.227509 -0.005763 12 C -0.270193 -0.017867 13 H 0.306012 -0.001578 14 H 0.353286 0.004118 15 C -1.380338 0.000423 16 H 0.280082 0.000272 17 H 0.270714 -0.000281 18 H 0.273938 0.000062 19 O -0.703819 -0.000949 20 H 0.082550 0.000078 21 O -0.180093 0.292666 22 O -0.379428 0.701680 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.736350 -0.000955 5 C 2.149684 0.003744 6 C -0.011056 0.006273 9 C -0.054990 0.012314 12 C 0.389105 -0.015328 15 C -0.555603 0.000476 19 O -0.621269 -0.000871 21 O -0.180093 0.292666 22 O -0.379428 0.701680 APT charges: 1 1 H -0.003098 2 C -0.013248 3 H -0.000447 4 H -0.027576 5 C 0.503671 6 C 0.038867 7 H -0.023127 8 H -0.008640 9 C 0.043797 10 H -0.004833 11 H -0.012187 12 C 0.361329 13 H -0.027670 14 H 0.039917 15 C -0.023456 16 H -0.001802 17 H -0.003785 18 H -0.022807 19 O -0.632679 20 H 0.228980 21 O -0.300896 22 O -0.110309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.044369 5 C 0.503671 6 C 0.007099 9 C 0.026777 12 C 0.373576 15 C -0.051850 19 O -0.403699 21 O -0.300896 22 O -0.110309 Electronic spatial extent (au): = 1604.1242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9840 Y= 1.4101 Z= 0.3610 Tot= 4.2415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6603 YY= -56.2155 ZZ= -54.0931 XY= 3.9643 XZ= 0.9586 YZ= 0.4818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3374 YY= 1.1075 ZZ= 3.2299 XY= 3.9643 XZ= 0.9586 YZ= 0.4818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.5967 YYY= -2.2451 ZZZ= 8.1425 XYY= 5.6221 XXY= 8.1441 XXZ= 19.0122 XZZ= -0.9360 YZZ= -0.7299 YYZ= 2.0537 XYZ= 1.4520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1581.1075 YYYY= -311.5053 ZZZZ= -229.4908 XXXY= 25.3081 XXXZ= -4.7496 YYYX= -5.0694 YYYZ= 1.1810 ZZZX= -20.2765 ZZZY= -3.4654 XXYY= -308.3495 XXZZ= -264.8617 YYZZ= -97.6436 XXYZ= -0.9290 YYXZ= -1.5516 ZZXY= 0.4997 N-N= 4.941715271670D+02 E-N=-2.068647361618D+03 KE= 4.593144278869D+02 Exact polarizability: 102.495 0.100 82.591 -3.559 0.920 81.718 Approx polarizability: 96.731 -0.457 89.201 -5.782 -0.217 94.224 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00339 0.00121 0.00113 2 C(13) -0.00004 -0.04241 -0.01513 -0.01415 3 H(1) 0.00000 0.00034 0.00012 0.00011 4 H(1) 0.00000 -0.01708 -0.00610 -0.00570 5 C(13) 0.00014 0.15880 0.05666 0.05297 6 C(13) -0.00021 -0.23969 -0.08553 -0.07995 7 H(1) 0.00007 0.30672 0.10944 0.10231 8 H(1) -0.00002 -0.10831 -0.03865 -0.03613 9 C(13) 0.00579 6.50908 2.32260 2.17120 10 H(1) -0.00040 -1.79935 -0.64205 -0.60020 11 H(1) -0.00025 -1.11080 -0.39636 -0.37052 12 C(13) -0.01064 -11.96583 -4.26971 -3.99137 13 H(1) 0.00374 16.73160 5.97025 5.58106 14 H(1) 0.00012 0.53192 0.18980 0.17743 15 C(13) 0.00007 0.07529 0.02686 0.02511 16 H(1) 0.00000 -0.00400 -0.00143 -0.00134 17 H(1) 0.00001 0.02321 0.00828 0.00774 18 H(1) 0.00001 0.06343 0.02263 0.02116 19 O(17) -0.00009 0.05447 0.01944 0.01817 20 H(1) 0.00000 -0.00323 -0.00115 -0.00108 21 O(17) 0.04118 -24.96140 -8.90685 -8.32623 22 O(17) 0.04016 -24.34693 -8.68759 -8.12126 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001683 -0.000658 -0.001025 2 Atom 0.001665 -0.000817 -0.000848 3 Atom 0.001269 -0.000660 -0.000608 4 Atom 0.001060 -0.000518 -0.000541 5 Atom 0.003195 -0.001596 -0.001599 6 Atom 0.006295 -0.003122 -0.003172 7 Atom 0.003041 -0.002093 -0.000948 8 Atom 0.008877 -0.004736 -0.004141 9 Atom -0.002176 -0.008041 0.010217 10 Atom 0.001135 0.001747 -0.002882 11 Atom 0.003791 0.000074 -0.003866 12 Atom 0.002185 0.003653 -0.005838 13 Atom -0.006668 0.009982 -0.003314 14 Atom 0.004408 -0.005119 0.000710 15 Atom 0.001491 -0.000652 -0.000839 16 Atom 0.001121 -0.000525 -0.000597 17 Atom 0.001215 -0.000312 -0.000902 18 Atom 0.000949 -0.000436 -0.000513 19 Atom 0.002657 -0.001496 -0.001160 20 Atom 0.001437 -0.000925 -0.000512 21 Atom 0.155238 -0.666098 0.510860 22 Atom 0.297012 -1.248694 0.951682 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001032 -0.000002 -0.000003 2 Atom 0.000413 0.000098 0.000006 3 Atom 0.000329 0.000432 0.000070 4 Atom 0.000233 -0.000093 -0.000017 5 Atom -0.000365 -0.000252 -0.000005 6 Atom -0.001770 0.002117 -0.000091 7 Atom -0.000590 0.002599 -0.000313 8 Atom 0.003274 0.003835 0.000708 9 Atom -0.012307 0.012464 -0.012217 10 Atom -0.005232 0.000018 0.000154 11 Atom -0.009608 0.004122 -0.005856 12 Atom -0.014123 -0.007207 0.003944 13 Atom -0.007465 -0.005358 0.009974 14 Atom -0.006103 -0.009757 0.006049 15 Atom -0.000723 0.000037 -0.000029 16 Atom -0.000531 0.000361 -0.000115 17 Atom -0.001136 -0.000116 0.000045 18 Atom -0.000377 -0.000120 0.000024 19 Atom -0.000703 -0.001575 -0.000006 20 Atom -0.000142 -0.000982 0.000042 21 Atom 0.338595 1.155941 0.457106 22 Atom 0.638787 2.118897 0.753136 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.559 -0.200 -0.187 -0.3514 0.9304 0.1048 1 H(1) Bbb -0.0010 -0.547 -0.195 -0.182 0.0379 -0.0977 0.9945 Bcc 0.0021 1.106 0.395 0.369 0.9355 0.3534 -0.0010 Baa -0.0009 -0.119 -0.042 -0.040 -0.1639 0.9488 0.2701 2 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 0.0074 -0.2726 0.9621 Bcc 0.0017 0.233 0.083 0.078 0.9865 0.1597 0.0377 Baa -0.0007 -0.382 -0.136 -0.127 -0.1943 0.9686 0.1552 3 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 -0.1798 -0.1907 0.9650 Bcc 0.0014 0.756 0.270 0.252 0.9643 0.1596 0.2112 Baa -0.0006 -0.296 -0.105 -0.099 -0.0982 0.8729 0.4779 4 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.1186 -0.4665 0.8765 Bcc 0.0011 0.586 0.209 0.196 0.9881 0.1427 -0.0578 Baa -0.0016 -0.220 -0.079 -0.074 0.0912 0.7868 0.6104 5 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 -0.0051 -0.6126 0.7904 Bcc 0.0032 0.434 0.155 0.145 0.9958 -0.0752 -0.0519 Baa -0.0038 -0.512 -0.183 -0.171 -0.2626 -0.5660 0.7814 6 C(13) Bbb -0.0032 -0.433 -0.155 -0.145 0.0186 0.8067 0.5906 Bcc 0.0070 0.946 0.337 0.315 0.9647 -0.1697 0.2013 Baa -0.0022 -1.193 -0.426 -0.398 -0.4036 0.2577 0.8779 7 H(1) Bbb -0.0022 -1.151 -0.411 -0.384 0.2033 0.9608 -0.1885 Bcc 0.0044 2.343 0.836 0.782 0.8920 -0.1024 0.4402 Baa -0.0055 -2.960 -1.056 -0.987 -0.2980 0.8803 0.3691 8 H(1) Bbb -0.0051 -2.722 -0.971 -0.908 -0.1459 -0.4241 0.8938 Bcc 0.0106 5.682 2.028 1.895 0.9434 0.2125 0.2548 Baa -0.0180 -2.412 -0.861 -0.804 0.5539 0.8249 0.1126 9 C(13) Bbb -0.0084 -1.121 -0.400 -0.374 -0.6557 0.3489 0.6695 Bcc 0.0263 3.533 1.261 1.178 0.5130 -0.4447 0.7342 Baa -0.0038 -2.036 -0.726 -0.679 0.7207 0.6815 -0.1268 10 H(1) Bbb -0.0029 -1.530 -0.546 -0.510 0.0994 0.0795 0.9919 Bcc 0.0067 3.566 1.272 1.189 -0.6861 0.7275 0.0104 Baa -0.0091 -4.845 -1.729 -1.616 0.3885 0.7501 0.5352 11 H(1) Bbb -0.0053 -2.817 -1.005 -0.940 -0.5983 -0.2363 0.7656 Bcc 0.0144 7.662 2.734 2.556 0.7008 -0.6177 0.3569 Baa -0.0126 -1.687 -0.602 -0.563 0.7192 0.5118 0.4698 12 C(13) Bbb -0.0069 -0.929 -0.331 -0.310 -0.1653 -0.5308 0.8312 Bcc 0.0195 2.616 0.934 0.873 -0.6748 0.6755 0.2971 Baa -0.0106 -5.659 -2.019 -1.888 0.8162 0.0161 0.5775 13 H(1) Bbb -0.0080 -4.270 -1.524 -1.424 -0.4674 -0.5691 0.6765 Bcc 0.0186 9.930 3.543 3.312 -0.3396 0.8221 0.4570 Baa -0.0089 -4.759 -1.698 -1.587 -0.0064 0.8438 -0.5365 14 H(1) Bbb -0.0070 -3.761 -1.342 -1.255 0.7087 0.3824 0.5930 Bcc 0.0160 8.520 3.040 2.842 0.7055 -0.3765 -0.6004 Baa -0.0009 -0.118 -0.042 -0.039 0.2634 0.8832 0.3880 15 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 -0.1288 -0.3664 0.9215 Bcc 0.0017 0.230 0.082 0.077 0.9561 -0.2927 0.0173 Baa -0.0007 -0.366 -0.131 -0.122 0.1597 0.8661 0.4738 16 H(1) Bbb -0.0007 -0.355 -0.127 -0.118 -0.2970 -0.4155 0.8597 Bcc 0.0014 0.721 0.257 0.240 0.9414 -0.2780 0.1908 Baa -0.0009 -0.495 -0.177 -0.165 0.4038 0.7022 0.5864 17 H(1) Bbb -0.0009 -0.479 -0.171 -0.160 -0.2436 -0.5353 0.8088 Bcc 0.0018 0.974 0.347 0.325 0.8818 -0.4694 -0.0451 Baa -0.0005 -0.286 -0.102 -0.095 0.2536 0.8509 0.4602 18 H(1) Bbb -0.0005 -0.277 -0.099 -0.092 -0.0468 -0.4644 0.8844 Bcc 0.0011 0.563 0.201 0.188 0.9662 -0.2458 -0.0779 Baa -0.0019 0.138 0.049 0.046 0.3425 0.5957 0.7266 19 O(17) Bbb -0.0014 0.102 0.036 0.034 -0.0970 0.7916 -0.6033 Bcc 0.0033 -0.240 -0.086 -0.080 0.9345 -0.1362 -0.3288 Baa -0.0009 -0.504 -0.180 -0.168 0.2607 0.8176 0.5134 20 H(1) Bbb -0.0009 -0.486 -0.173 -0.162 0.2864 -0.5734 0.7676 Bcc 0.0019 0.989 0.353 0.330 0.9219 -0.0531 -0.3837 Baa -0.8635 62.479 22.294 20.841 -0.5414 -0.5480 0.6376 21 O(17) Bbb -0.7786 56.342 20.104 18.794 -0.5575 0.8017 0.2156 Bcc 1.6421 -118.821 -42.398 -39.635 0.6293 0.2388 0.7396 Baa -1.5203 110.009 39.254 36.695 0.7359 0.1182 -0.6668 22 O(17) Bbb -1.4777 106.926 38.154 35.667 -0.2384 0.9668 -0.0918 Bcc 2.9980 -216.935 -77.408 -72.362 0.6338 0.2265 0.7396 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8217 -2.5738 0.0005 0.0007 0.0014 7.1929 Low frequencies --- 29.8366 56.1961 92.2063 Diagonal vibrational polarizability: 19.7555452 74.4360289 27.8140565 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 -- 29.7861 56.1929 92.2014 Red. masses -- 3.8358 4.9615 5.1835 Frc consts -- 0.0020 0.0092 0.0260 IR Inten -- 1.7844 1.6576 1.2111 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 -0.21 0.31 -0.03 0.05 -0.18 0.00 -0.10 2 6 -0.02 0.04 -0.06 0.22 -0.10 -0.01 -0.08 0.06 -0.09 3 1 -0.11 0.16 -0.04 0.27 -0.16 -0.02 -0.04 0.12 -0.10 4 1 0.02 0.00 0.01 0.19 -0.18 -0.05 -0.11 0.12 -0.13 5 6 0.04 -0.02 0.01 0.07 0.01 -0.02 0.00 -0.03 0.00 6 6 -0.01 -0.01 -0.06 0.08 0.15 0.00 0.07 -0.14 0.13 7 1 -0.07 -0.04 -0.05 0.09 0.23 0.00 0.16 -0.31 0.08 8 1 0.01 0.00 -0.07 0.13 0.16 -0.09 0.06 -0.13 0.32 9 6 0.00 0.02 -0.18 0.02 0.16 0.11 0.03 -0.07 0.05 10 1 0.02 0.07 -0.35 -0.02 0.12 0.22 -0.01 -0.07 -0.02 11 1 0.03 -0.14 -0.19 0.01 0.28 0.13 0.03 -0.11 0.05 12 6 -0.03 0.19 -0.10 0.03 0.08 0.07 0.04 0.05 0.08 13 1 0.01 0.20 -0.24 0.13 0.00 0.03 -0.04 0.13 0.06 14 1 -0.06 0.38 -0.04 0.04 0.15 0.10 0.07 0.03 0.09 15 6 0.07 0.03 0.17 -0.07 -0.09 -0.05 0.14 0.05 -0.06 16 1 0.07 0.17 0.18 -0.12 -0.17 -0.04 0.34 0.14 -0.11 17 1 0.09 -0.02 0.28 -0.14 -0.02 -0.12 0.15 -0.01 0.10 18 1 0.07 -0.03 0.16 -0.05 -0.15 -0.01 0.03 0.07 -0.23 19 8 0.10 -0.17 -0.02 0.05 0.07 -0.01 -0.12 -0.08 0.03 20 1 0.12 -0.21 0.02 0.05 -0.03 -0.02 -0.16 0.04 -0.03 21 8 -0.09 0.09 0.13 -0.12 -0.03 0.06 0.16 0.12 0.15 22 8 -0.06 -0.13 0.09 -0.25 -0.21 -0.13 -0.21 0.03 -0.27 4 5 6 A A A Frequencies -- 167.9857 208.3801 234.6707 Red. masses -- 3.1338 2.6241 1.2854 Frc consts -- 0.0521 0.0671 0.0417 IR Inten -- 3.3509 0.2118 0.2480 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.09 -0.06 0.02 0.11 0.16 -0.01 -0.37 2 6 -0.01 0.01 0.08 -0.02 0.00 -0.06 0.00 -0.01 0.01 3 1 -0.08 -0.04 0.09 0.18 -0.08 -0.11 -0.37 0.19 0.10 4 1 0.03 0.06 0.14 -0.13 0.04 -0.24 0.20 -0.22 0.34 5 6 0.03 0.01 -0.04 -0.07 0.03 0.00 -0.02 0.01 -0.01 6 6 -0.03 0.02 -0.15 -0.06 0.07 -0.01 -0.03 0.03 -0.02 7 1 -0.08 0.19 -0.12 -0.08 0.16 0.00 -0.03 0.07 -0.02 8 1 -0.08 -0.02 -0.31 -0.12 0.03 -0.10 -0.04 0.02 -0.06 9 6 0.03 -0.09 -0.03 0.04 -0.03 -0.01 0.01 -0.01 0.00 10 1 0.09 -0.04 -0.12 0.11 0.01 -0.01 0.03 0.00 0.01 11 1 0.16 -0.17 0.05 0.01 -0.08 -0.05 0.01 -0.02 0.00 12 6 -0.14 -0.12 0.09 0.10 0.02 -0.02 0.02 -0.02 0.00 13 1 -0.27 -0.07 0.28 0.06 0.08 -0.09 -0.01 0.01 0.01 14 1 -0.23 -0.26 -0.03 0.13 0.06 0.01 0.02 -0.03 0.00 15 6 0.01 0.01 0.02 -0.16 -0.02 0.06 -0.08 -0.01 0.00 16 1 -0.24 -0.09 0.08 -0.54 -0.20 0.14 0.21 0.17 -0.06 17 1 0.11 0.03 -0.21 -0.08 0.04 -0.29 -0.22 -0.02 0.34 18 1 0.16 0.10 0.24 0.04 0.06 0.38 -0.24 -0.21 -0.26 19 8 0.16 0.03 -0.08 -0.07 0.00 -0.01 0.00 0.04 -0.02 20 1 0.20 -0.04 -0.01 -0.07 -0.10 -0.01 0.01 0.02 -0.01 21 8 0.06 0.00 0.13 0.17 0.03 0.10 0.07 0.00 0.05 22 8 -0.13 0.10 -0.03 0.07 -0.09 -0.04 0.02 -0.03 -0.01 7 8 9 A A A Frequencies -- 253.5308 279.0036 286.3413 Red. masses -- 1.6332 1.0656 1.4376 Frc consts -- 0.0619 0.0489 0.0694 IR Inten -- 2.0095 87.9233 5.8532 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.03 0.26 -0.04 0.01 0.09 -0.23 0.00 0.41 2 6 0.11 -0.03 -0.02 -0.02 0.01 0.04 -0.07 0.00 0.04 3 1 0.43 -0.19 -0.10 -0.01 -0.04 0.04 0.21 -0.24 -0.03 4 1 -0.05 0.01 -0.30 -0.03 0.07 0.02 -0.22 0.25 -0.20 5 6 0.00 0.03 0.04 0.00 0.01 0.00 -0.02 -0.02 -0.03 6 6 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.05 7 1 -0.09 0.04 0.01 0.00 0.03 0.00 0.00 0.08 -0.04 8 1 -0.04 0.01 -0.05 -0.01 0.00 -0.02 -0.02 0.00 -0.11 9 6 0.06 -0.04 -0.10 0.00 0.01 0.01 -0.06 0.01 0.06 10 1 0.14 0.04 -0.24 -0.01 0.00 0.02 -0.12 -0.05 0.19 11 1 0.13 -0.22 -0.09 -0.01 0.02 0.01 -0.11 0.16 0.06 12 6 -0.05 -0.05 -0.02 0.01 0.01 0.00 0.02 0.01 0.00 13 1 -0.09 -0.05 0.09 0.01 0.01 -0.01 0.02 0.04 -0.06 14 1 -0.13 -0.09 -0.09 0.02 0.01 0.01 0.08 0.04 0.05 15 6 -0.01 0.02 0.06 0.01 0.01 -0.04 -0.01 -0.01 0.00 16 1 0.24 0.21 0.01 0.08 0.02 -0.06 0.25 0.18 -0.05 17 1 -0.11 -0.01 0.37 0.00 0.00 0.00 -0.12 -0.03 0.30 18 1 -0.15 -0.13 -0.16 -0.02 0.02 -0.09 -0.16 -0.15 -0.24 19 8 -0.07 0.04 0.06 0.00 0.02 0.00 0.08 -0.02 -0.06 20 1 -0.11 -0.05 0.00 0.01 -0.97 -0.04 0.13 0.20 0.01 21 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.03 22 8 -0.02 0.03 -0.01 0.01 0.00 0.00 0.02 -0.03 0.00 10 11 12 A A A Frequencies -- 352.1204 383.8052 420.3889 Red. masses -- 2.5007 2.3026 2.4383 Frc consts -- 0.1827 0.1998 0.2539 IR Inten -- 9.1332 3.6159 5.9352 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.01 0.17 -0.28 -0.01 0.08 0.10 0.01 0.23 2 6 0.00 -0.07 0.12 -0.10 0.09 0.04 -0.01 -0.10 0.08 3 1 -0.13 -0.20 0.15 -0.11 0.10 0.04 -0.15 -0.36 0.12 4 1 0.07 -0.06 0.24 -0.11 0.29 0.03 0.07 -0.06 0.21 5 6 -0.01 -0.03 0.02 0.03 0.00 0.03 -0.05 0.01 -0.13 6 6 -0.05 0.13 -0.08 0.05 0.07 0.03 0.05 -0.02 -0.01 7 1 -0.19 0.39 -0.01 0.03 0.13 0.04 0.19 -0.06 -0.05 8 1 -0.01 0.12 -0.40 0.04 0.06 -0.04 -0.01 -0.03 0.10 9 6 0.01 0.07 -0.02 0.16 0.02 -0.04 0.10 -0.04 0.03 10 1 0.07 0.08 0.03 0.28 0.15 -0.28 0.15 0.03 -0.13 11 1 0.01 0.08 -0.02 0.27 -0.27 -0.02 0.17 -0.20 0.05 12 6 -0.01 0.00 -0.02 0.05 0.02 0.05 0.11 0.05 0.06 13 1 -0.04 0.01 0.04 0.12 -0.05 0.07 0.22 0.01 -0.11 14 1 -0.04 -0.03 -0.05 0.00 0.05 0.02 0.17 0.18 0.15 15 6 0.14 0.04 -0.08 -0.10 -0.11 -0.08 -0.02 0.08 0.09 16 1 0.20 -0.01 -0.10 0.02 -0.25 -0.12 -0.15 0.33 0.14 17 1 0.27 -0.03 -0.14 -0.28 0.02 -0.10 0.09 -0.03 0.22 18 1 0.11 0.25 -0.12 -0.19 -0.22 -0.21 0.06 0.03 0.22 19 8 -0.13 -0.14 0.05 0.02 -0.10 0.03 -0.08 0.00 -0.14 20 1 -0.20 0.18 -0.04 0.02 0.08 0.04 -0.10 0.00 -0.16 21 8 0.04 0.02 0.02 -0.05 -0.02 -0.03 -0.06 -0.02 -0.04 22 8 0.03 -0.03 -0.01 -0.03 0.05 0.00 -0.04 0.06 0.01 13 14 15 A A A Frequencies -- 441.0990 463.8949 526.7128 Red. masses -- 1.8552 2.8686 2.4725 Frc consts -- 0.2127 0.3637 0.4041 IR Inten -- 2.5727 8.1698 7.0887 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.04 0.18 0.36 0.18 0.12 0.09 0.14 0.09 2 6 -0.01 0.03 0.07 0.12 0.01 0.03 0.09 0.13 0.05 3 1 -0.09 -0.11 0.09 0.14 -0.14 0.03 0.03 0.07 0.07 4 1 0.03 0.17 0.14 0.12 -0.20 0.04 0.13 0.19 0.11 5 6 0.04 0.02 -0.06 -0.08 0.13 0.02 0.09 0.07 -0.01 6 6 0.11 -0.01 0.02 -0.08 0.01 0.10 0.05 -0.06 -0.09 7 1 0.20 -0.33 -0.04 0.03 -0.23 0.05 -0.02 0.00 -0.07 8 1 0.18 0.05 0.34 -0.15 0.01 0.39 -0.01 -0.09 -0.15 9 6 0.01 0.13 -0.06 -0.04 -0.03 0.00 -0.03 -0.06 -0.03 10 1 -0.06 0.06 0.05 0.04 0.03 -0.05 -0.22 -0.24 0.32 11 1 0.00 0.25 -0.04 -0.04 -0.14 -0.02 -0.17 0.35 -0.04 12 6 -0.10 -0.04 -0.03 -0.01 -0.02 0.00 0.06 -0.04 -0.10 13 1 -0.21 -0.05 0.33 -0.02 0.00 -0.03 0.15 -0.04 -0.34 14 1 -0.27 -0.27 -0.22 0.01 -0.01 0.01 0.10 0.22 0.02 15 6 -0.04 0.00 0.04 -0.09 0.16 -0.10 -0.04 0.00 0.00 16 1 -0.14 0.04 0.07 0.03 -0.02 -0.15 -0.11 -0.07 0.01 17 1 -0.11 0.03 0.06 -0.11 0.21 -0.22 -0.23 0.12 -0.02 18 1 0.00 -0.13 0.11 -0.16 0.26 -0.22 -0.03 -0.20 0.02 19 8 -0.05 -0.04 -0.04 0.10 -0.19 -0.05 -0.08 -0.06 0.04 20 1 -0.09 -0.02 -0.10 0.20 0.02 0.11 -0.18 0.01 -0.12 21 8 0.04 0.02 0.01 0.01 -0.01 0.01 0.01 -0.08 0.07 22 8 0.04 -0.07 -0.02 0.00 0.00 0.00 -0.08 0.09 0.04 16 17 18 A A A Frequencies -- 568.5741 725.9358 820.0212 Red. masses -- 3.5188 2.8224 2.5858 Frc consts -- 0.6702 0.8763 1.0244 IR Inten -- 2.6437 1.1754 6.4271 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.14 -0.06 0.03 0.10 0.08 0.06 0.07 0.03 2 6 -0.10 -0.12 -0.04 0.08 0.12 0.03 0.02 0.04 0.01 3 1 -0.05 -0.08 -0.05 0.00 0.07 0.05 0.02 0.03 0.01 4 1 -0.13 -0.15 -0.09 0.13 0.27 0.10 0.03 0.03 0.03 5 6 -0.08 -0.05 0.02 0.04 0.00 -0.04 -0.03 0.01 0.02 6 6 -0.02 0.10 0.08 -0.12 0.11 0.12 -0.03 0.00 0.14 7 1 0.03 -0.21 0.04 -0.06 -0.05 0.09 -0.11 0.28 0.19 8 1 0.10 0.17 0.33 -0.03 0.16 0.25 -0.23 -0.10 -0.12 9 6 0.05 0.16 -0.10 -0.14 0.02 0.04 0.13 -0.10 0.00 10 1 0.16 0.14 0.21 0.18 0.24 -0.24 0.06 -0.24 0.40 11 1 -0.14 0.27 -0.21 -0.07 -0.42 -0.01 -0.18 0.20 -0.16 12 6 0.08 -0.09 -0.15 -0.05 -0.02 -0.02 0.09 -0.05 -0.11 13 1 0.20 -0.20 -0.14 0.01 0.00 -0.25 -0.10 -0.01 0.29 14 1 -0.08 0.12 -0.18 0.13 0.08 0.13 -0.20 -0.21 -0.35 15 6 0.03 0.00 0.00 0.11 -0.17 0.02 0.03 -0.07 0.02 16 1 0.10 0.04 -0.02 0.07 -0.13 0.04 0.07 -0.07 0.01 17 1 0.19 -0.11 0.00 0.12 -0.19 0.07 0.08 -0.10 0.02 18 1 0.01 0.19 -0.03 0.14 -0.24 0.07 0.02 -0.03 0.00 19 8 0.05 0.04 -0.01 -0.04 0.01 -0.13 -0.02 0.01 -0.12 20 1 0.14 -0.03 0.11 -0.06 0.01 -0.17 0.07 -0.01 0.00 21 8 0.06 -0.16 0.12 0.04 -0.05 0.02 -0.08 0.14 0.00 22 8 -0.10 0.12 0.04 0.01 0.01 -0.01 -0.03 -0.02 0.03 19 20 21 A A A Frequencies -- 862.3457 903.0687 933.4457 Red. masses -- 2.4076 2.3128 1.5371 Frc consts -- 1.0549 1.1113 0.7891 IR Inten -- 4.7716 14.9996 1.3016 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.19 0.02 0.00 -0.02 -0.05 -0.20 -0.20 -0.14 2 6 -0.02 -0.09 -0.05 0.03 0.02 0.04 0.09 0.03 0.08 3 1 -0.21 -0.17 0.00 0.11 0.17 0.01 0.19 0.47 0.05 4 1 0.05 0.16 0.08 -0.02 -0.01 -0.04 -0.01 0.22 -0.09 5 6 0.11 -0.02 -0.04 0.01 -0.05 0.06 -0.03 -0.10 0.01 6 6 0.11 0.06 0.17 0.01 -0.12 0.11 0.03 0.00 -0.02 7 1 0.03 0.41 0.23 -0.27 0.34 0.23 0.08 -0.03 -0.04 8 1 0.16 0.04 -0.23 0.01 -0.16 -0.42 0.12 0.04 0.00 9 6 -0.05 -0.07 0.06 -0.02 0.08 -0.06 0.00 0.00 0.02 10 1 0.05 0.00 -0.03 -0.27 0.00 -0.21 0.09 0.04 0.01 11 1 -0.08 -0.25 0.00 -0.15 0.06 -0.16 0.04 -0.05 0.04 12 6 -0.10 -0.04 -0.13 0.00 0.14 0.07 -0.01 -0.03 -0.03 13 1 -0.13 0.04 -0.30 0.12 -0.06 0.35 -0.03 0.00 -0.10 14 1 0.00 0.05 -0.04 -0.23 0.05 -0.10 0.05 -0.01 0.02 15 6 -0.03 0.11 -0.05 -0.02 0.05 -0.02 -0.11 0.01 -0.05 16 1 -0.22 0.21 0.01 -0.09 0.11 0.00 -0.06 0.38 -0.03 17 1 -0.20 0.20 0.04 -0.06 0.06 0.03 0.31 -0.30 0.10 18 1 0.04 -0.14 0.06 0.01 -0.01 0.03 -0.05 0.36 0.05 19 8 0.02 0.00 0.03 -0.02 0.00 -0.11 -0.01 -0.01 -0.01 20 1 -0.02 0.01 -0.04 0.06 0.01 0.00 0.02 0.02 0.02 21 8 0.01 0.01 0.01 0.05 -0.14 0.00 -0.01 0.03 0.00 22 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 950.2146 974.6565 994.9519 Red. masses -- 2.1869 2.1245 1.5967 Frc consts -- 1.1634 1.1891 0.9313 IR Inten -- 10.8109 23.6422 4.3318 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.11 0.04 -0.12 -0.19 -0.17 0.38 0.35 0.02 2 6 0.05 -0.02 -0.04 -0.02 -0.06 0.07 -0.07 0.09 0.03 3 1 -0.16 -0.09 0.01 0.18 0.27 0.01 0.20 -0.02 -0.03 4 1 0.13 0.29 0.10 -0.16 -0.16 -0.16 -0.12 -0.41 -0.07 5 6 0.07 -0.03 -0.09 0.09 -0.01 0.12 -0.08 -0.01 -0.03 6 6 -0.14 -0.03 0.00 0.00 -0.02 -0.04 0.07 -0.06 0.00 7 1 -0.23 -0.14 0.01 -0.12 -0.13 -0.02 0.13 0.17 0.00 8 1 -0.09 -0.01 0.04 0.18 0.06 -0.01 0.23 -0.01 -0.22 9 6 -0.06 0.06 -0.03 -0.06 0.06 0.00 -0.05 0.06 0.04 10 1 0.01 0.11 -0.11 0.08 0.16 -0.13 0.07 0.17 -0.19 11 1 -0.18 -0.11 -0.16 0.03 -0.16 0.02 -0.01 -0.22 0.00 12 6 0.17 -0.04 0.05 0.09 -0.11 -0.01 0.04 -0.06 -0.06 13 1 0.13 -0.10 0.39 0.05 -0.07 0.00 0.04 -0.08 0.01 14 1 0.05 -0.24 -0.10 0.23 -0.18 0.06 0.07 -0.12 -0.07 15 6 0.00 0.03 -0.09 0.02 0.09 0.05 0.02 -0.03 -0.05 16 1 -0.26 0.34 0.01 0.06 -0.28 0.01 -0.15 0.15 0.01 17 1 -0.04 -0.01 0.13 -0.30 0.36 -0.14 0.00 -0.07 0.11 18 1 0.14 -0.20 0.14 -0.08 -0.08 -0.11 0.11 -0.19 0.10 19 8 0.03 -0.01 0.10 -0.04 0.00 -0.12 0.01 -0.01 0.03 20 1 -0.06 0.01 -0.03 -0.11 0.00 -0.23 0.09 -0.01 0.16 21 8 -0.03 0.04 0.01 -0.02 0.08 0.01 0.00 0.03 0.02 22 8 -0.03 0.00 0.02 -0.02 -0.01 0.02 -0.02 0.00 0.02 25 26 27 A A A Frequencies -- 1035.5683 1081.9738 1111.9886 Red. masses -- 1.4562 1.6244 2.5227 Frc consts -- 0.9201 1.1204 1.8379 IR Inten -- 4.1444 16.7048 11.9999 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.07 0.16 -0.04 -0.09 -0.14 -0.03 -0.02 0.01 2 6 0.03 0.03 -0.08 -0.02 -0.03 0.06 0.04 0.01 -0.01 3 1 -0.23 -0.26 0.00 0.15 0.21 0.01 -0.02 0.01 0.01 4 1 0.18 0.24 0.17 -0.14 -0.13 -0.13 0.06 0.11 0.03 5 6 -0.02 -0.02 0.00 0.01 0.03 -0.06 0.01 -0.05 -0.04 6 6 0.07 -0.03 0.00 0.03 0.09 -0.03 -0.12 -0.15 -0.06 7 1 0.10 0.12 0.01 0.46 0.09 -0.14 0.02 -0.04 -0.08 8 1 0.11 -0.03 -0.15 -0.05 0.08 0.16 -0.11 -0.15 -0.06 9 6 -0.08 0.02 0.00 -0.07 -0.10 0.04 0.08 0.08 0.20 10 1 -0.12 0.06 -0.23 -0.09 -0.08 -0.10 0.53 0.31 0.17 11 1 -0.09 -0.15 -0.05 -0.32 -0.20 -0.17 0.14 -0.22 0.17 12 6 0.06 -0.03 -0.02 0.06 0.09 -0.03 -0.05 0.09 -0.15 13 1 0.05 -0.06 0.12 -0.04 0.05 0.35 -0.04 0.01 0.08 14 1 0.07 -0.14 -0.05 -0.21 -0.10 -0.28 -0.27 0.08 -0.31 15 6 -0.06 -0.01 0.09 0.01 -0.01 0.02 0.00 0.04 0.04 16 1 0.30 -0.25 -0.03 0.06 -0.08 0.00 0.06 -0.16 0.01 17 1 0.15 -0.07 -0.16 -0.01 0.02 -0.04 -0.09 0.14 -0.10 18 1 -0.23 0.44 -0.17 -0.02 0.01 -0.03 -0.09 0.00 -0.10 19 8 0.00 0.02 0.00 0.01 -0.01 0.03 0.01 0.01 0.02 20 1 0.03 -0.01 0.04 -0.14 0.01 -0.19 -0.10 0.01 -0.14 21 8 0.00 0.01 0.01 0.01 -0.05 0.00 0.02 -0.04 0.01 22 8 -0.02 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1164.1845 1178.9453 1207.4589 Red. masses -- 1.4578 1.5453 2.3411 Frc consts -- 1.1641 1.2655 2.0110 IR Inten -- 45.1726 9.6621 22.6075 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.12 -0.04 0.20 0.23 0.11 -0.01 0.03 0.07 2 6 -0.07 0.01 0.02 -0.03 0.07 -0.03 -0.04 -0.01 -0.05 3 1 0.09 -0.06 -0.02 0.01 -0.16 -0.03 -0.11 -0.22 -0.03 4 1 -0.12 -0.28 -0.07 0.05 -0.09 0.09 0.00 -0.13 0.04 5 6 0.11 0.03 -0.05 0.05 -0.14 0.05 0.10 0.09 0.17 6 6 -0.03 -0.03 0.06 -0.01 0.05 -0.02 0.02 0.02 -0.05 7 1 -0.12 0.05 0.09 -0.19 -0.24 0.00 -0.25 -0.16 0.00 8 1 -0.15 -0.09 -0.03 0.51 0.27 -0.01 -0.03 0.01 0.10 9 6 0.02 0.04 -0.02 -0.01 -0.08 -0.02 -0.02 -0.03 0.07 10 1 -0.01 0.01 0.02 0.31 -0.01 0.32 -0.04 0.00 -0.11 11 1 -0.01 0.04 -0.03 -0.21 -0.07 -0.16 0.24 0.03 0.26 12 6 -0.02 -0.03 0.02 0.02 0.04 0.05 0.03 0.10 -0.09 13 1 0.04 -0.05 -0.07 -0.12 0.14 0.08 -0.22 0.24 0.14 14 1 0.03 0.06 0.09 -0.14 0.09 -0.03 0.22 -0.40 -0.15 15 6 -0.07 -0.04 0.01 -0.03 0.04 0.00 -0.04 -0.05 -0.07 16 1 0.11 0.09 -0.03 -0.04 0.06 0.00 -0.06 0.27 -0.03 17 1 0.19 -0.18 -0.02 -0.04 0.06 -0.03 0.14 -0.22 0.15 18 1 -0.09 0.29 -0.02 -0.06 0.07 -0.04 0.09 0.11 0.14 19 8 0.05 0.00 0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.05 20 1 -0.39 0.02 -0.63 -0.03 0.00 -0.07 0.02 0.00 0.00 21 8 0.00 0.01 0.00 -0.02 -0.02 0.00 0.07 -0.04 -0.06 22 8 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.09 -0.01 0.08 31 32 33 A A A Frequencies -- 1239.8843 1280.5030 1301.4259 Red. masses -- 3.2413 1.6907 1.7055 Frc consts -- 2.9358 1.6333 1.7020 IR Inten -- 17.1947 6.2002 19.7941 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.09 -0.02 -0.12 -0.15 -0.10 -0.01 0.02 0.06 2 6 0.02 0.04 0.03 0.01 -0.05 0.03 0.00 0.01 -0.03 3 1 0.13 0.15 0.01 -0.05 0.06 0.03 -0.04 -0.08 -0.01 4 1 0.01 0.07 0.01 -0.08 0.02 -0.12 0.04 -0.03 0.06 5 6 -0.07 -0.17 -0.14 -0.02 0.17 -0.06 0.03 -0.01 0.09 6 6 -0.04 0.03 0.07 0.04 -0.07 0.01 -0.02 0.00 -0.04 7 1 0.05 0.06 0.05 -0.15 0.01 0.06 0.29 0.06 -0.11 8 1 0.02 0.04 -0.03 0.26 0.01 -0.20 -0.05 -0.01 0.05 9 6 0.05 0.00 -0.07 -0.04 0.01 -0.04 0.02 0.00 0.02 10 1 -0.09 -0.09 0.03 0.51 0.18 0.36 0.04 0.00 0.03 11 1 0.14 0.21 0.04 -0.28 -0.10 -0.24 -0.30 -0.10 -0.22 12 6 -0.03 0.05 0.01 0.00 0.01 0.06 -0.07 -0.02 0.03 13 1 -0.18 0.22 -0.13 -0.15 0.18 -0.06 0.52 -0.51 -0.03 14 1 0.42 -0.42 0.13 0.03 0.00 0.08 -0.23 0.27 0.03 15 6 0.03 0.06 0.05 -0.02 -0.03 0.02 -0.01 0.00 -0.03 16 1 0.00 -0.18 0.03 0.13 -0.09 -0.02 -0.04 0.08 -0.01 17 1 -0.16 0.22 -0.13 0.16 -0.13 -0.02 -0.02 -0.02 0.06 18 1 -0.10 -0.06 -0.15 0.00 -0.06 0.03 0.04 0.02 0.05 19 8 0.03 0.01 0.04 -0.01 -0.01 0.01 -0.01 0.00 -0.02 20 1 -0.11 0.00 -0.16 0.08 0.00 0.14 0.00 0.00 0.00 21 8 0.14 0.01 -0.14 0.04 0.00 -0.05 0.10 0.07 -0.08 22 8 -0.15 -0.04 0.15 -0.04 -0.01 0.04 -0.07 -0.04 0.07 34 35 36 A A A Frequencies -- 1337.8726 1358.7454 1391.0882 Red. masses -- 1.3184 1.3455 1.4280 Frc consts -- 1.3904 1.4636 1.6282 IR Inten -- 1.2480 27.7057 8.6426 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.01 0.12 -0.04 -0.03 0.07 0.04 0.02 -0.08 2 6 0.01 0.01 -0.04 0.03 -0.02 -0.01 -0.03 0.01 0.01 3 1 -0.08 -0.04 -0.01 -0.13 0.06 0.03 0.14 -0.04 -0.03 4 1 0.08 0.02 0.08 0.01 0.11 -0.04 0.00 -0.05 0.05 5 6 -0.03 -0.01 0.11 -0.11 0.06 0.03 0.10 -0.02 -0.03 6 6 -0.03 -0.04 -0.01 -0.03 -0.02 0.03 -0.03 0.00 0.02 7 1 0.60 0.27 -0.13 0.07 0.02 0.00 0.23 0.16 -0.02 8 1 -0.13 -0.09 0.00 0.51 0.21 -0.13 -0.14 -0.05 0.06 9 6 0.01 0.04 -0.05 -0.03 -0.05 -0.03 -0.06 -0.03 -0.08 10 1 0.18 0.10 0.08 0.00 -0.07 0.07 0.30 0.04 0.32 11 1 -0.16 0.05 -0.18 0.31 0.10 0.25 0.22 0.05 0.14 12 6 0.00 -0.01 0.02 -0.01 0.04 -0.03 -0.04 0.07 -0.02 13 1 -0.29 0.26 -0.05 0.27 -0.26 0.15 0.30 -0.29 0.22 14 1 0.24 -0.13 0.14 0.04 -0.06 -0.03 0.34 -0.27 0.11 15 6 0.01 0.01 -0.03 0.02 0.00 -0.02 -0.03 0.00 0.02 16 1 -0.10 0.03 0.00 -0.04 -0.11 -0.01 0.09 0.07 -0.01 17 1 -0.04 0.00 0.11 0.05 -0.07 0.11 0.03 0.01 -0.11 18 1 0.05 -0.04 0.05 0.05 -0.12 0.04 -0.03 0.02 0.00 19 8 0.02 0.00 -0.01 0.04 0.00 0.01 -0.03 0.00 -0.01 20 1 -0.13 0.01 -0.22 -0.23 0.01 -0.39 0.18 -0.01 0.29 21 8 -0.03 -0.02 0.02 -0.01 0.01 0.01 -0.02 0.00 0.03 22 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 37 38 39 A A A Frequencies -- 1408.1568 1410.1374 1418.0861 Red. masses -- 1.3867 1.3397 1.5749 Frc consts -- 1.6201 1.5696 1.8660 IR Inten -- 2.8326 20.4157 22.5676 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.11 -0.12 -0.29 -0.17 -0.16 -0.19 -0.09 0.03 2 6 0.03 0.05 0.02 0.04 0.09 0.02 0.05 0.05 0.00 3 1 -0.10 -0.22 0.05 -0.09 -0.37 0.05 -0.19 -0.12 0.06 4 1 -0.06 -0.16 -0.12 -0.05 -0.32 -0.11 -0.03 -0.17 -0.11 5 6 -0.01 -0.01 -0.01 0.02 -0.05 0.00 -0.10 -0.04 0.02 6 6 -0.01 0.01 -0.02 0.00 0.01 0.02 0.14 0.04 -0.03 7 1 -0.13 -0.14 0.00 0.11 0.07 -0.01 -0.34 -0.07 0.08 8 1 0.11 0.06 -0.03 -0.11 -0.04 0.03 -0.42 -0.20 0.09 9 6 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.06 -0.01 -0.02 10 1 -0.14 -0.06 -0.16 0.05 0.04 0.02 0.26 0.09 0.21 11 1 -0.39 0.00 -0.29 0.23 0.07 0.19 -0.03 -0.11 -0.02 12 6 -0.08 0.04 -0.04 0.05 -0.02 0.02 -0.02 0.03 0.00 13 1 0.09 -0.15 0.07 -0.06 0.09 -0.06 0.12 -0.12 0.12 14 1 0.43 -0.28 0.18 -0.26 0.16 -0.11 0.09 -0.04 0.04 15 6 -0.02 0.04 -0.01 -0.04 0.08 -0.01 0.06 -0.03 0.00 16 1 0.08 -0.21 -0.05 0.11 -0.31 -0.08 -0.28 0.11 0.10 17 1 0.15 -0.10 0.08 0.25 -0.16 0.12 -0.17 0.11 0.01 18 1 0.04 -0.16 0.07 0.05 -0.28 0.11 -0.09 0.10 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 20 1 0.01 0.00 0.02 0.02 0.01 0.03 -0.13 0.00 -0.22 21 8 -0.03 -0.01 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 22 8 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1429.2795 1478.5659 1484.0999 Red. masses -- 1.2757 1.0772 1.0643 Frc consts -- 1.5355 1.3874 1.3812 IR Inten -- 4.6760 5.0830 2.6366 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.18 0.20 -0.02 -0.03 -0.10 -0.08 0.03 0.34 2 6 -0.04 -0.06 -0.03 -0.02 0.00 0.00 0.03 0.00 -0.02 3 1 0.15 0.34 -0.07 0.17 -0.07 -0.04 -0.24 0.23 0.05 4 1 0.10 0.22 0.19 0.06 0.03 0.12 -0.05 -0.23 -0.11 5 6 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 6 6 0.07 0.03 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.03 7 1 -0.17 -0.11 0.03 -0.07 0.19 0.04 0.12 -0.28 -0.04 8 1 -0.30 -0.13 0.01 0.09 0.04 0.18 -0.09 -0.05 -0.31 9 6 -0.03 -0.01 0.00 -0.01 -0.06 0.02 -0.01 -0.03 0.01 10 1 0.13 0.07 0.01 0.28 0.21 -0.41 0.16 0.12 -0.22 11 1 -0.07 0.01 -0.02 -0.15 0.55 0.04 -0.06 0.30 0.04 12 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 13 1 0.04 -0.05 0.05 0.02 -0.02 -0.01 0.04 -0.01 -0.05 14 1 0.03 0.00 0.02 -0.03 0.02 0.00 -0.04 -0.04 -0.03 15 6 -0.04 0.08 -0.03 0.02 0.00 0.01 -0.02 -0.01 0.02 16 1 0.10 -0.38 -0.09 -0.29 -0.02 0.09 0.22 0.27 -0.03 17 1 0.26 -0.19 0.19 0.12 -0.07 0.01 0.03 0.08 -0.35 18 1 0.07 -0.30 0.14 -0.17 -0.03 -0.28 0.03 -0.19 0.08 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.00 -0.09 0.01 -0.01 0.01 0.01 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1491.1933 1495.0136 1499.1152 Red. masses -- 1.0619 1.0889 1.0733 Frc consts -- 1.3912 1.4339 1.4212 IR Inten -- 4.1281 8.4243 5.6078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.05 0.31 0.14 0.06 -0.06 0.25 0.13 0.02 2 6 0.00 0.01 -0.03 0.01 -0.01 0.01 0.02 -0.02 0.01 3 1 0.07 0.20 -0.04 -0.16 -0.03 0.05 -0.38 0.05 0.11 4 1 0.12 -0.27 0.18 -0.11 0.11 -0.18 -0.21 0.14 -0.36 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 6 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.01 -0.03 -0.04 7 1 -0.14 0.31 0.05 -0.02 0.07 0.01 -0.14 0.39 0.06 8 1 0.12 0.07 0.35 0.00 0.00 0.07 0.03 0.04 0.43 9 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.16 -0.10 0.12 0.05 0.04 -0.08 0.05 0.03 -0.03 11 1 0.04 -0.20 -0.03 0.01 0.11 0.04 -0.04 0.07 -0.02 12 6 0.00 -0.01 -0.01 0.00 -0.04 -0.06 0.00 0.01 0.03 13 1 -0.06 0.01 0.10 -0.24 -0.01 0.56 0.10 0.00 -0.22 14 1 0.06 0.10 0.06 0.22 0.55 0.30 -0.09 -0.21 -0.11 15 6 -0.01 0.01 0.03 -0.01 0.00 0.00 -0.02 0.01 0.00 16 1 0.01 0.17 0.03 0.13 0.02 -0.04 0.17 0.03 -0.05 17 1 0.23 -0.04 -0.31 -0.06 0.04 -0.03 -0.04 0.04 -0.05 18 1 -0.09 -0.29 -0.13 0.06 0.01 0.11 0.08 -0.03 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1510.4602 1518.7068 3040.7770 Red. masses -- 1.0874 1.0784 1.0370 Frc consts -- 1.4618 1.4655 5.6493 IR Inten -- 2.4033 13.3323 15.2883 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.12 -0.14 0.20 0.01 -0.41 -0.23 0.36 -0.10 2 6 -0.01 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.03 0.00 3 1 0.34 -0.13 -0.08 0.10 -0.29 -0.01 0.11 0.00 0.47 4 1 0.18 -0.01 0.29 -0.03 0.36 -0.02 0.55 -0.01 -0.35 5 6 -0.06 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 6 6 0.03 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 7 1 -0.14 0.11 0.04 0.04 -0.09 -0.02 -0.01 0.00 -0.03 8 1 0.03 0.01 0.13 -0.07 -0.04 -0.09 0.01 -0.02 0.00 9 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.10 0.06 -0.09 -0.05 -0.03 0.05 0.01 -0.01 0.00 11 1 -0.06 0.12 -0.01 0.00 -0.09 -0.02 -0.01 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 -0.03 0.01 0.01 -0.03 0.00 0.00 0.00 14 1 -0.01 -0.03 -0.02 -0.02 -0.03 -0.02 0.00 0.00 0.00 15 6 -0.02 -0.03 -0.01 -0.01 0.01 0.03 0.01 -0.01 0.00 16 1 0.44 0.12 -0.12 0.04 0.30 0.03 -0.05 0.01 -0.19 17 1 -0.27 0.18 -0.09 0.24 -0.02 -0.43 0.09 0.13 0.04 18 1 0.25 0.06 0.41 -0.08 -0.40 -0.11 -0.22 -0.01 0.14 19 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 0.01 -0.11 -0.06 0.00 -0.10 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 -- 3046.5777 3060.1902 3068.8649 Red. masses -- 1.0384 1.0609 1.0627 Frc consts -- 5.6784 5.8538 5.8968 IR Inten -- 21.8901 18.3722 9.0270 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.15 -0.04 -0.02 0.03 -0.01 0.00 -0.01 0.00 2 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.00 0.18 0.01 0.00 0.03 0.00 0.00 -0.02 4 1 0.21 0.00 -0.13 0.08 0.00 -0.05 -0.01 0.00 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 0.01 0.01 0.01 -0.04 -0.05 -0.01 0.02 0.00 7 1 -0.03 0.01 -0.11 0.17 -0.09 0.64 0.00 0.00 0.02 8 1 0.05 -0.11 0.01 -0.27 0.62 -0.07 0.10 -0.23 0.02 9 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.06 0.03 10 1 -0.03 0.06 0.02 -0.03 0.05 0.02 -0.31 0.60 0.17 11 1 0.01 0.00 -0.01 0.12 0.03 -0.18 0.37 0.09 -0.50 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.13 -0.04 14 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.02 0.01 -0.03 15 6 -0.04 0.03 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 16 1 0.12 -0.03 0.49 0.01 0.00 0.06 -0.02 0.00 -0.06 17 1 -0.23 -0.33 -0.11 -0.04 -0.06 -0.02 0.01 0.00 0.00 18 1 0.54 0.02 -0.35 0.09 0.00 -0.05 -0.07 0.00 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3093.0590 3102.7145 3110.2542 Red. masses -- 1.0642 1.1013 1.1007 Frc consts -- 5.9983 6.2465 6.2735 IR Inten -- 22.2043 13.2119 3.8634 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.04 0.07 -0.02 0.08 -0.14 0.05 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.04 3 1 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.08 0.00 -0.32 4 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.30 0.00 -0.18 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 -0.04 0.05 -0.06 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.18 -0.07 0.68 0.01 -0.01 0.05 8 1 0.04 -0.10 0.01 0.25 -0.58 0.05 -0.02 0.05 -0.01 9 6 -0.01 0.00 0.02 0.01 0.01 -0.01 0.04 -0.03 -0.04 10 1 0.01 -0.03 -0.01 0.03 -0.05 -0.02 -0.22 0.44 0.11 11 1 0.14 0.04 -0.19 -0.13 -0.04 0.18 -0.29 -0.09 0.40 12 6 -0.03 -0.04 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 0.54 0.63 0.19 -0.01 -0.01 0.00 0.11 0.13 0.04 14 1 -0.24 -0.13 0.35 0.03 0.01 -0.04 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 -0.03 16 1 0.00 0.00 -0.01 -0.03 0.01 -0.11 0.06 -0.01 0.23 17 1 0.00 0.01 0.00 0.01 0.02 0.01 -0.09 -0.15 -0.06 18 1 0.00 0.00 0.00 0.10 0.00 -0.06 -0.26 0.00 0.17 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 -- 3111.9627 3117.8752 3135.1196 Red. masses -- 1.1001 1.0996 1.1027 Frc consts -- 6.2772 6.2979 6.3858 IR Inten -- 18.2446 49.7412 20.9637 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.14 -0.05 0.13 -0.21 0.07 -0.40 0.65 -0.16 2 6 0.03 -0.01 -0.05 -0.03 0.02 0.04 0.05 -0.05 0.05 3 1 0.10 0.00 0.39 -0.09 0.00 -0.35 -0.12 -0.01 -0.54 4 1 -0.34 0.00 0.21 0.37 0.00 -0.22 -0.09 -0.01 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 7 1 -0.01 0.00 -0.05 -0.02 0.01 -0.10 -0.01 0.01 -0.06 8 1 -0.06 0.15 -0.02 -0.02 0.05 0.00 -0.03 0.06 0.00 9 6 0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.21 0.42 0.10 -0.02 0.03 0.01 -0.02 0.04 0.01 11 1 -0.24 -0.07 0.33 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.01 0.04 -0.04 -0.02 0.06 -0.01 -0.01 -0.01 16 1 -0.09 0.02 -0.32 -0.13 0.03 -0.47 0.02 -0.01 0.08 17 1 0.03 0.05 0.03 0.13 0.21 0.08 0.11 0.17 0.05 18 1 0.24 0.01 -0.15 0.45 0.00 -0.28 0.05 0.00 -0.03 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 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.7502 3178.4464 3887.6779 Red. masses -- 1.1013 1.1043 1.0662 Frc consts -- 6.3966 6.5732 9.4948 IR Inten -- 27.8392 2.3226 20.1502 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.14 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.04 0.08 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 0.04 -0.05 -0.02 0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 0.05 -0.05 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.27 -0.31 -0.10 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.47 -0.26 0.72 0.00 0.00 0.00 15 6 -0.05 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 -0.04 0.50 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.43 0.66 0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.03 -0.57 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 -- 555.342092306.799712348.69699 X 0.99986 0.01299 0.01100 Y -0.01377 0.99716 0.07402 Z -0.01000 -0.07416 0.99720 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15596 0.03755 0.03688 Rotational constants (GHZ): 3.24978 0.78236 0.76840 Zero-point vibrational energy 501564.6 (Joules/Mol) 119.87681 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.86 80.85 132.66 241.69 299.81 (Kelvin) 337.64 364.77 401.42 411.98 506.62 552.21 604.85 634.64 667.44 757.82 818.05 1044.46 1179.83 1240.72 1299.31 1343.02 1367.15 1402.31 1431.51 1489.95 1556.72 1599.90 1675.00 1696.24 1737.26 1783.91 1842.36 1872.46 1924.90 1954.93 2001.46 2026.02 2028.87 2040.31 2056.41 2127.32 2135.29 2145.49 2150.99 2156.89 2173.21 2185.08 4374.99 4383.34 4402.93 4415.41 4450.22 4464.11 4474.96 4477.41 4485.92 4510.73 4517.39 4573.07 5593.49 Zero-point correction= 0.191036 (Hartree/Particle) Thermal correction to Energy= 0.201958 Thermal correction to Enthalpy= 0.202903 Thermal correction to Gibbs Free Energy= 0.153403 Sum of electronic and zero-point Energies= -461.854231 Sum of electronic and thermal Energies= -461.843309 Sum of electronic and thermal Enthalpies= -461.842365 Sum of electronic and thermal Free Energies= -461.891864 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.731 39.505 104.180 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.488 Vibrational 124.953 33.543 32.745 Vibration 1 0.594 1.984 5.844 Vibration 2 0.596 1.975 4.587 Vibration 3 0.602 1.955 3.613 Vibration 4 0.625 1.882 2.458 Vibration 5 0.642 1.828 2.058 Vibration 6 0.654 1.788 1.843 Vibration 7 0.665 1.757 1.706 Vibration 8 0.679 1.712 1.540 Vibration 9 0.684 1.699 1.495 Vibration 10 0.729 1.571 1.157 Vibration 11 0.753 1.505 1.024 Vibration 12 0.783 1.426 0.891 Vibration 13 0.801 1.381 0.823 Vibration 14 0.821 1.330 0.755 Vibration 15 0.882 1.191 0.595 Vibration 16 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.275136D-70 -70.560452 -162.471445 Total V=0 0.204060D+18 17.309757 39.857189 Vib (Bot) 0.367127D-84 -84.435183 -194.419194 Vib (Bot) 1 0.695112D+01 0.842055 1.938903 Vib (Bot) 2 0.367647D+01 0.565431 1.301952 Vib (Bot) 3 0.222909D+01 0.348128 0.801594 Vib (Bot) 4 0.120045D+01 0.079343 0.182693 Vib (Bot) 5 0.953761D+00 -0.020561 -0.047343 Vib (Bot) 6 0.837567D+00 -0.076980 -0.177254 Vib (Bot) 7 0.768519D+00 -0.114345 -0.263290 Vib (Bot) 8 0.689463D+00 -0.161489 -0.371842 Vib (Bot) 9 0.669177D+00 -0.174459 -0.401707 Vib (Bot) 10 0.523245D+00 -0.281295 -0.647706 Vib (Bot) 11 0.469830D+00 -0.328059 -0.755385 Vib (Bot) 12 0.417559D+00 -0.379282 -0.873329 Vib (Bot) 13 0.391567D+00 -0.407194 -0.937598 Vib (Bot) 14 0.365469D+00 -0.437150 -1.006574 Vib (Bot) 15 0.304565D+00 -0.516320 -1.188872 Vib (Bot) 16 0.271068D+00 -0.566922 -1.305386 Vib (V=0) 0.272286D+04 3.435026 7.909440 Vib (V=0) 1 0.746908D+01 0.873267 2.010772 Vib (V=0) 2 0.421031D+01 0.624314 1.437536 Vib (V=0) 3 0.278448D+01 0.444744 1.024061 Vib (V=0) 4 0.180041D+01 0.255372 0.588015 Vib (V=0) 5 0.157687D+01 0.197797 0.455445 Vib (V=0) 6 0.147546D+01 0.168927 0.388969 Vib (V=0) 7 0.141685D+01 0.151325 0.348439 Vib (V=0) 8 0.135168D+01 0.130874 0.301349 Vib (V=0) 9 0.133534D+01 0.125593 0.289188 Vib (V=0) 10 0.122373D+01 0.087686 0.201904 Vib (V=0) 11 0.118610D+01 0.074123 0.170675 Vib (V=0) 12 0.115143D+01 0.061236 0.141001 Vib (V=0) 13 0.113508D+01 0.055026 0.126702 Vib (V=0) 14 0.111933D+01 0.048957 0.112729 Vib (V=0) 15 0.108546D+01 0.035613 0.082001 Vib (V=0) 16 0.106875D+01 0.028877 0.066491 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.620934D+06 5.793045 13.338979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000996 -0.000000777 -0.000000274 2 6 -0.000000954 0.000000180 -0.000001338 3 1 -0.000000372 -0.000000674 0.000000912 4 1 0.000000382 -0.000000951 -0.000000075 5 6 0.000000387 0.000002179 0.000003299 6 6 -0.000002697 0.000000576 -0.000001351 7 1 -0.000000651 -0.000000316 0.000000391 8 1 -0.000001427 -0.000001511 0.000000099 9 6 -0.000000927 -0.000004176 -0.000000614 10 1 0.000000023 0.000001196 0.000001093 11 1 -0.000001335 0.000001329 0.000002068 12 6 0.000005892 0.000007733 -0.000006838 13 1 0.000000051 0.000000813 0.000001031 14 1 -0.000000327 -0.000000178 -0.000001342 15 6 0.000000953 -0.000001584 -0.000000716 16 1 0.000000618 -0.000000279 0.000001357 17 1 0.000000773 -0.000000160 0.000000544 18 1 0.000002164 0.000000389 0.000000534 19 8 -0.000001779 -0.000002658 0.000000028 20 1 0.000002154 0.000001480 -0.000001278 21 8 -0.000008870 -0.000001758 0.000010986 22 8 0.000006939 -0.000000853 -0.000008514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010986 RMS 0.000002928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010510 RMS 0.000001585 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 --- 0.00087 0.00217 0.00276 0.00294 0.00339 Eigenvalues --- 0.00442 0.00469 0.03333 0.03758 0.03858 Eigenvalues --- 0.04162 0.04424 0.04480 0.04536 0.04580 Eigenvalues --- 0.04616 0.04760 0.05979 0.06814 0.07004 Eigenvalues --- 0.07399 0.07758 0.09389 0.10794 0.11790 Eigenvalues --- 0.12155 0.12470 0.12704 0.12937 0.14155 Eigenvalues --- 0.14369 0.14473 0.16480 0.18165 0.18983 Eigenvalues --- 0.21729 0.23061 0.24223 0.25911 0.27629 Eigenvalues --- 0.28074 0.29107 0.31185 0.32921 0.33445 Eigenvalues --- 0.33568 0.33705 0.33938 0.34018 0.34113 Eigenvalues --- 0.34224 0.34306 0.34575 0.34699 0.34844 Eigenvalues --- 0.35519 0.36267 0.38899 0.53686 0.54395 Angle between quadratic step and forces= 77.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008869 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.06426 0.00000 0.00000 0.00000 0.00000 2.06426 R4 2.88512 0.00000 0.00000 0.00000 0.00000 2.88512 R5 2.89646 0.00000 0.00000 0.00001 0.00001 2.89646 R6 2.88706 0.00000 0.00000 0.00000 0.00000 2.88706 R7 2.70309 0.00000 0.00000 0.00001 0.00001 2.70310 R8 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R9 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R10 2.89172 0.00000 0.00000 -0.00001 -0.00001 2.89171 R11 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R12 2.06103 0.00000 0.00000 0.00001 0.00001 2.06104 R13 2.86546 0.00000 0.00000 0.00000 0.00000 2.86546 R14 2.05820 0.00000 0.00000 0.00000 0.00000 2.05819 R15 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R16 2.74109 0.00001 0.00000 0.00003 0.00003 2.74112 R17 2.06056 0.00000 0.00000 0.00000 0.00000 2.06057 R18 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R19 2.06363 0.00000 0.00000 0.00001 0.00001 2.06363 R20 1.81045 0.00000 0.00000 0.00000 0.00000 1.81045 R21 2.45936 -0.00001 0.00000 -0.00002 -0.00002 2.45934 A1 1.89651 0.00000 0.00000 0.00000 0.00000 1.89651 A2 1.89314 0.00000 0.00000 0.00000 0.00000 1.89313 A3 1.92359 0.00000 0.00000 0.00000 0.00000 1.92359 A4 1.88109 0.00000 0.00000 0.00000 0.00000 1.88110 A5 1.93756 0.00000 0.00000 0.00000 0.00000 1.93756 A6 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A7 1.90827 0.00000 0.00000 0.00000 0.00000 1.90826 A8 1.91966 0.00000 0.00000 0.00000 0.00000 1.91965 A9 1.91075 0.00000 0.00000 -0.00001 -0.00001 1.91073 A10 1.95265 0.00000 0.00000 0.00002 0.00002 1.95267 A11 1.86064 0.00000 0.00000 0.00000 0.00000 1.86063 A12 1.91076 0.00000 0.00000 0.00000 0.00000 1.91076 A13 1.86858 0.00000 0.00000 0.00000 0.00000 1.86857 A14 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A15 2.03447 0.00000 0.00000 0.00002 0.00002 2.03448 A16 1.85423 0.00000 0.00000 0.00000 0.00000 1.85422 A17 1.90329 0.00000 0.00000 -0.00001 -0.00001 1.90328 A18 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A19 1.93842 0.00000 0.00000 0.00000 0.00000 1.93842 A20 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A21 1.99960 0.00000 0.00000 0.00001 0.00001 1.99961 A22 1.85588 0.00000 0.00000 -0.00002 -0.00002 1.85586 A23 1.87461 0.00000 0.00000 0.00002 0.00002 1.87463 A24 1.87613 0.00000 0.00000 -0.00001 -0.00001 1.87612 A25 1.94594 0.00000 0.00000 0.00000 0.00000 1.94594 A26 1.95378 0.00000 0.00000 0.00003 0.00003 1.95381 A27 1.94272 -0.00001 0.00000 -0.00005 -0.00005 1.94267 A28 1.93309 0.00000 0.00000 0.00002 0.00002 1.93311 A29 1.86661 0.00000 0.00000 -0.00001 -0.00001 1.86660 A30 1.81575 0.00000 0.00000 0.00000 0.00000 1.81575 A31 1.93623 0.00000 0.00000 0.00000 0.00000 1.93623 A32 1.94347 0.00000 0.00000 0.00000 0.00000 1.94347 A33 1.92296 0.00000 0.00000 0.00001 0.00001 1.92297 A34 1.89629 0.00000 0.00000 0.00000 0.00000 1.89628 A35 1.88125 0.00000 0.00000 -0.00001 -0.00001 1.88123 A36 1.88167 0.00000 0.00000 0.00000 0.00000 1.88167 A37 1.89535 0.00000 0.00000 0.00000 0.00000 1.89535 A38 1.95158 0.00000 0.00000 -0.00001 -0.00001 1.95157 D1 1.04441 0.00000 0.00000 -0.00005 -0.00005 1.04435 D2 -3.08817 0.00000 0.00000 -0.00003 -0.00003 -3.08820 D3 -0.98798 0.00000 0.00000 -0.00004 -0.00004 -0.98802 D4 -1.05777 0.00000 0.00000 -0.00006 -0.00006 -1.05783 D5 1.09283 0.00000 0.00000 -0.00003 -0.00003 1.09280 D6 -3.09016 0.00000 0.00000 -0.00004 -0.00004 -3.09020 D7 3.13791 0.00000 0.00000 -0.00006 -0.00006 3.13784 D8 -0.99467 0.00000 0.00000 -0.00004 -0.00004 -0.99471 D9 1.10552 0.00000 0.00000 -0.00005 -0.00005 1.10547 D10 1.14924 0.00000 0.00000 -0.00007 -0.00007 1.14917 D11 -0.84456 0.00000 0.00000 -0.00006 -0.00006 -0.84462 D12 -2.99841 0.00000 0.00000 -0.00007 -0.00007 -2.99848 D13 -0.98167 0.00000 0.00000 -0.00007 -0.00007 -0.98175 D14 -2.97547 0.00000 0.00000 -0.00007 -0.00007 -2.97554 D15 1.15386 0.00000 0.00000 -0.00008 -0.00008 1.15379 D16 -3.07000 0.00000 0.00000 -0.00009 -0.00009 -3.07008 D17 1.21939 0.00000 0.00000 -0.00008 -0.00008 1.21931 D18 -0.93446 0.00000 0.00000 -0.00009 -0.00009 -0.93455 D19 -1.07384 0.00000 0.00000 -0.00007 -0.00007 -1.07391 D20 3.09498 0.00000 0.00000 -0.00007 -0.00007 3.09492 D21 1.00799 0.00000 0.00000 -0.00007 -0.00007 1.00792 D22 1.05053 0.00000 0.00000 -0.00006 -0.00006 1.05048 D23 -1.06383 0.00000 0.00000 -0.00006 -0.00006 -1.06389 D24 3.13236 0.00000 0.00000 -0.00007 -0.00007 3.13230 D25 3.10916 0.00000 0.00000 -0.00005 -0.00005 3.10911 D26 0.99480 0.00000 0.00000 -0.00005 -0.00005 0.99475 D27 -1.09219 0.00000 0.00000 -0.00006 -0.00006 -1.09225 D28 -1.03110 0.00000 0.00000 -0.00031 -0.00031 -1.03141 D29 -3.09342 0.00000 0.00000 -0.00029 -0.00029 -3.09371 D30 1.07451 0.00000 0.00000 -0.00032 -0.00032 1.07419 D31 -0.65551 0.00000 0.00000 -0.00010 -0.00010 -0.65562 D32 -2.70088 0.00000 0.00000 -0.00008 -0.00008 -2.70096 D33 1.47219 0.00000 0.00000 -0.00007 -0.00007 1.47212 D34 1.46179 0.00000 0.00000 -0.00010 -0.00010 1.46169 D35 -0.58357 0.00000 0.00000 -0.00008 -0.00008 -0.58365 D36 -2.69369 0.00000 0.00000 -0.00007 -0.00007 -2.69375 D37 -2.80389 0.00000 0.00000 -0.00011 -0.00011 -2.80400 D38 1.43393 0.00000 0.00000 -0.00009 -0.00009 1.43384 D39 -0.67618 0.00000 0.00000 -0.00008 -0.00008 -0.67626 D40 -3.07279 0.00000 0.00000 0.00000 0.00000 -3.07279 D41 -0.89633 0.00000 0.00000 0.00006 0.00006 -0.89627 D42 1.12760 0.00000 0.00000 0.00005 0.00005 1.12766 D43 -0.91066 0.00000 0.00000 0.00003 0.00003 -0.91063 D44 1.26581 0.00000 0.00000 0.00008 0.00008 1.26589 D45 -2.99345 0.00000 0.00000 0.00008 0.00008 -2.99337 D46 1.08023 0.00000 0.00000 0.00001 0.00001 1.08025 D47 -3.02649 0.00000 0.00000 0.00007 0.00007 -3.02642 D48 -1.00255 0.00000 0.00000 0.00006 0.00006 -1.00249 D49 1.22930 0.00000 0.00000 0.00013 0.00013 1.22943 D50 -0.90014 0.00000 0.00000 0.00016 0.00016 -0.89997 D51 -2.94678 0.00000 0.00000 0.00014 0.00014 -2.94664 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.314121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5267 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5327 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5278 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4304 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0919 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5302 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5163 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0861 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4505 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.092 -DE/DX = 0.0 ! ! R20 R(19,20) 0.958 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3014 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6622 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4688 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2138 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.7788 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.014 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6192 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3356 -DE/DX = 0.0 ! ! A8 A(2,5,15) 109.9883 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.4778 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8787 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.6067 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4782 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0615 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.4156 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.5664 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2395 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0506 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0225 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.063 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.5903 -DE/DX = 0.0 ! ! A21 A(6,9,12) 114.5686 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3342 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.4074 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.4942 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.4943 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9431 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.3098 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.758 -DE/DX = 0.0 ! ! A29 A(13,12,21) 106.9489 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.0346 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.9378 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.3524 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1777 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6491 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7875 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8118 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.5958 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.8173 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.8401 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.9393 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.6073 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.6059 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.6148 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -177.0533 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.7888 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9905 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 63.3414 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 65.8465 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -48.3899 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -171.7963 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -56.2457 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -170.4822 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 66.1114 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -175.8979 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 69.8657 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -53.5407 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.5265 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.3294 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.7536 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.1912 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.9529 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.4713 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 178.1418 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 56.9977 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -62.5781 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -59.0777 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -177.2399 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.565 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -37.5582 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -154.7491 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 84.3505 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 83.7545 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -33.4364 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -154.3368 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -160.6509 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 82.1582 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -38.7423 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -176.0581 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -51.3559 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 64.607 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -52.1769 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 72.5253 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -171.5118 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 61.8929 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -173.4049 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -57.442 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 70.4339 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -51.574 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 17:49:54 2018.