Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182098/Gau-38790.inp" -scrdir="/scratch/8182098/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 38797. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-avtz-r63.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.34167 -1.48576 1.41541 6 2.22197 -0.39595 1.39502 1 1.95961 -0.05928 2.40453 1 3.18135 0.05827 1.12892 6 1.13716 0.01679 0.39326 6 -0.17381 -0.74056 0.70003 1 -0.45559 -0.5398 1.74166 1 0.03815 -1.81467 0.6358 6 -1.37649 -0.43576 -0.19615 1 -1.07228 -0.12022 -1.19674 6 -2.38767 -1.57272 -0.26705 1 -2.69017 -1.89389 0.73675 1 -1.94346 -2.42884 -0.78724 1 -3.27657 -1.25494 -0.82 6 0.96931 1.53883 0.34804 1 0.59686 1.90749 1.30995 1 0.26244 1.84061 -0.42944 1 1.93031 2.01748 0.14072 8 1.45672 -0.49847 -0.93026 8 2.65447 0.16479 -1.43337 1 3.23908 -0.60578 -1.5462 8 -2.03917 0.74293 0.41316 8 -2.87879 1.3302 -0.42116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5332 estimate D2E/DX2 ! ! R5 R(5,6) 1.5448 estimate D2E/DX2 ! ! R6 R(5,15) 1.5319 estimate D2E/DX2 ! ! R7 R(5,19) 1.4558 estimate D2E/DX2 ! ! R8 R(6,7) 1.0976 estimate D2E/DX2 ! ! R9 R(6,8) 1.0967 estimate D2E/DX2 ! ! R10 R(6,9) 1.5305 estimate D2E/DX2 ! ! R11 R(9,10) 1.0924 estimate D2E/DX2 ! ! R12 R(9,11) 1.5232 estimate D2E/DX2 ! ! R13 R(9,22) 1.4831 estimate D2E/DX2 ! ! R14 R(11,12) 1.0965 estimate D2E/DX2 ! ! R15 R(11,13) 1.0958 estimate D2E/DX2 ! ! R16 R(11,14) 1.094 estimate D2E/DX2 ! ! R17 R(15,16) 1.0954 estimate D2E/DX2 ! ! R18 R(15,17) 1.0933 estimate D2E/DX2 ! ! R19 R(15,18) 1.0934 estimate D2E/DX2 ! ! R20 R(19,20) 1.4586 estimate D2E/DX2 ! ! R21 R(20,21) 0.9738 estimate D2E/DX2 ! ! R22 R(22,23) 1.3213 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3176 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7434 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.912 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.8379 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.4718 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4683 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.7995 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.3628 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.086 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.5763 estimate D2E/DX2 ! ! A11 A(6,5,19) 101.1455 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.4182 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.4607 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7286 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.9335 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5195 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.5136 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.2176 estimate D2E/DX2 ! ! A19 A(6,9,10) 112.0262 estimate D2E/DX2 ! ! A20 A(6,9,11) 113.5941 estimate D2E/DX2 ! ! A21 A(6,9,22) 105.5937 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.9677 estimate D2E/DX2 ! ! A23 A(10,9,22) 105.7344 estimate D2E/DX2 ! ! A24 A(11,9,22) 108.4037 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.0488 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.6415 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.2482 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.5162 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.883 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.4432 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.2255 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.4747 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.134 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.1649 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5426 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2145 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.4439 estimate D2E/DX2 ! ! A38 A(19,20,21) 99.9693 estimate D2E/DX2 ! ! A39 A(9,22,23) 112.1927 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.7908 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.5338 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.7208 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.3267 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.3486 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -176.8383 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.4408 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.8839 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.9292 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 56.202 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -58.7233 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 179.2329 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -69.2153 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 175.8594 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.8155 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 172.4945 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 57.5692 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -64.4747 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.0574 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.8125 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.6811 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.5215 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.6087 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.2599 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 172.3204 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 52.1902 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -67.9412 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -66.8941 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 177.0249 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 56.4722 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 28.0004 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 154.722 estimate D2E/DX2 ! ! D33 D(5,6,9,22) -86.6207 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 151.004 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -82.2744 estimate D2E/DX2 ! ! D36 D(7,6,9,22) 36.3829 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -93.7888 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 32.9328 estimate D2E/DX2 ! ! D39 D(8,6,9,22) 151.5901 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 52.4407 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -67.4701 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 173.2097 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 179.7155 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 59.8048 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -59.5154 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -64.5902 estimate D2E/DX2 ! ! D47 D(22,9,11,13) 175.4991 estimate D2E/DX2 ! ! D48 D(22,9,11,14) 56.1789 estimate D2E/DX2 ! ! D49 D(6,9,22,23) 163.7065 estimate D2E/DX2 ! ! D50 D(10,9,22,23) 44.8152 estimate D2E/DX2 ! ! D51 D(11,9,22,23) -74.2335 estimate D2E/DX2 ! ! D52 D(5,19,20,21) 119.6584 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.341671 -1.485763 1.415411 2 6 0 2.221966 -0.395947 1.395019 3 1 0 1.959607 -0.059277 2.404529 4 1 0 3.181346 0.058265 1.128924 5 6 0 1.137165 0.016787 0.393260 6 6 0 -0.173810 -0.740559 0.700028 7 1 0 -0.455586 -0.539798 1.741659 8 1 0 0.038154 -1.814667 0.635797 9 6 0 -1.376492 -0.435758 -0.196152 10 1 0 -1.072282 -0.120224 -1.196740 11 6 0 -2.387673 -1.572721 -0.267049 12 1 0 -2.690170 -1.893888 0.736754 13 1 0 -1.943459 -2.428840 -0.787240 14 1 0 -3.276565 -1.254940 -0.819997 15 6 0 0.969311 1.538829 0.348044 16 1 0 0.596864 1.907486 1.309948 17 1 0 0.262441 1.840611 -0.429441 18 1 0 1.930305 2.017476 0.140715 19 8 0 1.456715 -0.498472 -0.930259 20 8 0 2.654465 0.164791 -1.433373 21 1 0 3.239083 -0.605775 -1.546203 22 8 0 -2.039170 0.742930 0.413162 23 8 0 -2.878787 1.330195 -0.421158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096560 0.000000 3 H 1.777411 1.096033 0.000000 4 H 1.780773 1.094315 1.770206 0.000000 5 C 2.180203 1.533187 2.174258 2.172924 0.000000 6 C 2.719328 2.518236 2.814416 3.475506 1.544777 7 H 2.970847 2.703727 2.550187 3.736362 2.159820 8 H 2.454010 2.712604 3.146711 3.691978 2.149622 9 C 4.186213 3.934757 4.246744 4.772187 2.621197 10 H 4.510333 4.200632 4.707994 4.851177 2.725533 11 C 5.020451 5.039448 5.322282 5.968486 3.922630 12 H 5.093777 5.177472 5.269506 6.199952 4.291522 13 H 4.909522 5.123053 5.571009 6.010075 4.106692 14 H 6.051025 5.989825 6.264557 6.872221 4.750820 15 C 3.488668 2.531533 2.786352 2.773976 1.531937 16 H 3.817016 2.820283 2.631223 3.183070 2.169559 17 H 4.334909 3.488636 3.810687 3.758359 2.183647 18 H 3.750567 2.735499 3.072233 2.525900 2.166935 19 O 2.694450 2.450110 3.400971 2.743090 1.455784 20 O 3.307225 2.915696 3.906728 2.618075 2.379221 21 H 3.217279 3.119189 4.188556 2.756916 2.926971 22 O 5.016308 4.518668 4.538645 5.313649 3.258341 23 O 6.209331 5.682935 5.772798 6.383242 4.303044 6 7 8 9 10 6 C 0.000000 7 H 1.097587 0.000000 8 H 1.096705 1.758409 0.000000 9 C 1.530518 2.148023 2.143537 0.000000 10 H 2.188560 3.031591 2.731739 1.092374 0.000000 11 C 2.555175 2.972339 2.599674 1.523220 2.168946 12 H 2.768318 2.799421 2.731340 2.173064 3.082506 13 H 2.862502 3.489638 2.515757 2.154811 2.501269 14 H 3.493158 3.877039 3.663331 2.161138 2.507664 15 C 2.574146 2.879789 3.492247 3.114151 3.050724 16 H 2.824550 2.698745 3.823749 3.413688 3.630584 17 H 2.851044 3.300846 3.813934 2.814672 2.493012 18 H 3.513814 3.846446 4.302402 4.131191 3.920979 19 O 2.318416 3.285993 2.489421 2.927441 2.570974 20 O 3.656528 4.499966 3.878763 4.259107 3.745113 21 H 4.087977 4.946207 4.058139 4.811972 4.352672 22 O 2.400542 2.432701 3.302445 1.483142 2.066807 23 O 3.586360 3.747873 4.417675 2.329401 2.443093 11 12 13 14 15 11 C 0.000000 12 H 1.096482 0.000000 13 H 1.095840 1.779412 0.000000 14 H 1.094013 1.782018 1.776594 0.000000 15 C 4.618379 5.032538 5.051287 5.215067 0.000000 16 H 4.848322 5.058022 5.445655 5.435168 1.095392 17 H 4.324386 4.901470 4.818945 4.718001 1.093261 18 H 5.630339 6.082994 5.969663 6.224401 1.093434 19 O 4.046378 4.682176 3.912539 4.794616 2.454020 20 O 5.459159 6.124764 5.318394 6.129354 2.810902 21 H 5.850778 6.482836 5.546020 6.588054 3.652309 22 O 2.438520 2.735201 3.392676 2.653924 3.112660 23 O 2.948197 3.430896 3.890912 2.645793 3.929766 16 17 18 19 20 16 H 0.000000 17 H 1.772508 0.000000 18 H 1.776870 1.771477 0.000000 19 O 3.398015 2.673653 2.775116 0.000000 20 O 3.846624 3.088370 2.536652 1.458645 0.000000 21 H 4.631997 4.011528 3.382313 1.888845 0.973797 22 O 3.018127 2.685572 4.177969 3.945513 5.076824 23 O 3.925575 3.182437 4.890340 4.732841 5.744530 21 22 23 21 H 0.000000 22 O 5.789479 0.000000 23 O 6.514756 1.321335 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.341671 -1.485763 1.415411 2 6 0 2.221966 -0.395947 1.395019 3 1 0 1.959607 -0.059277 2.404529 4 1 0 3.181346 0.058265 1.128924 5 6 0 1.137165 0.016787 0.393260 6 6 0 -0.173810 -0.740559 0.700028 7 1 0 -0.455586 -0.539798 1.741659 8 1 0 0.038154 -1.814667 0.635797 9 6 0 -1.376492 -0.435758 -0.196152 10 1 0 -1.072282 -0.120224 -1.196740 11 6 0 -2.387673 -1.572721 -0.267049 12 1 0 -2.690170 -1.893888 0.736754 13 1 0 -1.943459 -2.428840 -0.787240 14 1 0 -3.276565 -1.254940 -0.819997 15 6 0 0.969311 1.538829 0.348044 16 1 0 0.596864 1.907486 1.309948 17 1 0 0.262441 1.840611 -0.429441 18 1 0 1.930305 2.017476 0.140715 19 8 0 1.456715 -0.498472 -0.930259 20 8 0 2.654465 0.164791 -1.433373 21 1 0 3.239083 -0.605775 -1.546203 22 8 0 -2.039170 0.742930 0.413162 23 8 0 -2.878787 1.330195 -0.421158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0682006 0.7351486 0.7020722 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 594.3786115604 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 594.3631569563 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.182575609 A.U. after 19 cycles NFock= 19 Conv=0.78D-08 -V/T= 2.0065 = 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36747 -19.32053 -19.31619 -19.31518 -10.36368 Alpha occ. eigenvalues -- -10.35953 -10.30730 -10.29198 -10.28645 -10.27760 Alpha occ. eigenvalues -- -1.28801 -1.22210 -1.02834 -0.98583 -0.89182 Alpha occ. eigenvalues -- -0.86141 -0.80197 -0.79732 -0.70802 -0.66853 Alpha occ. eigenvalues -- -0.62136 -0.60714 -0.59359 -0.58659 -0.55979 Alpha occ. eigenvalues -- -0.55758 -0.52777 -0.51008 -0.50474 -0.48974 Alpha occ. eigenvalues -- -0.48299 -0.47884 -0.46836 -0.46759 -0.44874 Alpha occ. eigenvalues -- -0.43498 -0.41917 -0.39949 -0.36662 -0.36355 Alpha occ. eigenvalues -- -0.35556 Alpha virt. eigenvalues -- 0.02517 0.03295 0.03676 0.04188 0.05139 Alpha virt. eigenvalues -- 0.05244 0.05548 0.05960 0.06470 0.07416 Alpha virt. eigenvalues -- 0.07822 0.07982 0.08338 0.08784 0.10273 Alpha virt. eigenvalues -- 0.10640 0.11048 0.11938 0.12351 0.12703 Alpha virt. eigenvalues -- 0.12904 0.13009 0.13341 0.13822 0.14223 Alpha virt. eigenvalues -- 0.14368 0.14594 0.14866 0.15248 0.15726 Alpha virt. eigenvalues -- 0.16772 0.16957 0.17542 0.18053 0.18327 Alpha virt. eigenvalues -- 0.18757 0.19333 0.19843 0.20191 0.20412 Alpha virt. eigenvalues -- 0.20876 0.21436 0.21883 0.22291 0.22644 Alpha virt. eigenvalues -- 0.23095 0.23507 0.23906 0.24474 0.24901 Alpha virt. eigenvalues -- 0.25350 0.26159 0.26507 0.27255 0.27522 Alpha virt. eigenvalues -- 0.27736 0.28108 0.28468 0.28920 0.29260 Alpha virt. eigenvalues -- 0.30158 0.30866 0.31365 0.31890 0.32642 Alpha virt. eigenvalues -- 0.32927 0.33527 0.33749 0.33995 0.34409 Alpha virt. eigenvalues -- 0.34851 0.35383 0.35823 0.36068 0.36410 Alpha virt. eigenvalues -- 0.36951 0.37384 0.37445 0.38300 0.38364 Alpha virt. eigenvalues -- 0.38821 0.39285 0.40071 0.40173 0.40695 Alpha virt. eigenvalues -- 0.40818 0.40929 0.41500 0.41728 0.42358 Alpha virt. eigenvalues -- 0.42726 0.43368 0.43958 0.44199 0.44510 Alpha virt. eigenvalues -- 0.45029 0.45293 0.45621 0.46299 0.47247 Alpha virt. eigenvalues -- 0.47477 0.47696 0.47777 0.48451 0.48979 Alpha virt. eigenvalues -- 0.49322 0.49705 0.50192 0.50758 0.50991 Alpha virt. eigenvalues -- 0.51404 0.52115 0.52490 0.53023 0.53694 Alpha virt. eigenvalues -- 0.54330 0.54641 0.54909 0.55617 0.56170 Alpha virt. eigenvalues -- 0.56392 0.56454 0.57371 0.57666 0.58484 Alpha virt. eigenvalues -- 0.59476 0.59979 0.60739 0.61072 0.62004 Alpha virt. eigenvalues -- 0.62515 0.62988 0.63394 0.64525 0.64560 Alpha virt. eigenvalues -- 0.65401 0.65978 0.66254 0.66892 0.67782 Alpha virt. eigenvalues -- 0.68417 0.69198 0.69816 0.70139 0.71310 Alpha virt. eigenvalues -- 0.72037 0.72970 0.73638 0.73784 0.74376 Alpha virt. eigenvalues -- 0.75166 0.75268 0.76018 0.76562 0.76985 Alpha virt. eigenvalues -- 0.77899 0.78471 0.78880 0.79496 0.80200 Alpha virt. eigenvalues -- 0.80952 0.81348 0.81906 0.82241 0.83086 Alpha virt. eigenvalues -- 0.83310 0.83558 0.84336 0.85227 0.85382 Alpha virt. eigenvalues -- 0.85962 0.86518 0.87665 0.87923 0.88007 Alpha virt. eigenvalues -- 0.89367 0.89735 0.90031 0.90418 0.90987 Alpha virt. eigenvalues -- 0.91087 0.92053 0.92187 0.92556 0.93157 Alpha virt. eigenvalues -- 0.93846 0.94787 0.94957 0.95521 0.95898 Alpha virt. eigenvalues -- 0.96987 0.97833 0.98336 0.98734 0.98916 Alpha virt. eigenvalues -- 0.99731 1.00206 1.00745 1.01127 1.01695 Alpha virt. eigenvalues -- 1.02488 1.02819 1.03386 1.03816 1.04612 Alpha virt. eigenvalues -- 1.04993 1.06008 1.06222 1.06592 1.07619 Alpha virt. eigenvalues -- 1.07850 1.08128 1.08853 1.09293 1.10202 Alpha virt. eigenvalues -- 1.10675 1.11280 1.11593 1.12975 1.13242 Alpha virt. eigenvalues -- 1.13493 1.14305 1.15460 1.15853 1.17148 Alpha virt. eigenvalues -- 1.17688 1.18238 1.18757 1.19101 1.19680 Alpha virt. eigenvalues -- 1.20825 1.21381 1.22307 1.23159 1.23921 Alpha virt. eigenvalues -- 1.24185 1.24716 1.25160 1.26008 1.26869 Alpha virt. eigenvalues -- 1.27609 1.29820 1.30099 1.30463 1.30947 Alpha virt. eigenvalues -- 1.31276 1.32354 1.32557 1.33709 1.34675 Alpha virt. eigenvalues -- 1.35597 1.35823 1.36631 1.38415 1.38708 Alpha virt. eigenvalues -- 1.39638 1.39907 1.40078 1.40398 1.41465 Alpha virt. eigenvalues -- 1.42359 1.42758 1.43742 1.43770 1.44980 Alpha virt. eigenvalues -- 1.45626 1.46452 1.47651 1.47860 1.48015 Alpha virt. eigenvalues -- 1.48160 1.49876 1.50578 1.51140 1.51882 Alpha virt. eigenvalues -- 1.52196 1.52475 1.53511 1.54454 1.55338 Alpha virt. eigenvalues -- 1.56066 1.56750 1.57194 1.57526 1.58209 Alpha virt. eigenvalues -- 1.58703 1.59739 1.59882 1.60397 1.61034 Alpha virt. eigenvalues -- 1.61375 1.61787 1.62699 1.63424 1.63517 Alpha virt. eigenvalues -- 1.64172 1.65241 1.65640 1.66758 1.67802 Alpha virt. eigenvalues -- 1.68209 1.68872 1.69772 1.70246 1.70275 Alpha virt. eigenvalues -- 1.71563 1.72341 1.72372 1.73022 1.74011 Alpha virt. eigenvalues -- 1.75110 1.75805 1.76932 1.77432 1.77559 Alpha virt. eigenvalues -- 1.78157 1.79533 1.80232 1.81297 1.81863 Alpha virt. eigenvalues -- 1.82184 1.83033 1.83904 1.84421 1.86159 Alpha virt. eigenvalues -- 1.86557 1.86637 1.87791 1.88702 1.89250 Alpha virt. eigenvalues -- 1.89371 1.89808 1.90516 1.92220 1.93181 Alpha virt. eigenvalues -- 1.94597 1.95230 1.95813 1.96794 1.97476 Alpha virt. eigenvalues -- 1.97645 1.99422 1.99977 2.01476 2.02259 Alpha virt. eigenvalues -- 2.02537 2.04069 2.05062 2.05562 2.06562 Alpha virt. eigenvalues -- 2.07402 2.08877 2.09874 2.10690 2.11239 Alpha virt. eigenvalues -- 2.11870 2.12433 2.12864 2.13926 2.14386 Alpha virt. eigenvalues -- 2.15103 2.15943 2.16544 2.17503 2.18726 Alpha virt. eigenvalues -- 2.19623 2.20679 2.21102 2.21518 2.23147 Alpha virt. eigenvalues -- 2.23480 2.25298 2.25838 2.26599 2.27071 Alpha virt. eigenvalues -- 2.27964 2.29056 2.29806 2.31385 2.32246 Alpha virt. eigenvalues -- 2.33612 2.34779 2.36982 2.37516 2.38399 Alpha virt. eigenvalues -- 2.39277 2.39784 2.40194 2.42768 2.42866 Alpha virt. eigenvalues -- 2.44240 2.45072 2.46386 2.46994 2.48516 Alpha virt. eigenvalues -- 2.50688 2.51533 2.52118 2.52944 2.55067 Alpha virt. eigenvalues -- 2.56665 2.58019 2.59338 2.60439 2.61832 Alpha virt. eigenvalues -- 2.63439 2.64268 2.66752 2.66992 2.70004 Alpha virt. eigenvalues -- 2.70654 2.72993 2.73922 2.75087 2.75725 Alpha virt. eigenvalues -- 2.78147 2.81582 2.81707 2.83248 2.83883 Alpha virt. eigenvalues -- 2.86688 2.88952 2.91691 2.93504 2.95917 Alpha virt. eigenvalues -- 2.96806 2.98776 3.00025 3.00604 3.01713 Alpha virt. eigenvalues -- 3.05439 3.06969 3.09840 3.10528 3.12815 Alpha virt. eigenvalues -- 3.15487 3.16789 3.17697 3.21800 3.22979 Alpha virt. eigenvalues -- 3.23840 3.25196 3.26847 3.28654 3.30793 Alpha virt. eigenvalues -- 3.31857 3.32708 3.33655 3.35618 3.35909 Alpha virt. eigenvalues -- 3.37701 3.39818 3.40687 3.41013 3.43314 Alpha virt. eigenvalues -- 3.44071 3.44767 3.45520 3.46754 3.48477 Alpha virt. eigenvalues -- 3.49076 3.52455 3.53039 3.53684 3.54826 Alpha virt. eigenvalues -- 3.55811 3.56243 3.56685 3.57865 3.58696 Alpha virt. eigenvalues -- 3.59615 3.59742 3.61459 3.62105 3.62998 Alpha virt. eigenvalues -- 3.64229 3.65667 3.67403 3.68024 3.68789 Alpha virt. eigenvalues -- 3.71070 3.71758 3.72137 3.72585 3.73166 Alpha virt. eigenvalues -- 3.73571 3.75160 3.77574 3.78876 3.79452 Alpha virt. eigenvalues -- 3.80396 3.80564 3.82134 3.84363 3.85709 Alpha virt. eigenvalues -- 3.86832 3.87356 3.87989 3.89494 3.91374 Alpha virt. eigenvalues -- 3.91908 3.93138 3.93747 3.95640 3.96294 Alpha virt. eigenvalues -- 3.97927 3.98921 3.99131 4.01209 4.01795 Alpha virt. eigenvalues -- 4.02109 4.03120 4.03586 4.05122 4.06576 Alpha virt. eigenvalues -- 4.07420 4.08238 4.08595 4.12153 4.12793 Alpha virt. eigenvalues -- 4.13834 4.15678 4.16167 4.17567 4.18167 Alpha virt. eigenvalues -- 4.19280 4.20060 4.20231 4.22718 4.23657 Alpha virt. eigenvalues -- 4.25529 4.26602 4.28729 4.30386 4.30900 Alpha virt. eigenvalues -- 4.31609 4.32938 4.33620 4.34524 4.36078 Alpha virt. eigenvalues -- 4.38104 4.39650 4.41767 4.43082 4.44410 Alpha virt. eigenvalues -- 4.45936 4.46763 4.47455 4.48418 4.50281 Alpha virt. eigenvalues -- 4.51546 4.52456 4.53769 4.55428 4.56615 Alpha virt. eigenvalues -- 4.57129 4.59057 4.60039 4.61085 4.61746 Alpha virt. eigenvalues -- 4.62461 4.64162 4.65653 4.66101 4.67063 Alpha virt. eigenvalues -- 4.68962 4.70100 4.71975 4.72966 4.74024 Alpha virt. eigenvalues -- 4.74985 4.76538 4.76876 4.78058 4.80864 Alpha virt. eigenvalues -- 4.82388 4.83949 4.86278 4.87225 4.89270 Alpha virt. eigenvalues -- 4.90276 4.91991 4.95129 4.95897 4.96701 Alpha virt. eigenvalues -- 4.99002 5.00561 5.02488 5.03931 5.04790 Alpha virt. eigenvalues -- 5.05665 5.05799 5.08214 5.09681 5.10100 Alpha virt. eigenvalues -- 5.11685 5.13499 5.14302 5.16314 5.16978 Alpha virt. eigenvalues -- 5.17759 5.19532 5.20509 5.21404 5.22654 Alpha virt. eigenvalues -- 5.24003 5.25887 5.26250 5.27766 5.30355 Alpha virt. eigenvalues -- 5.30465 5.32622 5.34689 5.35572 5.37643 Alpha virt. eigenvalues -- 5.38864 5.41576 5.44592 5.45423 5.46669 Alpha virt. eigenvalues -- 5.50187 5.50533 5.50942 5.53291 5.55450 Alpha virt. eigenvalues -- 5.57945 5.60909 5.61591 5.63047 5.65702 Alpha virt. eigenvalues -- 5.66542 5.75918 5.77170 5.80727 5.81200 Alpha virt. eigenvalues -- 5.84271 5.86069 5.86711 5.88027 5.90523 Alpha virt. eigenvalues -- 5.90865 5.91839 5.94705 5.97983 6.00003 Alpha virt. eigenvalues -- 6.01600 6.03524 6.04500 6.07743 6.09616 Alpha virt. eigenvalues -- 6.13731 6.21561 6.22903 6.25100 6.27343 Alpha virt. eigenvalues -- 6.28258 6.34256 6.38541 6.39222 6.43938 Alpha virt. eigenvalues -- 6.44230 6.47150 6.48821 6.50840 6.56161 Alpha virt. eigenvalues -- 6.58099 6.60740 6.62470 6.63637 6.66169 Alpha virt. eigenvalues -- 6.67955 6.69165 6.71351 6.72271 6.74531 Alpha virt. eigenvalues -- 6.75856 6.78849 6.80265 6.80701 6.84214 Alpha virt. eigenvalues -- 6.88133 6.91122 6.93161 6.96607 6.98283 Alpha virt. eigenvalues -- 6.99232 7.01679 7.06099 7.10455 7.13732 Alpha virt. eigenvalues -- 7.14749 7.17855 7.20510 7.21940 7.27697 Alpha virt. eigenvalues -- 7.29835 7.38231 7.40380 7.45223 7.52550 Alpha virt. eigenvalues -- 7.59207 7.73987 7.80324 7.87640 7.93036 Alpha virt. eigenvalues -- 8.15535 8.30097 8.37537 13.28511 15.12155 Alpha virt. eigenvalues -- 15.36521 15.88636 17.35178 17.62069 17.75325 Alpha virt. eigenvalues -- 18.30237 18.45249 19.50262 Beta occ. eigenvalues -- -19.35865 -19.31618 -19.31518 -19.30360 -10.36369 Beta occ. eigenvalues -- -10.35987 -10.30729 -10.29172 -10.28645 -10.27760 Beta occ. eigenvalues -- -1.25928 -1.22209 -1.02790 -0.96035 -0.88632 Beta occ. eigenvalues -- -0.84939 -0.80129 -0.79715 -0.70188 -0.66810 Beta occ. eigenvalues -- -0.61506 -0.59858 -0.58686 -0.56857 -0.55621 Beta occ. eigenvalues -- -0.53556 -0.51902 -0.50539 -0.50233 -0.48252 Beta occ. eigenvalues -- -0.47972 -0.47328 -0.46779 -0.45628 -0.44313 Beta occ. eigenvalues -- -0.43151 -0.41214 -0.39941 -0.35586 -0.34695 Beta virt. eigenvalues -- -0.03152 0.02519 0.03314 0.03687 0.04217 Beta virt. eigenvalues -- 0.05160 0.05275 0.05562 0.06023 0.06466 Beta virt. eigenvalues -- 0.07474 0.07867 0.08038 0.08363 0.08836 Beta virt. eigenvalues -- 0.10274 0.10677 0.11087 0.11978 0.12377 Beta virt. eigenvalues -- 0.12750 0.13003 0.13108 0.13373 0.13839 Beta virt. eigenvalues -- 0.14297 0.14399 0.14615 0.14874 0.15489 Beta virt. eigenvalues -- 0.15773 0.16813 0.17001 0.17630 0.18148 Beta virt. eigenvalues -- 0.18394 0.18831 0.19466 0.19909 0.20298 Beta virt. eigenvalues -- 0.20392 0.20910 0.21495 0.22135 0.22595 Beta virt. eigenvalues -- 0.22988 0.23215 0.23595 0.24111 0.24541 Beta virt. eigenvalues -- 0.24997 0.25429 0.26236 0.26579 0.27304 Beta virt. eigenvalues -- 0.27531 0.27781 0.28205 0.28589 0.28995 Beta virt. eigenvalues -- 0.29393 0.30282 0.30932 0.31437 0.31946 Beta virt. eigenvalues -- 0.32675 0.32983 0.33573 0.33811 0.34008 Beta virt. eigenvalues -- 0.34413 0.34911 0.35387 0.35859 0.36113 Beta virt. eigenvalues -- 0.36437 0.36972 0.37392 0.37458 0.38324 Beta virt. eigenvalues -- 0.38374 0.38852 0.39307 0.40106 0.40204 Beta virt. eigenvalues -- 0.40741 0.40823 0.40947 0.41533 0.41804 Beta virt. eigenvalues -- 0.42398 0.42758 0.43375 0.43989 0.44210 Beta virt. eigenvalues -- 0.44532 0.45070 0.45363 0.45642 0.46351 Beta virt. eigenvalues -- 0.47276 0.47480 0.47774 0.47807 0.48469 Beta virt. eigenvalues -- 0.48993 0.49325 0.49730 0.50210 0.50777 Beta virt. eigenvalues -- 0.51002 0.51420 0.52130 0.52521 0.53046 Beta virt. eigenvalues -- 0.53768 0.54357 0.54654 0.54962 0.55664 Beta virt. eigenvalues -- 0.56181 0.56402 0.56497 0.57387 0.57715 Beta virt. eigenvalues -- 0.58506 0.59509 0.60009 0.60783 0.61111 Beta virt. eigenvalues -- 0.62052 0.62531 0.63055 0.63452 0.64540 Beta virt. eigenvalues -- 0.64582 0.65423 0.66038 0.66356 0.66960 Beta virt. eigenvalues -- 0.67842 0.68545 0.69249 0.69833 0.70175 Beta virt. eigenvalues -- 0.71322 0.72048 0.72998 0.73690 0.73815 Beta virt. eigenvalues -- 0.74412 0.75182 0.75487 0.76083 0.76624 Beta virt. eigenvalues -- 0.77062 0.77944 0.78544 0.79134 0.79561 Beta virt. eigenvalues -- 0.80237 0.81026 0.81472 0.81982 0.82327 Beta virt. eigenvalues -- 0.83184 0.83354 0.83631 0.84570 0.85291 Beta virt. eigenvalues -- 0.85601 0.86030 0.86560 0.87693 0.88016 Beta virt. eigenvalues -- 0.88073 0.89418 0.89808 0.90054 0.90454 Beta virt. eigenvalues -- 0.91033 0.91205 0.92103 0.92252 0.92602 Beta virt. eigenvalues -- 0.93193 0.93917 0.94807 0.94979 0.95664 Beta virt. eigenvalues -- 0.96067 0.97119 0.97902 0.98435 0.98753 Beta virt. eigenvalues -- 0.99020 0.99814 1.00264 1.00874 1.01150 Beta virt. eigenvalues -- 1.01776 1.02504 1.02873 1.03457 1.03854 Beta virt. eigenvalues -- 1.04691 1.05029 1.06072 1.06249 1.06636 Beta virt. eigenvalues -- 1.07770 1.07965 1.08137 1.08984 1.09319 Beta virt. eigenvalues -- 1.10284 1.10716 1.11316 1.11665 1.13019 Beta virt. eigenvalues -- 1.13266 1.13514 1.14342 1.15493 1.15873 Beta virt. eigenvalues -- 1.17191 1.17743 1.18289 1.18799 1.19129 Beta virt. eigenvalues -- 1.19733 1.20883 1.21415 1.22410 1.23234 Beta virt. eigenvalues -- 1.23956 1.24216 1.24727 1.25215 1.26051 Beta virt. eigenvalues -- 1.26906 1.27691 1.29880 1.30148 1.30502 Beta virt. eigenvalues -- 1.31006 1.31303 1.32373 1.32616 1.33818 Beta virt. eigenvalues -- 1.34776 1.35678 1.35845 1.36673 1.38483 Beta virt. eigenvalues -- 1.38761 1.39752 1.40088 1.40134 1.40476 Beta virt. eigenvalues -- 1.41524 1.42420 1.42912 1.43758 1.43983 Beta virt. eigenvalues -- 1.45346 1.45658 1.46537 1.47757 1.47906 Beta virt. eigenvalues -- 1.48100 1.48281 1.49916 1.50619 1.51232 Beta virt. eigenvalues -- 1.51949 1.52247 1.52557 1.53536 1.54543 Beta virt. eigenvalues -- 1.55398 1.56104 1.56776 1.57254 1.57611 Beta virt. eigenvalues -- 1.58254 1.58748 1.59817 1.59925 1.60441 Beta virt. eigenvalues -- 1.61088 1.61398 1.61892 1.62733 1.63475 Beta virt. eigenvalues -- 1.63605 1.64207 1.65268 1.65686 1.66791 Beta virt. eigenvalues -- 1.67847 1.68279 1.68921 1.69821 1.70283 Beta virt. eigenvalues -- 1.70355 1.71624 1.72426 1.72457 1.73074 Beta virt. eigenvalues -- 1.74062 1.75192 1.75860 1.77009 1.77495 Beta virt. eigenvalues -- 1.77676 1.78245 1.79599 1.80273 1.81330 Beta virt. eigenvalues -- 1.82014 1.82270 1.83065 1.83944 1.84521 Beta virt. eigenvalues -- 1.86223 1.86612 1.86710 1.87851 1.88764 Beta virt. eigenvalues -- 1.89297 1.89429 1.89872 1.90538 1.92314 Beta virt. eigenvalues -- 1.93225 1.94641 1.95256 1.95846 1.97010 Beta virt. eigenvalues -- 1.97529 1.97692 1.99727 2.00047 2.01655 Beta virt. eigenvalues -- 2.02389 2.02647 2.04168 2.05132 2.05843 Beta virt. eigenvalues -- 2.06710 2.07519 2.08967 2.10040 2.10813 Beta virt. eigenvalues -- 2.11557 2.12508 2.12599 2.13154 2.14054 Beta virt. eigenvalues -- 2.14886 2.15454 2.16169 2.16928 2.18126 Beta virt. eigenvalues -- 2.18817 2.19759 2.20963 2.21273 2.21828 Beta virt. eigenvalues -- 2.23544 2.23980 2.25553 2.26063 2.26690 Beta virt. eigenvalues -- 2.27546 2.28415 2.29217 2.30047 2.31610 Beta virt. eigenvalues -- 2.32510 2.33999 2.35098 2.37104 2.37990 Beta virt. eigenvalues -- 2.38492 2.39411 2.39960 2.40420 2.42896 Beta virt. eigenvalues -- 2.43138 2.44286 2.45199 2.46679 2.47367 Beta virt. eigenvalues -- 2.48871 2.50891 2.51674 2.52350 2.53149 Beta virt. eigenvalues -- 2.55344 2.56812 2.58194 2.59626 2.60677 Beta virt. eigenvalues -- 2.62136 2.63601 2.64418 2.66969 2.67361 Beta virt. eigenvalues -- 2.70133 2.70836 2.73334 2.74168 2.75323 Beta virt. eigenvalues -- 2.75856 2.78299 2.81729 2.81810 2.83337 Beta virt. eigenvalues -- 2.84129 2.87010 2.89234 2.91855 2.93662 Beta virt. eigenvalues -- 2.96079 2.97018 2.98988 3.00121 3.00786 Beta virt. eigenvalues -- 3.01869 3.05653 3.07145 3.09950 3.11076 Beta virt. eigenvalues -- 3.12899 3.15655 3.16986 3.17818 3.22128 Beta virt. eigenvalues -- 3.23115 3.23932 3.25499 3.27357 3.29128 Beta virt. eigenvalues -- 3.30878 3.31995 3.32943 3.34177 3.35745 Beta virt. eigenvalues -- 3.36001 3.38125 3.39902 3.40724 3.41044 Beta virt. eigenvalues -- 3.43423 3.44151 3.44835 3.45601 3.46809 Beta virt. eigenvalues -- 3.48543 3.49167 3.52507 3.53149 3.53757 Beta virt. eigenvalues -- 3.54856 3.55872 3.56281 3.56700 3.57918 Beta virt. eigenvalues -- 3.58711 3.59664 3.59782 3.61485 3.62176 Beta virt. eigenvalues -- 3.63043 3.64270 3.65763 3.67558 3.68089 Beta virt. eigenvalues -- 3.68828 3.71111 3.71790 3.72176 3.72621 Beta virt. eigenvalues -- 3.73227 3.73606 3.75183 3.77601 3.78932 Beta virt. eigenvalues -- 3.79552 3.80423 3.80605 3.82194 3.84385 Beta virt. eigenvalues -- 3.85721 3.86854 3.87392 3.88031 3.89532 Beta virt. eigenvalues -- 3.91427 3.91937 3.93241 3.93807 3.95679 Beta virt. eigenvalues -- 3.96342 3.98010 3.98969 3.99184 4.01279 Beta virt. eigenvalues -- 4.01834 4.02138 4.03239 4.03619 4.05142 Beta virt. eigenvalues -- 4.06659 4.07516 4.08366 4.08648 4.12332 Beta virt. eigenvalues -- 4.12821 4.13886 4.15805 4.16192 4.17627 Beta virt. eigenvalues -- 4.18230 4.19334 4.20156 4.20338 4.22805 Beta virt. eigenvalues -- 4.23739 4.25585 4.26647 4.28806 4.30440 Beta virt. eigenvalues -- 4.31090 4.31733 4.33090 4.33896 4.34947 Beta virt. eigenvalues -- 4.36389 4.38413 4.40258 4.41789 4.43333 Beta virt. eigenvalues -- 4.44785 4.46135 4.46861 4.47563 4.48990 Beta virt. eigenvalues -- 4.50830 4.51924 4.52800 4.53956 4.55469 Beta virt. eigenvalues -- 4.56984 4.57550 4.59224 4.60189 4.61182 Beta virt. eigenvalues -- 4.61976 4.62641 4.64312 4.65846 4.66234 Beta virt. eigenvalues -- 4.67241 4.69325 4.70136 4.72262 4.73013 Beta virt. eigenvalues -- 4.74266 4.75238 4.76756 4.76901 4.78453 Beta virt. eigenvalues -- 4.80933 4.82511 4.84105 4.86608 4.87269 Beta virt. eigenvalues -- 4.89332 4.90308 4.92144 4.95265 4.95950 Beta virt. eigenvalues -- 4.96841 4.99084 5.00593 5.02550 5.04046 Beta virt. eigenvalues -- 5.04816 5.05704 5.05859 5.08236 5.09744 Beta virt. eigenvalues -- 5.10128 5.11753 5.13603 5.14441 5.16416 Beta virt. eigenvalues -- 5.17096 5.17784 5.19548 5.20554 5.21447 Beta virt. eigenvalues -- 5.22702 5.24075 5.25909 5.26273 5.27798 Beta virt. eigenvalues -- 5.30452 5.30492 5.32656 5.34737 5.35614 Beta virt. eigenvalues -- 5.37689 5.38904 5.41622 5.44646 5.45452 Beta virt. eigenvalues -- 5.46695 5.50221 5.50579 5.50984 5.53320 Beta virt. eigenvalues -- 5.55512 5.57987 5.60937 5.61676 5.63066 Beta virt. eigenvalues -- 5.65769 5.66621 5.76107 5.77396 5.81152 Beta virt. eigenvalues -- 5.81708 5.84446 5.86306 5.87095 5.88127 Beta virt. eigenvalues -- 5.90582 5.90958 5.91944 5.95001 5.99266 Beta virt. eigenvalues -- 6.00088 6.01893 6.04093 6.05092 6.07790 Beta virt. eigenvalues -- 6.09908 6.14132 6.21786 6.26398 6.26857 Beta virt. eigenvalues -- 6.29045 6.31095 6.35181 6.38886 6.39647 Beta virt. eigenvalues -- 6.44523 6.45778 6.47566 6.49093 6.52608 Beta virt. eigenvalues -- 6.56929 6.58959 6.61080 6.62598 6.65186 Beta virt. eigenvalues -- 6.66601 6.68549 6.70525 6.72407 6.72991 Beta virt. eigenvalues -- 6.74690 6.76297 6.80201 6.84126 6.84225 Beta virt. eigenvalues -- 6.85979 6.88304 6.91638 6.94142 6.96807 Beta virt. eigenvalues -- 6.98690 7.01665 7.03449 7.08069 7.10826 Beta virt. eigenvalues -- 7.14925 7.16645 7.20380 7.20665 7.22914 Beta virt. eigenvalues -- 7.29796 7.30577 7.39930 7.40475 7.48136 Beta virt. eigenvalues -- 7.52638 7.59234 7.73996 7.81339 7.87723 Beta virt. eigenvalues -- 7.94245 8.15540 8.31094 8.37550 13.31396 Beta virt. eigenvalues -- 15.12946 15.36919 15.88800 17.35198 17.62075 Beta virt. eigenvalues -- 17.75327 18.30234 18.45261 19.50264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.417866 0.501565 0.003947 -0.019893 -0.047696 -0.050014 2 C 0.501565 7.039501 0.439951 0.408437 -0.501983 -0.001392 3 H 0.003947 0.439951 0.386895 -0.006723 0.011556 -0.022315 4 H -0.019893 0.408437 -0.006723 0.408530 -0.063466 0.024309 5 C -0.047696 -0.501983 0.011556 -0.063466 6.533904 -0.723533 6 C -0.050014 -0.001392 -0.022315 0.024309 -0.723533 7.054577 7 H -0.005806 -0.013146 -0.012509 0.000474 -0.043455 0.313029 8 H -0.029632 -0.115791 -0.004180 -0.009124 -0.183554 0.401066 9 C 0.000023 -0.070922 0.003755 -0.003148 0.213598 -0.398030 10 H 0.000225 -0.004742 -0.000653 -0.000422 0.042697 -0.028567 11 C 0.000220 -0.000091 0.000808 0.000244 -0.037238 0.017154 12 H 0.000034 -0.000939 -0.000161 0.000058 -0.005752 -0.004112 13 H 0.000050 0.001804 0.000174 0.000103 -0.003695 0.005226 14 H -0.000002 0.000339 0.000232 -0.000052 0.002909 -0.022921 15 C -0.000528 -0.084945 -0.025936 -0.041597 -0.527204 -0.053865 16 H -0.004137 -0.038472 0.000435 -0.001706 0.002002 0.014846 17 H 0.002113 0.017865 0.002150 -0.004797 -0.056541 -0.080511 18 H -0.002667 -0.037355 -0.006922 -0.007795 -0.103662 0.016603 19 O 0.024786 0.065284 -0.000485 -0.013254 -0.508086 0.109978 20 O -0.004775 0.000426 -0.002395 0.010436 -0.189029 0.038167 21 H 0.001911 0.021805 -0.000777 0.007730 -0.009388 -0.005980 22 O 0.000287 -0.003855 -0.000064 -0.000922 -0.009417 0.019312 23 O 0.000008 0.001658 0.000322 0.000076 0.004364 -0.017547 7 8 9 10 11 12 1 H -0.005806 -0.029632 0.000023 0.000225 0.000220 0.000034 2 C -0.013146 -0.115791 -0.070922 -0.004742 -0.000091 -0.000939 3 H -0.012509 -0.004180 0.003755 -0.000653 0.000808 -0.000161 4 H 0.000474 -0.009124 -0.003148 -0.000422 0.000244 0.000058 5 C -0.043455 -0.183554 0.213598 0.042697 -0.037238 -0.005752 6 C 0.313029 0.401066 -0.398030 -0.028567 0.017154 -0.004112 7 H 0.411910 0.006940 -0.053018 0.026719 -0.041557 -0.005386 8 H 0.006940 0.579975 -0.061403 -0.005553 -0.020653 -0.008209 9 C -0.053018 -0.061403 6.182559 0.301262 -0.384839 -0.022234 10 H 0.026719 -0.005553 0.301262 0.607492 -0.196708 -0.008354 11 C -0.041557 -0.020653 -0.384839 -0.196708 6.575410 0.393399 12 H -0.005386 -0.008209 -0.022234 -0.008354 0.393399 0.403970 13 H 0.001540 -0.003373 -0.011865 0.005015 0.406575 -0.004993 14 H -0.006874 0.002296 -0.078163 -0.048735 0.505109 -0.010603 15 C -0.002625 0.059447 -0.011418 -0.026842 -0.000032 0.000674 16 H -0.003271 0.009715 -0.003905 -0.006079 0.000752 -0.000013 17 H -0.004789 -0.000621 0.009964 -0.011674 0.002621 -0.000130 18 H 0.004675 0.004877 0.000924 0.003092 -0.000391 -0.000064 19 O -0.004687 0.024614 -0.004346 -0.032769 0.006195 0.000570 20 O 0.000828 -0.002559 -0.016973 0.003526 -0.000505 -0.000071 21 H 0.000481 -0.003315 0.003519 0.001239 -0.000422 -0.000009 22 O 0.009418 0.005523 -0.005956 -0.000988 -0.023153 0.017144 23 O -0.005578 -0.002684 -0.138325 0.070361 0.014691 0.008413 13 14 15 16 17 18 1 H 0.000050 -0.000002 -0.000528 -0.004137 0.002113 -0.002667 2 C 0.001804 0.000339 -0.084945 -0.038472 0.017865 -0.037355 3 H 0.000174 0.000232 -0.025936 0.000435 0.002150 -0.006922 4 H 0.000103 -0.000052 -0.041597 -0.001706 -0.004797 -0.007795 5 C -0.003695 0.002909 -0.527204 0.002002 -0.056541 -0.103662 6 C 0.005226 -0.022921 -0.053865 0.014846 -0.080511 0.016603 7 H 0.001540 -0.006874 -0.002625 -0.003271 -0.004789 0.004675 8 H -0.003373 0.002296 0.059447 0.009715 -0.000621 0.004877 9 C -0.011865 -0.078163 -0.011418 -0.003905 0.009964 0.000924 10 H 0.005015 -0.048735 -0.026842 -0.006079 -0.011674 0.003092 11 C 0.406575 0.505109 -0.000032 0.000752 0.002621 -0.000391 12 H -0.004993 -0.010603 0.000674 -0.000013 -0.000130 -0.000064 13 H 0.352748 -0.004589 0.000432 0.000004 0.000616 -0.000223 14 H -0.004589 0.399503 0.002343 -0.000028 0.000623 0.000122 15 C 0.000432 0.002343 6.688670 0.333983 0.433001 0.505404 16 H 0.000004 -0.000028 0.333983 0.422992 -0.024138 -0.019356 17 H 0.000616 0.000623 0.433001 -0.024138 0.440607 -0.015256 18 H -0.000223 0.000122 0.505404 -0.019356 -0.015256 0.423276 19 O 0.001428 -0.000355 0.101718 -0.001313 0.027189 0.010438 20 O -0.000139 0.000049 0.007963 0.012862 -0.010499 -0.013511 21 H 0.000007 -0.000036 -0.005282 -0.001312 -0.000029 0.000656 22 O -0.004347 -0.008461 -0.012076 -0.002158 -0.024362 0.004060 23 O -0.002030 -0.017480 -0.001721 0.001740 0.007793 -0.000616 19 20 21 22 23 1 H 0.024786 -0.004775 0.001911 0.000287 0.000008 2 C 0.065284 0.000426 0.021805 -0.003855 0.001658 3 H -0.000485 -0.002395 -0.000777 -0.000064 0.000322 4 H -0.013254 0.010436 0.007730 -0.000922 0.000076 5 C -0.508086 -0.189029 -0.009388 -0.009417 0.004364 6 C 0.109978 0.038167 -0.005980 0.019312 -0.017547 7 H -0.004687 0.000828 0.000481 0.009418 -0.005578 8 H 0.024614 -0.002559 -0.003315 0.005523 -0.002684 9 C -0.004346 -0.016973 0.003519 -0.005956 -0.138325 10 H -0.032769 0.003526 0.001239 -0.000988 0.070361 11 C 0.006195 -0.000505 -0.000422 -0.023153 0.014691 12 H 0.000570 -0.000071 -0.000009 0.017144 0.008413 13 H 0.001428 -0.000139 0.000007 -0.004347 -0.002030 14 H -0.000355 0.000049 -0.000036 -0.008461 -0.017480 15 C 0.101718 0.007963 -0.005282 -0.012076 -0.001721 16 H -0.001313 0.012862 -0.001312 -0.002158 0.001740 17 H 0.027189 -0.010499 -0.000029 -0.024362 0.007793 18 H 0.010438 -0.013511 0.000656 0.004060 -0.000616 19 O 8.888699 -0.124349 0.034269 0.005050 0.001426 20 O -0.124349 8.473539 0.167466 0.000404 0.000278 21 H 0.034269 0.167466 0.616784 -0.000074 -0.000023 22 O 0.005050 0.000404 -0.000074 8.545827 -0.266053 23 O 0.001426 0.000278 -0.000023 -0.266053 8.738385 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000657 -0.002506 0.000087 -0.000836 0.003924 -0.001517 2 C -0.002506 -0.021622 0.000508 0.004078 0.015257 -0.001125 3 H 0.000087 0.000508 0.000039 -0.000160 -0.000306 0.000203 4 H -0.000836 0.004078 -0.000160 0.001630 -0.006551 0.001994 5 C 0.003924 0.015257 -0.000306 -0.006551 0.013246 -0.024141 6 C -0.001517 -0.001125 0.000203 0.001994 -0.024141 0.055036 7 H -0.000232 -0.005617 -0.000536 0.000215 0.002071 -0.003603 8 H 0.000713 0.003309 0.000193 -0.000203 -0.001413 -0.000482 9 C -0.000382 0.006279 0.000035 0.000133 0.004027 -0.037003 10 H -0.000032 -0.001377 -0.000067 -0.000062 -0.001291 -0.001686 11 C 0.000067 0.001874 0.000079 0.000032 -0.004986 0.008687 12 H 0.000023 0.000549 0.000039 0.000013 -0.000140 0.002450 13 H 0.000014 -0.000386 -0.000009 -0.000043 -0.000995 0.001201 14 H -0.000001 0.000276 0.000005 0.000024 0.000401 -0.001316 15 C 0.000532 0.001771 0.000081 -0.000929 0.000742 0.001883 16 H -0.000214 0.003368 0.000000 0.000598 -0.005246 0.000191 17 H 0.000030 0.000406 0.000012 -0.000054 -0.000764 -0.000368 18 H 0.000037 -0.001632 -0.000039 -0.000328 0.002656 -0.000708 19 O -0.000002 -0.001301 -0.000026 -0.000091 0.000860 -0.000405 20 O -0.000325 -0.000001 0.000001 0.000542 -0.002583 0.001549 21 H 0.000036 0.000054 -0.000002 -0.000055 0.000416 -0.000365 22 O 0.000143 -0.002255 -0.000117 -0.000059 0.004806 0.004586 23 O -0.000057 -0.000430 0.000030 -0.000072 -0.003868 0.002912 7 8 9 10 11 12 1 H -0.000232 0.000713 -0.000382 -0.000032 0.000067 0.000023 2 C -0.005617 0.003309 0.006279 -0.001377 0.001874 0.000549 3 H -0.000536 0.000193 0.000035 -0.000067 0.000079 0.000039 4 H 0.000215 -0.000203 0.000133 -0.000062 0.000032 0.000013 5 C 0.002071 -0.001413 0.004027 -0.001291 -0.004986 -0.000140 6 C -0.003603 -0.000482 -0.037003 -0.001686 0.008687 0.002450 7 H -0.001849 0.002090 -0.000724 -0.002657 0.008406 0.001258 8 H 0.002090 -0.004747 -0.001886 0.000924 0.002526 -0.000363 9 C -0.000724 -0.001886 0.029730 -0.001142 -0.016102 0.003064 10 H -0.002657 0.000924 -0.001142 -0.005520 0.010645 0.001104 11 C 0.008406 0.002526 -0.016102 0.010645 0.011298 -0.005526 12 H 0.001258 -0.000363 0.003064 0.001104 -0.005526 -0.001088 13 H -0.000566 0.000859 -0.008831 -0.002094 0.008304 0.001684 14 H 0.000632 -0.000278 0.006603 0.002870 -0.005413 -0.000997 15 C 0.002035 -0.000632 -0.006312 0.002135 -0.000930 -0.000208 16 H 0.002107 -0.000060 -0.001176 0.000144 -0.000118 0.000011 17 H -0.000028 0.000169 0.001735 -0.000837 0.000360 0.000039 18 H -0.000096 -0.000093 0.000207 0.000053 -0.000036 -0.000019 19 O -0.000235 -0.000068 0.000126 -0.000853 0.001102 0.000101 20 O 0.000174 -0.000011 0.001055 -0.000100 0.000233 0.000021 21 H 0.000004 -0.000014 -0.000100 0.000022 -0.000031 -0.000003 22 O -0.004014 -0.001253 0.023453 -0.004479 -0.015902 -0.000498 23 O 0.000057 0.000426 -0.005399 0.002246 0.002101 -0.001605 13 14 15 16 17 18 1 H 0.000014 -0.000001 0.000532 -0.000214 0.000030 0.000037 2 C -0.000386 0.000276 0.001771 0.003368 0.000406 -0.001632 3 H -0.000009 0.000005 0.000081 0.000000 0.000012 -0.000039 4 H -0.000043 0.000024 -0.000929 0.000598 -0.000054 -0.000328 5 C -0.000995 0.000401 0.000742 -0.005246 -0.000764 0.002656 6 C 0.001201 -0.001316 0.001883 0.000191 -0.000368 -0.000708 7 H -0.000566 0.000632 0.002035 0.002107 -0.000028 -0.000096 8 H 0.000859 -0.000278 -0.000632 -0.000060 0.000169 -0.000093 9 C -0.008831 0.006603 -0.006312 -0.001176 0.001735 0.000207 10 H -0.002094 0.002870 0.002135 0.000144 -0.000837 0.000053 11 C 0.008304 -0.005413 -0.000930 -0.000118 0.000360 -0.000036 12 H 0.001684 -0.000997 -0.000208 0.000011 0.000039 -0.000019 13 H -0.001107 0.001797 0.000333 -0.000079 -0.000089 0.000038 14 H 0.001797 -0.004941 -0.000360 0.000080 0.000115 -0.000034 15 C 0.000333 -0.000360 -0.002838 -0.004348 0.000787 0.000830 16 H -0.000079 0.000080 -0.004348 0.009972 -0.000476 -0.001535 17 H -0.000089 0.000115 0.000787 -0.000476 0.001751 0.000378 18 H 0.000038 -0.000034 0.000830 -0.001535 0.000378 0.000920 19 O 0.000012 0.000077 0.000895 -0.000121 -0.000054 -0.000052 20 O -0.000062 0.000046 -0.000787 0.000545 0.000141 -0.000258 21 H 0.000010 -0.000007 0.000086 -0.000019 -0.000003 0.000009 22 O 0.001785 -0.004792 0.001599 -0.005965 -0.003448 -0.000108 23 O -0.000178 0.002143 0.003016 0.002572 0.000879 0.000114 19 20 21 22 23 1 H -0.000002 -0.000325 0.000036 0.000143 -0.000057 2 C -0.001301 -0.000001 0.000054 -0.002255 -0.000430 3 H -0.000026 0.000001 -0.000002 -0.000117 0.000030 4 H -0.000091 0.000542 -0.000055 -0.000059 -0.000072 5 C 0.000860 -0.002583 0.000416 0.004806 -0.003868 6 C -0.000405 0.001549 -0.000365 0.004586 0.002912 7 H -0.000235 0.000174 0.000004 -0.004014 0.000057 8 H -0.000068 -0.000011 -0.000014 -0.001253 0.000426 9 C 0.000126 0.001055 -0.000100 0.023453 -0.005399 10 H -0.000853 -0.000100 0.000022 -0.004479 0.002246 11 C 0.001102 0.000233 -0.000031 -0.015902 0.002101 12 H 0.000101 0.000021 -0.000003 -0.000498 -0.001605 13 H 0.000012 -0.000062 0.000010 0.001785 -0.000178 14 H 0.000077 0.000046 -0.000007 -0.004792 0.002143 15 C 0.000895 -0.000787 0.000086 0.001599 0.003016 16 H -0.000121 0.000545 -0.000019 -0.005965 0.002572 17 H -0.000054 0.000141 -0.000003 -0.003448 0.000879 18 H -0.000052 -0.000258 0.000009 -0.000108 0.000114 19 O 0.001182 -0.000891 0.000226 -0.000089 -0.000206 20 O -0.000891 0.001700 -0.000428 -0.000665 0.000220 21 H 0.000226 -0.000428 0.000171 0.000024 0.000005 22 O -0.000089 -0.000665 0.000024 0.449606 -0.159051 23 O -0.000206 0.000220 0.000005 -0.159051 0.867254 Mulliken charges and spin densities: 1 2 1 H 0.212116 0.000158 2 C -1.625003 -0.000521 3 H 0.232896 0.000049 4 H 0.312500 -0.000182 5 C 2.202668 -0.003875 6 C -0.605480 0.007974 7 H 0.426686 -0.001110 8 H 0.356198 -0.000294 9 C 0.548944 -0.002609 10 H 0.310456 -0.002052 11 C -1.217589 0.006669 12 H 0.246769 -0.000092 13 H 0.259533 0.001598 14 H 0.284774 -0.003073 15 C -1.339568 -0.000616 16 H 0.306556 0.000233 17 H 0.288806 0.000679 18 H 0.233694 0.000305 19 O -0.612000 0.000186 20 O -0.351139 0.000117 21 H 0.170781 0.000037 22 O -0.245139 0.283308 23 O -0.397456 0.713112 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.867492 -0.000497 5 C 2.202668 -0.003875 6 C 0.177403 0.006570 9 C 0.859400 -0.004661 11 C -0.426513 0.005102 15 C -0.510512 0.000601 19 O -0.612000 0.000186 20 O -0.180358 0.000154 22 O -0.245139 0.283308 23 O -0.397456 0.713112 Electronic spatial extent (au): = 1800.1302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3195 Y= -2.8476 Z= 1.2660 Tot= 3.8847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9245 YY= -61.5025 ZZ= -61.6037 XY= 3.2012 XZ= 0.3090 YZ= 1.5028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2476 YY= 0.1744 ZZ= 0.0732 XY= 3.2012 XZ= 0.3090 YZ= 1.5028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.8446 YYY= 0.0814 ZZZ= -5.0297 XYY= 6.6739 XXY= -26.0953 XXZ= -10.5933 XZZ= 0.6448 YZZ= -1.0988 YYZ= -4.0471 XYZ= 5.1699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1397.5703 YYYY= -448.6956 ZZZZ= -340.4866 XXXY= -14.2083 XXXZ= -66.5017 YYYX= -12.2980 YYYZ= 1.8935 ZZZX= -23.4997 ZZZY= 8.5794 XXYY= -327.8550 XXZZ= -289.4991 YYZZ= -130.3220 XXYZ= 22.8204 YYXZ= -9.2818 ZZXY= -14.0110 N-N= 5.943631569563D+02 E-N=-2.446491617564D+03 KE= 5.337140022937D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01009 -0.00360 -0.00336 2 C(13) -0.00003 -0.02861 -0.01021 -0.00954 3 H(1) 0.00000 0.00499 0.00178 0.00166 4 H(1) 0.00000 0.00848 0.00303 0.00283 5 C(13) -0.00027 -0.30302 -0.10812 -0.10108 6 C(13) 0.00008 0.08601 0.03069 0.02869 7 H(1) -0.00022 -0.96576 -0.34461 -0.32214 8 H(1) -0.00030 -1.35239 -0.48257 -0.45111 9 C(13) -0.00990 -11.12659 -3.97024 -3.71143 10 H(1) 0.00266 11.89866 4.24574 3.96897 11 C(13) 0.00551 6.19299 2.20981 2.06576 12 H(1) -0.00019 -0.83749 -0.29884 -0.27936 13 H(1) -0.00006 -0.27443 -0.09792 -0.09154 14 H(1) -0.00028 -1.26359 -0.45088 -0.42149 15 C(13) 0.00020 0.22430 0.08004 0.07482 16 H(1) 0.00010 0.43698 0.15593 0.14576 17 H(1) 0.00008 0.36234 0.12929 0.12086 18 H(1) 0.00017 0.76645 0.27349 0.25566 19 O(17) 0.00054 -0.32836 -0.11717 -0.10953 20 O(17) 0.00011 -0.06422 -0.02292 -0.02142 21 H(1) 0.00001 0.02746 0.00980 0.00916 22 O(17) 0.04050 -24.55344 -8.76128 -8.19015 23 O(17) 0.03823 -23.17399 -8.26906 -7.73001 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000933 -0.000306 -0.000627 2 Atom 0.001613 -0.000785 -0.000827 3 Atom 0.001222 -0.000876 -0.000346 4 Atom 0.001246 -0.000632 -0.000614 5 Atom 0.004249 -0.001880 -0.002369 6 Atom 0.003203 0.000346 -0.003549 7 Atom 0.001650 -0.000996 -0.000654 8 Atom 0.000748 0.001489 -0.002238 9 Atom -0.000255 0.008501 -0.008245 10 Atom 0.002097 -0.000393 -0.001705 11 Atom -0.000018 0.012607 -0.012589 12 Atom -0.004556 0.007811 -0.003256 13 Atom -0.002200 0.005073 -0.002874 14 Atom -0.005932 0.012076 -0.006144 15 Atom 0.006354 -0.003157 -0.003197 16 Atom 0.004405 -0.002604 -0.001801 17 Atom 0.009252 -0.004321 -0.004931 18 Atom 0.002809 -0.001298 -0.001511 19 Atom 0.002386 -0.000618 -0.001768 20 Atom 0.001837 -0.000962 -0.000875 21 Atom 0.000967 -0.000461 -0.000507 22 Atom 0.517507 0.063018 -0.580524 23 Atom 0.962549 0.102928 -1.065477 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000910 0.000504 -0.000275 2 Atom -0.000828 0.000757 -0.000266 3 Atom -0.000552 0.001234 -0.000324 4 Atom -0.000354 0.000406 -0.000081 5 Atom -0.002254 0.000717 -0.000235 6 Atom -0.006644 0.003249 -0.002257 7 Atom -0.004858 0.005408 -0.004417 8 Atom -0.003481 0.000717 -0.000787 9 Atom -0.010161 -0.000207 0.004729 10 Atom -0.010946 -0.008043 0.008469 11 Atom 0.013081 0.007256 0.008205 12 Atom 0.001682 -0.000860 -0.003589 13 Atom -0.001919 -0.000531 0.002535 14 Atom 0.003224 0.002598 0.004869 15 Atom 0.001529 0.000502 0.000096 16 Atom 0.002450 0.003491 0.001021 17 Atom 0.004187 -0.002149 -0.001135 18 Atom 0.000952 0.000204 0.000008 19 Atom -0.002346 -0.000785 -0.000007 20 Atom -0.000536 -0.000594 0.000270 21 Atom -0.000467 -0.000398 0.000114 22 Atom 1.048398 -0.607527 -0.431681 23 Atom 2.007966 -1.060020 -0.832545 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.422 -0.151 -0.141 0.3093 0.8365 0.4523 1 H(1) Bbb -0.0008 -0.413 -0.147 -0.138 -0.4169 -0.3082 0.8551 Bcc 0.0016 0.835 0.298 0.278 0.8547 -0.4531 0.2534 Baa -0.0011 -0.144 -0.051 -0.048 0.0186 0.7069 0.7071 2 C(13) Bbb -0.0010 -0.137 -0.049 -0.046 -0.3918 -0.6455 0.6557 Bcc 0.0021 0.281 0.100 0.094 0.9199 -0.2892 0.2649 Baa -0.0010 -0.554 -0.198 -0.185 -0.2603 0.6092 0.7491 3 H(1) Bbb -0.0010 -0.535 -0.191 -0.178 0.4478 0.7635 -0.4654 Bcc 0.0020 1.089 0.389 0.363 0.8554 -0.2143 0.4715 Baa -0.0007 -0.376 -0.134 -0.125 -0.0373 0.6572 0.7528 4 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 0.2654 0.7328 -0.6266 Bcc 0.0014 0.745 0.266 0.248 0.9634 -0.1764 0.2017 Baa -0.0026 -0.352 -0.125 -0.117 0.3120 0.9501 -0.0021 5 C(13) Bbb -0.0024 -0.328 -0.117 -0.109 -0.0952 0.0335 0.9949 Bcc 0.0051 0.680 0.243 0.227 0.9453 -0.3102 0.1009 Baa -0.0052 -0.696 -0.248 -0.232 0.6500 0.5811 -0.4897 6 C(13) Bbb -0.0046 -0.612 -0.218 -0.204 0.1274 0.5519 0.8241 Bcc 0.0097 1.307 0.466 0.436 0.7492 -0.5981 0.2847 Baa -0.0053 -2.831 -1.010 -0.944 -0.2313 0.5569 0.7977 7 H(1) Bbb -0.0046 -2.480 -0.885 -0.827 0.7161 0.6525 -0.2479 Bcc 0.0100 5.311 1.895 1.772 0.6586 -0.5139 0.5497 Baa -0.0024 -1.282 -0.457 -0.427 -0.3395 -0.1149 0.9336 8 H(1) Bbb -0.0024 -1.269 -0.453 -0.423 0.6690 0.6682 0.3255 Bcc 0.0048 2.551 0.910 0.851 -0.6612 0.7351 -0.1500 Baa -0.0105 -1.413 -0.504 -0.471 -0.3927 -0.4138 0.8213 9 C(13) Bbb -0.0053 -0.718 -0.256 -0.239 0.7538 0.3668 0.5452 Bcc 0.0159 2.131 0.760 0.711 -0.5269 0.8332 0.1679 Baa -0.0105 -5.603 -1.999 -1.869 0.4927 0.8068 -0.3262 10 H(1) Bbb -0.0081 -4.302 -1.535 -1.435 0.5945 -0.0383 0.8031 Bcc 0.0186 9.905 3.534 3.304 0.6354 -0.5896 -0.4985 Baa -0.0161 -2.167 -0.773 -0.723 -0.3247 -0.1200 0.9382 11 C(13) Bbb -0.0079 -1.056 -0.377 -0.352 0.7880 -0.5829 0.1982 Bcc 0.0240 3.223 1.150 1.075 0.5230 0.8037 0.2838 Baa -0.0050 -2.660 -0.949 -0.887 0.8810 0.0168 0.4729 12 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 -0.4537 0.3143 0.8339 Bcc 0.0091 4.869 1.737 1.624 0.1346 0.9492 -0.2845 Baa -0.0036 -1.928 -0.688 -0.643 -0.0277 -0.2856 0.9579 13 H(1) Bbb -0.0027 -1.423 -0.508 -0.474 0.9731 0.2114 0.0912 Bcc 0.0063 3.351 1.196 1.118 -0.2285 0.9347 0.2721 Baa -0.0087 -4.668 -1.666 -1.557 -0.6203 -0.0863 0.7796 14 H(1) Bbb -0.0053 -2.806 -1.001 -0.936 0.7619 -0.3026 0.5727 Bcc 0.0140 7.475 2.667 2.493 0.1865 0.9492 0.2534 Baa -0.0034 -0.456 -0.163 -0.152 -0.1494 0.9841 -0.0965 15 C(13) Bbb -0.0032 -0.432 -0.154 -0.144 -0.0661 0.0875 0.9940 Bcc 0.0066 0.888 0.317 0.296 0.9866 0.1548 0.0519 Baa -0.0034 -1.832 -0.654 -0.611 -0.4688 0.6543 0.5934 16 H(1) Bbb -0.0033 -1.757 -0.627 -0.586 0.0944 0.7051 -0.7028 Bcc 0.0067 3.589 1.281 1.197 0.8782 0.2735 0.3923 Baa -0.0059 -3.154 -1.125 -1.052 -0.1258 0.7742 0.6204 17 H(1) Bbb -0.0049 -2.608 -0.931 -0.870 0.2860 -0.5705 0.7699 Bcc 0.0108 5.762 2.056 1.922 0.9499 0.2743 -0.1496 Baa -0.0016 -0.827 -0.295 -0.276 -0.1721 0.6248 0.7616 18 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 -0.1359 0.7507 -0.6465 Bcc 0.0030 1.616 0.577 0.539 0.9757 0.2148 0.0443 Baa -0.0023 0.163 0.058 0.055 0.4191 0.6024 0.6793 19 O(17) Bbb -0.0015 0.108 0.039 0.036 -0.2440 -0.6459 0.7233 Bcc 0.0038 -0.272 -0.097 -0.091 0.8746 -0.4689 -0.1237 Baa -0.0012 0.086 0.031 0.029 0.0117 0.7718 -0.6357 20 O(17) Bbb -0.0009 0.064 0.023 0.021 0.2822 0.6074 0.7426 Bcc 0.0021 -0.150 -0.054 -0.050 0.9593 -0.1881 -0.2107 Baa -0.0006 -0.325 -0.116 -0.108 0.3220 0.3312 0.8869 21 H(1) Bbb -0.0006 -0.319 -0.114 -0.106 0.1680 0.9020 -0.3978 Bcc 0.0012 0.644 0.230 0.215 0.9317 -0.2771 -0.2348 Baa -0.8573 62.032 22.134 20.692 0.5273 -0.2152 0.8220 22 O(17) Bbb -0.7579 54.839 19.568 18.292 -0.4157 0.7784 0.4704 Bcc 1.6151 -116.870 -41.702 -38.984 0.7410 0.5898 -0.3210 Baa -1.5340 110.996 39.606 37.024 0.6506 -0.5134 0.5596 23 O(17) Bbb -1.4958 108.234 38.621 36.103 -0.1732 0.6172 0.7675 Bcc 3.0297 -219.230 -78.227 -73.127 0.7394 0.5962 -0.3126 --------------------------------------------------------------------------------- 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 -0.000896264 0.003875665 -0.000527519 2 6 -0.000740446 0.000179609 -0.000464245 3 1 0.000268481 -0.000888445 -0.003799722 4 1 -0.003483160 -0.001250902 0.000375722 5 6 0.000548425 -0.002101217 -0.004743568 6 6 0.000486156 0.000669603 -0.000452201 7 1 0.000794906 -0.000395471 -0.003509542 8 1 -0.000605524 0.003625259 -0.000170413 9 6 -0.003338484 0.004203752 0.003136423 10 1 -0.000272066 -0.001071530 0.002699392 11 6 0.001103630 0.000400376 0.000028132 12 1 0.001523344 0.001540120 -0.003261399 13 1 -0.001168109 0.003393371 0.001912683 14 1 0.003352395 -0.000633939 0.001851148 15 6 -0.000012963 -0.001196168 0.000324102 16 1 0.001123829 -0.001972096 -0.003079881 17 1 0.001945859 -0.001639986 0.002247898 18 1 -0.002994610 -0.002068206 0.000786030 19 8 0.011599836 0.010445348 0.002030808 20 8 -0.007344467 -0.016520024 0.004985203 21 1 -0.007228612 0.009193582 0.002101442 22 8 -0.008428206 0.002617316 -0.014726716 23 8 0.013766050 -0.010406019 0.012256224 ------------------------------------------------------------------- Cartesian Forces: Max 0.016520024 RMS 0.004994598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021111529 RMS 0.003724728 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00327 0.00343 0.00362 0.00459 Eigenvalues --- 0.00519 0.00592 0.00954 0.03107 0.03906 Eigenvalues --- 0.04005 0.04708 0.05061 0.05514 0.05524 Eigenvalues --- 0.05610 0.05632 0.05644 0.05693 0.05787 Eigenvalues --- 0.07074 0.07741 0.09001 0.12682 0.15853 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16608 0.16911 0.19124 0.22004 0.25000 Eigenvalues --- 0.25000 0.28100 0.29131 0.29245 0.29376 Eigenvalues --- 0.30059 0.33950 0.34049 0.34065 0.34074 Eigenvalues --- 0.34125 0.34146 0.34197 0.34212 0.34319 Eigenvalues --- 0.34353 0.34419 0.34438 0.34540 0.37134 Eigenvalues --- 0.37497 0.52609 0.61600 RFO step: Lambda=-4.14395179D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04274879 RMS(Int)= 0.00148872 Iteration 2 RMS(Cart)= 0.00143464 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07220 -0.00396 0.00000 -0.01148 -0.01148 2.06072 R2 2.07120 -0.00384 0.00000 -0.01111 -0.01111 2.06009 R3 2.06796 -0.00366 0.00000 -0.01055 -0.01055 2.05741 R4 2.89730 -0.00683 0.00000 -0.02313 -0.02313 2.87417 R5 2.91920 -0.00810 0.00000 -0.02841 -0.02841 2.89079 R6 2.89494 -0.00685 0.00000 -0.02309 -0.02309 2.87186 R7 2.75103 -0.01005 0.00000 -0.02650 -0.02650 2.72454 R8 2.07414 -0.00361 0.00000 -0.01050 -0.01050 2.06364 R9 2.07247 -0.00366 0.00000 -0.01061 -0.01061 2.06186 R10 2.89226 -0.00741 0.00000 -0.02488 -0.02488 2.86738 R11 2.06429 -0.00286 0.00000 -0.00818 -0.00818 2.05611 R12 2.87847 -0.00673 0.00000 -0.02207 -0.02207 2.85639 R13 2.80273 -0.00959 0.00000 -0.02769 -0.02769 2.77504 R14 2.07205 -0.00386 0.00000 -0.01118 -0.01118 2.06087 R15 2.07084 -0.00403 0.00000 -0.01167 -0.01167 2.05917 R16 2.06739 -0.00384 0.00000 -0.01106 -0.01106 2.05633 R17 2.06999 -0.00375 0.00000 -0.01083 -0.01083 2.05916 R18 2.06596 -0.00331 0.00000 -0.00950 -0.00950 2.05647 R19 2.06629 -0.00369 0.00000 -0.01058 -0.01058 2.05571 R20 2.75644 -0.01774 0.00000 -0.04725 -0.04725 2.70919 R21 1.84021 -0.01186 0.00000 -0.02237 -0.02237 1.81784 R22 2.49696 -0.02111 0.00000 -0.03404 -0.03404 2.46292 A1 1.89050 0.00073 0.00000 0.00428 0.00427 1.89477 A2 1.89793 0.00066 0.00000 0.00420 0.00420 1.90213 A3 1.93578 -0.00062 0.00000 -0.00380 -0.00380 1.93197 A4 1.88213 0.00073 0.00000 0.00445 0.00444 1.88657 A5 1.92810 -0.00082 0.00000 -0.00505 -0.00506 1.92303 A6 1.92804 -0.00060 0.00000 -0.00358 -0.00359 1.92445 A7 1.91636 0.00026 0.00000 0.00047 0.00045 1.91682 A8 1.94365 0.00044 0.00000 0.00115 0.00113 1.94478 A9 1.92136 -0.00036 0.00000 0.00035 0.00035 1.92171 A10 1.98228 -0.00102 0.00000 -0.00836 -0.00836 1.97392 A11 1.76532 0.00050 0.00000 0.00460 0.00461 1.76993 A12 1.92716 0.00017 0.00000 0.00218 0.00219 1.92935 A13 1.89300 0.00091 0.00000 0.00129 0.00122 1.89422 A14 1.88022 0.00083 0.00000 0.00484 0.00486 1.88508 A15 2.04087 -0.00293 0.00000 -0.01489 -0.01492 2.02596 A16 1.85912 -0.00023 0.00000 0.00566 0.00565 1.86476 A17 1.89392 0.00060 0.00000 -0.00119 -0.00124 1.89268 A18 1.88875 0.00101 0.00000 0.00613 0.00615 1.89490 A19 1.95523 -0.00006 0.00000 -0.00298 -0.00297 1.95225 A20 1.98259 -0.00050 0.00000 -0.00376 -0.00376 1.97883 A21 1.84296 -0.00022 0.00000 -0.00221 -0.00220 1.84076 A22 1.93675 0.00028 0.00000 0.00287 0.00285 1.93960 A23 1.84541 0.00008 0.00000 0.00367 0.00366 1.84908 A24 1.89200 0.00046 0.00000 0.00295 0.00294 1.89494 A25 1.93817 -0.00074 0.00000 -0.00474 -0.00475 1.93342 A26 1.91360 -0.00050 0.00000 -0.00309 -0.00310 1.91050 A27 1.92419 -0.00049 0.00000 -0.00274 -0.00275 1.92144 A28 1.89397 0.00058 0.00000 0.00302 0.00301 1.89697 A29 1.90037 0.00066 0.00000 0.00412 0.00412 1.90449 A30 1.89269 0.00055 0.00000 0.00377 0.00377 1.89646 A31 1.92380 -0.00083 0.00000 -0.00552 -0.00553 1.91827 A32 1.94560 -0.00081 0.00000 -0.00513 -0.00514 1.94046 A33 1.92220 -0.00035 0.00000 -0.00145 -0.00146 1.92074 A34 1.88783 0.00071 0.00000 0.00305 0.00302 1.89086 A35 1.89443 0.00065 0.00000 0.00433 0.00433 1.89875 A36 1.88870 0.00071 0.00000 0.00523 0.00523 1.89393 A37 1.91016 -0.00312 0.00000 -0.01227 -0.01227 1.89789 A38 1.74479 -0.00080 0.00000 -0.00486 -0.00486 1.73994 A39 1.95813 -0.00380 0.00000 -0.01497 -0.01497 1.94316 D1 0.93883 0.00043 0.00000 0.00505 0.00505 0.94388 D2 -3.13346 -0.00037 0.00000 -0.00465 -0.00465 -3.13811 D3 -0.98996 -0.00011 0.00000 -0.00084 -0.00083 -0.99080 D4 -1.15762 0.00046 0.00000 0.00549 0.00549 -1.15213 D5 1.05328 -0.00035 0.00000 -0.00421 -0.00421 1.04907 D6 -3.08641 -0.00008 0.00000 -0.00040 -0.00039 -3.08681 D7 3.04457 0.00046 0.00000 0.00545 0.00545 3.05002 D8 -1.02772 -0.00035 0.00000 -0.00425 -0.00425 -1.03197 D9 1.11577 -0.00008 0.00000 -0.00043 -0.00043 1.11534 D10 0.98091 0.00027 0.00000 -0.02029 -0.02029 0.96062 D11 -1.02491 -0.00035 0.00000 -0.03007 -0.03008 -1.05499 D12 3.12820 -0.00031 0.00000 -0.03167 -0.03166 3.09654 D13 -1.20804 0.00024 0.00000 -0.01590 -0.01591 -1.22394 D14 3.06933 -0.00038 0.00000 -0.02568 -0.02569 3.04364 D15 0.93926 -0.00034 0.00000 -0.02728 -0.02728 0.91198 D16 3.01060 0.00021 0.00000 -0.01741 -0.01741 2.99319 D17 1.00477 -0.00041 0.00000 -0.02719 -0.02719 0.97758 D18 -1.12530 -0.00037 0.00000 -0.02879 -0.02878 -1.15407 D19 -1.13547 -0.00010 0.00000 -0.00285 -0.00285 -1.13831 D20 3.05105 0.00009 0.00000 0.00036 0.00035 3.05141 D21 0.95436 -0.00004 0.00000 -0.00190 -0.00190 0.95247 D22 1.03885 -0.00018 0.00000 -0.00780 -0.00779 1.03106 D23 -1.05782 0.00001 0.00000 -0.00458 -0.00459 -1.06241 D24 3.12868 -0.00013 0.00000 -0.00684 -0.00684 3.12184 D25 3.00756 -0.00006 0.00000 -0.00563 -0.00563 3.00193 D26 0.91089 0.00013 0.00000 -0.00242 -0.00242 0.90847 D27 -1.18580 0.00000 0.00000 -0.00467 -0.00468 -1.19047 D28 -1.16752 0.00000 0.00000 0.00068 0.00068 -1.16684 D29 3.08967 -0.00040 0.00000 -0.00231 -0.00231 3.08736 D30 0.98563 0.00043 0.00000 0.00386 0.00386 0.98948 D31 0.48870 0.00015 0.00000 0.01090 0.01088 0.49958 D32 2.70041 0.00007 0.00000 0.00919 0.00917 2.70958 D33 -1.51182 0.00021 0.00000 0.00927 0.00926 -1.50256 D34 2.63552 -0.00028 0.00000 0.00079 0.00080 2.63631 D35 -1.43596 -0.00036 0.00000 -0.00092 -0.00091 -1.43687 D36 0.63500 -0.00022 0.00000 -0.00084 -0.00083 0.63418 D37 -1.63692 0.00029 0.00000 0.01004 0.01005 -1.62688 D38 0.57479 0.00021 0.00000 0.00833 0.00834 0.58313 D39 2.64575 0.00036 0.00000 0.00842 0.00842 2.65417 D40 0.91526 -0.00003 0.00000 0.00047 0.00047 0.91574 D41 -1.17757 0.00005 0.00000 0.00173 0.00173 -1.17585 D42 3.02308 -0.00002 0.00000 0.00071 0.00071 3.02379 D43 3.13663 -0.00028 0.00000 -0.00423 -0.00423 3.13239 D44 1.04379 -0.00021 0.00000 -0.00297 -0.00298 1.04081 D45 -1.03874 -0.00027 0.00000 -0.00400 -0.00400 -1.04274 D46 -1.12731 0.00023 0.00000 0.00351 0.00352 -1.12379 D47 3.06304 0.00031 0.00000 0.00477 0.00477 3.06781 D48 0.98051 0.00025 0.00000 0.00375 0.00375 0.98426 D49 2.85722 0.00010 0.00000 -0.00064 -0.00064 2.85658 D50 0.78217 0.00024 0.00000 0.00207 0.00208 0.78425 D51 -1.29562 -0.00037 0.00000 -0.00475 -0.00476 -1.30037 D52 2.08843 -0.00113 0.00000 -0.12104 -0.12104 1.96739 Item Value Threshold Converged? Maximum Force 0.021112 0.000450 NO RMS Force 0.003725 0.000300 NO Maximum Displacement 0.255447 0.001800 NO RMS Displacement 0.042745 0.001200 NO Predicted change in Energy=-2.139006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.338020 -1.470650 1.398877 2 6 0 2.209010 -0.388120 1.373567 3 1 0 1.938629 -0.047389 2.373183 4 1 0 3.156383 0.075232 1.103146 5 6 0 1.128599 0.001224 0.376369 6 6 0 -0.163159 -0.756294 0.688837 7 1 0 -0.434537 -0.565240 1.729215 8 1 0 0.044032 -1.824415 0.607191 9 6 0 -1.357784 -0.427469 -0.187009 10 1 0 -1.054778 -0.106109 -1.181375 11 6 0 -2.372804 -1.545043 -0.261235 12 1 0 -2.665432 -1.868870 0.738182 13 1 0 -1.940414 -2.393679 -0.790600 14 1 0 -3.256916 -1.211770 -0.801027 15 6 0 0.938309 1.508078 0.324073 16 1 0 0.557611 1.867389 1.279751 17 1 0 0.230507 1.788242 -0.453605 18 1 0 1.888180 1.997064 0.119086 19 8 0 1.452008 -0.513569 -0.930946 20 8 0 2.622592 0.158528 -1.414007 21 1 0 3.243833 -0.575926 -1.411026 22 8 0 -1.992343 0.739911 0.438302 23 8 0 -2.814446 1.329614 -0.383307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090484 0.000000 3 H 1.770440 1.090154 0.000000 4 H 1.773957 1.088732 1.763790 0.000000 5 C 2.162091 1.520948 2.155408 2.155364 0.000000 6 C 2.696360 2.496316 2.785154 3.447092 1.529741 7 H 2.935297 2.673238 2.512923 3.700929 2.143472 8 H 2.452406 2.708764 3.141026 3.679858 2.136006 9 C 4.154784 3.893451 4.191108 4.721749 2.585202 10 H 4.475573 4.154464 4.647453 4.794351 2.684254 11 C 4.995335 5.000407 5.269876 5.921042 3.880374 12 H 5.062572 5.133860 5.214250 6.148680 4.245331 13 H 4.893955 5.091523 5.528253 5.971527 4.064015 14 H 6.017467 5.940000 6.198797 6.812683 4.700037 15 C 3.462255 2.512307 2.760248 2.753154 1.519721 16 H 3.785043 2.797006 2.601765 3.161746 2.150511 17 H 4.300427 3.462598 3.778618 3.730768 2.165377 18 H 3.723608 2.713993 3.043565 2.504027 2.150938 19 O 2.670037 2.428903 3.372150 2.718292 1.441762 20 O 3.263053 2.870617 3.853962 2.574477 2.337136 21 H 3.084896 2.976590 4.037716 2.598598 2.828798 22 O 4.955939 4.449556 4.451534 5.233852 3.207768 23 O 6.129076 5.592167 5.664460 6.279635 4.229578 6 7 8 9 10 6 C 0.000000 7 H 1.092033 0.000000 8 H 1.091089 1.753136 0.000000 9 C 1.517354 2.131498 2.132440 0.000000 10 H 2.171502 3.011152 2.712735 1.088048 0.000000 11 C 2.531264 2.945978 2.583275 1.511538 2.157402 12 H 2.738911 2.767398 2.712993 2.154893 3.063696 13 H 2.833443 3.458370 2.493172 2.137700 2.483955 14 H 3.463883 3.845250 3.640696 2.144492 2.493303 15 C 2.544339 2.856182 3.461993 3.046241 2.973948 16 H 2.784313 2.665344 3.787547 3.329638 3.542828 17 H 2.816879 3.278089 3.769795 2.739181 2.402118 18 H 3.480458 3.814831 4.271162 4.063045 3.843896 19 O 2.300299 3.261623 2.463043 2.907883 2.552002 20 O 3.608221 4.444067 3.829658 4.206222 3.694212 21 H 4.006189 4.836490 3.983799 4.763941 4.330303 22 O 2.376408 2.407620 3.278889 1.468487 2.053809 23 O 3.539750 3.703672 4.370341 2.290794 2.407207 11 12 13 14 15 11 C 0.000000 12 H 1.090564 0.000000 13 H 1.089665 1.771510 0.000000 14 H 1.088163 1.775049 1.769235 0.000000 15 C 4.541762 4.956028 4.975263 5.124776 0.000000 16 H 4.754646 4.963964 5.355668 5.325548 1.089659 17 H 4.233796 4.814695 4.723868 4.613338 1.088236 18 H 5.554021 6.005340 5.896124 6.133125 1.087834 19 O 4.017666 4.645013 3.881113 4.762176 2.434341 20 O 5.402316 6.058503 5.265304 6.068119 2.771104 21 H 5.814449 6.419518 5.528614 6.560192 3.559365 22 O 2.419735 2.710852 3.366345 2.635173 3.031807 23 O 2.910945 3.392675 3.846131 2.613216 3.823010 16 17 18 19 20 16 H 0.000000 17 H 1.765724 0.000000 18 H 1.770416 1.766199 0.000000 19 O 3.369880 2.649199 2.756101 0.000000 20 O 3.800090 3.049658 2.503987 1.433642 0.000000 21 H 4.519497 3.947921 3.286231 1.856071 0.961962 22 O 2.912303 2.614490 4.091552 3.912750 5.006664 23 O 3.798122 3.080101 4.776252 4.679729 5.656427 21 22 23 21 H 0.000000 22 O 5.706924 0.000000 23 O 6.433508 1.303320 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.329943 -1.449982 1.417019 2 6 0 2.196904 -0.368131 1.384548 3 1 0 1.919669 -0.022526 2.380607 4 1 0 3.143971 0.097286 1.116612 5 6 0 1.120552 0.011085 0.379091 6 6 0 -0.169991 -0.749580 0.688922 7 1 0 -0.447874 -0.553410 1.726628 8 1 0 0.041765 -1.817353 0.614788 9 6 0 -1.360994 -0.430605 -0.195458 10 1 0 -1.053715 -0.113978 -1.190030 11 6 0 -2.371273 -1.552537 -0.268634 12 1 0 -2.668193 -1.871561 0.731062 13 1 0 -1.932684 -2.402613 -0.790535 14 1 0 -3.253652 -1.225912 -0.815280 15 6 0 0.924750 1.516851 0.316769 16 1 0 0.537371 1.880346 1.268170 17 1 0 0.220201 1.789641 -0.466464 18 1 0 1.873852 2.008300 0.114126 19 8 0 1.453194 -0.510198 -0.923326 20 8 0 2.623842 0.163564 -1.403905 21 1 0 3.247883 -0.568438 -1.393115 22 8 0 -2.003509 0.737991 0.419371 23 8 0 -2.823305 1.319606 -0.410268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1213577 0.7557116 0.7203186 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.4268770534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.4112061898 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.26D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001878 0.000814 -0.000481 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184585553 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0058 = 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 0.000008708 -0.000090871 0.000145616 2 6 0.000571402 0.000100038 0.000599179 3 1 0.000298361 -0.000075504 -0.000110050 4 1 0.000205183 0.000061310 0.000521835 5 6 -0.001430732 -0.002584573 -0.001750942 6 6 0.000292941 -0.000446867 0.000944500 7 1 -0.000239354 -0.000485129 0.000019106 8 1 0.000119267 0.000060185 0.000053703 9 6 -0.000741290 0.001656471 0.003036923 10 1 0.000064581 -0.000273102 -0.000192048 11 6 -0.000289981 -0.000288364 -0.000601977 12 1 -0.000010848 -0.000067617 0.000014079 13 1 -0.000156381 0.000006477 0.000065964 14 1 -0.000148299 -0.000303872 -0.000012482 15 6 0.000279422 0.001081439 0.000326343 16 1 -0.000053048 0.000150206 -0.000204577 17 1 0.000508189 0.000437252 0.000096634 18 1 -0.000321684 0.000237128 0.000099410 19 8 0.004103795 0.005611617 0.000222123 20 8 -0.003391692 -0.006203573 -0.000014431 21 1 0.001646920 0.001834411 -0.000921625 22 8 -0.003078444 -0.000121017 -0.005812327 23 8 0.001762982 -0.000296045 0.003475044 ------------------------------------------------------------------- Cartesian Forces: Max 0.006203573 RMS 0.001675205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006852536 RMS 0.001141738 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.01D-03 DEPred=-2.14D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D-01 5.3994D-01 Trust test= 9.40D-01 RLast= 1.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00327 0.00343 0.00363 0.00459 Eigenvalues --- 0.00533 0.00592 0.00954 0.03203 0.03920 Eigenvalues --- 0.04034 0.04753 0.05083 0.05562 0.05565 Eigenvalues --- 0.05656 0.05673 0.05675 0.05682 0.05819 Eigenvalues --- 0.07054 0.07716 0.08848 0.12564 0.15641 Eigenvalues --- 0.15890 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16254 Eigenvalues --- 0.16571 0.16859 0.19098 0.22165 0.23870 Eigenvalues --- 0.25042 0.28351 0.29174 0.29312 0.29805 Eigenvalues --- 0.31182 0.33959 0.34053 0.34062 0.34075 Eigenvalues --- 0.34132 0.34151 0.34194 0.34287 0.34340 Eigenvalues --- 0.34401 0.34431 0.34520 0.35548 0.36145 Eigenvalues --- 0.39754 0.52487 0.58843 RFO step: Lambda=-6.31043171D-04 EMin= 2.31860630D-03 Quartic linear search produced a step of -0.04564. Iteration 1 RMS(Cart)= 0.02442326 RMS(Int)= 0.00023842 Iteration 2 RMS(Cart)= 0.00036242 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06072 0.00009 0.00052 -0.00200 -0.00147 2.05924 R2 2.06009 -0.00020 0.00051 -0.00274 -0.00224 2.05786 R3 2.05741 0.00008 0.00048 -0.00187 -0.00139 2.05602 R4 2.87417 0.00153 0.00106 0.00043 0.00149 2.87567 R5 2.89079 0.00253 0.00130 0.00296 0.00425 2.89505 R6 2.87186 0.00183 0.00105 0.00139 0.00245 2.87430 R7 2.72454 0.00073 0.00121 -0.00335 -0.00214 2.72240 R8 2.06364 -0.00001 0.00048 -0.00209 -0.00161 2.06203 R9 2.06186 -0.00004 0.00048 -0.00220 -0.00172 2.06014 R10 2.86738 0.00213 0.00114 0.00199 0.00312 2.87050 R11 2.05611 0.00011 0.00037 -0.00130 -0.00093 2.05519 R12 2.85639 0.00092 0.00101 -0.00145 -0.00044 2.85595 R13 2.77504 -0.00076 0.00126 -0.00756 -0.00629 2.76874 R14 2.06087 0.00004 0.00051 -0.00210 -0.00159 2.05928 R15 2.05917 -0.00010 0.00053 -0.00257 -0.00204 2.05713 R16 2.05633 0.00003 0.00050 -0.00208 -0.00158 2.05475 R17 2.05916 -0.00011 0.00049 -0.00244 -0.00195 2.05721 R18 2.05647 -0.00029 0.00043 -0.00266 -0.00223 2.05424 R19 2.05571 -0.00019 0.00048 -0.00262 -0.00213 2.05357 R20 2.70919 -0.00316 0.00216 -0.01739 -0.01523 2.69396 R21 1.81784 -0.00034 0.00102 -0.00501 -0.00399 1.81386 R22 2.46292 -0.00344 0.00155 -0.01200 -0.01044 2.45247 A1 1.89477 -0.00017 -0.00019 -0.00084 -0.00104 1.89373 A2 1.90213 -0.00019 -0.00019 0.00095 0.00075 1.90288 A3 1.93197 0.00001 0.00017 -0.00038 -0.00020 1.93177 A4 1.88657 -0.00048 -0.00020 -0.00257 -0.00277 1.88380 A5 1.92303 0.00017 0.00023 -0.00066 -0.00043 1.92260 A6 1.92445 0.00063 0.00016 0.00340 0.00356 1.92801 A7 1.91682 -0.00047 -0.00002 -0.00482 -0.00484 1.91198 A8 1.94478 -0.00048 -0.00005 -0.00531 -0.00536 1.93943 A9 1.92171 0.00021 -0.00002 0.00037 0.00036 1.92207 A10 1.97392 0.00069 0.00038 0.00270 0.00305 1.97697 A11 1.76993 0.00008 -0.00021 0.00496 0.00474 1.77467 A12 1.92935 0.00002 -0.00010 0.00303 0.00291 1.93226 A13 1.89422 -0.00019 -0.00006 0.00467 0.00459 1.89881 A14 1.88508 -0.00099 -0.00022 -0.00641 -0.00661 1.87847 A15 2.02596 0.00223 0.00068 0.00808 0.00874 2.03470 A16 1.86476 0.00020 -0.00026 -0.00304 -0.00330 1.86146 A17 1.89268 -0.00082 0.00006 -0.00089 -0.00088 1.89179 A18 1.89490 -0.00055 -0.00028 -0.00328 -0.00355 1.89135 A19 1.95225 -0.00020 0.00014 -0.00387 -0.00376 1.94849 A20 1.97883 -0.00034 0.00017 -0.00185 -0.00170 1.97713 A21 1.84076 0.00119 0.00010 0.00987 0.00997 1.85072 A22 1.93960 0.00004 -0.00013 -0.00465 -0.00480 1.93481 A23 1.84908 -0.00010 -0.00017 0.00169 0.00153 1.85061 A24 1.89494 -0.00053 -0.00013 0.00004 -0.00010 1.89484 A25 1.93342 -0.00005 0.00022 -0.00134 -0.00112 1.93229 A26 1.91050 0.00010 0.00014 -0.00018 -0.00004 1.91046 A27 1.92144 0.00047 0.00013 0.00252 0.00264 1.92409 A28 1.89697 -0.00010 -0.00014 -0.00059 -0.00073 1.89624 A29 1.90449 -0.00018 -0.00019 0.00010 -0.00009 1.90440 A30 1.89646 -0.00025 -0.00017 -0.00053 -0.00070 1.89576 A31 1.91827 0.00014 0.00025 -0.00004 0.00021 1.91848 A32 1.94046 0.00061 0.00023 0.00275 0.00298 1.94344 A33 1.92074 0.00032 0.00007 0.00124 0.00131 1.92205 A34 1.89086 -0.00030 -0.00014 -0.00047 -0.00061 1.89025 A35 1.89875 -0.00027 -0.00020 -0.00108 -0.00127 1.89748 A36 1.89393 -0.00053 -0.00024 -0.00253 -0.00277 1.89116 A37 1.89789 0.00685 0.00056 0.02365 0.02421 1.92210 A38 1.73994 0.00474 0.00022 0.02720 0.02742 1.76736 A39 1.94316 0.00458 0.00068 0.01449 0.01517 1.95833 D1 0.94388 -0.00015 -0.00023 0.00596 0.00572 0.94960 D2 -3.13811 0.00004 0.00021 0.00197 0.00220 -3.13591 D3 -0.99080 -0.00011 0.00004 0.00243 0.00247 -0.98833 D4 -1.15213 -0.00006 -0.00025 0.00769 0.00743 -1.14470 D5 1.04907 0.00014 0.00019 0.00370 0.00390 1.05297 D6 -3.08681 -0.00001 0.00002 0.00415 0.00417 -3.08264 D7 3.05002 0.00003 -0.00025 0.00914 0.00889 3.05890 D8 -1.03197 0.00023 0.00019 0.00515 0.00536 -1.02661 D9 1.11534 0.00007 0.00002 0.00561 0.00563 1.12097 D10 0.96062 -0.00044 0.00093 -0.02070 -0.01979 0.94083 D11 -1.05499 -0.00006 0.00137 -0.01618 -0.01481 -1.06980 D12 3.09654 -0.00010 0.00145 -0.01245 -0.01099 3.08555 D13 -1.22394 0.00004 0.00073 -0.01198 -0.01126 -1.23520 D14 3.04364 0.00042 0.00117 -0.00746 -0.00628 3.03736 D15 0.91198 0.00038 0.00124 -0.00373 -0.00246 0.90952 D16 2.99319 -0.00036 0.00079 -0.01974 -0.01897 2.97422 D17 0.97758 0.00002 0.00124 -0.01522 -0.01398 0.96360 D18 -1.15407 -0.00002 0.00131 -0.01149 -0.01017 -1.16424 D19 -1.13831 0.00008 0.00013 -0.02308 -0.02295 -1.16126 D20 3.05141 -0.00002 -0.00002 -0.02423 -0.02424 3.02716 D21 0.95247 0.00004 0.00009 -0.02366 -0.02357 0.92890 D22 1.03106 -0.00039 0.00036 -0.03158 -0.03123 0.99983 D23 -1.06241 -0.00049 0.00021 -0.03273 -0.03253 -1.09494 D24 3.12184 -0.00043 0.00031 -0.03216 -0.03186 3.08998 D25 3.00193 0.00014 0.00026 -0.02198 -0.02172 2.98021 D26 0.90847 0.00003 0.00011 -0.02314 -0.02302 0.88545 D27 -1.19047 0.00009 0.00021 -0.02256 -0.02235 -1.21282 D28 -1.16684 0.00006 -0.00003 0.00536 0.00533 -1.16152 D29 3.08736 0.00047 0.00011 0.00818 0.00829 3.09565 D30 0.98948 -0.00039 -0.00018 0.00095 0.00077 0.99026 D31 0.49958 -0.00009 -0.00050 -0.01849 -0.01900 0.48058 D32 2.70958 -0.00048 -0.00042 -0.02959 -0.03001 2.67957 D33 -1.50256 -0.00055 -0.00042 -0.02421 -0.02463 -1.52719 D34 2.63631 0.00058 -0.00004 -0.00733 -0.00737 2.62894 D35 -1.43687 0.00019 0.00004 -0.01843 -0.01839 -1.45526 D36 0.63418 0.00012 0.00004 -0.01305 -0.01301 0.62117 D37 -1.62688 0.00008 -0.00046 -0.01314 -0.01361 -1.64048 D38 0.58313 -0.00031 -0.00038 -0.02424 -0.02462 0.55851 D39 2.65417 -0.00038 -0.00038 -0.01887 -0.01924 2.63493 D40 0.91574 0.00044 -0.00002 0.00683 0.00680 0.92254 D41 -1.17585 0.00052 -0.00008 0.00852 0.00844 -1.16741 D42 3.02379 0.00049 -0.00003 0.00774 0.00770 3.03149 D43 3.13239 -0.00008 0.00019 -0.00380 -0.00360 3.12879 D44 1.04081 0.00001 0.00014 -0.00210 -0.00196 1.03885 D45 -1.04274 -0.00003 0.00018 -0.00288 -0.00270 -1.04544 D46 -1.12379 -0.00049 -0.00016 -0.00434 -0.00450 -1.12829 D47 3.06781 -0.00040 -0.00022 -0.00265 -0.00287 3.06494 D48 0.98426 -0.00044 -0.00017 -0.00343 -0.00360 0.98066 D49 2.85658 0.00010 0.00003 -0.00099 -0.00096 2.85562 D50 0.78425 -0.00019 -0.00009 -0.00208 -0.00219 0.78206 D51 -1.30037 0.00009 0.00022 0.00243 0.00266 -1.29771 D52 1.96739 0.00005 0.00552 -0.02359 -0.01807 1.94932 Item Value Threshold Converged? Maximum Force 0.006853 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.086272 0.001800 NO RMS Displacement 0.024358 0.001200 NO Predicted change in Energy=-3.232377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.329190 -1.465473 1.406656 2 6 0 2.203877 -0.383402 1.377040 3 1 0 1.927132 -0.040174 2.372762 4 1 0 3.154658 0.076774 1.116281 5 6 0 1.130591 0.006016 0.371012 6 6 0 -0.166448 -0.744802 0.688759 7 1 0 -0.431516 -0.562894 1.731509 8 1 0 0.039510 -1.811689 0.600285 9 6 0 -1.371168 -0.416551 -0.176271 10 1 0 -1.073917 -0.079640 -1.166682 11 6 0 -2.366142 -1.550277 -0.269714 12 1 0 -2.652529 -1.894584 0.723730 13 1 0 -1.918432 -2.382077 -0.810716 14 1 0 -3.255822 -1.226883 -0.804659 15 6 0 0.953003 1.515620 0.315784 16 1 0 0.548418 1.876287 1.259893 17 1 0 0.271816 1.805124 -0.480372 18 1 0 1.910415 1.998533 0.139481 19 8 0 1.458548 -0.516352 -0.930905 20 8 0 2.630746 0.120239 -1.433881 21 1 0 3.259537 -0.604788 -1.417403 22 8 0 -2.026985 0.728373 0.460702 23 8 0 -2.859383 1.323359 -0.337654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089705 0.000000 3 H 1.768188 1.088971 0.000000 4 H 1.773201 1.087999 1.760467 0.000000 5 C 2.162054 1.521737 2.154905 2.158073 0.000000 6 C 2.694986 2.494550 2.777668 3.447826 1.531992 7 H 2.922614 2.665176 2.499532 3.694364 2.148206 8 H 2.452087 2.706997 3.137364 3.679224 2.132387 9 C 4.159151 3.898053 4.185452 4.732563 2.595549 10 H 4.485949 4.160135 4.640638 4.808038 2.689181 11 C 4.986336 4.995845 5.262631 5.920093 3.880685 12 H 5.046588 5.127881 5.208785 6.145224 4.248375 13 H 4.878441 5.076850 5.514290 5.957810 4.049198 14 H 6.011588 5.939662 6.194134 6.817902 4.705620 15 C 3.459885 2.509429 2.756915 2.749246 1.521016 16 H 3.789465 2.803652 2.610011 3.170387 2.151034 17 H 4.300053 3.460127 3.779625 3.721191 2.167749 18 H 3.712202 2.700239 3.023931 2.489063 2.152175 19 O 2.668902 2.428950 3.370539 2.723886 1.440630 20 O 3.267119 2.887412 3.874447 2.603785 2.349713 21 H 3.095422 2.995386 4.057025 2.625849 2.846739 22 O 4.968304 4.469442 4.458888 5.263439 3.240390 23 O 6.143410 5.611579 5.667125 6.311623 4.261161 6 7 8 9 10 6 C 0.000000 7 H 1.091182 0.000000 8 H 1.090181 1.749577 0.000000 9 C 1.519005 2.131663 2.130600 0.000000 10 H 2.169932 3.007611 2.713279 1.087557 0.000000 11 C 2.531031 2.953404 2.571457 1.511304 2.153410 12 H 2.739311 2.778834 2.696143 2.153247 3.059362 13 H 2.828170 3.461683 2.479879 2.136658 2.478131 14 H 3.465102 3.853535 3.629749 2.145561 2.491573 15 C 2.549860 2.870782 3.462137 3.062217 2.975057 16 H 2.776209 2.670636 3.780904 3.317301 3.513672 17 H 2.839201 3.315810 3.781946 2.779876 2.415441 18 H 3.484387 3.818390 4.269709 4.086700 3.864079 19 O 2.305670 3.265418 2.456850 2.930311 2.580637 20 O 3.616378 4.456884 3.818990 4.229071 3.719661 21 H 4.024040 4.851935 3.987010 4.797839 4.372352 22 O 2.384083 2.414092 3.277468 1.465157 2.051732 23 O 3.547212 3.705931 4.371709 2.295238 2.417350 11 12 13 14 15 11 C 0.000000 12 H 1.089723 0.000000 13 H 1.088585 1.769484 0.000000 14 H 1.087328 1.773629 1.767236 0.000000 15 C 4.556233 4.979536 4.970531 5.146933 0.000000 16 H 4.751390 4.975239 5.339142 5.325813 1.088628 17 H 4.273396 4.867185 4.736978 4.662881 1.087056 18 H 5.572292 6.026456 5.895141 6.163174 1.086704 19 O 4.016769 4.640938 3.859970 4.769285 2.436949 20 O 5.395813 6.052090 5.229239 6.071437 2.797005 21 H 5.818883 6.418766 5.508011 6.573611 3.580526 22 O 2.416771 2.709316 3.362021 2.633288 3.085626 23 O 2.916452 3.394773 3.852198 2.622783 3.872755 16 17 18 19 20 16 H 0.000000 17 H 1.763546 0.000000 18 H 1.767853 1.762563 0.000000 19 O 3.369370 2.645858 2.770299 0.000000 20 O 3.830954 3.051649 2.553886 1.425581 0.000000 21 H 4.546847 3.951224 3.319834 1.867635 0.959851 22 O 2.930719 2.707305 4.149652 3.954094 5.064951 23 O 3.804077 3.171258 4.840919 4.730858 5.726319 21 22 23 21 H 0.000000 22 O 5.766447 0.000000 23 O 6.505751 1.297794 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.321535 -1.347669 1.518368 2 6 0 2.188199 -0.270757 1.418667 3 1 0 1.895776 0.132385 2.387079 4 1 0 3.138701 0.180161 1.141247 5 6 0 1.125178 0.044991 0.376568 6 6 0 -0.170024 -0.695348 0.724921 7 1 0 -0.450132 -0.450122 1.750631 8 1 0 0.045375 -1.763884 0.706830 9 6 0 -1.365834 -0.432854 -0.174252 10 1 0 -1.058273 -0.156732 -1.180206 11 6 0 -2.350641 -1.578736 -0.208166 12 1 0 -2.647323 -1.861952 0.801420 13 1 0 -1.889423 -2.439214 -0.689697 14 1 0 -3.235732 -1.297496 -0.773675 15 6 0 0.936579 1.546493 0.223559 16 1 0 0.516871 1.962674 1.137752 17 1 0 0.263642 1.779179 -0.597845 18 1 0 1.892428 2.025501 0.029060 19 8 0 1.474212 -0.555857 -0.885404 20 8 0 2.647902 0.057696 -1.412930 21 1 0 3.282050 -0.659402 -1.342635 22 8 0 -2.038831 0.744392 0.380590 23 8 0 -2.865312 1.280498 -0.464269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1213208 0.7465504 0.7128133 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.1767222102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.1610694645 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.29D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 0.028653 0.001745 -0.002223 Ang= 3.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184825502 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0057 = 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 0.000149153 -0.000608750 0.000114934 2 6 0.000172947 -0.000073610 0.000235055 3 1 0.000019833 0.000199509 0.000618787 4 1 0.000622759 0.000198402 -0.000081226 5 6 0.000305103 -0.000284384 -0.000300709 6 6 0.000195269 0.000034417 -0.000393440 7 1 0.000113353 0.000208733 0.000469941 8 1 0.000049616 -0.000574518 -0.000015055 9 6 -0.000075664 0.000796080 0.000117313 10 1 0.000169843 0.000176650 -0.000741858 11 6 -0.000198208 -0.000388237 -0.000196149 12 1 -0.000266355 -0.000289781 0.000549329 13 1 0.000154014 -0.000499016 -0.000287873 14 1 -0.000533738 0.000099246 -0.000245289 15 6 -0.000104827 -0.000043813 0.000269641 16 1 -0.000193975 0.000305158 0.000504114 17 1 -0.000636949 0.000150662 -0.000600248 18 1 0.000557305 0.000471815 -0.000246538 19 8 0.000223926 -0.000074865 -0.000914880 20 8 -0.002503470 0.001479363 0.000659292 21 1 0.001086371 -0.001512866 0.000427854 22 8 0.001203617 -0.000169795 0.000639550 23 8 -0.000509925 0.000399601 -0.000582546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503470 RMS 0.000577544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002065741 RMS 0.000492101 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.40D-04 DEPred=-3.23D-04 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.4853D-01 3.6520D-01 Trust test= 7.42D-01 RLast= 1.22D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00327 0.00345 0.00391 0.00459 Eigenvalues --- 0.00508 0.00592 0.00960 0.03190 0.03958 Eigenvalues --- 0.04101 0.04756 0.05022 0.05540 0.05549 Eigenvalues --- 0.05649 0.05668 0.05670 0.05759 0.05814 Eigenvalues --- 0.07065 0.07692 0.08943 0.12688 0.15137 Eigenvalues --- 0.15946 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16116 Eigenvalues --- 0.16829 0.17052 0.19226 0.22140 0.24220 Eigenvalues --- 0.25880 0.28668 0.29215 0.29436 0.29499 Eigenvalues --- 0.30709 0.33960 0.34053 0.34068 0.34090 Eigenvalues --- 0.34136 0.34175 0.34247 0.34329 0.34351 Eigenvalues --- 0.34423 0.34496 0.34629 0.36042 0.36765 Eigenvalues --- 0.40195 0.53856 0.59305 RFO step: Lambda=-1.22374596D-04 EMin= 2.34273564D-03 Quartic linear search produced a step of -0.19634. Iteration 1 RMS(Cart)= 0.02445850 RMS(Int)= 0.00056129 Iteration 2 RMS(Cart)= 0.00059549 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00062 0.00029 0.00092 0.00121 2.06046 R2 2.05786 0.00062 0.00044 0.00061 0.00105 2.05891 R3 2.05602 0.00065 0.00027 0.00099 0.00127 2.05729 R4 2.87567 0.00134 -0.00029 0.00435 0.00405 2.87972 R5 2.89505 -0.00030 -0.00084 0.00101 0.00017 2.89522 R6 2.87430 0.00092 -0.00048 0.00359 0.00311 2.87741 R7 2.72240 -0.00039 0.00042 -0.00153 -0.00111 2.72129 R8 2.06203 0.00046 0.00032 0.00048 0.00079 2.06283 R9 2.06014 0.00057 0.00034 0.00070 0.00104 2.06118 R10 2.87050 0.00050 -0.00061 0.00271 0.00210 2.87260 R11 2.05519 0.00078 0.00018 0.00145 0.00163 2.05682 R12 2.85595 0.00138 0.00009 0.00355 0.00364 2.85959 R13 2.76874 -0.00011 0.00124 -0.00260 -0.00137 2.76738 R14 2.05928 0.00066 0.00031 0.00096 0.00127 2.06055 R15 2.05713 0.00059 0.00040 0.00061 0.00101 2.05814 R16 2.05475 0.00059 0.00031 0.00078 0.00109 2.05584 R17 2.05721 0.00061 0.00038 0.00069 0.00107 2.05828 R18 2.05424 0.00088 0.00044 0.00118 0.00162 2.05586 R19 2.05357 0.00074 0.00042 0.00091 0.00133 2.05490 R20 2.69396 -0.00156 0.00299 -0.00913 -0.00614 2.68782 R21 1.81386 0.00186 0.00078 0.00133 0.00211 1.81597 R22 2.45247 0.00087 0.00205 -0.00286 -0.00081 2.45166 A1 1.89373 -0.00013 0.00020 -0.00089 -0.00069 1.89304 A2 1.90288 -0.00013 -0.00015 -0.00048 -0.00062 1.90226 A3 1.93177 0.00012 0.00004 0.00058 0.00062 1.93239 A4 1.88380 -0.00016 0.00054 -0.00199 -0.00144 1.88236 A5 1.92260 0.00019 0.00008 0.00088 0.00096 1.92356 A6 1.92801 0.00009 -0.00070 0.00178 0.00108 1.92909 A7 1.91198 0.00046 0.00095 0.00142 0.00237 1.91435 A8 1.93943 0.00007 0.00105 -0.00041 0.00065 1.94007 A9 1.92207 0.00007 -0.00007 0.00201 0.00194 1.92401 A10 1.97697 -0.00043 -0.00060 -0.00182 -0.00242 1.97455 A11 1.77467 -0.00020 -0.00093 -0.00094 -0.00187 1.77280 A12 1.93226 0.00003 -0.00057 -0.00017 -0.00074 1.93152 A13 1.89881 -0.00003 -0.00090 -0.00119 -0.00209 1.89673 A14 1.87847 0.00060 0.00130 0.00133 0.00263 1.88110 A15 2.03470 -0.00117 -0.00172 -0.00110 -0.00282 2.03189 A16 1.86146 -0.00016 0.00065 -0.00030 0.00035 1.86181 A17 1.89179 0.00057 0.00017 0.00065 0.00082 1.89262 A18 1.89135 0.00025 0.00070 0.00066 0.00136 1.89271 A19 1.94849 0.00005 0.00074 -0.00168 -0.00094 1.94755 A20 1.97713 0.00029 0.00033 0.00098 0.00132 1.97844 A21 1.85072 -0.00067 -0.00196 0.00075 -0.00121 1.84952 A22 1.93481 -0.00020 0.00094 -0.00187 -0.00093 1.93388 A23 1.85061 -0.00002 -0.00030 -0.00082 -0.00113 1.84948 A24 1.89484 0.00053 0.00002 0.00283 0.00285 1.89769 A25 1.93229 0.00015 0.00022 0.00030 0.00052 1.93282 A26 1.91046 0.00010 0.00001 0.00056 0.00057 1.91103 A27 1.92409 0.00008 -0.00052 0.00141 0.00089 1.92497 A28 1.89624 -0.00011 0.00014 -0.00077 -0.00063 1.89561 A29 1.90440 -0.00013 0.00002 -0.00082 -0.00080 1.90360 A30 1.89576 -0.00009 0.00014 -0.00073 -0.00060 1.89516 A31 1.91848 0.00014 -0.00004 0.00091 0.00087 1.91935 A32 1.94344 -0.00021 -0.00059 -0.00011 -0.00069 1.94274 A33 1.92205 0.00026 -0.00026 0.00200 0.00174 1.92379 A34 1.89025 -0.00003 0.00012 -0.00081 -0.00069 1.88956 A35 1.89748 -0.00012 0.00025 -0.00051 -0.00026 1.89722 A36 1.89116 -0.00005 0.00054 -0.00157 -0.00103 1.89013 A37 1.92210 -0.00207 -0.00475 0.00316 -0.00159 1.92051 A38 1.76736 -0.00055 -0.00538 0.00821 0.00282 1.77018 A39 1.95833 -0.00011 -0.00298 0.00576 0.00278 1.96112 D1 0.94960 0.00006 -0.00112 -0.00410 -0.00522 0.94438 D2 -3.13591 -0.00011 -0.00043 -0.00570 -0.00613 3.14114 D3 -0.98833 0.00002 -0.00048 -0.00478 -0.00527 -0.99360 D4 -1.14470 0.00003 -0.00146 -0.00393 -0.00538 -1.15008 D5 1.05297 -0.00015 -0.00077 -0.00552 -0.00629 1.04667 D6 -3.08264 -0.00001 -0.00082 -0.00461 -0.00543 -3.08807 D7 3.05890 0.00004 -0.00174 -0.00314 -0.00488 3.05402 D8 -1.02661 -0.00013 -0.00105 -0.00474 -0.00579 -1.03240 D9 1.12097 0.00000 -0.00111 -0.00382 -0.00493 1.11604 D10 0.94083 0.00010 0.00389 0.00770 0.01158 0.95241 D11 -1.06980 -0.00002 0.00291 0.00795 0.01086 -1.05894 D12 3.08555 -0.00001 0.00216 0.00679 0.00894 3.09449 D13 -1.23520 -0.00002 0.00221 0.00846 0.01068 -1.22453 D14 3.03736 -0.00014 0.00123 0.00872 0.00995 3.04731 D15 0.90952 -0.00014 0.00048 0.00755 0.00804 0.91756 D16 2.97422 0.00027 0.00372 0.01009 0.01382 2.98804 D17 0.96360 0.00015 0.00275 0.01035 0.01309 0.97669 D18 -1.16424 0.00015 0.00200 0.00918 0.01118 -1.15306 D19 -1.16126 -0.00006 0.00451 0.00331 0.00781 -1.15345 D20 3.02716 0.00001 0.00476 0.00379 0.00855 3.03572 D21 0.92890 0.00004 0.00463 0.00451 0.00914 0.93803 D22 0.99983 0.00027 0.00613 0.00350 0.00964 1.00946 D23 -1.09494 0.00035 0.00639 0.00399 0.01037 -1.08456 D24 3.08998 0.00038 0.00625 0.00470 0.01096 3.10094 D25 2.98021 -0.00022 0.00427 0.00114 0.00540 2.98561 D26 0.88545 -0.00015 0.00452 0.00162 0.00614 0.89159 D27 -1.21282 -0.00011 0.00439 0.00234 0.00673 -1.20609 D28 -1.16152 -0.00006 -0.00105 -0.01050 -0.01154 -1.17306 D29 3.09565 -0.00051 -0.00163 -0.01246 -0.01409 3.08155 D30 0.99026 0.00010 -0.00015 -0.00974 -0.00989 0.98037 D31 0.48058 0.00020 0.00373 0.02174 0.02548 0.50606 D32 2.67957 0.00020 0.00589 0.01861 0.02451 2.70408 D33 -1.52719 0.00058 0.00484 0.02314 0.02797 -1.49922 D34 2.62894 -0.00022 0.00145 0.01989 0.02134 2.65028 D35 -1.45526 -0.00022 0.00361 0.01676 0.02037 -1.43488 D36 0.62117 0.00016 0.00255 0.02129 0.02384 0.64500 D37 -1.64048 0.00002 0.00267 0.02023 0.02290 -1.61758 D38 0.55851 0.00003 0.00483 0.01710 0.02194 0.58044 D39 2.63493 0.00040 0.00378 0.02162 0.02540 2.66033 D40 0.92254 -0.00014 -0.00134 0.00106 -0.00028 0.92226 D41 -1.16741 -0.00016 -0.00166 0.00147 -0.00019 -1.16760 D42 3.03149 -0.00016 -0.00151 0.00116 -0.00035 3.03114 D43 3.12879 -0.00001 0.00071 -0.00196 -0.00126 3.12754 D44 1.03885 -0.00002 0.00039 -0.00155 -0.00117 1.03768 D45 -1.04544 -0.00002 0.00053 -0.00186 -0.00133 -1.04677 D46 -1.12829 0.00017 0.00088 -0.00234 -0.00146 -1.12975 D47 3.06494 0.00015 0.00056 -0.00193 -0.00137 3.06357 D48 0.98066 0.00015 0.00071 -0.00224 -0.00153 0.97913 D49 2.85562 -0.00021 0.00019 -0.00681 -0.00663 2.84900 D50 0.78206 0.00006 0.00043 -0.00485 -0.00442 0.77765 D51 -1.29771 0.00004 -0.00052 -0.00366 -0.00419 -1.30190 D52 1.94932 -0.00055 0.00355 -0.08663 -0.08308 1.86624 Item Value Threshold Converged? Maximum Force 0.002066 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.103393 0.001800 NO RMS Displacement 0.024684 0.001200 NO Predicted change in Energy=-7.597179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.336519 -1.474604 1.396251 2 6 0 2.211142 -0.391815 1.369685 3 1 0 1.941087 -0.051113 2.368717 4 1 0 3.161715 0.068530 1.105691 5 6 0 1.130876 0.001414 0.369379 6 6 0 -0.164360 -0.753498 0.685213 7 1 0 -0.431646 -0.568285 1.727254 8 1 0 0.043133 -1.820940 0.600319 9 6 0 -1.367086 -0.426641 -0.185055 10 1 0 -1.065978 -0.113409 -1.182994 11 6 0 -2.378738 -1.549719 -0.256641 12 1 0 -2.669036 -1.872318 0.743670 13 1 0 -1.943307 -2.398117 -0.782760 14 1 0 -3.265530 -1.224872 -0.796651 15 6 0 0.946992 1.512269 0.324638 16 1 0 0.552098 1.867274 1.275628 17 1 0 0.254188 1.803120 -0.462115 18 1 0 1.900035 2.001612 0.138354 19 8 0 1.452213 -0.510417 -0.937715 20 8 0 2.608441 0.143366 -1.446371 21 1 0 3.269104 -0.550075 -1.368129 22 8 0 -2.003229 0.740848 0.428834 23 8 0 -2.823534 1.338132 -0.379563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090347 0.000000 3 H 1.768723 1.089528 0.000000 4 H 1.773876 1.088669 1.760534 0.000000 5 C 2.164872 1.523882 2.157905 2.161242 0.000000 6 C 2.698141 2.498465 2.785756 3.451856 1.532083 7 H 2.931504 2.672700 2.511734 3.701908 2.147058 8 H 2.452158 2.708244 3.140342 3.681175 2.134828 9 C 4.161184 3.901557 4.196044 4.735110 2.594310 10 H 4.481333 4.163315 4.654134 4.810880 2.692436 11 C 4.997134 5.005264 5.272495 5.930539 3.887840 12 H 5.063558 5.138085 5.216397 6.155941 4.253268 13 H 4.890591 5.090944 5.525283 5.975939 4.066420 14 H 6.021141 5.948187 6.205330 6.826512 4.710815 15 C 3.464181 2.513113 2.758740 2.756706 1.522662 16 H 3.790363 2.804417 2.608513 3.174029 2.153533 17 H 4.305009 3.464521 3.781193 3.731023 2.169357 18 H 3.722486 2.709513 3.031482 2.502875 2.155406 19 O 2.675641 2.431900 3.373789 2.726369 1.440043 20 O 3.282114 2.893863 3.877896 2.612419 2.345271 21 H 3.060436 2.939381 3.997075 2.552252 2.809821 22 O 4.967649 4.464196 4.466315 5.252313 3.220700 23 O 6.139312 5.603620 5.673153 6.296116 4.240883 6 7 8 9 10 6 C 0.000000 7 H 1.091602 0.000000 8 H 1.090731 1.750583 0.000000 9 C 1.520116 2.133550 2.132979 0.000000 10 H 2.170904 3.013109 2.706657 1.088421 0.000000 11 C 2.534665 2.947917 2.583292 1.513231 2.155099 12 H 2.743825 2.770172 2.716440 2.155826 3.061958 13 H 2.832732 3.454500 2.488370 2.139159 2.479876 14 H 3.469202 3.851246 3.640614 2.148327 2.494521 15 C 2.549278 2.862984 3.464570 3.061718 2.994634 16 H 2.780350 2.665271 3.783915 3.328499 3.547689 17 H 2.833345 3.299587 3.782476 2.770763 2.436307 18 H 3.485888 3.816506 4.274740 4.083515 3.875114 19 O 2.303539 3.264098 2.463438 2.919240 2.561067 20 O 3.610602 4.452019 3.824689 4.209590 3.692785 21 H 4.005780 4.824654 3.987076 4.786352 4.360951 22 O 2.383325 2.422725 3.283255 1.464434 2.050898 23 O 3.546811 3.714059 4.376949 2.296409 2.416914 11 12 13 14 15 11 C 0.000000 12 H 1.090396 0.000000 13 H 1.089120 1.770066 0.000000 14 H 1.087904 1.774142 1.767759 0.000000 15 C 4.557865 4.970581 4.987112 5.147287 0.000000 16 H 4.755364 4.964195 5.353277 5.331978 1.089197 17 H 4.268027 4.848506 4.752073 4.655004 1.087912 18 H 5.574574 6.020810 5.914166 6.161777 1.087406 19 O 4.027430 4.654731 3.888056 4.773619 2.437221 20 O 5.399440 6.058962 5.255277 6.066114 2.787613 21 H 5.842329 6.439684 5.561218 6.594193 3.537080 22 O 2.420244 2.714969 3.365213 2.638043 3.051188 23 O 2.924489 3.404778 3.859653 2.634067 3.839673 16 17 18 19 20 16 H 0.000000 17 H 1.764261 0.000000 18 H 1.768721 1.763172 0.000000 19 O 3.370832 2.648379 2.769253 0.000000 20 O 3.822261 3.044018 2.542886 1.422332 0.000000 21 H 4.496126 3.930408 3.264192 1.867598 0.960967 22 O 2.918149 2.649179 4.112101 3.920867 5.014068 23 O 3.796649 3.113745 4.797974 4.691554 5.663206 21 22 23 21 H 0.000000 22 O 5.717784 0.000000 23 O 6.454675 1.297365 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.330252 -1.450742 1.423940 2 6 0 2.199609 -0.368786 1.389874 3 1 0 1.920111 -0.023483 2.384720 4 1 0 3.149856 0.094814 1.130441 5 6 0 1.125141 0.012919 0.378915 6 6 0 -0.168665 -0.746687 0.689306 7 1 0 -0.444941 -0.556596 1.728119 8 1 0 0.044875 -1.813546 0.612458 9 6 0 -1.366258 -0.431197 -0.192164 10 1 0 -1.059024 -0.122422 -1.189624 11 6 0 -2.371632 -1.559833 -0.264766 12 1 0 -2.668027 -1.877907 0.735206 13 1 0 -1.927857 -2.409137 -0.782384 14 1 0 -3.255850 -1.242761 -0.813546 15 6 0 0.933970 1.522521 0.323641 16 1 0 0.529938 1.881201 1.269399 17 1 0 0.245814 1.805109 -0.470170 18 1 0 1.885939 2.015596 0.141759 19 8 0 1.459169 -0.505093 -0.922550 20 8 0 2.615977 0.151522 -1.426215 21 1 0 3.279514 -0.538056 -1.338699 22 8 0 -2.013029 0.736689 0.409747 23 8 0 -2.830065 1.324920 -0.408540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1075144 0.7526009 0.7178166 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.7055338650 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.6898411696 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.29D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.028112 -0.001889 0.002108 Ang= -3.24 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) = -537.184880229 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0058 = 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 0.000049433 -0.000231433 0.000014509 2 6 -0.000339675 -0.000183747 -0.000256426 3 1 0.000026602 0.000122723 0.000185278 4 1 0.000278647 0.000254874 0.000013803 5 6 -0.000501095 0.000376084 -0.000044459 6 6 -0.000173327 0.000200402 0.000208816 7 1 -0.000058550 0.000008403 0.000270437 8 1 -0.000085405 -0.000210384 -0.000182660 9 6 0.000073798 0.000338039 -0.000569201 10 1 0.000138900 -0.000096015 -0.000224131 11 6 0.000089010 0.000005236 0.000245344 12 1 -0.000120801 -0.000094793 0.000186555 13 1 0.000106090 -0.000156400 -0.000120121 14 1 -0.000137586 0.000144191 -0.000092386 15 6 0.000111368 0.000003552 0.000144944 16 1 -0.000107410 0.000051258 0.000166407 17 1 -0.000067082 -0.000025327 -0.000154532 18 1 0.000216213 0.000034092 -0.000053029 19 8 0.000258416 -0.000141736 -0.000162713 20 8 -0.000546142 0.000599348 -0.000057956 21 1 0.000713641 -0.000708614 -0.000067286 22 8 0.000752446 -0.000554922 0.001564258 23 8 -0.000677490 0.000265168 -0.001015449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564258 RMS 0.000355248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182856 RMS 0.000212392 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.47D-05 DEPred=-7.60D-05 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6449D-01 Trust test= 7.20D-01 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00328 0.00346 0.00393 0.00459 Eigenvalues --- 0.00590 0.00624 0.01003 0.03243 0.03952 Eigenvalues --- 0.04094 0.04756 0.05163 0.05534 0.05540 Eigenvalues --- 0.05630 0.05654 0.05663 0.05802 0.05838 Eigenvalues --- 0.07260 0.07726 0.08941 0.12611 0.14811 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16108 0.16122 Eigenvalues --- 0.16824 0.17073 0.19238 0.22262 0.24833 Eigenvalues --- 0.26288 0.28370 0.29198 0.29452 0.29875 Eigenvalues --- 0.30979 0.33953 0.34053 0.34060 0.34077 Eigenvalues --- 0.34134 0.34160 0.34215 0.34316 0.34347 Eigenvalues --- 0.34425 0.34489 0.34653 0.34872 0.36083 Eigenvalues --- 0.40280 0.52706 0.60085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.30004248D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79093 0.20907 Iteration 1 RMS(Cart)= 0.00823178 RMS(Int)= 0.00003793 Iteration 2 RMS(Cart)= 0.00004251 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06046 0.00024 -0.00025 0.00095 0.00070 2.06116 R2 2.05891 0.00020 -0.00022 0.00087 0.00065 2.05956 R3 2.05729 0.00035 -0.00026 0.00119 0.00092 2.05821 R4 2.87972 -0.00001 -0.00085 0.00116 0.00031 2.88003 R5 2.89522 0.00021 -0.00004 0.00046 0.00042 2.89564 R6 2.87741 0.00004 -0.00065 0.00096 0.00031 2.87772 R7 2.72129 0.00044 0.00023 0.00071 0.00094 2.72223 R8 2.06283 0.00027 -0.00017 0.00091 0.00075 2.06358 R9 2.06118 0.00020 -0.00022 0.00084 0.00063 2.06181 R10 2.87260 -0.00019 -0.00044 0.00007 -0.00037 2.87223 R11 2.05682 0.00022 -0.00034 0.00099 0.00065 2.05747 R12 2.85959 0.00011 -0.00076 0.00140 0.00064 2.86023 R13 2.76738 -0.00003 0.00029 -0.00008 0.00021 2.76759 R14 2.06055 0.00023 -0.00027 0.00096 0.00070 2.06125 R15 2.05814 0.00022 -0.00021 0.00089 0.00068 2.05882 R16 2.05584 0.00020 -0.00023 0.00084 0.00062 2.05646 R17 2.05828 0.00020 -0.00022 0.00086 0.00063 2.05892 R18 2.05586 0.00015 -0.00034 0.00091 0.00057 2.05643 R19 2.05490 0.00021 -0.00028 0.00096 0.00068 2.05558 R20 2.68782 0.00013 0.00128 -0.00065 0.00063 2.68845 R21 1.81597 0.00100 -0.00044 0.00222 0.00178 1.81775 R22 2.45166 0.00118 0.00017 0.00174 0.00191 2.45358 A1 1.89304 -0.00001 0.00014 0.00003 0.00017 1.89322 A2 1.90226 0.00001 0.00013 0.00011 0.00024 1.90250 A3 1.93239 0.00005 -0.00013 0.00067 0.00054 1.93293 A4 1.88236 -0.00010 0.00030 -0.00123 -0.00093 1.88143 A5 1.92356 0.00003 -0.00020 0.00032 0.00012 1.92369 A6 1.92909 0.00000 -0.00023 0.00005 -0.00018 1.92891 A7 1.91435 -0.00011 -0.00050 0.00012 -0.00037 1.91398 A8 1.94007 -0.00007 -0.00014 -0.00017 -0.00031 1.93976 A9 1.92401 -0.00007 -0.00041 -0.00052 -0.00093 1.92309 A10 1.97455 0.00017 0.00051 0.00044 0.00094 1.97550 A11 1.77280 0.00002 0.00039 -0.00025 0.00014 1.77294 A12 1.93152 0.00005 0.00015 0.00036 0.00051 1.93203 A13 1.89673 0.00001 0.00044 0.00005 0.00049 1.89721 A14 1.88110 0.00000 -0.00055 0.00061 0.00006 1.88116 A15 2.03189 0.00013 0.00059 -0.00079 -0.00021 2.03168 A16 1.86181 0.00005 -0.00007 0.00053 0.00046 1.86227 A17 1.89262 -0.00002 -0.00017 0.00078 0.00061 1.89323 A18 1.89271 -0.00017 -0.00028 -0.00108 -0.00136 1.89135 A19 1.94755 0.00002 0.00020 0.00035 0.00054 1.94809 A20 1.97844 -0.00005 -0.00028 -0.00044 -0.00071 1.97773 A21 1.84952 -0.00002 0.00025 -0.00154 -0.00128 1.84823 A22 1.93388 0.00002 0.00019 0.00025 0.00044 1.93432 A23 1.84948 0.00017 0.00024 0.00184 0.00207 1.85156 A24 1.89769 -0.00013 -0.00060 -0.00040 -0.00100 1.89669 A25 1.93282 0.00013 -0.00011 0.00087 0.00076 1.93357 A26 1.91103 -0.00003 -0.00012 0.00010 -0.00002 1.91101 A27 1.92497 -0.00015 -0.00019 -0.00064 -0.00083 1.92415 A28 1.89561 -0.00001 0.00013 0.00003 0.00016 1.89578 A29 1.90360 0.00000 0.00017 -0.00033 -0.00016 1.90344 A30 1.89516 0.00006 0.00012 -0.00003 0.00009 1.89525 A31 1.91935 0.00003 -0.00018 0.00049 0.00031 1.91965 A32 1.94274 -0.00009 0.00015 -0.00082 -0.00068 1.94207 A33 1.92379 -0.00008 -0.00036 0.00004 -0.00032 1.92347 A34 1.88956 0.00004 0.00014 0.00008 0.00022 1.88978 A35 1.89722 0.00005 0.00005 0.00037 0.00042 1.89764 A36 1.89013 0.00006 0.00021 -0.00014 0.00007 1.89020 A37 1.92051 0.00041 0.00033 -0.00041 -0.00008 1.92043 A38 1.77018 0.00015 -0.00059 0.00020 -0.00039 1.76979 A39 1.96112 -0.00098 -0.00058 -0.00266 -0.00324 1.95787 D1 0.94438 -0.00004 0.00109 0.00111 0.00220 0.94659 D2 3.14114 0.00005 0.00128 0.00164 0.00292 -3.13912 D3 -0.99360 0.00003 0.00110 0.00162 0.00272 -0.99088 D4 -1.15008 -0.00008 0.00113 0.00043 0.00156 -1.14852 D5 1.04667 0.00001 0.00132 0.00096 0.00228 1.04895 D6 -3.08807 -0.00002 0.00114 0.00094 0.00207 -3.08600 D7 3.05402 0.00001 0.00102 0.00173 0.00275 3.05677 D8 -1.03240 0.00010 0.00121 0.00226 0.00347 -1.02893 D9 1.11604 0.00008 0.00103 0.00223 0.00326 1.11930 D10 0.95241 -0.00001 -0.00242 -0.00636 -0.00878 0.94363 D11 -1.05894 -0.00007 -0.00227 -0.00733 -0.00961 -1.06855 D12 3.09449 0.00006 -0.00187 -0.00585 -0.00772 3.08677 D13 -1.22453 0.00003 -0.00223 -0.00655 -0.00878 -1.23331 D14 3.04731 -0.00003 -0.00208 -0.00752 -0.00960 3.03771 D15 0.91756 0.00010 -0.00168 -0.00604 -0.00772 0.90984 D16 2.98804 -0.00012 -0.00289 -0.00703 -0.00992 2.97812 D17 0.97669 -0.00018 -0.00274 -0.00800 -0.01074 0.96595 D18 -1.15306 -0.00005 -0.00234 -0.00652 -0.00885 -1.16192 D19 -1.15345 -0.00003 -0.00163 -0.00047 -0.00210 -1.15555 D20 3.03572 -0.00004 -0.00179 -0.00036 -0.00215 3.03357 D21 0.93803 0.00000 -0.00191 0.00033 -0.00158 0.93645 D22 1.00946 -0.00010 -0.00201 -0.00011 -0.00213 1.00734 D23 -1.08456 -0.00011 -0.00217 0.00000 -0.00217 -1.08673 D24 3.10094 -0.00007 -0.00229 0.00068 -0.00161 3.09933 D25 2.98561 0.00006 -0.00113 0.00007 -0.00106 2.98455 D26 0.89159 0.00005 -0.00128 0.00017 -0.00111 0.89048 D27 -1.20609 0.00009 -0.00141 0.00086 -0.00055 -1.20664 D28 -1.17306 0.00006 0.00241 0.00214 0.00456 -1.16850 D29 3.08155 0.00020 0.00295 0.00235 0.00529 3.08685 D30 0.98037 -0.00003 0.00207 0.00181 0.00388 0.98425 D31 0.50606 -0.00001 -0.00533 0.00172 -0.00360 0.50246 D32 2.70408 -0.00001 -0.00512 0.00199 -0.00313 2.70095 D33 -1.49922 -0.00021 -0.00585 0.00025 -0.00560 -1.50482 D34 2.65028 0.00007 -0.00446 0.00185 -0.00261 2.64768 D35 -1.43488 0.00008 -0.00426 0.00212 -0.00214 -1.43702 D36 0.64500 -0.00012 -0.00498 0.00038 -0.00461 0.64040 D37 -1.61758 0.00003 -0.00479 0.00233 -0.00246 -1.62004 D38 0.58044 0.00003 -0.00459 0.00260 -0.00199 0.57845 D39 2.66033 -0.00016 -0.00531 0.00085 -0.00446 2.65587 D40 0.92226 -0.00003 0.00006 -0.00119 -0.00113 0.92113 D41 -1.16760 -0.00008 0.00004 -0.00184 -0.00180 -1.16939 D42 3.03114 -0.00004 0.00007 -0.00146 -0.00139 3.02975 D43 3.12754 -0.00002 0.00026 -0.00087 -0.00061 3.12693 D44 1.03768 -0.00007 0.00024 -0.00151 -0.00127 1.03641 D45 -1.04677 -0.00004 0.00028 -0.00114 -0.00086 -1.04763 D46 -1.12975 0.00011 0.00030 0.00126 0.00156 -1.12819 D47 3.06357 0.00006 0.00029 0.00061 0.00090 3.06447 D48 0.97913 0.00010 0.00032 0.00099 0.00131 0.98043 D49 2.84900 0.00009 0.00139 0.00083 0.00222 2.85121 D50 0.77765 0.00000 0.00092 0.00029 0.00122 0.77886 D51 -1.30190 -0.00005 0.00088 -0.00080 0.00008 -1.30182 D52 1.86624 0.00023 0.01737 0.00512 0.02249 1.88873 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.032944 0.001800 NO RMS Displacement 0.008220 0.001200 NO Predicted change in Energy=-1.239189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.338125 -1.470131 1.401203 2 6 0 2.209444 -0.387403 1.372844 3 1 0 1.935923 -0.045878 2.371025 4 1 0 3.159747 0.075990 1.111204 5 6 0 1.130902 0.002031 0.368949 6 6 0 -0.164057 -0.754073 0.684145 7 1 0 -0.429425 -0.574044 1.727997 8 1 0 0.042656 -1.821471 0.592788 9 6 0 -1.367948 -0.423494 -0.182759 10 1 0 -1.068719 -0.102735 -1.179245 11 6 0 -2.377547 -1.548495 -0.260030 12 1 0 -2.665698 -1.879270 0.738631 13 1 0 -1.941442 -2.392325 -0.793630 14 1 0 -3.266146 -1.220875 -0.796035 15 6 0 0.946269 1.512815 0.319602 16 1 0 0.547043 1.870407 1.268195 17 1 0 0.256363 1.800622 -0.471223 18 1 0 1.900181 2.002097 0.135494 19 8 0 1.456794 -0.513949 -0.935932 20 8 0 2.617607 0.135375 -1.440777 21 1 0 3.271367 -0.567358 -1.377256 22 8 0 -2.006004 0.736992 0.442577 23 8 0 -2.830337 1.335910 -0.362130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090717 0.000000 3 H 1.769411 1.089871 0.000000 4 H 1.774725 1.089157 1.760609 0.000000 5 C 2.165687 1.524047 2.158394 2.161625 0.000000 6 C 2.699598 2.498452 2.785143 3.452399 1.532306 7 H 2.927303 2.669194 2.507452 3.699342 2.147905 8 H 2.458893 2.712934 3.146318 3.685834 2.135309 9 C 4.164056 3.901146 4.192847 4.735382 2.594167 10 H 4.487212 4.164198 4.651400 4.812278 2.691879 11 C 5.000340 5.005487 5.271274 5.931345 3.887024 12 H 5.064054 5.137597 5.215453 6.156107 4.253249 13 H 4.897186 5.093444 5.527640 5.978553 4.064951 14 H 6.024769 5.948176 6.202613 6.827263 4.710278 15 C 3.464836 2.513117 2.759941 2.755101 1.522824 16 H 3.792738 2.805750 2.611010 3.173453 2.154150 17 H 4.305525 3.464472 3.782706 3.729353 2.169248 18 H 3.721583 2.708576 3.032009 2.499681 2.155586 19 O 2.674552 2.431654 3.374110 2.727424 1.440540 20 O 3.276066 2.890736 3.876516 2.609607 2.345886 21 H 3.066884 2.953492 4.013099 2.572701 2.820466 22 O 4.966066 4.460904 4.457644 5.250616 3.222696 23 O 6.139724 5.601726 5.665396 6.295968 4.243244 6 7 8 9 10 6 C 0.000000 7 H 1.091997 0.000000 8 H 1.091062 1.751466 0.000000 9 C 1.519920 2.134122 2.132045 0.000000 10 H 2.171376 3.013782 2.707270 1.088765 0.000000 11 C 2.534188 2.949065 2.580542 1.513568 2.155970 12 H 2.743582 2.771890 2.712893 2.156942 3.063440 13 H 2.833158 3.457013 2.486900 2.139709 2.480436 14 H 3.468688 3.851768 3.638367 2.148274 2.495150 15 C 2.550392 2.868988 3.465345 3.058964 2.986089 16 H 2.781128 2.672125 3.786892 3.321812 3.534676 17 H 2.835153 3.308461 3.781184 2.769168 2.424852 18 H 3.486914 3.820946 4.275417 4.082333 3.869525 19 O 2.304228 3.264652 2.458940 2.924828 2.570314 20 O 3.611657 4.452955 3.820341 4.216585 3.703255 21 H 4.010783 4.830995 3.984778 4.792783 4.369375 22 O 2.382099 2.420067 3.281053 1.464544 2.052791 23 O 3.545669 3.712268 4.374359 2.294833 2.416749 11 12 13 14 15 11 C 0.000000 12 H 1.090764 0.000000 13 H 1.089479 1.770761 0.000000 14 H 1.088231 1.774605 1.768373 0.000000 15 C 4.555804 4.972739 4.982798 5.144138 0.000000 16 H 4.751588 4.966107 5.349258 5.325174 1.089532 17 H 4.265990 4.852195 4.745007 4.652206 1.088214 18 H 5.573338 6.022959 5.910353 6.160051 1.087768 19 O 4.028560 4.654374 3.885428 4.777602 2.438191 20 O 5.401957 6.059862 5.252903 6.072368 2.790994 21 H 5.841323 6.437922 5.553783 6.595755 3.551412 22 O 2.419742 2.714346 3.365264 2.637302 3.054987 23 O 2.921513 3.402377 3.856950 2.629706 3.841720 16 17 18 19 20 16 H 0.000000 17 H 1.764919 0.000000 18 H 1.769558 1.763756 0.000000 19 O 3.372088 2.648439 2.770385 0.000000 20 O 3.825716 3.047714 2.546367 1.422665 0.000000 21 H 4.512544 3.939350 3.281869 1.868233 0.961910 22 O 2.912786 2.661699 4.117410 3.931426 5.028593 23 O 3.788184 3.123391 4.803044 4.704330 5.681977 21 22 23 21 H 0.000000 22 O 5.732693 0.000000 23 O 6.471762 1.298376 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.329760 -1.414005 1.459746 2 6 0 2.194829 -0.333215 1.401881 3 1 0 1.909265 0.032445 2.388067 4 1 0 3.144888 0.129190 1.137619 5 6 0 1.124064 0.023153 0.377585 6 6 0 -0.169395 -0.732636 0.699623 7 1 0 -0.446289 -0.527174 1.735756 8 1 0 0.044669 -1.800727 0.638187 9 6 0 -1.366517 -0.432327 -0.187435 10 1 0 -1.059265 -0.135735 -1.188953 11 6 0 -2.368475 -1.565297 -0.245274 12 1 0 -2.664611 -1.871775 0.758788 13 1 0 -1.921956 -2.419965 -0.752353 14 1 0 -3.253624 -1.257346 -0.798377 15 6 0 0.930810 1.530947 0.287021 16 1 0 0.519948 1.910586 1.221980 17 1 0 0.247133 1.793719 -0.517806 18 1 0 1.883543 2.021272 0.099622 19 8 0 1.466123 -0.524554 -0.910113 20 8 0 2.627990 0.118712 -1.420262 21 1 0 3.285315 -0.577996 -1.331988 22 8 0 -2.017806 0.740000 0.401092 23 8 0 -2.837640 1.312563 -0.427053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1122340 0.7510126 0.7163505 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.5118260705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.4961413969 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.29D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009710 0.000784 -0.000546 Ang= 1.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184893100 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0058 = 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 -0.000018324 0.000018267 -0.000007001 2 6 -0.000037962 -0.000022654 -0.000070807 3 1 0.000001862 0.000018081 -0.000001559 4 1 -0.000010405 0.000009489 0.000001588 5 6 -0.000036807 0.000033107 0.000130999 6 6 0.000046729 -0.000026959 0.000058402 7 1 -0.000017342 -0.000010501 -0.000044153 8 1 0.000049813 0.000018502 -0.000011887 9 6 -0.000002369 0.000082296 0.000070017 10 1 -0.000027089 -0.000052513 0.000037805 11 6 0.000011344 -0.000033486 0.000014039 12 1 0.000018682 0.000029939 -0.000022906 13 1 0.000003386 0.000016226 -0.000000319 14 1 0.000008829 0.000017752 0.000005862 15 6 0.000051404 -0.000016733 0.000025628 16 1 0.000009576 -0.000029921 -0.000028518 17 1 0.000023548 -0.000000548 -0.000008390 18 1 0.000000006 -0.000043502 -0.000013106 19 8 0.000001352 -0.000017448 -0.000047681 20 8 0.000010160 0.000038561 -0.000009678 21 1 -0.000029329 0.000002353 0.000017567 22 8 0.000244792 -0.000270101 0.000158255 23 8 -0.000301859 0.000239796 -0.000254157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301859 RMS 0.000080275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459615 RMS 0.000054302 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.29D-05 DEPred=-1.24D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 8.4853D-01 1.1953D-01 Trust test= 1.04D+00 RLast= 3.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00258 0.00329 0.00345 0.00393 0.00458 Eigenvalues --- 0.00591 0.00635 0.01033 0.03193 0.03948 Eigenvalues --- 0.04091 0.04755 0.05223 0.05520 0.05540 Eigenvalues --- 0.05624 0.05654 0.05661 0.05780 0.05810 Eigenvalues --- 0.07233 0.07697 0.08955 0.12693 0.15287 Eigenvalues --- 0.15764 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16088 0.16129 Eigenvalues --- 0.16804 0.17050 0.19263 0.22336 0.25297 Eigenvalues --- 0.27155 0.28588 0.29216 0.29530 0.30012 Eigenvalues --- 0.31000 0.33941 0.33996 0.34058 0.34087 Eigenvalues --- 0.34110 0.34142 0.34254 0.34261 0.34349 Eigenvalues --- 0.34420 0.34469 0.34693 0.35356 0.36337 Eigenvalues --- 0.40845 0.51307 0.57791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.06121814D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91341 0.06840 0.01819 Iteration 1 RMS(Cart)= 0.00350629 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06116 -0.00002 -0.00008 0.00009 0.00001 2.06116 R2 2.05956 0.00000 -0.00008 0.00014 0.00007 2.05962 R3 2.05821 -0.00001 -0.00010 0.00017 0.00007 2.05828 R4 2.88003 -0.00010 -0.00010 -0.00021 -0.00031 2.87972 R5 2.89564 -0.00003 -0.00004 -0.00006 -0.00010 2.89554 R6 2.87772 -0.00010 -0.00008 -0.00022 -0.00030 2.87742 R7 2.72223 0.00002 -0.00006 0.00019 0.00013 2.72235 R8 2.06358 -0.00004 -0.00008 0.00004 -0.00004 2.06354 R9 2.06181 -0.00001 -0.00007 0.00011 0.00003 2.06184 R10 2.87223 0.00004 -0.00001 0.00006 0.00005 2.87229 R11 2.05747 -0.00006 -0.00009 -0.00001 -0.00009 2.05737 R12 2.86023 -0.00005 -0.00012 0.00001 -0.00011 2.86012 R13 2.76759 -0.00004 0.00001 -0.00012 -0.00011 2.76748 R14 2.06125 -0.00004 -0.00008 0.00005 -0.00004 2.06121 R15 2.05882 -0.00001 -0.00008 0.00011 0.00003 2.05885 R16 2.05646 0.00000 -0.00007 0.00011 0.00004 2.05650 R17 2.05892 -0.00004 -0.00007 0.00003 -0.00004 2.05887 R18 2.05643 -0.00001 -0.00008 0.00010 0.00002 2.05645 R19 2.05558 -0.00002 -0.00008 0.00010 0.00001 2.05560 R20 2.68845 0.00000 0.00006 -0.00003 0.00003 2.68847 R21 1.81775 -0.00002 -0.00019 0.00032 0.00013 1.81787 R22 2.45358 0.00046 -0.00015 0.00100 0.00084 2.45442 A1 1.89322 0.00001 0.00000 0.00012 0.00012 1.89334 A2 1.90250 0.00002 -0.00001 0.00017 0.00016 1.90266 A3 1.93293 -0.00002 -0.00006 0.00004 -0.00002 1.93291 A4 1.88143 0.00000 0.00011 -0.00026 -0.00015 1.88127 A5 1.92369 -0.00001 -0.00003 -0.00001 -0.00004 1.92364 A6 1.92891 -0.00001 0.00000 -0.00006 -0.00006 1.92885 A7 1.91398 -0.00004 -0.00001 -0.00009 -0.00011 1.91387 A8 1.93976 -0.00003 0.00001 -0.00023 -0.00022 1.93955 A9 1.92309 0.00003 0.00004 -0.00021 -0.00016 1.92292 A10 1.97550 0.00009 -0.00004 0.00084 0.00080 1.97630 A11 1.77294 -0.00001 0.00002 0.00001 0.00003 1.77298 A12 1.93203 -0.00004 -0.00003 -0.00032 -0.00035 1.93168 A13 1.89721 0.00001 0.00000 0.00042 0.00041 1.89762 A14 1.88116 -0.00006 -0.00005 -0.00059 -0.00064 1.88051 A15 2.03168 0.00006 0.00007 0.00014 0.00021 2.03189 A16 1.86227 0.00002 -0.00005 0.00017 0.00012 1.86239 A17 1.89323 -0.00003 -0.00007 0.00027 0.00020 1.89343 A18 1.89135 0.00000 0.00009 -0.00041 -0.00032 1.89103 A19 1.94809 0.00000 -0.00003 0.00005 0.00002 1.94812 A20 1.97773 -0.00004 0.00004 -0.00030 -0.00026 1.97747 A21 1.84823 0.00009 0.00013 0.00039 0.00052 1.84875 A22 1.93432 0.00000 -0.00002 -0.00027 -0.00029 1.93403 A23 1.85156 -0.00001 -0.00016 0.00046 0.00030 1.85186 A24 1.89669 -0.00004 0.00003 -0.00025 -0.00022 1.89648 A25 1.93357 -0.00003 -0.00008 0.00000 -0.00008 1.93350 A26 1.91101 -0.00001 -0.00001 0.00000 -0.00001 1.91100 A27 1.92415 -0.00002 0.00006 -0.00029 -0.00024 1.92391 A28 1.89578 0.00002 0.00000 0.00018 0.00018 1.89595 A29 1.90344 0.00002 0.00003 0.00002 0.00004 1.90348 A30 1.89525 0.00002 0.00000 0.00011 0.00012 1.89537 A31 1.91965 -0.00001 -0.00004 0.00005 0.00000 1.91966 A32 1.94207 0.00001 0.00007 -0.00007 0.00000 1.94207 A33 1.92347 -0.00006 0.00000 -0.00041 -0.00042 1.92305 A34 1.88978 0.00001 -0.00001 0.00022 0.00021 1.89000 A35 1.89764 0.00004 -0.00003 0.00028 0.00024 1.89789 A36 1.89020 0.00001 0.00001 -0.00005 -0.00003 1.89017 A37 1.92043 -0.00007 0.00004 -0.00031 -0.00027 1.92016 A38 1.76979 -0.00005 -0.00002 -0.00029 -0.00031 1.76948 A39 1.95787 0.00011 0.00023 -0.00020 0.00003 1.95790 D1 0.94659 -0.00003 -0.00010 -0.00061 -0.00071 0.94588 D2 -3.13912 0.00004 -0.00014 0.00024 0.00009 -3.13902 D3 -0.99088 -0.00002 -0.00014 -0.00047 -0.00061 -0.99150 D4 -1.14852 -0.00003 -0.00004 -0.00078 -0.00082 -1.14934 D5 1.04895 0.00003 -0.00008 0.00007 -0.00002 1.04894 D6 -3.08600 -0.00002 -0.00008 -0.00064 -0.00072 -3.08672 D7 3.05677 -0.00002 -0.00015 -0.00041 -0.00056 3.05621 D8 -1.02893 0.00004 -0.00019 0.00044 0.00024 -1.02869 D9 1.11930 -0.00001 -0.00019 -0.00027 -0.00046 1.11884 D10 0.94363 0.00000 0.00055 0.00382 0.00437 0.94800 D11 -1.06855 0.00001 0.00063 0.00372 0.00436 -1.06419 D12 3.08677 0.00002 0.00051 0.00462 0.00513 3.09190 D13 -1.23331 0.00000 0.00057 0.00358 0.00415 -1.22916 D14 3.03771 0.00001 0.00065 0.00348 0.00413 3.04184 D15 0.90984 0.00002 0.00052 0.00438 0.00490 0.91474 D16 2.97812 0.00001 0.00061 0.00355 0.00416 2.98228 D17 0.96595 0.00002 0.00069 0.00345 0.00415 0.97010 D18 -1.16192 0.00003 0.00056 0.00435 0.00492 -1.15700 D19 -1.15555 0.00000 0.00004 -0.00119 -0.00115 -1.15670 D20 3.03357 -0.00002 0.00003 -0.00145 -0.00142 3.03214 D21 0.93645 0.00000 -0.00003 -0.00108 -0.00111 0.93534 D22 1.00734 0.00000 0.00001 -0.00086 -0.00085 1.00649 D23 -1.08673 -0.00002 0.00000 -0.00112 -0.00112 -1.08786 D24 3.09933 -0.00001 -0.00006 -0.00075 -0.00081 3.09853 D25 2.98455 0.00001 -0.00001 -0.00054 -0.00055 2.98400 D26 0.89048 0.00000 -0.00002 -0.00081 -0.00082 0.88966 D27 -1.20664 0.00001 -0.00008 -0.00043 -0.00051 -1.20715 D28 -1.16850 -0.00002 -0.00018 -0.00104 -0.00122 -1.16973 D29 3.08685 0.00002 -0.00020 -0.00085 -0.00105 3.08579 D30 0.98425 -0.00006 -0.00016 -0.00169 -0.00185 0.98240 D31 0.50246 0.00000 -0.00015 0.00034 0.00019 0.50264 D32 2.70095 -0.00003 -0.00017 -0.00023 -0.00040 2.70055 D33 -1.50482 -0.00004 -0.00002 -0.00045 -0.00047 -1.50530 D34 2.64768 0.00004 -0.00016 0.00121 0.00105 2.64873 D35 -1.43702 0.00001 -0.00019 0.00065 0.00046 -1.43655 D36 0.64040 0.00000 -0.00003 0.00042 0.00039 0.64079 D37 -1.62004 0.00004 -0.00020 0.00134 0.00113 -1.61891 D38 0.57845 0.00001 -0.00023 0.00077 0.00055 0.57900 D39 2.65587 0.00000 -0.00008 0.00055 0.00047 2.65634 D40 0.92113 0.00003 0.00010 -0.00007 0.00003 0.92116 D41 -1.16939 0.00003 0.00016 -0.00029 -0.00013 -1.16952 D42 3.02975 0.00002 0.00013 -0.00025 -0.00012 3.02963 D43 3.12693 0.00000 0.00008 -0.00046 -0.00038 3.12655 D44 1.03641 0.00000 0.00013 -0.00068 -0.00054 1.03586 D45 -1.04763 0.00000 0.00010 -0.00063 -0.00053 -1.04816 D46 -1.12819 -0.00003 -0.00011 -0.00020 -0.00031 -1.12850 D47 3.06447 -0.00003 -0.00005 -0.00042 -0.00048 3.06400 D48 0.98043 -0.00003 -0.00009 -0.00038 -0.00046 0.97997 D49 2.85121 0.00002 -0.00007 0.00053 0.00046 2.85167 D50 0.77886 -0.00002 -0.00002 0.00006 0.00003 0.77889 D51 -1.30182 0.00000 0.00007 0.00025 0.00032 -1.30150 D52 1.88873 -0.00002 -0.00044 -0.00075 -0.00119 1.88754 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000054 0.000300 YES Maximum Displacement 0.015031 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-9.074144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.336457 -1.472365 1.398595 2 6 0 2.209558 -0.389388 1.371611 3 1 0 1.938032 -0.048369 2.370548 4 1 0 3.160227 0.072870 1.109143 5 6 0 1.130360 0.002896 0.369785 6 6 0 -0.165000 -0.752202 0.685498 7 1 0 -0.431557 -0.570146 1.728674 8 1 0 0.042199 -1.819716 0.596405 9 6 0 -1.368016 -0.424139 -0.183624 10 1 0 -1.067797 -0.106376 -1.180719 11 6 0 -2.376940 -1.549794 -0.258979 12 1 0 -2.665942 -1.877993 0.740265 13 1 0 -1.939892 -2.394769 -0.790021 14 1 0 -3.265101 -1.223751 -0.796714 15 6 0 0.948526 1.513922 0.322478 16 1 0 0.550272 1.871007 1.271643 17 1 0 0.259107 1.804068 -0.467935 18 1 0 1.903486 2.001274 0.138648 19 8 0 1.454157 -0.511630 -0.936265 20 8 0 2.614292 0.138355 -1.441857 21 1 0 3.268235 -0.564360 -1.379012 22 8 0 -2.007678 0.737621 0.437554 23 8 0 -2.831886 1.333728 -0.370084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090720 0.000000 3 H 1.769519 1.089905 0.000000 4 H 1.774861 1.089194 1.760568 0.000000 5 C 2.165529 1.523881 2.158244 2.161460 0.000000 6 C 2.698968 2.498182 2.785232 3.452152 1.532255 7 H 2.929991 2.671264 2.509822 3.701108 2.148148 8 H 2.455154 2.710024 3.143157 3.683325 2.134799 9 C 4.162368 3.901153 4.194634 4.735319 2.594321 10 H 4.484164 4.163597 4.652942 4.811630 2.692191 11 C 4.996965 5.004132 5.271402 5.930010 3.886816 12 H 5.061811 5.136638 5.215547 6.155176 4.252870 13 H 4.891628 5.090397 5.525675 5.975557 4.064528 14 H 6.021515 5.947242 6.203682 6.826299 4.710144 15 C 3.464432 2.512662 2.759432 2.754468 1.522663 16 H 3.792718 2.805817 2.611030 3.173574 2.153994 17 H 4.305151 3.464020 3.782499 3.728367 2.169119 18 H 3.720363 2.707239 3.030446 2.498000 2.155149 19 O 2.674516 2.431433 3.373982 2.726905 1.440606 20 O 3.277160 2.891008 3.876419 2.609585 2.345730 21 H 3.067211 2.952514 4.011843 2.570728 2.819677 22 O 4.967811 4.464044 4.463505 5.253586 3.223615 23 O 6.141185 5.605247 5.672158 6.299468 4.244751 6 7 8 9 10 6 C 0.000000 7 H 1.091976 0.000000 8 H 1.091080 1.751543 0.000000 9 C 1.519949 2.134281 2.131851 0.000000 10 H 2.171382 3.014042 2.706621 1.088716 0.000000 11 C 2.533943 2.948727 2.580073 1.513508 2.155671 12 H 2.743194 2.771262 2.712585 2.156821 3.063148 13 H 2.832918 3.456609 2.486272 2.139659 2.479907 14 H 3.468420 3.851462 3.637883 2.148067 2.494822 15 C 2.550891 2.867988 3.465489 3.062448 2.991743 16 H 2.781440 2.670598 3.786228 3.326459 3.541507 17 H 2.836334 3.307416 3.783078 2.773674 2.432803 18 H 3.487021 3.820054 4.274799 4.085244 3.874460 19 O 2.304271 3.265155 2.460446 2.922119 2.565978 20 O 3.611537 4.453250 3.821547 4.214063 3.699441 21 H 4.010560 4.831791 3.985662 4.789930 4.364658 22 O 2.382543 2.421033 3.281342 1.464485 2.052928 23 O 3.546497 3.713637 4.374777 2.295165 2.417238 11 12 13 14 15 11 C 0.000000 12 H 1.090745 0.000000 13 H 1.089495 1.770871 0.000000 14 H 1.088252 1.774635 1.768477 0.000000 15 C 4.558857 4.974336 4.985828 5.148019 0.000000 16 H 4.755340 4.968038 5.352403 5.330356 1.089509 17 H 4.270924 4.855227 4.750743 4.657878 1.088226 18 H 5.575863 6.024146 5.912629 6.163602 1.087775 19 O 4.026638 4.653270 3.884220 4.774724 2.437818 20 O 5.400134 6.058729 5.251875 6.069498 2.789237 21 H 5.838969 6.436725 5.551746 6.592295 3.548997 22 O 2.419459 2.714108 3.365026 2.636572 3.058599 23 O 2.921304 3.402288 3.856642 2.628761 3.847549 16 17 18 19 20 16 H 0.000000 17 H 1.765047 0.000000 18 H 1.769699 1.763751 0.000000 19 O 3.371769 2.647628 2.769842 0.000000 20 O 3.824310 3.044671 2.544349 1.422679 0.000000 21 H 4.510467 3.936288 3.278462 1.868070 0.961977 22 O 2.919482 2.663744 4.121088 3.928398 5.025327 23 O 3.797753 3.128104 4.809177 4.700646 5.677894 21 22 23 21 H 0.000000 22 O 5.729775 0.000000 23 O 6.467778 1.298823 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.329363 -1.427793 1.446377 2 6 0 2.196916 -0.346265 1.397130 3 1 0 1.914656 0.012643 2.386781 4 1 0 3.147404 0.116038 1.134087 5 6 0 1.124626 0.020459 0.378347 6 6 0 -0.169443 -0.735491 0.697301 7 1 0 -0.446278 -0.534624 1.734328 8 1 0 0.044255 -1.803377 0.630904 9 6 0 -1.366385 -0.431073 -0.188648 10 1 0 -1.058976 -0.131140 -1.189069 11 6 0 -2.368557 -1.563540 -0.250908 12 1 0 -2.664713 -1.873803 0.751964 13 1 0 -1.922266 -2.416272 -0.761470 14 1 0 -3.253612 -1.252946 -0.802726 15 6 0 0.935137 1.529250 0.299939 16 1 0 0.526514 1.902551 1.238397 17 1 0 0.251263 1.800129 -0.502045 18 1 0 1.889079 2.018198 0.115063 19 8 0 1.462826 -0.517614 -0.914497 20 8 0 2.623936 0.128799 -1.422425 21 1 0 3.281043 -0.568935 -1.340100 22 8 0 -2.017780 0.739015 0.404054 23 8 0 -2.837919 1.314712 -0.422314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1110286 0.7511080 0.7165605 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.5009767804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.4852948547 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.29D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003110 -0.000333 0.000201 Ang= -0.36 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) = -537.184893304 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0058 = 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 0.000000845 0.000030675 0.000004446 2 6 0.000009238 -0.000024420 0.000011270 3 1 0.000008408 -0.000004461 -0.000008802 4 1 -0.000021096 -0.000008388 0.000009516 5 6 -0.000035372 0.000012606 0.000042047 6 6 0.000051030 -0.000018767 0.000004726 7 1 0.000006143 -0.000002096 -0.000028403 8 1 0.000000106 0.000013252 0.000000816 9 6 -0.000050001 0.000093422 0.000046552 10 1 0.000004165 0.000005424 0.000035552 11 6 -0.000017863 -0.000048872 -0.000006772 12 1 0.000008434 0.000010246 -0.000017655 13 1 -0.000013951 0.000016535 0.000010561 14 1 0.000014779 -0.000009186 0.000009847 15 6 -0.000033637 0.000010032 0.000008270 16 1 0.000003486 -0.000009047 -0.000019884 17 1 0.000004379 -0.000008717 0.000006574 18 1 -0.000031394 -0.000010489 0.000004012 19 8 0.000021858 0.000010650 -0.000033091 20 8 0.000061117 -0.000108821 -0.000008169 21 1 -0.000040445 0.000073725 -0.000016165 22 8 0.000070163 -0.000047258 -0.000044090 23 8 -0.000020390 0.000023955 -0.000011157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108821 RMS 0.000031061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086651 RMS 0.000023306 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.04D-07 DEPred=-9.07D-07 R= 2.25D-01 Trust test= 2.25D-01 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00311 0.00332 0.00338 0.00393 0.00458 Eigenvalues --- 0.00592 0.00633 0.01067 0.03353 0.03898 Eigenvalues --- 0.04211 0.04739 0.05260 0.05492 0.05540 Eigenvalues --- 0.05611 0.05655 0.05661 0.05810 0.05911 Eigenvalues --- 0.07269 0.07873 0.08958 0.12658 0.15398 Eigenvalues --- 0.15845 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16040 0.16070 0.16352 Eigenvalues --- 0.16914 0.17533 0.19140 0.23468 0.25230 Eigenvalues --- 0.27225 0.28410 0.29148 0.29394 0.30107 Eigenvalues --- 0.31265 0.33474 0.34003 0.34065 0.34076 Eigenvalues --- 0.34113 0.34146 0.34232 0.34260 0.34351 Eigenvalues --- 0.34409 0.34476 0.34691 0.35817 0.36002 Eigenvalues --- 0.40056 0.50293 0.54500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.31959190D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71198 0.27782 0.00969 0.00050 Iteration 1 RMS(Cart)= 0.00153654 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000138 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 2.06116 -0.00003 -0.00001 -0.00005 -0.00006 2.06111 R2 2.05962 -0.00001 -0.00003 0.00001 -0.00001 2.05961 R3 2.05828 -0.00002 -0.00003 -0.00001 -0.00004 2.05824 R4 2.87972 0.00001 0.00009 -0.00009 0.00000 2.87971 R5 2.89554 -0.00006 0.00002 -0.00018 -0.00016 2.89539 R6 2.87742 -0.00001 0.00008 -0.00014 -0.00006 2.87736 R7 2.72235 0.00007 -0.00005 0.00020 0.00015 2.72250 R8 2.06354 -0.00003 0.00000 -0.00007 -0.00007 2.06347 R9 2.06184 -0.00001 -0.00002 0.00000 -0.00002 2.06182 R10 2.87229 0.00000 -0.00001 0.00005 0.00004 2.87233 R11 2.05737 -0.00003 0.00002 -0.00009 -0.00007 2.05730 R12 2.86012 0.00003 0.00002 0.00004 0.00007 2.86018 R13 2.76748 -0.00006 0.00003 -0.00019 -0.00016 2.76732 R14 2.06121 -0.00002 0.00000 -0.00005 -0.00005 2.06116 R15 2.05885 -0.00002 -0.00002 -0.00002 -0.00004 2.05881 R16 2.05650 -0.00002 -0.00002 -0.00001 -0.00003 2.05647 R17 2.05887 -0.00002 0.00001 -0.00005 -0.00005 2.05882 R18 2.05645 -0.00001 -0.00001 0.00000 -0.00001 2.05644 R19 2.05560 -0.00003 -0.00001 -0.00005 -0.00006 2.05553 R20 2.68847 0.00001 -0.00001 0.00000 -0.00001 2.68846 R21 1.81787 -0.00008 -0.00006 -0.00003 -0.00009 1.81778 R22 2.45442 0.00003 -0.00026 0.00043 0.00017 2.45459 A1 1.89334 -0.00001 -0.00004 0.00003 -0.00001 1.89333 A2 1.90266 0.00000 -0.00005 0.00006 0.00002 1.90267 A3 1.93291 0.00001 0.00000 0.00004 0.00004 1.93295 A4 1.88127 -0.00001 0.00005 -0.00013 -0.00007 1.88120 A5 1.92364 0.00001 0.00001 0.00001 0.00002 1.92367 A6 1.92885 0.00000 0.00002 -0.00002 0.00000 1.92885 A7 1.91387 0.00001 0.00003 -0.00005 -0.00002 1.91385 A8 1.93955 0.00003 0.00006 0.00003 0.00010 1.93965 A9 1.92292 -0.00002 0.00005 -0.00002 0.00004 1.92296 A10 1.97630 -0.00006 -0.00024 0.00000 -0.00024 1.97606 A11 1.77298 0.00002 -0.00001 0.00006 0.00005 1.77303 A12 1.93168 0.00001 0.00010 -0.00003 0.00007 1.93175 A13 1.89762 0.00001 -0.00012 0.00006 -0.00006 1.89756 A14 1.88051 0.00002 0.00018 -0.00008 0.00010 1.88062 A15 2.03189 -0.00006 -0.00006 -0.00010 -0.00016 2.03173 A16 1.86239 -0.00001 -0.00004 0.00011 0.00007 1.86246 A17 1.89343 0.00001 -0.00006 -0.00008 -0.00014 1.89329 A18 1.89103 0.00003 0.00010 0.00012 0.00022 1.89125 A19 1.94812 -0.00001 -0.00001 -0.00013 -0.00014 1.94798 A20 1.97747 0.00000 0.00008 -0.00009 -0.00001 1.97746 A21 1.84875 -0.00001 -0.00014 0.00023 0.00010 1.84885 A22 1.93403 0.00001 0.00008 -0.00006 0.00002 1.93405 A23 1.85186 -0.00002 -0.00011 -0.00003 -0.00013 1.85172 A24 1.89648 0.00003 0.00007 0.00009 0.00016 1.89664 A25 1.93350 -0.00001 0.00001 -0.00007 -0.00005 1.93344 A26 1.91100 0.00001 0.00000 0.00003 0.00003 1.91103 A27 1.92391 0.00000 0.00008 -0.00009 -0.00001 1.92390 A28 1.89595 0.00000 -0.00005 0.00008 0.00003 1.89598 A29 1.90348 0.00000 -0.00001 0.00001 0.00000 1.90348 A30 1.89537 0.00000 -0.00003 0.00003 0.00000 1.89537 A31 1.91966 0.00000 0.00000 -0.00001 -0.00001 1.91965 A32 1.94207 -0.00001 0.00001 -0.00005 -0.00005 1.94203 A33 1.92305 0.00001 0.00012 -0.00012 0.00000 1.92305 A34 1.89000 0.00000 -0.00006 0.00008 0.00001 1.89001 A35 1.89789 0.00000 -0.00007 0.00013 0.00006 1.89795 A36 1.89017 0.00000 0.00001 -0.00002 -0.00001 1.89016 A37 1.92016 0.00009 0.00008 0.00017 0.00025 1.92040 A38 1.76948 0.00004 0.00009 0.00012 0.00021 1.76969 A39 1.95790 0.00003 0.00002 0.00013 0.00015 1.95805 D1 0.94588 0.00002 0.00018 -0.00005 0.00013 0.94601 D2 -3.13902 -0.00002 -0.00005 -0.00006 -0.00012 -3.13914 D3 -0.99150 0.00000 0.00015 -0.00009 0.00006 -0.99143 D4 -1.14934 0.00002 0.00022 -0.00012 0.00010 -1.14924 D5 1.04894 -0.00002 -0.00002 -0.00013 -0.00015 1.04879 D6 -3.08672 0.00000 0.00019 -0.00016 0.00003 -3.08669 D7 3.05621 0.00002 0.00014 0.00004 0.00018 3.05639 D8 -1.02869 -0.00002 -0.00010 0.00003 -0.00007 -1.02876 D9 1.11884 0.00001 0.00010 0.00000 0.00011 1.11894 D10 0.94800 0.00001 -0.00118 -0.00088 -0.00205 0.94595 D11 -1.06419 0.00000 -0.00116 -0.00099 -0.00215 -1.06634 D12 3.09190 -0.00002 -0.00140 -0.00101 -0.00241 3.08949 D13 -1.22916 0.00000 -0.00111 -0.00088 -0.00199 -1.23115 D14 3.04184 -0.00001 -0.00110 -0.00099 -0.00209 3.03975 D15 0.91474 -0.00003 -0.00134 -0.00101 -0.00235 0.91239 D16 2.98228 0.00000 -0.00110 -0.00088 -0.00199 2.98030 D17 0.97010 -0.00001 -0.00109 -0.00100 -0.00209 0.96801 D18 -1.15700 -0.00003 -0.00133 -0.00101 -0.00235 -1.15935 D19 -1.15670 0.00000 0.00035 -0.00052 -0.00017 -1.15687 D20 3.03214 0.00001 0.00043 -0.00058 -0.00015 3.03199 D21 0.93534 0.00000 0.00033 -0.00044 -0.00011 0.93523 D22 1.00649 0.00000 0.00026 -0.00056 -0.00030 1.00618 D23 -1.08786 0.00000 0.00034 -0.00062 -0.00028 -1.08814 D24 3.09853 0.00000 0.00024 -0.00048 -0.00024 3.09828 D25 2.98400 -0.00001 0.00017 -0.00050 -0.00034 2.98366 D26 0.88966 0.00000 0.00025 -0.00056 -0.00032 0.88934 D27 -1.20715 0.00000 0.00015 -0.00042 -0.00027 -1.20742 D28 -1.16973 0.00000 0.00031 -0.00005 0.00026 -1.16946 D29 3.08579 -0.00002 0.00026 -0.00001 0.00024 3.08603 D30 0.98240 0.00004 0.00050 -0.00004 0.00046 0.98286 D31 0.50264 0.00001 -0.00003 0.00137 0.00134 0.50398 D32 2.70055 0.00001 0.00013 0.00111 0.00125 2.70179 D33 -1.50530 0.00003 0.00018 0.00133 0.00151 -1.50379 D34 2.64873 -0.00002 -0.00029 0.00131 0.00102 2.64975 D35 -1.43655 -0.00001 -0.00012 0.00105 0.00093 -1.43562 D36 0.64079 0.00001 -0.00008 0.00127 0.00120 0.64198 D37 -1.61891 -0.00001 -0.00031 0.00146 0.00114 -1.61776 D38 0.57900 0.00000 -0.00015 0.00120 0.00105 0.58005 D39 2.65634 0.00002 -0.00010 0.00142 0.00132 2.65765 D40 0.92116 0.00000 0.00000 0.00003 0.00003 0.92119 D41 -1.16952 0.00000 0.00006 -0.00005 0.00001 -1.16952 D42 3.02963 0.00000 0.00005 -0.00005 0.00000 3.02963 D43 3.12655 0.00000 0.00012 -0.00026 -0.00014 3.12641 D44 1.03586 0.00000 0.00017 -0.00034 -0.00017 1.03570 D45 -1.04816 0.00000 0.00016 -0.00034 -0.00018 -1.04834 D46 -1.12850 0.00000 0.00007 -0.00027 -0.00020 -1.12870 D47 3.06400 0.00000 0.00013 -0.00035 -0.00022 3.06378 D48 0.97997 0.00000 0.00012 -0.00035 -0.00023 0.97974 D49 2.85167 -0.00001 -0.00015 -0.00012 -0.00027 2.85140 D50 0.77889 0.00001 -0.00002 -0.00008 -0.00010 0.77880 D51 -1.30150 -0.00001 -0.00009 -0.00004 -0.00013 -1.30163 D52 1.88754 0.00000 0.00016 -0.00012 0.00004 1.88758 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004933 0.001800 NO RMS Displacement 0.001537 0.001200 NO Predicted change in Energy=-2.324888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.337171 -1.471485 1.399538 2 6 0 2.209401 -0.388653 1.372081 3 1 0 1.936993 -0.047500 2.370725 4 1 0 3.159844 0.074303 1.110105 5 6 0 1.130542 0.002438 0.369425 6 6 0 -0.164394 -0.753412 0.684673 7 1 0 -0.430510 -0.572757 1.728167 8 1 0 0.042952 -1.820758 0.594037 9 6 0 -1.367873 -0.424060 -0.183354 10 1 0 -1.068073 -0.105936 -1.180418 11 6 0 -2.377542 -1.549096 -0.258697 12 1 0 -2.665979 -1.877709 0.740546 13 1 0 -1.941422 -2.393985 -0.790595 14 1 0 -3.265894 -1.222172 -0.795549 15 6 0 0.947322 1.513248 0.321513 16 1 0 0.547925 1.870215 1.270212 17 1 0 0.258288 1.802453 -0.469571 18 1 0 1.901937 2.001431 0.138299 19 8 0 1.455526 -0.512342 -0.936319 20 8 0 2.615657 0.137886 -1.441590 21 1 0 3.269951 -0.564390 -1.378203 22 8 0 -2.006240 0.737831 0.438715 23 8 0 -2.830486 1.335189 -0.368102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090690 0.000000 3 H 1.769485 1.089899 0.000000 4 H 1.774831 1.089175 1.760501 0.000000 5 C 2.165533 1.523879 2.158254 2.161444 0.000000 6 C 2.698979 2.498095 2.785123 3.452052 1.532172 7 H 2.928440 2.670172 2.508754 3.700180 2.148002 8 H 2.456474 2.711048 3.144591 3.684101 2.134794 9 C 4.162931 3.900964 4.193717 4.735148 2.594136 10 H 4.485151 4.163774 4.652360 4.811888 2.692149 11 C 4.998428 5.004609 5.271040 5.930572 3.886959 12 H 5.062687 5.136677 5.214835 6.155253 4.252794 13 H 4.894287 5.091940 5.526485 5.977293 4.065151 14 H 6.022864 5.947455 6.202836 6.826600 4.710147 15 C 3.464455 2.512720 2.759466 2.754577 1.522633 16 H 3.792767 2.805951 2.611182 3.173808 2.153938 17 H 4.305112 3.464024 3.782547 3.728392 2.169054 18 H 3.720390 2.707259 3.030359 2.498111 2.155097 19 O 2.674599 2.431529 3.374081 2.727031 1.440687 20 O 3.277139 2.891199 3.876686 2.609852 2.345994 21 H 3.067368 2.952916 4.012282 2.571328 2.820030 22 O 4.966837 4.462260 4.460773 5.251615 3.222577 23 O 6.140574 5.603599 5.669379 6.297538 4.243809 6 7 8 9 10 6 C 0.000000 7 H 1.091940 0.000000 8 H 1.091071 1.751549 0.000000 9 C 1.519970 2.134169 2.132025 0.000000 10 H 2.171273 3.014013 2.706230 1.088678 0.000000 11 C 2.533986 2.948186 2.580649 1.513544 2.155688 12 H 2.743190 2.770491 2.713488 2.156795 3.063101 13 H 2.832971 3.455994 2.486672 2.139698 2.479893 14 H 3.468443 3.851011 3.638367 2.148080 2.494899 15 C 2.550597 2.868538 3.465220 3.060748 2.989878 16 H 2.780949 2.671174 3.786225 3.323678 3.538674 17 H 2.836087 3.308492 3.782234 2.771945 2.430326 18 H 3.486748 3.820266 4.274653 4.083887 3.873109 19 O 2.304316 3.265006 2.459534 2.923411 2.567743 20 O 3.611661 4.453258 3.820848 4.215146 3.701017 21 H 4.010725 4.831461 3.985187 4.791322 4.366663 22 O 2.382582 2.421415 3.281721 1.464402 2.052728 23 O 3.546638 3.714093 4.375199 2.295283 2.417189 11 12 13 14 15 11 C 0.000000 12 H 1.090720 0.000000 13 H 1.089474 1.770852 0.000000 14 H 1.088236 1.774603 1.768444 0.000000 15 C 4.557336 4.972939 4.984787 5.146021 0.000000 16 H 4.752643 4.965548 5.350438 5.326861 1.089483 17 H 4.269069 4.853793 4.748881 4.655585 1.088219 18 H 5.574746 6.022980 5.912186 6.161994 1.087741 19 O 4.028206 4.654343 3.886011 4.776555 2.437914 20 O 5.401591 6.059705 5.253679 6.071225 2.789891 21 H 5.840986 6.438103 5.554378 6.594651 3.549678 22 O 2.419563 2.714297 3.365067 2.636617 3.055902 23 O 2.921682 3.402775 3.856900 2.629142 3.844360 16 17 18 19 20 16 H 0.000000 17 H 1.765029 0.000000 18 H 1.769687 1.763712 0.000000 19 O 3.371809 2.647547 2.770044 0.000000 20 O 3.824963 3.045126 2.545239 1.422673 0.000000 21 H 4.511189 3.936708 3.279432 1.868183 0.961930 22 O 2.915037 2.662046 4.118347 3.929055 5.025675 23 O 3.792623 3.125565 4.805846 4.701717 5.678590 21 22 23 21 H 0.000000 22 O 5.730197 0.000000 23 O 6.468697 1.298912 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.329497 -1.425194 1.448996 2 6 0 2.195924 -0.343897 1.398405 3 1 0 1.912339 0.015810 2.387380 4 1 0 3.146153 0.119157 1.135827 5 6 0 1.124258 0.020573 0.378160 6 6 0 -0.169298 -0.736228 0.696778 7 1 0 -0.446110 -0.536038 1.733905 8 1 0 0.044858 -1.803971 0.629721 9 6 0 -1.366483 -0.431480 -0.188764 10 1 0 -1.059215 -0.131866 -1.189282 11 6 0 -2.369090 -1.563637 -0.250533 12 1 0 -2.664957 -1.873627 0.752481 13 1 0 -1.923318 -2.416577 -0.761155 14 1 0 -3.254230 -1.252791 -0.802039 15 6 0 0.933030 1.529018 0.297928 16 1 0 0.522839 1.902791 1.235483 17 1 0 0.249770 1.798162 -0.505152 18 1 0 1.886557 2.018912 0.113619 19 8 0 1.464244 -0.518633 -0.913833 20 8 0 2.625360 0.127944 -1.421520 21 1 0 3.282960 -0.569106 -1.337896 22 8 0 -2.017103 0.739045 0.403720 23 8 0 -2.837148 1.315174 -0.422583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1112383 0.7511695 0.7165510 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.5123820159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.4966981745 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.29D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 0.000133 -0.000047 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) = -537.184893543 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0058 = 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 -0.000000120 0.000010037 0.000002175 2 6 0.000015838 -0.000001302 0.000000733 3 1 0.000001097 -0.000002198 -0.000007904 4 1 -0.000006969 -0.000008870 0.000001094 5 6 0.000008420 0.000013343 0.000031492 6 6 -0.000003912 0.000007829 -0.000013116 7 1 0.000002029 -0.000003973 -0.000001960 8 1 -0.000012232 0.000009379 -0.000004724 9 6 -0.000035341 0.000036224 0.000004495 10 1 0.000007333 -0.000005444 -0.000002696 11 6 -0.000007575 -0.000011205 -0.000000121 12 1 0.000001380 0.000001855 -0.000004486 13 1 -0.000005501 0.000008413 0.000006635 14 1 0.000005292 -0.000006210 0.000004423 15 6 0.000005879 0.000011096 -0.000010596 16 1 0.000003239 0.000001059 -0.000010039 17 1 0.000008751 -0.000000985 0.000008258 18 1 -0.000006568 0.000002392 0.000000225 19 8 -0.000000296 -0.000012917 -0.000014398 20 8 0.000015252 -0.000023697 0.000010640 21 1 -0.000028200 0.000024064 0.000001988 22 8 -0.000012169 -0.000011077 -0.000029139 23 8 0.000044375 -0.000037813 0.000027021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044375 RMS 0.000014207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062649 RMS 0.000011561 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.39D-07 DEPred=-2.32D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.57D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00286 0.00329 0.00340 0.00397 0.00457 Eigenvalues --- 0.00591 0.00636 0.01072 0.03383 0.03863 Eigenvalues --- 0.04297 0.04799 0.05343 0.05501 0.05540 Eigenvalues --- 0.05622 0.05655 0.05664 0.05811 0.05895 Eigenvalues --- 0.07298 0.07829 0.08987 0.12754 0.15422 Eigenvalues --- 0.15932 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16060 0.16147 0.16381 Eigenvalues --- 0.17023 0.17528 0.19139 0.24369 0.25366 Eigenvalues --- 0.27063 0.29088 0.29218 0.30028 0.30970 Eigenvalues --- 0.31301 0.32271 0.34010 0.34057 0.34074 Eigenvalues --- 0.34127 0.34151 0.34174 0.34259 0.34322 Eigenvalues --- 0.34362 0.34450 0.34685 0.35149 0.36000 Eigenvalues --- 0.41521 0.52635 0.57225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.50707095D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82558 0.11955 0.04857 0.00656 -0.00026 Iteration 1 RMS(Cart)= 0.00021785 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 -0.00001 0.00001 -0.00004 -0.00003 2.06108 R2 2.05961 -0.00001 -0.00001 -0.00002 -0.00002 2.05959 R3 2.05824 -0.00001 0.00000 -0.00002 -0.00003 2.05822 R4 2.87971 0.00001 0.00002 0.00000 0.00002 2.87973 R5 2.89539 0.00002 0.00003 0.00000 0.00003 2.89542 R6 2.87736 0.00001 0.00003 0.00001 0.00003 2.87739 R7 2.72250 0.00000 -0.00004 0.00007 0.00003 2.72253 R8 2.06347 0.00000 0.00001 -0.00003 -0.00002 2.06345 R9 2.06182 -0.00001 0.00000 -0.00003 -0.00003 2.06180 R10 2.87233 -0.00001 -0.00001 0.00000 -0.00001 2.87232 R11 2.05730 0.00000 0.00001 -0.00001 0.00000 2.05730 R12 2.86018 0.00001 -0.00001 0.00005 0.00004 2.86022 R13 2.76732 -0.00005 0.00003 -0.00020 -0.00016 2.76715 R14 2.06116 -0.00001 0.00001 -0.00003 -0.00002 2.06114 R15 2.05881 -0.00001 0.00000 -0.00003 -0.00003 2.05877 R16 2.05647 -0.00001 0.00000 -0.00002 -0.00002 2.05645 R17 2.05882 -0.00001 0.00001 -0.00004 -0.00003 2.05880 R18 2.05644 -0.00001 0.00000 -0.00003 -0.00003 2.05640 R19 2.05553 -0.00001 0.00001 -0.00003 -0.00002 2.05551 R20 2.68846 -0.00001 -0.00001 -0.00005 -0.00006 2.68841 R21 1.81778 -0.00004 0.00000 -0.00007 -0.00007 1.81772 R22 2.45459 -0.00006 -0.00009 0.00002 -0.00006 2.45452 A1 1.89333 0.00000 -0.00001 -0.00001 -0.00001 1.89332 A2 1.90267 0.00000 -0.00001 -0.00001 -0.00002 1.90266 A3 1.93295 0.00000 -0.00001 0.00002 0.00001 1.93296 A4 1.88120 0.00000 0.00003 -0.00003 0.00000 1.88120 A5 1.92367 0.00000 0.00000 0.00000 0.00000 1.92367 A6 1.92885 0.00000 0.00001 0.00002 0.00002 1.92887 A7 1.91385 0.00000 0.00001 0.00001 0.00002 1.91388 A8 1.93965 0.00000 0.00000 0.00003 0.00003 1.93968 A9 1.92296 0.00000 0.00001 -0.00005 -0.00005 1.92292 A10 1.97606 0.00001 -0.00001 0.00010 0.00009 1.97615 A11 1.77303 -0.00001 -0.00001 -0.00007 -0.00009 1.77295 A12 1.93175 0.00000 0.00000 -0.00003 -0.00003 1.93172 A13 1.89756 -0.00001 -0.00002 0.00004 0.00002 1.89758 A14 1.88062 0.00000 0.00002 -0.00004 -0.00002 1.88060 A15 2.03173 0.00003 0.00002 0.00011 0.00012 2.03186 A16 1.86246 0.00000 -0.00002 0.00000 -0.00002 1.86244 A17 1.89329 -0.00001 0.00001 0.00000 0.00001 1.89330 A18 1.89125 -0.00002 -0.00001 -0.00012 -0.00013 1.89112 A19 1.94798 0.00000 0.00002 -0.00007 -0.00005 1.94793 A20 1.97746 0.00000 0.00002 -0.00005 -0.00003 1.97743 A21 1.84885 -0.00001 -0.00004 0.00001 -0.00003 1.84882 A22 1.93405 0.00000 0.00001 0.00001 0.00002 1.93407 A23 1.85172 0.00001 -0.00001 0.00008 0.00008 1.85180 A24 1.89664 0.00000 -0.00001 0.00003 0.00002 1.89666 A25 1.93344 0.00000 0.00001 -0.00002 -0.00001 1.93344 A26 1.91103 0.00000 0.00000 0.00001 0.00000 1.91103 A27 1.92390 0.00001 0.00002 0.00001 0.00003 1.92393 A28 1.89598 0.00000 -0.00002 0.00001 0.00000 1.89598 A29 1.90348 0.00000 0.00000 0.00000 -0.00001 1.90348 A30 1.89537 0.00000 -0.00001 -0.00001 -0.00001 1.89535 A31 1.91965 0.00000 0.00000 0.00002 0.00002 1.91966 A32 1.94203 0.00000 0.00001 -0.00001 0.00000 1.94203 A33 1.92305 0.00001 0.00003 0.00001 0.00003 1.92309 A34 1.89001 0.00000 -0.00002 0.00000 -0.00002 1.89000 A35 1.89795 0.00000 -0.00003 0.00001 -0.00001 1.89793 A36 1.89016 0.00000 0.00000 -0.00003 -0.00003 1.89013 A37 1.92040 -0.00003 -0.00003 -0.00001 -0.00003 1.92037 A38 1.76969 -0.00001 -0.00002 0.00004 0.00002 1.76971 A39 1.95805 -0.00004 -0.00001 -0.00008 -0.00009 1.95796 D1 0.94601 -0.00001 0.00000 -0.00032 -0.00032 0.94569 D2 -3.13914 0.00000 -0.00001 -0.00016 -0.00017 -3.13931 D3 -0.99143 0.00000 0.00000 -0.00022 -0.00021 -0.99165 D4 -1.14924 -0.00001 0.00002 -0.00033 -0.00031 -1.14956 D5 1.04879 0.00001 0.00001 -0.00017 -0.00016 1.04863 D6 -3.08669 0.00000 0.00002 -0.00022 -0.00020 -3.08689 D7 3.05639 -0.00001 -0.00002 -0.00031 -0.00032 3.05606 D8 -1.02876 0.00000 -0.00002 -0.00014 -0.00017 -1.02893 D9 1.11894 0.00000 -0.00002 -0.00020 -0.00021 1.11873 D10 0.94595 0.00000 0.00018 -0.00036 -0.00018 0.94577 D11 -1.06634 0.00000 0.00020 -0.00036 -0.00016 -1.06650 D12 3.08949 0.00001 0.00019 -0.00025 -0.00006 3.08943 D13 -1.23115 0.00000 0.00018 -0.00048 -0.00031 -1.23146 D14 3.03975 0.00000 0.00020 -0.00049 -0.00029 3.03946 D15 0.91239 0.00000 0.00019 -0.00037 -0.00018 0.91221 D16 2.98030 0.00000 0.00018 -0.00045 -0.00027 2.98003 D17 0.96801 0.00000 0.00021 -0.00045 -0.00025 0.96776 D18 -1.15935 0.00000 0.00020 -0.00034 -0.00014 -1.15949 D19 -1.15687 0.00000 0.00011 -0.00031 -0.00020 -1.15707 D20 3.03199 0.00000 0.00012 -0.00031 -0.00019 3.03180 D21 0.93523 0.00000 0.00009 -0.00027 -0.00018 0.93505 D22 1.00618 0.00000 0.00012 -0.00019 -0.00007 1.00611 D23 -1.08814 0.00000 0.00013 -0.00019 -0.00007 -1.08821 D24 3.09828 0.00000 0.00010 -0.00016 -0.00006 3.09823 D25 2.98366 0.00000 0.00010 -0.00024 -0.00014 2.98352 D26 0.88934 0.00000 0.00011 -0.00024 -0.00014 0.88921 D27 -1.20742 0.00000 0.00008 -0.00021 -0.00013 -1.20755 D28 -1.16946 0.00000 -0.00001 -0.00004 -0.00005 -1.16951 D29 3.08603 0.00000 -0.00002 0.00001 -0.00001 3.08602 D30 0.98286 -0.00001 -0.00001 -0.00005 -0.00006 0.98280 D31 0.50398 0.00000 -0.00021 0.00024 0.00002 0.50401 D32 2.70179 0.00000 -0.00017 0.00016 -0.00001 2.70179 D33 -1.50379 0.00000 -0.00019 0.00017 -0.00002 -1.50381 D34 2.64975 0.00001 -0.00021 0.00037 0.00015 2.64990 D35 -1.43562 0.00001 -0.00017 0.00029 0.00012 -1.43550 D36 0.64198 0.00000 -0.00019 0.00030 0.00010 0.64209 D37 -1.61776 0.00000 -0.00024 0.00031 0.00007 -1.61770 D38 0.58005 0.00000 -0.00020 0.00023 0.00003 0.58008 D39 2.65765 -0.00001 -0.00022 0.00024 0.00002 2.65767 D40 0.92119 0.00000 0.00000 -0.00001 -0.00001 0.92118 D41 -1.16952 0.00000 0.00002 -0.00002 0.00000 -1.16952 D42 3.02963 0.00000 0.00002 -0.00002 0.00000 3.02963 D43 3.12641 0.00000 0.00005 -0.00013 -0.00008 3.12633 D44 1.03570 0.00000 0.00007 -0.00014 -0.00007 1.03563 D45 -1.04834 0.00000 0.00007 -0.00014 -0.00007 -1.04841 D46 -1.12870 0.00000 0.00004 -0.00001 0.00004 -1.12866 D47 3.06378 0.00001 0.00006 -0.00002 0.00004 3.06382 D48 0.97974 0.00001 0.00006 -0.00002 0.00004 0.97978 D49 2.85140 0.00000 0.00001 -0.00022 -0.00022 2.85118 D50 0.77880 0.00000 0.00001 -0.00019 -0.00018 0.77861 D51 -1.30163 0.00000 0.00000 -0.00027 -0.00026 -1.30189 D52 1.88758 0.00000 -0.00010 -0.00064 -0.00074 1.88684 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.588774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5226 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4407 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(6,9) 1.52 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0887 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5135 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4644 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0877 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4227 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9619 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2989 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.4798 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0152 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7501 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.7849 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.218 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5148 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6556 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.1336 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.1776 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.2201 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.5872 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.681 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7223 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7513 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.4097 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7111 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.4775 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3609 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.6109 -DE/DX = 0.0 ! ! A20 A(6,9,11) 113.3004 -DE/DX = 0.0 ! ! A21 A(6,9,22) 105.9313 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.8129 -DE/DX = 0.0 ! ! A23 A(10,9,22) 106.0958 -DE/DX = 0.0 ! ! A24 A(11,9,22) 108.6695 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.7782 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.4939 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2315 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6318 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.0616 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5965 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9876 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.2699 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1828 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2897 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7443 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2983 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.031 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.3958 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.1882 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.2025 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.8594 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.8049 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.8467 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.0914 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.8542 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.1182 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.9437 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 64.1107 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 54.1988 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.0967 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.0148 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.5397 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 174.1648 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.2763 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.7583 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.4629 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.4257 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.284 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.7202 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.5846 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.65 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.3457 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.5186 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 170.9513 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 50.9555 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.1801 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -67.0053 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 176.8167 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 56.3135 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 28.8761 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 154.8014 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -86.1605 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 151.8195 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -82.2551 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 36.7829 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -92.6911 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 33.2343 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 152.2723 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 52.7804 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -67.0084 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 173.585 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 179.13 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 59.3411 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -60.0655 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -64.6697 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 175.5415 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 56.1348 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 163.373 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) 44.6217 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -74.5779 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) 108.1503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.337171 -1.471485 1.399538 2 6 0 2.209401 -0.388653 1.372081 3 1 0 1.936993 -0.047500 2.370725 4 1 0 3.159844 0.074303 1.110105 5 6 0 1.130542 0.002438 0.369425 6 6 0 -0.164394 -0.753412 0.684673 7 1 0 -0.430510 -0.572757 1.728167 8 1 0 0.042952 -1.820758 0.594037 9 6 0 -1.367873 -0.424060 -0.183354 10 1 0 -1.068073 -0.105936 -1.180418 11 6 0 -2.377542 -1.549096 -0.258697 12 1 0 -2.665979 -1.877709 0.740546 13 1 0 -1.941422 -2.393985 -0.790595 14 1 0 -3.265894 -1.222172 -0.795549 15 6 0 0.947322 1.513248 0.321513 16 1 0 0.547925 1.870215 1.270212 17 1 0 0.258288 1.802453 -0.469571 18 1 0 1.901937 2.001431 0.138299 19 8 0 1.455526 -0.512342 -0.936319 20 8 0 2.615657 0.137886 -1.441590 21 1 0 3.269951 -0.564390 -1.378203 22 8 0 -2.006240 0.737831 0.438715 23 8 0 -2.830486 1.335189 -0.368102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090690 0.000000 3 H 1.769485 1.089899 0.000000 4 H 1.774831 1.089175 1.760501 0.000000 5 C 2.165533 1.523879 2.158254 2.161444 0.000000 6 C 2.698979 2.498095 2.785123 3.452052 1.532172 7 H 2.928440 2.670172 2.508754 3.700180 2.148002 8 H 2.456474 2.711048 3.144591 3.684101 2.134794 9 C 4.162931 3.900964 4.193717 4.735148 2.594136 10 H 4.485151 4.163774 4.652360 4.811888 2.692149 11 C 4.998428 5.004609 5.271040 5.930572 3.886959 12 H 5.062687 5.136677 5.214835 6.155253 4.252794 13 H 4.894287 5.091940 5.526485 5.977293 4.065151 14 H 6.022864 5.947455 6.202836 6.826600 4.710147 15 C 3.464455 2.512720 2.759466 2.754577 1.522633 16 H 3.792767 2.805951 2.611182 3.173808 2.153938 17 H 4.305112 3.464024 3.782547 3.728392 2.169054 18 H 3.720390 2.707259 3.030359 2.498111 2.155097 19 O 2.674599 2.431529 3.374081 2.727031 1.440687 20 O 3.277139 2.891199 3.876686 2.609852 2.345994 21 H 3.067368 2.952916 4.012282 2.571328 2.820030 22 O 4.966837 4.462260 4.460773 5.251615 3.222577 23 O 6.140574 5.603599 5.669379 6.297538 4.243809 6 7 8 9 10 6 C 0.000000 7 H 1.091940 0.000000 8 H 1.091071 1.751549 0.000000 9 C 1.519970 2.134169 2.132025 0.000000 10 H 2.171273 3.014013 2.706230 1.088678 0.000000 11 C 2.533986 2.948186 2.580649 1.513544 2.155688 12 H 2.743190 2.770491 2.713488 2.156795 3.063101 13 H 2.832971 3.455994 2.486672 2.139698 2.479893 14 H 3.468443 3.851011 3.638367 2.148080 2.494899 15 C 2.550597 2.868538 3.465220 3.060748 2.989878 16 H 2.780949 2.671174 3.786225 3.323678 3.538674 17 H 2.836087 3.308492 3.782234 2.771945 2.430326 18 H 3.486748 3.820266 4.274653 4.083887 3.873109 19 O 2.304316 3.265006 2.459534 2.923411 2.567743 20 O 3.611661 4.453258 3.820848 4.215146 3.701017 21 H 4.010725 4.831461 3.985187 4.791322 4.366663 22 O 2.382582 2.421415 3.281721 1.464402 2.052728 23 O 3.546638 3.714093 4.375199 2.295283 2.417189 11 12 13 14 15 11 C 0.000000 12 H 1.090720 0.000000 13 H 1.089474 1.770852 0.000000 14 H 1.088236 1.774603 1.768444 0.000000 15 C 4.557336 4.972939 4.984787 5.146021 0.000000 16 H 4.752643 4.965548 5.350438 5.326861 1.089483 17 H 4.269069 4.853793 4.748881 4.655585 1.088219 18 H 5.574746 6.022980 5.912186 6.161994 1.087741 19 O 4.028206 4.654343 3.886011 4.776555 2.437914 20 O 5.401591 6.059705 5.253679 6.071225 2.789891 21 H 5.840986 6.438103 5.554378 6.594651 3.549678 22 O 2.419563 2.714297 3.365067 2.636617 3.055902 23 O 2.921682 3.402775 3.856900 2.629142 3.844360 16 17 18 19 20 16 H 0.000000 17 H 1.765029 0.000000 18 H 1.769687 1.763712 0.000000 19 O 3.371809 2.647547 2.770044 0.000000 20 O 3.824963 3.045126 2.545239 1.422673 0.000000 21 H 4.511189 3.936708 3.279432 1.868183 0.961930 22 O 2.915037 2.662046 4.118347 3.929055 5.025675 23 O 3.792623 3.125565 4.805846 4.701717 5.678590 21 22 23 21 H 0.000000 22 O 5.730197 0.000000 23 O 6.468697 1.298912 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.329497 -1.425194 1.448996 2 6 0 2.195924 -0.343897 1.398405 3 1 0 1.912339 0.015810 2.387380 4 1 0 3.146153 0.119157 1.135827 5 6 0 1.124258 0.020573 0.378160 6 6 0 -0.169298 -0.736228 0.696778 7 1 0 -0.446110 -0.536038 1.733905 8 1 0 0.044858 -1.803971 0.629721 9 6 0 -1.366483 -0.431480 -0.188764 10 1 0 -1.059215 -0.131866 -1.189282 11 6 0 -2.369090 -1.563637 -0.250533 12 1 0 -2.664957 -1.873627 0.752481 13 1 0 -1.923318 -2.416577 -0.761155 14 1 0 -3.254230 -1.252791 -0.802039 15 6 0 0.933030 1.529018 0.297928 16 1 0 0.522839 1.902791 1.235483 17 1 0 0.249770 1.798162 -0.505152 18 1 0 1.886557 2.018912 0.113619 19 8 0 1.464244 -0.518633 -0.913833 20 8 0 2.625360 0.127944 -1.421520 21 1 0 3.282960 -0.569106 -1.337896 22 8 0 -2.017103 0.739045 0.403720 23 8 0 -2.837148 1.315174 -0.422583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1112383 0.7511695 0.7165510 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36909 -19.31769 -19.31523 -19.31427 -10.35903 Alpha occ. eigenvalues -- -10.35529 -10.30302 -10.28857 -10.28495 -10.27461 Alpha occ. eigenvalues -- -1.30457 -1.24019 -1.03060 -0.98904 -0.89451 Alpha occ. eigenvalues -- -0.86312 -0.80425 -0.80037 -0.71039 -0.67693 Alpha occ. eigenvalues -- -0.62642 -0.61344 -0.59912 -0.59277 -0.56578 Alpha occ. eigenvalues -- -0.56207 -0.53092 -0.51470 -0.50708 -0.49240 Alpha occ. eigenvalues -- -0.48531 -0.47840 -0.47170 -0.46869 -0.44945 Alpha occ. eigenvalues -- -0.43502 -0.41945 -0.39148 -0.36419 -0.36067 Alpha occ. eigenvalues -- -0.35799 Alpha virt. eigenvalues -- 0.02501 0.03304 0.03727 0.04169 0.05169 Alpha virt. eigenvalues -- 0.05269 0.05577 0.05979 0.06477 0.07502 Alpha virt. eigenvalues -- 0.07868 0.08010 0.08565 0.09596 0.10234 Alpha virt. eigenvalues -- 0.10645 0.11101 0.11969 0.12366 0.12789 Alpha virt. eigenvalues -- 0.13092 0.13180 0.13366 0.13889 0.14264 Alpha virt. eigenvalues -- 0.14496 0.14715 0.14969 0.15605 0.15893 Alpha virt. eigenvalues -- 0.16724 0.17039 0.17674 0.18132 0.18482 Alpha virt. eigenvalues -- 0.18853 0.19472 0.20033 0.20393 0.20535 Alpha virt. eigenvalues -- 0.21084 0.21688 0.22404 0.22684 0.22976 Alpha virt. eigenvalues -- 0.23367 0.23677 0.24099 0.24589 0.25091 Alpha virt. eigenvalues -- 0.25465 0.26372 0.26772 0.27278 0.27689 Alpha virt. eigenvalues -- 0.27932 0.28215 0.28757 0.29092 0.29365 Alpha virt. eigenvalues -- 0.30150 0.30935 0.31323 0.32049 0.32805 Alpha virt. eigenvalues -- 0.33054 0.33632 0.33920 0.34147 0.34494 Alpha virt. eigenvalues -- 0.34998 0.35516 0.35932 0.36394 0.36575 Alpha virt. eigenvalues -- 0.37278 0.37444 0.37528 0.38443 0.38740 Alpha virt. eigenvalues -- 0.39140 0.39571 0.40203 0.40254 0.40872 Alpha virt. eigenvalues -- 0.41071 0.41156 0.41751 0.41881 0.42717 Alpha virt. eigenvalues -- 0.42934 0.43491 0.44184 0.44470 0.44835 Alpha virt. eigenvalues -- 0.45244 0.45448 0.45925 0.46489 0.47562 Alpha virt. eigenvalues -- 0.47616 0.47840 0.48046 0.48973 0.49261 Alpha virt. eigenvalues -- 0.49692 0.49928 0.50364 0.50925 0.51017 Alpha virt. eigenvalues -- 0.51492 0.52407 0.52864 0.53361 0.53815 Alpha virt. eigenvalues -- 0.54192 0.54966 0.55128 0.55810 0.56356 Alpha virt. eigenvalues -- 0.56460 0.56640 0.57749 0.57956 0.58833 Alpha virt. eigenvalues -- 0.59590 0.60339 0.60710 0.61406 0.62252 Alpha virt. eigenvalues -- 0.62755 0.63207 0.63378 0.64503 0.64825 Alpha virt. eigenvalues -- 0.65529 0.66226 0.66566 0.67224 0.67518 Alpha virt. eigenvalues -- 0.68412 0.69452 0.69962 0.70301 0.71317 Alpha virt. eigenvalues -- 0.72145 0.73435 0.73758 0.73937 0.74795 Alpha virt. eigenvalues -- 0.75313 0.75736 0.76094 0.76800 0.77506 Alpha virt. eigenvalues -- 0.77938 0.78840 0.78926 0.79736 0.80391 Alpha virt. eigenvalues -- 0.81552 0.81830 0.82142 0.82473 0.83341 Alpha virt. eigenvalues -- 0.83688 0.83993 0.84769 0.85450 0.85697 Alpha virt. eigenvalues -- 0.86468 0.86802 0.87735 0.88171 0.88524 Alpha virt. eigenvalues -- 0.89572 0.90069 0.90750 0.91080 0.91280 Alpha virt. eigenvalues -- 0.91669 0.92155 0.92546 0.92855 0.93791 Alpha virt. eigenvalues -- 0.93895 0.94645 0.95429 0.95704 0.96744 Alpha virt. eigenvalues -- 0.97225 0.98172 0.98994 0.99039 0.99480 Alpha virt. eigenvalues -- 0.99686 1.00550 1.00976 1.01655 1.02186 Alpha virt. eigenvalues -- 1.02792 1.03221 1.04062 1.04300 1.05381 Alpha virt. eigenvalues -- 1.05670 1.06315 1.06677 1.07398 1.07883 Alpha virt. eigenvalues -- 1.08484 1.08830 1.09356 1.09756 1.10696 Alpha virt. eigenvalues -- 1.10955 1.11696 1.12027 1.13407 1.13920 Alpha virt. eigenvalues -- 1.14179 1.14717 1.16001 1.16851 1.17918 Alpha virt. eigenvalues -- 1.18313 1.18867 1.19332 1.20072 1.20330 Alpha virt. eigenvalues -- 1.21268 1.22192 1.22742 1.23741 1.24529 Alpha virt. eigenvalues -- 1.25075 1.25594 1.26009 1.26614 1.27606 Alpha virt. eigenvalues -- 1.28448 1.30089 1.30588 1.31150 1.31336 Alpha virt. eigenvalues -- 1.31991 1.32789 1.33649 1.34009 1.34919 Alpha virt. eigenvalues -- 1.36041 1.36742 1.37396 1.38943 1.39318 Alpha virt. eigenvalues -- 1.39967 1.40491 1.40728 1.41100 1.41583 Alpha virt. eigenvalues -- 1.43013 1.43337 1.44265 1.45019 1.45628 Alpha virt. eigenvalues -- 1.46243 1.46865 1.47925 1.48621 1.48784 Alpha virt. eigenvalues -- 1.49059 1.50482 1.51023 1.51773 1.52054 Alpha virt. eigenvalues -- 1.52335 1.52911 1.54211 1.54918 1.55891 Alpha virt. eigenvalues -- 1.56411 1.57227 1.57579 1.58655 1.58893 Alpha virt. eigenvalues -- 1.59457 1.59991 1.60576 1.61003 1.61456 Alpha virt. eigenvalues -- 1.62140 1.62331 1.62924 1.63923 1.64418 Alpha virt. eigenvalues -- 1.65062 1.65908 1.66232 1.67016 1.68468 Alpha virt. eigenvalues -- 1.68813 1.69163 1.70134 1.70723 1.71209 Alpha virt. eigenvalues -- 1.72467 1.72629 1.73493 1.73910 1.75027 Alpha virt. eigenvalues -- 1.76201 1.76654 1.77675 1.78594 1.78752 Alpha virt. eigenvalues -- 1.79332 1.80656 1.81100 1.81869 1.82043 Alpha virt. eigenvalues -- 1.83089 1.84080 1.84749 1.85360 1.86736 Alpha virt. eigenvalues -- 1.87658 1.87887 1.88537 1.89584 1.89785 Alpha virt. eigenvalues -- 1.90172 1.90920 1.92076 1.92937 1.93998 Alpha virt. eigenvalues -- 1.94993 1.96341 1.96705 1.97570 1.98234 Alpha virt. eigenvalues -- 1.99490 1.99881 2.00726 2.02538 2.03236 Alpha virt. eigenvalues -- 2.03755 2.04973 2.05955 2.06274 2.07254 Alpha virt. eigenvalues -- 2.08394 2.10279 2.11053 2.11964 2.12195 Alpha virt. eigenvalues -- 2.12718 2.13826 2.13917 2.15178 2.15408 Alpha virt. eigenvalues -- 2.16199 2.16695 2.17414 2.17856 2.19344 Alpha virt. eigenvalues -- 2.20210 2.21761 2.22053 2.23533 2.24026 Alpha virt. eigenvalues -- 2.24673 2.26536 2.26686 2.27634 2.28481 Alpha virt. eigenvalues -- 2.28929 2.30432 2.31257 2.32747 2.33498 Alpha virt. eigenvalues -- 2.34483 2.36161 2.37600 2.38690 2.39332 Alpha virt. eigenvalues -- 2.40339 2.40825 2.41393 2.42780 2.44138 Alpha virt. eigenvalues -- 2.45234 2.46819 2.47512 2.48877 2.49428 Alpha virt. eigenvalues -- 2.51818 2.52865 2.53866 2.55260 2.56557 Alpha virt. eigenvalues -- 2.57822 2.59508 2.60013 2.60530 2.63706 Alpha virt. eigenvalues -- 2.65031 2.66009 2.68413 2.68563 2.71214 Alpha virt. eigenvalues -- 2.71838 2.74487 2.75307 2.76502 2.76933 Alpha virt. eigenvalues -- 2.79463 2.82175 2.82420 2.85054 2.85808 Alpha virt. eigenvalues -- 2.88483 2.89854 2.93342 2.95100 2.97502 Alpha virt. eigenvalues -- 2.98521 3.00414 3.02142 3.03002 3.03745 Alpha virt. eigenvalues -- 3.07240 3.07894 3.10832 3.11920 3.15430 Alpha virt. eigenvalues -- 3.17208 3.17599 3.19599 3.22703 3.23754 Alpha virt. eigenvalues -- 3.24757 3.26000 3.27079 3.29583 3.31596 Alpha virt. eigenvalues -- 3.32680 3.34373 3.35847 3.36355 3.37321 Alpha virt. eigenvalues -- 3.39782 3.40706 3.41497 3.42017 3.43886 Alpha virt. eigenvalues -- 3.45351 3.45973 3.46491 3.47714 3.49452 Alpha virt. eigenvalues -- 3.50202 3.53010 3.53884 3.54961 3.56164 Alpha virt. eigenvalues -- 3.56582 3.57777 3.58618 3.59160 3.59322 Alpha virt. eigenvalues -- 3.60538 3.61708 3.61947 3.63239 3.63928 Alpha virt. eigenvalues -- 3.65248 3.66111 3.68735 3.68752 3.69636 Alpha virt. eigenvalues -- 3.71586 3.72592 3.73095 3.74063 3.74870 Alpha virt. eigenvalues -- 3.75498 3.75638 3.78845 3.80431 3.80720 Alpha virt. eigenvalues -- 3.81553 3.82925 3.83556 3.85853 3.86789 Alpha virt. eigenvalues -- 3.87717 3.87847 3.90396 3.91976 3.92291 Alpha virt. eigenvalues -- 3.93085 3.94588 3.95328 3.96630 3.97882 Alpha virt. eigenvalues -- 3.99516 4.00140 4.01293 4.02773 4.02914 Alpha virt. eigenvalues -- 4.03744 4.04999 4.06017 4.06510 4.08717 Alpha virt. eigenvalues -- 4.09413 4.10402 4.10959 4.13388 4.14540 Alpha virt. eigenvalues -- 4.15598 4.16646 4.17437 4.19410 4.19951 Alpha virt. eigenvalues -- 4.21225 4.21645 4.22574 4.24383 4.26243 Alpha virt. eigenvalues -- 4.27251 4.28103 4.30514 4.32291 4.32680 Alpha virt. eigenvalues -- 4.33712 4.34223 4.36233 4.37515 4.38273 Alpha virt. eigenvalues -- 4.39818 4.42757 4.42802 4.44734 4.45977 Alpha virt. eigenvalues -- 4.47492 4.48708 4.49266 4.50483 4.51962 Alpha virt. eigenvalues -- 4.53071 4.53979 4.55334 4.57167 4.59310 Alpha virt. eigenvalues -- 4.60266 4.61100 4.61727 4.62522 4.63444 Alpha virt. eigenvalues -- 4.64399 4.65827 4.67165 4.67792 4.68762 Alpha virt. eigenvalues -- 4.71094 4.72497 4.73799 4.74326 4.76292 Alpha virt. eigenvalues -- 4.77691 4.79065 4.79463 4.80649 4.82920 Alpha virt. eigenvalues -- 4.85134 4.86089 4.87806 4.89490 4.91066 Alpha virt. eigenvalues -- 4.92641 4.93776 4.96527 4.98344 4.99139 Alpha virt. eigenvalues -- 5.01754 5.03584 5.04494 5.05973 5.07270 Alpha virt. eigenvalues -- 5.08634 5.08809 5.10633 5.11755 5.13727 Alpha virt. eigenvalues -- 5.15051 5.15445 5.17030 5.18507 5.19094 Alpha virt. eigenvalues -- 5.20613 5.21049 5.22501 5.24403 5.25704 Alpha virt. eigenvalues -- 5.26091 5.28564 5.29041 5.30105 5.32668 Alpha virt. eigenvalues -- 5.33256 5.35035 5.35964 5.37340 5.40146 Alpha virt. eigenvalues -- 5.41240 5.44288 5.45974 5.48772 5.49385 Alpha virt. eigenvalues -- 5.52370 5.53219 5.53733 5.56597 5.58759 Alpha virt. eigenvalues -- 5.61034 5.63976 5.64520 5.66260 5.68711 Alpha virt. eigenvalues -- 5.71735 5.78889 5.80697 5.84037 5.84070 Alpha virt. eigenvalues -- 5.87196 5.89073 5.90048 5.90637 5.93368 Alpha virt. eigenvalues -- 5.93508 5.94648 5.97472 5.99628 6.02798 Alpha virt. eigenvalues -- 6.04739 6.06175 6.07783 6.10413 6.12463 Alpha virt. eigenvalues -- 6.16367 6.23049 6.23677 6.26186 6.28305 Alpha virt. eigenvalues -- 6.29715 6.35528 6.39348 6.40166 6.44064 Alpha virt. eigenvalues -- 6.45838 6.48492 6.50712 6.51636 6.57126 Alpha virt. eigenvalues -- 6.58903 6.60990 6.64041 6.65225 6.67430 Alpha virt. eigenvalues -- 6.69218 6.70317 6.72986 6.73776 6.75957 Alpha virt. eigenvalues -- 6.76397 6.80532 6.81829 6.82492 6.85615 Alpha virt. eigenvalues -- 6.92987 6.94578 6.97244 6.98998 7.01867 Alpha virt. eigenvalues -- 7.02675 7.04708 7.08462 7.13608 7.16865 Alpha virt. eigenvalues -- 7.17575 7.21981 7.23763 7.26991 7.30746 Alpha virt. eigenvalues -- 7.36682 7.41761 7.43221 7.47816 7.54198 Alpha virt. eigenvalues -- 7.67585 7.79665 7.83240 7.89317 7.97596 Alpha virt. eigenvalues -- 8.26215 8.33310 8.43282 13.51558 15.45375 Alpha virt. eigenvalues -- 15.64901 16.10926 17.59045 17.86045 18.00403 Alpha virt. eigenvalues -- 18.53433 18.70107 19.73296 Beta occ. eigenvalues -- -19.36010 -19.31522 -19.31427 -19.30097 -10.35904 Beta occ. eigenvalues -- -10.35563 -10.30301 -10.28830 -10.28495 -10.27461 Beta occ. eigenvalues -- -1.27609 -1.24017 -1.03005 -0.96510 -0.88959 Beta occ. eigenvalues -- -0.85024 -0.80345 -0.80022 -0.70356 -0.67645 Beta occ. eigenvalues -- -0.61943 -0.60367 -0.59296 -0.57340 -0.56081 Beta occ. eigenvalues -- -0.54099 -0.52346 -0.50929 -0.50479 -0.48507 Beta occ. eigenvalues -- -0.48082 -0.47534 -0.47046 -0.45864 -0.44362 Beta occ. eigenvalues -- -0.43216 -0.41263 -0.39146 -0.35927 -0.34469 Beta virt. eigenvalues -- -0.02795 0.02503 0.03326 0.03738 0.04202 Beta virt. eigenvalues -- 0.05198 0.05296 0.05594 0.06041 0.06473 Beta virt. eigenvalues -- 0.07576 0.07899 0.08070 0.08635 0.09617 Beta virt. eigenvalues -- 0.10235 0.10683 0.11135 0.12005 0.12392 Beta virt. eigenvalues -- 0.12834 0.13182 0.13228 0.13400 0.13906 Beta virt. eigenvalues -- 0.14327 0.14511 0.14741 0.14979 0.15810 Beta virt. eigenvalues -- 0.15934 0.16754 0.17104 0.17766 0.18181 Beta virt. eigenvalues -- 0.18553 0.18930 0.19617 0.20096 0.20420 Beta virt. eigenvalues -- 0.20622 0.21112 0.21727 0.22464 0.22803 Beta virt. eigenvalues -- 0.23297 0.23519 0.23742 0.24507 0.24694 Beta virt. eigenvalues -- 0.25278 0.25566 0.26452 0.26841 0.27349 Beta virt. eigenvalues -- 0.27732 0.27972 0.28343 0.28872 0.29202 Beta virt. eigenvalues -- 0.29473 0.30284 0.31006 0.31398 0.32145 Beta virt. eigenvalues -- 0.32816 0.33163 0.33705 0.33978 0.34176 Beta virt. eigenvalues -- 0.34503 0.35067 0.35523 0.35988 0.36410 Beta virt. eigenvalues -- 0.36629 0.37311 0.37450 0.37537 0.38462 Beta virt. eigenvalues -- 0.38771 0.39170 0.39596 0.40248 0.40281 Beta virt. eigenvalues -- 0.40932 0.41085 0.41170 0.41799 0.41949 Beta virt. eigenvalues -- 0.42738 0.42992 0.43500 0.44220 0.44479 Beta virt. eigenvalues -- 0.44845 0.45289 0.45542 0.45932 0.46534 Beta virt. eigenvalues -- 0.47580 0.47646 0.47910 0.48067 0.48994 Beta virt. eigenvalues -- 0.49275 0.49723 0.49945 0.50386 0.50937 Beta virt. eigenvalues -- 0.51031 0.51504 0.52431 0.52912 0.53386 Beta virt. eigenvalues -- 0.53897 0.54214 0.54979 0.55173 0.55857 Beta virt. eigenvalues -- 0.56351 0.56472 0.56699 0.57779 0.57989 Beta virt. eigenvalues -- 0.58856 0.59620 0.60362 0.60758 0.61444 Beta virt. eigenvalues -- 0.62305 0.62772 0.63274 0.63448 0.64534 Beta virt. eigenvalues -- 0.64839 0.65552 0.66327 0.66612 0.67291 Beta virt. eigenvalues -- 0.67551 0.68594 0.69501 0.69981 0.70329 Beta virt. eigenvalues -- 0.71330 0.72160 0.73478 0.73792 0.73971 Beta virt. eigenvalues -- 0.74849 0.75410 0.75870 0.76157 0.76897 Beta virt. eigenvalues -- 0.77572 0.77970 0.78890 0.79223 0.79809 Beta virt. eigenvalues -- 0.80415 0.81628 0.81902 0.82222 0.82605 Beta virt. eigenvalues -- 0.83447 0.83740 0.84173 0.84841 0.85625 Beta virt. eigenvalues -- 0.85762 0.86528 0.86841 0.87754 0.88237 Beta virt. eigenvalues -- 0.88617 0.89605 0.90135 0.90772 0.91109 Beta virt. eigenvalues -- 0.91319 0.91782 0.92209 0.92589 0.92967 Beta virt. eigenvalues -- 0.93854 0.93953 0.94672 0.95477 0.95790 Beta virt. eigenvalues -- 0.96878 0.97362 0.98259 0.99053 0.99111 Beta virt. eigenvalues -- 0.99546 0.99816 1.00628 1.01107 1.01682 Beta virt. eigenvalues -- 1.02245 1.02817 1.03271 1.04102 1.04344 Beta virt. eigenvalues -- 1.05471 1.05752 1.06328 1.06774 1.07464 Beta virt. eigenvalues -- 1.08043 1.08529 1.08837 1.09443 1.09800 Beta virt. eigenvalues -- 1.10731 1.11023 1.11739 1.12106 1.13418 Beta virt. eigenvalues -- 1.13963 1.14198 1.14763 1.16049 1.16876 Beta virt. eigenvalues -- 1.17938 1.18391 1.18903 1.19376 1.20142 Beta virt. eigenvalues -- 1.20354 1.21311 1.22234 1.22862 1.23784 Beta virt. eigenvalues -- 1.24549 1.25094 1.25676 1.26043 1.26633 Beta virt. eigenvalues -- 1.27650 1.28522 1.30169 1.30623 1.31194 Beta virt. eigenvalues -- 1.31395 1.32022 1.32813 1.33699 1.34096 Beta virt. eigenvalues -- 1.35086 1.36109 1.36763 1.37436 1.39035 Beta virt. eigenvalues -- 1.39367 1.40076 1.40570 1.40804 1.41222 Beta virt. eigenvalues -- 1.41695 1.43103 1.43518 1.44353 1.45140 Beta virt. eigenvalues -- 1.45965 1.46373 1.46949 1.47997 1.48680 Beta virt. eigenvalues -- 1.48812 1.49145 1.50523 1.51119 1.51860 Beta virt. eigenvalues -- 1.52086 1.52389 1.52988 1.54261 1.54986 Beta virt. eigenvalues -- 1.55941 1.56463 1.57306 1.57627 1.58690 Beta virt. eigenvalues -- 1.58944 1.59496 1.60033 1.60659 1.61056 Beta virt. eigenvalues -- 1.61516 1.62212 1.62361 1.62966 1.63982 Beta virt. eigenvalues -- 1.64435 1.65168 1.65937 1.66285 1.67046 Beta virt. eigenvalues -- 1.68556 1.68854 1.69195 1.70213 1.70765 Beta virt. eigenvalues -- 1.71279 1.72537 1.72703 1.73557 1.73956 Beta virt. eigenvalues -- 1.75080 1.76293 1.76741 1.77775 1.78667 Beta virt. eigenvalues -- 1.78802 1.79442 1.80727 1.81143 1.81946 Beta virt. eigenvalues -- 1.82104 1.83190 1.84139 1.84801 1.85434 Beta virt. eigenvalues -- 1.86815 1.87743 1.87923 1.88593 1.89654 Beta virt. eigenvalues -- 1.89829 1.90227 1.90985 1.92087 1.93026 Beta virt. eigenvalues -- 1.94033 1.95036 1.96374 1.96788 1.97705 Beta virt. eigenvalues -- 1.98351 1.99560 2.00054 2.00846 2.02747 Beta virt. eigenvalues -- 2.03353 2.03839 2.05054 2.06026 2.06537 Beta virt. eigenvalues -- 2.07397 2.08567 2.10422 2.11195 2.12073 Beta virt. eigenvalues -- 2.12479 2.13197 2.14026 2.14198 2.15299 Beta virt. eigenvalues -- 2.16080 2.16375 2.17156 2.17604 2.18289 Beta virt. eigenvalues -- 2.19563 2.20336 2.21959 2.22342 2.23943 Beta virt. eigenvalues -- 2.24616 2.24966 2.26718 2.26963 2.27772 Beta virt. eigenvalues -- 2.28725 2.29447 2.30592 2.31428 2.33049 Beta virt. eigenvalues -- 2.33688 2.34846 2.36449 2.37877 2.39146 Beta virt. eigenvalues -- 2.39468 2.40443 2.40964 2.41509 2.43022 Beta virt. eigenvalues -- 2.44469 2.45292 2.47094 2.47640 2.49217 Beta virt. eigenvalues -- 2.49803 2.52023 2.53142 2.54071 2.55443 Beta virt. eigenvalues -- 2.56721 2.57979 2.59667 2.60413 2.60616 Beta virt. eigenvalues -- 2.63993 2.65319 2.66120 2.68587 2.68916 Beta virt. eigenvalues -- 2.71358 2.72049 2.74824 2.75542 2.76704 Beta virt. eigenvalues -- 2.77117 2.79601 2.82300 2.82577 2.85208 Beta virt. eigenvalues -- 2.86036 2.88793 2.90065 2.93625 2.95280 Beta virt. eigenvalues -- 2.97693 2.98731 3.00659 3.02354 3.03041 Beta virt. eigenvalues -- 3.03932 3.07474 3.08132 3.11087 3.12306 Beta virt. eigenvalues -- 3.15525 3.17356 3.17675 3.19705 3.22995 Beta virt. eigenvalues -- 3.23906 3.24851 3.26496 3.27290 3.30006 Beta virt. eigenvalues -- 3.31678 3.32821 3.34594 3.36130 3.36653 Beta virt. eigenvalues -- 3.37664 3.39997 3.40925 3.41524 3.42065 Beta virt. eigenvalues -- 3.44015 3.45449 3.46036 3.46582 3.47766 Beta virt. eigenvalues -- 3.49542 3.50298 3.53047 3.54006 3.55085 Beta virt. eigenvalues -- 3.56202 3.56637 3.57806 3.58651 3.59212 Beta virt. eigenvalues -- 3.59368 3.60593 3.61746 3.62004 3.63274 Beta virt. eigenvalues -- 3.64040 3.65304 3.66185 3.68794 3.68884 Beta virt. eigenvalues -- 3.69676 3.71613 3.72620 3.73121 3.74093 Beta virt. eigenvalues -- 3.74913 3.75603 3.75680 3.78898 3.80508 Beta virt. eigenvalues -- 3.80760 3.81593 3.83012 3.83593 3.85883 Beta virt. eigenvalues -- 3.86803 3.87765 3.87866 3.90425 3.92013 Beta virt. eigenvalues -- 3.92357 3.93137 3.94666 3.95362 3.96679 Beta virt. eigenvalues -- 3.97951 3.99620 4.00188 4.01341 4.02868 Beta virt. eigenvalues -- 4.02936 4.03761 4.05086 4.06053 4.06535 Beta virt. eigenvalues -- 4.08795 4.09488 4.10554 4.11029 4.13515 Beta virt. eigenvalues -- 4.14567 4.15703 4.16691 4.17587 4.19513 Beta virt. eigenvalues -- 4.20022 4.21305 4.21706 4.22657 4.24488 Beta virt. eigenvalues -- 4.26311 4.27279 4.28177 4.30591 4.32382 Beta virt. eigenvalues -- 4.32803 4.33876 4.34594 4.36531 4.37700 Beta virt. eigenvalues -- 4.38536 4.40396 4.42811 4.43005 4.44925 Beta virt. eigenvalues -- 4.46353 4.47678 4.48818 4.49372 4.50865 Beta virt. eigenvalues -- 4.52419 4.53235 4.54596 4.55670 4.57212 Beta virt. eigenvalues -- 4.59798 4.60465 4.61123 4.61842 4.62778 Beta virt. eigenvalues -- 4.63600 4.64551 4.65933 4.67595 4.67949 Beta virt. eigenvalues -- 4.68883 4.71450 4.72581 4.74076 4.74427 Beta virt. eigenvalues -- 4.76396 4.78002 4.79128 4.79778 4.80872 Beta virt. eigenvalues -- 4.83120 4.85234 4.86246 4.88093 4.89625 Beta virt. eigenvalues -- 4.91198 4.92684 4.94001 4.96652 4.98417 Beta virt. eigenvalues -- 4.99273 5.01858 5.03604 5.04522 5.06135 Beta virt. eigenvalues -- 5.07286 5.08683 5.08836 5.10664 5.11826 Beta virt. eigenvalues -- 5.13765 5.15161 5.15499 5.17145 5.18702 Beta virt. eigenvalues -- 5.19149 5.20665 5.21064 5.22558 5.24440 Beta virt. eigenvalues -- 5.25749 5.26147 5.28583 5.29066 5.30126 Beta virt. eigenvalues -- 5.32708 5.33359 5.35056 5.36018 5.37419 Beta virt. eigenvalues -- 5.40202 5.41291 5.44321 5.46015 5.48832 Beta virt. eigenvalues -- 5.49409 5.52424 5.53274 5.53765 5.56616 Beta virt. eigenvalues -- 5.58822 5.61085 5.64056 5.64570 5.66298 Beta virt. eigenvalues -- 5.68807 5.71807 5.79125 5.80905 5.84113 Beta virt. eigenvalues -- 5.84707 5.87448 5.89299 5.90504 5.90791 Beta virt. eigenvalues -- 5.93455 5.93661 5.94798 5.97712 6.01208 Beta virt. eigenvalues -- 6.02881 6.04969 6.06987 6.08029 6.10519 Beta virt. eigenvalues -- 6.12711 6.16689 6.23489 6.27117 6.27538 Beta virt. eigenvalues -- 6.30698 6.31862 6.36199 6.39831 6.40537 Beta virt. eigenvalues -- 6.45143 6.46950 6.48751 6.50837 6.53584 Beta virt. eigenvalues -- 6.57962 6.59509 6.61139 6.64361 6.67118 Beta virt. eigenvalues -- 6.67671 6.69345 6.72173 6.73446 6.74939 Beta virt. eigenvalues -- 6.76142 6.77171 6.81962 6.85520 6.85719 Beta virt. eigenvalues -- 6.87478 6.93666 6.95007 6.97917 6.99232 Beta virt. eigenvalues -- 7.02747 7.05001 7.06313 7.10194 7.13710 Beta virt. eigenvalues -- 7.17119 7.20219 7.23783 7.25057 7.28014 Beta virt. eigenvalues -- 7.33443 7.36742 7.43133 7.43534 7.50600 Beta virt. eigenvalues -- 7.54406 7.67621 7.79673 7.84218 7.89382 Beta virt. eigenvalues -- 7.98848 8.26220 8.34350 8.43291 13.54381 Beta virt. eigenvalues -- 15.46290 15.65074 16.11204 17.59066 17.86052 Beta virt. eigenvalues -- 18.00404 18.53428 18.70124 19.73299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.417755 0.505318 0.008664 -0.021635 -0.060393 -0.047761 2 C 0.505318 7.076598 0.467522 0.392914 -0.566604 0.026354 3 H 0.008664 0.467522 0.381252 -0.006835 0.003386 -0.027886 4 H -0.021635 0.392914 -0.006835 0.412959 -0.063059 0.027864 5 C -0.060393 -0.566604 0.003386 -0.063059 6.851445 -0.906437 6 C -0.047761 0.026354 -0.027886 0.027864 -0.906437 7.248080 7 H -0.005703 -0.009831 -0.015787 0.000274 -0.074311 0.313384 8 H -0.029747 -0.115114 -0.005036 -0.009408 -0.176718 0.411479 9 C 0.002174 -0.070785 0.003022 -0.002664 0.250233 -0.467297 10 H 0.000400 -0.003945 -0.000854 -0.000416 0.056759 -0.038151 11 C 0.000249 -0.000911 0.000746 0.000143 -0.036586 0.025589 12 H 0.000037 -0.001240 -0.000162 0.000065 -0.005408 -0.006046 13 H 0.000064 0.001887 0.000184 0.000068 -0.005099 0.004056 14 H -0.000021 0.000389 0.000241 -0.000055 0.001910 -0.020242 15 C -0.000678 -0.064233 -0.024083 -0.040553 -0.630483 -0.045053 16 H -0.005211 -0.041830 0.000105 -0.001723 0.018246 0.020558 17 H 0.002147 0.019297 0.002651 -0.004973 -0.075836 -0.083385 18 H -0.001920 -0.036998 -0.007826 -0.009337 -0.109821 0.016038 19 O 0.028064 0.061798 0.000544 -0.014455 -0.514630 0.104937 20 O -0.006742 -0.017538 -0.003656 0.009877 -0.218843 0.066227 21 H 0.003316 0.023426 -0.000823 0.009862 0.000607 -0.009403 22 O 0.000250 -0.004413 -0.000308 -0.001009 -0.004353 0.012212 23 O 0.000007 0.002240 0.000378 0.000083 0.005626 -0.019406 7 8 9 10 11 12 1 H -0.005703 -0.029747 0.002174 0.000400 0.000249 0.000037 2 C -0.009831 -0.115114 -0.070785 -0.003945 -0.000911 -0.001240 3 H -0.015787 -0.005036 0.003022 -0.000854 0.000746 -0.000162 4 H 0.000274 -0.009408 -0.002664 -0.000416 0.000143 0.000065 5 C -0.074311 -0.176718 0.250233 0.056759 -0.036586 -0.005408 6 C 0.313384 0.411479 -0.467297 -0.038151 0.025589 -0.006046 7 H 0.419348 0.010221 -0.048386 0.026211 -0.042787 -0.007710 8 H 0.010221 0.570484 -0.079106 -0.005462 -0.015605 -0.008175 9 C -0.048386 -0.079106 6.250450 0.302472 -0.428000 -0.018367 10 H 0.026211 -0.005462 0.302472 0.655009 -0.213185 -0.008501 11 C -0.042787 -0.015605 -0.428000 -0.213185 6.612985 0.391361 12 H -0.007710 -0.008175 -0.018367 -0.008501 0.391361 0.411177 13 H 0.002116 -0.002658 -0.009370 0.005619 0.407862 -0.004591 14 H -0.006988 0.002651 -0.087803 -0.057165 0.515392 -0.012760 15 C 0.005094 0.058662 -0.010333 -0.041276 0.003059 0.000696 16 H -0.001154 0.010253 -0.007336 -0.007934 0.000832 -0.000016 17 H -0.004735 -0.000363 0.010048 -0.019895 0.004044 -0.000136 18 H 0.004510 0.005167 0.000533 0.003331 -0.000239 -0.000102 19 O -0.003785 0.023262 0.003470 -0.034424 0.005548 0.000479 20 O 0.002508 -0.002605 -0.023647 0.002320 -0.000062 -0.000106 21 H 0.000347 -0.003693 0.003871 0.001204 -0.000426 0.000004 22 O 0.005992 0.003276 0.008859 0.004605 -0.024090 0.018802 23 O -0.005134 -0.002268 -0.147084 0.074485 0.014855 0.009178 13 14 15 16 17 18 1 H 0.000064 -0.000021 -0.000678 -0.005211 0.002147 -0.001920 2 C 0.001887 0.000389 -0.064233 -0.041830 0.019297 -0.036998 3 H 0.000184 0.000241 -0.024083 0.000105 0.002651 -0.007826 4 H 0.000068 -0.000055 -0.040553 -0.001723 -0.004973 -0.009337 5 C -0.005099 0.001910 -0.630483 0.018246 -0.075836 -0.109821 6 C 0.004056 -0.020242 -0.045053 0.020558 -0.083385 0.016038 7 H 0.002116 -0.006988 0.005094 -0.001154 -0.004735 0.004510 8 H -0.002658 0.002651 0.058662 0.010253 -0.000363 0.005167 9 C -0.009370 -0.087803 -0.010333 -0.007336 0.010048 0.000533 10 H 0.005619 -0.057165 -0.041276 -0.007934 -0.019895 0.003331 11 C 0.407862 0.515392 0.003059 0.000832 0.004044 -0.000239 12 H -0.004591 -0.012760 0.000696 -0.000016 -0.000136 -0.000102 13 H 0.355066 -0.005356 0.000993 0.000030 0.000685 -0.000218 14 H -0.005356 0.407998 0.003487 -0.000045 0.001009 0.000184 15 C 0.000993 0.003487 6.762628 0.306756 0.449253 0.523275 16 H 0.000030 -0.000045 0.306756 0.435988 -0.031852 -0.014845 17 H 0.000685 0.001009 0.449253 -0.031852 0.458369 -0.019175 18 H -0.000218 0.000184 0.523275 -0.014845 -0.019175 0.427010 19 O 0.001140 -0.000336 0.105017 -0.003468 0.033594 0.007200 20 O -0.000052 0.000090 0.009509 0.014850 -0.014388 -0.001592 21 H -0.000043 -0.000025 -0.006190 -0.001504 0.000294 -0.000981 22 O -0.005521 -0.009069 -0.016415 -0.002870 -0.028852 0.004789 23 O -0.002749 -0.018289 -0.000167 0.002799 0.005891 -0.000372 19 20 21 22 23 1 H 0.028064 -0.006742 0.003316 0.000250 0.000007 2 C 0.061798 -0.017538 0.023426 -0.004413 0.002240 3 H 0.000544 -0.003656 -0.000823 -0.000308 0.000378 4 H -0.014455 0.009877 0.009862 -0.001009 0.000083 5 C -0.514630 -0.218843 0.000607 -0.004353 0.005626 6 C 0.104937 0.066227 -0.009403 0.012212 -0.019406 7 H -0.003785 0.002508 0.000347 0.005992 -0.005134 8 H 0.023262 -0.002605 -0.003693 0.003276 -0.002268 9 C 0.003470 -0.023647 0.003871 0.008859 -0.147084 10 H -0.034424 0.002320 0.001204 0.004605 0.074485 11 C 0.005548 -0.000062 -0.000426 -0.024090 0.014855 12 H 0.000479 -0.000106 0.000004 0.018802 0.009178 13 H 0.001140 -0.000052 -0.000043 -0.005521 -0.002749 14 H -0.000336 0.000090 -0.000025 -0.009069 -0.018289 15 C 0.105017 0.009509 -0.006190 -0.016415 -0.000167 16 H -0.003468 0.014850 -0.001504 -0.002870 0.002799 17 H 0.033594 -0.014388 0.000294 -0.028852 0.005891 18 H 0.007200 -0.001592 -0.000981 0.004789 -0.000372 19 O 8.937387 -0.182491 0.035086 0.003536 0.001550 20 O -0.182491 8.563382 0.159491 -0.000153 0.000454 21 H 0.035086 0.159491 0.633661 -0.000086 -0.000021 22 O 0.003536 -0.000153 -0.000086 8.598802 -0.324259 23 O 0.001550 0.000454 -0.000021 -0.324259 8.817126 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000649 -0.002750 0.000171 -0.000830 0.004692 -0.002001 2 C -0.002750 -0.020683 0.000346 0.004937 0.014410 -0.000842 3 H 0.000171 0.000346 0.000132 -0.000200 -0.000030 0.000144 4 H -0.000830 0.004937 -0.000200 0.001473 -0.007956 0.002664 5 C 0.004692 0.014410 -0.000030 -0.007956 0.017179 -0.025756 6 C -0.002001 -0.000842 0.000144 0.002664 -0.025756 0.057901 7 H -0.000342 -0.006289 -0.000697 0.000314 0.002607 -0.004747 8 H 0.000702 0.003256 0.000192 -0.000243 -0.002319 -0.000157 9 C -0.000242 0.006990 0.000090 -0.000076 0.003089 -0.036452 10 H -0.000023 -0.001778 -0.000091 -0.000072 -0.000191 -0.002651 11 C 0.000103 0.002086 0.000079 0.000023 -0.005027 0.007858 12 H 0.000031 0.000630 0.000046 0.000011 -0.000179 0.002686 13 H 0.000014 -0.000479 -0.000012 -0.000050 -0.001153 0.001344 14 H 0.000002 0.000338 0.000006 0.000027 0.000504 -0.001558 15 C 0.000444 0.001250 0.000037 -0.000920 0.000089 0.001115 16 H -0.000245 0.003735 0.000037 0.000665 -0.006928 0.000848 17 H 0.000072 0.000318 0.000012 -0.000127 0.000060 -0.000031 18 H -0.000023 -0.001536 -0.000052 -0.000198 0.002909 -0.000862 19 O -0.000001 -0.001457 -0.000042 -0.000133 0.001335 -0.000680 20 O -0.000395 -0.000114 -0.000013 0.000712 -0.002918 0.001851 21 H 0.000034 0.000216 0.000003 -0.000067 0.000170 -0.000307 22 O 0.000163 -0.002718 -0.000134 -0.000073 0.005731 0.005130 23 O -0.000065 -0.000418 0.000042 -0.000075 -0.004233 0.002923 7 8 9 10 11 12 1 H -0.000342 0.000702 -0.000242 -0.000023 0.000103 0.000031 2 C -0.006289 0.003256 0.006990 -0.001778 0.002086 0.000630 3 H -0.000697 0.000192 0.000090 -0.000091 0.000079 0.000046 4 H 0.000314 -0.000243 -0.000076 -0.000072 0.000023 0.000011 5 C 0.002607 -0.002319 0.003089 -0.000191 -0.005027 -0.000179 6 C -0.004747 -0.000157 -0.036452 -0.002651 0.007858 0.002686 7 H -0.002168 0.002781 0.000505 -0.003118 0.008552 0.001379 8 H 0.002781 -0.004169 -0.003229 0.000767 0.003135 -0.000371 9 C 0.000505 -0.003229 0.027976 -0.000266 -0.016042 0.003213 10 H -0.003118 0.000767 -0.000266 -0.006559 0.011585 0.001285 11 C 0.008552 0.003135 -0.016042 0.011585 0.012002 -0.005966 12 H 0.001379 -0.000371 0.003213 0.001285 -0.005966 -0.001472 13 H -0.000673 0.001002 -0.009823 -0.002449 0.009408 0.002034 14 H 0.000680 -0.000271 0.007490 0.003174 -0.006323 -0.001052 15 C 0.002420 -0.000467 -0.005534 0.002633 -0.000980 -0.000210 16 H 0.002382 -0.000002 -0.001851 0.000068 -0.000257 -0.000007 17 H -0.000266 0.000092 0.001580 -0.001042 0.000192 0.000044 18 H -0.000013 -0.000076 0.000505 0.000027 -0.000017 -0.000018 19 O -0.000269 0.000035 0.000386 -0.001033 0.001129 0.000113 20 O 0.000163 0.000045 0.001174 -0.000199 0.000230 0.000021 21 H 0.000008 -0.000017 -0.000106 0.000025 -0.000034 -0.000003 22 O -0.004295 -0.001458 0.023419 -0.003851 -0.016225 -0.000773 23 O 0.000020 0.000440 -0.004748 0.001297 0.002071 -0.001595 13 14 15 16 17 18 1 H 0.000014 0.000002 0.000444 -0.000245 0.000072 -0.000023 2 C -0.000479 0.000338 0.001250 0.003735 0.000318 -0.001536 3 H -0.000012 0.000006 0.000037 0.000037 0.000012 -0.000052 4 H -0.000050 0.000027 -0.000920 0.000665 -0.000127 -0.000198 5 C -0.001153 0.000504 0.000089 -0.006928 0.000060 0.002909 6 C 0.001344 -0.001558 0.001115 0.000848 -0.000031 -0.000862 7 H -0.000673 0.000680 0.002420 0.002382 -0.000266 -0.000013 8 H 0.001002 -0.000271 -0.000467 -0.000002 0.000092 -0.000076 9 C -0.009823 0.007490 -0.005534 -0.001851 0.001580 0.000505 10 H -0.002449 0.003174 0.002633 0.000068 -0.001042 0.000027 11 C 0.009408 -0.006323 -0.000980 -0.000257 0.000192 -0.000017 12 H 0.002034 -0.001052 -0.000210 -0.000007 0.000044 -0.000018 13 H -0.001229 0.001935 0.000370 -0.000097 -0.000092 0.000039 14 H 0.001935 -0.005206 -0.000411 0.000092 0.000091 -0.000032 15 C 0.000370 -0.000411 -0.000929 -0.003192 0.000210 0.000365 16 H -0.000097 0.000092 -0.003192 0.011876 -0.001890 -0.000869 17 H -0.000092 0.000091 0.000210 -0.001890 0.001083 0.000584 18 H 0.000039 -0.000032 0.000365 -0.000869 0.000584 0.000219 19 O 0.000005 0.000091 0.000686 -0.000104 0.000059 -0.000127 20 O -0.000072 0.000052 -0.000687 0.000673 -0.000035 -0.000184 21 H 0.000009 -0.000007 0.000065 -0.000024 0.000000 0.000006 22 O 0.002019 -0.004987 0.000061 -0.008000 -0.001454 -0.000415 23 O -0.000258 0.002373 0.003945 0.003607 0.000198 0.000164 19 20 21 22 23 1 H -0.000001 -0.000395 0.000034 0.000163 -0.000065 2 C -0.001457 -0.000114 0.000216 -0.002718 -0.000418 3 H -0.000042 -0.000013 0.000003 -0.000134 0.000042 4 H -0.000133 0.000712 -0.000067 -0.000073 -0.000075 5 C 0.001335 -0.002918 0.000170 0.005731 -0.004233 6 C -0.000680 0.001851 -0.000307 0.005130 0.002923 7 H -0.000269 0.000163 0.000008 -0.004295 0.000020 8 H 0.000035 0.000045 -0.000017 -0.001458 0.000440 9 C 0.000386 0.001174 -0.000106 0.023419 -0.004748 10 H -0.001033 -0.000199 0.000025 -0.003851 0.001297 11 C 0.001129 0.000230 -0.000034 -0.016225 0.002071 12 H 0.000113 0.000021 -0.000003 -0.000773 -0.001595 13 H 0.000005 -0.000072 0.000009 0.002019 -0.000258 14 H 0.000091 0.000052 -0.000007 -0.004987 0.002373 15 C 0.000686 -0.000687 0.000065 0.000061 0.003945 16 H -0.000104 0.000673 -0.000024 -0.008000 0.003607 17 H 0.000059 -0.000035 0.000000 -0.001454 0.000198 18 H -0.000127 -0.000184 0.000006 -0.000415 0.000164 19 O 0.001354 -0.001118 0.000273 -0.000153 -0.000245 20 O -0.001118 0.001820 -0.000352 -0.000786 0.000251 21 H 0.000273 -0.000352 0.000122 0.000029 0.000005 22 O -0.000153 -0.000786 0.000029 0.466288 -0.169281 23 O -0.000245 0.000251 0.000005 -0.169281 0.869756 Mulliken charges and spin densities: 1 2 1 H 0.211364 0.000158 2 C -1.644302 -0.000554 3 H 0.224560 0.000067 4 H 0.322013 -0.000195 5 C 2.260370 -0.003915 6 C -0.605712 0.008416 7 H 0.436304 -0.001064 8 H 0.360504 -0.000333 9 C 0.565047 -0.001951 10 H 0.298792 -0.002461 11 C -1.220774 0.007582 12 H 0.241520 -0.000153 13 H 0.255889 0.001792 14 H 0.284803 -0.002992 15 C -1.348967 0.000358 16 H 0.309369 0.000516 17 H 0.296308 -0.000343 18 H 0.211388 0.000394 19 O -0.599022 0.000102 20 O -0.356831 0.000117 21 H 0.152025 0.000048 22 O -0.239724 0.288238 23 O -0.414926 0.706173 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.886364 -0.000524 5 C 2.260370 -0.003915 6 C 0.191097 0.007020 9 C 0.863839 -0.004412 11 C -0.438561 0.006229 15 C -0.531902 0.000926 19 O -0.599022 0.000102 20 O -0.204805 0.000164 22 O -0.239724 0.288238 23 O -0.414926 0.706173 Electronic spatial extent (au): = 1765.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3719 Y= -2.6885 Z= 1.5543 Tot= 3.9077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1634 YY= -61.6354 ZZ= -62.4178 XY= 3.3936 XZ= 1.0488 YZ= 1.0764 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5755 YY= 0.1035 ZZ= -0.6789 XY= 3.3936 XZ= 1.0488 YZ= 1.0764 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.9546 YYY= -0.1162 ZZZ= -2.9329 XYY= 6.3990 XXY= -24.9953 XXZ= -7.3831 XZZ= -2.4977 YZZ= 0.0293 YYZ= -3.5707 XYZ= 3.6098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1350.1858 YYYY= -441.8908 ZZZZ= -337.4916 XXXY= -14.0280 XXXZ= -58.4630 YYYX= -12.3830 YYYZ= 1.7635 ZZZX= -15.7848 ZZZY= 6.0630 XXYY= -322.4476 XXZZ= -293.8070 YYZZ= -128.3955 XXYZ= 19.0845 YYXZ= -8.2178 ZZXY= -10.5196 N-N= 6.004966981745D+02 E-N=-2.458920731677D+03 KE= 5.340856186859D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00578 -0.00206 -0.00193 2 C(13) -0.00002 -0.02783 -0.00993 -0.00928 3 H(1) 0.00000 0.00370 0.00132 0.00123 4 H(1) 0.00000 0.01329 0.00474 0.00443 5 C(13) -0.00031 -0.34369 -0.12264 -0.11464 6 C(13) 0.00019 0.21197 0.07564 0.07071 7 H(1) -0.00022 -0.97077 -0.34640 -0.32382 8 H(1) -0.00029 -1.30681 -0.46630 -0.43590 9 C(13) -0.01040 -11.69324 -4.17244 -3.90045 10 H(1) 0.00287 12.80728 4.56996 4.27205 11 C(13) 0.00620 6.97166 2.48766 2.32549 12 H(1) -0.00019 -0.85615 -0.30549 -0.28558 13 H(1) -0.00003 -0.15268 -0.05448 -0.05093 14 H(1) -0.00030 -1.34881 -0.48129 -0.44992 15 C(13) 0.00022 0.24269 0.08660 0.08095 16 H(1) 0.00014 0.60629 0.21634 0.20224 17 H(1) 0.00008 0.36655 0.13080 0.12227 18 H(1) 0.00020 0.88083 0.31430 0.29381 19 O(17) 0.00055 -0.33316 -0.11888 -0.11113 20 O(17) 0.00013 -0.07585 -0.02706 -0.02530 21 H(1) 0.00001 0.03354 0.01197 0.01119 22 O(17) 0.04064 -24.63317 -8.78973 -8.21674 23 O(17) 0.03956 -23.98309 -8.55776 -7.99990 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000977 -0.000336 -0.000641 2 Atom 0.001697 -0.000838 -0.000859 3 Atom 0.001295 -0.000948 -0.000347 4 Atom 0.001306 -0.000668 -0.000638 5 Atom 0.004435 -0.001953 -0.002483 6 Atom 0.003396 0.000296 -0.003692 7 Atom 0.001637 -0.001058 -0.000579 8 Atom 0.000763 0.001558 -0.002320 9 Atom -0.000677 0.009616 -0.008939 10 Atom 0.001928 -0.000195 -0.001734 11 Atom 0.000165 0.013315 -0.013480 12 Atom -0.004691 0.007935 -0.003244 13 Atom -0.002252 0.005283 -0.003031 14 Atom -0.005907 0.012260 -0.006353 15 Atom 0.006731 -0.003394 -0.003336 16 Atom 0.004908 -0.002820 -0.002088 17 Atom 0.009577 -0.004603 -0.004974 18 Atom 0.002950 -0.001351 -0.001599 19 Atom 0.002573 -0.000750 -0.001823 20 Atom 0.001820 -0.000967 -0.000853 21 Atom 0.001028 -0.000483 -0.000545 22 Atom 0.541950 0.048197 -0.590147 23 Atom 0.976865 0.079916 -1.056781 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000930 0.000546 -0.000292 2 Atom -0.000837 0.000814 -0.000273 3 Atom -0.000546 0.001329 -0.000327 4 Atom -0.000347 0.000434 -0.000082 5 Atom -0.002348 0.000744 -0.000232 6 Atom -0.006981 0.003542 -0.002399 7 Atom -0.004965 0.005584 -0.004560 8 Atom -0.003589 0.000755 -0.000820 9 Atom -0.011248 -0.000440 0.005654 10 Atom -0.011235 -0.008188 0.008711 11 Atom 0.014408 0.007637 0.008538 12 Atom 0.001844 -0.000990 -0.003837 13 Atom -0.001960 -0.000550 0.002623 14 Atom 0.003435 0.002753 0.004818 15 Atom 0.001663 0.000282 0.000085 16 Atom 0.002868 0.003790 0.001184 17 Atom 0.004209 -0.002675 -0.001279 18 Atom 0.001044 0.000198 0.000010 19 Atom -0.002448 -0.000679 -0.000041 20 Atom -0.000605 -0.000648 0.000273 21 Atom -0.000474 -0.000360 0.000097 22 Atom 1.063994 -0.615086 -0.439828 23 Atom 1.985968 -1.056193 -0.814958 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.439 -0.157 -0.146 0.2748 0.8235 0.4964 1 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 -0.4374 -0.3527 0.8272 Bcc 0.0016 0.868 0.310 0.290 0.8562 -0.4445 0.2633 Baa -0.0011 -0.151 -0.054 -0.050 -0.0198 0.6619 0.7493 2 C(13) Bbb -0.0011 -0.143 -0.051 -0.048 0.3884 0.6957 -0.6043 Bcc 0.0022 0.294 0.105 0.098 0.9213 -0.2791 0.2709 Baa -0.0011 -0.589 -0.210 -0.196 -0.2811 0.5963 0.7519 3 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 0.4358 0.7774 -0.4536 Bcc 0.0022 1.156 0.412 0.386 0.8550 -0.2002 0.4784 Baa -0.0007 -0.393 -0.140 -0.131 -0.0515 0.6476 0.7603 4 H(1) Bbb -0.0007 -0.385 -0.137 -0.128 0.2593 0.7438 -0.6160 Bcc 0.0015 0.778 0.278 0.260 0.9644 -0.1654 0.2062 Baa -0.0027 -0.365 -0.130 -0.122 0.3175 0.9455 -0.0717 5 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 -0.0721 0.0995 0.9924 Bcc 0.0053 0.709 0.253 0.236 0.9455 -0.3100 0.0998 Baa -0.0055 -0.740 -0.264 -0.247 0.6465 0.5649 -0.5128 6 C(13) Bbb -0.0048 -0.642 -0.229 -0.214 0.1395 0.5732 0.8075 Bcc 0.0103 1.382 0.493 0.461 0.7501 -0.5935 0.2917 Baa -0.0054 -2.904 -1.036 -0.969 -0.2285 0.5654 0.7925 7 H(1) Bbb -0.0048 -2.557 -0.913 -0.853 0.7195 0.6465 -0.2538 Bcc 0.0102 5.462 1.949 1.822 0.6558 -0.5122 0.5546 Baa -0.0025 -1.332 -0.475 -0.444 -0.3328 -0.1051 0.9371 8 H(1) Bbb -0.0024 -1.305 -0.466 -0.435 0.6739 0.6686 0.3144 Bcc 0.0049 2.637 0.941 0.880 -0.6596 0.7362 -0.1517 Baa -0.0117 -1.571 -0.561 -0.524 -0.4037 -0.4274 0.8089 9 C(13) Bbb -0.0061 -0.815 -0.291 -0.272 0.7565 0.3413 0.5579 Bcc 0.0178 2.386 0.851 0.796 -0.5145 0.8371 0.1856 Baa -0.0107 -5.725 -2.043 -1.910 0.5092 0.8017 -0.3129 10 H(1) Bbb -0.0083 -4.418 -1.576 -1.474 0.5859 -0.0567 0.8084 Bcc 0.0190 10.143 3.619 3.383 0.6304 -0.5950 -0.4987 Baa -0.0171 -2.296 -0.819 -0.766 -0.3231 -0.1107 0.9399 11 C(13) Bbb -0.0087 -1.171 -0.418 -0.391 0.7829 -0.5891 0.1998 Bcc 0.0258 3.467 1.237 1.157 0.5316 0.8004 0.2771 Baa -0.0052 -2.772 -0.989 -0.925 0.8786 0.0161 0.4773 12 H(1) Bbb -0.0042 -2.257 -0.805 -0.753 -0.4553 0.3299 0.8270 Bcc 0.0094 5.029 1.794 1.677 0.1441 0.9439 -0.2972 Baa -0.0038 -2.022 -0.722 -0.675 -0.0147 -0.2807 0.9597 13 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.9740 0.2131 0.0772 Bcc 0.0065 3.476 1.240 1.159 -0.2262 0.9359 0.2702 Baa -0.0090 -4.796 -1.711 -1.600 -0.6139 -0.0789 0.7854 14 H(1) Bbb -0.0052 -2.796 -0.998 -0.933 0.7647 -0.3062 0.5669 Bcc 0.0142 7.592 2.709 2.533 0.1958 0.9487 0.2483 Baa -0.0037 -0.492 -0.176 -0.164 -0.1536 0.9806 -0.1214 15 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 -0.0469 0.1154 0.9922 Bcc 0.0070 0.940 0.335 0.314 0.9870 0.1581 0.0283 Baa -0.0038 -2.035 -0.726 -0.679 -0.4673 0.6892 0.5538 16 H(1) Bbb -0.0037 -1.967 -0.702 -0.656 -0.1043 -0.6649 0.7396 Bcc 0.0075 4.001 1.428 1.335 0.8779 0.2878 0.3826 Baa -0.0062 -3.288 -1.173 -1.097 -0.1078 0.7881 0.6060 17 H(1) Bbb -0.0051 -2.719 -0.970 -0.907 0.3007 -0.5551 0.7755 Bcc 0.0113 6.006 2.143 2.004 0.9476 0.2658 -0.1771 Baa -0.0016 -0.872 -0.311 -0.291 -0.1703 0.5999 0.7817 18 H(1) Bbb -0.0016 -0.834 -0.298 -0.278 -0.1504 0.7682 -0.6223 Bcc 0.0032 1.706 0.609 0.569 0.9738 0.2236 0.0406 Baa -0.0023 0.168 0.060 0.056 0.4182 0.6654 0.6183 19 O(17) Bbb -0.0016 0.116 0.041 0.039 -0.2176 -0.5875 0.7794 Bcc 0.0039 -0.284 -0.101 -0.095 0.8819 -0.4605 -0.1009 Baa -0.0012 0.086 0.031 0.029 0.0377 0.8118 -0.5827 20 O(17) Bbb -0.0009 0.066 0.024 0.022 0.3056 0.5458 0.7802 Bcc 0.0021 -0.152 -0.054 -0.051 0.9514 -0.2075 -0.2275 Baa -0.0006 -0.335 -0.119 -0.112 0.3261 0.5615 0.7605 21 H(1) Bbb -0.0006 -0.328 -0.117 -0.109 0.0909 0.7822 -0.6164 Bcc 0.0012 0.663 0.236 0.221 0.9409 -0.2701 -0.2041 Baa -0.8650 62.589 22.333 20.877 0.5130 -0.1952 0.8359 22 O(17) Bbb -0.7778 56.284 20.084 18.774 -0.4267 0.7870 0.4457 Bcc 1.6428 -118.873 -42.417 -39.652 0.7448 0.5853 -0.3204 Baa -1.5240 110.274 39.348 36.783 0.6446 -0.5076 0.5717 23 O(17) Bbb -1.4787 106.997 38.179 35.690 -0.1799 0.6260 0.7588 Bcc 3.0027 -217.270 -77.527 -72.474 0.7431 0.5919 -0.3122 --------------------------------------------------------------------------------- 1\1\GINC-NODE218\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.3371707 172,-1.4714847711,1.3995380582\C,2.2094007874,-0.3886525061,1.37208088 76\H,1.936993342,-0.0475000872,2.3707248574\H,3.159844497,0.0743029418 ,1.1101045918\C,1.1305421041,0.0024380506,0.3694249298\C,-0.1643939533 ,-0.753412281,0.6846734309\H,-0.430509609,-0.5727566851,1.7281672523\H ,0.0429521508,-1.8207583027,0.5940372753\C,-1.3678731621,-0.4240596981 ,-0.1833541937\H,-1.0680727457,-0.1059362717,-1.1804180425\C,-2.377541 8131,-1.549096005,-0.258696993\H,-2.6659790568,-1.8777087155,0.7405460 85\H,-1.9414222847,-2.3939852875,-0.7905946381\H,-3.2658936749,-1.2221 718927,-0.7955491821\C,0.9473219486,1.5132480132,0.3215125745\H,0.5479 254879,1.8702153646,1.2702116756\H,0.2582881568,1.8024526741,-0.469571 2895\H,1.9019374952,2.0014314425,0.1382987575\O,1.4555263602,-0.512341 7938,-0.9363186762\O,2.6156573477,0.1378864961,-1.4415897878\H,3.26995 07827,-0.5643898173,-1.3782029413\O,-2.0062396723,0.7378311623,0.43871 51978\O,-2.8304862056,1.3351889693,-0.3681018295\\Version=EM64L-G09Rev D.01\State=2-A\HF=-537.1848935\S2=0.754621\S2-1=0.\S2A=0.750014\RMSD=3 .508e-09\RMSF=1.421e-05\Dipole=0.932618,-1.0751417,0.5812758\Quadrupol e=0.4713696,0.0161412,-0.4875109,2.5118389,0.8265134,0.7834415\PG=C01 [X(C6H13O4)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 4 days 1 hours 2 minutes 8.4 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 11:01:42 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-avtz-r63.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.3371707172,-1.4714847711,1.3995380582 C,0,2.2094007874,-0.3886525061,1.3720808876 H,0,1.936993342,-0.0475000872,2.3707248574 H,0,3.159844497,0.0743029418,1.1101045918 C,0,1.1305421041,0.0024380506,0.3694249298 C,0,-0.1643939533,-0.753412281,0.6846734309 H,0,-0.430509609,-0.5727566851,1.7281672523 H,0,0.0429521508,-1.8207583027,0.5940372753 C,0,-1.3678731621,-0.4240596981,-0.1833541937 H,0,-1.0680727457,-0.1059362717,-1.1804180425 C,0,-2.3775418131,-1.549096005,-0.258696993 H,0,-2.6659790568,-1.8777087155,0.740546085 H,0,-1.9414222847,-2.3939852875,-0.7905946381 H,0,-3.2658936749,-1.2221718927,-0.7955491821 C,0,0.9473219486,1.5132480132,0.3215125745 H,0,0.5479254879,1.8702153646,1.2702116756 H,0,0.2582881568,1.8024526741,-0.4695712895 H,0,1.9019374952,2.0014314425,0.1382987575 O,0,1.4555263602,-0.5123417938,-0.9363186762 O,0,2.6156573477,0.1378864961,-1.4415897878 H,0,3.2699507827,-0.5643898173,-1.3782029413 O,0,-2.0062396723,0.7378311623,0.4387151978 O,0,-2.8304862056,1.3351889693,-0.3681018295 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5239 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5322 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5226 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4407 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.52 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5135 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.4644 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0882 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4227 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9619 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.2989 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4798 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0152 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7501 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.7849 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.218 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5148 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.6556 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.1336 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.1776 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.2201 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 101.5872 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.681 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.7223 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7513 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.4097 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7111 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.4775 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.3609 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.6109 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 113.3004 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 105.9313 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.8129 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 106.0958 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 108.6695 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.7782 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.4939 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.2315 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6318 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.0616 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.5965 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.9876 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.2699 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1828 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.2897 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7443 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2983 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 110.031 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 101.3958 calculate D2E/DX2 analytically ! ! A39 A(9,22,23) 112.1882 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.2025 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.8594 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -56.8049 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.8467 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.0914 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -176.8542 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.1182 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.9437 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 64.1107 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 54.1988 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -61.0967 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 177.0148 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -70.5397 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 174.1648 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 52.2763 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 170.7583 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 55.4629 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -66.4257 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.284 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.7202 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.5846 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.65 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -62.3457 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.5186 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 170.9513 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 50.9555 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -69.1801 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -67.0053 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 176.8167 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 56.3135 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 28.8761 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 154.8014 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) -86.1605 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 151.8195 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -82.2551 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) 36.7829 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -92.6911 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 33.2343 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) 152.2723 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 52.7804 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -67.0084 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 173.585 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 179.13 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 59.3411 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -60.0655 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -64.6697 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) 175.5415 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 56.1348 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,23) 163.373 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,23) 44.6217 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,23) -74.5779 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) 108.1503 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.337171 -1.471485 1.399538 2 6 0 2.209401 -0.388653 1.372081 3 1 0 1.936993 -0.047500 2.370725 4 1 0 3.159844 0.074303 1.110105 5 6 0 1.130542 0.002438 0.369425 6 6 0 -0.164394 -0.753412 0.684673 7 1 0 -0.430510 -0.572757 1.728167 8 1 0 0.042952 -1.820758 0.594037 9 6 0 -1.367873 -0.424060 -0.183354 10 1 0 -1.068073 -0.105936 -1.180418 11 6 0 -2.377542 -1.549096 -0.258697 12 1 0 -2.665979 -1.877709 0.740546 13 1 0 -1.941422 -2.393985 -0.790595 14 1 0 -3.265894 -1.222172 -0.795549 15 6 0 0.947322 1.513248 0.321513 16 1 0 0.547925 1.870215 1.270212 17 1 0 0.258288 1.802453 -0.469571 18 1 0 1.901937 2.001431 0.138299 19 8 0 1.455526 -0.512342 -0.936319 20 8 0 2.615657 0.137886 -1.441590 21 1 0 3.269951 -0.564390 -1.378203 22 8 0 -2.006240 0.737831 0.438715 23 8 0 -2.830486 1.335189 -0.368102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090690 0.000000 3 H 1.769485 1.089899 0.000000 4 H 1.774831 1.089175 1.760501 0.000000 5 C 2.165533 1.523879 2.158254 2.161444 0.000000 6 C 2.698979 2.498095 2.785123 3.452052 1.532172 7 H 2.928440 2.670172 2.508754 3.700180 2.148002 8 H 2.456474 2.711048 3.144591 3.684101 2.134794 9 C 4.162931 3.900964 4.193717 4.735148 2.594136 10 H 4.485151 4.163774 4.652360 4.811888 2.692149 11 C 4.998428 5.004609 5.271040 5.930572 3.886959 12 H 5.062687 5.136677 5.214835 6.155253 4.252794 13 H 4.894287 5.091940 5.526485 5.977293 4.065151 14 H 6.022864 5.947455 6.202836 6.826600 4.710147 15 C 3.464455 2.512720 2.759466 2.754577 1.522633 16 H 3.792767 2.805951 2.611182 3.173808 2.153938 17 H 4.305112 3.464024 3.782547 3.728392 2.169054 18 H 3.720390 2.707259 3.030359 2.498111 2.155097 19 O 2.674599 2.431529 3.374081 2.727031 1.440687 20 O 3.277139 2.891199 3.876686 2.609852 2.345994 21 H 3.067368 2.952916 4.012282 2.571328 2.820030 22 O 4.966837 4.462260 4.460773 5.251615 3.222577 23 O 6.140574 5.603599 5.669379 6.297538 4.243809 6 7 8 9 10 6 C 0.000000 7 H 1.091940 0.000000 8 H 1.091071 1.751549 0.000000 9 C 1.519970 2.134169 2.132025 0.000000 10 H 2.171273 3.014013 2.706230 1.088678 0.000000 11 C 2.533986 2.948186 2.580649 1.513544 2.155688 12 H 2.743190 2.770491 2.713488 2.156795 3.063101 13 H 2.832971 3.455994 2.486672 2.139698 2.479893 14 H 3.468443 3.851011 3.638367 2.148080 2.494899 15 C 2.550597 2.868538 3.465220 3.060748 2.989878 16 H 2.780949 2.671174 3.786225 3.323678 3.538674 17 H 2.836087 3.308492 3.782234 2.771945 2.430326 18 H 3.486748 3.820266 4.274653 4.083887 3.873109 19 O 2.304316 3.265006 2.459534 2.923411 2.567743 20 O 3.611661 4.453258 3.820848 4.215146 3.701017 21 H 4.010725 4.831461 3.985187 4.791322 4.366663 22 O 2.382582 2.421415 3.281721 1.464402 2.052728 23 O 3.546638 3.714093 4.375199 2.295283 2.417189 11 12 13 14 15 11 C 0.000000 12 H 1.090720 0.000000 13 H 1.089474 1.770852 0.000000 14 H 1.088236 1.774603 1.768444 0.000000 15 C 4.557336 4.972939 4.984787 5.146021 0.000000 16 H 4.752643 4.965548 5.350438 5.326861 1.089483 17 H 4.269069 4.853793 4.748881 4.655585 1.088219 18 H 5.574746 6.022980 5.912186 6.161994 1.087741 19 O 4.028206 4.654343 3.886011 4.776555 2.437914 20 O 5.401591 6.059705 5.253679 6.071225 2.789891 21 H 5.840986 6.438103 5.554378 6.594651 3.549678 22 O 2.419563 2.714297 3.365067 2.636617 3.055902 23 O 2.921682 3.402775 3.856900 2.629142 3.844360 16 17 18 19 20 16 H 0.000000 17 H 1.765029 0.000000 18 H 1.769687 1.763712 0.000000 19 O 3.371809 2.647547 2.770044 0.000000 20 O 3.824963 3.045126 2.545239 1.422673 0.000000 21 H 4.511189 3.936708 3.279432 1.868183 0.961930 22 O 2.915037 2.662046 4.118347 3.929055 5.025675 23 O 3.792623 3.125565 4.805846 4.701717 5.678590 21 22 23 21 H 0.000000 22 O 5.730197 0.000000 23 O 6.468697 1.298912 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.329497 -1.425194 1.448996 2 6 0 2.195924 -0.343897 1.398405 3 1 0 1.912339 0.015810 2.387380 4 1 0 3.146153 0.119157 1.135827 5 6 0 1.124258 0.020573 0.378160 6 6 0 -0.169298 -0.736228 0.696778 7 1 0 -0.446110 -0.536038 1.733905 8 1 0 0.044858 -1.803971 0.629721 9 6 0 -1.366483 -0.431480 -0.188764 10 1 0 -1.059215 -0.131866 -1.189282 11 6 0 -2.369090 -1.563637 -0.250533 12 1 0 -2.664957 -1.873627 0.752481 13 1 0 -1.923318 -2.416577 -0.761155 14 1 0 -3.254230 -1.252791 -0.802039 15 6 0 0.933030 1.529018 0.297928 16 1 0 0.522839 1.902791 1.235483 17 1 0 0.249770 1.798162 -0.505152 18 1 0 1.886557 2.018912 0.113619 19 8 0 1.464244 -0.518633 -0.913833 20 8 0 2.625360 0.127944 -1.421520 21 1 0 3.282960 -0.569106 -1.337896 22 8 0 -2.017103 0.739045 0.403720 23 8 0 -2.837148 1.315174 -0.422583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1112383 0.7511695 0.7165510 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.5123820159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.4966981745 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.29D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-hp-avtz-r63.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) = -537.184893543 A.U. after 1 cycles NFock= 1 Conv=0.88D-08 -V/T= 2.0058 = 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: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12101876D+03 **** Warning!!: The largest beta MO coefficient is 0.11951076D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.15D+01 1.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.78D+00 3.36D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.90D-01 9.30D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 9.40D-03 9.62D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.15D-04 8.46D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-06 8.04D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D-08 7.69D-06. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D-10 9.01D-07. 3 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.00D-12 7.48D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-14 8.68D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.22D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 72 vectors. Isotropic polarizability for W= 0.000000 94.93 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36909 -19.31769 -19.31523 -19.31427 -10.35903 Alpha occ. eigenvalues -- -10.35529 -10.30302 -10.28857 -10.28495 -10.27461 Alpha occ. eigenvalues -- -1.30457 -1.24019 -1.03060 -0.98904 -0.89451 Alpha occ. eigenvalues -- -0.86312 -0.80425 -0.80037 -0.71039 -0.67693 Alpha occ. eigenvalues -- -0.62642 -0.61344 -0.59912 -0.59277 -0.56578 Alpha occ. eigenvalues -- -0.56207 -0.53092 -0.51470 -0.50708 -0.49240 Alpha occ. eigenvalues -- -0.48531 -0.47840 -0.47170 -0.46869 -0.44945 Alpha occ. eigenvalues -- -0.43502 -0.41945 -0.39148 -0.36419 -0.36067 Alpha occ. eigenvalues -- -0.35799 Alpha virt. eigenvalues -- 0.02501 0.03304 0.03727 0.04169 0.05169 Alpha virt. eigenvalues -- 0.05269 0.05577 0.05979 0.06477 0.07502 Alpha virt. eigenvalues -- 0.07868 0.08010 0.08565 0.09596 0.10234 Alpha virt. eigenvalues -- 0.10645 0.11101 0.11969 0.12366 0.12789 Alpha virt. eigenvalues -- 0.13092 0.13180 0.13366 0.13889 0.14264 Alpha virt. eigenvalues -- 0.14496 0.14715 0.14969 0.15605 0.15893 Alpha virt. eigenvalues -- 0.16724 0.17039 0.17674 0.18132 0.18482 Alpha virt. eigenvalues -- 0.18853 0.19472 0.20033 0.20393 0.20535 Alpha virt. eigenvalues -- 0.21084 0.21688 0.22404 0.22684 0.22976 Alpha virt. eigenvalues -- 0.23367 0.23677 0.24099 0.24589 0.25091 Alpha virt. eigenvalues -- 0.25465 0.26372 0.26772 0.27278 0.27689 Alpha virt. eigenvalues -- 0.27932 0.28215 0.28757 0.29092 0.29365 Alpha virt. eigenvalues -- 0.30150 0.30935 0.31323 0.32049 0.32805 Alpha virt. eigenvalues -- 0.33054 0.33632 0.33920 0.34147 0.34494 Alpha virt. eigenvalues -- 0.34998 0.35516 0.35932 0.36394 0.36575 Alpha virt. eigenvalues -- 0.37278 0.37444 0.37528 0.38443 0.38740 Alpha virt. eigenvalues -- 0.39140 0.39571 0.40203 0.40254 0.40872 Alpha virt. eigenvalues -- 0.41071 0.41156 0.41751 0.41881 0.42717 Alpha virt. eigenvalues -- 0.42934 0.43491 0.44184 0.44470 0.44835 Alpha virt. eigenvalues -- 0.45244 0.45448 0.45925 0.46489 0.47562 Alpha virt. eigenvalues -- 0.47616 0.47840 0.48046 0.48973 0.49261 Alpha virt. eigenvalues -- 0.49692 0.49928 0.50364 0.50925 0.51017 Alpha virt. eigenvalues -- 0.51492 0.52407 0.52864 0.53361 0.53815 Alpha virt. eigenvalues -- 0.54192 0.54966 0.55128 0.55810 0.56356 Alpha virt. eigenvalues -- 0.56460 0.56640 0.57749 0.57956 0.58833 Alpha virt. eigenvalues -- 0.59590 0.60339 0.60710 0.61406 0.62252 Alpha virt. eigenvalues -- 0.62755 0.63207 0.63378 0.64503 0.64825 Alpha virt. eigenvalues -- 0.65529 0.66226 0.66566 0.67224 0.67518 Alpha virt. eigenvalues -- 0.68412 0.69452 0.69962 0.70301 0.71317 Alpha virt. eigenvalues -- 0.72145 0.73435 0.73758 0.73937 0.74795 Alpha virt. eigenvalues -- 0.75313 0.75736 0.76094 0.76800 0.77506 Alpha virt. eigenvalues -- 0.77938 0.78840 0.78926 0.79736 0.80391 Alpha virt. eigenvalues -- 0.81552 0.81830 0.82142 0.82473 0.83341 Alpha virt. eigenvalues -- 0.83688 0.83993 0.84769 0.85450 0.85697 Alpha virt. eigenvalues -- 0.86468 0.86802 0.87735 0.88171 0.88524 Alpha virt. eigenvalues -- 0.89572 0.90068 0.90750 0.91080 0.91280 Alpha virt. eigenvalues -- 0.91669 0.92155 0.92546 0.92855 0.93791 Alpha virt. eigenvalues -- 0.93895 0.94645 0.95429 0.95704 0.96744 Alpha virt. eigenvalues -- 0.97225 0.98172 0.98994 0.99039 0.99480 Alpha virt. eigenvalues -- 0.99686 1.00550 1.00976 1.01655 1.02186 Alpha virt. eigenvalues -- 1.02792 1.03221 1.04062 1.04300 1.05381 Alpha virt. eigenvalues -- 1.05670 1.06315 1.06677 1.07398 1.07883 Alpha virt. eigenvalues -- 1.08484 1.08830 1.09356 1.09756 1.10696 Alpha virt. eigenvalues -- 1.10955 1.11696 1.12027 1.13407 1.13920 Alpha virt. eigenvalues -- 1.14179 1.14717 1.16001 1.16851 1.17918 Alpha virt. eigenvalues -- 1.18313 1.18867 1.19332 1.20072 1.20330 Alpha virt. eigenvalues -- 1.21268 1.22192 1.22742 1.23741 1.24529 Alpha virt. eigenvalues -- 1.25075 1.25594 1.26009 1.26614 1.27606 Alpha virt. eigenvalues -- 1.28448 1.30089 1.30588 1.31150 1.31336 Alpha virt. eigenvalues -- 1.31991 1.32789 1.33649 1.34009 1.34919 Alpha virt. eigenvalues -- 1.36041 1.36742 1.37396 1.38943 1.39318 Alpha virt. eigenvalues -- 1.39967 1.40491 1.40728 1.41100 1.41583 Alpha virt. eigenvalues -- 1.43013 1.43337 1.44265 1.45019 1.45628 Alpha virt. eigenvalues -- 1.46243 1.46865 1.47925 1.48621 1.48784 Alpha virt. eigenvalues -- 1.49059 1.50482 1.51023 1.51773 1.52054 Alpha virt. eigenvalues -- 1.52335 1.52911 1.54211 1.54918 1.55891 Alpha virt. eigenvalues -- 1.56411 1.57227 1.57579 1.58655 1.58893 Alpha virt. eigenvalues -- 1.59457 1.59991 1.60576 1.61003 1.61456 Alpha virt. eigenvalues -- 1.62140 1.62331 1.62924 1.63923 1.64418 Alpha virt. eigenvalues -- 1.65062 1.65908 1.66232 1.67016 1.68468 Alpha virt. eigenvalues -- 1.68813 1.69163 1.70134 1.70723 1.71209 Alpha virt. eigenvalues -- 1.72467 1.72629 1.73493 1.73910 1.75027 Alpha virt. eigenvalues -- 1.76201 1.76654 1.77675 1.78594 1.78752 Alpha virt. eigenvalues -- 1.79332 1.80656 1.81100 1.81869 1.82043 Alpha virt. eigenvalues -- 1.83089 1.84080 1.84749 1.85360 1.86736 Alpha virt. eigenvalues -- 1.87658 1.87887 1.88537 1.89584 1.89785 Alpha virt. eigenvalues -- 1.90172 1.90920 1.92076 1.92937 1.93998 Alpha virt. eigenvalues -- 1.94993 1.96341 1.96705 1.97570 1.98234 Alpha virt. eigenvalues -- 1.99490 1.99881 2.00726 2.02538 2.03236 Alpha virt. eigenvalues -- 2.03755 2.04973 2.05955 2.06274 2.07254 Alpha virt. eigenvalues -- 2.08394 2.10279 2.11053 2.11964 2.12195 Alpha virt. eigenvalues -- 2.12718 2.13826 2.13917 2.15178 2.15408 Alpha virt. eigenvalues -- 2.16199 2.16695 2.17414 2.17856 2.19344 Alpha virt. eigenvalues -- 2.20210 2.21761 2.22053 2.23533 2.24026 Alpha virt. eigenvalues -- 2.24673 2.26536 2.26686 2.27634 2.28481 Alpha virt. eigenvalues -- 2.28929 2.30432 2.31257 2.32747 2.33498 Alpha virt. eigenvalues -- 2.34483 2.36161 2.37600 2.38690 2.39332 Alpha virt. eigenvalues -- 2.40339 2.40825 2.41393 2.42780 2.44138 Alpha virt. eigenvalues -- 2.45234 2.46819 2.47512 2.48877 2.49428 Alpha virt. eigenvalues -- 2.51818 2.52865 2.53866 2.55260 2.56557 Alpha virt. eigenvalues -- 2.57822 2.59508 2.60013 2.60530 2.63706 Alpha virt. eigenvalues -- 2.65031 2.66009 2.68413 2.68563 2.71214 Alpha virt. eigenvalues -- 2.71838 2.74487 2.75307 2.76502 2.76933 Alpha virt. eigenvalues -- 2.79463 2.82175 2.82420 2.85054 2.85808 Alpha virt. eigenvalues -- 2.88483 2.89854 2.93342 2.95100 2.97502 Alpha virt. eigenvalues -- 2.98521 3.00414 3.02142 3.03002 3.03745 Alpha virt. eigenvalues -- 3.07240 3.07894 3.10832 3.11920 3.15430 Alpha virt. eigenvalues -- 3.17208 3.17599 3.19599 3.22703 3.23754 Alpha virt. eigenvalues -- 3.24757 3.26000 3.27079 3.29583 3.31596 Alpha virt. eigenvalues -- 3.32680 3.34373 3.35847 3.36355 3.37321 Alpha virt. eigenvalues -- 3.39782 3.40706 3.41497 3.42017 3.43886 Alpha virt. eigenvalues -- 3.45351 3.45973 3.46491 3.47714 3.49452 Alpha virt. eigenvalues -- 3.50202 3.53010 3.53884 3.54961 3.56164 Alpha virt. eigenvalues -- 3.56582 3.57777 3.58618 3.59160 3.59322 Alpha virt. eigenvalues -- 3.60538 3.61708 3.61947 3.63239 3.63928 Alpha virt. eigenvalues -- 3.65248 3.66111 3.68735 3.68752 3.69636 Alpha virt. eigenvalues -- 3.71586 3.72592 3.73095 3.74063 3.74870 Alpha virt. eigenvalues -- 3.75498 3.75638 3.78845 3.80431 3.80720 Alpha virt. eigenvalues -- 3.81553 3.82925 3.83556 3.85853 3.86789 Alpha virt. eigenvalues -- 3.87717 3.87847 3.90396 3.91976 3.92291 Alpha virt. eigenvalues -- 3.93085 3.94588 3.95328 3.96630 3.97882 Alpha virt. eigenvalues -- 3.99516 4.00140 4.01293 4.02773 4.02914 Alpha virt. eigenvalues -- 4.03744 4.04999 4.06017 4.06510 4.08717 Alpha virt. eigenvalues -- 4.09413 4.10402 4.10959 4.13388 4.14540 Alpha virt. eigenvalues -- 4.15598 4.16646 4.17437 4.19410 4.19951 Alpha virt. eigenvalues -- 4.21225 4.21645 4.22574 4.24383 4.26243 Alpha virt. eigenvalues -- 4.27251 4.28103 4.30514 4.32291 4.32680 Alpha virt. eigenvalues -- 4.33712 4.34223 4.36233 4.37515 4.38273 Alpha virt. eigenvalues -- 4.39818 4.42757 4.42802 4.44734 4.45977 Alpha virt. eigenvalues -- 4.47492 4.48708 4.49266 4.50483 4.51962 Alpha virt. eigenvalues -- 4.53071 4.53979 4.55334 4.57167 4.59310 Alpha virt. eigenvalues -- 4.60266 4.61100 4.61727 4.62522 4.63444 Alpha virt. eigenvalues -- 4.64399 4.65827 4.67165 4.67792 4.68762 Alpha virt. eigenvalues -- 4.71094 4.72497 4.73799 4.74326 4.76292 Alpha virt. eigenvalues -- 4.77691 4.79065 4.79463 4.80649 4.82920 Alpha virt. eigenvalues -- 4.85134 4.86089 4.87806 4.89490 4.91066 Alpha virt. eigenvalues -- 4.92641 4.93776 4.96527 4.98344 4.99139 Alpha virt. eigenvalues -- 5.01754 5.03584 5.04494 5.05973 5.07270 Alpha virt. eigenvalues -- 5.08634 5.08809 5.10633 5.11755 5.13727 Alpha virt. eigenvalues -- 5.15051 5.15445 5.17030 5.18507 5.19094 Alpha virt. eigenvalues -- 5.20613 5.21049 5.22501 5.24403 5.25704 Alpha virt. eigenvalues -- 5.26091 5.28564 5.29041 5.30105 5.32668 Alpha virt. eigenvalues -- 5.33256 5.35035 5.35964 5.37340 5.40146 Alpha virt. eigenvalues -- 5.41240 5.44288 5.45974 5.48772 5.49385 Alpha virt. eigenvalues -- 5.52370 5.53219 5.53733 5.56597 5.58759 Alpha virt. eigenvalues -- 5.61034 5.63976 5.64520 5.66260 5.68711 Alpha virt. eigenvalues -- 5.71735 5.78889 5.80697 5.84037 5.84070 Alpha virt. eigenvalues -- 5.87196 5.89073 5.90048 5.90637 5.93368 Alpha virt. eigenvalues -- 5.93508 5.94648 5.97472 5.99628 6.02798 Alpha virt. eigenvalues -- 6.04739 6.06175 6.07783 6.10413 6.12463 Alpha virt. eigenvalues -- 6.16367 6.23049 6.23677 6.26186 6.28305 Alpha virt. eigenvalues -- 6.29715 6.35528 6.39348 6.40166 6.44064 Alpha virt. eigenvalues -- 6.45838 6.48492 6.50712 6.51636 6.57126 Alpha virt. eigenvalues -- 6.58903 6.60990 6.64041 6.65225 6.67430 Alpha virt. eigenvalues -- 6.69218 6.70317 6.72986 6.73776 6.75957 Alpha virt. eigenvalues -- 6.76397 6.80532 6.81829 6.82492 6.85615 Alpha virt. eigenvalues -- 6.92987 6.94578 6.97244 6.98998 7.01867 Alpha virt. eigenvalues -- 7.02675 7.04708 7.08462 7.13608 7.16865 Alpha virt. eigenvalues -- 7.17575 7.21981 7.23763 7.26991 7.30746 Alpha virt. eigenvalues -- 7.36682 7.41761 7.43221 7.47816 7.54198 Alpha virt. eigenvalues -- 7.67585 7.79665 7.83240 7.89317 7.97596 Alpha virt. eigenvalues -- 8.26215 8.33310 8.43282 13.51558 15.45375 Alpha virt. eigenvalues -- 15.64901 16.10926 17.59045 17.86045 18.00403 Alpha virt. eigenvalues -- 18.53433 18.70107 19.73296 Beta occ. eigenvalues -- -19.36010 -19.31522 -19.31427 -19.30097 -10.35904 Beta occ. eigenvalues -- -10.35563 -10.30301 -10.28830 -10.28495 -10.27461 Beta occ. eigenvalues -- -1.27609 -1.24017 -1.03005 -0.96510 -0.88959 Beta occ. eigenvalues -- -0.85024 -0.80345 -0.80022 -0.70356 -0.67645 Beta occ. eigenvalues -- -0.61943 -0.60367 -0.59296 -0.57340 -0.56081 Beta occ. eigenvalues -- -0.54099 -0.52346 -0.50929 -0.50479 -0.48507 Beta occ. eigenvalues -- -0.48082 -0.47534 -0.47046 -0.45864 -0.44362 Beta occ. eigenvalues -- -0.43216 -0.41263 -0.39146 -0.35927 -0.34469 Beta virt. eigenvalues -- -0.02795 0.02503 0.03326 0.03738 0.04202 Beta virt. eigenvalues -- 0.05198 0.05296 0.05594 0.06041 0.06473 Beta virt. eigenvalues -- 0.07576 0.07899 0.08070 0.08635 0.09617 Beta virt. eigenvalues -- 0.10235 0.10683 0.11135 0.12005 0.12392 Beta virt. eigenvalues -- 0.12834 0.13182 0.13228 0.13400 0.13906 Beta virt. eigenvalues -- 0.14327 0.14511 0.14741 0.14979 0.15810 Beta virt. eigenvalues -- 0.15934 0.16754 0.17104 0.17766 0.18181 Beta virt. eigenvalues -- 0.18553 0.18930 0.19617 0.20096 0.20420 Beta virt. eigenvalues -- 0.20622 0.21112 0.21727 0.22464 0.22803 Beta virt. eigenvalues -- 0.23297 0.23519 0.23742 0.24507 0.24694 Beta virt. eigenvalues -- 0.25278 0.25566 0.26452 0.26841 0.27349 Beta virt. eigenvalues -- 0.27732 0.27972 0.28343 0.28872 0.29202 Beta virt. eigenvalues -- 0.29473 0.30284 0.31006 0.31398 0.32145 Beta virt. eigenvalues -- 0.32816 0.33163 0.33705 0.33978 0.34176 Beta virt. eigenvalues -- 0.34503 0.35067 0.35523 0.35988 0.36410 Beta virt. eigenvalues -- 0.36629 0.37311 0.37450 0.37537 0.38462 Beta virt. eigenvalues -- 0.38771 0.39170 0.39596 0.40248 0.40281 Beta virt. eigenvalues -- 0.40932 0.41085 0.41170 0.41799 0.41949 Beta virt. eigenvalues -- 0.42738 0.42992 0.43500 0.44220 0.44479 Beta virt. eigenvalues -- 0.44845 0.45289 0.45542 0.45932 0.46534 Beta virt. eigenvalues -- 0.47580 0.47646 0.47910 0.48067 0.48994 Beta virt. eigenvalues -- 0.49275 0.49723 0.49945 0.50386 0.50937 Beta virt. eigenvalues -- 0.51031 0.51504 0.52431 0.52912 0.53386 Beta virt. eigenvalues -- 0.53897 0.54214 0.54979 0.55173 0.55857 Beta virt. eigenvalues -- 0.56351 0.56472 0.56699 0.57779 0.57989 Beta virt. eigenvalues -- 0.58856 0.59620 0.60362 0.60758 0.61444 Beta virt. eigenvalues -- 0.62305 0.62772 0.63274 0.63448 0.64534 Beta virt. eigenvalues -- 0.64839 0.65552 0.66327 0.66612 0.67291 Beta virt. eigenvalues -- 0.67551 0.68594 0.69501 0.69981 0.70329 Beta virt. eigenvalues -- 0.71330 0.72160 0.73478 0.73792 0.73971 Beta virt. eigenvalues -- 0.74849 0.75410 0.75870 0.76157 0.76897 Beta virt. eigenvalues -- 0.77572 0.77970 0.78890 0.79223 0.79809 Beta virt. eigenvalues -- 0.80415 0.81628 0.81902 0.82222 0.82605 Beta virt. eigenvalues -- 0.83447 0.83740 0.84173 0.84841 0.85625 Beta virt. eigenvalues -- 0.85762 0.86528 0.86841 0.87754 0.88237 Beta virt. eigenvalues -- 0.88617 0.89605 0.90135 0.90772 0.91109 Beta virt. eigenvalues -- 0.91319 0.91782 0.92209 0.92589 0.92967 Beta virt. eigenvalues -- 0.93854 0.93953 0.94672 0.95477 0.95790 Beta virt. eigenvalues -- 0.96878 0.97362 0.98259 0.99053 0.99111 Beta virt. eigenvalues -- 0.99546 0.99816 1.00628 1.01107 1.01682 Beta virt. eigenvalues -- 1.02245 1.02817 1.03271 1.04102 1.04344 Beta virt. eigenvalues -- 1.05471 1.05752 1.06328 1.06774 1.07464 Beta virt. eigenvalues -- 1.08043 1.08529 1.08837 1.09443 1.09800 Beta virt. eigenvalues -- 1.10731 1.11023 1.11739 1.12106 1.13418 Beta virt. eigenvalues -- 1.13963 1.14198 1.14763 1.16049 1.16876 Beta virt. eigenvalues -- 1.17938 1.18391 1.18903 1.19376 1.20142 Beta virt. eigenvalues -- 1.20354 1.21311 1.22234 1.22862 1.23784 Beta virt. eigenvalues -- 1.24549 1.25094 1.25676 1.26043 1.26633 Beta virt. eigenvalues -- 1.27650 1.28522 1.30169 1.30623 1.31194 Beta virt. eigenvalues -- 1.31395 1.32022 1.32813 1.33699 1.34096 Beta virt. eigenvalues -- 1.35086 1.36109 1.36763 1.37436 1.39035 Beta virt. eigenvalues -- 1.39367 1.40076 1.40570 1.40804 1.41222 Beta virt. eigenvalues -- 1.41695 1.43103 1.43518 1.44353 1.45140 Beta virt. eigenvalues -- 1.45965 1.46373 1.46949 1.47997 1.48680 Beta virt. eigenvalues -- 1.48812 1.49145 1.50523 1.51119 1.51860 Beta virt. eigenvalues -- 1.52086 1.52389 1.52988 1.54261 1.54986 Beta virt. eigenvalues -- 1.55941 1.56463 1.57306 1.57627 1.58690 Beta virt. eigenvalues -- 1.58944 1.59496 1.60033 1.60659 1.61056 Beta virt. eigenvalues -- 1.61516 1.62212 1.62361 1.62966 1.63982 Beta virt. eigenvalues -- 1.64435 1.65168 1.65937 1.66285 1.67046 Beta virt. eigenvalues -- 1.68556 1.68854 1.69195 1.70213 1.70765 Beta virt. eigenvalues -- 1.71279 1.72537 1.72703 1.73557 1.73956 Beta virt. eigenvalues -- 1.75080 1.76293 1.76741 1.77775 1.78667 Beta virt. eigenvalues -- 1.78802 1.79442 1.80727 1.81143 1.81946 Beta virt. eigenvalues -- 1.82104 1.83190 1.84139 1.84801 1.85434 Beta virt. eigenvalues -- 1.86815 1.87743 1.87923 1.88593 1.89654 Beta virt. eigenvalues -- 1.89829 1.90227 1.90985 1.92087 1.93026 Beta virt. eigenvalues -- 1.94033 1.95036 1.96374 1.96788 1.97705 Beta virt. eigenvalues -- 1.98351 1.99560 2.00054 2.00846 2.02747 Beta virt. eigenvalues -- 2.03353 2.03839 2.05054 2.06026 2.06537 Beta virt. eigenvalues -- 2.07397 2.08567 2.10422 2.11195 2.12073 Beta virt. eigenvalues -- 2.12479 2.13197 2.14026 2.14198 2.15299 Beta virt. eigenvalues -- 2.16080 2.16375 2.17156 2.17604 2.18289 Beta virt. eigenvalues -- 2.19563 2.20336 2.21959 2.22342 2.23943 Beta virt. eigenvalues -- 2.24616 2.24966 2.26718 2.26963 2.27772 Beta virt. eigenvalues -- 2.28725 2.29447 2.30592 2.31428 2.33049 Beta virt. eigenvalues -- 2.33688 2.34846 2.36449 2.37877 2.39146 Beta virt. eigenvalues -- 2.39468 2.40443 2.40964 2.41509 2.43022 Beta virt. eigenvalues -- 2.44469 2.45292 2.47094 2.47640 2.49217 Beta virt. eigenvalues -- 2.49803 2.52023 2.53142 2.54071 2.55443 Beta virt. eigenvalues -- 2.56721 2.57979 2.59667 2.60413 2.60616 Beta virt. eigenvalues -- 2.63993 2.65319 2.66120 2.68587 2.68916 Beta virt. eigenvalues -- 2.71358 2.72049 2.74824 2.75542 2.76704 Beta virt. eigenvalues -- 2.77117 2.79601 2.82300 2.82577 2.85208 Beta virt. eigenvalues -- 2.86036 2.88793 2.90065 2.93625 2.95280 Beta virt. eigenvalues -- 2.97693 2.98731 3.00659 3.02354 3.03041 Beta virt. eigenvalues -- 3.03932 3.07474 3.08132 3.11087 3.12306 Beta virt. eigenvalues -- 3.15525 3.17356 3.17675 3.19705 3.22995 Beta virt. eigenvalues -- 3.23906 3.24851 3.26496 3.27290 3.30006 Beta virt. eigenvalues -- 3.31678 3.32821 3.34594 3.36130 3.36653 Beta virt. eigenvalues -- 3.37664 3.39997 3.40925 3.41524 3.42065 Beta virt. eigenvalues -- 3.44015 3.45449 3.46036 3.46582 3.47766 Beta virt. eigenvalues -- 3.49542 3.50298 3.53047 3.54006 3.55085 Beta virt. eigenvalues -- 3.56202 3.56637 3.57806 3.58651 3.59212 Beta virt. eigenvalues -- 3.59368 3.60593 3.61746 3.62004 3.63274 Beta virt. eigenvalues -- 3.64040 3.65304 3.66185 3.68794 3.68884 Beta virt. eigenvalues -- 3.69676 3.71613 3.72620 3.73121 3.74093 Beta virt. eigenvalues -- 3.74913 3.75603 3.75680 3.78898 3.80508 Beta virt. eigenvalues -- 3.80760 3.81593 3.83012 3.83593 3.85883 Beta virt. eigenvalues -- 3.86803 3.87765 3.87866 3.90425 3.92013 Beta virt. eigenvalues -- 3.92357 3.93137 3.94666 3.95362 3.96679 Beta virt. eigenvalues -- 3.97951 3.99620 4.00188 4.01341 4.02868 Beta virt. eigenvalues -- 4.02936 4.03761 4.05086 4.06053 4.06535 Beta virt. eigenvalues -- 4.08795 4.09488 4.10554 4.11029 4.13515 Beta virt. eigenvalues -- 4.14567 4.15703 4.16691 4.17587 4.19513 Beta virt. eigenvalues -- 4.20022 4.21305 4.21706 4.22657 4.24488 Beta virt. eigenvalues -- 4.26311 4.27279 4.28177 4.30591 4.32382 Beta virt. eigenvalues -- 4.32803 4.33876 4.34594 4.36531 4.37700 Beta virt. eigenvalues -- 4.38536 4.40396 4.42811 4.43005 4.44925 Beta virt. eigenvalues -- 4.46353 4.47678 4.48818 4.49372 4.50865 Beta virt. eigenvalues -- 4.52419 4.53235 4.54596 4.55670 4.57212 Beta virt. eigenvalues -- 4.59798 4.60465 4.61123 4.61842 4.62778 Beta virt. eigenvalues -- 4.63600 4.64551 4.65933 4.67595 4.67949 Beta virt. eigenvalues -- 4.68883 4.71450 4.72581 4.74076 4.74427 Beta virt. eigenvalues -- 4.76396 4.78002 4.79128 4.79778 4.80872 Beta virt. eigenvalues -- 4.83120 4.85234 4.86246 4.88093 4.89625 Beta virt. eigenvalues -- 4.91198 4.92684 4.94001 4.96652 4.98417 Beta virt. eigenvalues -- 4.99273 5.01858 5.03604 5.04522 5.06135 Beta virt. eigenvalues -- 5.07286 5.08683 5.08836 5.10664 5.11826 Beta virt. eigenvalues -- 5.13765 5.15161 5.15499 5.17145 5.18702 Beta virt. eigenvalues -- 5.19149 5.20665 5.21064 5.22558 5.24440 Beta virt. eigenvalues -- 5.25749 5.26147 5.28583 5.29066 5.30126 Beta virt. eigenvalues -- 5.32708 5.33359 5.35056 5.36018 5.37419 Beta virt. eigenvalues -- 5.40202 5.41291 5.44321 5.46015 5.48832 Beta virt. eigenvalues -- 5.49409 5.52424 5.53274 5.53765 5.56616 Beta virt. eigenvalues -- 5.58822 5.61085 5.64056 5.64570 5.66298 Beta virt. eigenvalues -- 5.68807 5.71807 5.79125 5.80905 5.84113 Beta virt. eigenvalues -- 5.84707 5.87448 5.89299 5.90504 5.90791 Beta virt. eigenvalues -- 5.93455 5.93661 5.94798 5.97712 6.01208 Beta virt. eigenvalues -- 6.02881 6.04969 6.06987 6.08029 6.10519 Beta virt. eigenvalues -- 6.12711 6.16689 6.23489 6.27117 6.27538 Beta virt. eigenvalues -- 6.30698 6.31862 6.36199 6.39831 6.40537 Beta virt. eigenvalues -- 6.45143 6.46950 6.48751 6.50837 6.53584 Beta virt. eigenvalues -- 6.57962 6.59509 6.61139 6.64361 6.67118 Beta virt. eigenvalues -- 6.67671 6.69345 6.72173 6.73446 6.74939 Beta virt. eigenvalues -- 6.76142 6.77171 6.81962 6.85520 6.85719 Beta virt. eigenvalues -- 6.87478 6.93666 6.95007 6.97917 6.99232 Beta virt. eigenvalues -- 7.02747 7.05001 7.06313 7.10194 7.13710 Beta virt. eigenvalues -- 7.17119 7.20219 7.23783 7.25057 7.28014 Beta virt. eigenvalues -- 7.33443 7.36742 7.43133 7.43534 7.50600 Beta virt. eigenvalues -- 7.54406 7.67621 7.79673 7.84218 7.89382 Beta virt. eigenvalues -- 7.98848 8.26220 8.34350 8.43291 13.54381 Beta virt. eigenvalues -- 15.46290 15.65074 16.11204 17.59066 17.86052 Beta virt. eigenvalues -- 18.00404 18.53428 18.70124 19.73299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.417755 0.505318 0.008664 -0.021635 -0.060393 -0.047761 2 C 0.505318 7.076599 0.467522 0.392914 -0.566605 0.026354 3 H 0.008664 0.467522 0.381252 -0.006835 0.003386 -0.027885 4 H -0.021635 0.392914 -0.006835 0.412959 -0.063059 0.027865 5 C -0.060393 -0.566605 0.003386 -0.063059 6.851446 -0.906437 6 C -0.047761 0.026354 -0.027885 0.027865 -0.906437 7.248079 7 H -0.005703 -0.009831 -0.015787 0.000274 -0.074311 0.313384 8 H -0.029747 -0.115114 -0.005036 -0.009408 -0.176718 0.411479 9 C 0.002174 -0.070785 0.003022 -0.002664 0.250233 -0.467296 10 H 0.000400 -0.003945 -0.000854 -0.000416 0.056759 -0.038151 11 C 0.000249 -0.000911 0.000746 0.000143 -0.036586 0.025590 12 H 0.000037 -0.001240 -0.000162 0.000065 -0.005408 -0.006046 13 H 0.000064 0.001887 0.000184 0.000068 -0.005099 0.004056 14 H -0.000021 0.000389 0.000241 -0.000055 0.001910 -0.020242 15 C -0.000678 -0.064233 -0.024083 -0.040553 -0.630484 -0.045053 16 H -0.005211 -0.041830 0.000105 -0.001723 0.018247 0.020558 17 H 0.002147 0.019297 0.002651 -0.004973 -0.075836 -0.083385 18 H -0.001920 -0.036998 -0.007826 -0.009337 -0.109821 0.016038 19 O 0.028064 0.061798 0.000544 -0.014455 -0.514630 0.104937 20 O -0.006742 -0.017538 -0.003656 0.009877 -0.218843 0.066226 21 H 0.003316 0.023426 -0.000823 0.009862 0.000607 -0.009403 22 O 0.000250 -0.004413 -0.000308 -0.001009 -0.004353 0.012212 23 O 0.000007 0.002240 0.000378 0.000083 0.005626 -0.019406 7 8 9 10 11 12 1 H -0.005703 -0.029747 0.002174 0.000400 0.000249 0.000037 2 C -0.009831 -0.115114 -0.070785 -0.003945 -0.000911 -0.001240 3 H -0.015787 -0.005036 0.003022 -0.000854 0.000746 -0.000162 4 H 0.000274 -0.009408 -0.002664 -0.000416 0.000143 0.000065 5 C -0.074311 -0.176718 0.250233 0.056759 -0.036586 -0.005408 6 C 0.313384 0.411479 -0.467296 -0.038151 0.025590 -0.006046 7 H 0.419348 0.010222 -0.048385 0.026211 -0.042787 -0.007710 8 H 0.010222 0.570484 -0.079106 -0.005462 -0.015605 -0.008175 9 C -0.048385 -0.079106 6.250449 0.302473 -0.428001 -0.018367 10 H 0.026211 -0.005462 0.302473 0.655009 -0.213185 -0.008501 11 C -0.042787 -0.015605 -0.428001 -0.213185 6.612985 0.391361 12 H -0.007710 -0.008175 -0.018367 -0.008501 0.391361 0.411177 13 H 0.002116 -0.002658 -0.009370 0.005619 0.407862 -0.004591 14 H -0.006988 0.002651 -0.087803 -0.057165 0.515392 -0.012760 15 C 0.005094 0.058662 -0.010333 -0.041276 0.003059 0.000696 16 H -0.001154 0.010253 -0.007336 -0.007934 0.000832 -0.000016 17 H -0.004735 -0.000363 0.010047 -0.019895 0.004044 -0.000136 18 H 0.004510 0.005167 0.000533 0.003331 -0.000239 -0.000102 19 O -0.003785 0.023261 0.003470 -0.034423 0.005548 0.000479 20 O 0.002508 -0.002605 -0.023647 0.002320 -0.000062 -0.000106 21 H 0.000347 -0.003693 0.003871 0.001204 -0.000426 0.000004 22 O 0.005992 0.003276 0.008859 0.004605 -0.024090 0.018802 23 O -0.005134 -0.002268 -0.147083 0.074485 0.014855 0.009178 13 14 15 16 17 18 1 H 0.000064 -0.000021 -0.000678 -0.005211 0.002147 -0.001920 2 C 0.001887 0.000389 -0.064233 -0.041830 0.019297 -0.036998 3 H 0.000184 0.000241 -0.024083 0.000105 0.002651 -0.007826 4 H 0.000068 -0.000055 -0.040553 -0.001723 -0.004973 -0.009337 5 C -0.005099 0.001910 -0.630484 0.018247 -0.075836 -0.109821 6 C 0.004056 -0.020242 -0.045053 0.020558 -0.083385 0.016038 7 H 0.002116 -0.006988 0.005094 -0.001154 -0.004735 0.004510 8 H -0.002658 0.002651 0.058662 0.010253 -0.000363 0.005167 9 C -0.009370 -0.087803 -0.010333 -0.007336 0.010047 0.000533 10 H 0.005619 -0.057165 -0.041276 -0.007934 -0.019895 0.003331 11 C 0.407862 0.515392 0.003059 0.000832 0.004044 -0.000239 12 H -0.004591 -0.012760 0.000696 -0.000016 -0.000136 -0.000102 13 H 0.355066 -0.005356 0.000993 0.000030 0.000685 -0.000218 14 H -0.005356 0.407998 0.003487 -0.000045 0.001009 0.000184 15 C 0.000993 0.003487 6.762629 0.306756 0.449253 0.523275 16 H 0.000030 -0.000045 0.306756 0.435988 -0.031852 -0.014845 17 H 0.000685 0.001009 0.449253 -0.031852 0.458369 -0.019174 18 H -0.000218 0.000184 0.523275 -0.014845 -0.019174 0.427010 19 O 0.001140 -0.000336 0.105017 -0.003468 0.033594 0.007200 20 O -0.000052 0.000090 0.009509 0.014850 -0.014388 -0.001593 21 H -0.000043 -0.000025 -0.006190 -0.001504 0.000294 -0.000981 22 O -0.005521 -0.009069 -0.016415 -0.002870 -0.028852 0.004789 23 O -0.002749 -0.018289 -0.000167 0.002799 0.005892 -0.000372 19 20 21 22 23 1 H 0.028064 -0.006742 0.003316 0.000250 0.000007 2 C 0.061798 -0.017538 0.023426 -0.004413 0.002240 3 H 0.000544 -0.003656 -0.000823 -0.000308 0.000378 4 H -0.014455 0.009877 0.009862 -0.001009 0.000083 5 C -0.514630 -0.218843 0.000607 -0.004353 0.005626 6 C 0.104937 0.066226 -0.009403 0.012212 -0.019406 7 H -0.003785 0.002508 0.000347 0.005992 -0.005134 8 H 0.023261 -0.002605 -0.003693 0.003276 -0.002268 9 C 0.003470 -0.023647 0.003871 0.008859 -0.147083 10 H -0.034423 0.002320 0.001204 0.004605 0.074485 11 C 0.005548 -0.000062 -0.000426 -0.024090 0.014855 12 H 0.000479 -0.000106 0.000004 0.018802 0.009178 13 H 0.001140 -0.000052 -0.000043 -0.005521 -0.002749 14 H -0.000336 0.000090 -0.000025 -0.009069 -0.018289 15 C 0.105017 0.009509 -0.006190 -0.016415 -0.000167 16 H -0.003468 0.014850 -0.001504 -0.002870 0.002799 17 H 0.033594 -0.014388 0.000294 -0.028852 0.005892 18 H 0.007200 -0.001593 -0.000981 0.004789 -0.000372 19 O 8.937386 -0.182491 0.035086 0.003536 0.001550 20 O -0.182491 8.563382 0.159491 -0.000153 0.000454 21 H 0.035086 0.159491 0.633661 -0.000086 -0.000021 22 O 0.003536 -0.000153 -0.000086 8.598802 -0.324259 23 O 0.001550 0.000454 -0.000021 -0.324259 8.817126 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000649 -0.002750 0.000171 -0.000830 0.004692 -0.002001 2 C -0.002750 -0.020683 0.000346 0.004937 0.014410 -0.000842 3 H 0.000171 0.000346 0.000132 -0.000200 -0.000030 0.000144 4 H -0.000830 0.004937 -0.000200 0.001473 -0.007956 0.002664 5 C 0.004692 0.014410 -0.000030 -0.007956 0.017179 -0.025756 6 C -0.002001 -0.000842 0.000144 0.002664 -0.025756 0.057901 7 H -0.000342 -0.006289 -0.000697 0.000314 0.002608 -0.004747 8 H 0.000702 0.003256 0.000192 -0.000243 -0.002319 -0.000157 9 C -0.000242 0.006990 0.000090 -0.000076 0.003089 -0.036452 10 H -0.000023 -0.001778 -0.000091 -0.000072 -0.000191 -0.002651 11 C 0.000103 0.002086 0.000079 0.000023 -0.005027 0.007858 12 H 0.000031 0.000630 0.000046 0.000011 -0.000179 0.002686 13 H 0.000014 -0.000479 -0.000012 -0.000050 -0.001153 0.001344 14 H 0.000002 0.000338 0.000006 0.000027 0.000504 -0.001558 15 C 0.000444 0.001250 0.000037 -0.000920 0.000089 0.001115 16 H -0.000245 0.003735 0.000037 0.000665 -0.006928 0.000848 17 H 0.000072 0.000318 0.000012 -0.000127 0.000060 -0.000031 18 H -0.000023 -0.001536 -0.000052 -0.000198 0.002909 -0.000862 19 O -0.000001 -0.001457 -0.000042 -0.000133 0.001335 -0.000680 20 O -0.000395 -0.000114 -0.000013 0.000712 -0.002918 0.001851 21 H 0.000034 0.000216 0.000003 -0.000067 0.000170 -0.000307 22 O 0.000163 -0.002718 -0.000134 -0.000073 0.005731 0.005130 23 O -0.000065 -0.000418 0.000042 -0.000075 -0.004233 0.002923 7 8 9 10 11 12 1 H -0.000342 0.000702 -0.000242 -0.000023 0.000103 0.000031 2 C -0.006289 0.003256 0.006990 -0.001778 0.002086 0.000630 3 H -0.000697 0.000192 0.000090 -0.000091 0.000079 0.000046 4 H 0.000314 -0.000243 -0.000076 -0.000072 0.000023 0.000011 5 C 0.002608 -0.002319 0.003089 -0.000191 -0.005027 -0.000179 6 C -0.004747 -0.000157 -0.036452 -0.002651 0.007858 0.002686 7 H -0.002168 0.002781 0.000505 -0.003118 0.008552 0.001379 8 H 0.002781 -0.004169 -0.003229 0.000767 0.003135 -0.000371 9 C 0.000505 -0.003229 0.027976 -0.000266 -0.016042 0.003213 10 H -0.003118 0.000767 -0.000266 -0.006559 0.011585 0.001285 11 C 0.008552 0.003135 -0.016042 0.011585 0.012002 -0.005966 12 H 0.001379 -0.000371 0.003213 0.001285 -0.005966 -0.001472 13 H -0.000673 0.001002 -0.009823 -0.002449 0.009408 0.002034 14 H 0.000680 -0.000271 0.007490 0.003174 -0.006323 -0.001052 15 C 0.002420 -0.000467 -0.005534 0.002633 -0.000980 -0.000210 16 H 0.002382 -0.000002 -0.001851 0.000068 -0.000257 -0.000007 17 H -0.000266 0.000092 0.001580 -0.001042 0.000192 0.000044 18 H -0.000013 -0.000076 0.000505 0.000027 -0.000017 -0.000018 19 O -0.000269 0.000035 0.000386 -0.001033 0.001129 0.000113 20 O 0.000163 0.000045 0.001174 -0.000199 0.000230 0.000021 21 H 0.000008 -0.000017 -0.000106 0.000025 -0.000034 -0.000003 22 O -0.004295 -0.001458 0.023419 -0.003851 -0.016225 -0.000773 23 O 0.000020 0.000440 -0.004748 0.001297 0.002071 -0.001595 13 14 15 16 17 18 1 H 0.000014 0.000002 0.000444 -0.000245 0.000072 -0.000023 2 C -0.000479 0.000338 0.001250 0.003735 0.000318 -0.001536 3 H -0.000012 0.000006 0.000037 0.000037 0.000012 -0.000052 4 H -0.000050 0.000027 -0.000920 0.000665 -0.000127 -0.000198 5 C -0.001153 0.000504 0.000089 -0.006928 0.000060 0.002909 6 C 0.001344 -0.001558 0.001115 0.000848 -0.000031 -0.000862 7 H -0.000673 0.000680 0.002420 0.002382 -0.000266 -0.000013 8 H 0.001002 -0.000271 -0.000467 -0.000002 0.000092 -0.000076 9 C -0.009823 0.007490 -0.005534 -0.001851 0.001580 0.000505 10 H -0.002449 0.003174 0.002633 0.000068 -0.001042 0.000027 11 C 0.009408 -0.006323 -0.000980 -0.000257 0.000192 -0.000017 12 H 0.002034 -0.001052 -0.000210 -0.000007 0.000044 -0.000018 13 H -0.001229 0.001935 0.000370 -0.000097 -0.000092 0.000039 14 H 0.001935 -0.005206 -0.000411 0.000092 0.000091 -0.000032 15 C 0.000370 -0.000411 -0.000929 -0.003192 0.000210 0.000365 16 H -0.000097 0.000092 -0.003192 0.011876 -0.001890 -0.000869 17 H -0.000092 0.000091 0.000210 -0.001890 0.001083 0.000584 18 H 0.000039 -0.000032 0.000365 -0.000869 0.000584 0.000219 19 O 0.000005 0.000091 0.000686 -0.000104 0.000059 -0.000127 20 O -0.000072 0.000052 -0.000687 0.000673 -0.000035 -0.000184 21 H 0.000009 -0.000007 0.000065 -0.000024 0.000000 0.000006 22 O 0.002019 -0.004987 0.000061 -0.008000 -0.001454 -0.000415 23 O -0.000258 0.002373 0.003945 0.003607 0.000198 0.000164 19 20 21 22 23 1 H -0.000001 -0.000395 0.000034 0.000163 -0.000065 2 C -0.001457 -0.000114 0.000216 -0.002718 -0.000418 3 H -0.000042 -0.000013 0.000003 -0.000134 0.000042 4 H -0.000133 0.000712 -0.000067 -0.000073 -0.000075 5 C 0.001335 -0.002918 0.000170 0.005731 -0.004233 6 C -0.000680 0.001851 -0.000307 0.005130 0.002923 7 H -0.000269 0.000163 0.000008 -0.004295 0.000020 8 H 0.000035 0.000045 -0.000017 -0.001458 0.000440 9 C 0.000386 0.001174 -0.000106 0.023419 -0.004748 10 H -0.001033 -0.000199 0.000025 -0.003851 0.001297 11 C 0.001129 0.000230 -0.000034 -0.016225 0.002071 12 H 0.000113 0.000021 -0.000003 -0.000773 -0.001595 13 H 0.000005 -0.000072 0.000009 0.002019 -0.000258 14 H 0.000091 0.000052 -0.000007 -0.004987 0.002373 15 C 0.000686 -0.000687 0.000065 0.000061 0.003945 16 H -0.000104 0.000673 -0.000024 -0.008000 0.003607 17 H 0.000059 -0.000035 0.000000 -0.001454 0.000198 18 H -0.000127 -0.000184 0.000006 -0.000415 0.000164 19 O 0.001354 -0.001118 0.000273 -0.000153 -0.000245 20 O -0.001118 0.001820 -0.000352 -0.000786 0.000251 21 H 0.000273 -0.000352 0.000122 0.000029 0.000005 22 O -0.000153 -0.000786 0.000029 0.466288 -0.169281 23 O -0.000245 0.000251 0.000005 -0.169281 0.869755 Mulliken charges and spin densities: 1 2 1 H 0.211364 0.000158 2 C -1.644302 -0.000554 3 H 0.224560 0.000067 4 H 0.322013 -0.000195 5 C 2.260370 -0.003915 6 C -0.605712 0.008416 7 H 0.436304 -0.001064 8 H 0.360505 -0.000333 9 C 0.565046 -0.001951 10 H 0.298792 -0.002461 11 C -1.220774 0.007582 12 H 0.241520 -0.000153 13 H 0.255889 0.001792 14 H 0.284803 -0.002992 15 C -1.348967 0.000358 16 H 0.309369 0.000516 17 H 0.296308 -0.000343 18 H 0.211388 0.000394 19 O -0.599022 0.000102 20 O -0.356831 0.000117 21 H 0.152025 0.000048 22 O -0.239724 0.288238 23 O -0.414926 0.706173 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.886365 -0.000524 5 C 2.260370 -0.003915 6 C 0.191097 0.007020 9 C 0.863838 -0.004412 11 C -0.438561 0.006229 15 C -0.531902 0.000926 19 O -0.599022 0.000102 20 O -0.204805 0.000164 22 O -0.239724 0.288238 23 O -0.414926 0.706173 APT charges: 1 1 H -0.009825 2 C -0.035407 3 H 0.008611 4 H -0.001746 5 C 0.476876 6 C -0.002742 7 H 0.005736 8 H -0.004108 9 C 0.409826 10 H -0.004014 11 C -0.009196 12 H -0.000596 13 H 0.012965 14 H 0.008711 15 C -0.043176 16 H 0.014226 17 H 0.008932 18 H 0.009137 19 O -0.337422 20 O -0.311652 21 H 0.241424 22 O -0.329255 23 O -0.107306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.038366 5 C 0.476876 6 C -0.001114 9 C 0.405811 11 C 0.011885 15 C -0.010882 19 O -0.337422 20 O -0.070228 22 O -0.329255 23 O -0.107306 Electronic spatial extent (au): = 1765.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3719 Y= -2.6885 Z= 1.5543 Tot= 3.9077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1634 YY= -61.6354 ZZ= -62.4178 XY= 3.3936 XZ= 1.0488 YZ= 1.0764 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5755 YY= 0.1035 ZZ= -0.6789 XY= 3.3936 XZ= 1.0488 YZ= 1.0764 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.9546 YYY= -0.1162 ZZZ= -2.9329 XYY= 6.3990 XXY= -24.9953 XXZ= -7.3831 XZZ= -2.4977 YZZ= 0.0293 YYZ= -3.5707 XYZ= 3.6098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1350.1858 YYYY= -441.8908 ZZZZ= -337.4916 XXXY= -14.0280 XXXZ= -58.4630 YYYX= -12.3830 YYYZ= 1.7635 ZZZX= -15.7848 ZZZY= 6.0630 XXYY= -322.4476 XXZZ= -293.8069 YYZZ= -128.3955 XXYZ= 19.0845 YYXZ= -8.2178 ZZXY= -10.5196 N-N= 6.004966981745D+02 E-N=-2.458920733024D+03 KE= 5.340856193951D+02 Exact polarizability: 107.168 -1.950 91.832 1.970 -2.342 85.797 Approx polarizability: 103.641 -3.081 98.609 0.233 -2.817 97.928 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00578 -0.00206 -0.00193 2 C(13) -0.00002 -0.02784 -0.00993 -0.00928 3 H(1) 0.00000 0.00370 0.00132 0.00123 4 H(1) 0.00000 0.01329 0.00474 0.00443 5 C(13) -0.00031 -0.34369 -0.12264 -0.11464 6 C(13) 0.00019 0.21197 0.07564 0.07071 7 H(1) -0.00022 -0.97077 -0.34640 -0.32381 8 H(1) -0.00029 -1.30681 -0.46630 -0.43590 9 C(13) -0.01040 -11.69325 -4.17244 -3.90045 10 H(1) 0.00287 12.80731 4.56997 4.27206 11 C(13) 0.00620 6.97166 2.48766 2.32550 12 H(1) -0.00019 -0.85615 -0.30549 -0.28558 13 H(1) -0.00003 -0.15268 -0.05448 -0.05093 14 H(1) -0.00030 -1.34881 -0.48129 -0.44992 15 C(13) 0.00022 0.24269 0.08660 0.08095 16 H(1) 0.00014 0.60630 0.21634 0.20224 17 H(1) 0.00008 0.36655 0.13080 0.12227 18 H(1) 0.00020 0.88083 0.31430 0.29381 19 O(17) 0.00055 -0.33316 -0.11888 -0.11113 20 O(17) 0.00013 -0.07585 -0.02706 -0.02530 21 H(1) 0.00001 0.03354 0.01197 0.01119 22 O(17) 0.04064 -24.63316 -8.78973 -8.21674 23 O(17) 0.03956 -23.98308 -8.55776 -7.99990 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000977 -0.000336 -0.000641 2 Atom 0.001697 -0.000838 -0.000859 3 Atom 0.001295 -0.000948 -0.000347 4 Atom 0.001306 -0.000668 -0.000638 5 Atom 0.004435 -0.001953 -0.002483 6 Atom 0.003396 0.000296 -0.003692 7 Atom 0.001637 -0.001058 -0.000579 8 Atom 0.000763 0.001558 -0.002320 9 Atom -0.000677 0.009616 -0.008939 10 Atom 0.001928 -0.000195 -0.001734 11 Atom 0.000165 0.013315 -0.013480 12 Atom -0.004691 0.007935 -0.003244 13 Atom -0.002252 0.005283 -0.003031 14 Atom -0.005907 0.012260 -0.006353 15 Atom 0.006731 -0.003394 -0.003336 16 Atom 0.004908 -0.002820 -0.002088 17 Atom 0.009577 -0.004603 -0.004974 18 Atom 0.002950 -0.001351 -0.001599 19 Atom 0.002573 -0.000750 -0.001823 20 Atom 0.001820 -0.000967 -0.000853 21 Atom 0.001028 -0.000483 -0.000545 22 Atom 0.541950 0.048197 -0.590147 23 Atom 0.976864 0.079916 -1.056780 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000930 0.000546 -0.000292 2 Atom -0.000837 0.000814 -0.000273 3 Atom -0.000546 0.001329 -0.000327 4 Atom -0.000347 0.000434 -0.000082 5 Atom -0.002348 0.000744 -0.000232 6 Atom -0.006981 0.003542 -0.002399 7 Atom -0.004965 0.005584 -0.004560 8 Atom -0.003589 0.000755 -0.000820 9 Atom -0.011248 -0.000440 0.005654 10 Atom -0.011235 -0.008188 0.008711 11 Atom 0.014408 0.007637 0.008538 12 Atom 0.001844 -0.000990 -0.003837 13 Atom -0.001960 -0.000550 0.002623 14 Atom 0.003435 0.002753 0.004818 15 Atom 0.001663 0.000282 0.000085 16 Atom 0.002868 0.003790 0.001184 17 Atom 0.004209 -0.002675 -0.001279 18 Atom 0.001044 0.000198 0.000010 19 Atom -0.002448 -0.000679 -0.000041 20 Atom -0.000605 -0.000648 0.000273 21 Atom -0.000474 -0.000360 0.000097 22 Atom 1.063994 -0.615086 -0.439828 23 Atom 1.985968 -1.056193 -0.814958 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.439 -0.157 -0.146 0.2748 0.8235 0.4964 1 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 -0.4374 -0.3527 0.8272 Bcc 0.0016 0.868 0.310 0.290 0.8562 -0.4445 0.2633 Baa -0.0011 -0.151 -0.054 -0.050 -0.0198 0.6619 0.7493 2 C(13) Bbb -0.0011 -0.143 -0.051 -0.048 0.3884 0.6957 -0.6043 Bcc 0.0022 0.294 0.105 0.098 0.9213 -0.2791 0.2709 Baa -0.0011 -0.589 -0.210 -0.196 -0.2811 0.5963 0.7519 3 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 0.4358 0.7774 -0.4536 Bcc 0.0022 1.156 0.412 0.386 0.8550 -0.2002 0.4784 Baa -0.0007 -0.393 -0.140 -0.131 -0.0515 0.6476 0.7603 4 H(1) Bbb -0.0007 -0.385 -0.137 -0.128 0.2593 0.7438 -0.6160 Bcc 0.0015 0.778 0.278 0.260 0.9644 -0.1654 0.2062 Baa -0.0027 -0.365 -0.130 -0.122 0.3175 0.9455 -0.0717 5 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 -0.0721 0.0994 0.9924 Bcc 0.0053 0.709 0.253 0.236 0.9455 -0.3100 0.0998 Baa -0.0055 -0.740 -0.264 -0.247 0.6465 0.5649 -0.5128 6 C(13) Bbb -0.0048 -0.642 -0.229 -0.214 0.1395 0.5732 0.8075 Bcc 0.0103 1.382 0.493 0.461 0.7501 -0.5935 0.2917 Baa -0.0054 -2.904 -1.036 -0.969 -0.2285 0.5654 0.7925 7 H(1) Bbb -0.0048 -2.557 -0.913 -0.853 0.7195 0.6465 -0.2538 Bcc 0.0102 5.462 1.949 1.822 0.6558 -0.5122 0.5546 Baa -0.0025 -1.332 -0.475 -0.444 -0.3328 -0.1051 0.9371 8 H(1) Bbb -0.0024 -1.305 -0.466 -0.435 0.6739 0.6686 0.3144 Bcc 0.0049 2.637 0.941 0.880 -0.6596 0.7362 -0.1517 Baa -0.0117 -1.571 -0.561 -0.524 -0.4037 -0.4274 0.8089 9 C(13) Bbb -0.0061 -0.815 -0.291 -0.272 0.7565 0.3413 0.5579 Bcc 0.0178 2.386 0.851 0.796 -0.5145 0.8371 0.1856 Baa -0.0107 -5.725 -2.043 -1.910 0.5092 0.8017 -0.3129 10 H(1) Bbb -0.0083 -4.418 -1.576 -1.474 0.5859 -0.0567 0.8084 Bcc 0.0190 10.143 3.619 3.383 0.6304 -0.5950 -0.4987 Baa -0.0171 -2.296 -0.819 -0.766 -0.3231 -0.1107 0.9399 11 C(13) Bbb -0.0087 -1.171 -0.418 -0.391 0.7829 -0.5891 0.1998 Bcc 0.0258 3.467 1.237 1.157 0.5316 0.8004 0.2771 Baa -0.0052 -2.772 -0.989 -0.925 0.8786 0.0161 0.4773 12 H(1) Bbb -0.0042 -2.257 -0.805 -0.753 -0.4553 0.3299 0.8270 Bcc 0.0094 5.029 1.794 1.677 0.1441 0.9439 -0.2972 Baa -0.0038 -2.022 -0.722 -0.675 -0.0147 -0.2807 0.9597 13 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.9740 0.2131 0.0772 Bcc 0.0065 3.476 1.240 1.159 -0.2262 0.9359 0.2702 Baa -0.0090 -4.796 -1.711 -1.600 -0.6139 -0.0789 0.7854 14 H(1) Bbb -0.0052 -2.796 -0.998 -0.933 0.7647 -0.3062 0.5669 Bcc 0.0142 7.592 2.709 2.533 0.1958 0.9487 0.2483 Baa -0.0037 -0.492 -0.176 -0.164 -0.1536 0.9806 -0.1214 15 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 -0.0469 0.1154 0.9922 Bcc 0.0070 0.940 0.335 0.314 0.9870 0.1581 0.0283 Baa -0.0038 -2.035 -0.726 -0.679 -0.4673 0.6892 0.5537 16 H(1) Bbb -0.0037 -1.967 -0.702 -0.656 -0.1043 -0.6649 0.7396 Bcc 0.0075 4.001 1.428 1.335 0.8779 0.2878 0.3826 Baa -0.0062 -3.288 -1.173 -1.097 -0.1078 0.7881 0.6060 17 H(1) Bbb -0.0051 -2.719 -0.970 -0.907 0.3007 -0.5551 0.7755 Bcc 0.0113 6.006 2.143 2.004 0.9476 0.2658 -0.1771 Baa -0.0016 -0.872 -0.311 -0.291 -0.1703 0.5999 0.7817 18 H(1) Bbb -0.0016 -0.834 -0.298 -0.278 -0.1504 0.7682 -0.6223 Bcc 0.0032 1.706 0.609 0.569 0.9738 0.2236 0.0406 Baa -0.0023 0.168 0.060 0.056 0.4182 0.6654 0.6183 19 O(17) Bbb -0.0016 0.116 0.041 0.039 -0.2176 -0.5875 0.7794 Bcc 0.0039 -0.284 -0.101 -0.095 0.8819 -0.4605 -0.1009 Baa -0.0012 0.086 0.031 0.029 0.0377 0.8118 -0.5827 20 O(17) Bbb -0.0009 0.066 0.024 0.022 0.3056 0.5458 0.7802 Bcc 0.0021 -0.152 -0.054 -0.051 0.9514 -0.2075 -0.2275 Baa -0.0006 -0.335 -0.119 -0.112 0.3261 0.5615 0.7605 21 H(1) Bbb -0.0006 -0.328 -0.117 -0.109 0.0909 0.7822 -0.6164 Bcc 0.0012 0.663 0.236 0.221 0.9409 -0.2701 -0.2041 Baa -0.8650 62.589 22.333 20.877 0.5130 -0.1952 0.8359 22 O(17) Bbb -0.7778 56.284 20.084 18.774 -0.4267 0.7870 0.4457 Bcc 1.6428 -118.873 -42.417 -39.652 0.7448 0.5853 -0.3204 Baa -1.5240 110.274 39.348 36.783 0.6446 -0.5076 0.5717 23 O(17) Bbb -1.4787 106.997 38.179 35.690 -0.1799 0.6260 0.7588 Bcc 3.0027 -217.270 -77.527 -72.474 0.7431 0.5919 -0.3122 --------------------------------------------------------------------------------- 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 --- -8.6678 -1.5343 -0.0009 -0.0004 0.0009 8.7012 Low frequencies --- 52.3922 74.0345 86.4739 Diagonal vibrational polarizability: 17.4172001 22.3082440 46.6762770 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 -- 52.3688 74.0277 86.4726 Red. masses -- 5.0138 4.5869 4.6612 Frc consts -- 0.0081 0.0148 0.0205 IR Inten -- 1.2954 1.5641 0.9114 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.12 0.17 0.01 -0.15 -0.15 0.05 0.05 0.04 2 6 -0.04 0.12 0.05 0.08 -0.14 -0.04 0.06 0.05 0.00 3 1 -0.09 0.22 0.00 0.16 -0.21 0.01 0.14 0.10 0.01 4 1 -0.02 0.08 0.05 0.10 -0.18 -0.05 0.05 0.02 -0.09 5 6 0.01 0.02 -0.04 0.05 0.02 0.05 -0.01 0.01 0.06 6 6 0.00 0.04 -0.05 0.00 0.14 0.09 -0.01 0.06 0.15 7 1 0.00 0.04 -0.05 -0.03 0.29 0.06 -0.03 0.19 0.12 8 1 -0.02 0.04 -0.06 -0.06 0.12 0.24 -0.02 0.05 0.27 9 6 0.00 0.09 -0.04 0.04 0.08 0.00 0.05 0.02 0.05 10 1 0.00 0.24 0.01 0.11 0.06 0.01 0.14 0.15 0.12 11 6 0.07 0.04 -0.22 0.10 0.03 -0.04 0.16 -0.06 -0.21 12 1 0.07 -0.12 -0.27 0.05 0.04 -0.05 0.05 -0.21 -0.29 13 1 0.13 0.15 -0.34 0.18 0.05 0.01 0.32 0.04 -0.24 14 1 0.06 0.07 -0.19 0.12 -0.02 -0.10 0.21 -0.08 -0.31 15 6 0.01 0.02 -0.18 0.18 0.04 0.14 0.00 0.01 0.01 16 1 -0.02 0.10 -0.23 0.32 0.03 0.20 0.07 0.05 0.03 17 1 0.04 -0.06 -0.23 0.11 0.14 0.23 -0.05 -0.01 0.05 18 1 0.02 0.00 -0.20 0.21 -0.04 0.06 -0.01 0.00 -0.07 19 8 0.08 -0.09 0.03 -0.09 0.05 0.00 -0.11 -0.06 0.06 20 8 0.13 -0.16 0.04 -0.03 -0.07 -0.03 -0.19 -0.05 -0.11 21 1 0.11 -0.17 0.14 -0.11 -0.16 -0.09 -0.15 -0.01 -0.12 22 8 -0.06 -0.02 0.12 -0.03 0.08 -0.09 -0.13 -0.10 0.09 23 8 -0.19 -0.02 0.25 -0.26 -0.19 -0.05 0.19 0.12 -0.07 4 5 6 A A A Frequencies -- 125.0742 185.1408 223.7344 Red. masses -- 4.4353 3.0930 1.1593 Frc consts -- 0.0409 0.0625 0.0342 IR Inten -- 4.8480 0.4265 13.5559 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.01 -0.35 -0.31 -0.14 0.19 -0.24 0.00 0.28 2 6 0.01 -0.01 -0.13 -0.06 -0.12 0.04 0.02 0.02 -0.03 3 1 -0.03 -0.24 -0.06 0.01 0.09 -0.01 0.24 0.39 -0.10 4 1 -0.03 0.14 -0.04 0.05 -0.37 -0.01 0.10 -0.30 -0.30 5 6 -0.03 0.07 -0.06 0.04 -0.01 -0.03 -0.01 0.01 0.00 6 6 -0.01 0.04 -0.02 -0.02 0.08 -0.04 0.01 -0.01 0.00 7 1 0.02 0.06 -0.01 0.02 0.11 -0.04 0.01 -0.04 0.01 8 1 0.02 0.05 0.01 -0.06 0.07 -0.01 0.02 -0.01 -0.02 9 6 -0.05 -0.02 0.02 -0.08 0.03 0.02 0.01 -0.01 0.00 10 1 -0.12 0.02 0.02 -0.17 0.08 0.00 0.02 -0.01 0.00 11 6 0.02 -0.10 0.06 0.05 -0.09 0.10 0.00 0.00 -0.01 12 1 0.09 -0.13 0.07 0.21 -0.15 0.13 -0.02 0.01 -0.02 13 1 0.06 -0.06 0.03 0.09 -0.02 0.03 0.00 0.00 0.00 14 1 -0.02 -0.16 0.09 -0.07 -0.19 0.22 0.01 0.01 -0.03 15 6 -0.03 0.08 0.05 0.15 0.00 -0.06 -0.03 0.01 0.03 16 1 0.22 0.06 0.16 -0.04 0.01 -0.15 -0.32 -0.05 -0.07 17 1 -0.23 0.11 0.23 0.35 0.03 -0.21 0.20 0.02 -0.16 18 1 -0.06 0.06 -0.17 0.21 -0.05 0.16 0.00 0.06 0.34 19 8 -0.09 0.17 -0.11 0.10 -0.03 -0.01 -0.04 0.04 -0.01 20 8 0.21 -0.18 0.14 0.03 0.10 -0.02 0.02 -0.03 0.04 21 1 -0.05 -0.43 0.15 0.09 0.15 -0.09 -0.12 -0.20 -0.28 22 8 -0.13 -0.08 0.06 -0.20 -0.05 0.05 0.02 0.00 0.00 23 8 0.07 0.08 -0.03 -0.02 0.08 -0.05 0.01 -0.01 0.00 7 8 9 A A A Frequencies -- 245.7823 254.6351 257.9732 Red. masses -- 1.5788 1.1270 1.6672 Frc consts -- 0.0562 0.0431 0.0654 IR Inten -- 1.7087 15.2146 5.0252 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.01 0.07 -0.22 0.00 0.25 -0.12 -0.01 0.04 2 6 -0.07 0.02 0.06 -0.04 0.01 0.04 -0.09 -0.01 0.05 3 1 -0.13 0.02 0.04 0.05 0.25 -0.02 -0.18 -0.03 0.04 4 1 -0.04 0.00 0.12 0.03 -0.20 -0.08 -0.05 -0.02 0.16 5 6 -0.02 0.04 0.01 -0.01 0.01 0.01 -0.02 0.05 -0.01 6 6 0.00 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.02 -0.04 7 1 -0.04 -0.07 -0.05 -0.02 -0.04 -0.02 -0.04 0.01 -0.05 8 1 0.04 0.01 -0.10 0.02 0.00 -0.04 0.06 0.03 -0.03 9 6 0.01 -0.01 -0.05 -0.01 -0.02 -0.02 0.01 -0.04 -0.05 10 1 -0.02 -0.03 -0.06 -0.01 -0.03 -0.02 -0.01 -0.05 -0.06 11 6 0.05 -0.05 0.02 -0.02 -0.01 -0.01 0.02 -0.05 0.01 12 1 0.48 -0.38 0.05 -0.05 0.03 0.00 -0.29 0.31 0.03 13 1 -0.09 0.14 -0.42 -0.03 -0.04 0.03 0.17 -0.23 0.45 14 1 -0.19 0.05 0.47 -0.01 -0.01 -0.04 0.18 -0.24 -0.37 15 6 0.02 0.05 0.05 0.04 0.01 -0.01 0.06 0.06 0.02 16 1 0.00 0.03 0.04 0.48 0.10 0.15 -0.05 0.05 -0.03 17 1 0.06 0.09 0.03 -0.28 0.02 0.28 0.20 0.12 -0.07 18 1 0.05 0.02 0.10 0.01 -0.08 -0.44 0.12 0.02 0.17 19 8 -0.05 0.02 0.01 0.00 0.01 0.01 -0.04 0.04 -0.01 20 8 -0.04 -0.06 -0.06 0.00 0.02 0.00 -0.02 -0.05 -0.07 21 1 -0.02 -0.03 0.11 -0.09 -0.10 -0.32 0.02 0.03 0.23 22 8 0.07 0.01 -0.03 0.02 -0.02 -0.01 0.05 -0.04 -0.01 23 8 0.01 0.01 0.02 0.01 0.00 0.02 0.02 0.02 0.07 10 11 12 A A A Frequencies -- 277.4582 294.7914 309.5651 Red. masses -- 1.3739 1.9936 2.6621 Frc consts -- 0.0623 0.1021 0.1503 IR Inten -- 67.2256 12.2840 1.5072 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.02 -0.19 0.25 0.11 -0.02 -0.02 -0.02 0.05 2 6 -0.04 -0.03 0.01 0.04 0.09 0.07 0.00 -0.02 0.01 3 1 -0.20 -0.28 0.06 -0.12 -0.06 0.08 0.02 0.03 0.00 4 1 -0.09 0.15 0.19 -0.03 0.30 0.18 0.01 -0.05 -0.03 5 6 -0.01 -0.01 0.00 0.05 0.01 0.02 0.01 -0.04 0.00 6 6 -0.01 0.02 0.02 0.03 -0.04 -0.07 0.00 0.00 -0.06 7 1 -0.04 0.11 0.00 0.05 -0.21 -0.03 -0.01 -0.03 -0.06 8 1 -0.02 0.02 0.11 0.06 -0.02 -0.23 -0.06 -0.01 -0.10 9 6 0.02 -0.01 -0.01 -0.03 0.01 0.00 0.02 0.09 -0.06 10 1 0.03 -0.03 -0.01 -0.07 0.05 0.00 -0.01 0.07 -0.07 11 6 0.04 -0.03 0.00 -0.07 0.04 0.01 0.19 -0.05 0.07 12 1 0.06 -0.04 0.00 -0.11 0.10 0.01 0.21 0.09 0.13 13 1 0.06 -0.01 0.00 -0.12 -0.01 0.05 0.38 -0.07 0.28 14 1 0.02 -0.06 0.01 -0.04 0.08 -0.02 0.14 -0.35 -0.02 15 6 0.02 0.00 -0.08 0.03 0.01 0.11 -0.18 -0.07 0.07 16 1 -0.08 0.06 -0.15 -0.04 -0.08 0.11 -0.11 -0.20 0.16 17 1 0.11 -0.04 -0.17 0.09 0.08 0.08 -0.35 -0.12 0.20 18 1 0.04 -0.03 -0.01 0.04 0.05 0.23 -0.29 0.09 -0.03 19 8 -0.03 0.00 0.00 0.05 -0.01 0.03 0.04 -0.06 0.01 20 8 -0.01 0.05 0.08 0.03 -0.06 -0.11 0.01 -0.03 -0.03 21 1 -0.23 -0.25 -0.71 -0.12 -0.25 -0.60 -0.01 -0.06 -0.19 22 8 0.05 0.01 -0.01 -0.10 -0.03 0.02 -0.01 0.09 -0.05 23 8 0.01 0.01 0.03 -0.02 -0.01 -0.04 -0.07 0.11 0.02 13 14 15 A A A Frequencies -- 343.2290 383.0866 418.9402 Red. masses -- 3.6000 2.0363 2.6450 Frc consts -- 0.2499 0.1761 0.2735 IR Inten -- 2.2356 2.0665 1.5375 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.13 -0.10 -0.09 -0.03 0.04 -0.14 -0.18 -0.30 2 6 0.17 0.11 -0.09 -0.04 -0.03 0.03 0.07 -0.14 -0.02 3 1 0.32 0.10 -0.05 -0.08 -0.01 0.01 0.30 -0.31 0.11 4 1 0.04 0.25 -0.31 0.01 -0.08 0.08 0.13 -0.30 -0.08 5 6 0.00 -0.02 0.03 0.03 0.00 -0.03 0.03 0.12 0.10 6 6 -0.07 0.02 -0.02 -0.02 0.11 0.10 0.03 0.04 -0.05 7 1 -0.19 0.17 -0.08 -0.05 0.58 0.00 -0.07 -0.11 -0.04 8 1 -0.07 0.01 0.15 -0.11 0.06 0.57 0.13 0.07 -0.16 9 6 -0.07 -0.09 -0.14 0.00 -0.07 -0.01 0.03 -0.01 -0.08 10 1 -0.08 -0.16 -0.17 0.03 -0.11 -0.01 0.00 0.00 -0.09 11 6 -0.08 -0.13 -0.02 -0.08 -0.02 -0.03 -0.03 0.04 0.01 12 1 0.01 -0.07 0.03 -0.07 -0.06 -0.04 0.02 0.14 0.06 13 1 -0.11 -0.15 0.00 -0.18 -0.02 -0.11 -0.18 -0.04 0.02 14 1 -0.13 -0.17 0.04 -0.07 0.11 0.03 -0.05 0.12 0.09 15 6 0.11 0.00 0.06 -0.08 -0.01 0.06 -0.09 0.12 -0.07 16 1 0.12 -0.02 0.07 -0.13 -0.13 0.09 -0.15 0.24 -0.15 17 1 0.17 0.11 0.05 -0.13 -0.02 0.09 -0.13 -0.13 -0.12 18 1 0.16 -0.07 0.13 -0.14 0.12 0.09 -0.16 0.21 -0.18 19 8 0.01 -0.08 0.08 0.09 0.00 -0.03 0.04 0.02 0.16 20 8 -0.04 0.02 0.09 0.08 0.00 -0.11 -0.02 -0.04 -0.02 21 1 0.01 0.07 0.05 0.07 -0.02 -0.13 -0.02 -0.04 -0.06 22 8 0.01 -0.04 -0.12 0.03 -0.04 -0.03 -0.03 -0.09 -0.02 23 8 -0.07 0.16 0.10 0.01 0.02 0.04 0.00 0.00 0.02 16 17 18 A A A Frequencies -- 448.4547 464.9592 583.8863 Red. masses -- 3.2343 3.5789 3.1924 Frc consts -- 0.3832 0.4559 0.6412 IR Inten -- 6.0683 9.2884 10.7020 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 0.04 0.20 0.01 0.36 -0.19 -0.03 0.02 2 6 -0.05 0.04 -0.05 0.12 -0.01 0.18 -0.05 -0.01 -0.01 3 1 -0.12 0.10 -0.09 0.00 0.11 0.10 -0.25 -0.01 -0.07 4 1 -0.06 0.07 -0.03 0.11 0.05 0.22 0.07 -0.12 0.23 5 6 -0.02 -0.03 -0.08 0.09 -0.09 0.09 0.07 0.04 -0.10 6 6 0.00 0.08 -0.07 0.03 -0.04 0.03 0.19 -0.04 0.08 7 1 -0.11 0.31 -0.14 -0.07 0.07 -0.02 0.32 -0.19 0.14 8 1 -0.07 0.05 0.17 -0.05 -0.06 0.13 0.30 -0.01 -0.09 9 6 0.12 0.07 -0.16 0.07 -0.01 -0.09 0.13 -0.12 0.08 10 1 0.06 0.18 -0.14 0.08 -0.01 -0.08 0.24 -0.21 0.08 11 6 0.06 0.17 0.07 0.01 0.05 0.03 0.01 0.01 0.00 12 1 0.24 0.43 0.20 0.09 0.17 0.09 -0.12 -0.01 -0.04 13 1 -0.19 0.00 0.14 -0.16 -0.05 0.04 -0.21 -0.05 -0.09 14 1 -0.02 0.23 0.24 -0.03 0.12 0.13 0.10 0.30 0.01 15 6 0.01 -0.02 0.05 0.00 -0.16 -0.08 0.00 0.07 0.00 16 1 0.05 -0.17 0.13 -0.07 0.06 -0.21 -0.01 -0.13 0.08 17 1 -0.02 0.14 0.13 0.03 -0.44 -0.20 -0.07 0.15 0.09 18 1 0.01 0.00 0.12 -0.03 -0.13 -0.20 -0.05 0.20 0.07 19 8 -0.04 -0.10 -0.03 -0.12 0.19 -0.08 -0.03 -0.08 -0.05 20 8 -0.06 0.01 0.10 0.00 0.00 -0.03 -0.05 0.00 0.08 21 1 -0.02 0.04 0.03 -0.06 -0.04 0.19 -0.02 0.03 0.01 22 8 -0.04 -0.17 0.03 -0.07 -0.07 -0.06 -0.08 -0.02 -0.10 23 8 0.06 -0.08 0.01 -0.05 0.08 0.02 -0.11 0.14 0.02 19 20 21 A A A Frequencies -- 605.4451 770.5261 805.4272 Red. masses -- 3.2505 4.0221 2.7732 Frc consts -- 0.7020 1.4070 1.0600 IR Inten -- 0.9933 4.6601 4.2932 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 0.21 0.16 -0.06 0.22 0.02 0.01 -0.02 2 6 0.12 -0.03 0.10 0.16 -0.06 0.15 -0.01 0.01 0.00 3 1 -0.09 0.02 0.02 0.10 -0.05 0.13 0.02 0.00 0.01 4 1 0.21 -0.08 0.32 0.19 -0.07 0.23 -0.03 0.04 -0.03 5 6 0.17 0.01 -0.09 -0.03 -0.02 0.01 0.00 0.03 0.03 6 6 0.09 0.15 -0.15 -0.15 -0.10 0.10 -0.07 0.20 0.07 7 1 0.13 0.22 -0.15 -0.24 -0.22 0.10 0.09 -0.42 0.22 8 1 0.06 0.14 -0.06 -0.19 -0.11 -0.02 0.00 0.25 -0.59 9 6 -0.10 0.02 0.00 -0.04 0.04 -0.03 -0.08 0.09 0.10 10 1 -0.32 0.04 -0.06 0.11 0.06 0.02 0.06 -0.18 0.05 11 6 -0.09 -0.08 -0.03 0.01 0.03 0.00 0.01 0.04 0.03 12 1 -0.17 -0.18 -0.09 0.16 0.09 0.06 -0.11 -0.13 -0.06 13 1 0.04 -0.01 -0.05 0.09 0.03 0.07 0.14 0.18 -0.07 14 1 -0.06 -0.14 -0.12 -0.09 -0.15 0.06 0.07 0.06 -0.06 15 6 -0.02 0.01 -0.01 -0.04 0.27 -0.02 0.02 -0.09 0.01 16 1 -0.10 -0.23 0.05 -0.03 0.26 0.00 -0.04 -0.17 0.01 17 1 -0.17 -0.12 0.08 -0.05 0.35 0.01 -0.04 -0.19 0.03 18 1 -0.18 0.33 0.00 -0.04 0.28 0.01 -0.05 0.04 0.01 19 8 -0.07 -0.04 -0.03 -0.03 -0.15 -0.21 -0.01 -0.03 -0.04 20 8 -0.10 -0.01 0.10 0.05 0.03 0.00 0.03 0.01 -0.01 21 1 -0.07 0.02 0.08 0.08 0.06 -0.04 0.02 0.01 -0.01 22 8 0.04 0.05 0.06 0.01 -0.03 -0.02 0.06 -0.16 -0.13 23 8 0.05 -0.06 -0.02 0.01 -0.01 0.01 0.02 0.00 0.05 22 23 24 A A A Frequencies -- 886.2099 896.9661 946.5827 Red. masses -- 2.8449 1.7366 1.4600 Frc consts -- 1.3164 0.8232 0.7708 IR Inten -- 3.8619 0.0874 0.1257 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.01 -0.11 -0.20 0.01 -0.04 -0.24 0.00 -0.28 2 6 -0.03 0.01 0.06 -0.01 0.03 -0.08 0.06 0.06 0.09 3 1 0.26 -0.07 0.17 -0.25 0.02 -0.14 0.29 -0.24 0.26 4 1 -0.12 0.05 -0.21 0.12 -0.08 0.20 0.19 -0.23 0.08 5 6 -0.08 0.05 0.12 0.08 0.03 -0.02 -0.06 0.06 -0.05 6 6 0.03 0.16 0.00 -0.03 -0.02 0.14 0.01 -0.01 0.01 7 1 -0.12 -0.20 0.03 -0.04 -0.25 0.18 0.05 0.02 0.01 8 1 0.26 0.22 -0.25 0.02 0.00 -0.12 0.04 -0.01 0.03 9 6 0.12 -0.06 -0.06 0.00 0.07 -0.07 -0.01 0.00 0.00 10 1 0.08 0.09 -0.02 0.22 0.21 0.04 0.02 0.02 0.01 11 6 -0.01 -0.12 -0.04 -0.07 -0.06 -0.07 0.00 0.01 -0.01 12 1 -0.05 0.14 0.03 0.27 0.21 0.12 0.05 0.02 0.01 13 1 -0.43 -0.36 0.01 -0.12 -0.21 0.15 0.03 0.01 0.02 14 1 0.01 0.16 0.08 -0.31 -0.34 0.15 -0.04 -0.05 0.01 15 6 0.00 -0.06 0.04 0.04 -0.04 -0.02 -0.04 -0.08 -0.08 16 1 -0.03 0.07 -0.03 -0.03 -0.21 0.02 0.16 -0.37 0.12 17 1 0.02 -0.17 -0.02 -0.06 -0.10 0.05 0.01 0.44 0.06 18 1 0.01 -0.11 -0.03 -0.06 0.17 0.02 0.11 -0.27 0.20 19 8 -0.03 -0.09 -0.13 0.00 0.02 0.03 -0.01 0.01 0.00 20 8 0.04 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.06 0.04 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.02 22 8 -0.03 0.11 0.09 0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.8518 992.4854 1016.8765 Red. masses -- 2.0162 1.7713 1.3706 Frc consts -- 1.1013 1.0280 0.8350 IR Inten -- 9.4280 5.1271 1.1200 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.07 0.41 -0.04 0.28 0.18 0.01 -0.09 2 6 -0.04 0.00 0.02 0.01 -0.10 0.04 -0.08 -0.02 0.07 3 1 0.11 -0.03 0.07 0.07 0.12 -0.02 0.34 -0.02 0.18 4 1 -0.10 0.02 -0.13 -0.18 0.19 -0.17 -0.27 0.11 -0.39 5 6 -0.03 -0.01 0.06 -0.05 -0.09 -0.09 0.01 0.01 0.00 6 6 0.20 -0.01 0.02 0.00 0.06 0.00 0.01 -0.04 0.01 7 1 0.38 0.17 0.04 0.30 -0.01 0.09 0.02 0.01 0.01 8 1 0.20 -0.02 0.16 -0.12 0.05 -0.17 0.13 -0.02 0.09 9 6 -0.05 0.11 -0.01 0.03 0.05 0.04 -0.01 -0.03 -0.01 10 1 -0.02 0.15 0.00 0.24 0.10 0.12 0.04 -0.02 0.01 11 6 -0.10 0.01 -0.03 -0.01 -0.07 -0.04 -0.01 0.05 -0.01 12 1 0.15 -0.03 0.03 0.04 0.15 0.05 0.12 0.02 0.02 13 1 0.19 0.09 0.09 -0.26 -0.25 0.05 0.14 0.09 0.05 14 1 -0.28 -0.41 0.02 -0.07 0.02 0.11 -0.08 -0.14 0.00 15 6 -0.05 0.01 0.06 -0.05 0.05 -0.05 0.09 0.01 -0.05 16 1 0.03 0.37 -0.06 0.08 -0.04 0.04 -0.09 -0.37 0.03 17 1 0.12 -0.04 -0.10 0.01 0.37 0.01 -0.16 -0.12 0.12 18 1 0.08 -0.29 -0.08 0.05 -0.10 0.07 -0.13 0.47 0.04 19 8 0.00 -0.03 -0.05 0.04 0.07 0.06 0.02 0.03 -0.03 20 8 -0.01 0.00 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 21 1 0.03 0.03 -0.02 -0.04 -0.03 0.01 0.00 0.01 0.00 22 8 0.02 -0.05 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1023.5906 1078.8125 1113.2046 Red. masses -- 7.4856 1.8149 2.0750 Frc consts -- 4.6209 1.2445 1.5150 IR Inten -- 3.4307 9.4762 2.2994 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.02 -0.19 -0.21 0.04 -0.30 0.03 0.00 0.03 2 6 0.02 0.07 -0.01 -0.04 0.08 0.02 -0.03 -0.02 -0.02 3 1 0.00 -0.12 0.05 0.18 -0.13 0.16 -0.06 0.04 -0.05 4 1 0.18 -0.15 0.17 0.01 -0.10 -0.11 -0.07 0.05 -0.06 5 6 0.01 0.03 0.04 0.05 -0.03 0.01 0.02 -0.04 0.06 6 6 -0.09 0.01 0.02 -0.01 -0.07 -0.06 0.05 -0.02 0.06 7 1 -0.20 -0.08 0.01 0.11 0.17 -0.07 -0.30 -0.10 -0.01 8 1 -0.20 -0.01 -0.05 -0.41 -0.16 0.08 -0.06 -0.03 -0.01 9 6 0.01 0.00 0.02 0.00 0.15 0.08 0.14 0.14 -0.10 10 1 0.09 -0.02 0.04 0.02 0.20 0.11 -0.10 0.06 -0.21 11 6 0.02 -0.02 0.00 0.03 -0.11 0.00 -0.09 -0.07 0.11 12 1 -0.04 0.03 0.00 -0.18 0.08 0.00 -0.44 -0.50 -0.13 13 1 -0.09 -0.07 -0.01 -0.35 -0.28 -0.04 0.07 0.17 -0.16 14 1 0.05 0.10 0.02 0.09 0.24 0.08 0.11 -0.02 -0.20 15 6 -0.03 -0.02 0.06 0.04 0.03 0.02 -0.01 0.02 -0.07 16 1 0.00 0.29 -0.06 -0.06 0.03 -0.03 0.07 -0.20 0.06 17 1 0.10 -0.13 -0.08 -0.03 -0.16 0.01 -0.05 0.28 0.06 18 1 0.05 -0.21 -0.08 -0.06 0.20 -0.06 0.01 0.05 0.13 19 8 0.39 0.17 -0.24 -0.03 -0.02 -0.01 0.01 0.02 -0.01 20 8 -0.33 -0.20 0.15 0.01 0.01 0.00 -0.01 -0.01 0.00 21 1 0.04 0.11 -0.20 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.03 -0.04 -0.04 -0.02 -0.01 0.01 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1149.5596 1201.0943 1227.6689 Red. masses -- 1.7303 2.2343 2.6975 Frc consts -- 1.3472 1.8991 2.3954 IR Inten -- 20.5748 29.2920 18.4963 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.01 -0.10 0.09 -0.03 0.28 -0.19 0.01 -0.17 2 6 0.01 0.03 0.02 0.05 -0.06 -0.05 -0.05 0.03 -0.04 3 1 0.08 -0.06 0.07 -0.21 0.11 -0.18 -0.16 0.02 -0.08 4 1 0.04 -0.06 -0.01 0.03 0.11 0.17 -0.11 0.05 -0.17 5 6 0.02 -0.01 -0.05 -0.10 0.14 0.12 0.19 -0.13 0.21 6 6 -0.07 0.03 -0.09 0.00 -0.04 -0.12 0.04 0.07 -0.06 7 1 0.03 0.08 -0.08 -0.39 0.16 -0.25 -0.20 -0.07 -0.08 8 1 -0.29 -0.01 -0.12 0.26 0.00 0.23 -0.36 -0.01 -0.07 9 6 0.16 -0.03 0.05 0.04 0.05 0.15 -0.03 -0.09 0.08 10 1 0.63 -0.20 0.13 0.21 0.20 0.25 -0.04 -0.13 0.07 11 6 -0.11 0.02 0.02 -0.03 -0.02 -0.03 0.00 0.04 -0.06 12 1 0.06 -0.23 -0.01 0.04 0.03 0.01 0.22 0.16 0.05 13 1 0.23 0.15 0.06 -0.01 -0.07 0.08 0.07 -0.02 0.11 14 1 -0.17 -0.34 -0.07 -0.11 -0.08 0.08 -0.11 -0.08 0.06 15 6 0.00 0.00 0.04 0.03 -0.04 -0.05 -0.08 0.04 -0.09 16 1 -0.04 0.14 -0.04 -0.01 -0.29 0.04 0.22 -0.07 0.09 17 1 0.04 -0.13 -0.04 -0.10 0.01 0.08 -0.02 0.49 0.02 18 1 -0.01 -0.01 -0.09 0.01 0.05 0.10 0.06 -0.09 0.25 19 8 -0.02 -0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 -0.03 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.02 0.04 0.03 -0.04 0.05 0.04 0.00 22 8 -0.03 0.01 0.02 0.03 -0.05 -0.02 0.00 0.01 -0.01 23 8 0.00 0.00 0.01 -0.04 0.03 -0.02 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1272.6856 1280.4238 1316.4474 Red. masses -- 2.0435 7.8501 1.9928 Frc consts -- 1.9502 7.5829 2.0348 IR Inten -- 18.2483 14.8661 12.2415 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.08 -0.19 0.01 -0.03 0.13 -0.03 0.05 2 6 0.06 0.03 -0.05 0.03 0.05 -0.02 -0.03 -0.06 -0.01 3 1 -0.18 -0.09 -0.06 -0.10 -0.11 0.00 0.03 0.18 -0.07 4 1 0.15 -0.04 0.21 0.12 -0.08 0.10 -0.14 0.17 -0.04 5 6 -0.16 -0.09 0.14 -0.09 -0.13 0.06 0.11 0.19 0.05 6 6 0.02 0.01 -0.04 0.00 0.06 0.00 -0.05 -0.07 -0.01 7 1 0.67 0.17 0.10 0.41 0.05 0.11 0.43 0.13 0.08 8 1 -0.09 -0.01 -0.02 -0.07 0.05 -0.10 -0.19 -0.09 0.04 9 6 -0.02 0.00 -0.05 -0.03 -0.02 -0.09 -0.08 0.04 -0.08 10 1 0.18 -0.20 -0.05 0.16 -0.33 -0.13 0.49 -0.35 -0.04 11 6 0.01 0.00 0.01 0.00 0.01 0.02 0.03 -0.02 0.04 12 1 -0.01 0.00 0.00 0.00 0.02 0.01 -0.11 0.02 0.00 13 1 -0.02 0.02 -0.04 0.07 0.09 -0.06 -0.06 0.03 -0.13 14 1 0.04 0.01 -0.03 0.05 0.05 -0.03 0.10 0.08 -0.03 15 6 0.07 0.03 -0.05 0.04 0.03 -0.02 -0.04 -0.03 -0.01 16 1 -0.10 -0.16 -0.03 -0.08 -0.02 -0.05 0.14 -0.09 0.08 17 1 -0.17 0.01 0.14 -0.11 0.03 0.10 0.05 0.00 -0.07 18 1 -0.05 0.28 0.08 -0.03 0.18 0.05 0.07 -0.21 0.08 19 8 0.02 0.01 -0.01 0.01 0.02 0.00 -0.02 -0.03 -0.03 20 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 21 1 -0.01 -0.01 0.00 -0.04 -0.03 0.02 0.13 0.11 -0.08 22 8 -0.06 0.05 -0.03 0.29 -0.19 0.33 0.00 0.01 0.04 23 8 0.06 -0.04 0.05 -0.27 0.19 -0.29 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 1342.5211 1372.4220 1402.3258 Red. masses -- 1.2900 1.2453 1.1583 Frc consts -- 1.3699 1.3820 1.3421 IR Inten -- 0.8890 10.7223 47.0782 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.01 -0.09 -0.01 -0.01 0.00 0.06 0.01 0.10 2 6 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 3 1 -0.05 -0.04 0.01 0.00 0.05 -0.03 0.13 -0.03 0.03 4 1 0.01 -0.06 -0.07 -0.02 0.06 0.02 0.01 0.01 0.11 5 6 0.05 -0.09 0.01 0.01 0.04 0.02 0.01 0.02 0.02 6 6 -0.05 0.01 -0.03 -0.04 0.01 0.00 0.03 0.01 0.00 7 1 -0.04 0.00 -0.03 0.33 0.02 0.10 -0.05 -0.06 -0.01 8 1 0.63 0.13 0.13 -0.25 -0.03 -0.08 -0.17 -0.04 0.03 9 6 -0.08 0.00 -0.03 0.04 -0.10 -0.03 -0.03 -0.02 -0.02 10 1 0.52 0.29 0.24 -0.16 0.79 0.19 0.13 0.10 0.07 11 6 0.01 -0.02 0.05 -0.04 0.00 0.04 0.00 -0.01 0.01 12 1 -0.11 -0.02 0.01 0.08 -0.07 0.05 0.00 0.05 0.03 13 1 0.02 0.08 -0.10 0.12 0.11 -0.02 0.05 0.06 -0.05 14 1 0.11 0.12 -0.04 0.11 0.07 -0.13 0.04 0.05 -0.03 15 6 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 16 1 0.04 0.14 -0.03 0.00 -0.03 0.00 0.00 -0.08 0.04 17 1 0.05 0.16 0.00 -0.01 0.00 0.01 -0.01 -0.09 -0.02 18 1 -0.05 0.07 -0.01 0.01 -0.02 0.01 0.05 -0.08 0.01 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.05 -0.03 -0.02 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.02 21 1 -0.02 -0.01 0.02 0.11 0.08 -0.06 -0.66 -0.50 0.38 22 8 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 23 8 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1407.9899 1415.7809 1419.4193 Red. masses -- 1.3099 1.2749 1.5040 Frc consts -- 1.5300 1.5056 1.7853 IR Inten -- 26.6922 9.7991 17.8175 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.10 0.34 -0.06 -0.02 -0.08 -0.05 -0.01 -0.03 2 6 -0.09 0.04 -0.09 0.02 -0.01 0.02 0.02 0.00 0.02 3 1 0.44 -0.23 0.17 -0.10 0.04 -0.03 -0.10 -0.02 -0.01 4 1 0.18 -0.21 0.40 -0.03 0.03 -0.10 -0.01 -0.01 -0.10 5 6 0.03 -0.04 0.02 -0.02 0.00 -0.02 -0.05 -0.03 -0.03 6 6 -0.02 0.00 -0.01 0.03 0.00 0.00 0.13 0.03 0.01 7 1 0.02 -0.01 0.00 -0.11 -0.05 -0.02 -0.33 -0.14 -0.07 8 1 0.11 0.03 0.02 -0.06 -0.02 0.03 -0.33 -0.06 0.01 9 6 0.01 0.01 0.01 0.00 0.03 0.00 -0.10 -0.04 -0.03 10 1 -0.01 -0.01 -0.01 0.05 -0.12 -0.03 0.37 0.15 0.17 11 6 -0.02 -0.02 -0.01 -0.09 -0.11 -0.01 0.04 0.02 0.03 12 1 0.05 0.05 0.04 0.25 0.41 0.24 -0.14 -0.02 -0.04 13 1 0.09 0.03 0.01 0.50 0.25 -0.09 -0.13 0.02 -0.11 14 1 0.02 0.09 0.00 0.14 0.51 -0.02 0.01 -0.12 -0.02 15 6 -0.02 0.06 -0.01 0.01 0.01 0.00 0.01 0.08 0.01 16 1 0.04 -0.20 0.12 -0.04 -0.04 0.00 -0.17 -0.34 0.09 17 1 0.00 -0.17 -0.09 -0.01 -0.04 0.00 -0.06 -0.27 -0.05 18 1 0.10 -0.16 0.01 0.02 -0.03 -0.03 0.15 -0.27 -0.15 19 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 21 1 0.19 0.14 -0.11 0.06 0.05 -0.04 0.21 0.16 -0.12 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1431.0489 1464.1008 1481.0857 Red. masses -- 1.3347 1.0818 1.0546 Frc consts -- 1.6105 1.3662 1.3630 IR Inten -- 9.3100 5.3873 1.6567 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.03 -0.18 0.08 0.00 -0.12 -0.20 0.00 0.34 2 6 0.04 0.00 0.04 -0.01 -0.01 0.00 0.03 0.01 -0.01 3 1 -0.24 0.06 -0.07 0.06 0.14 -0.04 -0.08 -0.36 0.10 4 1 -0.05 0.03 -0.21 0.04 -0.04 0.11 -0.08 0.12 -0.18 5 6 0.03 -0.03 0.01 0.00 0.01 0.00 -0.02 0.01 -0.01 6 6 -0.09 -0.01 -0.02 -0.01 0.05 -0.06 0.01 0.01 -0.01 7 1 0.24 -0.02 0.07 0.14 -0.63 0.13 0.02 -0.19 0.03 8 1 0.31 0.06 0.12 -0.09 -0.03 0.65 -0.09 -0.02 0.18 9 6 0.05 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.19 -0.02 -0.07 -0.03 -0.02 -0.03 0.00 0.02 0.00 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.07 -0.02 -0.07 0.00 -0.02 -0.04 0.04 0.00 13 1 0.00 -0.05 0.08 0.01 0.00 0.00 0.00 0.03 -0.05 14 1 -0.02 0.00 0.02 -0.04 -0.02 0.06 -0.02 -0.03 0.01 15 6 -0.03 0.11 0.00 0.01 -0.02 0.01 -0.04 -0.02 0.01 16 1 0.03 -0.42 0.23 -0.13 0.03 -0.08 0.44 -0.01 0.21 17 1 0.02 -0.37 -0.19 -0.03 0.12 0.08 0.31 -0.11 -0.31 18 1 0.19 -0.34 -0.06 -0.01 -0.02 -0.08 -0.17 0.29 0.04 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 -0.07 0.07 0.02 0.02 -0.01 0.02 0.02 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1495.0756 1498.5246 1503.5687 Red. masses -- 1.0568 1.0562 1.0710 Frc consts -- 1.3917 1.3975 1.4266 IR Inten -- 2.3887 2.1650 9.0436 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.01 0.08 0.36 0.04 -0.17 -0.05 -0.05 -0.39 2 6 0.01 0.00 -0.01 -0.01 0.02 0.03 -0.01 -0.04 0.01 3 1 0.05 -0.06 0.03 -0.21 0.08 -0.06 0.27 0.49 -0.10 4 1 -0.05 0.11 0.01 0.14 -0.37 -0.11 0.02 0.15 0.40 5 6 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.04 -0.04 0.01 6 6 0.02 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 7 1 -0.03 -0.03 0.00 -0.02 -0.06 0.00 -0.05 0.04 -0.03 8 1 -0.04 -0.02 0.03 -0.07 -0.02 0.05 0.00 0.01 -0.06 9 6 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 10 1 0.10 -0.02 0.01 0.06 0.02 0.02 0.03 0.00 0.01 11 6 -0.03 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.28 -0.50 -0.09 0.13 -0.15 -0.01 0.01 0.00 0.00 13 1 0.07 -0.28 0.55 -0.02 -0.08 0.13 -0.01 0.00 0.00 14 1 0.11 0.39 -0.02 0.07 0.09 -0.08 0.01 0.00 -0.01 15 6 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.01 0.01 16 1 -0.08 -0.06 -0.01 0.34 0.20 0.05 0.27 -0.10 0.17 17 1 0.07 0.09 -0.02 -0.15 -0.30 0.00 0.26 -0.07 -0.25 18 1 -0.03 0.00 -0.16 0.05 0.09 0.49 -0.13 0.21 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1506.9037 1521.0661 3051.9970 Red. masses -- 1.0474 1.0589 1.0361 Frc consts -- 1.4014 1.4434 5.6863 IR Inten -- 7.9682 5.1915 14.5983 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.02 -0.41 -0.06 0.08 -0.07 0.65 -0.02 2 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.03 -0.02 0.03 3 1 0.00 0.02 -0.01 0.27 0.01 0.06 0.15 -0.18 -0.48 4 1 0.00 0.00 0.01 -0.16 0.44 0.16 -0.44 -0.22 0.13 5 6 0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 7 1 0.03 0.05 0.00 -0.04 -0.08 0.00 -0.02 0.02 0.09 8 1 -0.04 0.00 -0.07 0.06 0.01 0.07 0.02 -0.08 -0.01 9 6 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.04 0.10 0.02 0.02 0.00 0.01 0.00 0.00 -0.01 11 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.51 0.00 -0.18 0.03 -0.02 0.01 0.00 0.00 0.00 13 1 0.37 0.04 0.22 -0.03 -0.01 0.00 0.00 0.00 0.00 14 1 -0.30 0.17 0.60 0.02 0.00 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 16 1 0.05 0.03 0.01 0.08 0.22 -0.07 -0.03 0.02 0.06 17 1 -0.04 -0.06 0.01 -0.32 -0.25 0.16 -0.03 0.01 -0.04 18 1 0.02 0.00 0.09 0.15 -0.11 0.44 0.04 0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3055.2851 3064.9613 3069.2444 Red. masses -- 1.0364 1.0579 1.0386 Frc consts -- 5.7000 5.8554 5.7643 IR Inten -- 10.1246 20.1434 5.3799 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.01 -0.05 0.00 0.01 -0.09 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.02 0.02 0.05 4 1 -0.01 -0.01 0.00 0.05 0.02 -0.01 0.06 0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.04 -0.05 0.00 0.01 -0.02 7 1 0.02 -0.02 -0.08 -0.17 0.14 0.65 -0.06 0.04 0.21 8 1 -0.02 0.09 0.01 0.13 -0.61 -0.05 0.04 -0.20 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 0.01 -0.02 0.02 0.02 -0.06 0.01 0.01 -0.02 11 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.18 -0.19 0.63 -0.03 -0.03 0.09 -0.01 -0.01 0.02 13 1 0.23 -0.42 -0.26 0.02 -0.04 -0.03 0.01 -0.01 -0.01 14 1 -0.38 0.14 -0.25 -0.05 0.02 -0.03 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 16 1 0.00 0.00 0.01 0.08 -0.07 -0.19 -0.23 0.20 0.53 17 1 0.00 0.00 -0.01 0.11 -0.04 0.13 -0.33 0.12 -0.39 18 1 0.01 0.00 0.00 -0.15 -0.07 0.03 0.44 0.21 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3108.7689 3115.3172 3129.9446 Red. masses -- 1.0963 1.0941 1.1022 Frc consts -- 6.2425 6.2560 6.3620 IR Inten -- 4.8544 0.6716 20.3692 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.06 0.00 0.01 -0.06 0.00 -0.08 0.69 -0.04 2 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.08 -0.04 3 1 0.02 -0.02 -0.07 0.02 -0.03 -0.07 -0.18 0.21 0.61 4 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.18 0.07 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.06 -0.04 0.02 -0.04 -0.03 0.00 -0.01 -0.01 7 1 -0.13 0.09 0.48 -0.10 0.07 0.40 -0.02 0.01 0.08 8 1 -0.12 0.60 0.03 -0.08 0.38 0.02 -0.02 0.09 0.01 9 6 -0.01 -0.01 0.04 0.02 0.02 -0.06 0.00 0.00 0.00 10 1 0.16 0.16 -0.52 -0.20 -0.20 0.66 0.00 0.00 0.00 11 6 0.00 0.00 -0.02 -0.01 0.01 0.03 0.00 0.00 0.00 12 1 -0.02 -0.03 0.09 0.07 0.07 -0.24 0.01 0.01 -0.03 13 1 -0.04 0.07 0.04 0.11 -0.20 -0.11 0.02 -0.03 -0.02 14 1 0.09 -0.03 0.05 -0.09 0.04 -0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.02 -0.04 17 1 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.04 0.01 -0.04 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3137.0120 3137.3321 3147.1302 Red. masses -- 1.1014 1.1008 1.1018 Frc consts -- 6.3860 6.3840 6.4298 IR Inten -- 5.9492 22.4089 19.1399 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.20 0.00 -0.02 0.13 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 -0.04 -0.02 0.03 0.01 0.00 -0.01 3 1 0.08 -0.12 -0.32 0.08 -0.11 -0.29 -0.04 0.05 0.13 4 1 0.55 0.27 -0.15 0.45 0.22 -0.12 -0.12 -0.06 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.03 0.02 -0.02 -0.08 -0.01 0.01 0.04 8 1 -0.01 0.04 0.00 0.01 -0.06 0.00 -0.01 0.03 0.00 9 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 10 1 -0.07 -0.07 0.22 0.09 0.09 -0.28 -0.01 -0.01 0.05 11 6 0.02 -0.02 -0.05 -0.02 0.02 0.06 0.00 0.00 0.00 12 1 -0.11 -0.12 0.37 0.12 0.14 -0.42 -0.01 -0.01 0.02 13 1 -0.18 0.34 0.19 0.20 -0.39 -0.23 -0.02 0.04 0.02 14 1 0.08 -0.03 0.03 -0.08 0.03 -0.04 -0.02 0.01 -0.01 15 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.09 16 1 -0.03 0.03 0.07 -0.05 0.04 0.11 -0.28 0.25 0.63 17 1 0.01 0.00 0.01 0.05 -0.02 0.05 0.34 -0.13 0.38 18 1 -0.08 -0.04 0.01 -0.09 -0.04 0.01 -0.32 -0.16 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3150.2497 3155.3394 3836.4778 Red. masses -- 1.1026 1.1029 1.0685 Frc consts -- 6.4471 6.4697 9.2660 IR Inten -- 9.0262 17.7888 38.9879 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.06 0.03 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.03 0.08 -0.01 -0.01 0.02 0.00 0.00 0.00 11 6 -0.07 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.06 0.23 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.17 -0.34 -0.22 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.69 -0.24 0.43 0.02 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.09 -0.01 -0.02 0.00 0.00 0.00 16 1 -0.01 0.01 0.02 0.01 -0.02 -0.06 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.39 -0.16 0.48 0.00 0.00 0.00 18 1 -0.03 -0.01 0.01 0.66 0.34 -0.14 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.67 -0.73 0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 854.825902402.575152518.64986 X 0.99921 0.03267 0.02272 Y -0.03285 0.99943 0.00782 Z -0.02245 -0.00856 0.99971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10132 0.03605 0.03439 Rotational constants (GHZ): 2.11124 0.75117 0.71655 Zero-point vibrational energy 508396.9 (Joules/Mol) 121.50978 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.35 106.51 124.41 179.95 266.38 (Kelvin) 321.90 353.63 366.36 371.17 399.20 424.14 445.39 493.83 551.18 602.76 645.23 668.97 840.08 871.10 1108.61 1158.83 1275.06 1290.53 1361.92 1385.33 1427.96 1463.06 1472.72 1552.17 1601.65 1653.96 1728.10 1766.34 1831.11 1842.24 1894.07 1931.59 1974.61 2017.63 2025.78 2036.99 2042.23 2058.96 2106.51 2130.95 2151.08 2156.04 2163.30 2168.10 2188.47 4391.14 4395.87 4409.79 4415.95 4472.82 4482.24 4503.29 4513.45 4513.92 4528.01 4532.50 4539.82 5519.83 Zero-point correction= 0.193638 (Hartree/Particle) Thermal correction to Energy= 0.205900 Thermal correction to Enthalpy= 0.206844 Thermal correction to Gibbs Free Energy= 0.155102 Sum of electronic and zero-point Energies= -536.991255 Sum of electronic and thermal Energies= -536.978994 Sum of electronic and thermal Enthalpies= -536.978050 Sum of electronic and thermal Free Energies= -537.029792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.204 44.350 108.901 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.027 Vibrational 127.427 38.388 36.589 Vibration 1 0.596 1.977 4.726 Vibration 2 0.599 1.966 4.043 Vibration 3 0.601 1.959 3.738 Vibration 4 0.610 1.928 3.020 Vibration 5 0.631 1.860 2.276 Vibration 6 0.649 1.805 1.929 Vibration 7 0.660 1.770 1.761 Vibration 8 0.665 1.755 1.698 Vibration 9 0.667 1.749 1.675 Vibration 10 0.678 1.715 1.549 Vibration 11 0.689 1.683 1.446 Vibration 12 0.699 1.655 1.365 Vibration 13 0.722 1.589 1.197 Vibration 14 0.752 1.506 1.027 Vibration 15 0.782 1.429 0.896 Vibration 16 0.807 1.364 0.800 Vibration 17 0.822 1.328 0.752 Vibration 18 0.941 1.066 0.478 Vibration 19 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.455363D-71 -71.341642 -164.270201 Total V=0 0.531547D+18 17.725542 40.814569 Vib (Bot) 0.390868D-85 -85.407970 -196.659118 Vib (Bot) 1 0.394652D+01 0.596214 1.372833 Vib (Bot) 2 0.278446D+01 0.444741 1.024053 Vib (Bot) 3 0.237912D+01 0.376417 0.866732 Vib (Bot) 4 0.163193D+01 0.212702 0.489764 Vib (Bot) 5 0.108290D+01 0.034590 0.079647 Vib (Bot) 6 0.882707D+00 -0.054184 -0.124762 Vib (Bot) 7 0.795659D+00 -0.099273 -0.228584 Vib (Bot) 8 0.764780D+00 -0.116464 -0.268167 Vib (Bot) 9 0.753663D+00 -0.122823 -0.282810 Vib (Bot) 10 0.693865D+00 -0.158725 -0.365477 Vib (Bot) 11 0.647002D+00 -0.189095 -0.435406 Vib (Bot) 12 0.610988D+00 -0.213967 -0.492678 Vib (Bot) 13 0.539887D+00 -0.267697 -0.616395 Vib (Bot) 14 0.470950D+00 -0.327026 -0.753004 Vib (Bot) 15 0.419467D+00 -0.377302 -0.868771 Vib (Bot) 16 0.382875D+00 -0.416943 -0.960046 Vib (Bot) 17 0.364309D+00 -0.438530 -1.009754 Vib (Bot) 18 0.259963D+00 -0.585089 -1.347217 Vib (Bot) 19 0.245246D+00 -0.610398 -1.405494 Vib (V=0) 0.456262D+04 3.659214 8.425652 Vib (V=0) 1 0.447806D+01 0.651090 1.499191 Vib (V=0) 2 0.332899D+01 0.522313 1.202670 Vib (V=0) 3 0.293109D+01 0.467030 1.075376 Vib (V=0) 4 0.220681D+01 0.343765 0.791548 Vib (V=0) 5 0.169276D+01 0.228596 0.526362 Vib (V=0) 6 0.151448D+01 0.180264 0.415073 Vib (V=0) 7 0.143972D+01 0.158278 0.364449 Vib (V=0) 8 0.141372D+01 0.150364 0.346226 Vib (V=0) 9 0.140444D+01 0.147502 0.339637 Vib (V=0) 10 0.135525D+01 0.132019 0.303985 Vib (V=0) 11 0.131769D+01 0.119812 0.275878 Vib (V=0) 12 0.128950D+01 0.110421 0.254253 Vib (V=0) 13 0.123585D+01 0.091966 0.211761 Vib (V=0) 14 0.118687D+01 0.074404 0.171321 Vib (V=0) 15 0.115265D+01 0.061698 0.142064 Vib (V=0) 16 0.112976D+01 0.052985 0.122002 Vib (V=0) 17 0.111864D+01 0.048692 0.112118 Vib (V=0) 18 0.106354D+01 0.026755 0.061606 Vib (V=0) 19 0.105691D+01 0.024037 0.055347 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.814156D+06 5.910708 13.609907 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000119 0.000010014 0.000002177 2 6 0.000015764 -0.000001277 0.000000696 3 1 0.000001099 -0.000002193 -0.000007884 4 1 -0.000006962 -0.000008869 0.000001091 5 6 0.000008411 0.000013340 0.000031485 6 6 -0.000003927 0.000007825 -0.000013125 7 1 0.000002035 -0.000003971 -0.000001954 8 1 -0.000012223 0.000009388 -0.000004718 9 6 -0.000035334 0.000036215 0.000004487 10 1 0.000007328 -0.000005441 -0.000002676 11 6 -0.000007553 -0.000011223 -0.000000120 12 1 0.000001390 0.000001865 -0.000004509 13 1 -0.000005507 0.000008436 0.000006647 14 1 0.000005311 -0.000006217 0.000004434 15 6 0.000005872 0.000011083 -0.000010606 16 1 0.000003236 0.000001063 -0.000010027 17 1 0.000008747 -0.000000985 0.000008256 18 1 -0.000006558 0.000002398 0.000000225 19 8 -0.000000292 -0.000012917 -0.000014406 20 8 0.000015242 -0.000023702 0.000010650 21 1 -0.000028205 0.000024068 0.000001993 22 8 -0.000012139 -0.000011078 -0.000029156 23 8 0.000044385 -0.000037820 0.000027038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044385 RMS 0.000014206 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062670 RMS 0.000011560 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 --- 0.00187 0.00261 0.00297 0.00300 0.00446 Eigenvalues --- 0.00503 0.00823 0.01291 0.03426 0.03657 Eigenvalues --- 0.03732 0.04086 0.04399 0.04431 0.04494 Eigenvalues --- 0.04509 0.04527 0.04653 0.05552 0.06531 Eigenvalues --- 0.06960 0.07674 0.07790 0.11006 0.12150 Eigenvalues --- 0.12491 0.12566 0.13104 0.13232 0.13850 Eigenvalues --- 0.14263 0.14460 0.14884 0.17574 0.17805 Eigenvalues --- 0.18350 0.18971 0.18996 0.22758 0.24468 Eigenvalues --- 0.25961 0.27749 0.28297 0.30589 0.31151 Eigenvalues --- 0.32055 0.33698 0.33727 0.33994 0.34056 Eigenvalues --- 0.34169 0.34241 0.34406 0.34592 0.34659 Eigenvalues --- 0.34736 0.34770 0.35026 0.35087 0.35477 Eigenvalues --- 0.43896 0.52768 0.53737 Angle between quadratic step and forces= 76.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023910 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06111 -0.00001 0.00000 -0.00003 -0.00003 2.06108 R2 2.05961 -0.00001 0.00000 -0.00002 -0.00002 2.05959 R3 2.05824 -0.00001 0.00000 -0.00003 -0.00003 2.05821 R4 2.87971 0.00001 0.00000 0.00000 0.00000 2.87972 R5 2.89539 0.00002 0.00000 0.00002 0.00002 2.89541 R6 2.87736 0.00001 0.00000 0.00002 0.00002 2.87738 R7 2.72250 0.00000 0.00000 0.00007 0.00007 2.72258 R8 2.06347 0.00000 0.00000 -0.00001 -0.00001 2.06346 R9 2.06182 -0.00001 0.00000 -0.00003 -0.00003 2.06180 R10 2.87233 -0.00001 0.00000 -0.00001 -0.00001 2.87232 R11 2.05730 0.00000 0.00000 0.00001 0.00001 2.05731 R12 2.86018 0.00001 0.00000 0.00005 0.00005 2.86023 R13 2.76732 -0.00005 0.00000 -0.00024 -0.00024 2.76708 R14 2.06116 -0.00001 0.00000 -0.00002 -0.00002 2.06114 R15 2.05881 -0.00001 0.00000 -0.00003 -0.00003 2.05877 R16 2.05647 -0.00001 0.00000 -0.00002 -0.00002 2.05645 R17 2.05882 -0.00001 0.00000 -0.00002 -0.00002 2.05880 R18 2.05644 -0.00001 0.00000 -0.00003 -0.00003 2.05640 R19 2.05553 0.00000 0.00000 -0.00002 -0.00002 2.05552 R20 2.68846 -0.00001 0.00000 -0.00003 -0.00003 2.68843 R21 1.81778 -0.00004 0.00000 -0.00007 -0.00007 1.81772 R22 2.45459 -0.00006 0.00000 -0.00009 -0.00009 2.45450 A1 1.89333 0.00000 0.00000 -0.00001 -0.00001 1.89332 A2 1.90267 0.00000 0.00000 -0.00002 -0.00002 1.90266 A3 1.93295 0.00000 0.00000 0.00002 0.00002 1.93297 A4 1.88120 0.00000 0.00000 0.00002 0.00002 1.88122 A5 1.92367 0.00000 0.00000 -0.00001 -0.00001 1.92366 A6 1.92885 0.00000 0.00000 0.00000 0.00000 1.92885 A7 1.91385 0.00000 0.00000 0.00003 0.00003 1.91388 A8 1.93965 0.00000 0.00000 0.00004 0.00004 1.93969 A9 1.92296 0.00000 0.00000 -0.00005 -0.00005 1.92292 A10 1.97606 0.00001 0.00000 0.00011 0.00011 1.97617 A11 1.77303 -0.00001 0.00000 -0.00011 -0.00011 1.77292 A12 1.93175 0.00000 0.00000 -0.00004 -0.00004 1.93171 A13 1.89756 -0.00001 0.00000 0.00004 0.00004 1.89760 A14 1.88062 0.00000 0.00000 -0.00005 -0.00005 1.88057 A15 2.03173 0.00003 0.00000 0.00015 0.00015 2.03188 A16 1.86246 0.00000 0.00000 -0.00003 -0.00003 1.86243 A17 1.89329 -0.00001 0.00000 0.00003 0.00003 1.89332 A18 1.89125 -0.00002 0.00000 -0.00016 -0.00016 1.89109 A19 1.94798 0.00000 0.00000 -0.00006 -0.00006 1.94792 A20 1.97746 0.00000 0.00000 -0.00008 -0.00008 1.97738 A21 1.84885 -0.00001 0.00000 0.00001 0.00001 1.84886 A22 1.93405 0.00000 0.00000 0.00002 0.00002 1.93407 A23 1.85172 0.00001 0.00000 0.00012 0.00012 1.85184 A24 1.89664 0.00000 0.00000 0.00002 0.00002 1.89666 A25 1.93344 0.00000 0.00000 -0.00002 -0.00002 1.93343 A26 1.91103 0.00000 0.00000 0.00001 0.00001 1.91104 A27 1.92390 0.00001 0.00000 0.00003 0.00003 1.92393 A28 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A29 1.90348 0.00000 0.00000 -0.00001 -0.00001 1.90348 A30 1.89537 0.00000 0.00000 -0.00002 -0.00002 1.89535 A31 1.91965 0.00000 0.00000 0.00002 0.00002 1.91967 A32 1.94203 0.00000 0.00000 -0.00001 -0.00001 1.94201 A33 1.92305 0.00001 0.00000 0.00005 0.00005 1.92310 A34 1.89001 0.00000 0.00000 -0.00002 -0.00002 1.88999 A35 1.89795 0.00000 0.00000 -0.00002 -0.00002 1.89792 A36 1.89016 0.00000 0.00000 -0.00002 -0.00002 1.89014 A37 1.92040 -0.00003 0.00000 -0.00005 -0.00005 1.92036 A38 1.76969 -0.00001 0.00000 -0.00001 -0.00001 1.76968 A39 1.95805 -0.00004 0.00000 -0.00006 -0.00006 1.95799 D1 0.94601 -0.00001 0.00000 -0.00050 -0.00050 0.94551 D2 -3.13914 0.00000 0.00000 -0.00030 -0.00030 -3.13944 D3 -0.99143 0.00000 0.00000 -0.00036 -0.00036 -0.99179 D4 -1.14924 -0.00001 0.00000 -0.00049 -0.00049 -1.14974 D5 1.04879 0.00001 0.00000 -0.00030 -0.00030 1.04849 D6 -3.08669 0.00000 0.00000 -0.00035 -0.00035 -3.08704 D7 3.05639 -0.00001 0.00000 -0.00051 -0.00051 3.05588 D8 -1.02876 0.00000 0.00000 -0.00031 -0.00031 -1.02908 D9 1.11894 0.00000 0.00000 -0.00037 -0.00037 1.11857 D10 0.94595 0.00000 0.00000 -0.00022 -0.00022 0.94572 D11 -1.06634 0.00000 0.00000 -0.00018 -0.00018 -1.06652 D12 3.08949 0.00001 0.00000 -0.00004 -0.00004 3.08945 D13 -1.23115 0.00000 0.00000 -0.00038 -0.00038 -1.23153 D14 3.03975 0.00000 0.00000 -0.00034 -0.00034 3.03941 D15 0.91239 0.00000 0.00000 -0.00020 -0.00020 0.91220 D16 2.98030 0.00000 0.00000 -0.00032 -0.00032 2.97998 D17 0.96801 0.00000 0.00000 -0.00028 -0.00028 0.96773 D18 -1.15935 0.00000 0.00000 -0.00013 -0.00013 -1.15948 D19 -1.15687 0.00000 0.00000 -0.00027 -0.00027 -1.15715 D20 3.03199 0.00000 0.00000 -0.00026 -0.00026 3.03173 D21 0.93523 0.00000 0.00000 -0.00025 -0.00025 0.93497 D22 1.00618 0.00000 0.00000 -0.00012 -0.00012 1.00607 D23 -1.08814 0.00000 0.00000 -0.00010 -0.00010 -1.08824 D24 3.09828 0.00000 0.00000 -0.00010 -0.00010 3.09819 D25 2.98366 0.00000 0.00000 -0.00021 -0.00021 2.98345 D26 0.88934 0.00000 0.00000 -0.00020 -0.00020 0.88915 D27 -1.20742 0.00000 0.00000 -0.00020 -0.00020 -1.20762 D28 -1.16946 0.00000 0.00000 -0.00013 -0.00013 -1.16959 D29 3.08603 0.00000 0.00000 -0.00009 -0.00009 3.08594 D30 0.98286 -0.00001 0.00000 -0.00014 -0.00014 0.98272 D31 0.50398 0.00000 0.00000 0.00030 0.00030 0.50428 D32 2.70179 0.00000 0.00000 0.00021 0.00021 2.70200 D33 -1.50379 0.00000 0.00000 0.00019 0.00019 -1.50360 D34 2.64975 0.00001 0.00000 0.00049 0.00049 2.65024 D35 -1.43562 0.00001 0.00000 0.00039 0.00039 -1.43523 D36 0.64198 0.00000 0.00000 0.00037 0.00037 0.64236 D37 -1.61776 0.00000 0.00000 0.00038 0.00038 -1.61738 D38 0.58005 0.00000 0.00000 0.00029 0.00029 0.58034 D39 2.65765 -0.00001 0.00000 0.00027 0.00027 2.65792 D40 0.92119 0.00000 0.00000 0.00002 0.00002 0.92121 D41 -1.16952 0.00000 0.00000 0.00003 0.00003 -1.16949 D42 3.02963 0.00000 0.00000 0.00002 0.00002 3.02965 D43 3.12641 0.00000 0.00000 -0.00011 -0.00011 3.12630 D44 1.03570 0.00000 0.00000 -0.00011 -0.00011 1.03559 D45 -1.04834 0.00000 0.00000 -0.00011 -0.00011 -1.04845 D46 -1.12870 0.00000 0.00000 0.00005 0.00005 -1.12865 D47 3.06378 0.00001 0.00000 0.00005 0.00005 3.06383 D48 0.97974 0.00001 0.00000 0.00005 0.00005 0.97979 D49 2.85140 0.00000 0.00000 -0.00023 -0.00023 2.85117 D50 0.77880 0.00000 0.00000 -0.00022 -0.00022 0.77858 D51 -1.30163 0.00000 0.00000 -0.00031 -0.00031 -1.30194 D52 1.88758 0.00000 0.00000 -0.00030 -0.00030 1.88728 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.951368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5226 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4407 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(6,9) 1.52 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0887 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5135 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4644 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.0907 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0877 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4227 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9619 -DE/DX = 0.0 ! ! R22 R(22,23) 1.2989 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.4798 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0152 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7501 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.7849 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.218 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5148 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6556 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.1336 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.1776 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.2201 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.5872 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.681 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7223 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7513 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.4097 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7111 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.4775 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3609 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.6109 -DE/DX = 0.0 ! ! A20 A(6,9,11) 113.3004 -DE/DX = 0.0 ! ! A21 A(6,9,22) 105.9313 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.8129 -DE/DX = 0.0 ! ! A23 A(10,9,22) 106.0958 -DE/DX = 0.0 ! ! A24 A(11,9,22) 108.6695 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.7782 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.4939 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2315 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6318 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.0616 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.5965 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9876 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.2699 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1828 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2897 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7443 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2983 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.031 -DE/DX = 0.0 ! ! A38 A(19,20,21) 101.3958 -DE/DX = 0.0 ! ! A39 A(9,22,23) 112.1882 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.2025 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.8594 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -56.8049 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.8467 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.0914 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -176.8542 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.1182 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.9437 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 64.1107 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 54.1988 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.0967 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.0148 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -70.5397 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 174.1648 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.2763 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 170.7583 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.4629 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -66.4257 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.284 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.7202 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.5846 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.65 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.3457 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.5186 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 170.9513 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 50.9555 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.1801 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -67.0053 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 176.8167 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 56.3135 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 28.8761 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 154.8014 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) -86.1605 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 151.8195 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -82.2551 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) 36.7829 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -92.6911 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 33.2343 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) 152.2723 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 52.7804 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -67.0084 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 173.585 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 179.13 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 59.3411 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -60.0655 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -64.6697 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 175.5415 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 56.1348 -DE/DX = 0.0 ! ! D49 D(6,9,22,23) 163.373 -DE/DX = 0.0 ! ! D50 D(10,9,22,23) 44.6217 -DE/DX = 0.0 ! ! D51 D(11,9,22,23) -74.5779 -DE/DX = 0.0 ! ! 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IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 4 days 20 hours 32 minutes 23.0 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 01:35:15 2017.