Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496764/Gau-74466.inp" -scrdir="/scratch/9496764/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 74480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r092-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M092 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.13983 -1.78288 1.29494 6 -2.36464 -1.42445 0.28234 1 -2.05039 -2.20353 -0.42034 1 -3.44769 -1.29434 0.19454 6 -1.64633 -0.09747 -0.00244 6 -0.12304 -0.27602 0.20175 1 0.23275 -1.07469 -0.45961 1 0.03947 -0.63909 1.22696 6 0.70661 0.9955 -0.01456 1 0.27205 1.81592 0.5705 1 0.67535 1.30853 -1.06442 6 2.16599 0.86732 0.40418 1 2.7014 1.81277 0.27517 1 2.28784 0.50074 1.42665 6 -1.99353 0.40856 -1.40569 1 -1.58741 -0.26128 -2.17064 1 -1.59292 1.41204 -1.57145 1 -3.07962 0.45898 -1.52673 8 -2.14306 0.9211 0.89493 1 -2.11776 0.57731 1.79855 8 2.88781 -0.06322 -0.46732 8 2.92231 -1.29177 0.02645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 estimate D2E/DX2 ! ! R2 R(2,3) 1.0952 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5356 estimate D2E/DX2 ! ! R5 R(5,6) 1.5472 estimate D2E/DX2 ! ! R6 R(5,15) 1.5316 estimate D2E/DX2 ! ! R7 R(5,19) 1.4455 estimate D2E/DX2 ! ! R8 R(6,7) 1.0963 estimate D2E/DX2 ! ! R9 R(6,8) 1.0997 estimate D2E/DX2 ! ! R10 R(6,9) 1.5336 estimate D2E/DX2 ! ! R11 R(9,10) 1.0974 estimate D2E/DX2 ! ! R12 R(9,11) 1.096 estimate D2E/DX2 ! ! R13 R(9,12) 1.5237 estimate D2E/DX2 ! ! R14 R(12,13) 1.0942 estimate D2E/DX2 ! ! R15 R(12,14) 1.093 estimate D2E/DX2 ! ! R16 R(12,21) 1.4651 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0931 estimate D2E/DX2 ! ! R19 R(15,18) 1.094 estimate D2E/DX2 ! ! R20 R(19,20) 0.9671 estimate D2E/DX2 ! ! R21 R(21,22) 1.3245 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.511 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.396 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9489 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4857 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1934 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2018 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6541 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4502 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.4538 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.4714 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.737 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.956 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.9035 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.8562 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.7286 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.898 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0819 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.983 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.2949 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.8847 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.1831 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6117 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.1976 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.337 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3211 estimate D2E/DX2 ! ! A26 A(9,12,14) 113.0839 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.2136 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.2154 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.7451 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.769 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7262 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.0478 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9778 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6476 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.6115 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7431 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.6971 estimate D2E/DX2 ! ! A38 A(12,21,22) 112.3467 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.8149 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.6893 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.6131 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.7891 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.7068 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.783 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.8773 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.6269 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.4493 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.795 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.6936 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.3362 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.5185 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.9929 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 58.3504 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.0507 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.5621 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -58.0805 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.5128 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.6951 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.5294 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.3547 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.4373 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.397 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.6137 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.8216 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.3441 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 49.9262 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -70.4512 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 168.474 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 50.611 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -66.6329 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 170.6518 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 173.8509 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 56.607 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -66.1083 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -70.4151 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 172.341 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 49.6257 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -177.2676 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -52.547 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 67.5756 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -56.0587 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 68.6619 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -171.2155 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 58.6404 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -176.639 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -56.5163 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -94.5139 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 145.7197 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 29.2807 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.139834 -1.782875 1.294943 2 6 0 -2.364641 -1.424449 0.282338 3 1 0 -2.050389 -2.203528 -0.420339 4 1 0 -3.447687 -1.294341 0.194541 5 6 0 -1.646331 -0.097469 -0.002444 6 6 0 -0.123043 -0.276020 0.201746 7 1 0 0.232751 -1.074690 -0.459611 8 1 0 0.039471 -0.639090 1.226956 9 6 0 0.706611 0.995498 -0.014561 10 1 0 0.272046 1.815915 0.570495 11 1 0 0.675351 1.308525 -1.064425 12 6 0 2.165988 0.867323 0.404179 13 1 0 2.701396 1.812771 0.275170 14 1 0 2.287838 0.500740 1.426651 15 6 0 -1.993528 0.408556 -1.405694 16 1 0 -1.587412 -0.261284 -2.170643 17 1 0 -1.592916 1.412044 -1.571446 18 1 0 -3.079617 0.458979 -1.526729 19 8 0 -2.143063 0.921098 0.894934 20 1 0 -2.117765 0.577313 1.798551 21 8 0 2.887805 -0.063219 -0.467322 22 8 0 2.922313 -1.291768 0.026451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097441 0.000000 3 H 1.768373 1.095205 0.000000 4 H 1.777647 1.094361 1.776834 0.000000 5 C 2.183427 1.535560 2.184807 2.171679 0.000000 6 C 2.744656 2.519950 2.795879 3.477109 1.547249 7 H 3.034657 2.723833 2.547262 3.744567 2.166774 8 H 2.462161 2.699786 3.086837 3.695336 2.155622 9 C 4.187649 3.921337 4.242578 4.748187 2.594429 10 H 4.392412 4.187495 4.746723 4.863275 2.769380 11 H 4.800900 4.304006 4.492107 5.035807 2.914589 12 C 5.133918 5.078746 5.280889 6.019143 3.953472 13 H 6.116054 6.012019 6.260499 6.889983 4.756976 14 H 4.983626 5.163465 5.435499 6.134872 4.228221 15 C 3.480979 2.519342 2.792336 2.752306 1.531574 16 H 3.825009 2.823854 2.655226 3.181497 2.175177 17 H 4.326987 3.475308 3.821870 3.726044 2.177900 18 H 3.724370 2.707622 3.061430 2.484427 2.165038 19 O 2.733402 2.434330 3.391433 2.664726 1.445513 20 H 2.413420 2.523272 3.558242 2.800827 1.980193 21 O 5.598209 5.477511 5.382276 6.487849 4.558034 22 O 5.241716 5.294805 5.075302 6.372218 4.722255 6 7 8 9 10 6 C 0.000000 7 H 1.096292 0.000000 8 H 1.099675 1.752602 0.000000 9 C 1.533582 2.169860 2.158314 0.000000 10 H 2.160616 3.068918 2.551878 1.097370 0.000000 11 H 2.179772 2.498281 3.073756 1.095982 1.758711 12 C 2.566686 2.873143 2.732822 1.523664 2.124736 13 H 3.513673 3.869308 3.742107 2.175097 2.447237 14 H 2.813556 3.203646 2.528684 2.195941 2.554624 15 C 2.559535 2.837501 3.487333 3.093623 3.319459 16 H 2.787978 2.627214 3.785917 3.389798 3.909754 17 H 2.855573 3.279189 3.834435 2.808064 2.868642 18 H 3.502739 3.802981 4.303167 4.112180 4.180104 19 O 2.448281 3.385625 2.703309 2.992216 2.595902 20 H 2.693860 3.654222 2.541658 3.382211 2.958624 21 O 3.091624 2.841205 3.363809 2.466471 3.383845 22 O 3.215069 2.741737 3.190294 3.184745 4.120387 11 12 13 14 15 11 H 0.000000 12 C 2.138564 0.000000 13 H 2.480653 1.094156 0.000000 14 H 3.075401 1.093014 1.793980 0.000000 15 C 2.837133 4.559351 5.180679 5.134274 0.000000 16 H 2.967847 4.689507 5.355145 5.342169 1.094880 17 H 2.326547 4.281259 4.691662 4.987917 1.093139 18 H 3.877530 5.604598 6.204813 6.126481 1.093975 19 O 3.454366 4.337240 4.964672 4.482444 2.361768 20 H 4.066055 4.514302 5.203014 4.421935 3.211090 21 O 2.670799 1.465074 2.026174 2.065222 4.993048 22 O 3.605603 2.318702 3.122311 2.361399 5.395149 16 17 18 19 20 16 H 0.000000 17 H 1.777384 0.000000 18 H 1.777661 1.766526 0.000000 19 O 3.332347 2.574242 2.637260 0.000000 20 H 4.091335 3.511285 3.463618 0.967136 0.000000 21 O 4.792504 4.844827 6.083187 5.304173 5.531744 22 O 5.121205 5.500106 6.442100 5.595451 5.660052 21 22 21 O 0.000000 22 O 1.324513 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.139834 1.782875 -1.294943 2 6 0 -2.364641 1.424449 -0.282338 3 1 0 -2.050389 2.203528 0.420339 4 1 0 -3.447687 1.294341 -0.194541 5 6 0 -1.646331 0.097469 0.002444 6 6 0 -0.123043 0.276020 -0.201746 7 1 0 0.232751 1.074690 0.459611 8 1 0 0.039471 0.639090 -1.226956 9 6 0 0.706611 -0.995498 0.014561 10 1 0 0.272046 -1.815915 -0.570495 11 1 0 0.675351 -1.308525 1.064425 12 6 0 2.165988 -0.867323 -0.404179 13 1 0 2.701396 -1.812771 -0.275170 14 1 0 2.287838 -0.500740 -1.426651 15 6 0 -1.993528 -0.408556 1.405694 16 1 0 -1.587412 0.261284 2.170643 17 1 0 -1.592916 -1.412044 1.571446 18 1 0 -3.079617 -0.458979 1.526729 19 8 0 -2.143063 -0.921098 -0.894934 20 1 0 -2.117765 -0.577313 -1.798551 21 8 0 2.887805 0.063219 0.467322 22 8 0 2.922313 1.291768 -0.026451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9018829 0.7547078 0.7046837 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 484.5941408197 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.5795450697 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044613929 A.U. after 19 cycles NFock= 19 Conv=0.29D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37162 -19.32323 -19.25485 -10.35488 -10.35443 Alpha occ. eigenvalues -- -10.29980 -10.29112 -10.28249 -10.27743 -1.29040 Alpha occ. eigenvalues -- -1.12528 -0.98647 -0.90870 -0.86300 -0.79571 Alpha occ. eigenvalues -- -0.78226 -0.71001 -0.66801 -0.61495 -0.60656 Alpha occ. eigenvalues -- -0.58471 -0.57189 -0.55206 -0.54576 -0.52436 Alpha occ. eigenvalues -- -0.49972 -0.49298 -0.47281 -0.46555 -0.46007 Alpha occ. eigenvalues -- -0.44948 -0.42990 -0.42848 -0.40602 -0.36989 Alpha occ. eigenvalues -- -0.36959 -0.35914 Alpha virt. eigenvalues -- 0.02703 0.03235 0.03607 0.04487 0.04991 Alpha virt. eigenvalues -- 0.05226 0.05660 0.05961 0.06928 0.07207 Alpha virt. eigenvalues -- 0.07751 0.08194 0.09212 0.10408 0.10636 Alpha virt. eigenvalues -- 0.10750 0.11073 0.11956 0.12156 0.12193 Alpha virt. eigenvalues -- 0.13036 0.13276 0.13536 0.13741 0.14438 Alpha virt. eigenvalues -- 0.14717 0.15145 0.15433 0.15687 0.16235 Alpha virt. eigenvalues -- 0.16779 0.17218 0.18233 0.18417 0.19027 Alpha virt. eigenvalues -- 0.19750 0.20142 0.20554 0.21101 0.21445 Alpha virt. eigenvalues -- 0.22301 0.22619 0.22841 0.23337 0.23616 Alpha virt. eigenvalues -- 0.23819 0.24446 0.25172 0.25722 0.26307 Alpha virt. eigenvalues -- 0.26588 0.27034 0.27578 0.28332 0.28582 Alpha virt. eigenvalues -- 0.28896 0.29153 0.30051 0.30293 0.30835 Alpha virt. eigenvalues -- 0.31259 0.31297 0.32096 0.32564 0.33168 Alpha virt. eigenvalues -- 0.33324 0.33903 0.34449 0.35264 0.35562 Alpha virt. eigenvalues -- 0.36141 0.36485 0.36619 0.36956 0.37687 Alpha virt. eigenvalues -- 0.38065 0.38290 0.38651 0.39097 0.39292 Alpha virt. eigenvalues -- 0.39993 0.40090 0.40594 0.41007 0.41397 Alpha virt. eigenvalues -- 0.41917 0.42519 0.43281 0.43818 0.44131 Alpha virt. eigenvalues -- 0.44484 0.44843 0.45438 0.45701 0.46327 Alpha virt. eigenvalues -- 0.46802 0.47602 0.47784 0.47941 0.48456 Alpha virt. eigenvalues -- 0.48544 0.49127 0.49653 0.50080 0.50770 Alpha virt. eigenvalues -- 0.51747 0.52152 0.52613 0.52942 0.53731 Alpha virt. eigenvalues -- 0.54121 0.54404 0.55137 0.55551 0.56015 Alpha virt. eigenvalues -- 0.56460 0.57130 0.57751 0.58080 0.58578 Alpha virt. eigenvalues -- 0.59087 0.59867 0.60482 0.60772 0.61004 Alpha virt. eigenvalues -- 0.61331 0.62142 0.62563 0.62618 0.63369 Alpha virt. eigenvalues -- 0.64043 0.64544 0.66696 0.66884 0.67956 Alpha virt. eigenvalues -- 0.68157 0.69245 0.69687 0.70776 0.71596 Alpha virt. eigenvalues -- 0.72123 0.73574 0.73824 0.74236 0.74966 Alpha virt. eigenvalues -- 0.75142 0.75936 0.77009 0.77249 0.77611 Alpha virt. eigenvalues -- 0.78282 0.78838 0.79395 0.80408 0.80808 Alpha virt. eigenvalues -- 0.81643 0.82211 0.82635 0.83303 0.83435 Alpha virt. eigenvalues -- 0.84354 0.84603 0.84831 0.84960 0.86161 Alpha virt. eigenvalues -- 0.87226 0.87866 0.88221 0.88918 0.89261 Alpha virt. eigenvalues -- 0.89726 0.90378 0.90800 0.91389 0.92279 Alpha virt. eigenvalues -- 0.92653 0.92973 0.93689 0.94365 0.94837 Alpha virt. eigenvalues -- 0.95086 0.96232 0.96793 0.97317 0.97819 Alpha virt. eigenvalues -- 0.98365 0.98796 0.98928 0.99535 1.00329 Alpha virt. eigenvalues -- 1.00606 1.01255 1.01756 1.02598 1.03976 Alpha virt. eigenvalues -- 1.04413 1.05006 1.05707 1.06561 1.07378 Alpha virt. eigenvalues -- 1.07780 1.08455 1.08592 1.08966 1.09493 Alpha virt. eigenvalues -- 1.10597 1.11051 1.11694 1.12353 1.12752 Alpha virt. eigenvalues -- 1.13315 1.13808 1.14508 1.15422 1.16030 Alpha virt. eigenvalues -- 1.16579 1.17050 1.17437 1.18434 1.18654 Alpha virt. eigenvalues -- 1.19381 1.19856 1.21330 1.21600 1.22052 Alpha virt. eigenvalues -- 1.23597 1.23833 1.24819 1.25649 1.26715 Alpha virt. eigenvalues -- 1.27455 1.28052 1.28873 1.29224 1.29992 Alpha virt. eigenvalues -- 1.30253 1.31766 1.32751 1.33165 1.34253 Alpha virt. eigenvalues -- 1.35196 1.36153 1.36620 1.36763 1.37250 Alpha virt. eigenvalues -- 1.38410 1.39435 1.40915 1.41340 1.41927 Alpha virt. eigenvalues -- 1.42389 1.42993 1.43789 1.44439 1.44666 Alpha virt. eigenvalues -- 1.46151 1.46497 1.47555 1.48255 1.49059 Alpha virt. eigenvalues -- 1.50110 1.50659 1.50920 1.51942 1.53101 Alpha virt. eigenvalues -- 1.53602 1.54352 1.55320 1.55896 1.55941 Alpha virt. eigenvalues -- 1.57212 1.58072 1.58456 1.58825 1.59198 Alpha virt. eigenvalues -- 1.59399 1.60744 1.61653 1.61705 1.62740 Alpha virt. eigenvalues -- 1.63339 1.63491 1.64168 1.64835 1.65175 Alpha virt. eigenvalues -- 1.65800 1.66239 1.66874 1.67370 1.67857 Alpha virt. eigenvalues -- 1.68761 1.69706 1.71139 1.71369 1.71647 Alpha virt. eigenvalues -- 1.72812 1.73951 1.74993 1.75237 1.75754 Alpha virt. eigenvalues -- 1.77013 1.77591 1.78025 1.78665 1.78859 Alpha virt. eigenvalues -- 1.79770 1.80860 1.81710 1.82574 1.83353 Alpha virt. eigenvalues -- 1.84127 1.84780 1.85237 1.86579 1.88057 Alpha virt. eigenvalues -- 1.88251 1.89284 1.90430 1.90670 1.91316 Alpha virt. eigenvalues -- 1.92764 1.93662 1.94523 1.94784 1.95912 Alpha virt. eigenvalues -- 1.97793 1.98160 1.99062 1.99677 2.00720 Alpha virt. eigenvalues -- 2.01077 2.01622 2.03390 2.03591 2.04617 Alpha virt. eigenvalues -- 2.06054 2.06208 2.06896 2.08087 2.08458 Alpha virt. eigenvalues -- 2.09614 2.10959 2.12062 2.13273 2.14158 Alpha virt. eigenvalues -- 2.14569 2.16004 2.16263 2.17138 2.17534 Alpha virt. eigenvalues -- 2.17816 2.20575 2.21627 2.21688 2.22466 Alpha virt. eigenvalues -- 2.22992 2.23322 2.25612 2.25985 2.26248 Alpha virt. eigenvalues -- 2.28694 2.30085 2.30540 2.32412 2.35137 Alpha virt. eigenvalues -- 2.35554 2.35840 2.37196 2.38307 2.39804 Alpha virt. eigenvalues -- 2.40853 2.41702 2.42346 2.43735 2.44668 Alpha virt. eigenvalues -- 2.46537 2.47554 2.47994 2.49295 2.51729 Alpha virt. eigenvalues -- 2.52892 2.54897 2.55305 2.58331 2.59661 Alpha virt. eigenvalues -- 2.61841 2.62479 2.63898 2.67264 2.68315 Alpha virt. eigenvalues -- 2.70029 2.71524 2.73440 2.75847 2.76978 Alpha virt. eigenvalues -- 2.79529 2.80802 2.82041 2.85392 2.87351 Alpha virt. eigenvalues -- 2.88037 2.91484 2.94114 2.94253 2.95900 Alpha virt. eigenvalues -- 2.98292 2.99173 3.01340 3.03681 3.06561 Alpha virt. eigenvalues -- 3.08889 3.09142 3.10515 3.15804 3.17058 Alpha virt. eigenvalues -- 3.19520 3.22753 3.25214 3.27360 3.29681 Alpha virt. eigenvalues -- 3.30297 3.32043 3.32794 3.33643 3.35026 Alpha virt. eigenvalues -- 3.36029 3.36731 3.38225 3.40406 3.41682 Alpha virt. eigenvalues -- 3.44063 3.44135 3.45832 3.46483 3.46928 Alpha virt. eigenvalues -- 3.47961 3.49081 3.50399 3.51169 3.52814 Alpha virt. eigenvalues -- 3.54278 3.54591 3.56067 3.57050 3.57976 Alpha virt. eigenvalues -- 3.59323 3.60079 3.61313 3.62128 3.62996 Alpha virt. eigenvalues -- 3.64195 3.65410 3.65929 3.66915 3.69022 Alpha virt. eigenvalues -- 3.69591 3.71086 3.71831 3.73087 3.73737 Alpha virt. eigenvalues -- 3.74418 3.74487 3.76554 3.77543 3.78190 Alpha virt. eigenvalues -- 3.78698 3.80446 3.80817 3.83086 3.83834 Alpha virt. eigenvalues -- 3.84894 3.85711 3.87438 3.88787 3.88923 Alpha virt. eigenvalues -- 3.91129 3.92354 3.93135 3.93502 3.94593 Alpha virt. eigenvalues -- 3.96098 3.98000 3.99110 4.00109 4.00972 Alpha virt. eigenvalues -- 4.02568 4.02826 4.04174 4.05706 4.06754 Alpha virt. eigenvalues -- 4.07625 4.08205 4.09413 4.10532 4.11468 Alpha virt. eigenvalues -- 4.13227 4.14401 4.14723 4.17318 4.18235 Alpha virt. eigenvalues -- 4.18649 4.20865 4.22813 4.24698 4.25014 Alpha virt. eigenvalues -- 4.26073 4.28569 4.28880 4.31401 4.33189 Alpha virt. eigenvalues -- 4.34042 4.35270 4.36417 4.36686 4.37916 Alpha virt. eigenvalues -- 4.39992 4.40831 4.42102 4.43927 4.45578 Alpha virt. eigenvalues -- 4.47471 4.49534 4.49926 4.50558 4.52141 Alpha virt. eigenvalues -- 4.53459 4.54924 4.55309 4.56800 4.57696 Alpha virt. eigenvalues -- 4.59565 4.60383 4.61414 4.62169 4.64693 Alpha virt. eigenvalues -- 4.65354 4.66107 4.67843 4.68702 4.71699 Alpha virt. eigenvalues -- 4.72794 4.74103 4.74969 4.76880 4.79041 Alpha virt. eigenvalues -- 4.79834 4.83404 4.84451 4.85217 4.86598 Alpha virt. eigenvalues -- 4.87923 4.88382 4.89362 4.90961 4.94124 Alpha virt. eigenvalues -- 4.95418 4.96803 4.98162 5.01183 5.02850 Alpha virt. eigenvalues -- 5.04041 5.05982 5.07274 5.07532 5.08705 Alpha virt. eigenvalues -- 5.10208 5.10940 5.12269 5.13707 5.14325 Alpha virt. eigenvalues -- 5.15737 5.16670 5.18033 5.19322 5.21730 Alpha virt. eigenvalues -- 5.22863 5.24365 5.26487 5.27860 5.29443 Alpha virt. eigenvalues -- 5.30460 5.32146 5.33010 5.33667 5.35734 Alpha virt. eigenvalues -- 5.36344 5.38374 5.39086 5.41150 5.42155 Alpha virt. eigenvalues -- 5.44435 5.47766 5.48160 5.50088 5.51485 Alpha virt. eigenvalues -- 5.53953 5.57635 5.59834 5.60794 5.62049 Alpha virt. eigenvalues -- 5.63349 5.66452 5.68886 5.70585 5.74985 Alpha virt. eigenvalues -- 5.79850 5.83493 5.84824 5.86769 5.87782 Alpha virt. eigenvalues -- 5.89425 5.90384 5.92696 5.93624 5.95409 Alpha virt. eigenvalues -- 5.98098 5.99351 6.02216 6.03844 6.06604 Alpha virt. eigenvalues -- 6.10984 6.12433 6.17794 6.19811 6.22755 Alpha virt. eigenvalues -- 6.27089 6.32019 6.39613 6.42627 6.48036 Alpha virt. eigenvalues -- 6.50642 6.52914 6.56564 6.57720 6.58679 Alpha virt. eigenvalues -- 6.60343 6.63174 6.64249 6.67328 6.68360 Alpha virt. eigenvalues -- 6.70021 6.72847 6.77843 6.79058 6.79136 Alpha virt. eigenvalues -- 6.82263 6.87016 6.91707 6.95380 7.02559 Alpha virt. eigenvalues -- 7.03774 7.09256 7.11608 7.16307 7.16417 Alpha virt. eigenvalues -- 7.19197 7.23373 7.30405 7.37434 7.43007 Alpha virt. eigenvalues -- 7.53130 7.66153 7.75910 7.82282 7.93687 Alpha virt. eigenvalues -- 8.22432 8.29181 13.18022 14.48834 16.50019 Alpha virt. eigenvalues -- 17.08678 17.48303 17.57391 17.90217 18.25417 Alpha virt. eigenvalues -- 19.20588 Beta occ. eigenvalues -- -19.36274 -19.30630 -19.25485 -10.35518 -10.35439 Beta occ. eigenvalues -- -10.29951 -10.29112 -10.28249 -10.27743 -1.26173 Beta occ. eigenvalues -- -1.12528 -0.95673 -0.90491 -0.85655 -0.79570 Beta occ. eigenvalues -- -0.77601 -0.70567 -0.66778 -0.60018 -0.59541 Beta occ. eigenvalues -- -0.56942 -0.56307 -0.54954 -0.52861 -0.51643 Beta occ. eigenvalues -- -0.49621 -0.47708 -0.47075 -0.45977 -0.45096 Beta occ. eigenvalues -- -0.44446 -0.42772 -0.42311 -0.40528 -0.36406 Beta occ. eigenvalues -- -0.35006 Beta virt. eigenvalues -- -0.03332 0.02730 0.03269 0.03621 0.04503 Beta virt. eigenvalues -- 0.05002 0.05271 0.05688 0.05966 0.06957 Beta virt. eigenvalues -- 0.07248 0.07763 0.08205 0.09219 0.10426 Beta virt. eigenvalues -- 0.10685 0.10826 0.11081 0.11970 0.12156 Beta virt. eigenvalues -- 0.12352 0.13070 0.13286 0.13555 0.13894 Beta virt. eigenvalues -- 0.14521 0.14849 0.15257 0.15575 0.15719 Beta virt. eigenvalues -- 0.16284 0.16827 0.17248 0.18252 0.18429 Beta virt. eigenvalues -- 0.19116 0.19811 0.20254 0.20705 0.21264 Beta virt. eigenvalues -- 0.21522 0.22597 0.22671 0.23083 0.23405 Beta virt. eigenvalues -- 0.23670 0.23961 0.24492 0.25254 0.25771 Beta virt. eigenvalues -- 0.26509 0.26678 0.27049 0.27630 0.28421 Beta virt. eigenvalues -- 0.28728 0.28918 0.29292 0.30100 0.30337 Beta virt. eigenvalues -- 0.30897 0.31290 0.31440 0.32113 0.32635 Beta virt. eigenvalues -- 0.33194 0.33341 0.33912 0.34492 0.35323 Beta virt. eigenvalues -- 0.35625 0.36173 0.36494 0.36627 0.36993 Beta virt. eigenvalues -- 0.37717 0.38084 0.38307 0.38683 0.39135 Beta virt. eigenvalues -- 0.39316 0.40012 0.40112 0.40641 0.41053 Beta virt. eigenvalues -- 0.41416 0.41939 0.42538 0.43308 0.43838 Beta virt. eigenvalues -- 0.44168 0.44506 0.44862 0.45465 0.45754 Beta virt. eigenvalues -- 0.46352 0.46847 0.47627 0.47862 0.47954 Beta virt. eigenvalues -- 0.48483 0.48592 0.49142 0.49671 0.50101 Beta virt. eigenvalues -- 0.50780 0.51753 0.52205 0.52682 0.52995 Beta virt. eigenvalues -- 0.53771 0.54151 0.54421 0.55164 0.55581 Beta virt. eigenvalues -- 0.56041 0.56459 0.57182 0.57771 0.58097 Beta virt. eigenvalues -- 0.58637 0.59209 0.59906 0.60525 0.60819 Beta virt. eigenvalues -- 0.61020 0.61413 0.62153 0.62604 0.62638 Beta virt. eigenvalues -- 0.63391 0.64071 0.64702 0.66730 0.66919 Beta virt. eigenvalues -- 0.68000 0.68216 0.69278 0.69717 0.70822 Beta virt. eigenvalues -- 0.71660 0.72194 0.73584 0.73890 0.74280 Beta virt. eigenvalues -- 0.74993 0.75174 0.75969 0.77072 0.77389 Beta virt. eigenvalues -- 0.77676 0.78304 0.78900 0.79621 0.80506 Beta virt. eigenvalues -- 0.80855 0.81682 0.82296 0.82667 0.83364 Beta virt. eigenvalues -- 0.83484 0.84415 0.84676 0.84943 0.85054 Beta virt. eigenvalues -- 0.86341 0.87374 0.87968 0.88346 0.88975 Beta virt. eigenvalues -- 0.89341 0.89738 0.90425 0.90845 0.91429 Beta virt. eigenvalues -- 0.92428 0.92700 0.93062 0.93794 0.94446 Beta virt. eigenvalues -- 0.94950 0.95155 0.96333 0.96874 0.97395 Beta virt. eigenvalues -- 0.97925 0.98528 0.98825 0.99027 0.99579 Beta virt. eigenvalues -- 1.00377 1.00643 1.01323 1.01805 1.02687 Beta virt. eigenvalues -- 1.04063 1.04517 1.05028 1.05788 1.06625 Beta virt. eigenvalues -- 1.07438 1.07920 1.08620 1.08689 1.09117 Beta virt. eigenvalues -- 1.09621 1.10625 1.11107 1.11706 1.12425 Beta virt. eigenvalues -- 1.12829 1.13349 1.13882 1.14536 1.15467 Beta virt. eigenvalues -- 1.16063 1.16627 1.17118 1.17527 1.18477 Beta virt. eigenvalues -- 1.18763 1.19416 1.19913 1.21428 1.21797 Beta virt. eigenvalues -- 1.22063 1.23632 1.23856 1.24881 1.25741 Beta virt. eigenvalues -- 1.26812 1.27507 1.28069 1.28910 1.29261 Beta virt. eigenvalues -- 1.30021 1.30309 1.31799 1.32768 1.33316 Beta virt. eigenvalues -- 1.34397 1.35244 1.36168 1.36658 1.36871 Beta virt. eigenvalues -- 1.37299 1.38471 1.39489 1.40961 1.41412 Beta virt. eigenvalues -- 1.42004 1.42430 1.43012 1.43798 1.44463 Beta virt. eigenvalues -- 1.44709 1.46213 1.46547 1.47584 1.48433 Beta virt. eigenvalues -- 1.49187 1.50158 1.50683 1.50974 1.51989 Beta virt. eigenvalues -- 1.53158 1.53721 1.54453 1.55376 1.55930 Beta virt. eigenvalues -- 1.55985 1.57287 1.58093 1.58559 1.58916 Beta virt. eigenvalues -- 1.59304 1.59500 1.60801 1.61681 1.61745 Beta virt. eigenvalues -- 1.62795 1.63396 1.63528 1.64207 1.64878 Beta virt. eigenvalues -- 1.65213 1.65908 1.66265 1.66891 1.67414 Beta virt. eigenvalues -- 1.67896 1.68806 1.69755 1.71240 1.71441 Beta virt. eigenvalues -- 1.71718 1.72868 1.74037 1.75074 1.75279 Beta virt. eigenvalues -- 1.75812 1.77056 1.77645 1.78095 1.78684 Beta virt. eigenvalues -- 1.78970 1.79797 1.80941 1.81757 1.82653 Beta virt. eigenvalues -- 1.83503 1.84203 1.84807 1.85288 1.86675 Beta virt. eigenvalues -- 1.88127 1.88290 1.89382 1.90471 1.90727 Beta virt. eigenvalues -- 1.91386 1.92812 1.93973 1.94561 1.94853 Beta virt. eigenvalues -- 1.96020 1.97834 1.98248 1.99185 1.99886 Beta virt. eigenvalues -- 2.00885 2.01343 2.01787 2.03581 2.03778 Beta virt. eigenvalues -- 2.04957 2.06233 2.06281 2.06997 2.08530 Beta virt. eigenvalues -- 2.08681 2.09888 2.11390 2.12176 2.13625 Beta virt. eigenvalues -- 2.14664 2.14770 2.16181 2.16812 2.17597 Beta virt. eigenvalues -- 2.17843 2.18030 2.20925 2.21805 2.21842 Beta virt. eigenvalues -- 2.22597 2.23415 2.23613 2.25846 2.26325 Beta virt. eigenvalues -- 2.26622 2.29141 2.30206 2.30960 2.32651 Beta virt. eigenvalues -- 2.35316 2.35904 2.36246 2.37543 2.38663 Beta virt. eigenvalues -- 2.40072 2.41246 2.41854 2.42804 2.43965 Beta virt. eigenvalues -- 2.45028 2.46857 2.47785 2.48155 2.49495 Beta virt. eigenvalues -- 2.52161 2.53045 2.55170 2.55564 2.58522 Beta virt. eigenvalues -- 2.59772 2.61948 2.62642 2.64011 2.67453 Beta virt. eigenvalues -- 2.68696 2.70180 2.71658 2.73865 2.76248 Beta virt. eigenvalues -- 2.77125 2.79825 2.81134 2.82227 2.85698 Beta virt. eigenvalues -- 2.87539 2.88161 2.91784 2.94219 2.94585 Beta virt. eigenvalues -- 2.96198 2.98385 2.99476 3.01941 3.03721 Beta virt. eigenvalues -- 3.06616 3.08921 3.09191 3.10694 3.16076 Beta virt. eigenvalues -- 3.17210 3.19622 3.23939 3.25274 3.27753 Beta virt. eigenvalues -- 3.30217 3.30427 3.32177 3.33148 3.33922 Beta virt. eigenvalues -- 3.35129 3.36238 3.36824 3.38362 3.40445 Beta virt. eigenvalues -- 3.41763 3.44164 3.44214 3.45870 3.46551 Beta virt. eigenvalues -- 3.46960 3.48005 3.49144 3.50520 3.51201 Beta virt. eigenvalues -- 3.52898 3.54321 3.54630 3.56087 3.57064 Beta virt. eigenvalues -- 3.58001 3.59384 3.60116 3.61367 3.62213 Beta virt. eigenvalues -- 3.63026 3.64212 3.65455 3.65982 3.66946 Beta virt. eigenvalues -- 3.69064 3.69628 3.71118 3.71844 3.73129 Beta virt. eigenvalues -- 3.73771 3.74476 3.74533 3.76567 3.77626 Beta virt. eigenvalues -- 3.78255 3.78736 3.80471 3.80865 3.83122 Beta virt. eigenvalues -- 3.83891 3.84916 3.85810 3.87489 3.88848 Beta virt. eigenvalues -- 3.89123 3.91179 3.92406 3.93157 3.93559 Beta virt. eigenvalues -- 3.94623 3.96137 3.98064 3.99173 4.00183 Beta virt. eigenvalues -- 4.01140 4.02671 4.02918 4.04272 4.05804 Beta virt. eigenvalues -- 4.06852 4.07652 4.08266 4.09534 4.10595 Beta virt. eigenvalues -- 4.11530 4.13328 4.14439 4.14844 4.17514 Beta virt. eigenvalues -- 4.18300 4.18803 4.20957 4.22986 4.24768 Beta virt. eigenvalues -- 4.25166 4.26172 4.28671 4.29065 4.31599 Beta virt. eigenvalues -- 4.33456 4.34416 4.35836 4.36491 4.37222 Beta virt. eigenvalues -- 4.38484 4.40106 4.41114 4.42857 4.44162 Beta virt. eigenvalues -- 4.45923 4.47724 4.49752 4.50068 4.50789 Beta virt. eigenvalues -- 4.52240 4.53847 4.55142 4.55761 4.56858 Beta virt. eigenvalues -- 4.57886 4.60033 4.60443 4.61544 4.62239 Beta virt. eigenvalues -- 4.64842 4.65381 4.66569 4.68006 4.68797 Beta virt. eigenvalues -- 4.71960 4.72835 4.74270 4.75103 4.77085 Beta virt. eigenvalues -- 4.79306 4.79855 4.83461 4.84529 4.85273 Beta virt. eigenvalues -- 4.86611 4.87966 4.88466 4.89506 4.91303 Beta virt. eigenvalues -- 4.94164 4.95474 4.96845 4.98194 5.01238 Beta virt. eigenvalues -- 5.02950 5.04102 5.06104 5.07306 5.07616 Beta virt. eigenvalues -- 5.08770 5.10272 5.10991 5.12319 5.13876 Beta virt. eigenvalues -- 5.14343 5.15783 5.16726 5.18074 5.19350 Beta virt. eigenvalues -- 5.21782 5.23008 5.24436 5.26501 5.27939 Beta virt. eigenvalues -- 5.29469 5.30493 5.32184 5.33046 5.33746 Beta virt. eigenvalues -- 5.35763 5.36399 5.38426 5.39120 5.41177 Beta virt. eigenvalues -- 5.42201 5.44458 5.47788 5.48182 5.50123 Beta virt. eigenvalues -- 5.51560 5.53972 5.57785 5.60014 5.60842 Beta virt. eigenvalues -- 5.62282 5.63398 5.66524 5.69098 5.70792 Beta virt. eigenvalues -- 5.75164 5.80044 5.83608 5.84930 5.87043 Beta virt. eigenvalues -- 5.87913 5.89621 5.91742 5.93264 5.94021 Beta virt. eigenvalues -- 5.95820 5.98133 5.99367 6.02853 6.04124 Beta virt. eigenvalues -- 6.06680 6.11261 6.12838 6.20272 6.20863 Beta virt. eigenvalues -- 6.26224 6.29586 6.33805 6.39951 6.44803 Beta virt. eigenvalues -- 6.48133 6.52657 6.54068 6.57541 6.58309 Beta virt. eigenvalues -- 6.60009 6.60667 6.63388 6.65575 6.67379 Beta virt. eigenvalues -- 6.69894 6.70610 6.72903 6.78374 6.81883 Beta virt. eigenvalues -- 6.83925 6.85320 6.88594 6.95297 6.98251 Beta virt. eigenvalues -- 7.02675 7.03793 7.13483 7.13770 7.16401 Beta virt. eigenvalues -- 7.17630 7.21855 7.23499 7.32010 7.37459 Beta virt. eigenvalues -- 7.46016 7.53214 7.66162 7.76851 7.83619 Beta virt. eigenvalues -- 7.93706 8.23432 8.29184 13.20856 14.50339 Beta virt. eigenvalues -- 16.50019 17.08682 17.48311 17.57399 17.90224 Beta virt. eigenvalues -- 18.25427 19.20592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367633 0.441850 0.022904 -0.012449 -0.043905 -0.018629 2 C 0.441850 6.838776 0.447234 0.448811 -0.279998 -0.014930 3 H 0.022904 0.447234 0.350008 -0.004278 -0.031163 -0.028210 4 H -0.012449 0.448811 -0.004278 0.418557 -0.041840 0.013458 5 C -0.043905 -0.279998 -0.031163 -0.041840 5.811683 -0.213944 6 C -0.018629 -0.014930 -0.028210 0.013458 -0.213944 6.216648 7 H -0.006821 -0.054422 -0.018969 -0.004250 0.012193 0.249137 8 H -0.028546 -0.115517 -0.003608 -0.007512 -0.102907 0.376783 9 C 0.007839 -0.008036 0.004766 -0.003522 0.075787 0.025008 10 H 0.001697 0.006262 0.000573 -0.000395 0.035550 -0.031128 11 H 0.000556 0.003981 0.002353 -0.000525 0.021440 -0.064003 12 C -0.000208 -0.017515 0.000069 -0.000737 -0.068879 0.008628 13 H -0.000046 -0.000146 -0.000226 0.000011 -0.015521 0.023818 14 H 0.000077 0.000789 0.000221 -0.000033 0.001943 -0.017661 15 C -0.000729 -0.111303 -0.006999 -0.043553 -0.589432 -0.085404 16 H -0.004087 -0.035355 -0.003036 -0.001776 -0.066316 -0.015111 17 H 0.000010 0.014361 0.002060 -0.003202 -0.057457 -0.034813 18 H 0.001153 -0.030639 -0.004106 -0.006180 -0.086207 0.011665 19 O 0.002039 -0.007246 -0.004154 -0.010894 -0.554832 0.145909 20 H 0.008257 0.003209 -0.002595 0.004568 0.036206 0.008761 21 O 0.000410 0.000506 0.000180 -0.000127 0.003854 0.024168 22 O 0.000142 0.004050 -0.000265 0.000446 -0.030912 0.042862 7 8 9 10 11 12 1 H -0.006821 -0.028546 0.007839 0.001697 0.000556 -0.000208 2 C -0.054422 -0.115517 -0.008036 0.006262 0.003981 -0.017515 3 H -0.018969 -0.003608 0.004766 0.000573 0.002353 0.000069 4 H -0.004250 -0.007512 -0.003522 -0.000395 -0.000525 -0.000737 5 C 0.012193 -0.102907 0.075787 0.035550 0.021440 -0.068879 6 C 0.249137 0.376783 0.025008 -0.031128 -0.064003 0.008628 7 H 0.662327 0.004286 -0.099409 0.021931 -0.054200 -0.007834 8 H 0.004286 0.559840 -0.101991 -0.016959 -0.004288 0.021814 9 C -0.099409 -0.101991 5.932369 0.436722 0.448558 -0.185410 10 H 0.021931 -0.016959 0.436722 0.455025 -0.039478 -0.092171 11 H -0.054200 -0.004288 0.448558 -0.039478 0.521601 -0.053786 12 C -0.007834 0.021814 -0.185410 -0.092171 -0.053786 6.057858 13 H -0.001879 0.010860 -0.080966 -0.004146 -0.041825 0.398263 14 H -0.001083 -0.005293 -0.021180 -0.019113 0.016620 0.366735 15 C 0.017531 0.047470 -0.052124 -0.010690 -0.027839 0.011673 16 H 0.009660 0.010026 -0.000344 -0.001744 -0.003276 0.004286 17 H -0.001852 0.002537 -0.007953 -0.005827 0.001255 0.001602 18 H 0.000393 -0.000401 0.001745 -0.000065 0.000333 -0.001099 19 O 0.004418 0.026070 -0.001583 -0.020889 0.010200 0.010748 20 H -0.003257 0.001550 0.002501 -0.000775 0.000490 0.000861 21 O -0.016350 -0.009520 0.111659 0.021171 0.001365 -0.135386 22 O -0.058777 0.024322 -0.016182 -0.006194 0.006227 -0.019537 13 14 15 16 17 18 1 H -0.000046 0.000077 -0.000729 -0.004087 0.000010 0.001153 2 C -0.000146 0.000789 -0.111303 -0.035355 0.014361 -0.030639 3 H -0.000226 0.000221 -0.006999 -0.003036 0.002060 -0.004106 4 H 0.000011 -0.000033 -0.043553 -0.001776 -0.003202 -0.006180 5 C -0.015521 0.001943 -0.589432 -0.066316 -0.057457 -0.086207 6 C 0.023818 -0.017661 -0.085404 -0.015111 -0.034813 0.011665 7 H -0.001879 -0.001083 0.017531 0.009660 -0.001852 0.000393 8 H 0.010860 -0.005293 0.047470 0.010026 0.002537 -0.000401 9 C -0.080966 -0.021180 -0.052124 -0.000344 -0.007953 0.001745 10 H -0.004146 -0.019113 -0.010690 -0.001744 -0.005827 -0.000065 11 H -0.041825 0.016620 -0.027839 -0.003276 0.001255 0.000333 12 C 0.398263 0.366735 0.011673 0.004286 0.001602 -0.001099 13 H 0.473399 -0.049984 0.003558 0.000397 0.000629 -0.000203 14 H -0.049984 0.435241 0.001515 -0.000111 0.000499 -0.000025 15 C 0.003558 0.001515 6.888997 0.432491 0.397475 0.496749 16 H 0.000397 -0.000111 0.432491 0.375513 0.003971 -0.008775 17 H 0.000629 0.000499 0.397475 0.003971 0.399092 -0.022936 18 H -0.000203 -0.000025 0.496749 -0.008775 -0.022936 0.433170 19 O 0.001844 0.000915 0.038588 0.004276 0.043056 -0.008042 20 H -0.000245 0.000347 -0.022642 0.000568 -0.007749 0.001417 21 O 0.043231 -0.074294 -0.004675 -0.001157 -0.002011 0.000375 22 O 0.002383 0.005320 0.001247 0.000158 0.000255 0.000021 19 20 21 22 1 H 0.002039 0.008257 0.000410 0.000142 2 C -0.007246 0.003209 0.000506 0.004050 3 H -0.004154 -0.002595 0.000180 -0.000265 4 H -0.010894 0.004568 -0.000127 0.000446 5 C -0.554832 0.036206 0.003854 -0.030912 6 C 0.145909 0.008761 0.024168 0.042862 7 H 0.004418 -0.003257 -0.016350 -0.058777 8 H 0.026070 0.001550 -0.009520 0.024322 9 C -0.001583 0.002501 0.111659 -0.016182 10 H -0.020889 -0.000775 0.021171 -0.006194 11 H 0.010200 0.000490 0.001365 0.006227 12 C 0.010748 0.000861 -0.135386 -0.019537 13 H 0.001844 -0.000245 0.043231 0.002383 14 H 0.000915 0.000347 -0.074294 0.005320 15 C 0.038588 -0.022642 -0.004675 0.001247 16 H 0.004276 0.000568 -0.001157 0.000158 17 H 0.043056 -0.007749 -0.002011 0.000255 18 H -0.008042 0.001417 0.000375 0.000021 19 O 9.061027 0.124280 -0.002136 0.000188 20 H 0.124280 0.707531 0.000328 -0.000603 21 O -0.002136 0.000328 8.477803 -0.240030 22 O 0.000188 -0.000603 -0.240030 8.605873 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002364 -0.005216 0.000456 -0.005640 0.008457 -0.002133 2 C -0.005216 0.011012 -0.000959 0.005813 -0.012227 0.001605 3 H 0.000456 -0.000959 0.000273 -0.000607 0.000985 -0.000662 4 H -0.005640 0.005813 -0.000607 0.011735 -0.012635 -0.001636 5 C 0.008457 -0.012227 0.000985 -0.012635 0.031093 0.002968 6 C -0.002133 0.001605 -0.000662 -0.001636 0.002968 0.011875 7 H 0.002174 -0.007246 0.000860 -0.001813 0.008921 -0.020464 8 H 0.000665 -0.000130 -0.000006 -0.000234 -0.004260 0.003654 9 C 0.000502 -0.002633 0.000046 -0.001375 0.003355 0.000141 10 H 0.000023 -0.002333 0.000079 -0.000441 0.012054 -0.015393 11 H -0.000036 -0.000360 -0.000035 -0.000123 0.002688 0.000839 12 C 0.000156 -0.000138 0.000021 -0.000093 -0.000176 0.002900 13 H 0.000049 0.000351 0.000016 0.000011 -0.004045 0.002551 14 H 0.000025 0.000679 0.000024 0.000073 -0.005253 0.005003 15 C -0.001189 0.006476 -0.000197 0.005482 -0.017014 0.005333 16 H -0.000069 0.001713 -0.000126 0.000949 -0.004153 0.003126 17 H -0.000174 0.003324 -0.000101 0.001443 -0.010939 0.003898 18 H -0.000060 -0.001734 0.000159 -0.001557 0.005682 -0.003529 19 O -0.001058 0.002842 -0.000163 0.002077 -0.007721 0.002912 20 H 0.000672 -0.001420 0.000095 -0.001278 0.002957 -0.000864 21 O -0.000044 -0.001464 -0.000006 -0.000127 0.009452 -0.010358 22 O -0.000008 0.001684 -0.000128 0.000151 -0.005664 0.011823 7 8 9 10 11 12 1 H 0.002174 0.000665 0.000502 0.000023 -0.000036 0.000156 2 C -0.007246 -0.000130 -0.002633 -0.002333 -0.000360 -0.000138 3 H 0.000860 -0.000006 0.000046 0.000079 -0.000035 0.000021 4 H -0.001813 -0.000234 -0.001375 -0.000441 -0.000123 -0.000093 5 C 0.008921 -0.004260 0.003355 0.012054 0.002688 -0.000176 6 C -0.020464 0.003654 0.000141 -0.015393 0.000839 0.002900 7 H 0.025769 -0.002750 -0.001706 0.007610 0.003520 0.002703 8 H -0.002750 0.002776 0.000906 -0.002326 0.001386 -0.000828 9 C -0.001706 0.000906 0.020275 -0.003169 -0.007129 -0.001975 10 H 0.007610 -0.002326 -0.003169 0.020912 0.006139 0.000909 11 H 0.003520 0.001386 -0.007129 0.006139 -0.007493 -0.000520 12 C 0.002703 -0.000828 -0.001975 0.000909 -0.000520 0.000273 13 H -0.003562 0.000084 0.002724 -0.011627 0.001511 -0.012229 14 H -0.004684 0.001876 0.007521 -0.002449 -0.001148 -0.000715 15 C -0.006876 -0.000182 0.000252 -0.003966 0.000392 -0.000367 16 H -0.002328 0.000035 0.000038 -0.000267 0.000380 -0.000245 17 H -0.002634 0.000039 -0.001950 -0.002436 -0.000154 -0.000100 18 H 0.001216 -0.000038 0.000423 0.000167 -0.000332 0.000168 19 O -0.003075 0.000327 -0.000859 -0.004172 0.000037 0.000002 20 H 0.001197 0.000096 0.000481 0.001697 0.000077 0.000095 21 O 0.015859 -0.000274 -0.012874 0.004564 0.001853 -0.017701 22 O -0.016758 0.001343 0.006743 -0.001867 -0.002109 0.015383 13 14 15 16 17 18 1 H 0.000049 0.000025 -0.001189 -0.000069 -0.000174 -0.000060 2 C 0.000351 0.000679 0.006476 0.001713 0.003324 -0.001734 3 H 0.000016 0.000024 -0.000197 -0.000126 -0.000101 0.000159 4 H 0.000011 0.000073 0.005482 0.000949 0.001443 -0.001557 5 C -0.004045 -0.005253 -0.017014 -0.004153 -0.010939 0.005682 6 C 0.002551 0.005003 0.005333 0.003126 0.003898 -0.003529 7 H -0.003562 -0.004684 -0.006876 -0.002328 -0.002634 0.001216 8 H 0.000084 0.001876 -0.000182 0.000035 0.000039 -0.000038 9 C 0.002724 0.007521 0.000252 0.000038 -0.001950 0.000423 10 H -0.011627 -0.002449 -0.003966 -0.000267 -0.002436 0.000167 11 H 0.001511 -0.001148 0.000392 0.000380 -0.000154 -0.000332 12 C -0.012229 -0.000715 -0.000367 -0.000245 -0.000100 0.000168 13 H 0.018792 0.006966 0.000814 -0.000007 0.000230 0.000028 14 H 0.006966 -0.005805 0.000718 0.000054 0.000094 0.000015 15 C 0.000814 0.000718 0.004467 0.000000 0.002408 0.001562 16 H -0.000007 0.000054 0.000000 -0.000689 -0.000124 0.001155 17 H 0.000230 0.000094 0.002408 -0.000124 0.005469 -0.000319 18 H 0.000028 0.000015 0.001562 0.001155 -0.000319 -0.002598 19 O 0.000324 0.000435 0.003512 0.000378 0.002549 -0.000750 20 H -0.000146 -0.000282 -0.001621 -0.000163 -0.000834 0.000341 21 O 0.001838 -0.001294 -0.002350 -0.000098 -0.000446 -0.000019 22 O -0.000693 -0.006186 0.001969 0.000279 0.000385 -0.000061 19 20 21 22 1 H -0.001058 0.000672 -0.000044 -0.000008 2 C 0.002842 -0.001420 -0.001464 0.001684 3 H -0.000163 0.000095 -0.000006 -0.000128 4 H 0.002077 -0.001278 -0.000127 0.000151 5 C -0.007721 0.002957 0.009452 -0.005664 6 C 0.002912 -0.000864 -0.010358 0.011823 7 H -0.003075 0.001197 0.015859 -0.016758 8 H 0.000327 0.000096 -0.000274 0.001343 9 C -0.000859 0.000481 -0.012874 0.006743 10 H -0.004172 0.001697 0.004564 -0.001867 11 H 0.000037 0.000077 0.001853 -0.002109 12 C 0.000002 0.000095 -0.017701 0.015383 13 H 0.000324 -0.000146 0.001838 -0.000693 14 H 0.000435 -0.000282 -0.001294 -0.006186 15 C 0.003512 -0.001621 -0.002350 0.001969 16 H 0.000378 -0.000163 -0.000098 0.000279 17 H 0.002549 -0.000834 -0.000446 0.000385 18 H -0.000750 0.000341 -0.000019 -0.000061 19 O 0.003745 -0.001954 -0.000483 0.000401 20 H -0.001954 0.001181 0.000206 -0.000139 21 O -0.000483 0.000206 0.455384 -0.149968 22 O 0.000401 -0.000139 -0.149968 0.847105 Mulliken charges and spin densities: 1 2 1 H 0.260852 -0.000083 2 C -1.534721 -0.000363 3 H 0.277239 0.000023 4 H 0.255424 0.000173 5 C 2.184657 0.004526 6 C -0.623009 0.003588 7 H 0.347225 -0.004066 8 H 0.310981 0.002158 9 C -0.468253 0.009736 10 H 0.270642 0.003708 11 H 0.254242 -0.000616 12 C -0.299975 -0.012475 13 H 0.236794 0.003981 14 H 0.358556 -0.004335 15 C -1.381904 -0.000378 16 H 0.299743 -0.000162 17 H 0.276998 -0.000372 18 H 0.221654 -0.000082 19 O -0.863779 -0.000692 20 H 0.136994 0.000395 21 O -0.199365 0.291649 22 O -0.320995 0.703685 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.741206 -0.000249 5 C 2.184657 0.004526 6 C 0.035198 0.001681 9 C 0.056632 0.012828 12 C 0.295374 -0.012828 15 C -0.583509 -0.000994 19 O -0.726786 -0.000297 21 O -0.199365 0.291649 22 O -0.320995 0.703685 Electronic spatial extent (au): = 1693.5744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1334 Y= -0.8568 Z= -1.0534 Tot= 1.7687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.2086 YY= -58.0435 ZZ= -52.4844 XY= -9.9568 XZ= -2.0698 YZ= -0.3867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9631 YY= 0.2020 ZZ= 5.7611 XY= -9.9568 XZ= -2.0698 YZ= -0.3867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2481 YYY= -2.1017 ZZZ= -12.3252 XYY= 8.0116 XXY= -9.5729 XXZ= -8.1994 XZZ= -1.7979 YZZ= -0.6572 YYZ= 1.5978 XYZ= 2.2720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1596.1572 YYYY= -366.2818 ZZZZ= -228.4461 XXXY= -50.7263 XXXZ= -15.8282 YYYX= 0.1780 YYYZ= 2.6849 ZZZX= 29.6422 ZZZY= 8.1823 XXYY= -335.1006 XXZZ= -285.3135 YYZZ= -100.8855 XXYZ= -3.4721 YYXZ= -0.8306 ZZXY= 7.0149 N-N= 4.845795450697D+02 E-N=-2.049173218189D+03 KE= 4.590214678642D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00930 0.00332 0.00310 2 C(13) -0.00004 -0.04623 -0.01650 -0.01542 3 H(1) 0.00000 -0.00310 -0.00111 -0.00103 4 H(1) 0.00002 0.10031 0.03579 0.03346 5 C(13) 0.00133 1.49096 0.53201 0.49733 6 C(13) 0.00008 0.09495 0.03388 0.03167 7 H(1) 0.00028 1.23276 0.43988 0.41120 8 H(1) 0.00009 0.42132 0.15034 0.14054 9 C(13) 0.01170 13.15112 4.69265 4.38674 10 H(1) 0.00066 2.95379 1.05399 0.98528 11 H(1) -0.00007 -0.32547 -0.11614 -0.10856 12 C(13) -0.01039 -11.67680 -4.16657 -3.89496 13 H(1) 0.00182 8.11691 2.89632 2.70751 14 H(1) 0.00097 4.32910 1.54473 1.44403 15 C(13) -0.00007 -0.07378 -0.02633 -0.02461 16 H(1) 0.00000 0.00651 0.00232 0.00217 17 H(1) 0.00000 -0.00790 -0.00282 -0.00264 18 H(1) 0.00000 0.01223 0.00436 0.00408 19 O(17) -0.00003 0.01823 0.00650 0.00608 20 H(1) 0.00000 0.01337 0.00477 0.00446 21 O(17) 0.04205 -25.48891 -9.09508 -8.50218 22 O(17) 0.03857 -23.38301 -8.34364 -7.79973 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001623 -0.000856 -0.000767 2 Atom 0.001881 -0.000857 -0.001024 3 Atom 0.001946 -0.000833 -0.001113 4 Atom 0.001132 -0.000543 -0.000589 5 Atom 0.005064 -0.002452 -0.002612 6 Atom 0.008588 -0.003952 -0.004636 7 Atom 0.012740 -0.005695 -0.007045 8 Atom 0.005250 -0.003554 -0.001696 9 Atom 0.023279 -0.008853 -0.014426 10 Atom 0.000926 0.001386 -0.002312 11 Atom 0.002293 0.000077 -0.002370 12 Atom 0.000771 0.006020 -0.006791 13 Atom -0.007864 0.013416 -0.005551 14 Atom -0.007150 0.001581 0.005569 15 Atom 0.001706 -0.000848 -0.000858 16 Atom 0.001699 -0.001121 -0.000578 17 Atom 0.001297 -0.000506 -0.000791 18 Atom 0.001029 -0.000521 -0.000508 19 Atom 0.001018 -0.000170 -0.000849 20 Atom 0.001168 -0.000666 -0.000502 21 Atom 1.027583 -0.711605 -0.315978 22 Atom 1.943086 -1.326520 -0.616566 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000432 0.000763 -0.000159 2 Atom -0.000351 0.000255 -0.000057 3 Atom -0.000772 -0.000182 0.000041 4 Atom -0.000119 0.000093 -0.000014 5 Atom 0.000818 -0.000282 -0.000040 6 Atom 0.003171 0.002334 0.000318 7 Atom -0.000293 -0.002336 -0.000192 8 Atom 0.001224 0.004859 0.000387 9 Atom 0.011485 0.000203 0.000082 10 Atom 0.003791 0.001401 0.002044 11 Atom 0.006427 -0.003369 -0.002857 12 Atom 0.007092 0.006583 0.008482 13 Atom 0.002900 0.000343 0.006126 14 Atom 0.005237 0.007091 0.012294 15 Atom 0.000660 -0.000731 -0.000189 16 Atom 0.000344 -0.001340 -0.000165 17 Atom 0.001112 -0.000784 -0.000372 18 Atom 0.000342 -0.000398 -0.000090 19 Atom 0.000992 0.000569 0.000184 20 Atom 0.000561 0.000838 0.000231 21 Atom -0.437074 -0.946018 0.279562 22 Atom -0.843792 -1.743440 0.433844 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.535 -0.191 -0.178 -0.1955 0.3957 0.8973 1 H(1) Bbb -0.0009 -0.490 -0.175 -0.163 0.2566 0.9038 -0.3426 Bcc 0.0019 1.025 0.366 0.342 0.9465 -0.1632 0.2782 Baa -0.0011 -0.141 -0.050 -0.047 -0.0650 0.1700 0.9833 2 C(13) Bbb -0.0009 -0.120 -0.043 -0.040 0.1381 0.9774 -0.1598 Bcc 0.0019 0.261 0.093 0.087 0.9883 -0.1254 0.0870 Baa -0.0011 -0.600 -0.214 -0.200 0.0715 0.0499 0.9962 3 H(1) Bbb -0.0010 -0.551 -0.197 -0.184 0.2466 0.9668 -0.0661 Bcc 0.0022 1.151 0.411 0.384 0.9665 -0.2504 -0.0568 Baa -0.0006 -0.318 -0.113 -0.106 -0.0407 0.1778 0.9832 4 H(1) Bbb -0.0005 -0.293 -0.105 -0.098 0.0792 0.9815 -0.1742 Bcc 0.0011 0.611 0.218 0.204 0.9960 -0.0708 0.0541 Baa -0.0026 -0.352 -0.126 -0.117 0.0241 0.1158 0.9930 5 C(13) Bbb -0.0025 -0.341 -0.122 -0.114 -0.1104 0.9875 -0.1125 Bcc 0.0052 0.693 0.247 0.231 0.9936 0.1069 -0.0366 Baa -0.0051 -0.690 -0.246 -0.230 -0.2460 0.4230 0.8721 6 C(13) Bbb -0.0046 -0.616 -0.220 -0.205 -0.1293 0.8774 -0.4620 Bcc 0.0097 1.305 0.466 0.435 0.9606 0.2264 0.1611 Baa -0.0073 -3.921 -1.399 -1.308 0.1164 0.1351 0.9840 7 H(1) Bbb -0.0057 -3.024 -1.079 -1.009 -0.0015 0.9907 -0.1358 Bcc 0.0130 6.945 2.478 2.317 0.9932 -0.0144 -0.1155 Baa -0.0043 -2.281 -0.814 -0.761 -0.4613 0.3446 0.8175 8 H(1) Bbb -0.0036 -1.928 -0.688 -0.643 0.0662 0.9323 -0.3556 Bcc 0.0079 4.209 1.502 1.404 0.8847 0.1099 0.4529 Baa -0.0144 -1.936 -0.691 -0.646 -0.0024 -0.0099 0.9999 9 C(13) Bbb -0.0125 -1.682 -0.600 -0.561 -0.3054 0.9522 0.0086 Bcc 0.0270 3.618 1.291 1.207 0.9522 0.3054 0.0053 Baa -0.0033 -1.745 -0.623 -0.582 0.1966 -0.5238 0.8288 10 H(1) Bbb -0.0024 -1.298 -0.463 -0.433 0.7380 -0.4775 -0.4768 Bcc 0.0057 3.043 1.086 1.015 0.6456 0.7054 0.2927 Baa -0.0053 -2.847 -1.016 -0.950 -0.6417 0.7669 0.0096 11 H(1) Bbb -0.0040 -2.151 -0.768 -0.718 0.2758 0.2192 0.9359 Bcc 0.0094 4.999 1.784 1.667 0.7156 0.6032 -0.3522 Baa -0.0119 -1.593 -0.568 -0.531 -0.2960 -0.3109 0.9032 12 C(13) Bbb -0.0041 -0.555 -0.198 -0.185 0.7969 -0.6016 0.0540 Bcc 0.0160 2.148 0.766 0.716 0.5266 0.7358 0.4258 Baa -0.0084 -4.502 -1.607 -1.502 0.9046 -0.2220 0.3638 13 H(1) Bbb -0.0071 -3.808 -1.359 -1.270 -0.4084 -0.2073 0.8890 Bcc 0.0156 8.311 2.965 2.772 0.1220 0.9527 0.2782 Baa -0.0103 -5.515 -1.968 -1.840 0.8823 0.0891 -0.4622 14 H(1) Bbb -0.0087 -4.617 -1.647 -1.540 -0.3462 0.7883 -0.5088 Bcc 0.0190 10.132 3.615 3.380 0.3190 0.6089 0.7263 Baa -0.0011 -0.142 -0.051 -0.047 0.1837 0.2758 0.9435 15 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 -0.2856 0.9334 -0.2172 Bcc 0.0021 0.277 0.099 0.092 0.9406 0.2296 -0.2503 Baa -0.0012 -0.639 -0.228 -0.213 0.4016 0.1420 0.9047 16 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 -0.1579 0.9838 -0.0844 Bcc 0.0024 1.259 0.449 0.420 0.9021 0.1090 -0.4176 Baa -0.0011 -0.562 -0.200 -0.187 0.3003 0.0374 0.9531 17 H(1) Bbb -0.0010 -0.553 -0.197 -0.184 -0.4033 0.9105 0.0913 Bcc 0.0021 1.114 0.398 0.372 0.8644 0.4118 -0.2885 Baa -0.0006 -0.324 -0.116 -0.108 0.1278 0.4281 0.8947 18 H(1) Bbb -0.0006 -0.315 -0.112 -0.105 -0.2796 0.8810 -0.3816 Bcc 0.0012 0.640 0.228 0.213 0.9516 0.2013 -0.2323 Baa -0.0010 0.074 0.027 0.025 -0.3581 0.2188 0.9077 19 O(17) Bbb -0.0007 0.050 0.018 0.017 -0.3788 0.8545 -0.3555 Bcc 0.0017 -0.124 -0.044 -0.041 0.8534 0.4712 0.2231 Baa -0.0009 -0.454 -0.162 -0.151 -0.3953 0.0515 0.9171 20 H(1) Bbb -0.0008 -0.439 -0.157 -0.147 -0.2112 0.9666 -0.1454 Bcc 0.0017 0.893 0.319 0.298 0.8940 0.2512 0.3712 Baa -0.8630 62.443 22.281 20.829 -0.1393 0.7632 -0.6310 21 O(17) Bbb -0.7671 55.509 19.807 18.516 0.4808 0.6092 0.6307 Bcc 1.6301 -117.953 -42.089 -39.345 0.8657 -0.2155 -0.4518 Baa -1.5340 110.997 39.606 37.024 0.1137 0.9641 -0.2399 22 O(17) Bbb -1.4986 108.435 38.692 36.170 0.4769 0.1589 0.8645 Bcc 3.0325 -219.432 -78.299 -73.195 0.8716 -0.2127 -0.4417 --------------------------------------------------------------------------------- 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 -0.000293441 0.001512381 -0.002784795 2 6 0.000981213 0.001178382 -0.000424570 3 1 -0.000485056 0.002709026 0.001692794 4 1 0.003160202 0.000109059 0.000128964 5 6 -0.001338215 0.003518444 0.002973767 6 6 -0.000379520 0.000854101 -0.000110604 7 1 -0.001063082 0.002292659 0.001451851 8 1 -0.000580149 0.001196137 -0.002761711 9 6 -0.000058106 -0.000568838 0.000602564 10 1 0.001169380 -0.002633881 -0.001642404 11 1 -0.000049507 -0.001322825 0.002886163 12 6 0.001350868 -0.004797039 -0.004058294 13 1 -0.002049260 -0.002712010 0.000524341 14 1 -0.000864824 0.000953170 -0.002619322 15 6 0.000730785 -0.000922550 0.001542480 16 1 -0.000838558 0.001606707 0.002514276 17 1 -0.000714806 -0.002683032 0.000944139 18 1 0.003014666 -0.000390012 0.000731945 19 8 0.003032484 -0.008631242 0.002334193 20 1 0.000337781 0.002247655 -0.008500802 21 8 -0.003446033 -0.013173269 0.011276905 22 8 -0.001616823 0.019656977 -0.006701880 ------------------------------------------------------------------- Cartesian Forces: Max 0.019656977 RMS 0.004088334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020772950 RMS 0.003132984 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00296 0.00322 0.00348 0.00453 Eigenvalues --- 0.00831 0.01090 0.03250 0.03410 0.04281 Eigenvalues --- 0.04717 0.04811 0.04925 0.05426 0.05487 Eigenvalues --- 0.05523 0.05546 0.05651 0.05931 0.06495 Eigenvalues --- 0.08604 0.08658 0.11709 0.12390 0.12448 Eigenvalues --- 0.13799 0.15922 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16655 Eigenvalues --- 0.21929 0.21944 0.22075 0.25000 0.27886 Eigenvalues --- 0.28916 0.29095 0.29279 0.30016 0.33718 Eigenvalues --- 0.33967 0.33975 0.34096 0.34130 0.34218 Eigenvalues --- 0.34255 0.34314 0.34337 0.34357 0.34452 Eigenvalues --- 0.34467 0.36336 0.38839 0.53966 0.60821 RFO step: Lambda=-2.74281871D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03334285 RMS(Int)= 0.00025458 Iteration 2 RMS(Cart)= 0.00031869 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07386 -0.00312 0.00000 -0.00912 -0.00912 2.06474 R2 2.06964 -0.00315 0.00000 -0.00914 -0.00914 2.06050 R3 2.06804 -0.00312 0.00000 -0.00903 -0.00903 2.05901 R4 2.90179 -0.00659 0.00000 -0.02258 -0.02258 2.87921 R5 2.92388 -0.00759 0.00000 -0.02696 -0.02696 2.89692 R6 2.89425 -0.00654 0.00000 -0.02213 -0.02213 2.87213 R7 2.73162 -0.00948 0.00000 -0.02425 -0.02425 2.70738 R8 2.07169 -0.00289 0.00000 -0.00841 -0.00841 2.06328 R9 2.07809 -0.00306 0.00000 -0.00899 -0.00899 2.06910 R10 2.89805 -0.00686 0.00000 -0.02336 -0.02336 2.87469 R11 2.07373 -0.00331 0.00000 -0.00966 -0.00966 2.06407 R12 2.07111 -0.00314 0.00000 -0.00913 -0.00913 2.06198 R13 2.87931 -0.00677 0.00000 -0.02236 -0.02236 2.85694 R14 2.06765 -0.00341 0.00000 -0.00985 -0.00985 2.05781 R15 2.06550 -0.00287 0.00000 -0.00825 -0.00825 2.05725 R16 2.76859 -0.00933 0.00000 -0.02549 -0.02549 2.74310 R17 2.06902 -0.00305 0.00000 -0.00884 -0.00884 2.06019 R18 2.06573 -0.00287 0.00000 -0.00826 -0.00826 2.05747 R19 2.06731 -0.00309 0.00000 -0.00893 -0.00893 2.05839 R20 1.82762 -0.00873 0.00000 -0.01610 -0.01610 1.81152 R21 2.50297 -0.02077 0.00000 -0.03400 -0.03400 2.46897 A1 1.87642 0.00070 0.00000 0.00404 0.00403 1.88045 A2 1.89187 0.00057 0.00000 0.00380 0.00379 1.89566 A3 1.93642 -0.00060 0.00000 -0.00368 -0.00369 1.93273 A4 1.89343 0.00062 0.00000 0.00372 0.00371 1.89715 A5 1.94069 -0.00078 0.00000 -0.00495 -0.00496 1.93573 A6 1.92338 -0.00041 0.00000 -0.00240 -0.00241 1.92098 A7 1.91382 -0.00004 0.00000 -0.00265 -0.00266 1.91117 A8 1.92772 0.00026 0.00000 0.00082 0.00079 1.92851 A9 1.91033 -0.00002 0.00000 0.00288 0.00288 1.91320 A10 1.96300 -0.00060 0.00000 -0.00622 -0.00623 1.95677 A11 1.91527 0.00010 0.00000 0.00095 0.00097 1.91624 A12 1.83183 0.00032 0.00000 0.00476 0.00476 1.83659 A13 1.90072 0.00058 0.00000 0.00018 0.00014 1.90087 A14 1.88245 0.00055 0.00000 0.00289 0.00290 1.88535 A15 2.00239 -0.00203 0.00000 -0.01072 -0.01073 1.99166 A16 1.84827 -0.00014 0.00000 0.00480 0.00479 1.85306 A17 1.92129 0.00047 0.00000 -0.00034 -0.00037 1.92092 A18 1.90211 0.00070 0.00000 0.00448 0.00449 1.90660 A19 1.90756 0.00065 0.00000 0.00299 0.00301 1.91056 A20 1.93530 0.00038 0.00000 -0.00161 -0.00162 1.93368 A21 1.99287 -0.00245 0.00000 -0.01256 -0.01257 1.98030 A22 1.86072 -0.00022 0.00000 0.00443 0.00441 1.86513 A23 1.87095 0.00082 0.00000 0.00473 0.00472 1.87568 A24 1.89084 0.00097 0.00000 0.00334 0.00329 1.89413 A25 1.94292 0.00018 0.00000 0.00200 0.00201 1.94493 A26 1.97369 -0.00042 0.00000 -0.00607 -0.00609 1.96760 A27 1.94104 -0.00130 0.00000 -0.00611 -0.00613 1.93492 A28 1.92362 0.00014 0.00000 0.00238 0.00238 1.92600 A29 1.81069 0.00084 0.00000 0.00785 0.00786 1.81855 A30 1.86347 0.00067 0.00000 0.00105 0.00101 1.86448 A31 1.93254 -0.00057 0.00000 -0.00385 -0.00385 1.92868 A32 1.93815 -0.00065 0.00000 -0.00411 -0.00412 1.93403 A33 1.91947 -0.00037 0.00000 -0.00175 -0.00176 1.91772 A34 1.89626 0.00054 0.00000 0.00239 0.00238 1.89864 A35 1.89563 0.00051 0.00000 0.00335 0.00335 1.89897 A36 1.88047 0.00060 0.00000 0.00440 0.00439 1.88487 A37 1.89712 -0.00195 0.00000 -0.01197 -0.01197 1.88515 A38 1.96082 -0.00378 0.00000 -0.01495 -0.01495 1.94587 D1 0.99161 0.00020 0.00000 0.00290 0.00290 0.99451 D2 -3.11872 -0.00040 0.00000 -0.00630 -0.00630 -3.12501 D3 -1.11026 0.00012 0.00000 0.00157 0.00157 -1.10868 D4 -1.09588 0.00024 0.00000 0.00353 0.00353 -1.09235 D5 1.07699 -0.00037 0.00000 -0.00567 -0.00567 1.07131 D6 3.08545 0.00015 0.00000 0.00220 0.00220 3.08765 D7 3.08709 0.00025 0.00000 0.00369 0.00369 3.09078 D8 -1.02323 -0.00036 0.00000 -0.00551 -0.00551 -1.02874 D9 0.98523 0.00016 0.00000 0.00236 0.00236 0.98759 D10 1.00871 0.00014 0.00000 -0.01445 -0.01444 0.99427 D11 -0.98949 -0.00028 0.00000 -0.02168 -0.02168 -1.01117 D12 -3.11255 -0.00025 0.00000 -0.02248 -0.02247 -3.13503 D13 -1.14351 0.00026 0.00000 -0.00921 -0.00922 -1.15274 D14 3.14147 -0.00017 0.00000 -0.01645 -0.01646 3.12501 D15 1.01841 -0.00013 0.00000 -0.01725 -0.01725 1.00115 D16 3.10757 0.00015 0.00000 -0.01196 -0.01196 3.09561 D17 1.10937 -0.00027 0.00000 -0.01919 -0.01920 1.09017 D18 -1.01370 -0.00023 0.00000 -0.01999 -0.01999 -1.03368 D19 -1.16087 0.00012 0.00000 0.00087 0.00088 -1.15999 D20 3.01410 0.00025 0.00000 0.00319 0.00319 3.01729 D21 0.93426 0.00015 0.00000 0.00145 0.00145 0.93572 D22 0.98358 -0.00017 0.00000 -0.00638 -0.00638 0.97720 D23 -1.12464 -0.00003 0.00000 -0.00406 -0.00406 -1.12871 D24 3.07871 -0.00013 0.00000 -0.00581 -0.00580 3.07291 D25 3.06504 -0.00017 0.00000 -0.00561 -0.00561 3.05943 D26 0.95682 -0.00003 0.00000 -0.00329 -0.00330 0.95352 D27 -1.12302 -0.00014 0.00000 -0.00503 -0.00504 -1.12805 D28 0.87138 -0.00005 0.00000 0.00582 0.00581 0.87719 D29 -1.22961 -0.00005 0.00000 0.00669 0.00669 -1.22292 D30 2.94043 0.00042 0.00000 0.01081 0.01081 2.95123 D31 0.88333 0.00021 0.00000 0.00202 0.00201 0.88534 D32 -1.16296 -0.00014 0.00000 -0.00426 -0.00426 -1.16722 D33 2.97844 0.00010 0.00000 0.00189 0.00187 2.98031 D34 3.03427 -0.00015 0.00000 -0.00593 -0.00593 3.02834 D35 0.98798 -0.00050 0.00000 -0.01221 -0.01219 0.97578 D36 -1.15381 -0.00025 0.00000 -0.00606 -0.00606 -1.15987 D37 -1.22898 0.00035 0.00000 0.00221 0.00222 -1.22676 D38 3.00792 0.00000 0.00000 -0.00407 -0.00405 3.00387 D39 0.86613 0.00024 0.00000 0.00209 0.00208 0.86821 D40 -3.09390 -0.00005 0.00000 -0.00699 -0.00699 -3.10089 D41 -0.91712 -0.00004 0.00000 -0.00691 -0.00692 -0.92404 D42 1.17942 -0.00040 0.00000 -0.01417 -0.01415 1.16527 D43 -0.97841 -0.00020 0.00000 -0.00779 -0.00780 -0.98621 D44 1.19838 -0.00019 0.00000 -0.00772 -0.00774 1.19063 D45 -2.98827 -0.00054 0.00000 -0.01497 -0.01497 -3.00324 D46 1.02347 0.00044 0.00000 0.00140 0.00140 1.02487 D47 -3.08293 0.00045 0.00000 0.00147 0.00147 -3.08147 D48 -0.98640 0.00009 0.00000 -0.00578 -0.00576 -0.99216 D49 -1.64958 0.00057 0.00000 0.02841 0.02841 -1.62117 D50 2.54329 0.00052 0.00000 0.02451 0.02452 2.56781 D51 0.51104 -0.00031 0.00000 0.01778 0.01777 0.52882 Item Value Threshold Converged? Maximum Force 0.020773 0.000450 NO RMS Force 0.003133 0.000300 NO Maximum Displacement 0.192156 0.001800 NO RMS Displacement 0.033238 0.001200 NO Predicted change in Energy=-1.389782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.115169 -1.779083 1.280195 2 6 0 -2.339708 -1.417147 0.274019 3 1 0 -2.017898 -2.181716 -0.433634 4 1 0 -3.417872 -1.288716 0.183174 5 6 0 -1.631388 -0.095159 0.005653 6 6 0 -0.122224 -0.272907 0.207823 7 1 0 0.231130 -1.070953 -0.448211 8 1 0 0.043383 -0.623961 1.231631 9 6 0 0.689387 0.992340 -0.025720 10 1 0 0.255893 1.814081 0.548609 11 1 0 0.654069 1.286856 -1.075779 12 6 0 2.137622 0.863544 0.388592 13 1 0 2.677147 1.798560 0.245557 14 1 0 2.252641 0.512912 1.412790 15 6 0 -1.966033 0.414862 -1.386424 16 1 0 -1.550879 -0.247896 -2.145993 17 1 0 -1.565970 1.416035 -1.538142 18 1 0 -3.046796 0.461468 -1.513888 19 8 0 -2.126336 0.906490 0.902482 20 1 0 -2.092304 0.550809 1.792021 21 8 0 2.836020 -0.083960 -0.460862 22 8 0 2.820629 -1.286431 0.049847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092614 0.000000 3 H 1.763174 1.090367 0.000000 4 H 1.772272 1.089580 1.771392 0.000000 5 C 2.166588 1.523611 2.167044 2.155833 0.000000 6 C 2.718525 2.496177 2.765609 3.448734 1.532984 7 H 2.998993 2.692708 2.508412 3.709621 2.151078 8 H 2.448676 2.687990 3.073855 3.677152 2.141848 9 C 4.153521 3.882124 4.191707 4.702810 2.563129 10 H 4.366690 4.153718 4.701203 4.822596 2.738946 11 H 4.755973 4.253974 4.425240 4.979884 2.881454 12 C 5.085732 5.026049 5.217088 5.961371 3.907837 13 H 6.069292 5.959062 6.192523 6.832600 4.712451 14 H 4.934429 5.109951 5.376598 6.075569 4.175580 15 C 3.456370 2.500592 2.766354 2.733798 1.519864 16 H 3.794960 2.801046 2.624869 3.161327 2.158562 17 H 4.295745 3.451017 3.790512 3.702452 2.161317 18 H 3.700661 2.688080 3.035127 2.465940 2.149934 19 O 2.712028 2.416564 3.366597 2.646582 1.432682 20 H 2.385558 2.497677 3.525020 2.780174 1.954694 21 O 5.515342 5.394961 5.287896 6.401359 4.491714 22 O 5.110632 5.166858 4.944353 6.239926 4.608853 6 7 8 9 10 6 C 0.000000 7 H 1.091841 0.000000 8 H 1.094919 1.748405 0.000000 9 C 1.521218 2.155382 2.147249 0.000000 10 H 2.148168 3.052487 2.540812 1.092259 0.000000 11 H 2.164054 2.476284 3.057499 1.091151 1.753610 12 C 2.535963 2.842047 2.703557 1.511830 2.114245 13 H 3.482654 3.833851 3.711827 2.162123 2.440196 14 H 2.776589 3.171508 2.491208 2.177826 2.535124 15 C 2.532643 2.813435 3.459931 3.039120 3.261766 16 H 2.753567 2.595273 3.753857 3.324535 3.844093 17 H 2.825831 3.256167 3.797794 2.748376 2.798598 18 H 3.472278 3.772105 4.273785 4.056541 4.122039 19 O 2.426931 3.360402 2.675500 2.966012 2.573706 20 H 2.658835 3.612077 2.501056 3.352154 2.942100 21 O 3.038759 2.785636 3.309827 2.440452 3.358370 22 O 3.116499 2.645751 3.090076 3.121009 4.054603 11 12 13 14 15 11 H 0.000000 12 C 2.127089 0.000000 13 H 2.469942 1.088945 0.000000 14 H 3.057352 1.088647 1.787604 0.000000 15 C 2.778815 4.493550 5.112446 5.063835 0.000000 16 H 2.891819 4.611341 5.271025 5.264079 1.090204 17 H 2.271352 4.211193 4.618652 4.909727 1.088768 18 H 3.817016 5.537083 6.135714 6.054099 1.089251 19 O 3.433490 4.295029 4.929583 4.426145 2.346591 20 H 4.038392 4.467627 5.166826 4.361628 3.183856 21 O 2.649183 1.451585 2.016966 2.051137 4.915812 22 O 3.547227 2.281148 3.094520 2.327630 5.279148 16 17 18 19 20 16 H 0.000000 17 H 1.771546 0.000000 18 H 1.772152 1.761997 0.000000 19 O 3.310130 2.555444 2.623763 0.000000 20 H 4.054507 3.480751 3.442102 0.958616 0.000000 21 O 4.702279 4.773681 6.001157 5.240676 5.455896 22 O 5.001035 5.391407 6.318788 5.477988 5.526982 21 22 21 O 0.000000 22 O 1.306521 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.105200 1.793987 -1.250104 2 6 0 -2.329050 1.417540 -0.249112 3 1 0 -2.007312 2.172064 0.469274 4 1 0 -3.407099 1.287222 -0.159600 5 6 0 -1.619875 0.092234 -0.000064 6 6 0 -0.110908 0.273698 -0.200390 7 1 0 0.242330 1.062453 0.466847 8 1 0 0.054008 0.639483 -1.219140 9 6 0 0.701509 -0.994317 0.014602 10 1 0 0.268184 -1.807981 -0.571240 11 1 0 0.666865 -1.303876 1.060348 12 6 0 2.149472 -0.858793 -0.398518 13 1 0 2.689578 -1.795464 -0.269160 14 1 0 2.263798 -0.493452 -1.417639 15 6 0 -1.953562 -0.437876 1.384719 16 1 0 -1.538400 0.214156 2.153511 17 1 0 -1.552877 -1.440898 1.521877 18 1 0 -3.034237 -0.486903 1.512020 19 8 0 -2.114713 -0.896730 -0.910923 20 1 0 -2.081310 -0.528316 -1.795287 21 8 0 2.847766 0.076824 0.464097 22 8 0 2.831467 1.286483 -0.029315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9401079 0.7807387 0.7276358 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 490.0707254554 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 490.0560020862 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r092-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006511 -0.000344 -0.001590 Ang= -0.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045900517 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075745 -0.000156633 0.000016225 2 6 -0.000546899 -0.000501164 -0.000220041 3 1 -0.000113749 -0.000043076 0.000122595 4 1 -0.000111701 -0.000261634 0.000105353 5 6 -0.000985521 0.001666524 0.000993572 6 6 -0.000014871 -0.000052557 -0.000496342 7 1 -0.000046791 -0.000065034 0.000320922 8 1 0.000192908 -0.000131128 -0.000098389 9 6 0.000302285 0.000488443 0.000589115 10 1 -0.000172331 -0.000075138 -0.000148260 11 1 0.000045621 0.000036014 0.000096124 12 6 0.002039956 -0.000072972 -0.002490038 13 1 -0.000052120 0.000368684 0.000344881 14 1 0.000026957 0.000411799 0.000210326 15 6 -0.000154387 -0.000095733 -0.000763136 16 1 -0.000062702 0.000139590 -0.000180155 17 1 -0.000316116 -0.000071022 -0.000176982 18 1 0.000006592 0.000056793 -0.000260500 19 8 0.000319804 -0.001672542 0.000087070 20 1 -0.000179372 0.000774208 0.000210852 21 8 -0.001143016 -0.003140407 0.004485871 22 8 0.001041199 0.002396985 -0.002749063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004485871 RMS 0.001012321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004647135 RMS 0.000737548 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.39D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4823D-01 Trust test= 9.26D-01 RLast= 1.16D-01 DXMaxT set to 3.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00296 0.00321 0.00348 0.00453 Eigenvalues --- 0.00834 0.01089 0.03320 0.03486 0.04325 Eigenvalues --- 0.04751 0.04849 0.05004 0.05424 0.05532 Eigenvalues --- 0.05569 0.05578 0.05675 0.05925 0.06453 Eigenvalues --- 0.08474 0.08547 0.11648 0.12300 0.12369 Eigenvalues --- 0.13771 0.15911 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16208 0.16608 Eigenvalues --- 0.21928 0.22035 0.22299 0.24758 0.28182 Eigenvalues --- 0.28984 0.29199 0.29750 0.32152 0.33753 Eigenvalues --- 0.33968 0.34023 0.34102 0.34153 0.34224 Eigenvalues --- 0.34270 0.34319 0.34348 0.34425 0.34455 Eigenvalues --- 0.35449 0.36722 0.38670 0.53239 0.56634 RFO step: Lambda=-2.11457176D-04 EMin= 2.31119485D-03 Quartic linear search produced a step of -0.06974. Iteration 1 RMS(Cart)= 0.01596679 RMS(Int)= 0.00009201 Iteration 2 RMS(Cart)= 0.00014997 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 0.00005 0.00064 -0.00120 -0.00057 2.06417 R2 2.06050 -0.00008 0.00064 -0.00158 -0.00094 2.05956 R3 2.05901 0.00007 0.00063 -0.00114 -0.00051 2.05850 R4 2.87921 0.00123 0.00157 0.00062 0.00220 2.88140 R5 2.89692 0.00218 0.00188 0.00326 0.00514 2.90207 R6 2.87213 0.00139 0.00154 0.00114 0.00269 2.87481 R7 2.70738 -0.00049 0.00169 -0.00474 -0.00305 2.70433 R8 2.06328 -0.00016 0.00059 -0.00168 -0.00109 2.06219 R9 2.06910 -0.00002 0.00063 -0.00138 -0.00076 2.06834 R10 2.87469 0.00140 0.00163 0.00103 0.00265 2.87734 R11 2.06407 -0.00007 0.00067 -0.00161 -0.00093 2.06314 R12 2.06198 -0.00008 0.00064 -0.00158 -0.00094 2.06104 R13 2.85694 0.00178 0.00156 0.00221 0.00377 2.86072 R14 2.05781 0.00024 0.00069 -0.00079 -0.00010 2.05771 R15 2.05725 0.00007 0.00058 -0.00103 -0.00046 2.05679 R16 2.74310 -0.00058 0.00178 -0.00524 -0.00346 2.73964 R17 2.06019 0.00002 0.00062 -0.00126 -0.00064 2.05955 R18 2.05747 -0.00016 0.00058 -0.00164 -0.00106 2.05641 R19 2.05839 0.00003 0.00062 -0.00125 -0.00062 2.05776 R20 1.81152 -0.00010 0.00112 -0.00253 -0.00141 1.81012 R21 2.46897 -0.00329 0.00237 -0.01001 -0.00764 2.46133 A1 1.88045 -0.00016 -0.00028 -0.00067 -0.00095 1.87950 A2 1.89566 -0.00025 -0.00026 -0.00082 -0.00109 1.89457 A3 1.93273 0.00013 0.00026 0.00006 0.00031 1.93305 A4 1.89715 -0.00021 -0.00026 -0.00042 -0.00068 1.89647 A5 1.93573 0.00012 0.00035 -0.00009 0.00025 1.93598 A6 1.92098 0.00036 0.00017 0.00186 0.00203 1.92301 A7 1.91117 0.00004 0.00019 -0.00126 -0.00107 1.91010 A8 1.92851 -0.00037 -0.00005 -0.00321 -0.00326 1.92525 A9 1.91320 -0.00005 -0.00020 -0.00086 -0.00106 1.91214 A10 1.95677 0.00023 0.00043 0.00102 0.00145 1.95822 A11 1.91624 -0.00005 -0.00007 0.00129 0.00122 1.91746 A12 1.83659 0.00020 -0.00033 0.00316 0.00282 1.83941 A13 1.90087 -0.00043 -0.00001 -0.00002 -0.00005 1.90082 A14 1.88535 -0.00041 -0.00020 -0.00160 -0.00180 1.88355 A15 1.99166 0.00152 0.00075 0.00603 0.00677 1.99844 A16 1.85306 0.00009 -0.00033 -0.00300 -0.00333 1.84973 A17 1.92092 -0.00034 0.00003 0.00036 0.00038 1.92130 A18 1.90660 -0.00052 -0.00031 -0.00245 -0.00277 1.90383 A19 1.91056 -0.00055 -0.00021 -0.00255 -0.00277 1.90780 A20 1.93368 -0.00038 0.00011 -0.00116 -0.00105 1.93263 A21 1.98030 0.00153 0.00088 0.00544 0.00632 1.98662 A22 1.86513 0.00019 -0.00031 -0.00127 -0.00158 1.86355 A23 1.87568 -0.00035 -0.00033 -0.00016 -0.00048 1.87519 A24 1.89413 -0.00050 -0.00023 -0.00064 -0.00087 1.89326 A25 1.94493 -0.00043 -0.00014 -0.00292 -0.00307 1.94186 A26 1.96760 -0.00029 0.00042 -0.00250 -0.00209 1.96551 A27 1.93492 0.00134 0.00043 0.00623 0.00665 1.94157 A28 1.92600 -0.00005 -0.00017 -0.00416 -0.00434 1.92166 A29 1.81855 -0.00023 -0.00055 0.00235 0.00181 1.82036 A30 1.86448 -0.00030 -0.00007 0.00163 0.00156 1.86604 A31 1.92868 0.00023 0.00027 0.00094 0.00120 1.92989 A32 1.93403 0.00030 0.00029 0.00118 0.00147 1.93550 A33 1.91772 0.00024 0.00012 0.00093 0.00105 1.91877 A34 1.89864 -0.00023 -0.00017 -0.00053 -0.00070 1.89794 A35 1.89897 -0.00026 -0.00023 -0.00110 -0.00134 1.89764 A36 1.88487 -0.00032 -0.00031 -0.00152 -0.00183 1.88304 A37 1.88515 0.00146 0.00084 0.00668 0.00751 1.89266 A38 1.94587 0.00465 0.00104 0.01506 0.01610 1.96197 D1 0.99451 -0.00008 -0.00020 -0.00333 -0.00353 0.99098 D2 -3.12501 0.00000 0.00044 -0.00508 -0.00464 -3.12965 D3 -1.10868 -0.00001 -0.00011 -0.00360 -0.00371 -1.11239 D4 -1.09235 -0.00003 -0.00025 -0.00247 -0.00272 -1.09507 D5 1.07131 0.00004 0.00040 -0.00422 -0.00382 1.06749 D6 3.08765 0.00004 -0.00015 -0.00274 -0.00289 3.08476 D7 3.09078 -0.00007 -0.00026 -0.00311 -0.00337 3.08741 D8 -1.02874 0.00000 0.00038 -0.00486 -0.00447 -1.03322 D9 0.98759 0.00000 -0.00016 -0.00338 -0.00354 0.98405 D10 0.99427 -0.00028 0.00101 -0.01051 -0.00951 0.98476 D11 -1.01117 0.00005 0.00151 -0.00613 -0.00462 -1.01579 D12 -3.13503 0.00002 0.00157 -0.00580 -0.00424 -3.13926 D13 -1.15274 0.00001 0.00064 -0.00621 -0.00557 -1.15831 D14 3.12501 0.00034 0.00115 -0.00183 -0.00068 3.12433 D15 1.00115 0.00031 0.00120 -0.00150 -0.00030 1.00086 D16 3.09561 -0.00034 0.00083 -0.01156 -0.01073 3.08488 D17 1.09017 -0.00001 0.00134 -0.00718 -0.00584 1.08433 D18 -1.03368 -0.00004 0.00139 -0.00685 -0.00546 -1.03914 D19 -1.15999 -0.00005 -0.00006 -0.01271 -0.01277 -1.17276 D20 3.01729 -0.00012 -0.00022 -0.01344 -0.01367 3.00363 D21 0.93572 -0.00007 -0.00010 -0.01289 -0.01299 0.92272 D22 0.97720 -0.00010 0.00044 -0.01592 -0.01548 0.96172 D23 -1.12871 -0.00017 0.00028 -0.01665 -0.01637 -1.14507 D24 3.07291 -0.00012 0.00040 -0.01610 -0.01570 3.05721 D25 3.05943 0.00008 0.00039 -0.01185 -0.01146 3.04797 D26 0.95352 0.00002 0.00023 -0.01259 -0.01235 0.94117 D27 -1.12805 0.00007 0.00035 -0.01204 -0.01168 -1.13973 D28 0.87719 0.00019 -0.00041 0.00866 0.00825 0.88544 D29 -1.22292 0.00020 -0.00047 0.00994 0.00948 -1.21344 D30 2.95123 -0.00016 -0.00075 0.00621 0.00545 2.95668 D31 0.88534 -0.00028 -0.00014 -0.02104 -0.02118 0.86416 D32 -1.16722 0.00005 0.00030 -0.01722 -0.01693 -1.18415 D33 2.98031 -0.00011 -0.00013 -0.01945 -0.01959 2.96072 D34 3.02834 -0.00001 0.00041 -0.01643 -0.01601 3.01233 D35 0.97578 0.00032 0.00085 -0.01262 -0.01177 0.96402 D36 -1.15987 0.00016 0.00042 -0.01485 -0.01443 -1.17430 D37 -1.22676 -0.00039 -0.00015 -0.02126 -0.02141 -1.24817 D38 3.00387 -0.00006 0.00028 -0.01745 -0.01716 2.98670 D39 0.86821 -0.00022 -0.00015 -0.01968 -0.01982 0.84839 D40 -3.10089 0.00036 0.00049 0.00373 0.00421 -3.09668 D41 -0.92404 -0.00027 0.00048 -0.00599 -0.00550 -0.92955 D42 1.16527 0.00008 0.00099 -0.00124 -0.00025 1.16501 D43 -0.98621 0.00038 0.00054 0.00383 0.00437 -0.98184 D44 1.19063 -0.00025 0.00054 -0.00589 -0.00534 1.18529 D45 -3.00324 0.00011 0.00104 -0.00114 -0.00009 -3.00333 D46 1.02487 0.00017 -0.00010 0.00194 0.00184 1.02671 D47 -3.08147 -0.00046 -0.00010 -0.00778 -0.00788 -3.08934 D48 -0.99216 -0.00011 0.00040 -0.00303 -0.00263 -0.99478 D49 -1.62117 -0.00009 -0.00198 0.00351 0.00153 -1.61964 D50 2.56781 -0.00013 -0.00171 0.00241 0.00069 2.56850 D51 0.52882 0.00017 -0.00124 0.00531 0.00408 0.53289 Item Value Threshold Converged? Maximum Force 0.004647 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.058115 0.001800 NO RMS Displacement 0.015962 0.001200 NO Predicted change in Energy=-1.127509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.110173 -1.786412 1.272748 2 6 0 -2.343511 -1.417274 0.271529 3 1 0 -2.028370 -2.177182 -0.443345 4 1 0 -3.422409 -1.289888 0.191843 5 6 0 -1.636402 -0.092822 0.005534 6 6 0 -0.123565 -0.273380 0.198196 7 1 0 0.223229 -1.074406 -0.456744 8 1 0 0.046079 -0.625337 1.220604 9 6 0 0.697832 0.986902 -0.037128 10 1 0 0.259041 1.813910 0.524538 11 1 0 0.673211 1.272923 -1.089323 12 6 0 2.144081 0.863346 0.392717 13 1 0 2.680385 1.799896 0.248026 14 1 0 2.247303 0.528487 1.423174 15 6 0 -1.981597 0.420186 -1.384421 16 1 0 -1.560323 -0.232261 -2.149043 17 1 0 -1.596723 1.427130 -1.533166 18 1 0 -3.062736 0.453352 -1.510076 19 8 0 -2.126434 0.901979 0.910078 20 1 0 -2.082782 0.550233 1.799958 21 8 0 2.858241 -0.089641 -0.434073 22 8 0 2.850965 -1.289712 0.072114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092313 0.000000 3 H 1.761921 1.089871 0.000000 4 H 1.771117 1.089311 1.770338 0.000000 5 C 2.167611 1.524773 2.167876 2.158124 0.000000 6 C 2.718554 2.498406 2.768450 3.451912 1.535707 7 H 2.990461 2.689999 2.507188 3.709147 2.153007 8 H 2.449538 2.690362 3.079007 3.678368 2.142594 9 C 4.158357 3.889100 4.196262 4.713023 2.572212 10 H 4.374392 4.156662 4.700836 4.826730 2.738192 11 H 4.762996 4.264938 4.429340 4.998349 2.897980 12 C 5.088649 5.035315 5.230024 5.971816 3.918702 13 H 6.071334 5.965758 6.202218 6.840615 4.719728 14 H 4.936494 5.117406 5.393135 6.080156 4.180776 15 C 3.456320 2.499882 2.762993 2.735854 1.521286 16 H 3.798206 2.806565 2.628914 3.172646 2.160425 17 H 4.296933 3.450399 3.790130 3.700131 2.163198 18 H 3.697029 2.681538 3.021181 2.462677 2.151698 19 O 2.712792 2.415327 3.364908 2.645694 1.431069 20 H 2.395540 2.505027 3.531878 2.786877 1.957736 21 O 5.520635 5.414676 5.313839 6.424868 4.516092 22 O 5.128462 5.199867 4.986101 6.274516 4.644722 6 7 8 9 10 6 C 0.000000 7 H 1.091263 0.000000 8 H 1.094519 1.745434 0.000000 9 C 1.522623 2.156459 2.146156 0.000000 10 H 2.147013 3.050667 2.545542 1.091765 0.000000 11 H 2.164165 2.472366 3.054905 1.090655 1.751785 12 C 2.544053 2.857646 2.702440 1.513826 2.115261 13 H 3.487562 3.846548 3.710421 2.161663 2.437122 14 H 2.786499 3.193780 2.493537 2.177954 2.532399 15 C 2.537319 2.820576 3.462765 3.052164 3.256847 16 H 2.752361 2.598874 3.753606 3.323523 3.826870 17 H 2.838932 3.275453 3.807186 2.774331 2.797785 18 H 3.476356 3.773741 4.276086 4.073834 4.126133 19 O 2.428936 3.360836 2.673750 2.980083 2.582779 20 H 2.661299 3.612457 2.499933 3.361158 2.950883 21 O 3.053636 2.813106 3.306536 2.446196 3.361292 22 O 3.145895 2.689060 3.102871 3.135424 4.068812 11 12 13 14 15 11 H 0.000000 12 C 2.127829 0.000000 13 H 2.468795 1.088891 0.000000 14 H 3.056892 1.088405 1.784660 0.000000 15 C 2.803971 4.513960 5.128602 5.077195 0.000000 16 H 2.894350 4.624231 5.278182 5.276124 1.089865 17 H 2.318054 4.245055 4.648145 4.931940 1.088205 18 H 3.847860 5.558746 6.155286 6.066804 1.088921 19 O 3.460234 4.301914 4.934580 4.419541 2.349005 20 H 4.057798 4.465954 5.163130 4.346501 3.188639 21 O 2.657121 1.449755 2.016740 2.050535 4.958540 22 O 3.557899 2.288695 3.099309 2.344273 5.329062 16 17 18 19 20 16 H 0.000000 17 H 1.770369 0.000000 18 H 1.770759 1.760105 0.000000 19 O 3.311375 2.554568 2.633452 0.000000 20 H 4.059541 3.480649 3.453407 0.957872 0.000000 21 O 4.741853 4.832732 6.042400 5.257095 5.460224 22 O 5.050862 5.453446 6.365018 5.502745 5.541904 21 22 21 O 0.000000 22 O 1.302478 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.096070 1.816748 -1.228050 2 6 0 -2.333541 1.423173 -0.237165 3 1 0 -2.020120 2.164690 0.497503 4 1 0 -3.412878 1.295248 -0.164608 5 6 0 -1.629015 0.091609 -0.001555 6 6 0 -0.115262 0.274932 -0.184145 7 1 0 0.230083 1.059003 0.491744 8 1 0 0.058573 0.651941 -1.196873 9 6 0 0.703743 -0.991867 0.022815 10 1 0 0.266027 -1.804108 -0.560812 11 1 0 0.674900 -1.303888 1.067486 12 6 0 2.151714 -0.859554 -0.398543 13 1 0 2.686351 -1.800103 -0.275193 14 1 0 2.259135 -0.499353 -1.419984 15 6 0 -1.979948 -0.455296 1.373964 16 1 0 -1.560707 0.177421 2.156084 17 1 0 -1.596839 -1.466121 1.499067 18 1 0 -3.061581 -0.490169 1.494806 19 8 0 -2.116910 -0.879794 -0.932304 20 1 0 -2.069555 -0.506122 -1.813011 21 8 0 2.863971 0.071686 0.454257 22 8 0 2.860007 1.283962 -0.022001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9440098 0.7730221 0.7209320 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.1881959625 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.1734868585 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r092-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004673 0.000914 0.000917 Ang= -0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046007995 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013304 -0.000145308 0.000229644 2 6 0.000060367 -0.000390014 -0.000040479 3 1 0.000006738 -0.000250202 -0.000149376 4 1 -0.000202363 0.000051285 0.000001981 5 6 -0.000299315 0.000694983 0.000652074 6 6 0.000155983 -0.000085134 -0.000072936 7 1 0.000095920 -0.000238000 -0.000151489 8 1 0.000021444 -0.000204368 0.000281837 9 6 -0.000228327 -0.000064342 -0.000051467 10 1 -0.000036492 0.000291996 0.000209919 11 1 -0.000080167 0.000127288 -0.000389736 12 6 0.000377879 -0.000810843 -0.000534707 13 1 0.000138423 0.000129563 -0.000075785 14 1 -0.000044211 -0.000000571 0.000548060 15 6 0.000118430 0.000023969 -0.000024438 16 1 0.000073023 -0.000126098 -0.000145536 17 1 0.000188713 0.000334917 -0.000046794 18 1 -0.000261680 0.000035603 -0.000113618 19 8 0.000137035 -0.000006819 -0.000834660 20 1 0.000075936 -0.000085303 0.000538698 21 8 -0.000099665 0.000180297 0.000179250 22 8 -0.000210975 0.000537101 -0.000010442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834660 RMS 0.000278416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718972 RMS 0.000204108 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.07D-04 DEPred=-1.13D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 5.8565D-01 2.3444D-01 Trust test= 9.53D-01 RLast= 7.81D-02 DXMaxT set to 3.48D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00295 0.00321 0.00352 0.00452 Eigenvalues --- 0.00827 0.01074 0.03288 0.03449 0.04308 Eigenvalues --- 0.04748 0.04845 0.04943 0.05386 0.05530 Eigenvalues --- 0.05558 0.05565 0.05665 0.05996 0.06547 Eigenvalues --- 0.08540 0.08619 0.11649 0.12357 0.12425 Eigenvalues --- 0.13797 0.15787 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16129 0.16616 Eigenvalues --- 0.21805 0.22018 0.22688 0.26902 0.28496 Eigenvalues --- 0.29153 0.29302 0.29600 0.30725 0.33748 Eigenvalues --- 0.33970 0.34013 0.34101 0.34176 0.34230 Eigenvalues --- 0.34269 0.34320 0.34349 0.34430 0.34470 Eigenvalues --- 0.35273 0.37833 0.39228 0.53647 0.54818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.53434879D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95237 0.04763 Iteration 1 RMS(Cart)= 0.00441510 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00026 0.00003 0.00063 0.00066 2.06483 R2 2.05956 0.00027 0.00004 0.00061 0.00065 2.06021 R3 2.05850 0.00021 0.00002 0.00048 0.00050 2.05900 R4 2.88140 0.00070 -0.00010 0.00255 0.00245 2.88385 R5 2.90207 0.00010 -0.00025 0.00099 0.00075 2.90281 R6 2.87481 0.00037 -0.00013 0.00151 0.00138 2.87619 R7 2.70433 -0.00032 0.00015 -0.00127 -0.00112 2.70321 R8 2.06219 0.00030 0.00005 0.00065 0.00070 2.06289 R9 2.06834 0.00033 0.00004 0.00081 0.00084 2.06919 R10 2.87734 0.00024 -0.00013 0.00110 0.00098 2.87832 R11 2.06314 0.00034 0.00004 0.00081 0.00085 2.06399 R12 2.06104 0.00041 0.00004 0.00099 0.00104 2.06207 R13 2.86072 0.00018 -0.00018 0.00105 0.00087 2.86159 R14 2.05771 0.00019 0.00000 0.00049 0.00049 2.05820 R15 2.05679 0.00051 0.00002 0.00133 0.00135 2.05814 R16 2.73964 -0.00072 0.00016 -0.00241 -0.00225 2.73739 R17 2.05955 0.00021 0.00003 0.00046 0.00049 2.06004 R18 2.05641 0.00038 0.00005 0.00089 0.00094 2.05735 R19 2.05776 0.00027 0.00003 0.00065 0.00068 2.05844 R20 1.81012 0.00054 0.00007 0.00071 0.00077 1.81089 R21 2.46133 -0.00050 0.00036 -0.00191 -0.00155 2.45978 A1 1.87950 -0.00008 0.00005 -0.00033 -0.00029 1.87922 A2 1.89457 -0.00003 0.00005 -0.00055 -0.00050 1.89408 A3 1.93305 0.00009 -0.00001 0.00059 0.00057 1.93362 A4 1.89647 -0.00004 0.00003 -0.00036 -0.00032 1.89614 A5 1.93598 0.00014 -0.00001 0.00096 0.00095 1.93693 A6 1.92301 -0.00008 -0.00010 -0.00036 -0.00046 1.92255 A7 1.91010 0.00000 0.00005 0.00008 0.00013 1.91023 A8 1.92525 0.00016 0.00016 0.00073 0.00089 1.92614 A9 1.91214 0.00009 0.00005 0.00190 0.00195 1.91409 A10 1.95822 -0.00020 -0.00007 -0.00213 -0.00220 1.95602 A11 1.91746 0.00002 -0.00006 -0.00013 -0.00019 1.91727 A12 1.83941 -0.00006 -0.00013 -0.00036 -0.00050 1.83891 A13 1.90082 0.00018 0.00000 0.00028 0.00029 1.90111 A14 1.88355 0.00014 0.00009 0.00037 0.00046 1.88401 A15 1.99844 -0.00056 -0.00032 -0.00164 -0.00196 1.99647 A16 1.84973 -0.00012 0.00016 -0.00054 -0.00038 1.84935 A17 1.92130 0.00016 -0.00002 0.00040 0.00038 1.92168 A18 1.90383 0.00024 0.00013 0.00120 0.00133 1.90516 A19 1.90780 0.00013 0.00013 0.00041 0.00055 1.90834 A20 1.93263 -0.00003 0.00005 -0.00030 -0.00025 1.93237 A21 1.98662 -0.00011 -0.00030 0.00033 0.00003 1.98664 A22 1.86355 -0.00002 0.00008 -0.00022 -0.00014 1.86341 A23 1.87519 -0.00007 0.00002 -0.00092 -0.00089 1.87430 A24 1.89326 0.00011 0.00004 0.00064 0.00068 1.89394 A25 1.94186 0.00009 0.00015 -0.00010 0.00004 1.94190 A26 1.96551 -0.00011 0.00010 -0.00101 -0.00091 1.96460 A27 1.94157 -0.00009 -0.00032 0.00060 0.00028 1.94185 A28 1.92166 -0.00001 0.00021 -0.00081 -0.00061 1.92106 A29 1.82036 -0.00004 -0.00009 -0.00029 -0.00037 1.81998 A30 1.86604 0.00018 -0.00007 0.00174 0.00166 1.86771 A31 1.92989 -0.00002 -0.00006 -0.00008 -0.00013 1.92976 A32 1.93550 -0.00006 -0.00007 -0.00022 -0.00029 1.93521 A33 1.91877 0.00014 -0.00005 0.00117 0.00112 1.91988 A34 1.89794 0.00000 0.00003 -0.00040 -0.00037 1.89757 A35 1.89764 -0.00005 0.00006 -0.00036 -0.00029 1.89734 A36 1.88304 -0.00002 0.00009 -0.00013 -0.00004 1.88299 A37 1.89266 0.00017 -0.00036 0.00200 0.00164 1.89430 A38 1.96197 -0.00069 -0.00077 -0.00042 -0.00118 1.96078 D1 0.99098 0.00009 0.00017 -0.00183 -0.00166 0.98931 D2 -3.12965 -0.00006 0.00022 -0.00397 -0.00375 -3.13341 D3 -1.11239 0.00001 0.00018 -0.00289 -0.00272 -1.11511 D4 -1.09507 0.00005 0.00013 -0.00243 -0.00230 -1.09737 D5 1.06749 -0.00010 0.00018 -0.00457 -0.00439 1.06310 D6 3.08476 -0.00003 0.00014 -0.00349 -0.00336 3.08140 D7 3.08741 0.00006 0.00016 -0.00237 -0.00221 3.08520 D8 -1.03322 -0.00009 0.00021 -0.00451 -0.00430 -1.03752 D9 0.98405 -0.00002 0.00017 -0.00343 -0.00327 0.98078 D10 0.98476 0.00000 0.00045 -0.00340 -0.00295 0.98181 D11 -1.01579 -0.00002 0.00022 -0.00310 -0.00288 -1.01867 D12 -3.13926 -0.00005 0.00020 -0.00383 -0.00362 3.14030 D13 -1.15831 -0.00006 0.00027 -0.00293 -0.00267 -1.16098 D14 3.12433 -0.00009 0.00003 -0.00264 -0.00260 3.12172 D15 1.00086 -0.00012 0.00001 -0.00336 -0.00335 0.99751 D16 3.08488 0.00013 0.00051 -0.00110 -0.00059 3.08429 D17 1.08433 0.00010 0.00028 -0.00080 -0.00052 1.08381 D18 -1.03914 0.00007 0.00026 -0.00152 -0.00127 -1.04040 D19 -1.17276 0.00005 0.00061 0.00211 0.00272 -1.17005 D20 3.00363 0.00010 0.00065 0.00281 0.00346 3.00709 D21 0.92272 0.00007 0.00062 0.00236 0.00298 0.92571 D22 0.96172 0.00002 0.00074 0.00125 0.00198 0.96371 D23 -1.14507 0.00007 0.00078 0.00195 0.00273 -1.14235 D24 3.05721 0.00004 0.00075 0.00150 0.00225 3.05946 D25 3.04797 -0.00010 0.00055 -0.00030 0.00025 3.04821 D26 0.94117 -0.00005 0.00059 0.00040 0.00099 0.94216 D27 -1.13973 -0.00008 0.00056 -0.00004 0.00051 -1.13922 D28 0.88544 0.00001 -0.00039 0.00559 0.00519 0.89064 D29 -1.21344 -0.00006 -0.00045 0.00439 0.00393 -1.20951 D30 2.95668 0.00021 -0.00026 0.00721 0.00695 2.96363 D31 0.86416 0.00005 0.00101 -0.00182 -0.00081 0.86335 D32 -1.18415 0.00001 0.00081 -0.00162 -0.00082 -1.18497 D33 2.96072 -0.00003 0.00093 -0.00247 -0.00154 2.95918 D34 3.01233 -0.00001 0.00076 -0.00233 -0.00157 3.01076 D35 0.96402 -0.00004 0.00056 -0.00214 -0.00158 0.96244 D36 -1.17430 -0.00008 0.00069 -0.00299 -0.00230 -1.17660 D37 -1.24817 0.00007 0.00102 -0.00207 -0.00105 -1.24922 D38 2.98670 0.00004 0.00082 -0.00188 -0.00106 2.98565 D39 0.84839 0.00000 0.00094 -0.00273 -0.00178 0.84661 D40 -3.09668 -0.00005 -0.00020 -0.00337 -0.00357 -3.10025 D41 -0.92955 -0.00008 0.00026 -0.00528 -0.00502 -0.93456 D42 1.16501 0.00000 0.00001 -0.00332 -0.00331 1.16170 D43 -0.98184 -0.00001 -0.00021 -0.00328 -0.00349 -0.98533 D44 1.18529 -0.00004 0.00025 -0.00519 -0.00494 1.18035 D45 -3.00333 0.00004 0.00000 -0.00323 -0.00323 -3.00656 D46 1.02671 -0.00002 -0.00009 -0.00369 -0.00377 1.02294 D47 -3.08934 -0.00005 0.00038 -0.00560 -0.00522 -3.09456 D48 -0.99478 0.00003 0.00013 -0.00364 -0.00351 -0.99830 D49 -1.61964 0.00010 -0.00007 0.00665 0.00658 -1.61306 D50 2.56850 0.00006 -0.00003 0.00663 0.00660 2.57510 D51 0.53289 0.00002 -0.00019 0.00693 0.00673 0.53962 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.016442 0.001800 NO RMS Displacement 0.004415 0.001200 NO Predicted change in Energy=-9.703710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.109862 -1.793260 1.270041 2 6 0 -2.344553 -1.420001 0.270287 3 1 0 -2.032287 -2.178473 -0.447890 4 1 0 -3.423737 -1.290989 0.193490 5 6 0 -1.636453 -0.094014 0.007159 6 6 0 -0.123183 -0.275506 0.198684 7 1 0 0.222976 -1.077209 -0.456384 8 1 0 0.047639 -0.627437 1.221384 9 6 0 0.696679 0.985889 -0.039359 10 1 0 0.257450 1.813945 0.521295 11 1 0 0.670770 1.270081 -1.092586 12 6 0 2.143593 0.865257 0.390704 13 1 0 2.679604 1.801440 0.240687 14 1 0 2.246437 0.537188 1.424134 15 6 0 -1.979118 0.422554 -1.382903 16 1 0 -1.558858 -0.230038 -2.148328 17 1 0 -1.590315 1.428818 -1.529653 18 1 0 -3.060258 0.459691 -1.510535 19 8 0 -2.124799 0.900467 0.912027 20 1 0 -2.077862 0.550958 1.803063 21 8 0 2.857677 -0.090795 -0.430509 22 8 0 2.843803 -1.288538 0.078934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092663 0.000000 3 H 1.762298 1.090215 0.000000 4 H 1.771301 1.089578 1.770630 0.000000 5 C 2.169429 1.526067 2.169959 2.159132 0.000000 6 C 2.719977 2.499897 2.772007 3.453244 1.536102 7 H 2.989215 2.690309 2.509794 3.710331 2.153839 8 H 2.452818 2.693571 3.085171 3.680668 2.143606 9 C 4.161114 3.890152 4.198493 4.713409 2.571354 10 H 4.379122 4.158345 4.703362 4.826926 2.737063 11 H 4.764240 4.264521 4.428847 4.997806 2.897150 12 C 5.092429 5.037893 5.235027 5.973564 3.918681 13 H 6.076217 5.968309 6.206107 6.842230 4.719707 14 H 4.942880 5.122416 5.402478 6.083386 4.181276 15 C 3.459051 2.502316 2.764493 2.740104 1.522016 16 H 3.799015 2.807672 2.629073 3.176083 2.161168 17 H 4.300000 3.453176 3.791847 3.705132 2.164009 18 H 3.702788 2.686410 3.024210 2.469959 2.153416 19 O 2.717455 2.417580 3.367166 2.646888 1.430476 20 H 2.404265 2.511017 3.538172 2.791930 1.958597 21 O 5.519665 5.414897 5.316997 6.425419 4.515393 22 O 5.119793 5.193548 4.984554 6.268588 4.637320 6 7 8 9 10 6 C 0.000000 7 H 1.091636 0.000000 8 H 1.094966 1.745836 0.000000 9 C 1.523140 2.157471 2.147917 0.000000 10 H 2.148200 3.052183 2.548429 1.092214 0.000000 11 H 2.164851 2.472862 3.056685 1.091203 1.752494 12 C 2.544894 2.859983 2.703922 1.514288 2.115325 13 H 3.488707 3.848058 3.713280 2.162299 2.438386 14 H 2.788780 3.199534 2.496432 2.178278 2.530078 15 C 2.536375 2.820805 3.463023 3.046694 3.250257 16 H 2.751672 2.599097 3.754160 3.318686 3.821482 17 H 2.836255 3.274156 3.805164 2.765412 2.787282 18 H 3.476831 3.775304 4.278346 4.068884 4.119408 19 O 2.428629 3.360923 2.673889 2.978787 2.581128 20 H 2.660421 3.612462 2.498943 3.358833 2.948176 21 O 3.052135 2.813420 3.303491 2.445845 3.360826 22 O 3.137448 2.683274 3.092051 3.130040 4.063288 11 12 13 14 15 11 H 0.000000 12 C 2.129140 0.000000 13 H 2.468880 1.089151 0.000000 14 H 3.058388 1.089121 1.785081 0.000000 15 C 2.797230 4.509813 5.122602 5.074240 0.000000 16 H 2.887246 4.621093 5.272461 5.275546 1.090124 17 H 2.308404 4.236442 4.637365 4.923467 1.088701 18 H 3.840831 5.555111 6.149234 6.064593 1.089281 19 O 3.459812 4.300255 4.934039 4.416099 2.348686 20 H 4.056710 4.462536 5.161221 4.340891 3.190080 21 O 2.659491 1.448566 2.015631 2.051263 4.956326 22 O 3.555427 2.286116 3.098562 2.345141 5.322158 16 17 18 19 20 16 H 0.000000 17 H 1.770749 0.000000 18 H 1.771075 1.760768 0.000000 19 O 3.311209 2.554727 2.634041 0.000000 20 H 4.061134 3.480708 3.457363 0.958282 0.000000 21 O 4.740894 4.827212 6.040815 5.254529 5.455294 22 O 5.046240 5.443618 6.359296 5.492977 5.529842 21 22 21 O 0.000000 22 O 1.301658 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095993 1.826922 -1.217130 2 6 0 -2.334949 1.424818 -0.229646 3 1 0 -2.025269 2.161850 0.511602 4 1 0 -3.414499 1.294257 -0.161043 5 6 0 -1.628554 0.091309 -0.002399 6 6 0 -0.114427 0.277417 -0.182381 7 1 0 0.229423 1.059481 0.497185 8 1 0 0.060744 0.658909 -1.193682 9 6 0 0.703863 -0.990862 0.022130 10 1 0 0.266544 -1.801966 -0.564211 11 1 0 0.673510 -1.305619 1.066511 12 6 0 2.152581 -0.858596 -0.398330 13 1 0 2.687534 -1.799069 -0.273484 14 1 0 2.259807 -0.500603 -1.421330 15 6 0 -1.977146 -0.465357 1.370604 16 1 0 -1.559717 0.164399 2.156435 17 1 0 -1.589419 -1.475700 1.489542 18 1 0 -3.058817 -0.505563 1.492690 19 8 0 -2.113658 -0.876087 -0.937857 20 1 0 -2.062910 -0.500781 -1.818127 21 8 0 2.863746 0.072692 0.453309 22 8 0 2.852519 1.284784 -0.021054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9423944 0.7742320 0.7218057 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.2753402518 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.2606257636 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r092-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001990 0.000014 -0.000394 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046018050 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014070 0.000029438 0.000034495 2 6 0.000058928 0.000036190 -0.000009069 3 1 0.000024756 0.000014426 -0.000040789 4 1 -0.000050079 0.000044673 -0.000011571 5 6 -0.000065243 0.000232131 0.000178332 6 6 0.000099231 -0.000078172 -0.000013403 7 1 0.000007830 -0.000009426 -0.000022399 8 1 0.000008624 -0.000024584 0.000025111 9 6 -0.000079964 -0.000000363 -0.000003994 10 1 0.000002883 0.000025324 0.000055448 11 1 0.000008790 -0.000015136 -0.000012039 12 6 0.000078965 -0.000217763 -0.000121412 13 1 -0.000007028 0.000049277 -0.000029360 14 1 -0.000022720 0.000025701 0.000065157 15 6 -0.000024305 -0.000018614 0.000007821 16 1 0.000013725 -0.000040853 -0.000016021 17 1 -0.000006061 0.000018369 0.000030879 18 1 -0.000046873 -0.000010420 -0.000002915 19 8 -0.000093132 -0.000120931 -0.000287290 20 1 0.000088503 -0.000064523 0.000096174 21 8 0.000045631 0.000545043 -0.000110540 22 8 -0.000056530 -0.000419785 0.000187385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545043 RMS 0.000114796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461136 RMS 0.000063069 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-05 DEPred=-9.70D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.8565D-01 7.6248D-02 Trust test= 1.04D+00 RLast= 2.54D-02 DXMaxT set to 3.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00292 0.00312 0.00353 0.00441 Eigenvalues --- 0.00762 0.01024 0.03302 0.03441 0.04289 Eigenvalues --- 0.04749 0.04849 0.04919 0.05360 0.05521 Eigenvalues --- 0.05561 0.05565 0.05658 0.06018 0.06976 Eigenvalues --- 0.08538 0.08605 0.11593 0.12307 0.12408 Eigenvalues --- 0.13761 0.15897 0.15954 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16097 0.16487 0.16665 Eigenvalues --- 0.21484 0.22027 0.22882 0.26714 0.28338 Eigenvalues --- 0.29192 0.29503 0.29979 0.30662 0.33730 Eigenvalues --- 0.33928 0.33971 0.34090 0.34145 0.34200 Eigenvalues --- 0.34263 0.34276 0.34325 0.34354 0.34462 Eigenvalues --- 0.34882 0.37771 0.38735 0.53541 0.60238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.14337322D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03904 -0.03222 -0.00681 Iteration 1 RMS(Cart)= 0.00294869 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 0.00002 0.00002 0.00014 0.00016 2.06499 R2 2.06021 0.00002 0.00002 0.00013 0.00015 2.06035 R3 2.05900 0.00006 0.00002 0.00021 0.00023 2.05923 R4 2.88385 -0.00014 0.00011 -0.00021 -0.00010 2.88375 R5 2.90281 0.00010 0.00006 0.00047 0.00053 2.90334 R6 2.87619 -0.00002 0.00007 0.00008 0.00015 2.87634 R7 2.70321 -0.00025 -0.00006 -0.00084 -0.00091 2.70230 R8 2.06289 0.00002 0.00002 0.00013 0.00015 2.06305 R9 2.06919 0.00003 0.00003 0.00018 0.00021 2.06940 R10 2.87832 -0.00003 0.00006 -0.00001 0.00005 2.87837 R11 2.06399 0.00005 0.00003 0.00022 0.00025 2.06423 R12 2.06207 0.00001 0.00003 0.00013 0.00016 2.06224 R13 2.86159 0.00004 0.00006 0.00022 0.00028 2.86187 R14 2.05820 0.00004 0.00002 0.00017 0.00019 2.05839 R15 2.05814 0.00005 0.00005 0.00030 0.00035 2.05849 R16 2.73739 -0.00013 -0.00011 -0.00069 -0.00080 2.73659 R17 2.06004 0.00004 0.00001 0.00016 0.00018 2.06022 R18 2.05735 0.00001 0.00003 0.00013 0.00015 2.05750 R19 2.05844 0.00005 0.00002 0.00020 0.00023 2.05867 R20 1.81089 0.00012 0.00002 0.00028 0.00031 1.81120 R21 2.45978 0.00046 -0.00011 0.00050 0.00039 2.46017 A1 1.87922 0.00005 -0.00002 0.00037 0.00035 1.87957 A2 1.89408 0.00003 -0.00003 0.00011 0.00008 1.89416 A3 1.93362 -0.00003 0.00002 -0.00014 -0.00011 1.93351 A4 1.89614 0.00004 -0.00002 0.00018 0.00016 1.89631 A5 1.93693 -0.00004 0.00004 -0.00012 -0.00009 1.93685 A6 1.92255 -0.00004 0.00000 -0.00037 -0.00038 1.92217 A7 1.91023 -0.00004 0.00000 -0.00037 -0.00038 1.90985 A8 1.92614 -0.00003 0.00001 -0.00038 -0.00037 1.92577 A9 1.91409 -0.00001 0.00007 -0.00020 -0.00013 1.91396 A10 1.95602 0.00006 -0.00008 0.00037 0.00030 1.95631 A11 1.91727 0.00004 0.00000 0.00058 0.00058 1.91785 A12 1.83891 -0.00002 0.00000 0.00001 0.00001 1.83892 A13 1.90111 0.00001 0.00001 0.00022 0.00023 1.90134 A14 1.88401 0.00000 0.00001 -0.00010 -0.00010 1.88391 A15 1.99647 -0.00001 -0.00003 -0.00026 -0.00029 1.99618 A16 1.84935 0.00000 -0.00004 -0.00008 -0.00012 1.84923 A17 1.92168 0.00000 0.00002 0.00018 0.00019 1.92188 A18 1.90516 0.00000 0.00003 0.00005 0.00008 1.90525 A19 1.90834 0.00001 0.00000 0.00006 0.00006 1.90840 A20 1.93237 -0.00001 -0.00002 -0.00003 -0.00004 1.93233 A21 1.98664 0.00001 0.00004 -0.00001 0.00004 1.98668 A22 1.86341 0.00002 -0.00002 0.00027 0.00026 1.86367 A23 1.87430 -0.00003 -0.00004 -0.00053 -0.00057 1.87373 A24 1.89394 0.00001 0.00002 0.00024 0.00027 1.89421 A25 1.94190 -0.00004 -0.00002 -0.00035 -0.00037 1.94153 A26 1.96460 -0.00006 -0.00005 -0.00052 -0.00057 1.96403 A27 1.94185 0.00010 0.00006 0.00062 0.00067 1.94252 A28 1.92106 0.00002 -0.00005 -0.00016 -0.00021 1.92085 A29 1.81998 -0.00002 0.00000 -0.00002 -0.00003 1.81996 A30 1.86771 0.00000 0.00008 0.00052 0.00059 1.86830 A31 1.92976 -0.00002 0.00000 -0.00010 -0.00010 1.92966 A32 1.93521 -0.00003 0.00000 -0.00020 -0.00021 1.93501 A33 1.91988 0.00000 0.00005 0.00007 0.00012 1.92001 A34 1.89757 0.00003 -0.00002 0.00024 0.00022 1.89779 A35 1.89734 0.00001 -0.00002 -0.00003 -0.00005 1.89729 A36 1.88299 0.00001 -0.00001 0.00003 0.00002 1.88301 A37 1.89430 -0.00010 0.00012 -0.00040 -0.00028 1.89402 A38 1.96078 -0.00008 0.00006 -0.00040 -0.00034 1.96045 D1 0.98931 0.00000 -0.00009 0.00027 0.00018 0.98949 D2 -3.13341 0.00003 -0.00018 0.00022 0.00005 -3.13336 D3 -1.11511 -0.00001 -0.00013 -0.00009 -0.00022 -1.11533 D4 -1.09737 -0.00001 -0.00011 -0.00003 -0.00013 -1.09750 D5 1.06310 0.00002 -0.00020 -0.00007 -0.00027 1.06283 D6 3.08140 -0.00002 -0.00015 -0.00039 -0.00054 3.08086 D7 3.08520 -0.00001 -0.00011 0.00007 -0.00004 3.08517 D8 -1.03752 0.00002 -0.00020 0.00003 -0.00017 -1.03769 D9 0.98078 -0.00002 -0.00015 -0.00029 -0.00044 0.98034 D10 0.98181 0.00000 -0.00018 0.00297 0.00279 0.98461 D11 -1.01867 0.00000 -0.00014 0.00300 0.00286 -1.01581 D12 3.14030 0.00001 -0.00017 0.00319 0.00302 -3.13987 D13 -1.16098 0.00003 -0.00014 0.00347 0.00333 -1.15765 D14 3.12172 0.00003 -0.00011 0.00350 0.00340 3.12512 D15 0.99751 0.00003 -0.00013 0.00369 0.00356 1.00106 D16 3.08429 -0.00001 -0.00010 0.00286 0.00276 3.08706 D17 1.08381 -0.00001 -0.00006 0.00289 0.00283 1.08664 D18 -1.04040 -0.00001 -0.00009 0.00307 0.00299 -1.03742 D19 -1.17005 0.00000 0.00002 -0.00115 -0.00113 -1.17118 D20 3.00709 -0.00001 0.00004 -0.00125 -0.00120 3.00588 D21 0.92571 -0.00001 0.00003 -0.00121 -0.00118 0.92453 D22 0.96371 -0.00003 -0.00003 -0.00164 -0.00167 0.96204 D23 -1.14235 -0.00004 -0.00001 -0.00174 -0.00175 -1.14409 D24 3.05946 -0.00004 -0.00002 -0.00170 -0.00172 3.05774 D25 3.04821 0.00003 -0.00007 -0.00073 -0.00080 3.04741 D26 0.94216 0.00002 -0.00005 -0.00083 -0.00087 0.94129 D27 -1.13922 0.00003 -0.00006 -0.00079 -0.00085 -1.14007 D28 0.89064 0.00004 0.00026 0.00450 0.00476 0.89539 D29 -1.20951 0.00008 0.00022 0.00472 0.00494 -1.20457 D30 2.96363 0.00000 0.00031 0.00396 0.00427 2.96790 D31 0.86335 0.00000 -0.00018 -0.00303 -0.00321 0.86014 D32 -1.18497 -0.00002 -0.00015 -0.00338 -0.00353 -1.18850 D33 2.95918 -0.00003 -0.00019 -0.00368 -0.00387 2.95531 D34 3.01076 0.00001 -0.00017 -0.00279 -0.00296 3.00780 D35 0.96244 -0.00001 -0.00014 -0.00314 -0.00329 0.95915 D36 -1.17660 -0.00002 -0.00019 -0.00344 -0.00363 -1.18023 D37 -1.24922 0.00001 -0.00019 -0.00276 -0.00295 -1.25217 D38 2.98565 -0.00001 -0.00016 -0.00311 -0.00327 2.98238 D39 0.84661 -0.00002 -0.00020 -0.00341 -0.00361 0.84300 D40 -3.10025 0.00001 -0.00011 -0.00141 -0.00152 -3.10177 D41 -0.93456 -0.00003 -0.00023 -0.00228 -0.00251 -0.93708 D42 1.16170 0.00000 -0.00013 -0.00154 -0.00167 1.16003 D43 -0.98533 0.00001 -0.00011 -0.00172 -0.00183 -0.98716 D44 1.18035 -0.00003 -0.00023 -0.00259 -0.00282 1.17753 D45 -3.00656 0.00000 -0.00013 -0.00185 -0.00198 -3.00854 D46 1.02294 0.00001 -0.00013 -0.00155 -0.00169 1.02125 D47 -3.09456 -0.00003 -0.00026 -0.00242 -0.00268 -3.09725 D48 -0.99830 0.00000 -0.00016 -0.00169 -0.00184 -1.00014 D49 -1.61306 0.00003 0.00027 0.00454 0.00480 -1.60826 D50 2.57510 0.00004 0.00026 0.00465 0.00492 2.58002 D51 0.53962 0.00002 0.00029 0.00461 0.00491 0.54453 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.013416 0.001800 NO RMS Displacement 0.002949 0.001200 NO Predicted change in Energy=-1.484872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.107942 -1.792630 1.270431 2 6 0 -2.344202 -1.419572 0.270879 3 1 0 -2.033446 -2.178178 -0.447929 4 1 0 -3.423545 -1.289811 0.195888 5 6 0 -1.636170 -0.093885 0.006379 6 6 0 -0.122431 -0.276421 0.195459 7 1 0 0.222859 -1.076512 -0.462170 8 1 0 0.049527 -0.631242 1.217088 9 6 0 0.697153 0.985656 -0.040083 10 1 0 0.256798 1.813001 0.520992 11 1 0 0.672712 1.270839 -1.093166 12 6 0 2.143492 0.865560 0.392584 13 1 0 2.679303 1.801993 0.242692 14 1 0 2.244003 0.539079 1.426942 15 6 0 -1.981284 0.422119 -1.383371 16 1 0 -1.561464 -0.230382 -2.149251 17 1 0 -1.593527 1.428796 -1.530661 18 1 0 -3.062739 0.458282 -1.509629 19 8 0 -2.122964 0.900531 0.911399 20 1 0 -2.070762 0.552504 1.802895 21 8 0 2.859701 -0.090623 -0.425873 22 8 0 2.840271 -1.289076 0.082246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092747 0.000000 3 H 1.762657 1.090292 0.000000 4 H 1.771521 1.089699 1.770896 0.000000 5 C 2.169362 1.526013 2.169908 2.158904 0.000000 6 C 2.719689 2.499749 2.771751 3.453160 1.536383 7 H 2.991215 2.691627 2.510933 3.711442 2.154317 8 H 2.450783 2.691972 3.082867 3.679510 2.143862 9 C 4.159913 3.889943 4.199089 4.713129 2.571373 10 H 4.376554 4.156595 4.702503 4.824734 2.735757 11 H 4.764816 4.266228 4.431178 4.999792 2.898691 12 C 5.090312 5.037463 5.236182 5.972957 3.918613 13 H 6.074148 5.967820 6.207151 6.841506 4.719481 14 H 4.939715 5.120978 5.403258 6.081237 4.180237 15 C 3.458876 2.502015 2.763931 2.739504 1.522094 16 H 3.799143 2.807825 2.628911 3.176384 2.161239 17 H 4.299805 3.452862 3.791582 3.704154 2.163993 18 H 3.702294 2.685673 3.022842 2.468764 2.153664 19 O 2.717029 2.417041 3.366635 2.645953 1.429997 20 H 2.405110 2.512155 3.538958 2.794033 1.958101 21 O 5.518310 5.415918 5.319893 6.426805 4.516603 22 O 5.113723 5.189545 4.982440 6.264848 4.633871 6 7 8 9 10 6 C 0.000000 7 H 1.091717 0.000000 8 H 1.095077 1.745914 0.000000 9 C 1.523167 2.157695 2.148083 0.000000 10 H 2.148365 3.052383 2.549870 1.092345 0.000000 11 H 2.164907 2.471959 3.056722 1.091288 1.752835 12 C 2.545071 2.862005 2.702760 1.514437 2.115124 13 H 3.488804 3.849251 3.712924 2.162241 2.438464 14 H 2.789552 3.203732 2.495880 2.178150 2.528361 15 C 2.536927 2.820063 3.463547 3.048938 3.251179 16 H 2.751472 2.597304 3.753428 3.320947 3.822524 17 H 2.837494 3.273759 3.807034 2.768648 2.789372 18 H 3.477431 3.774642 4.278814 4.071177 4.120438 19 O 2.428974 3.361291 2.675723 2.977520 2.578426 20 H 2.658376 3.611774 2.498010 3.353438 2.941031 21 O 3.051833 2.815356 3.299798 2.446185 3.360870 22 O 3.133033 2.681868 3.083645 3.127671 4.060753 11 12 13 14 15 11 H 0.000000 12 C 2.129529 0.000000 13 H 2.468410 1.089252 0.000000 14 H 3.058655 1.089307 1.785185 0.000000 15 C 2.801472 4.512697 5.125350 5.075883 0.000000 16 H 2.891457 4.624792 5.275988 5.278523 1.090219 17 H 2.313481 4.240449 4.641243 4.926017 1.088783 18 H 3.845424 5.557799 6.152011 6.065599 1.089401 19 O 3.459944 4.298027 4.931691 4.412123 2.348387 20 H 4.053373 4.454988 5.153502 4.331134 3.190188 21 O 2.661161 1.448141 2.015321 2.051471 4.961335 22 O 3.554303 2.285665 3.099413 2.346464 5.321994 16 17 18 19 20 16 H 0.000000 17 H 1.771031 0.000000 18 H 1.771215 1.760944 0.000000 19 O 3.310865 2.554021 2.634414 0.000000 20 H 4.061004 3.479689 3.459149 0.958443 0.000000 21 O 4.747237 4.833262 6.045752 5.253345 5.448898 22 O 5.047344 5.444893 6.358684 5.487766 5.519991 21 22 21 O 0.000000 22 O 1.301865 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.093049 1.827054 -1.217518 2 6 0 -2.334500 1.424305 -0.230811 3 1 0 -2.027120 2.160854 0.511988 4 1 0 -3.414255 1.292898 -0.165198 5 6 0 -1.628285 0.090924 -0.002620 6 6 0 -0.113544 0.278284 -0.178491 7 1 0 0.228695 1.058117 0.504576 8 1 0 0.063711 0.663500 -1.188137 9 6 0 0.704391 -0.990703 0.023227 10 1 0 0.266590 -1.800626 -0.564629 11 1 0 0.674517 -1.307330 1.067145 12 6 0 2.152945 -0.858415 -0.398332 13 1 0 2.687660 -1.799193 -0.273891 14 1 0 2.258808 -0.501109 -1.421911 15 6 0 -1.980615 -0.466355 1.369267 16 1 0 -1.564448 0.162670 2.156484 17 1 0 -1.593964 -1.477192 1.488253 18 1 0 -3.062708 -0.505742 1.488919 19 8 0 -2.110841 -0.875655 -0.939506 20 1 0 -2.054003 -0.501073 -1.819888 21 8 0 2.865338 0.072429 0.452044 22 8 0 2.848905 1.285592 -0.019992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9427132 0.7745219 0.7220114 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.3063405327 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.2916237494 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r092-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 0.000251 -0.000105 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046019696 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009051 0.000023598 -0.000029331 2 6 -0.000010868 -0.000013429 -0.000002441 3 1 0.000002259 0.000025519 0.000013991 4 1 0.000025208 0.000000186 -0.000001180 5 6 0.000020996 0.000009894 -0.000025230 6 6 -0.000008881 -0.000010240 0.000029434 7 1 -0.000037418 0.000038841 0.000024202 8 1 -0.000001065 0.000011724 -0.000033553 9 6 -0.000032096 0.000012522 -0.000018135 10 1 0.000015115 -0.000039405 -0.000010512 11 1 -0.000003372 -0.000012495 0.000040325 12 6 -0.000016874 -0.000021076 0.000016896 13 1 -0.000018485 -0.000012405 -0.000017290 14 1 -0.000003353 0.000022422 -0.000054000 15 6 0.000036544 0.000003145 -0.000018787 16 1 -0.000016623 0.000011611 0.000020718 17 1 0.000002808 -0.000026235 0.000012339 18 1 0.000030942 -0.000003668 0.000019430 19 8 -0.000075019 -0.000046698 0.000038446 20 1 0.000042253 0.000014546 -0.000027692 21 8 0.000075231 0.000308706 -0.000092534 22 8 -0.000018252 -0.000297063 0.000114904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308706 RMS 0.000061399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319470 RMS 0.000038811 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-06 DEPred=-1.48D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.8565D-01 5.8950D-02 Trust test= 1.11D+00 RLast= 1.96D-02 DXMaxT set to 3.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00232 0.00295 0.00314 0.00393 0.00424 Eigenvalues --- 0.00606 0.00968 0.03368 0.03432 0.04252 Eigenvalues --- 0.04754 0.04847 0.04895 0.05362 0.05523 Eigenvalues --- 0.05562 0.05568 0.05658 0.06019 0.07022 Eigenvalues --- 0.08546 0.08603 0.11591 0.12296 0.12416 Eigenvalues --- 0.13770 0.15835 0.15993 0.15997 0.16000 Eigenvalues --- 0.16000 0.16046 0.16146 0.16448 0.16871 Eigenvalues --- 0.20601 0.22081 0.22826 0.26884 0.28646 Eigenvalues --- 0.29215 0.29652 0.30548 0.31220 0.33750 Eigenvalues --- 0.33970 0.34014 0.34098 0.34184 0.34248 Eigenvalues --- 0.34270 0.34323 0.34347 0.34449 0.34550 Eigenvalues --- 0.36642 0.38257 0.39184 0.52506 0.59588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.08363790D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12621 -0.06428 -0.06001 -0.00191 Iteration 1 RMS(Cart)= 0.00306465 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06499 -0.00004 0.00006 -0.00006 0.00000 2.06500 R2 2.06035 -0.00003 0.00006 -0.00003 0.00002 2.06038 R3 2.05923 -0.00002 0.00006 0.00000 0.00006 2.05930 R4 2.88375 -0.00004 0.00014 -0.00012 0.00002 2.88377 R5 2.90334 -0.00005 0.00012 0.00005 0.00018 2.90352 R6 2.87634 -0.00005 0.00011 -0.00008 0.00003 2.87637 R7 2.70230 0.00000 -0.00019 -0.00031 -0.00050 2.70181 R8 2.06305 -0.00005 0.00006 -0.00012 -0.00006 2.06299 R9 2.06940 -0.00004 0.00008 -0.00004 0.00004 2.06944 R10 2.87837 -0.00003 0.00007 -0.00006 0.00002 2.87838 R11 2.06423 -0.00004 0.00008 -0.00004 0.00004 2.06427 R12 2.06224 -0.00004 0.00008 -0.00007 0.00001 2.06225 R13 2.86187 0.00001 0.00010 0.00017 0.00027 2.86214 R14 2.05839 -0.00002 0.00005 0.00002 0.00007 2.05846 R15 2.05849 -0.00006 0.00013 -0.00005 0.00007 2.05856 R16 2.73659 0.00001 -0.00025 -0.00025 -0.00050 2.73609 R17 2.06022 -0.00003 0.00005 -0.00002 0.00003 2.06024 R18 2.05750 -0.00002 0.00008 -0.00002 0.00006 2.05756 R19 2.05867 -0.00003 0.00007 -0.00002 0.00005 2.05872 R20 1.81120 -0.00003 0.00008 0.00005 0.00013 1.81133 R21 2.46017 0.00032 -0.00006 0.00064 0.00058 2.46074 A1 1.87957 0.00001 0.00003 0.00019 0.00021 1.87979 A2 1.89416 0.00000 -0.00002 0.00003 0.00001 1.89416 A3 1.93351 -0.00001 0.00002 -0.00010 -0.00008 1.93343 A4 1.89631 0.00001 0.00000 0.00011 0.00011 1.89642 A5 1.93685 -0.00001 0.00005 -0.00009 -0.00004 1.93681 A6 1.92217 0.00000 -0.00007 -0.00012 -0.00019 1.92198 A7 1.90985 0.00002 -0.00004 -0.00008 -0.00012 1.90973 A8 1.92577 0.00001 0.00000 -0.00011 -0.00011 1.92566 A9 1.91396 -0.00003 0.00010 -0.00017 -0.00007 1.91389 A10 1.95631 -0.00004 -0.00010 -0.00020 -0.00029 1.95602 A11 1.91785 0.00002 0.00006 0.00038 0.00045 1.91830 A12 1.83892 0.00002 -0.00002 0.00018 0.00016 1.83908 A13 1.90134 -0.00001 0.00005 -0.00025 -0.00020 1.90114 A14 1.88391 0.00002 0.00001 0.00024 0.00025 1.88416 A15 1.99618 -0.00003 -0.00015 -0.00025 -0.00040 1.99579 A16 1.84923 0.00000 -0.00004 0.00003 -0.00002 1.84921 A17 1.92188 0.00001 0.00005 -0.00008 -0.00003 1.92185 A18 1.90525 0.00002 0.00009 0.00034 0.00043 1.90568 A19 1.90840 -0.00003 0.00004 -0.00021 -0.00017 1.90823 A20 1.93233 -0.00002 -0.00002 -0.00008 -0.00010 1.93222 A21 1.98668 0.00007 0.00002 0.00045 0.00046 1.98714 A22 1.86367 0.00001 0.00002 0.00006 0.00008 1.86375 A23 1.87373 -0.00002 -0.00013 -0.00036 -0.00048 1.87324 A24 1.89421 -0.00002 0.00007 0.00010 0.00018 1.89439 A25 1.94153 -0.00003 -0.00005 -0.00038 -0.00044 1.94109 A26 1.96403 -0.00002 -0.00013 -0.00027 -0.00040 1.96363 A27 1.94252 0.00011 0.00012 0.00082 0.00093 1.94346 A28 1.92085 0.00002 -0.00007 -0.00011 -0.00018 1.92066 A29 1.81996 -0.00004 -0.00002 -0.00021 -0.00023 1.81972 A30 1.86830 -0.00003 0.00018 0.00019 0.00037 1.86867 A31 1.92966 0.00000 -0.00002 0.00002 0.00000 1.92966 A32 1.93501 -0.00001 -0.00004 -0.00014 -0.00019 1.93482 A33 1.92001 -0.00002 0.00009 -0.00009 0.00000 1.92001 A34 1.89779 0.00001 0.00000 0.00012 0.00013 1.89792 A35 1.89729 0.00001 -0.00003 0.00001 -0.00002 1.89727 A36 1.88301 0.00002 0.00000 0.00008 0.00008 1.88309 A37 1.89402 -0.00002 0.00008 -0.00016 -0.00008 1.89394 A38 1.96045 0.00000 -0.00009 0.00003 -0.00006 1.96039 D1 0.98949 0.00002 -0.00009 0.00120 0.00111 0.99060 D2 -3.13336 -0.00001 -0.00024 0.00082 0.00059 -3.13277 D3 -1.11533 0.00000 -0.00020 0.00088 0.00068 -1.11465 D4 -1.09750 0.00002 -0.00016 0.00108 0.00092 -1.09658 D5 1.06283 -0.00001 -0.00031 0.00071 0.00040 1.06323 D6 3.08086 0.00000 -0.00028 0.00077 0.00049 3.08135 D7 3.08517 0.00002 -0.00015 0.00109 0.00094 3.08611 D8 -1.03769 -0.00001 -0.00030 0.00071 0.00042 -1.03727 D9 0.98034 0.00000 -0.00026 0.00077 0.00051 0.98085 D10 0.98461 0.00000 0.00015 -0.00356 -0.00341 0.98120 D11 -1.01581 0.00000 0.00017 -0.00359 -0.00342 -1.01923 D12 -3.13987 -0.00002 0.00015 -0.00404 -0.00389 3.13943 D13 -1.15765 0.00000 0.00024 -0.00324 -0.00299 -1.16064 D14 3.12512 0.00000 0.00027 -0.00326 -0.00300 3.12212 D15 1.00106 -0.00002 0.00024 -0.00371 -0.00347 0.99759 D16 3.08706 -0.00001 0.00029 -0.00358 -0.00329 3.08377 D17 1.08664 -0.00001 0.00031 -0.00361 -0.00330 1.08334 D18 -1.03742 -0.00003 0.00029 -0.00406 -0.00377 -1.04119 D19 -1.17118 0.00000 0.00000 0.00093 0.00093 -1.17025 D20 3.00588 0.00000 0.00004 0.00085 0.00089 3.00677 D21 0.92453 0.00000 0.00001 0.00090 0.00091 0.92544 D22 0.96204 0.00000 -0.00012 0.00061 0.00050 0.96253 D23 -1.14409 0.00000 -0.00008 0.00054 0.00046 -1.14363 D24 3.05774 0.00000 -0.00011 0.00059 0.00048 3.05822 D25 3.04741 0.00001 -0.00011 0.00108 0.00097 3.04839 D26 0.94129 0.00001 -0.00007 0.00101 0.00094 0.94222 D27 -1.14007 0.00001 -0.00010 0.00105 0.00095 -1.13911 D28 0.89539 0.00002 0.00094 0.00399 0.00493 0.90032 D29 -1.20457 0.00001 0.00089 0.00396 0.00484 -1.19973 D30 2.96790 0.00004 0.00098 0.00388 0.00486 2.97276 D31 0.86014 0.00001 -0.00050 -0.00095 -0.00144 0.85870 D32 -1.18850 0.00002 -0.00053 -0.00085 -0.00138 -1.18988 D33 2.95531 0.00001 -0.00062 -0.00125 -0.00187 2.95343 D34 3.00780 -0.00002 -0.00050 -0.00152 -0.00202 3.00577 D35 0.95915 -0.00001 -0.00053 -0.00143 -0.00196 0.95719 D36 -1.18023 -0.00002 -0.00063 -0.00183 -0.00246 -1.18268 D37 -1.25217 0.00000 -0.00048 -0.00134 -0.00181 -1.25398 D38 2.98238 0.00001 -0.00051 -0.00124 -0.00175 2.98062 D39 0.84300 0.00000 -0.00060 -0.00164 -0.00225 0.84075 D40 -3.10177 0.00001 -0.00040 -0.00039 -0.00079 -3.10256 D41 -0.93708 -0.00001 -0.00064 -0.00103 -0.00166 -0.93874 D42 1.16003 0.00001 -0.00042 -0.00039 -0.00081 1.15922 D43 -0.98716 0.00001 -0.00044 -0.00061 -0.00105 -0.98821 D44 1.17753 -0.00001 -0.00067 -0.00125 -0.00193 1.17561 D45 -3.00854 0.00001 -0.00045 -0.00062 -0.00107 -3.00961 D46 1.02125 0.00000 -0.00044 -0.00067 -0.00111 1.02013 D47 -3.09725 -0.00002 -0.00068 -0.00131 -0.00199 -3.09923 D48 -1.00014 0.00000 -0.00045 -0.00068 -0.00113 -1.00127 D49 -1.60826 0.00001 0.00102 0.00312 0.00414 -1.60412 D50 2.58002 0.00001 0.00103 0.00328 0.00431 2.58433 D51 0.54453 0.00002 0.00104 0.00342 0.00447 0.54900 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011454 0.001800 NO RMS Displacement 0.003064 0.001200 NO Predicted change in Energy=-7.286871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.108606 -1.794800 1.268442 2 6 0 -2.344235 -1.420382 0.269247 3 1 0 -2.032830 -2.177761 -0.450593 4 1 0 -3.423567 -1.290549 0.193729 5 6 0 -1.636342 -0.094105 0.007270 6 6 0 -0.122491 -0.277097 0.195757 7 1 0 0.221844 -1.078237 -0.461045 8 1 0 0.050153 -0.630631 1.217741 9 6 0 0.697102 0.984434 -0.042710 10 1 0 0.256266 1.813115 0.516051 11 1 0 0.673026 1.266793 -1.096569 12 6 0 2.143349 0.866451 0.391342 13 1 0 2.678550 1.802737 0.238114 14 1 0 2.242890 0.544678 1.427309 15 6 0 -1.981264 0.424167 -1.381702 16 1 0 -1.561934 -0.227488 -2.148590 17 1 0 -1.592819 1.430848 -1.527355 18 1 0 -3.062732 0.461196 -1.507810 19 8 0 -2.123426 0.898357 0.913863 20 1 0 -2.067171 0.550264 1.805162 21 8 0 2.861389 -0.092134 -0.422219 22 8 0 2.838193 -1.289828 0.088307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092749 0.000000 3 H 1.762806 1.090305 0.000000 4 H 1.771553 1.089733 1.771002 0.000000 5 C 2.169320 1.526026 2.169900 2.158800 0.000000 6 C 2.720061 2.499730 2.771225 3.453143 1.536477 7 H 2.989245 2.689824 2.508509 3.709829 2.154227 8 H 2.453182 2.693779 3.084764 3.681145 2.144147 9 C 4.161161 3.889755 4.197426 4.712894 2.571130 10 H 4.379014 4.156805 4.701219 4.824707 2.734650 11 H 4.764883 4.265001 4.427629 4.998694 2.898911 12 C 5.092218 5.038147 5.236082 5.973463 3.918704 13 H 6.076242 5.968068 6.206109 6.841508 4.719067 14 H 4.943067 5.122918 5.405550 6.082641 4.180071 15 C 3.458799 2.501948 2.763992 2.739064 1.522111 16 H 3.798872 2.807299 2.628403 3.175254 2.161264 17 H 4.299689 3.452813 3.791449 3.704021 2.163897 18 H 3.702358 2.685983 3.023657 2.468613 2.153698 19 O 2.716439 2.416783 3.366371 2.645803 1.429735 20 H 2.406057 2.513812 3.540019 2.797342 1.957866 21 O 5.518900 5.416723 5.320153 6.427773 4.518191 22 O 5.110629 5.187229 4.980532 6.262647 4.632255 6 7 8 9 10 6 C 0.000000 7 H 1.091687 0.000000 8 H 1.095100 1.745896 0.000000 9 C 1.523175 2.157658 2.148422 0.000000 10 H 2.148263 3.052183 2.550833 1.092365 0.000000 11 H 2.164845 2.471158 3.056832 1.091295 1.752911 12 C 2.545581 2.863662 2.702898 1.514579 2.114901 13 H 3.489030 3.850226 3.713411 2.162086 2.438199 14 H 2.790530 3.206924 2.496671 2.178027 2.527054 15 C 2.536767 2.821083 3.463576 3.046382 3.246103 16 H 2.751440 2.598739 3.754136 3.317640 3.817096 17 H 2.836910 3.274985 3.805865 2.765356 2.782220 18 H 3.477390 3.775449 4.279109 4.068987 4.115756 19 O 2.429220 3.361189 2.674807 2.979567 2.580304 20 H 2.656405 3.609335 2.494521 3.353258 2.941931 21 O 3.052809 2.817997 3.298863 2.446869 3.361100 22 O 3.130945 2.681760 3.079501 3.126292 4.059257 11 12 13 14 15 11 H 0.000000 12 C 2.129789 0.000000 13 H 2.467942 1.089289 0.000000 14 H 3.058739 1.089345 1.785132 0.000000 15 C 2.799389 4.511290 5.122316 5.074302 0.000000 16 H 2.886983 4.623535 5.272558 5.278255 1.090234 17 H 2.312259 4.237793 4.636785 4.922194 1.088812 18 H 3.843696 5.556464 6.149008 6.063953 1.089425 19 O 3.463773 4.298769 4.932901 4.410605 2.348336 20 H 4.054890 4.452789 5.152299 4.326595 3.190515 21 O 2.662774 1.447878 2.014947 2.051541 4.963715 22 O 3.553617 2.285646 3.100305 2.347919 5.322205 16 17 18 19 20 16 H 0.000000 17 H 1.771148 0.000000 18 H 1.771237 1.761038 0.000000 19 O 3.310803 2.554336 2.633991 0.000000 20 H 4.061074 3.479383 3.460471 0.958513 0.000000 21 O 4.750207 4.835367 6.048132 5.254957 5.446522 22 O 5.049098 5.444842 6.358820 5.485194 5.513267 21 22 21 O 0.000000 22 O 1.302170 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.093070 1.832949 -1.209033 2 6 0 -2.334332 1.425405 -0.224248 3 1 0 -2.026643 2.158090 0.522254 4 1 0 -3.414108 1.293682 -0.159057 5 6 0 -1.628345 0.090728 -0.002946 6 6 0 -0.113415 0.279135 -0.176871 7 1 0 0.227566 1.057651 0.508277 8 1 0 0.064981 0.666604 -1.185477 9 6 0 0.704422 -0.990104 0.023718 10 1 0 0.266391 -1.799377 -0.564897 11 1 0 0.674439 -1.307583 1.067381 12 6 0 2.153080 -0.858410 -0.398180 13 1 0 2.687109 -1.799583 -0.273453 14 1 0 2.258441 -0.502178 -1.422226 15 6 0 -1.981096 -0.473585 1.365973 16 1 0 -1.565779 0.151803 2.156549 17 1 0 -1.593802 -1.484783 1.479965 18 1 0 -3.063256 -0.514249 1.484821 19 8 0 -2.110760 -0.870563 -0.944932 20 1 0 -2.049472 -0.492848 -1.823751 21 8 0 2.866949 0.072017 0.450964 22 8 0 2.846975 1.286147 -0.019285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9430059 0.7746079 0.7220171 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.3124987432 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.2977783159 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r092-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001646 0.000033 -0.000045 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046020346 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008508 0.000011201 -0.000038718 2 6 -0.000038786 -0.000002233 -0.000001745 3 1 -0.000010890 0.000021370 0.000029521 4 1 0.000045824 -0.000018669 0.000013103 5 6 0.000070423 -0.000152975 -0.000126709 6 6 -0.000045262 0.000033838 0.000003033 7 1 -0.000017377 0.000033111 0.000022898 8 1 -0.000011479 0.000025394 -0.000049477 9 6 0.000048528 -0.000018291 0.000016345 10 1 0.000016070 -0.000025910 -0.000016018 11 1 0.000008516 -0.000021109 0.000056464 12 6 -0.000086948 0.000085589 0.000103705 13 1 -0.000014913 -0.000036926 -0.000006113 14 1 0.000010930 0.000002334 -0.000076450 15 6 0.000005959 0.000031945 0.000001446 16 1 -0.000015091 0.000024351 0.000028657 17 1 -0.000025373 -0.000047198 -0.000007316 18 1 0.000046979 -0.000005592 0.000020821 19 8 -0.000033860 0.000041085 0.000147478 20 1 0.000017513 0.000038867 -0.000087343 21 8 0.000053122 0.000026635 -0.000064497 22 8 -0.000015377 -0.000046815 0.000030912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152975 RMS 0.000048387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100222 RMS 0.000027080 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.50D-07 DEPred=-7.29D-07 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.72D-02 DXMaxT set to 3.48D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00238 0.00291 0.00323 0.00392 0.00429 Eigenvalues --- 0.00528 0.00949 0.03424 0.03468 0.04477 Eigenvalues --- 0.04766 0.04852 0.04904 0.05419 0.05527 Eigenvalues --- 0.05569 0.05575 0.05661 0.06025 0.07109 Eigenvalues --- 0.08548 0.08602 0.11679 0.12284 0.12421 Eigenvalues --- 0.13785 0.15961 0.15993 0.15994 0.16000 Eigenvalues --- 0.16009 0.16040 0.16394 0.16502 0.16974 Eigenvalues --- 0.21036 0.22119 0.23371 0.26994 0.28545 Eigenvalues --- 0.29223 0.29671 0.30304 0.31200 0.33765 Eigenvalues --- 0.33972 0.34009 0.34119 0.34182 0.34248 Eigenvalues --- 0.34268 0.34324 0.34348 0.34485 0.34568 Eigenvalues --- 0.36474 0.38112 0.41695 0.53604 0.55984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.46069153D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87553 0.24348 -0.15898 0.03339 0.00657 Iteration 1 RMS(Cart)= 0.00117117 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06500 -0.00004 0.00000 -0.00009 -0.00009 2.06491 R2 2.06038 -0.00004 -0.00001 -0.00007 -0.00008 2.06030 R3 2.05930 -0.00005 0.00000 -0.00010 -0.00010 2.05920 R4 2.88377 -0.00001 -0.00013 0.00014 0.00001 2.88378 R5 2.90352 -0.00006 -0.00002 -0.00013 -0.00015 2.90337 R6 2.87637 -0.00004 -0.00006 -0.00005 -0.00011 2.87626 R7 2.70181 0.00010 0.00002 0.00013 0.00015 2.70195 R8 2.06299 -0.00004 0.00000 -0.00011 -0.00011 2.06288 R9 2.06944 -0.00006 -0.00001 -0.00011 -0.00012 2.06932 R10 2.87838 -0.00003 -0.00005 -0.00002 -0.00007 2.87831 R11 2.06427 -0.00003 0.00000 -0.00007 -0.00007 2.06420 R12 2.06225 -0.00006 -0.00002 -0.00011 -0.00013 2.06212 R13 2.86214 -0.00006 -0.00006 -0.00005 -0.00011 2.86203 R14 2.05846 -0.00004 -0.00001 -0.00007 -0.00008 2.05838 R15 2.05856 -0.00007 -0.00002 -0.00013 -0.00015 2.05841 R16 2.73609 0.00005 0.00008 -0.00004 0.00004 2.73613 R17 2.06024 -0.00004 0.00000 -0.00009 -0.00009 2.06016 R18 2.05756 -0.00005 -0.00002 -0.00008 -0.00010 2.05746 R19 2.05872 -0.00005 0.00000 -0.00010 -0.00010 2.05861 R20 1.81133 -0.00009 0.00000 -0.00011 -0.00011 1.81122 R21 2.46074 0.00006 0.00009 0.00012 0.00021 2.46095 A1 1.87979 0.00000 0.00003 -0.00006 -0.00002 1.87976 A2 1.89416 -0.00001 0.00004 -0.00010 -0.00007 1.89410 A3 1.93343 0.00000 -0.00003 -0.00002 -0.00005 1.93338 A4 1.89642 -0.00001 0.00002 0.00000 0.00002 1.89644 A5 1.93681 0.00001 -0.00004 0.00008 0.00004 1.93684 A6 1.92198 0.00002 -0.00002 0.00009 0.00008 1.92206 A7 1.90973 0.00000 -0.00003 0.00010 0.00007 1.90980 A8 1.92566 -0.00001 -0.00004 0.00013 0.00009 1.92575 A9 1.91389 0.00001 -0.00008 0.00007 -0.00001 1.91389 A10 1.95602 0.00002 0.00015 -0.00006 0.00009 1.95611 A11 1.91830 -0.00003 0.00001 -0.00021 -0.00019 1.91810 A12 1.83908 0.00000 -0.00002 -0.00004 -0.00006 1.83902 A13 1.90114 -0.00002 0.00004 -0.00008 -0.00004 1.90110 A14 1.88416 -0.00002 -0.00005 -0.00004 -0.00009 1.88407 A15 1.99579 0.00006 0.00005 0.00007 0.00012 1.99591 A16 1.84921 0.00001 0.00003 -0.00001 0.00002 1.84923 A17 1.92185 -0.00001 0.00001 0.00008 0.00009 1.92194 A18 1.90568 -0.00003 -0.00008 -0.00003 -0.00011 1.90557 A19 1.90823 -0.00001 0.00002 -0.00008 -0.00005 1.90818 A20 1.93222 -0.00001 0.00002 -0.00006 -0.00004 1.93219 A21 1.98714 0.00004 -0.00010 0.00031 0.00022 1.98736 A22 1.86375 0.00001 0.00004 -0.00001 0.00003 1.86378 A23 1.87324 -0.00001 0.00003 -0.00016 -0.00013 1.87311 A24 1.89439 -0.00002 -0.00001 -0.00003 -0.00004 1.89435 A25 1.94109 0.00000 0.00003 -0.00006 -0.00003 1.94107 A26 1.96363 0.00002 0.00003 0.00004 0.00007 1.96370 A27 1.94346 0.00000 -0.00009 0.00021 0.00012 1.94358 A28 1.92066 0.00000 0.00005 0.00001 0.00007 1.92073 A29 1.81972 -0.00001 0.00003 -0.00019 -0.00017 1.81956 A30 1.86867 -0.00002 -0.00005 -0.00003 -0.00008 1.86859 A31 1.92966 0.00000 -0.00001 0.00002 0.00000 1.92966 A32 1.93482 0.00003 0.00000 0.00012 0.00012 1.93494 A33 1.92001 -0.00003 -0.00004 -0.00013 -0.00016 1.91985 A34 1.89792 -0.00001 0.00003 -0.00001 0.00002 1.89793 A35 1.89727 0.00001 0.00002 0.00000 0.00001 1.89728 A36 1.88309 0.00000 0.00001 0.00000 0.00001 1.88310 A37 1.89394 -0.00001 -0.00014 0.00008 -0.00006 1.89388 A38 1.96039 -0.00004 -0.00009 -0.00011 -0.00020 1.96019 D1 0.99060 -0.00002 -0.00003 -0.00027 -0.00030 0.99030 D2 -3.13277 0.00001 0.00011 -0.00019 -0.00008 -3.13285 D3 -1.11465 0.00000 0.00002 -0.00012 -0.00010 -1.11475 D4 -1.09658 -0.00001 -0.00002 -0.00024 -0.00026 -1.09684 D5 1.06323 0.00001 0.00012 -0.00016 -0.00004 1.06319 D6 3.08135 0.00001 0.00003 -0.00009 -0.00006 3.08129 D7 3.08611 -0.00002 -0.00001 -0.00035 -0.00036 3.08574 D8 -1.03727 0.00001 0.00013 -0.00027 -0.00014 -1.03741 D9 0.98085 0.00000 0.00004 -0.00021 -0.00017 0.98068 D10 0.98120 0.00000 0.00094 0.00065 0.00159 0.98279 D11 -1.01923 0.00001 0.00091 0.00073 0.00164 -1.01759 D12 3.13943 0.00002 0.00102 0.00075 0.00177 3.14120 D13 -1.16064 -0.00001 0.00091 0.00046 0.00137 -1.15927 D14 3.12212 0.00000 0.00089 0.00053 0.00142 3.12354 D15 0.99759 0.00001 0.00099 0.00055 0.00154 0.99914 D16 3.08377 0.00000 0.00083 0.00068 0.00151 3.08527 D17 1.08334 0.00001 0.00081 0.00075 0.00156 1.08490 D18 -1.04119 0.00002 0.00091 0.00077 0.00168 -1.03950 D19 -1.17025 0.00000 -0.00027 0.00062 0.00034 -1.16990 D20 3.00677 -0.00001 -0.00030 0.00054 0.00024 3.00701 D21 0.92544 0.00000 -0.00029 0.00054 0.00026 0.92569 D22 0.96253 0.00002 -0.00024 0.00080 0.00056 0.96309 D23 -1.14363 0.00001 -0.00027 0.00072 0.00046 -1.14318 D24 3.05822 0.00001 -0.00025 0.00073 0.00047 3.05869 D25 3.04839 0.00000 -0.00015 0.00049 0.00034 3.04873 D26 0.94222 -0.00001 -0.00018 0.00042 0.00024 0.94246 D27 -1.13911 -0.00001 -0.00016 0.00042 0.00025 -1.13886 D28 0.90032 0.00001 -0.00031 0.00216 0.00185 0.90217 D29 -1.19973 0.00002 -0.00023 0.00212 0.00188 -1.19784 D30 2.97276 0.00001 -0.00041 0.00232 0.00191 2.97467 D31 0.85870 -0.00001 -0.00003 -0.00030 -0.00033 0.85837 D32 -1.18988 0.00000 -0.00010 -0.00021 -0.00032 -1.19020 D33 2.95343 0.00000 -0.00004 -0.00036 -0.00040 2.95304 D34 3.00577 0.00000 0.00007 -0.00029 -0.00022 3.00555 D35 0.95719 0.00001 -0.00001 -0.00020 -0.00021 0.95698 D36 -1.18268 0.00001 0.00006 -0.00035 -0.00029 -1.18297 D37 -1.25398 0.00000 0.00006 -0.00027 -0.00022 -1.25420 D38 2.98062 0.00000 -0.00002 -0.00018 -0.00020 2.98042 D39 0.84075 0.00000 0.00005 -0.00033 -0.00028 0.84047 D40 -3.10256 -0.00001 0.00003 0.00010 0.00014 -3.10242 D41 -0.93874 0.00001 0.00014 0.00011 0.00025 -0.93849 D42 1.15922 0.00000 0.00004 0.00025 0.00028 1.15950 D43 -0.98821 0.00000 0.00002 0.00009 0.00012 -0.98809 D44 1.17561 0.00001 0.00014 0.00009 0.00023 1.17584 D45 -3.00961 0.00000 0.00003 0.00023 0.00026 -3.00935 D46 1.02013 -0.00001 0.00008 -0.00002 0.00006 1.02019 D47 -3.09923 0.00001 0.00019 -0.00001 0.00018 -3.09906 D48 -1.00127 0.00000 0.00008 0.00013 0.00021 -1.00106 D49 -1.60412 0.00000 -0.00022 0.00146 0.00124 -1.60288 D50 2.58433 0.00000 -0.00022 0.00153 0.00131 2.58564 D51 0.54900 0.00001 -0.00027 0.00162 0.00135 0.55035 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004526 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-2.065827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.108370 -1.794110 1.268956 2 6 0 -2.344384 -1.420207 0.269711 3 1 0 -2.033498 -2.178038 -0.449814 4 1 0 -3.423680 -1.290223 0.194704 5 6 0 -1.636286 -0.094230 0.006736 6 6 0 -0.122496 -0.277269 0.195011 7 1 0 0.221828 -1.077748 -0.462508 8 1 0 0.050086 -0.631746 1.216611 9 6 0 0.697105 0.984475 -0.042046 10 1 0 0.256047 1.812566 0.517340 11 1 0 0.673304 1.267760 -1.095592 12 6 0 2.143202 0.866486 0.392300 13 1 0 2.678139 1.803048 0.240121 14 1 0 2.242600 0.543663 1.427868 15 6 0 -1.981536 0.423446 -1.382315 16 1 0 -1.562952 -0.228849 -2.149000 17 1 0 -1.592737 1.429815 -1.528784 18 1 0 -3.063007 0.460879 -1.507807 19 8 0 -2.122847 0.898895 0.913004 20 1 0 -2.064775 0.551884 1.804547 21 8 0 2.861959 -0.090956 -0.422014 22 8 0 2.837642 -1.289512 0.086713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092701 0.000000 3 H 1.762718 1.090263 0.000000 4 H 1.771429 1.089680 1.770939 0.000000 5 C 2.169252 1.526032 2.169901 2.158822 0.000000 6 C 2.719900 2.499734 2.771398 3.453099 1.536395 7 H 2.990144 2.690514 2.509441 3.710364 2.154085 8 H 2.452093 2.692912 3.083716 3.680344 2.143961 9 C 4.160523 3.889774 4.198089 4.712874 2.571127 10 H 4.377614 4.156246 4.701311 4.824084 2.734504 11 H 4.764855 4.265637 4.429145 4.999342 2.899025 12 C 5.091480 5.038097 5.236707 5.973326 3.918694 13 H 6.075254 5.967913 6.206816 6.841242 4.718940 14 H 4.941798 5.122356 5.405400 6.081987 4.179985 15 C 3.458739 2.501980 2.764051 2.739239 1.522054 16 H 3.798677 2.807158 2.628305 3.175181 2.161180 17 H 4.299641 3.452851 3.791444 3.704237 2.163892 18 H 3.702258 2.685977 3.023760 2.468803 2.153490 19 O 2.716466 2.416844 3.366418 2.645819 1.429812 20 H 2.406750 2.514567 3.540564 2.798496 1.957854 21 O 5.519446 5.417693 5.321859 6.428674 4.518633 22 O 5.110318 5.186903 4.980496 6.262254 4.631536 6 7 8 9 10 6 C 0.000000 7 H 1.091630 0.000000 8 H 1.095036 1.745810 0.000000 9 C 1.523136 2.157647 2.148260 0.000000 10 H 2.148163 3.052080 2.550698 1.092328 0.000000 11 H 2.164733 2.471039 3.056600 1.091227 1.752846 12 C 2.545681 2.863987 2.702837 1.514522 2.114725 13 H 3.489027 3.850472 3.713276 2.161984 2.437924 14 H 2.790617 3.207181 2.496664 2.177962 2.526969 15 C 2.536728 2.820362 3.463427 3.047325 3.247325 16 H 2.751663 2.598139 3.753872 3.319528 3.819097 17 H 2.836762 3.273754 3.806060 2.766242 2.784084 18 H 3.477219 3.774939 4.278741 4.069527 4.116357 19 O 2.429049 3.361049 2.675196 2.978519 2.578853 20 H 2.655287 3.608849 2.493850 3.350377 2.938101 21 O 3.053262 2.818810 3.299118 2.446941 3.361036 22 O 3.130301 2.681226 3.078928 3.125620 4.058691 11 12 13 14 15 11 H 0.000000 12 C 2.129658 0.000000 13 H 2.467798 1.089249 0.000000 14 H 3.058571 1.089264 1.785074 0.000000 15 C 2.800580 4.512096 5.123297 5.074929 0.000000 16 H 2.889696 4.625315 5.274785 5.279487 1.090187 17 H 2.312760 4.238532 4.637749 4.923096 1.088759 18 H 3.844606 5.556936 6.149587 6.064198 1.089371 19 O 3.462511 4.297833 4.931504 4.410034 2.348299 20 H 4.052205 4.449775 5.148599 4.323822 3.190535 21 O 2.662711 1.447900 2.014811 2.051441 4.964497 22 O 3.552724 2.285598 3.100468 2.348043 5.321348 16 17 18 19 20 16 H 0.000000 17 H 1.771079 0.000000 18 H 1.771163 1.760957 0.000000 19 O 3.310764 2.554451 2.633644 0.000000 20 H 4.061023 3.479178 3.460699 0.958456 0.000000 21 O 4.751982 4.835494 6.048859 5.254558 5.444587 22 O 5.048628 5.443605 6.357989 5.484373 5.511388 21 22 21 O 0.000000 22 O 1.302279 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.093063 1.830703 -1.212008 2 6 0 -2.334718 1.424751 -0.226715 3 1 0 -2.027724 2.158798 0.518674 4 1 0 -3.414439 1.292789 -0.161973 5 6 0 -1.628327 0.090711 -0.002833 6 6 0 -0.113478 0.279212 -0.176644 7 1 0 0.227306 1.057878 0.508339 8 1 0 0.064867 0.666493 -1.185261 9 6 0 0.704569 -0.989830 0.024035 10 1 0 0.266500 -1.799235 -0.564301 11 1 0 0.674836 -1.307042 1.067715 12 6 0 2.153090 -0.858360 -0.398196 13 1 0 2.687008 -1.799543 -0.273417 14 1 0 2.258325 -0.502238 -1.422207 15 6 0 -1.981419 -0.471511 1.366795 16 1 0 -1.567011 0.155491 2.156505 17 1 0 -1.593617 -1.482229 1.482794 18 1 0 -3.063580 -0.512604 1.484978 19 8 0 -2.109990 -0.872403 -0.943457 20 1 0 -2.046880 -0.496751 -1.822969 21 8 0 2.867453 0.071982 0.450664 22 8 0 2.846183 1.286378 -0.019147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9430961 0.7746515 0.7220626 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.3211756584 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.3064555214 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r092-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000532 0.000037 -0.000056 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046020544 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003219 0.000002564 -0.000011946 2 6 -0.000012974 0.000018373 -0.000000459 3 1 0.000000265 0.000004025 0.000006497 4 1 0.000015976 -0.000006724 0.000001523 5 6 0.000059307 -0.000084794 -0.000076892 6 6 -0.000029245 0.000018603 0.000009702 7 1 0.000000368 0.000003937 0.000007745 8 1 0.000002860 0.000004793 -0.000009452 9 6 0.000032747 -0.000013046 0.000010902 10 1 0.000000946 -0.000006894 -0.000013604 11 1 0.000003200 0.000000813 0.000012021 12 6 -0.000058186 0.000057127 0.000041375 13 1 -0.000007884 -0.000009684 0.000000036 14 1 0.000010910 -0.000004613 -0.000022701 15 6 -0.000000727 0.000013226 0.000011662 16 1 -0.000005306 0.000006396 0.000008775 17 1 -0.000006560 -0.000015730 -0.000005079 18 1 0.000010613 0.000000750 0.000003492 19 8 -0.000050000 0.000031863 0.000078849 20 1 0.000008446 0.000013551 -0.000027336 21 8 0.000028354 -0.000067466 -0.000008045 22 8 0.000000109 0.000032931 -0.000017065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084794 RMS 0.000027106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079332 RMS 0.000012539 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.99D-07 DEPred=-2.07D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 6.41D-03 DXMaxT set to 3.48D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00289 0.00330 0.00412 0.00459 Eigenvalues --- 0.00482 0.00930 0.03437 0.03531 0.04370 Eigenvalues --- 0.04767 0.04868 0.04909 0.05355 0.05526 Eigenvalues --- 0.05566 0.05572 0.05658 0.06041 0.07312 Eigenvalues --- 0.08551 0.08634 0.11618 0.12347 0.12416 Eigenvalues --- 0.13782 0.15882 0.15989 0.16000 0.16000 Eigenvalues --- 0.16033 0.16045 0.16520 0.16545 0.16995 Eigenvalues --- 0.21466 0.22160 0.22532 0.26950 0.28532 Eigenvalues --- 0.29201 0.29747 0.29791 0.31242 0.33781 Eigenvalues --- 0.33964 0.34024 0.34132 0.34192 0.34259 Eigenvalues --- 0.34278 0.34324 0.34331 0.34424 0.34582 Eigenvalues --- 0.35639 0.38017 0.39764 0.53801 0.60076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.52386757D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25244 -0.16663 -0.17182 0.06112 0.02489 Iteration 1 RMS(Cart)= 0.00034465 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06491 -0.00001 -0.00005 0.00000 -0.00005 2.06486 R2 2.06030 -0.00001 -0.00005 0.00002 -0.00003 2.06027 R3 2.05920 -0.00002 -0.00005 -0.00001 -0.00006 2.05914 R4 2.88378 -0.00002 -0.00005 -0.00002 -0.00007 2.88371 R5 2.90337 -0.00001 -0.00009 0.00002 -0.00007 2.90330 R6 2.87626 -0.00002 -0.00007 0.00000 -0.00007 2.87619 R7 2.70195 0.00008 0.00010 0.00015 0.00025 2.70220 R8 2.06288 -0.00001 -0.00006 0.00003 -0.00003 2.06285 R9 2.06932 -0.00001 -0.00007 0.00002 -0.00004 2.06927 R10 2.87831 -0.00001 -0.00005 0.00001 -0.00004 2.87827 R11 2.06420 -0.00001 -0.00006 0.00002 -0.00004 2.06416 R12 2.06212 -0.00001 -0.00007 0.00002 -0.00005 2.06207 R13 2.86203 -0.00003 -0.00005 -0.00007 -0.00012 2.86191 R14 2.05838 -0.00001 -0.00004 0.00000 -0.00005 2.05834 R15 2.05841 -0.00002 -0.00010 0.00002 -0.00008 2.05834 R16 2.73613 0.00005 0.00009 0.00007 0.00016 2.73629 R17 2.06016 -0.00001 -0.00005 0.00000 -0.00005 2.06011 R18 2.05746 -0.00002 -0.00006 -0.00001 -0.00006 2.05739 R19 2.05861 -0.00001 -0.00006 0.00002 -0.00004 2.05857 R20 1.81122 -0.00003 -0.00006 0.00000 -0.00007 1.81115 R21 2.46095 -0.00004 0.00011 -0.00010 0.00001 2.46096 A1 1.87976 0.00000 -0.00001 -0.00001 -0.00002 1.87975 A2 1.89410 0.00000 -0.00001 -0.00002 -0.00003 1.89407 A3 1.93338 0.00000 -0.00002 0.00000 -0.00002 1.93336 A4 1.89644 0.00000 0.00001 0.00001 0.00002 1.89645 A5 1.93684 0.00000 -0.00001 0.00001 0.00000 1.93685 A6 1.92206 0.00001 0.00005 0.00000 0.00005 1.92210 A7 1.90980 0.00000 0.00004 -0.00001 0.00003 1.90983 A8 1.92575 0.00000 0.00002 -0.00003 0.00000 1.92574 A9 1.91389 -0.00001 -0.00004 -0.00008 -0.00013 1.91376 A10 1.95611 0.00001 0.00003 0.00013 0.00016 1.95627 A11 1.91810 0.00000 -0.00006 0.00007 0.00001 1.91812 A12 1.83902 0.00000 0.00001 -0.00009 -0.00008 1.83894 A13 1.90110 -0.00001 -0.00005 0.00003 -0.00003 1.90107 A14 1.88407 0.00000 0.00000 0.00001 0.00001 1.88408 A15 1.99591 0.00002 0.00007 0.00008 0.00015 1.99606 A16 1.84923 0.00000 0.00002 -0.00008 -0.00005 1.84917 A17 1.92194 -0.00001 -0.00001 -0.00003 -0.00004 1.92190 A18 1.90557 -0.00001 -0.00003 -0.00003 -0.00006 1.90551 A19 1.90818 0.00000 -0.00005 0.00004 -0.00001 1.90818 A20 1.93219 0.00000 -0.00001 0.00002 0.00002 1.93220 A21 1.98736 0.00001 0.00009 0.00000 0.00009 1.98745 A22 1.86378 0.00000 0.00000 -0.00004 -0.00005 1.86373 A23 1.87311 0.00000 0.00000 0.00002 0.00002 1.87313 A24 1.89435 -0.00001 -0.00003 -0.00005 -0.00008 1.89427 A25 1.94107 0.00000 -0.00001 -0.00001 -0.00002 1.94104 A26 1.96370 0.00001 0.00006 0.00008 0.00014 1.96383 A27 1.94358 0.00000 0.00005 -0.00004 0.00001 1.94359 A28 1.92073 0.00000 0.00003 0.00002 0.00005 1.92078 A29 1.81956 0.00000 -0.00005 -0.00003 -0.00008 1.81948 A30 1.86859 -0.00001 -0.00008 -0.00004 -0.00012 1.86847 A31 1.92966 0.00000 0.00001 -0.00004 -0.00003 1.92963 A32 1.93494 0.00001 0.00004 0.00007 0.00011 1.93505 A33 1.91985 0.00000 -0.00008 0.00001 -0.00006 1.91978 A34 1.89793 0.00000 0.00001 -0.00001 0.00000 1.89793 A35 1.89728 0.00000 0.00001 -0.00002 0.00000 1.89728 A36 1.88310 0.00000 0.00001 -0.00002 -0.00001 1.88309 A37 1.89388 0.00000 -0.00004 -0.00001 -0.00005 1.89383 A38 1.96019 0.00001 0.00000 -0.00007 -0.00007 1.96012 D1 0.99030 0.00000 0.00005 0.00005 0.00010 0.99040 D2 -3.13285 0.00000 0.00012 0.00019 0.00031 -3.13254 D3 -1.11475 0.00000 0.00012 0.00002 0.00014 -1.11461 D4 -1.09684 0.00000 0.00008 0.00005 0.00013 -1.09671 D5 1.06319 0.00001 0.00016 0.00019 0.00035 1.06354 D6 3.08129 0.00000 0.00016 0.00002 0.00018 3.08147 D7 3.08574 0.00000 0.00005 0.00003 0.00008 3.08582 D8 -1.03741 0.00000 0.00012 0.00018 0.00030 -1.03712 D9 0.98068 0.00000 0.00012 0.00001 0.00013 0.98081 D10 0.98279 0.00000 -0.00006 -0.00023 -0.00029 0.98250 D11 -1.01759 0.00000 -0.00005 -0.00016 -0.00021 -1.01780 D12 3.14120 0.00000 -0.00006 -0.00019 -0.00025 3.14094 D13 -1.15927 0.00000 -0.00013 -0.00028 -0.00041 -1.15968 D14 3.12354 0.00000 -0.00013 -0.00021 -0.00034 3.12320 D15 0.99914 0.00000 -0.00013 -0.00024 -0.00037 0.99876 D16 3.08527 -0.00001 -0.00012 -0.00029 -0.00042 3.08485 D17 1.08490 0.00000 -0.00012 -0.00023 -0.00035 1.08455 D18 -1.03950 0.00000 -0.00012 -0.00026 -0.00038 -1.03989 D19 -1.16990 0.00000 0.00020 0.00022 0.00042 -1.16949 D20 3.00701 0.00000 0.00015 0.00021 0.00037 3.00738 D21 0.92569 0.00000 0.00017 0.00018 0.00035 0.92605 D22 0.96309 0.00000 0.00028 0.00028 0.00056 0.96366 D23 -1.14318 0.00000 0.00024 0.00028 0.00051 -1.14266 D24 3.05869 0.00000 0.00025 0.00024 0.00050 3.05919 D25 3.04873 0.00001 0.00023 0.00038 0.00062 3.04934 D26 0.94246 0.00001 0.00019 0.00038 0.00057 0.94303 D27 -1.13886 0.00000 0.00021 0.00035 0.00055 -1.13831 D28 0.90217 0.00001 0.00035 0.00099 0.00134 0.90351 D29 -1.19784 0.00001 0.00037 0.00101 0.00137 -1.19647 D30 2.97467 0.00000 0.00036 0.00087 0.00123 2.97590 D31 0.85837 0.00000 0.00009 0.00005 0.00013 0.85850 D32 -1.19020 0.00000 0.00013 0.00006 0.00019 -1.19001 D33 2.95304 0.00001 0.00011 0.00010 0.00022 2.95325 D34 3.00555 0.00000 0.00006 0.00011 0.00018 3.00573 D35 0.95698 0.00000 0.00010 0.00013 0.00023 0.95722 D36 -1.18297 0.00001 0.00009 0.00017 0.00026 -1.18271 D37 -1.25420 -0.00001 0.00007 -0.00001 0.00006 -1.25414 D38 2.98042 0.00000 0.00011 0.00001 0.00011 2.98053 D39 0.84047 0.00000 0.00009 0.00005 0.00014 0.84061 D40 -3.10242 0.00000 0.00019 0.00018 0.00037 -3.10205 D41 -0.93849 0.00001 0.00026 0.00026 0.00052 -0.93796 D42 1.15950 0.00000 0.00023 0.00025 0.00047 1.15998 D43 -0.98809 0.00000 0.00018 0.00025 0.00043 -0.98766 D44 1.17584 0.00001 0.00026 0.00033 0.00059 1.17643 D45 -3.00935 0.00000 0.00022 0.00031 0.00054 -3.00881 D46 1.02019 0.00000 0.00016 0.00019 0.00035 1.02054 D47 -3.09906 0.00000 0.00023 0.00027 0.00050 -3.09856 D48 -1.00106 0.00000 0.00020 0.00025 0.00045 -1.00061 D49 -1.60288 0.00000 0.00009 0.00065 0.00074 -1.60215 D50 2.58564 0.00000 0.00011 0.00069 0.00081 2.58644 D51 0.55035 0.00001 0.00013 0.00070 0.00083 0.55118 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-5.799405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.526 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5364 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5221 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4298 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,8) 1.095 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5231 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0912 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5145 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4479 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3023 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7024 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5237 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7744 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6579 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.973 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1257 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4236 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3372 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6576 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0769 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8993 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3682 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.925 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.9494 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.357 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.9529 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.119 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1809 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.3308 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7063 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.8673 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7868 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.3214 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.5381 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2149 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.5114 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.359 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.0495 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.253 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.0622 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.5614 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.8639 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9991 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7436 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7064 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8938 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.5114 -DE/DX = 0.0 ! ! A38 A(12,21,22) 112.3104 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.7402 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.4991 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.8707 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.8443 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.9164 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.5448 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.8 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.4394 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.189 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.3095 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.3035 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.9772 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.4213 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.9657 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.2464 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.7732 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.1601 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.5592 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.0305 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.2891 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.0384 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.1812 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.4992 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.2501 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.6792 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.9988 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.2519 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 51.6906 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -68.6314 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 170.436 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.181 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.1933 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 169.1966 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.2053 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 54.8311 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -67.779 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.8601 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 170.7656 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 48.1555 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -177.7557 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -53.7714 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 66.4347 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -56.6137 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 67.3707 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -172.4232 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 58.4528 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -177.5629 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -57.3567 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -91.8384 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 148.1461 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 31.5326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.108370 -1.794110 1.268956 2 6 0 -2.344384 -1.420207 0.269711 3 1 0 -2.033498 -2.178038 -0.449814 4 1 0 -3.423680 -1.290223 0.194704 5 6 0 -1.636286 -0.094230 0.006736 6 6 0 -0.122496 -0.277269 0.195011 7 1 0 0.221828 -1.077748 -0.462508 8 1 0 0.050086 -0.631746 1.216611 9 6 0 0.697105 0.984475 -0.042046 10 1 0 0.256047 1.812566 0.517340 11 1 0 0.673304 1.267760 -1.095592 12 6 0 2.143202 0.866486 0.392300 13 1 0 2.678139 1.803048 0.240121 14 1 0 2.242600 0.543663 1.427868 15 6 0 -1.981536 0.423446 -1.382315 16 1 0 -1.562952 -0.228849 -2.149000 17 1 0 -1.592737 1.429815 -1.528784 18 1 0 -3.063007 0.460879 -1.507807 19 8 0 -2.122847 0.898895 0.913004 20 1 0 -2.064775 0.551884 1.804547 21 8 0 2.861959 -0.090956 -0.422014 22 8 0 2.837642 -1.289512 0.086713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092701 0.000000 3 H 1.762718 1.090263 0.000000 4 H 1.771429 1.089680 1.770939 0.000000 5 C 2.169252 1.526032 2.169901 2.158822 0.000000 6 C 2.719900 2.499734 2.771398 3.453099 1.536395 7 H 2.990144 2.690514 2.509441 3.710364 2.154085 8 H 2.452093 2.692912 3.083716 3.680344 2.143961 9 C 4.160523 3.889774 4.198089 4.712874 2.571127 10 H 4.377614 4.156246 4.701311 4.824084 2.734504 11 H 4.764855 4.265637 4.429145 4.999342 2.899025 12 C 5.091480 5.038097 5.236707 5.973326 3.918694 13 H 6.075254 5.967913 6.206816 6.841242 4.718940 14 H 4.941798 5.122356 5.405400 6.081987 4.179985 15 C 3.458739 2.501980 2.764051 2.739239 1.522054 16 H 3.798677 2.807158 2.628305 3.175181 2.161180 17 H 4.299641 3.452851 3.791444 3.704237 2.163892 18 H 3.702258 2.685977 3.023760 2.468803 2.153490 19 O 2.716466 2.416844 3.366418 2.645819 1.429812 20 H 2.406750 2.514567 3.540564 2.798496 1.957854 21 O 5.519446 5.417693 5.321859 6.428674 4.518633 22 O 5.110318 5.186903 4.980496 6.262254 4.631536 6 7 8 9 10 6 C 0.000000 7 H 1.091630 0.000000 8 H 1.095036 1.745810 0.000000 9 C 1.523136 2.157647 2.148260 0.000000 10 H 2.148163 3.052080 2.550698 1.092328 0.000000 11 H 2.164733 2.471039 3.056600 1.091227 1.752846 12 C 2.545681 2.863987 2.702837 1.514522 2.114725 13 H 3.489027 3.850472 3.713276 2.161984 2.437924 14 H 2.790617 3.207181 2.496664 2.177962 2.526969 15 C 2.536728 2.820362 3.463427 3.047325 3.247325 16 H 2.751663 2.598139 3.753872 3.319528 3.819097 17 H 2.836762 3.273754 3.806060 2.766242 2.784084 18 H 3.477219 3.774939 4.278741 4.069527 4.116357 19 O 2.429049 3.361049 2.675196 2.978519 2.578853 20 H 2.655287 3.608849 2.493850 3.350377 2.938101 21 O 3.053262 2.818810 3.299118 2.446941 3.361036 22 O 3.130301 2.681226 3.078928 3.125620 4.058691 11 12 13 14 15 11 H 0.000000 12 C 2.129658 0.000000 13 H 2.467798 1.089249 0.000000 14 H 3.058571 1.089264 1.785074 0.000000 15 C 2.800580 4.512096 5.123297 5.074929 0.000000 16 H 2.889696 4.625315 5.274785 5.279487 1.090187 17 H 2.312760 4.238532 4.637749 4.923096 1.088759 18 H 3.844606 5.556936 6.149587 6.064198 1.089371 19 O 3.462511 4.297833 4.931504 4.410034 2.348299 20 H 4.052205 4.449775 5.148599 4.323822 3.190535 21 O 2.662711 1.447900 2.014811 2.051441 4.964497 22 O 3.552724 2.285598 3.100468 2.348043 5.321348 16 17 18 19 20 16 H 0.000000 17 H 1.771079 0.000000 18 H 1.771163 1.760957 0.000000 19 O 3.310764 2.554451 2.633644 0.000000 20 H 4.061023 3.479178 3.460699 0.958456 0.000000 21 O 4.751982 4.835494 6.048859 5.254558 5.444587 22 O 5.048628 5.443605 6.357989 5.484373 5.511388 21 22 21 O 0.000000 22 O 1.302279 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.093063 1.830703 -1.212008 2 6 0 -2.334718 1.424751 -0.226715 3 1 0 -2.027724 2.158798 0.518674 4 1 0 -3.414439 1.292789 -0.161973 5 6 0 -1.628327 0.090711 -0.002833 6 6 0 -0.113478 0.279212 -0.176644 7 1 0 0.227306 1.057878 0.508339 8 1 0 0.064867 0.666493 -1.185261 9 6 0 0.704569 -0.989830 0.024035 10 1 0 0.266500 -1.799235 -0.564301 11 1 0 0.674836 -1.307042 1.067715 12 6 0 2.153090 -0.858360 -0.398196 13 1 0 2.687008 -1.799543 -0.273417 14 1 0 2.258325 -0.502238 -1.422207 15 6 0 -1.981419 -0.471511 1.366795 16 1 0 -1.567011 0.155491 2.156505 17 1 0 -1.593617 -1.482229 1.482794 18 1 0 -3.063580 -0.512604 1.484978 19 8 0 -2.109990 -0.872403 -0.943457 20 1 0 -2.046880 -0.496751 -1.822969 21 8 0 2.867453 0.071982 0.450664 22 8 0 2.846183 1.286378 -0.019147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9430961 0.7746515 0.7220626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37304 -19.32031 -19.25417 -10.35152 -10.34977 Alpha occ. eigenvalues -- -10.29639 -10.28722 -10.27885 -10.27447 -1.30654 Alpha occ. eigenvalues -- -1.13209 -0.98894 -0.91212 -0.86487 -0.79731 Alpha occ. eigenvalues -- -0.78266 -0.71153 -0.67095 -0.62123 -0.61169 Alpha occ. eigenvalues -- -0.59025 -0.57579 -0.55476 -0.54791 -0.52703 Alpha occ. eigenvalues -- -0.50078 -0.49353 -0.47405 -0.46670 -0.46083 Alpha occ. eigenvalues -- -0.45033 -0.42965 -0.42840 -0.40595 -0.36824 Alpha occ. eigenvalues -- -0.36707 -0.35630 Alpha virt. eigenvalues -- 0.02730 0.03235 0.03602 0.04494 0.05000 Alpha virt. eigenvalues -- 0.05229 0.05682 0.05952 0.06942 0.07233 Alpha virt. eigenvalues -- 0.07780 0.08200 0.09198 0.10432 0.10665 Alpha virt. eigenvalues -- 0.10757 0.11120 0.11921 0.12173 0.12339 Alpha virt. eigenvalues -- 0.13110 0.13276 0.13583 0.13930 0.14576 Alpha virt. eigenvalues -- 0.14910 0.15194 0.15642 0.15686 0.16281 Alpha virt. eigenvalues -- 0.16874 0.17285 0.18265 0.18474 0.19172 Alpha virt. eigenvalues -- 0.19860 0.20470 0.20809 0.21242 0.21620 Alpha virt. eigenvalues -- 0.22682 0.22801 0.23066 0.23376 0.23793 Alpha virt. eigenvalues -- 0.24150 0.24752 0.25385 0.25822 0.26583 Alpha virt. eigenvalues -- 0.26902 0.27137 0.27661 0.28541 0.28871 Alpha virt. eigenvalues -- 0.29005 0.29377 0.30197 0.30303 0.30860 Alpha virt. eigenvalues -- 0.31489 0.31543 0.32271 0.32678 0.33290 Alpha virt. eigenvalues -- 0.33572 0.33993 0.34573 0.35340 0.35812 Alpha virt. eigenvalues -- 0.36337 0.36627 0.36824 0.37152 0.37929 Alpha virt. eigenvalues -- 0.38293 0.38585 0.38937 0.39270 0.39508 Alpha virt. eigenvalues -- 0.40171 0.40349 0.40849 0.41204 0.41644 Alpha virt. eigenvalues -- 0.42021 0.42813 0.43411 0.44008 0.44587 Alpha virt. eigenvalues -- 0.44703 0.45045 0.45737 0.45980 0.46732 Alpha virt. eigenvalues -- 0.46986 0.47885 0.48070 0.48265 0.48532 Alpha virt. eigenvalues -- 0.48775 0.49289 0.49973 0.50295 0.51027 Alpha virt. eigenvalues -- 0.51891 0.52300 0.52860 0.53324 0.53922 Alpha virt. eigenvalues -- 0.54390 0.54607 0.55428 0.55745 0.56177 Alpha virt. eigenvalues -- 0.56538 0.57163 0.57923 0.58085 0.58867 Alpha virt. eigenvalues -- 0.59494 0.60147 0.60675 0.60919 0.61291 Alpha virt. eigenvalues -- 0.61686 0.62466 0.62705 0.62910 0.63412 Alpha virt. eigenvalues -- 0.64224 0.64886 0.66848 0.67088 0.68004 Alpha virt. eigenvalues -- 0.68514 0.69426 0.69990 0.70926 0.71988 Alpha virt. eigenvalues -- 0.72193 0.73793 0.74449 0.74477 0.74980 Alpha virt. eigenvalues -- 0.75365 0.76038 0.76988 0.77330 0.77954 Alpha virt. eigenvalues -- 0.78468 0.78961 0.79560 0.80639 0.81060 Alpha virt. eigenvalues -- 0.81953 0.82741 0.82906 0.83511 0.83832 Alpha virt. eigenvalues -- 0.84661 0.84958 0.85080 0.85323 0.86358 Alpha virt. eigenvalues -- 0.87382 0.88342 0.88477 0.89354 0.89596 Alpha virt. eigenvalues -- 0.89996 0.90574 0.91007 0.91574 0.92493 Alpha virt. eigenvalues -- 0.92904 0.93277 0.94235 0.94473 0.95362 Alpha virt. eigenvalues -- 0.95678 0.96708 0.97038 0.97518 0.98373 Alpha virt. eigenvalues -- 0.98744 0.99161 0.99437 0.99898 1.00585 Alpha virt. eigenvalues -- 1.00962 1.01319 1.02107 1.03256 1.04388 Alpha virt. eigenvalues -- 1.04823 1.05562 1.06276 1.06873 1.07782 Alpha virt. eigenvalues -- 1.08072 1.08752 1.08873 1.09453 1.10391 Alpha virt. eigenvalues -- 1.11218 1.11427 1.11802 1.12701 1.13128 Alpha virt. eigenvalues -- 1.13592 1.14327 1.14709 1.15944 1.16245 Alpha virt. eigenvalues -- 1.16950 1.17473 1.17963 1.18623 1.18784 Alpha virt. eigenvalues -- 1.19810 1.20608 1.21922 1.22317 1.22725 Alpha virt. eigenvalues -- 1.23895 1.24520 1.25497 1.26540 1.27194 Alpha virt. eigenvalues -- 1.27812 1.28633 1.29439 1.29662 1.30414 Alpha virt. eigenvalues -- 1.30942 1.32547 1.33301 1.33716 1.35086 Alpha virt. eigenvalues -- 1.35834 1.36658 1.36995 1.37313 1.38306 Alpha virt. eigenvalues -- 1.39240 1.39790 1.41302 1.41498 1.42377 Alpha virt. eigenvalues -- 1.43513 1.43689 1.44032 1.44977 1.45228 Alpha virt. eigenvalues -- 1.46720 1.47171 1.48043 1.49300 1.49704 Alpha virt. eigenvalues -- 1.50691 1.51303 1.51909 1.52787 1.53858 Alpha virt. eigenvalues -- 1.54257 1.54919 1.55802 1.56187 1.56588 Alpha virt. eigenvalues -- 1.57882 1.58597 1.59214 1.59304 1.59453 Alpha virt. eigenvalues -- 1.60110 1.60927 1.61764 1.62551 1.63077 Alpha virt. eigenvalues -- 1.63922 1.64116 1.64679 1.65217 1.65459 Alpha virt. eigenvalues -- 1.65947 1.66744 1.67611 1.67893 1.68474 Alpha virt. eigenvalues -- 1.69795 1.70270 1.71697 1.72072 1.72138 Alpha virt. eigenvalues -- 1.73544 1.74314 1.75539 1.76077 1.76620 Alpha virt. eigenvalues -- 1.77557 1.78218 1.78409 1.78963 1.79938 Alpha virt. eigenvalues -- 1.80504 1.81727 1.82785 1.83295 1.84249 Alpha virt. eigenvalues -- 1.84837 1.85807 1.86198 1.87360 1.88804 Alpha virt. eigenvalues -- 1.88933 1.90000 1.91155 1.91638 1.92416 Alpha virt. eigenvalues -- 1.93647 1.94135 1.94705 1.95535 1.96579 Alpha virt. eigenvalues -- 1.98384 1.99027 2.00067 2.00806 2.01440 Alpha virt. eigenvalues -- 2.01731 2.02754 2.04243 2.04790 2.05612 Alpha virt. eigenvalues -- 2.06383 2.07109 2.08135 2.09248 2.09866 Alpha virt. eigenvalues -- 2.10861 2.11940 2.12768 2.14084 2.15038 Alpha virt. eigenvalues -- 2.15513 2.16968 2.17220 2.18342 2.18756 Alpha virt. eigenvalues -- 2.19391 2.21694 2.22386 2.22505 2.23175 Alpha virt. eigenvalues -- 2.24235 2.24646 2.26242 2.26939 2.27255 Alpha virt. eigenvalues -- 2.29880 2.31246 2.31881 2.33293 2.36410 Alpha virt. eigenvalues -- 2.36516 2.36950 2.38450 2.38676 2.40348 Alpha virt. eigenvalues -- 2.42028 2.42821 2.43698 2.45040 2.45737 Alpha virt. eigenvalues -- 2.47605 2.48314 2.49021 2.50296 2.53310 Alpha virt. eigenvalues -- 2.53977 2.55847 2.56525 2.59221 2.60666 Alpha virt. eigenvalues -- 2.62969 2.63903 2.65195 2.68139 2.69542 Alpha virt. eigenvalues -- 2.71187 2.73526 2.74429 2.77346 2.78497 Alpha virt. eigenvalues -- 2.81161 2.82571 2.83171 2.86275 2.88735 Alpha virt. eigenvalues -- 2.89268 2.92058 2.94708 2.95593 2.96961 Alpha virt. eigenvalues -- 2.99787 3.00564 3.02666 3.04575 3.07725 Alpha virt. eigenvalues -- 3.09664 3.10397 3.12151 3.17006 3.17691 Alpha virt. eigenvalues -- 3.20900 3.23819 3.25957 3.28450 3.30612 Alpha virt. eigenvalues -- 3.31776 3.32518 3.34227 3.34894 3.36488 Alpha virt. eigenvalues -- 3.37426 3.37598 3.39685 3.41439 3.42765 Alpha virt. eigenvalues -- 3.44915 3.45424 3.46958 3.47412 3.48051 Alpha virt. eigenvalues -- 3.48931 3.49962 3.51383 3.51787 3.53662 Alpha virt. eigenvalues -- 3.55057 3.55723 3.56960 3.57649 3.59172 Alpha virt. eigenvalues -- 3.60446 3.60938 3.62456 3.62776 3.63789 Alpha virt. eigenvalues -- 3.65602 3.66473 3.66765 3.67643 3.69471 Alpha virt. eigenvalues -- 3.70602 3.72084 3.72864 3.73981 3.74662 Alpha virt. eigenvalues -- 3.75549 3.76091 3.77430 3.78685 3.79176 Alpha virt. eigenvalues -- 3.79573 3.81340 3.82052 3.83799 3.84810 Alpha virt. eigenvalues -- 3.85818 3.87415 3.88651 3.89450 3.90231 Alpha virt. eigenvalues -- 3.92566 3.93741 3.94590 3.94823 3.96314 Alpha virt. eigenvalues -- 3.97564 3.98527 3.99983 4.01642 4.02267 Alpha virt. eigenvalues -- 4.03830 4.04775 4.05702 4.07874 4.08805 Alpha virt. eigenvalues -- 4.09004 4.09470 4.11216 4.11938 4.12701 Alpha virt. eigenvalues -- 4.14385 4.15763 4.16333 4.18842 4.20061 Alpha virt. eigenvalues -- 4.20472 4.22351 4.24673 4.26174 4.26589 Alpha virt. eigenvalues -- 4.28030 4.30352 4.31089 4.33339 4.34561 Alpha virt. eigenvalues -- 4.35614 4.37370 4.38150 4.38916 4.40393 Alpha virt. eigenvalues -- 4.41908 4.42199 4.43851 4.45658 4.47134 Alpha virt. eigenvalues -- 4.49081 4.51416 4.51831 4.52407 4.53733 Alpha virt. eigenvalues -- 4.55007 4.55944 4.57128 4.58566 4.59761 Alpha virt. eigenvalues -- 4.61524 4.62369 4.63389 4.64185 4.66337 Alpha virt. eigenvalues -- 4.67194 4.68587 4.69644 4.70738 4.73695 Alpha virt. eigenvalues -- 4.75091 4.75874 4.77197 4.79213 4.81310 Alpha virt. eigenvalues -- 4.81969 4.85179 4.85951 4.86815 4.89257 Alpha virt. eigenvalues -- 4.90284 4.91154 4.91540 4.92665 4.96211 Alpha virt. eigenvalues -- 4.97406 4.98837 5.00791 5.03190 5.04791 Alpha virt. eigenvalues -- 5.06277 5.08081 5.09185 5.09421 5.10558 Alpha virt. eigenvalues -- 5.12086 5.12444 5.13613 5.15123 5.17074 Alpha virt. eigenvalues -- 5.17747 5.19199 5.20615 5.21800 5.23818 Alpha virt. eigenvalues -- 5.25149 5.26198 5.28215 5.30191 5.31901 Alpha virt. eigenvalues -- 5.32458 5.33738 5.35625 5.36050 5.38223 Alpha virt. eigenvalues -- 5.39004 5.40596 5.41953 5.43499 5.45113 Alpha virt. eigenvalues -- 5.46889 5.50145 5.50811 5.52632 5.54177 Alpha virt. eigenvalues -- 5.56040 5.60368 5.62600 5.63834 5.65100 Alpha virt. eigenvalues -- 5.66712 5.69233 5.71750 5.73397 5.77203 Alpha virt. eigenvalues -- 5.82234 5.86073 5.87278 5.88427 5.90130 Alpha virt. eigenvalues -- 5.91273 5.92977 5.95671 5.96040 5.98608 Alpha virt. eigenvalues -- 6.00687 6.02244 6.05095 6.07073 6.09405 Alpha virt. eigenvalues -- 6.13121 6.15581 6.18434 6.20301 6.23680 Alpha virt. eigenvalues -- 6.29590 6.33935 6.41812 6.43231 6.49681 Alpha virt. eigenvalues -- 6.51352 6.53226 6.58006 6.58842 6.60047 Alpha virt. eigenvalues -- 6.61404 6.64052 6.65440 6.68613 6.70880 Alpha virt. eigenvalues -- 6.71057 6.73794 6.78879 6.80538 6.80790 Alpha virt. eigenvalues -- 6.83737 6.88984 6.94173 6.96694 7.05534 Alpha virt. eigenvalues -- 7.06322 7.12986 7.15981 7.19297 7.21862 Alpha virt. eigenvalues -- 7.23524 7.25458 7.33885 7.38779 7.45209 Alpha virt. eigenvalues -- 7.55475 7.67867 7.77918 7.87658 7.96039 Alpha virt. eigenvalues -- 8.25843 8.32722 13.42863 14.72938 16.78986 Alpha virt. eigenvalues -- 17.32840 17.76465 17.83057 18.10572 18.47752 Alpha virt. eigenvalues -- 19.40756 Beta occ. eigenvalues -- -19.36401 -19.30357 -19.25417 -10.35182 -10.34973 Beta occ. eigenvalues -- -10.29607 -10.28722 -10.27886 -10.27447 -1.27810 Beta occ. eigenvalues -- -1.13208 -0.96072 -0.90830 -0.85831 -0.79730 Beta occ. eigenvalues -- -0.77593 -0.70663 -0.67066 -0.60361 -0.60134 Beta occ. eigenvalues -- -0.57226 -0.56807 -0.55185 -0.53162 -0.51916 Beta occ. eigenvalues -- -0.49741 -0.47933 -0.47200 -0.46089 -0.45172 Beta occ. eigenvalues -- -0.44583 -0.42760 -0.42393 -0.40504 -0.36367 Beta occ. eigenvalues -- -0.34752 Beta virt. eigenvalues -- -0.02973 0.02765 0.03269 0.03622 0.04511 Beta virt. eigenvalues -- 0.05015 0.05279 0.05718 0.05959 0.06969 Beta virt. eigenvalues -- 0.07278 0.07791 0.08212 0.09204 0.10454 Beta virt. eigenvalues -- 0.10714 0.10830 0.11136 0.11928 0.12171 Beta virt. eigenvalues -- 0.12455 0.13141 0.13286 0.13606 0.14010 Beta virt. eigenvalues -- 0.14640 0.14993 0.15286 0.15707 0.15888 Beta virt. eigenvalues -- 0.16325 0.16922 0.17319 0.18278 0.18492 Beta virt. eigenvalues -- 0.19250 0.19904 0.20550 0.20920 0.21418 Beta virt. eigenvalues -- 0.21699 0.22773 0.22913 0.23307 0.23500 Beta virt. eigenvalues -- 0.23844 0.24372 0.24818 0.25485 0.25875 Beta virt. eigenvalues -- 0.26794 0.27009 0.27216 0.27729 0.28646 Beta virt. eigenvalues -- 0.28902 0.29071 0.29564 0.30232 0.30386 Beta virt. eigenvalues -- 0.30935 0.31532 0.31720 0.32303 0.32792 Beta virt. eigenvalues -- 0.33327 0.33598 0.34015 0.34617 0.35401 Beta virt. eigenvalues -- 0.35883 0.36376 0.36632 0.36843 0.37191 Beta virt. eigenvalues -- 0.37963 0.38312 0.38613 0.38968 0.39326 Beta virt. eigenvalues -- 0.39521 0.40186 0.40383 0.40904 0.41258 Beta virt. eigenvalues -- 0.41666 0.42042 0.42838 0.43439 0.44033 Beta virt. eigenvalues -- 0.44634 0.44731 0.45067 0.45765 0.46031 Beta virt. eigenvalues -- 0.46760 0.47053 0.47909 0.48144 0.48288 Beta virt. eigenvalues -- 0.48577 0.48811 0.49308 0.49994 0.50313 Beta virt. eigenvalues -- 0.51045 0.51892 0.52356 0.52928 0.53389 Beta virt. eigenvalues -- 0.53963 0.54422 0.54623 0.55457 0.55776 Beta virt. eigenvalues -- 0.56205 0.56534 0.57226 0.57937 0.58100 Beta virt. eigenvalues -- 0.58915 0.59593 0.60196 0.60690 0.61027 Beta virt. eigenvalues -- 0.61322 0.61753 0.62480 0.62733 0.62946 Beta virt. eigenvalues -- 0.63441 0.64266 0.65033 0.66886 0.67123 Beta virt. eigenvalues -- 0.68051 0.68591 0.69450 0.70019 0.70973 Beta virt. eigenvalues -- 0.72075 0.72248 0.73803 0.74500 0.74520 Beta virt. eigenvalues -- 0.75019 0.75396 0.76072 0.77056 0.77462 Beta virt. eigenvalues -- 0.78017 0.78526 0.78997 0.79752 0.80776 Beta virt. eigenvalues -- 0.81092 0.81997 0.82794 0.82947 0.83578 Beta virt. eigenvalues -- 0.83901 0.84686 0.85004 0.85233 0.85431 Beta virt. eigenvalues -- 0.86522 0.87514 0.88472 0.88580 0.89390 Beta virt. eigenvalues -- 0.89677 0.90016 0.90613 0.91058 0.91608 Beta virt. eigenvalues -- 0.92695 0.92976 0.93324 0.94357 0.94537 Beta virt. eigenvalues -- 0.95450 0.95761 0.96800 0.97076 0.97604 Beta virt. eigenvalues -- 0.98493 0.98930 0.99188 0.99540 0.99948 Beta virt. eigenvalues -- 1.00623 1.00999 1.01393 1.02144 1.03371 Beta virt. eigenvalues -- 1.04473 1.04930 1.05610 1.06339 1.06936 Beta virt. eigenvalues -- 1.07895 1.08123 1.08873 1.08946 1.09615 Beta virt. eigenvalues -- 1.10552 1.11252 1.11474 1.11829 1.12741 Beta virt. eigenvalues -- 1.13190 1.13650 1.14357 1.14791 1.16013 Beta virt. eigenvalues -- 1.16274 1.16996 1.17523 1.18037 1.18744 Beta virt. eigenvalues -- 1.18818 1.19814 1.20675 1.21944 1.22423 Beta virt. eigenvalues -- 1.22886 1.23926 1.24552 1.25523 1.26603 Beta virt. eigenvalues -- 1.27299 1.27988 1.28629 1.29470 1.29716 Beta virt. eigenvalues -- 1.30475 1.30989 1.32572 1.33326 1.33860 Beta virt. eigenvalues -- 1.35262 1.35903 1.36671 1.37025 1.37396 Beta virt. eigenvalues -- 1.38350 1.39306 1.39826 1.41353 1.41582 Beta virt. eigenvalues -- 1.42444 1.43552 1.43702 1.44049 1.45027 Beta virt. eigenvalues -- 1.45251 1.46825 1.47177 1.48096 1.49491 Beta virt. eigenvalues -- 1.49815 1.50750 1.51321 1.51989 1.52828 Beta virt. eigenvalues -- 1.53922 1.54374 1.54983 1.55863 1.56244 Beta virt. eigenvalues -- 1.56624 1.57969 1.58620 1.59296 1.59393 Beta virt. eigenvalues -- 1.59528 1.60210 1.60995 1.61790 1.62604 Beta virt. eigenvalues -- 1.63133 1.63979 1.64159 1.64735 1.65272 Beta virt. eigenvalues -- 1.65491 1.66031 1.66764 1.67636 1.67928 Beta virt. eigenvalues -- 1.68517 1.69844 1.70326 1.71787 1.72139 Beta virt. eigenvalues -- 1.72204 1.73596 1.74411 1.75576 1.76150 Beta virt. eigenvalues -- 1.76683 1.77605 1.78272 1.78466 1.79003 Beta virt. eigenvalues -- 1.80069 1.80542 1.81836 1.82854 1.83385 Beta virt. eigenvalues -- 1.84359 1.84920 1.85872 1.86260 1.87471 Beta virt. eigenvalues -- 1.88858 1.88972 1.90103 1.91169 1.91688 Beta virt. eigenvalues -- 1.92499 1.93695 1.94291 1.94873 1.95598 Beta virt. eigenvalues -- 1.96698 1.98425 1.99074 2.00193 2.01038 Beta virt. eigenvalues -- 2.01568 2.02077 2.02907 2.04423 2.05004 Beta virt. eigenvalues -- 2.05891 2.06449 2.07312 2.08220 2.09550 Beta virt. eigenvalues -- 2.10106 2.11136 2.12266 2.12899 2.14457 Beta virt. eigenvalues -- 2.15272 2.15930 2.17043 2.17851 2.18708 Beta virt. eigenvalues -- 2.19278 2.19589 2.21867 2.22539 2.22787 Beta virt. eigenvalues -- 2.23379 2.24717 2.24825 2.26616 2.27100 Beta virt. eigenvalues -- 2.27721 2.30272 2.31363 2.32176 2.33640 Beta virt. eigenvalues -- 2.36623 2.36811 2.37504 2.38800 2.38981 Beta virt. eigenvalues -- 2.40578 2.42319 2.42982 2.44223 2.45245 Beta virt. eigenvalues -- 2.46114 2.47859 2.48614 2.49175 2.50458 Beta virt. eigenvalues -- 2.53593 2.54263 2.56104 2.56813 2.59448 Beta virt. eigenvalues -- 2.60808 2.63086 2.64051 2.65349 2.68297 Beta virt. eigenvalues -- 2.69874 2.71359 2.73729 2.74814 2.77751 Beta virt. eigenvalues -- 2.78665 2.81459 2.82986 2.83339 2.86589 Beta virt. eigenvalues -- 2.88981 2.89414 2.92372 2.95198 2.95706 Beta virt. eigenvalues -- 2.97082 2.99888 3.00871 3.03116 3.04689 Beta virt. eigenvalues -- 3.07780 3.09712 3.10455 3.12334 3.17307 Beta virt. eigenvalues -- 3.17767 3.21103 3.24895 3.26040 3.28612 Beta virt. eigenvalues -- 3.30683 3.31961 3.32612 3.34786 3.35183 Beta virt. eigenvalues -- 3.36935 3.37656 3.37719 3.39870 3.41483 Beta virt. eigenvalues -- 3.42861 3.45050 3.45499 3.46998 3.47476 Beta virt. eigenvalues -- 3.48095 3.48985 3.50088 3.51480 3.51854 Beta virt. eigenvalues -- 3.53745 3.55105 3.55777 3.56979 3.57671 Beta virt. eigenvalues -- 3.59197 3.60475 3.61027 3.62494 3.62889 Beta virt. eigenvalues -- 3.63821 3.65612 3.66518 3.66826 3.67675 Beta virt. eigenvalues -- 3.69516 3.70633 3.72111 3.72884 3.74004 Beta virt. eigenvalues -- 3.74697 3.75618 3.76155 3.77471 3.78712 Beta virt. eigenvalues -- 3.79244 3.79621 3.81380 3.82136 3.83831 Beta virt. eigenvalues -- 3.84854 3.85846 3.87500 3.88722 3.89561 Beta virt. eigenvalues -- 3.90338 3.92618 3.93796 3.94619 3.94883 Beta virt. eigenvalues -- 3.96347 3.97616 3.98628 4.00042 4.01744 Beta virt. eigenvalues -- 4.02380 4.03930 4.04860 4.05839 4.07913 Beta virt. eigenvalues -- 4.08926 4.09041 4.09523 4.11354 4.12013 Beta virt. eigenvalues -- 4.12769 4.14463 4.15845 4.16408 4.19123 Beta virt. eigenvalues -- 4.20169 4.20543 4.22437 4.24781 4.26307 Beta virt. eigenvalues -- 4.26656 4.28124 4.30411 4.31242 4.33580 Beta virt. eigenvalues -- 4.34857 4.36189 4.37582 4.38215 4.39211 Beta virt. eigenvalues -- 4.40997 4.42091 4.42546 4.44464 4.45817 Beta virt. eigenvalues -- 4.47506 4.49394 4.51602 4.52102 4.52515 Beta virt. eigenvalues -- 4.53783 4.55425 4.56099 4.57669 4.58684 Beta virt. eigenvalues -- 4.59905 4.61921 4.62485 4.63446 4.64341 Beta virt. eigenvalues -- 4.66494 4.67283 4.68873 4.69910 4.70876 Beta virt. eigenvalues -- 4.73938 4.75166 4.76020 4.77510 4.79423 Beta virt. eigenvalues -- 4.81543 4.82055 4.85254 4.85996 4.86863 Beta virt. eigenvalues -- 4.89283 4.90328 4.91318 4.91652 4.93016 Beta virt. eigenvalues -- 4.96255 4.97452 4.98897 5.00848 5.03234 Beta virt. eigenvalues -- 5.04928 5.06343 5.08218 5.09237 5.09514 Beta virt. eigenvalues -- 5.10657 5.12117 5.12527 5.13653 5.15308 Beta virt. eigenvalues -- 5.17117 5.17764 5.19274 5.20665 5.21827 Beta virt. eigenvalues -- 5.23845 5.25343 5.26278 5.28233 5.30250 Beta virt. eigenvalues -- 5.31929 5.32495 5.33780 5.35678 5.36132 Beta virt. eigenvalues -- 5.38259 5.39058 5.40644 5.42006 5.43534 Beta virt. eigenvalues -- 5.45173 5.46919 5.50174 5.50833 5.52674 Beta virt. eigenvalues -- 5.54237 5.56075 5.60516 5.62705 5.63908 Beta virt. eigenvalues -- 5.65356 5.66824 5.69294 5.72013 5.73555 Beta virt. eigenvalues -- 5.77399 5.82409 5.86266 5.87449 5.89458 Beta virt. eigenvalues -- 5.90175 5.91786 5.93681 5.95780 5.96336 Beta virt. eigenvalues -- 5.99109 6.00716 6.02322 6.05698 6.07461 Beta virt. eigenvalues -- 6.09465 6.13717 6.15919 6.19973 6.21639 Beta virt. eigenvalues -- 6.27174 6.32420 6.35178 6.42255 6.45593 Beta virt. eigenvalues -- 6.49791 6.52771 6.54674 6.58585 6.59635 Beta virt. eigenvalues -- 6.61287 6.62060 6.64274 6.66870 6.68673 Beta virt. eigenvalues -- 6.70980 6.73061 6.73871 6.79771 6.83436 Beta virt. eigenvalues -- 6.85153 6.86790 6.90530 6.97241 7.00006 Beta virt. eigenvalues -- 7.05637 7.06373 7.16912 7.18556 7.19374 Beta virt. eigenvalues -- 7.23020 7.25239 7.26459 7.35351 7.38822 Beta virt. eigenvalues -- 7.48213 7.55563 7.67875 7.78849 7.88987 Beta virt. eigenvalues -- 7.96072 8.26882 8.32726 13.45650 14.74452 Beta virt. eigenvalues -- 16.78987 17.32846 17.76473 17.83067 18.10581 Beta virt. eigenvalues -- 18.47761 19.40761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373963 0.440432 0.022629 -0.015818 -0.039047 -0.024798 2 C 0.440432 6.927137 0.452975 0.465144 -0.343746 0.002739 3 H 0.022629 0.452975 0.351872 -0.001383 -0.036388 -0.025602 4 H -0.015818 0.465144 -0.001383 0.428411 -0.053586 0.016207 5 C -0.039047 -0.343746 -0.036388 -0.053586 5.973439 -0.277879 6 C -0.024798 0.002739 -0.025602 0.016207 -0.277879 6.371610 7 H -0.006125 -0.060361 -0.021889 -0.005170 0.031061 0.228588 8 H -0.027829 -0.122240 -0.003748 -0.009921 -0.111786 0.351381 9 C 0.008888 -0.014491 0.004586 -0.003882 0.075780 -0.013758 10 H 0.001830 0.006582 0.000618 -0.000467 0.032626 -0.026871 11 H 0.000606 0.004471 0.002516 -0.000593 0.018695 -0.066073 12 C 0.000179 -0.018222 0.000323 -0.000948 -0.074937 0.002500 13 H -0.000047 -0.000308 -0.000248 -0.000002 -0.016188 0.023050 14 H 0.000109 0.001245 0.000243 -0.000040 0.000443 -0.019714 15 C -0.001077 -0.127661 -0.009775 -0.049389 -0.639376 -0.087712 16 H -0.004383 -0.039708 -0.004157 -0.002369 -0.071171 -0.020450 17 H 0.000224 0.017261 0.002378 -0.003493 -0.060530 -0.033848 18 H 0.000602 -0.033750 -0.004629 -0.006657 -0.083893 0.012528 19 O 0.002135 0.010762 -0.003438 -0.009507 -0.626977 0.153904 20 H 0.008455 -0.004006 -0.003305 0.004474 0.054945 -0.005606 21 O 0.000481 0.000387 0.000161 -0.000130 0.004682 0.028113 22 O -0.000237 0.004222 -0.000323 0.000583 -0.036844 0.046140 7 8 9 10 11 12 1 H -0.006125 -0.027829 0.008888 0.001830 0.000606 0.000179 2 C -0.060361 -0.122240 -0.014491 0.006582 0.004471 -0.018222 3 H -0.021889 -0.003748 0.004586 0.000618 0.002516 0.000323 4 H -0.005170 -0.009921 -0.003882 -0.000467 -0.000593 -0.000948 5 C 0.031061 -0.111786 0.075780 0.032626 0.018695 -0.074937 6 C 0.228588 0.351381 -0.013758 -0.026871 -0.066073 0.002500 7 H 0.673693 -0.000603 -0.095524 0.021662 -0.053047 -0.012415 8 H -0.000603 0.569416 -0.104197 -0.014651 -0.004651 0.024521 9 C -0.095524 -0.104197 6.005241 0.431024 0.465929 -0.232898 10 H 0.021662 -0.014651 0.431024 0.454337 -0.036359 -0.101243 11 H -0.053047 -0.004651 0.465929 -0.036359 0.518377 -0.058014 12 C -0.012415 0.024521 -0.232898 -0.101243 -0.058014 6.140627 13 H -0.002362 0.012166 -0.085207 -0.001081 -0.040527 0.403641 14 H -0.001680 -0.004482 -0.021038 -0.020062 0.013600 0.374880 15 C 0.020496 0.054344 -0.048299 -0.011422 -0.028447 0.011367 16 H 0.010989 0.011430 -0.000147 -0.002512 -0.004376 0.005494 17 H -0.002090 0.002108 -0.009987 -0.006225 0.002211 0.001132 18 H 0.000859 -0.000118 0.002406 0.000005 0.000555 -0.001476 19 O 0.002364 0.025474 -0.005293 -0.021128 0.011251 0.011938 20 H -0.003153 0.002592 0.005026 -0.001515 0.000470 0.001588 21 O -0.012462 -0.011679 0.127312 0.022007 0.001671 -0.159934 22 O -0.068711 0.032735 -0.022477 -0.005267 0.005764 -0.012576 13 14 15 16 17 18 1 H -0.000047 0.000109 -0.001077 -0.004383 0.000224 0.000602 2 C -0.000308 0.001245 -0.127661 -0.039708 0.017261 -0.033750 3 H -0.000248 0.000243 -0.009775 -0.004157 0.002378 -0.004629 4 H -0.000002 -0.000040 -0.049389 -0.002369 -0.003493 -0.006657 5 C -0.016188 0.000443 -0.639376 -0.071171 -0.060530 -0.083893 6 C 0.023050 -0.019714 -0.087712 -0.020450 -0.033848 0.012528 7 H -0.002362 -0.001680 0.020496 0.010989 -0.002090 0.000859 8 H 0.012166 -0.004482 0.054344 0.011430 0.002108 -0.000118 9 C -0.085207 -0.021038 -0.048299 -0.000147 -0.009987 0.002406 10 H -0.001081 -0.020062 -0.011422 -0.002512 -0.006225 0.000005 11 H -0.040527 0.013600 -0.028447 -0.004376 0.002211 0.000555 12 C 0.403641 0.374880 0.011367 0.005494 0.001132 -0.001476 13 H 0.461710 -0.041656 0.003517 0.000453 0.000376 -0.000193 14 H -0.041656 0.428747 0.002125 -0.000023 0.000606 -0.000071 15 C 0.003517 0.002125 6.952944 0.440147 0.392726 0.504547 16 H 0.000453 -0.000023 0.440147 0.380613 0.001059 -0.007850 17 H 0.000376 0.000606 0.392726 0.001059 0.406119 -0.020401 18 H -0.000193 -0.000071 0.504547 -0.007850 -0.020401 0.434689 19 O 0.001830 0.001024 0.043915 0.004193 0.046521 -0.009407 20 H -0.000235 0.000407 -0.025440 0.000899 -0.009018 0.000891 21 O 0.039103 -0.076450 -0.004782 -0.001656 -0.001839 0.000380 22 O 0.003631 0.005035 0.001034 0.000184 0.000220 0.000019 19 20 21 22 1 H 0.002135 0.008455 0.000481 -0.000237 2 C 0.010762 -0.004006 0.000387 0.004222 3 H -0.003438 -0.003305 0.000161 -0.000323 4 H -0.009507 0.004474 -0.000130 0.000583 5 C -0.626977 0.054945 0.004682 -0.036844 6 C 0.153904 -0.005606 0.028113 0.046140 7 H 0.002364 -0.003153 -0.012462 -0.068711 8 H 0.025474 0.002592 -0.011679 0.032735 9 C -0.005293 0.005026 0.127312 -0.022477 10 H -0.021128 -0.001515 0.022007 -0.005267 11 H 0.011251 0.000470 0.001671 0.005764 12 C 0.011938 0.001588 -0.159934 -0.012576 13 H 0.001830 -0.000235 0.039103 0.003631 14 H 0.001024 0.000407 -0.076450 0.005035 15 C 0.043915 -0.025440 -0.004782 0.001034 16 H 0.004193 0.000899 -0.001656 0.000184 17 H 0.046521 -0.009018 -0.001839 0.000220 18 H -0.009407 0.000891 0.000380 0.000019 19 O 9.135725 0.111295 -0.002326 0.000510 20 H 0.111295 0.736973 0.000377 -0.000934 21 O -0.002326 0.000377 8.533350 -0.292890 22 O 0.000510 -0.000934 -0.292890 8.673185 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003599 -0.006663 0.000522 -0.006738 0.008723 -0.002215 2 C -0.006663 0.013359 -0.001058 0.007393 -0.012707 0.001580 3 H 0.000522 -0.001058 0.000266 -0.000510 0.001013 -0.000913 4 H -0.006738 0.007393 -0.000510 0.013101 -0.013501 -0.001950 5 C 0.008723 -0.012707 0.001013 -0.013501 0.028503 0.005646 6 C -0.002215 0.001580 -0.000913 -0.001950 0.005646 0.008005 7 H 0.002661 -0.008218 0.000940 -0.002057 0.009085 -0.023249 8 H 0.001134 -0.000450 -0.000010 -0.000366 -0.004123 0.003880 9 C 0.000516 -0.002730 0.000068 -0.001391 0.002195 0.000146 10 H 0.000111 -0.002211 0.000079 -0.000465 0.012266 -0.015572 11 H -0.000003 -0.000171 -0.000024 -0.000139 0.001863 0.001341 12 C 0.000127 -0.000224 0.000010 -0.000064 0.000536 0.004158 13 H 0.000026 0.000273 0.000015 0.000017 -0.003746 0.001789 14 H 0.000010 0.000716 0.000023 0.000083 -0.006630 0.005947 15 C -0.001201 0.005320 -0.000074 0.005130 -0.014370 0.006995 16 H -0.000161 0.002209 -0.000129 0.001192 -0.004610 0.003826 17 H -0.000263 0.003229 -0.000070 0.001479 -0.009062 0.003319 18 H 0.000062 -0.001913 0.000117 -0.001793 0.005152 -0.003389 19 O -0.001299 0.003367 -0.000186 0.002383 -0.007844 0.003140 20 H 0.000999 -0.001975 0.000121 -0.001637 0.003274 -0.001143 21 O 0.000004 -0.001429 0.000015 -0.000149 0.010048 -0.012183 22 O -0.000073 0.001796 -0.000155 0.000179 -0.006115 0.013512 7 8 9 10 11 12 1 H 0.002661 0.001134 0.000516 0.000111 -0.000003 0.000127 2 C -0.008218 -0.000450 -0.002730 -0.002211 -0.000171 -0.000224 3 H 0.000940 -0.000010 0.000068 0.000079 -0.000024 0.000010 4 H -0.002057 -0.000366 -0.001391 -0.000465 -0.000139 -0.000064 5 C 0.009085 -0.004123 0.002195 0.012266 0.001863 0.000536 6 C -0.023249 0.003880 0.000146 -0.015572 0.001341 0.004158 7 H 0.031956 -0.002558 -0.002476 0.007676 0.002266 0.003691 8 H -0.002558 0.001778 0.001649 -0.002281 0.001604 -0.000980 9 C -0.002476 0.001649 0.022696 -0.001538 -0.006270 -0.008988 10 H 0.007676 -0.002281 -0.001538 0.016735 0.004642 0.002699 11 H 0.002266 0.001604 -0.006270 0.004642 -0.006373 -0.001036 12 C 0.003691 -0.000980 -0.008988 0.002699 -0.001036 0.006055 13 H -0.003130 -0.000100 0.004212 -0.009396 0.001976 -0.008613 14 H -0.005984 0.002082 0.009536 -0.003494 -0.000809 -0.005976 15 C -0.006044 -0.000225 0.000662 -0.003336 0.000697 -0.000504 16 H -0.002895 -0.000040 -0.000106 -0.000392 0.000449 -0.000291 17 H -0.002406 -0.000057 -0.001724 -0.002151 -0.000076 -0.000158 18 H 0.001225 0.000035 0.000416 0.000207 -0.000325 0.000184 19 O -0.003522 0.000089 -0.000861 -0.004379 0.000138 -0.000066 20 H 0.001627 0.000316 0.000490 0.002031 0.000056 0.000133 21 O 0.017399 0.000285 -0.012078 0.004356 0.000780 -0.020162 22 O -0.019940 0.000582 0.006995 -0.002012 -0.001668 0.018519 13 14 15 16 17 18 1 H 0.000026 0.000010 -0.001201 -0.000161 -0.000263 0.000062 2 C 0.000273 0.000716 0.005320 0.002209 0.003229 -0.001913 3 H 0.000015 0.000023 -0.000074 -0.000129 -0.000070 0.000117 4 H 0.000017 0.000083 0.005130 0.001192 0.001479 -0.001793 5 C -0.003746 -0.006630 -0.014370 -0.004610 -0.009062 0.005152 6 C 0.001789 0.005947 0.006995 0.003826 0.003319 -0.003389 7 H -0.003130 -0.005984 -0.006044 -0.002895 -0.002406 0.001225 8 H -0.000100 0.002082 -0.000225 -0.000040 -0.000057 0.000035 9 C 0.004212 0.009536 0.000662 -0.000106 -0.001724 0.000416 10 H -0.009396 -0.003494 -0.003336 -0.000392 -0.002151 0.000207 11 H 0.001976 -0.000809 0.000697 0.000449 -0.000076 -0.000325 12 C -0.008613 -0.005976 -0.000504 -0.000291 -0.000158 0.000184 13 H 0.011958 0.007339 0.000643 0.000000 0.000175 0.000022 14 H 0.007339 -0.002445 0.000784 0.000054 0.000117 0.000015 15 C 0.000643 0.000784 0.001097 -0.000404 0.001080 0.002155 16 H 0.000000 0.000054 -0.000404 -0.000696 0.000138 0.001135 17 H 0.000175 0.000117 0.001080 0.000138 0.004818 -0.000342 18 H 0.000022 0.000015 0.002155 0.001135 -0.000342 -0.002540 19 O 0.000322 0.000623 0.003301 0.000557 0.002565 -0.000819 20 H -0.000153 -0.000429 -0.001796 -0.000245 -0.000945 0.000402 21 O 0.000869 0.000523 -0.002142 -0.000171 -0.000378 -0.000002 22 O -0.000121 -0.007591 0.001936 0.000370 0.000372 -0.000077 19 20 21 22 1 H -0.001299 0.000999 0.000004 -0.000073 2 C 0.003367 -0.001975 -0.001429 0.001796 3 H -0.000186 0.000121 0.000015 -0.000155 4 H 0.002383 -0.001637 -0.000149 0.000179 5 C -0.007844 0.003274 0.010048 -0.006115 6 C 0.003140 -0.001143 -0.012183 0.013512 7 H -0.003522 0.001627 0.017399 -0.019940 8 H 0.000089 0.000316 0.000285 0.000582 9 C -0.000861 0.000490 -0.012078 0.006995 10 H -0.004379 0.002031 0.004356 -0.002012 11 H 0.000138 0.000056 0.000780 -0.001668 12 C -0.000066 0.000133 -0.020162 0.018519 13 H 0.000322 -0.000153 0.000869 -0.000121 14 H 0.000623 -0.000429 0.000523 -0.007591 15 C 0.003301 -0.001796 -0.002142 0.001936 16 H 0.000557 -0.000245 -0.000171 0.000370 17 H 0.002565 -0.000945 -0.000378 0.000372 18 H -0.000819 0.000402 -0.000002 -0.000077 19 O 0.004398 -0.002604 -0.000565 0.000487 20 H -0.002604 0.001873 0.000260 -0.000178 21 O -0.000565 0.000260 0.471286 -0.159830 22 O 0.000487 -0.000178 -0.159830 0.849469 Mulliken charges and spin densities: 1 2 1 H 0.258826 -0.000123 2 C -1.568865 -0.000507 3 H 0.276584 0.000061 4 H 0.248537 0.000199 5 C 2.280677 0.005595 6 C -0.634449 0.002673 7 H 0.355879 -0.003953 8 H 0.329738 0.002244 9 C -0.468997 0.011419 10 H 0.278113 0.003574 11 H 0.245971 -0.001080 12 C -0.305530 -0.010952 13 H 0.238577 0.004377 14 H 0.356753 -0.005505 15 C -1.393782 -0.000298 16 H 0.303340 -0.000210 17 H 0.274490 -0.000339 18 H 0.210963 -0.000073 19 O -0.884766 -0.000776 20 H 0.124818 0.000479 21 O -0.193878 0.296736 22 O -0.332999 0.696459 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.784919 -0.000370 5 C 2.280677 0.005595 6 C 0.051168 0.000963 9 C 0.055087 0.013913 12 C 0.289800 -0.012080 15 C -0.604989 -0.000919 19 O -0.759948 -0.000297 21 O -0.193878 0.296736 22 O -0.332999 0.696459 Electronic spatial extent (au): = 1657.2081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0099 Y= -0.8880 Z= -0.9628 Tot= 1.6539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9169 YY= -58.0441 ZZ= -52.4908 XY= -9.7414 XZ= -2.2227 YZ= -0.5769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7663 YY= 0.1065 ZZ= 5.6598 XY= -9.7414 XZ= -2.2227 YZ= -0.5769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0171 YYY= -2.4915 ZZZ= -12.5082 XYY= 7.5107 XXY= -9.3091 XXZ= -7.1462 XZZ= -1.0785 YZZ= 0.1251 YYZ= 1.5626 XYZ= 2.6967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1550.5595 YYYY= -364.0902 ZZZZ= -222.3846 XXXY= -47.6210 XXXZ= -16.8037 YYYX= 0.4346 YYYZ= 2.3522 ZZZX= 29.4405 ZZZY= 7.6234 XXYY= -327.7588 XXZZ= -279.8346 YYZZ= -100.1719 XXYZ= -4.5668 YYXZ= -1.0039 ZZXY= 5.3621 N-N= 4.893064555214D+02 E-N=-2.058803216489D+03 KE= 4.593182160812D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01226 0.00437 0.00409 2 C(13) -0.00006 -0.06315 -0.02253 -0.02106 3 H(1) 0.00000 -0.00415 -0.00148 -0.00138 4 H(1) 0.00002 0.10609 0.03786 0.03539 5 C(13) 0.00157 1.76116 0.62843 0.58746 6 C(13) 0.00016 0.18055 0.06443 0.06023 7 H(1) 0.00035 1.56450 0.55825 0.52186 8 H(1) 0.00012 0.54897 0.19588 0.18312 9 C(13) 0.01272 14.30293 5.10364 4.77094 10 H(1) 0.00075 3.34219 1.19258 1.11483 11 H(1) -0.00008 -0.37221 -0.13281 -0.12416 12 C(13) -0.01087 -12.21791 -4.35965 -4.07546 13 H(1) 0.00173 7.74723 2.76440 2.58420 14 H(1) 0.00130 5.79377 2.06736 1.93259 15 C(13) -0.00008 -0.08523 -0.03041 -0.02843 16 H(1) 0.00000 0.00686 0.00245 0.00229 17 H(1) 0.00000 -0.00988 -0.00352 -0.00330 18 H(1) 0.00000 0.00808 0.00288 0.00270 19 O(17) -0.00003 0.01800 0.00642 0.00601 20 H(1) 0.00000 0.01609 0.00574 0.00537 21 O(17) 0.04210 -25.51974 -9.10608 -8.51247 22 O(17) 0.04001 -24.25650 -8.65532 -8.09110 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001734 -0.000895 -0.000839 2 Atom 0.001984 -0.000894 -0.001090 3 Atom 0.002041 -0.000878 -0.001163 4 Atom 0.001186 -0.000566 -0.000620 5 Atom 0.005611 -0.002709 -0.002902 6 Atom 0.009140 -0.004091 -0.005049 7 Atom 0.013327 -0.006003 -0.007324 8 Atom 0.005700 -0.003894 -0.001805 9 Atom 0.025200 -0.009644 -0.015556 10 Atom 0.000924 0.001474 -0.002398 11 Atom 0.002193 0.000117 -0.002310 12 Atom 0.000517 0.006751 -0.007269 13 Atom -0.008101 0.013836 -0.005734 14 Atom -0.007435 0.001688 0.005747 15 Atom 0.001755 -0.000856 -0.000898 16 Atom 0.001735 -0.001149 -0.000586 17 Atom 0.001315 -0.000478 -0.000836 18 Atom 0.001063 -0.000533 -0.000529 19 Atom 0.001115 -0.000184 -0.000931 20 Atom 0.001234 -0.000731 -0.000503 21 Atom 1.004449 -0.751550 -0.252899 22 Atom 1.871016 -1.379500 -0.491517 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000504 0.000788 -0.000177 2 Atom -0.000381 0.000236 -0.000051 3 Atom -0.000804 -0.000259 0.000064 4 Atom -0.000131 0.000090 -0.000013 5 Atom 0.000922 -0.000290 -0.000050 6 Atom 0.003708 0.002607 0.000511 7 Atom -0.000101 -0.002878 -0.000109 8 Atom 0.001281 0.005297 0.000422 9 Atom 0.011946 -0.000082 0.000023 10 Atom 0.003964 0.001457 0.002195 11 Atom 0.006621 -0.003571 -0.003066 12 Atom 0.008022 0.007263 0.009581 13 Atom 0.002735 0.000279 0.006276 14 Atom 0.005182 0.007109 0.012587 15 Atom 0.000720 -0.000747 -0.000208 16 Atom 0.000427 -0.001400 -0.000206 17 Atom 0.001182 -0.000773 -0.000381 18 Atom 0.000372 -0.000408 -0.000097 19 Atom 0.001153 0.000686 0.000253 20 Atom 0.000577 0.000930 0.000245 21 Atom -0.368448 -1.017645 0.253822 22 Atom -0.693099 -1.824631 0.386259 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.573 -0.204 -0.191 -0.1897 0.3665 0.9109 1 H(1) Bbb -0.0010 -0.522 -0.186 -0.174 0.2607 0.9132 -0.3132 Bcc 0.0021 1.095 0.391 0.365 0.9466 -0.1781 0.2688 Baa -0.0011 -0.149 -0.053 -0.050 -0.0598 0.1277 0.9900 2 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 0.1378 0.9833 -0.1185 Bcc 0.0021 0.275 0.098 0.092 0.9886 -0.1293 0.0764 Baa -0.0012 -0.632 -0.225 -0.211 0.0826 0.0102 0.9965 3 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.2468 0.9686 -0.0304 Bcc 0.0023 1.210 0.432 0.404 0.9655 -0.2484 -0.0775 Baa -0.0006 -0.334 -0.119 -0.111 -0.0395 0.1341 0.9902 4 H(1) Bbb -0.0006 -0.307 -0.109 -0.102 0.0802 0.9882 -0.1306 Bcc 0.0012 0.641 0.229 0.214 0.9960 -0.0743 0.0498 Baa -0.0029 -0.391 -0.140 -0.130 0.0151 0.1702 0.9853 5 C(13) Bbb -0.0028 -0.377 -0.134 -0.126 -0.1131 0.9794 -0.1675 Bcc 0.0057 0.768 0.274 0.256 0.9935 0.1089 -0.0341 Baa -0.0056 -0.745 -0.266 -0.249 -0.2324 0.2624 0.9365 6 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 -0.1877 0.9327 -0.3079 Bcc 0.0106 1.417 0.506 0.473 0.9543 0.2474 0.1675 Baa -0.0077 -4.122 -1.471 -1.375 0.1354 0.0707 0.9883 7 H(1) Bbb -0.0060 -3.199 -1.141 -1.067 -0.0053 0.9975 -0.0707 Bcc 0.0137 7.321 2.612 2.442 0.9908 -0.0043 -0.1355 Baa -0.0046 -2.466 -0.880 -0.823 -0.4625 0.3398 0.8190 8 H(1) Bbb -0.0040 -2.113 -0.754 -0.705 0.0677 0.9345 -0.3495 Bcc 0.0086 4.578 1.634 1.527 0.8840 0.1062 0.4552 Baa -0.0156 -2.088 -0.745 -0.696 0.0077 -0.0194 0.9998 9 C(13) Bbb -0.0133 -1.791 -0.639 -0.597 -0.2959 0.9550 0.0209 Bcc 0.0289 3.878 1.384 1.294 0.9552 0.2960 -0.0016 Baa -0.0035 -1.843 -0.658 -0.615 0.2120 -0.5348 0.8180 10 H(1) Bbb -0.0025 -1.348 -0.481 -0.450 0.7380 -0.4611 -0.4927 Bcc 0.0060 3.191 1.139 1.064 0.6407 0.7081 0.2969 Baa -0.0055 -2.959 -1.056 -0.987 -0.6486 0.7611 0.0053 11 H(1) Bbb -0.0042 -2.217 -0.791 -0.739 0.2809 0.2329 0.9311 Bcc 0.0097 5.176 1.847 1.727 0.7074 0.6054 -0.3648 Baa -0.0130 -1.747 -0.623 -0.583 -0.2959 -0.3167 0.9012 12 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 0.8020 -0.5948 0.0543 Bcc 0.0180 2.410 0.860 0.804 0.5189 0.7389 0.4300 Baa -0.0086 -4.609 -1.645 -1.537 0.8999 -0.2154 0.3792 13 H(1) Bbb -0.0073 -3.917 -1.398 -1.306 -0.4216 -0.2072 0.8828 Bcc 0.0160 8.526 3.042 2.844 0.1116 0.9543 0.2773 Baa -0.0106 -5.639 -2.012 -1.881 0.8798 0.1043 -0.4638 14 H(1) Bbb -0.0088 -4.681 -1.670 -1.562 -0.3591 0.7851 -0.5047 Bcc 0.0193 10.320 3.682 3.442 0.3115 0.6106 0.7282 Baa -0.0011 -0.148 -0.053 -0.049 0.1718 0.2939 0.9403 15 C(13) Bbb -0.0010 -0.139 -0.050 -0.046 -0.3009 0.9245 -0.2339 Bcc 0.0021 0.287 0.102 0.096 0.9380 0.2427 -0.2473 Baa -0.0012 -0.664 -0.237 -0.222 0.4055 0.1350 0.9041 16 H(1) Bbb -0.0012 -0.646 -0.231 -0.216 -0.1749 0.9822 -0.0683 Bcc 0.0025 1.310 0.468 0.437 0.8972 0.1304 -0.4219 Baa -0.0011 -0.579 -0.207 -0.193 0.3075 -0.0023 0.9515 17 H(1) Bbb -0.0011 -0.568 -0.203 -0.190 -0.4059 0.9041 0.1334 Bcc 0.0022 1.147 0.409 0.383 0.8606 0.4273 -0.2771 Baa -0.0006 -0.337 -0.120 -0.112 0.1198 0.4339 0.8930 18 H(1) Bbb -0.0006 -0.327 -0.117 -0.109 -0.2884 0.8758 -0.3869 Bcc 0.0012 0.664 0.237 0.221 0.9500 0.2112 -0.2301 Baa -0.0012 0.084 0.030 0.028 -0.3810 0.2167 0.8988 19 O(17) Bbb -0.0008 0.058 0.021 0.019 -0.3794 0.8499 -0.3657 Bcc 0.0020 -0.142 -0.051 -0.048 0.8432 0.4803 0.2416 Baa -0.0009 -0.484 -0.173 -0.162 -0.4343 0.1960 0.8792 20 H(1) Bbb -0.0009 -0.473 -0.169 -0.158 -0.1361 0.9505 -0.2792 Bcc 0.0018 0.957 0.341 0.319 0.8904 0.2409 0.3862 Baa -0.8693 62.901 22.445 20.982 -0.1959 0.7497 -0.6321 21 O(17) Bbb -0.7851 56.812 20.272 18.951 0.4762 0.6363 0.6070 Bcc 1.6544 -119.714 -42.717 -39.932 0.8573 -0.1821 -0.4816 Baa -1.5246 110.319 39.365 36.799 0.0608 0.9654 -0.2536 22 O(17) Bbb -1.4823 107.258 38.272 35.777 0.4993 0.1906 0.8452 Bcc 3.0069 -217.577 -77.637 -72.576 0.8643 -0.1780 -0.4704 --------------------------------------------------------------------------------- 1\1\GINC-NODE138\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M092\\0,2\H,-2.1083699 156,-1.7941099282,1.26895558\C,-2.344383731,-1.420206907,0.2697112778\ H,-2.0334975421,-2.1780378785,-0.4498135992\H,-3.4236803078,-1.2902233 675,0.1947040851\C,-1.6362856765,-0.0942296452,0.0067356574\C,-0.12249 63132,-0.2772694256,0.1950112995\H,0.2218279384,-1.0777480473,-0.46250 78003\H,0.0500856839,-0.6317459085,1.2166105344\C,0.6971050635,0.98447 53243,-0.0420461032\H,0.2560466203,1.8125664142,0.5173398797\H,0.67330 38544,1.2677597071,-1.0955920985\C,2.1432024879,0.8664860209,0.3922995 602\H,2.6781391391,1.8030475269,0.2401210021\H,2.2425998033,0.54366266 67,1.427868144\C,-1.9815360578,0.4234462026,-1.3823146622\H,-1.5629518 151,-0.2288485721,-2.1490003046\H,-1.5927374647,1.4298150055,-1.528784 132\H,-3.0630068567,0.4608792678,-1.5078068364\O,-2.1228472845,0.89889 48964,0.9130041\H,-2.0647752238,0.5518840581,1.8045471231\O,2.86195919 71,-0.0909560292,-0.422014274\O,2.8376424008,-1.2895123813,0.086712567 1\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0460205\S2=0.75466\S2-1= 0.\S2A=0.750014\RMSD=8.614e-09\RMSF=2.711e-05\Dipole=-0.3992997,0.3615 258,0.3650541\Quadrupole=-4.3001606,0.05328,4.2468806,7.2944302,1.3696 172,-0.2540308\PG=C01 [X(C6H13O3)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 4 days 6 hours 29 minutes 14.9 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 19:57:25 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r092-avtz.chk" ---- M092 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.1083699156,-1.7941099282,1.26895558 C,0,-2.344383731,-1.420206907,0.2697112778 H,0,-2.0334975421,-2.1780378785,-0.4498135992 H,0,-3.4236803078,-1.2902233675,0.1947040851 C,0,-1.6362856765,-0.0942296452,0.0067356574 C,0,-0.1224963132,-0.2772694256,0.1950112995 H,0,0.2218279384,-1.0777480473,-0.4625078003 H,0,0.0500856839,-0.6317459085,1.2166105344 C,0,0.6971050635,0.9844753243,-0.0420461032 H,0,0.2560466203,1.8125664142,0.5173398797 H,0,0.6733038544,1.2677597071,-1.0955920985 C,0,2.1432024879,0.8664860209,0.3922995602 H,0,2.6781391391,1.8030475269,0.2401210021 H,0,2.2425998033,0.5436626667,1.427868144 C,0,-1.9815360578,0.4234462026,-1.3823146622 H,0,-1.5629518151,-0.2288485721,-2.1490003046 H,0,-1.5927374647,1.4298150055,-1.528784132 H,0,-3.0630068567,0.4608792678,-1.5078068364 O,0,-2.1228472845,0.8988948964,0.9130041 H,0,-2.0647752238,0.5518840581,1.8045471231 O,0,2.8619591971,-0.0909560292,-0.422014274 O,0,2.8376424008,-1.2895123813,0.0867125671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.526 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5364 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5221 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4298 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.095 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5231 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5145 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4479 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0888 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9585 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3023 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7024 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5237 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7744 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6579 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.973 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1257 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4236 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3372 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.6576 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0769 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8993 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.3682 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.925 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.9494 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.357 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.9529 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.119 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1809 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.3308 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7063 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.8673 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7868 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.3214 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.5381 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.2149 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.5114 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.359 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.0495 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.253 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.0622 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.5614 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.8639 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9991 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7436 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7064 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8938 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.5114 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 112.3104 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.7402 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.4991 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.8707 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.8443 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.9164 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.5448 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.8 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.4394 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.189 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.3095 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.3035 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.9772 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.4213 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 178.9657 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 57.2464 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.7732 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.1601 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.5592 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.0305 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.2891 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.0384 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.1812 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.4992 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.2501 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.6792 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.9988 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.2519 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 51.6906 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -68.6314 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 170.436 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 49.181 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -68.1933 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 169.1966 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 172.2053 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 54.8311 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -67.779 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -71.8601 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 170.7656 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 48.1555 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -177.7557 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -53.7714 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 66.4347 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -56.6137 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 67.3707 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -172.4232 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 58.4528 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -177.5629 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -57.3567 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -91.8384 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 148.1461 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 31.5326 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 -2.108370 -1.794110 1.268956 2 6 0 -2.344384 -1.420207 0.269711 3 1 0 -2.033498 -2.178038 -0.449814 4 1 0 -3.423680 -1.290223 0.194704 5 6 0 -1.636286 -0.094230 0.006736 6 6 0 -0.122496 -0.277269 0.195011 7 1 0 0.221828 -1.077748 -0.462508 8 1 0 0.050086 -0.631746 1.216611 9 6 0 0.697105 0.984475 -0.042046 10 1 0 0.256047 1.812566 0.517340 11 1 0 0.673304 1.267760 -1.095592 12 6 0 2.143202 0.866486 0.392300 13 1 0 2.678139 1.803048 0.240121 14 1 0 2.242600 0.543663 1.427868 15 6 0 -1.981536 0.423446 -1.382315 16 1 0 -1.562952 -0.228849 -2.149000 17 1 0 -1.592737 1.429815 -1.528784 18 1 0 -3.063007 0.460879 -1.507807 19 8 0 -2.122847 0.898895 0.913004 20 1 0 -2.064775 0.551884 1.804547 21 8 0 2.861959 -0.090956 -0.422014 22 8 0 2.837642 -1.289512 0.086713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092701 0.000000 3 H 1.762718 1.090263 0.000000 4 H 1.771429 1.089680 1.770939 0.000000 5 C 2.169252 1.526032 2.169901 2.158822 0.000000 6 C 2.719900 2.499734 2.771398 3.453099 1.536395 7 H 2.990144 2.690514 2.509441 3.710364 2.154085 8 H 2.452093 2.692912 3.083716 3.680344 2.143961 9 C 4.160523 3.889774 4.198089 4.712874 2.571127 10 H 4.377614 4.156246 4.701311 4.824084 2.734504 11 H 4.764855 4.265637 4.429145 4.999342 2.899025 12 C 5.091480 5.038097 5.236707 5.973326 3.918694 13 H 6.075254 5.967913 6.206816 6.841242 4.718940 14 H 4.941798 5.122356 5.405400 6.081987 4.179985 15 C 3.458739 2.501980 2.764051 2.739239 1.522054 16 H 3.798677 2.807158 2.628305 3.175181 2.161180 17 H 4.299641 3.452851 3.791444 3.704237 2.163892 18 H 3.702258 2.685977 3.023760 2.468803 2.153490 19 O 2.716466 2.416844 3.366418 2.645819 1.429812 20 H 2.406750 2.514567 3.540564 2.798496 1.957854 21 O 5.519446 5.417693 5.321859 6.428674 4.518633 22 O 5.110318 5.186903 4.980496 6.262254 4.631536 6 7 8 9 10 6 C 0.000000 7 H 1.091630 0.000000 8 H 1.095036 1.745810 0.000000 9 C 1.523136 2.157647 2.148260 0.000000 10 H 2.148163 3.052080 2.550698 1.092328 0.000000 11 H 2.164733 2.471039 3.056600 1.091227 1.752846 12 C 2.545681 2.863987 2.702837 1.514522 2.114725 13 H 3.489027 3.850472 3.713276 2.161984 2.437924 14 H 2.790617 3.207181 2.496664 2.177962 2.526969 15 C 2.536728 2.820362 3.463427 3.047325 3.247325 16 H 2.751663 2.598139 3.753872 3.319528 3.819097 17 H 2.836762 3.273754 3.806060 2.766242 2.784084 18 H 3.477219 3.774939 4.278741 4.069527 4.116357 19 O 2.429049 3.361049 2.675196 2.978519 2.578853 20 H 2.655287 3.608849 2.493850 3.350377 2.938101 21 O 3.053262 2.818810 3.299118 2.446941 3.361036 22 O 3.130301 2.681226 3.078928 3.125620 4.058691 11 12 13 14 15 11 H 0.000000 12 C 2.129658 0.000000 13 H 2.467798 1.089249 0.000000 14 H 3.058571 1.089264 1.785074 0.000000 15 C 2.800580 4.512096 5.123297 5.074929 0.000000 16 H 2.889696 4.625315 5.274785 5.279487 1.090187 17 H 2.312760 4.238532 4.637749 4.923096 1.088759 18 H 3.844606 5.556936 6.149587 6.064198 1.089371 19 O 3.462511 4.297833 4.931504 4.410034 2.348299 20 H 4.052205 4.449775 5.148599 4.323822 3.190535 21 O 2.662711 1.447900 2.014811 2.051441 4.964497 22 O 3.552724 2.285598 3.100468 2.348043 5.321348 16 17 18 19 20 16 H 0.000000 17 H 1.771079 0.000000 18 H 1.771163 1.760957 0.000000 19 O 3.310764 2.554451 2.633644 0.000000 20 H 4.061023 3.479178 3.460699 0.958456 0.000000 21 O 4.751982 4.835494 6.048859 5.254558 5.444587 22 O 5.048628 5.443605 6.357989 5.484373 5.511388 21 22 21 O 0.000000 22 O 1.302279 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.093063 1.830703 -1.212008 2 6 0 -2.334718 1.424751 -0.226715 3 1 0 -2.027724 2.158798 0.518674 4 1 0 -3.414439 1.292789 -0.161973 5 6 0 -1.628327 0.090711 -0.002833 6 6 0 -0.113478 0.279212 -0.176644 7 1 0 0.227306 1.057878 0.508339 8 1 0 0.064867 0.666493 -1.185261 9 6 0 0.704569 -0.989830 0.024035 10 1 0 0.266500 -1.799235 -0.564301 11 1 0 0.674836 -1.307042 1.067715 12 6 0 2.153090 -0.858360 -0.398196 13 1 0 2.687008 -1.799543 -0.273417 14 1 0 2.258325 -0.502238 -1.422207 15 6 0 -1.981419 -0.471511 1.366795 16 1 0 -1.567011 0.155491 2.156505 17 1 0 -1.593617 -1.482229 1.482794 18 1 0 -3.063580 -0.512604 1.484978 19 8 0 -2.109990 -0.872403 -0.943457 20 1 0 -2.046880 -0.496751 -1.822969 21 8 0 2.867453 0.071982 0.450664 22 8 0 2.846183 1.286378 -0.019147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9430961 0.7746515 0.7220626 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.3211756584 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.3064555214 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.56D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r092-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046020545 A.U. after 2 cycles NFock= 2 Conv=0.70D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11948146D+03 **** Warning!!: The largest beta MO coefficient is 0.12393221D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.09D+01 1.59D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.08D+01 3.41D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.91D-01 1.57D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.74D-02 1.40D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.98D-04 1.10D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.60D-06 1.00D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-08 7.85D-06. 37 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.58D-10 7.25D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.74D-12 6.67D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.97D-14 8.21D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.34D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 506 with 69 vectors. Isotropic polarizability for W= 0.000000 88.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37304 -19.32031 -19.25417 -10.35152 -10.34977 Alpha occ. eigenvalues -- -10.29639 -10.28722 -10.27885 -10.27447 -1.30654 Alpha occ. eigenvalues -- -1.13209 -0.98894 -0.91212 -0.86487 -0.79731 Alpha occ. eigenvalues -- -0.78266 -0.71153 -0.67095 -0.62123 -0.61169 Alpha occ. eigenvalues -- -0.59025 -0.57579 -0.55476 -0.54791 -0.52703 Alpha occ. eigenvalues -- -0.50078 -0.49353 -0.47405 -0.46670 -0.46083 Alpha occ. eigenvalues -- -0.45033 -0.42965 -0.42840 -0.40595 -0.36824 Alpha occ. eigenvalues -- -0.36707 -0.35630 Alpha virt. eigenvalues -- 0.02730 0.03235 0.03602 0.04494 0.05000 Alpha virt. eigenvalues -- 0.05229 0.05682 0.05952 0.06942 0.07233 Alpha virt. eigenvalues -- 0.07780 0.08200 0.09198 0.10432 0.10665 Alpha virt. eigenvalues -- 0.10757 0.11120 0.11921 0.12173 0.12339 Alpha virt. eigenvalues -- 0.13110 0.13276 0.13583 0.13930 0.14576 Alpha virt. eigenvalues -- 0.14910 0.15194 0.15642 0.15686 0.16281 Alpha virt. eigenvalues -- 0.16874 0.17285 0.18265 0.18474 0.19172 Alpha virt. eigenvalues -- 0.19860 0.20470 0.20809 0.21242 0.21620 Alpha virt. eigenvalues -- 0.22682 0.22801 0.23066 0.23376 0.23793 Alpha virt. eigenvalues -- 0.24150 0.24752 0.25385 0.25822 0.26583 Alpha virt. eigenvalues -- 0.26902 0.27137 0.27661 0.28541 0.28871 Alpha virt. eigenvalues -- 0.29005 0.29377 0.30197 0.30303 0.30860 Alpha virt. eigenvalues -- 0.31489 0.31543 0.32271 0.32678 0.33290 Alpha virt. eigenvalues -- 0.33572 0.33993 0.34573 0.35340 0.35812 Alpha virt. eigenvalues -- 0.36337 0.36627 0.36824 0.37152 0.37929 Alpha virt. eigenvalues -- 0.38293 0.38585 0.38937 0.39270 0.39508 Alpha virt. eigenvalues -- 0.40171 0.40349 0.40849 0.41204 0.41644 Alpha virt. eigenvalues -- 0.42021 0.42813 0.43411 0.44008 0.44587 Alpha virt. eigenvalues -- 0.44703 0.45045 0.45737 0.45980 0.46732 Alpha virt. eigenvalues -- 0.46986 0.47885 0.48070 0.48265 0.48532 Alpha virt. eigenvalues -- 0.48775 0.49289 0.49973 0.50295 0.51027 Alpha virt. eigenvalues -- 0.51891 0.52300 0.52860 0.53324 0.53922 Alpha virt. eigenvalues -- 0.54390 0.54607 0.55428 0.55745 0.56177 Alpha virt. eigenvalues -- 0.56538 0.57163 0.57923 0.58085 0.58867 Alpha virt. eigenvalues -- 0.59494 0.60147 0.60675 0.60919 0.61291 Alpha virt. eigenvalues -- 0.61686 0.62466 0.62705 0.62910 0.63412 Alpha virt. eigenvalues -- 0.64224 0.64886 0.66848 0.67088 0.68004 Alpha virt. eigenvalues -- 0.68514 0.69426 0.69990 0.70926 0.71988 Alpha virt. eigenvalues -- 0.72193 0.73793 0.74449 0.74477 0.74980 Alpha virt. eigenvalues -- 0.75365 0.76038 0.76988 0.77330 0.77954 Alpha virt. eigenvalues -- 0.78468 0.78961 0.79560 0.80639 0.81060 Alpha virt. eigenvalues -- 0.81953 0.82741 0.82906 0.83511 0.83832 Alpha virt. eigenvalues -- 0.84661 0.84958 0.85080 0.85323 0.86358 Alpha virt. eigenvalues -- 0.87382 0.88342 0.88477 0.89354 0.89596 Alpha virt. eigenvalues -- 0.89996 0.90574 0.91007 0.91574 0.92493 Alpha virt. eigenvalues -- 0.92904 0.93277 0.94235 0.94473 0.95362 Alpha virt. eigenvalues -- 0.95678 0.96708 0.97038 0.97518 0.98373 Alpha virt. eigenvalues -- 0.98744 0.99161 0.99437 0.99898 1.00585 Alpha virt. eigenvalues -- 1.00962 1.01319 1.02107 1.03256 1.04388 Alpha virt. eigenvalues -- 1.04823 1.05562 1.06276 1.06873 1.07782 Alpha virt. eigenvalues -- 1.08072 1.08752 1.08873 1.09453 1.10391 Alpha virt. eigenvalues -- 1.11218 1.11427 1.11802 1.12701 1.13128 Alpha virt. eigenvalues -- 1.13592 1.14327 1.14709 1.15944 1.16245 Alpha virt. eigenvalues -- 1.16950 1.17473 1.17963 1.18623 1.18784 Alpha virt. eigenvalues -- 1.19810 1.20608 1.21922 1.22317 1.22725 Alpha virt. eigenvalues -- 1.23895 1.24520 1.25497 1.26540 1.27194 Alpha virt. eigenvalues -- 1.27812 1.28633 1.29439 1.29662 1.30414 Alpha virt. eigenvalues -- 1.30942 1.32547 1.33301 1.33716 1.35086 Alpha virt. eigenvalues -- 1.35834 1.36658 1.36995 1.37313 1.38306 Alpha virt. eigenvalues -- 1.39240 1.39790 1.41302 1.41498 1.42377 Alpha virt. eigenvalues -- 1.43513 1.43689 1.44032 1.44977 1.45228 Alpha virt. eigenvalues -- 1.46720 1.47171 1.48043 1.49300 1.49704 Alpha virt. eigenvalues -- 1.50691 1.51303 1.51909 1.52787 1.53858 Alpha virt. eigenvalues -- 1.54257 1.54919 1.55802 1.56187 1.56588 Alpha virt. eigenvalues -- 1.57882 1.58597 1.59214 1.59304 1.59453 Alpha virt. eigenvalues -- 1.60110 1.60927 1.61764 1.62551 1.63077 Alpha virt. eigenvalues -- 1.63922 1.64116 1.64679 1.65217 1.65459 Alpha virt. eigenvalues -- 1.65947 1.66744 1.67611 1.67893 1.68474 Alpha virt. eigenvalues -- 1.69795 1.70270 1.71697 1.72072 1.72138 Alpha virt. eigenvalues -- 1.73544 1.74314 1.75539 1.76077 1.76620 Alpha virt. eigenvalues -- 1.77557 1.78218 1.78409 1.78963 1.79938 Alpha virt. eigenvalues -- 1.80504 1.81727 1.82785 1.83295 1.84249 Alpha virt. eigenvalues -- 1.84837 1.85807 1.86198 1.87360 1.88804 Alpha virt. eigenvalues -- 1.88933 1.90000 1.91155 1.91638 1.92416 Alpha virt. eigenvalues -- 1.93647 1.94135 1.94705 1.95535 1.96579 Alpha virt. eigenvalues -- 1.98384 1.99027 2.00067 2.00806 2.01440 Alpha virt. eigenvalues -- 2.01731 2.02754 2.04243 2.04790 2.05612 Alpha virt. eigenvalues -- 2.06383 2.07109 2.08135 2.09248 2.09866 Alpha virt. eigenvalues -- 2.10861 2.11940 2.12768 2.14084 2.15038 Alpha virt. eigenvalues -- 2.15513 2.16968 2.17220 2.18342 2.18756 Alpha virt. eigenvalues -- 2.19391 2.21694 2.22386 2.22505 2.23175 Alpha virt. eigenvalues -- 2.24235 2.24646 2.26242 2.26939 2.27255 Alpha virt. eigenvalues -- 2.29880 2.31246 2.31881 2.33293 2.36410 Alpha virt. eigenvalues -- 2.36516 2.36950 2.38450 2.38676 2.40348 Alpha virt. eigenvalues -- 2.42028 2.42821 2.43698 2.45040 2.45737 Alpha virt. eigenvalues -- 2.47605 2.48314 2.49021 2.50296 2.53310 Alpha virt. eigenvalues -- 2.53977 2.55847 2.56525 2.59221 2.60666 Alpha virt. eigenvalues -- 2.62969 2.63903 2.65195 2.68139 2.69542 Alpha virt. eigenvalues -- 2.71187 2.73526 2.74429 2.77346 2.78497 Alpha virt. eigenvalues -- 2.81161 2.82571 2.83171 2.86275 2.88735 Alpha virt. eigenvalues -- 2.89268 2.92058 2.94708 2.95593 2.96961 Alpha virt. eigenvalues -- 2.99787 3.00564 3.02666 3.04575 3.07725 Alpha virt. eigenvalues -- 3.09664 3.10397 3.12151 3.17006 3.17691 Alpha virt. eigenvalues -- 3.20900 3.23819 3.25957 3.28450 3.30612 Alpha virt. eigenvalues -- 3.31776 3.32518 3.34227 3.34894 3.36488 Alpha virt. eigenvalues -- 3.37426 3.37598 3.39685 3.41439 3.42765 Alpha virt. eigenvalues -- 3.44915 3.45424 3.46958 3.47412 3.48051 Alpha virt. eigenvalues -- 3.48931 3.49962 3.51383 3.51787 3.53662 Alpha virt. eigenvalues -- 3.55057 3.55723 3.56960 3.57649 3.59172 Alpha virt. eigenvalues -- 3.60446 3.60938 3.62456 3.62776 3.63789 Alpha virt. eigenvalues -- 3.65602 3.66473 3.66765 3.67643 3.69471 Alpha virt. eigenvalues -- 3.70602 3.72084 3.72864 3.73981 3.74662 Alpha virt. eigenvalues -- 3.75549 3.76091 3.77430 3.78685 3.79176 Alpha virt. eigenvalues -- 3.79573 3.81340 3.82052 3.83799 3.84810 Alpha virt. eigenvalues -- 3.85818 3.87415 3.88651 3.89450 3.90231 Alpha virt. eigenvalues -- 3.92566 3.93741 3.94590 3.94823 3.96314 Alpha virt. eigenvalues -- 3.97564 3.98527 3.99983 4.01642 4.02267 Alpha virt. eigenvalues -- 4.03830 4.04775 4.05702 4.07874 4.08805 Alpha virt. eigenvalues -- 4.09004 4.09470 4.11216 4.11938 4.12701 Alpha virt. eigenvalues -- 4.14385 4.15763 4.16333 4.18842 4.20061 Alpha virt. eigenvalues -- 4.20472 4.22351 4.24673 4.26174 4.26589 Alpha virt. eigenvalues -- 4.28030 4.30352 4.31089 4.33339 4.34561 Alpha virt. eigenvalues -- 4.35614 4.37370 4.38150 4.38916 4.40393 Alpha virt. eigenvalues -- 4.41908 4.42199 4.43851 4.45658 4.47134 Alpha virt. eigenvalues -- 4.49081 4.51416 4.51831 4.52407 4.53733 Alpha virt. eigenvalues -- 4.55007 4.55944 4.57128 4.58566 4.59761 Alpha virt. eigenvalues -- 4.61524 4.62369 4.63389 4.64185 4.66337 Alpha virt. eigenvalues -- 4.67194 4.68587 4.69644 4.70738 4.73695 Alpha virt. eigenvalues -- 4.75091 4.75874 4.77197 4.79213 4.81310 Alpha virt. eigenvalues -- 4.81969 4.85179 4.85951 4.86815 4.89257 Alpha virt. eigenvalues -- 4.90284 4.91154 4.91540 4.92665 4.96211 Alpha virt. eigenvalues -- 4.97406 4.98837 5.00791 5.03190 5.04791 Alpha virt. eigenvalues -- 5.06277 5.08081 5.09185 5.09421 5.10558 Alpha virt. eigenvalues -- 5.12086 5.12444 5.13613 5.15123 5.17074 Alpha virt. eigenvalues -- 5.17747 5.19199 5.20615 5.21800 5.23818 Alpha virt. eigenvalues -- 5.25149 5.26198 5.28215 5.30191 5.31901 Alpha virt. eigenvalues -- 5.32458 5.33738 5.35625 5.36050 5.38223 Alpha virt. eigenvalues -- 5.39004 5.40596 5.41953 5.43499 5.45113 Alpha virt. eigenvalues -- 5.46889 5.50145 5.50811 5.52632 5.54177 Alpha virt. eigenvalues -- 5.56040 5.60368 5.62600 5.63834 5.65100 Alpha virt. eigenvalues -- 5.66712 5.69233 5.71750 5.73397 5.77203 Alpha virt. eigenvalues -- 5.82234 5.86073 5.87278 5.88427 5.90130 Alpha virt. eigenvalues -- 5.91273 5.92977 5.95671 5.96040 5.98608 Alpha virt. eigenvalues -- 6.00687 6.02244 6.05095 6.07073 6.09405 Alpha virt. eigenvalues -- 6.13121 6.15581 6.18434 6.20301 6.23680 Alpha virt. eigenvalues -- 6.29590 6.33935 6.41812 6.43231 6.49681 Alpha virt. eigenvalues -- 6.51352 6.53226 6.58006 6.58842 6.60047 Alpha virt. eigenvalues -- 6.61404 6.64052 6.65440 6.68613 6.70880 Alpha virt. eigenvalues -- 6.71057 6.73794 6.78879 6.80538 6.80790 Alpha virt. eigenvalues -- 6.83737 6.88984 6.94173 6.96694 7.05534 Alpha virt. eigenvalues -- 7.06322 7.12986 7.15981 7.19297 7.21862 Alpha virt. eigenvalues -- 7.23524 7.25458 7.33885 7.38779 7.45209 Alpha virt. eigenvalues -- 7.55475 7.67867 7.77918 7.87658 7.96039 Alpha virt. eigenvalues -- 8.25843 8.32722 13.42863 14.72938 16.78986 Alpha virt. eigenvalues -- 17.32840 17.76465 17.83057 18.10572 18.47752 Alpha virt. eigenvalues -- 19.40756 Beta occ. eigenvalues -- -19.36401 -19.30357 -19.25417 -10.35182 -10.34973 Beta occ. eigenvalues -- -10.29607 -10.28722 -10.27886 -10.27447 -1.27810 Beta occ. eigenvalues -- -1.13208 -0.96072 -0.90830 -0.85831 -0.79730 Beta occ. eigenvalues -- -0.77593 -0.70663 -0.67066 -0.60361 -0.60134 Beta occ. eigenvalues -- -0.57226 -0.56807 -0.55185 -0.53162 -0.51916 Beta occ. eigenvalues -- -0.49741 -0.47933 -0.47200 -0.46089 -0.45172 Beta occ. eigenvalues -- -0.44583 -0.42760 -0.42393 -0.40504 -0.36367 Beta occ. eigenvalues -- -0.34752 Beta virt. eigenvalues -- -0.02973 0.02765 0.03269 0.03622 0.04511 Beta virt. eigenvalues -- 0.05015 0.05279 0.05718 0.05959 0.06969 Beta virt. eigenvalues -- 0.07278 0.07791 0.08212 0.09204 0.10454 Beta virt. eigenvalues -- 0.10714 0.10830 0.11136 0.11928 0.12171 Beta virt. eigenvalues -- 0.12455 0.13141 0.13286 0.13606 0.14010 Beta virt. eigenvalues -- 0.14640 0.14993 0.15286 0.15707 0.15888 Beta virt. eigenvalues -- 0.16325 0.16922 0.17319 0.18278 0.18492 Beta virt. eigenvalues -- 0.19250 0.19904 0.20550 0.20920 0.21418 Beta virt. eigenvalues -- 0.21699 0.22773 0.22913 0.23307 0.23500 Beta virt. eigenvalues -- 0.23844 0.24372 0.24818 0.25485 0.25875 Beta virt. eigenvalues -- 0.26794 0.27009 0.27216 0.27729 0.28646 Beta virt. eigenvalues -- 0.28902 0.29071 0.29564 0.30232 0.30386 Beta virt. eigenvalues -- 0.30935 0.31532 0.31720 0.32303 0.32792 Beta virt. eigenvalues -- 0.33327 0.33598 0.34015 0.34617 0.35401 Beta virt. eigenvalues -- 0.35883 0.36376 0.36632 0.36843 0.37191 Beta virt. eigenvalues -- 0.37963 0.38312 0.38613 0.38968 0.39326 Beta virt. eigenvalues -- 0.39521 0.40186 0.40383 0.40904 0.41258 Beta virt. eigenvalues -- 0.41666 0.42042 0.42838 0.43439 0.44033 Beta virt. eigenvalues -- 0.44634 0.44731 0.45067 0.45765 0.46031 Beta virt. eigenvalues -- 0.46760 0.47053 0.47909 0.48144 0.48288 Beta virt. eigenvalues -- 0.48577 0.48811 0.49308 0.49994 0.50313 Beta virt. eigenvalues -- 0.51045 0.51892 0.52356 0.52928 0.53389 Beta virt. eigenvalues -- 0.53963 0.54422 0.54623 0.55457 0.55776 Beta virt. eigenvalues -- 0.56205 0.56534 0.57226 0.57937 0.58100 Beta virt. eigenvalues -- 0.58915 0.59593 0.60196 0.60690 0.61027 Beta virt. eigenvalues -- 0.61322 0.61753 0.62480 0.62733 0.62946 Beta virt. eigenvalues -- 0.63441 0.64266 0.65033 0.66886 0.67123 Beta virt. eigenvalues -- 0.68051 0.68591 0.69450 0.70019 0.70973 Beta virt. eigenvalues -- 0.72075 0.72248 0.73803 0.74500 0.74520 Beta virt. eigenvalues -- 0.75019 0.75396 0.76072 0.77056 0.77462 Beta virt. eigenvalues -- 0.78017 0.78526 0.78997 0.79752 0.80776 Beta virt. eigenvalues -- 0.81092 0.81997 0.82794 0.82947 0.83578 Beta virt. eigenvalues -- 0.83901 0.84686 0.85004 0.85233 0.85431 Beta virt. eigenvalues -- 0.86522 0.87514 0.88472 0.88580 0.89390 Beta virt. eigenvalues -- 0.89677 0.90016 0.90613 0.91058 0.91608 Beta virt. eigenvalues -- 0.92695 0.92976 0.93324 0.94357 0.94537 Beta virt. eigenvalues -- 0.95450 0.95761 0.96800 0.97076 0.97604 Beta virt. eigenvalues -- 0.98493 0.98930 0.99188 0.99540 0.99948 Beta virt. eigenvalues -- 1.00623 1.00999 1.01393 1.02144 1.03371 Beta virt. eigenvalues -- 1.04473 1.04930 1.05610 1.06339 1.06936 Beta virt. eigenvalues -- 1.07895 1.08123 1.08873 1.08946 1.09615 Beta virt. eigenvalues -- 1.10552 1.11252 1.11474 1.11829 1.12741 Beta virt. eigenvalues -- 1.13190 1.13650 1.14357 1.14791 1.16013 Beta virt. eigenvalues -- 1.16274 1.16996 1.17523 1.18037 1.18744 Beta virt. eigenvalues -- 1.18818 1.19814 1.20675 1.21944 1.22423 Beta virt. eigenvalues -- 1.22886 1.23926 1.24552 1.25523 1.26603 Beta virt. eigenvalues -- 1.27299 1.27988 1.28629 1.29470 1.29716 Beta virt. eigenvalues -- 1.30475 1.30989 1.32572 1.33326 1.33860 Beta virt. eigenvalues -- 1.35262 1.35903 1.36671 1.37025 1.37396 Beta virt. eigenvalues -- 1.38350 1.39306 1.39826 1.41353 1.41582 Beta virt. eigenvalues -- 1.42444 1.43552 1.43702 1.44049 1.45027 Beta virt. eigenvalues -- 1.45251 1.46825 1.47177 1.48096 1.49491 Beta virt. eigenvalues -- 1.49815 1.50750 1.51321 1.51989 1.52828 Beta virt. eigenvalues -- 1.53922 1.54374 1.54983 1.55863 1.56244 Beta virt. eigenvalues -- 1.56624 1.57969 1.58620 1.59296 1.59393 Beta virt. eigenvalues -- 1.59528 1.60210 1.60995 1.61790 1.62604 Beta virt. eigenvalues -- 1.63133 1.63979 1.64159 1.64735 1.65272 Beta virt. eigenvalues -- 1.65491 1.66031 1.66764 1.67636 1.67928 Beta virt. eigenvalues -- 1.68517 1.69844 1.70326 1.71787 1.72139 Beta virt. eigenvalues -- 1.72204 1.73596 1.74411 1.75576 1.76150 Beta virt. eigenvalues -- 1.76683 1.77605 1.78272 1.78466 1.79003 Beta virt. eigenvalues -- 1.80069 1.80542 1.81836 1.82854 1.83385 Beta virt. eigenvalues -- 1.84359 1.84920 1.85872 1.86260 1.87471 Beta virt. eigenvalues -- 1.88858 1.88972 1.90103 1.91169 1.91688 Beta virt. eigenvalues -- 1.92499 1.93695 1.94291 1.94873 1.95598 Beta virt. eigenvalues -- 1.96698 1.98425 1.99074 2.00193 2.01038 Beta virt. eigenvalues -- 2.01568 2.02077 2.02907 2.04423 2.05004 Beta virt. eigenvalues -- 2.05891 2.06449 2.07312 2.08220 2.09550 Beta virt. eigenvalues -- 2.10106 2.11136 2.12266 2.12899 2.14457 Beta virt. eigenvalues -- 2.15272 2.15930 2.17043 2.17851 2.18708 Beta virt. eigenvalues -- 2.19278 2.19589 2.21867 2.22539 2.22787 Beta virt. eigenvalues -- 2.23379 2.24717 2.24825 2.26616 2.27100 Beta virt. eigenvalues -- 2.27721 2.30272 2.31363 2.32176 2.33640 Beta virt. eigenvalues -- 2.36623 2.36811 2.37504 2.38800 2.38981 Beta virt. eigenvalues -- 2.40578 2.42319 2.42982 2.44223 2.45245 Beta virt. eigenvalues -- 2.46114 2.47859 2.48614 2.49175 2.50458 Beta virt. eigenvalues -- 2.53593 2.54263 2.56104 2.56813 2.59448 Beta virt. eigenvalues -- 2.60808 2.63086 2.64051 2.65349 2.68297 Beta virt. eigenvalues -- 2.69874 2.71359 2.73729 2.74814 2.77751 Beta virt. eigenvalues -- 2.78665 2.81459 2.82986 2.83339 2.86589 Beta virt. eigenvalues -- 2.88981 2.89414 2.92372 2.95198 2.95706 Beta virt. eigenvalues -- 2.97082 2.99888 3.00871 3.03116 3.04689 Beta virt. eigenvalues -- 3.07780 3.09712 3.10455 3.12334 3.17307 Beta virt. eigenvalues -- 3.17767 3.21103 3.24895 3.26040 3.28612 Beta virt. eigenvalues -- 3.30683 3.31961 3.32612 3.34786 3.35183 Beta virt. eigenvalues -- 3.36935 3.37656 3.37719 3.39870 3.41483 Beta virt. eigenvalues -- 3.42861 3.45050 3.45499 3.46998 3.47476 Beta virt. eigenvalues -- 3.48095 3.48985 3.50088 3.51480 3.51854 Beta virt. eigenvalues -- 3.53745 3.55105 3.55777 3.56979 3.57671 Beta virt. eigenvalues -- 3.59197 3.60475 3.61027 3.62494 3.62889 Beta virt. eigenvalues -- 3.63821 3.65612 3.66518 3.66826 3.67675 Beta virt. eigenvalues -- 3.69516 3.70633 3.72111 3.72884 3.74004 Beta virt. eigenvalues -- 3.74697 3.75618 3.76155 3.77471 3.78712 Beta virt. eigenvalues -- 3.79244 3.79621 3.81380 3.82136 3.83831 Beta virt. eigenvalues -- 3.84854 3.85846 3.87500 3.88722 3.89561 Beta virt. eigenvalues -- 3.90338 3.92618 3.93796 3.94619 3.94883 Beta virt. eigenvalues -- 3.96347 3.97616 3.98628 4.00042 4.01744 Beta virt. eigenvalues -- 4.02380 4.03930 4.04860 4.05839 4.07913 Beta virt. eigenvalues -- 4.08926 4.09041 4.09523 4.11354 4.12013 Beta virt. eigenvalues -- 4.12769 4.14463 4.15845 4.16408 4.19123 Beta virt. eigenvalues -- 4.20169 4.20543 4.22437 4.24781 4.26307 Beta virt. eigenvalues -- 4.26656 4.28124 4.30411 4.31242 4.33580 Beta virt. eigenvalues -- 4.34857 4.36189 4.37582 4.38215 4.39211 Beta virt. eigenvalues -- 4.40997 4.42091 4.42546 4.44464 4.45817 Beta virt. eigenvalues -- 4.47506 4.49394 4.51602 4.52102 4.52515 Beta virt. eigenvalues -- 4.53783 4.55425 4.56099 4.57669 4.58684 Beta virt. eigenvalues -- 4.59905 4.61921 4.62485 4.63446 4.64341 Beta virt. eigenvalues -- 4.66494 4.67283 4.68873 4.69910 4.70876 Beta virt. eigenvalues -- 4.73938 4.75166 4.76020 4.77510 4.79423 Beta virt. eigenvalues -- 4.81543 4.82055 4.85254 4.85996 4.86863 Beta virt. eigenvalues -- 4.89283 4.90328 4.91318 4.91652 4.93016 Beta virt. eigenvalues -- 4.96255 4.97452 4.98897 5.00848 5.03234 Beta virt. eigenvalues -- 5.04928 5.06343 5.08218 5.09237 5.09514 Beta virt. eigenvalues -- 5.10657 5.12117 5.12527 5.13653 5.15308 Beta virt. eigenvalues -- 5.17117 5.17764 5.19274 5.20665 5.21827 Beta virt. eigenvalues -- 5.23845 5.25343 5.26278 5.28233 5.30250 Beta virt. eigenvalues -- 5.31929 5.32495 5.33780 5.35678 5.36132 Beta virt. eigenvalues -- 5.38259 5.39058 5.40644 5.42006 5.43534 Beta virt. eigenvalues -- 5.45173 5.46919 5.50174 5.50833 5.52674 Beta virt. eigenvalues -- 5.54237 5.56075 5.60516 5.62705 5.63908 Beta virt. eigenvalues -- 5.65356 5.66824 5.69294 5.72013 5.73555 Beta virt. eigenvalues -- 5.77399 5.82409 5.86266 5.87449 5.89458 Beta virt. eigenvalues -- 5.90175 5.91786 5.93681 5.95780 5.96336 Beta virt. eigenvalues -- 5.99109 6.00716 6.02322 6.05698 6.07461 Beta virt. eigenvalues -- 6.09465 6.13717 6.15919 6.19973 6.21639 Beta virt. eigenvalues -- 6.27174 6.32420 6.35178 6.42255 6.45593 Beta virt. eigenvalues -- 6.49791 6.52771 6.54674 6.58585 6.59635 Beta virt. eigenvalues -- 6.61287 6.62060 6.64274 6.66870 6.68673 Beta virt. eigenvalues -- 6.70980 6.73061 6.73871 6.79771 6.83436 Beta virt. eigenvalues -- 6.85153 6.86790 6.90530 6.97241 7.00006 Beta virt. eigenvalues -- 7.05637 7.06373 7.16912 7.18556 7.19374 Beta virt. eigenvalues -- 7.23020 7.25239 7.26459 7.35351 7.38822 Beta virt. eigenvalues -- 7.48213 7.55563 7.67875 7.78849 7.88987 Beta virt. eigenvalues -- 7.96072 8.26882 8.32726 13.45650 14.74452 Beta virt. eigenvalues -- 16.78987 17.32846 17.76473 17.83067 18.10581 Beta virt. eigenvalues -- 18.47761 19.40761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373963 0.440432 0.022629 -0.015818 -0.039048 -0.024797 2 C 0.440432 6.927137 0.452975 0.465144 -0.343746 0.002739 3 H 0.022629 0.452975 0.351872 -0.001383 -0.036388 -0.025602 4 H -0.015818 0.465144 -0.001383 0.428411 -0.053585 0.016207 5 C -0.039048 -0.343746 -0.036388 -0.053585 5.973437 -0.277878 6 C -0.024797 0.002739 -0.025602 0.016207 -0.277878 6.371610 7 H -0.006125 -0.060361 -0.021889 -0.005170 0.031061 0.228588 8 H -0.027829 -0.122240 -0.003748 -0.009921 -0.111786 0.351381 9 C 0.008888 -0.014491 0.004586 -0.003882 0.075780 -0.013758 10 H 0.001830 0.006582 0.000618 -0.000467 0.032626 -0.026871 11 H 0.000606 0.004471 0.002516 -0.000593 0.018695 -0.066073 12 C 0.000179 -0.018222 0.000323 -0.000948 -0.074937 0.002500 13 H -0.000047 -0.000308 -0.000248 -0.000002 -0.016188 0.023050 14 H 0.000109 0.001245 0.000243 -0.000040 0.000443 -0.019714 15 C -0.001077 -0.127662 -0.009775 -0.049389 -0.639376 -0.087712 16 H -0.004383 -0.039708 -0.004157 -0.002369 -0.071171 -0.020450 17 H 0.000224 0.017261 0.002378 -0.003493 -0.060530 -0.033848 18 H 0.000602 -0.033750 -0.004629 -0.006657 -0.083892 0.012528 19 O 0.002135 0.010762 -0.003438 -0.009507 -0.626977 0.153903 20 H 0.008455 -0.004006 -0.003305 0.004474 0.054945 -0.005605 21 O 0.000481 0.000387 0.000161 -0.000130 0.004682 0.028113 22 O -0.000237 0.004222 -0.000323 0.000583 -0.036844 0.046140 7 8 9 10 11 12 1 H -0.006125 -0.027829 0.008888 0.001830 0.000606 0.000179 2 C -0.060361 -0.122240 -0.014491 0.006582 0.004471 -0.018222 3 H -0.021889 -0.003748 0.004586 0.000618 0.002516 0.000323 4 H -0.005170 -0.009921 -0.003882 -0.000467 -0.000593 -0.000948 5 C 0.031061 -0.111786 0.075780 0.032626 0.018695 -0.074937 6 C 0.228588 0.351381 -0.013758 -0.026871 -0.066073 0.002500 7 H 0.673693 -0.000603 -0.095524 0.021663 -0.053047 -0.012415 8 H -0.000603 0.569416 -0.104197 -0.014651 -0.004651 0.024522 9 C -0.095524 -0.104197 6.005242 0.431024 0.465929 -0.232898 10 H 0.021663 -0.014651 0.431024 0.454337 -0.036359 -0.101243 11 H -0.053047 -0.004651 0.465929 -0.036359 0.518377 -0.058014 12 C -0.012415 0.024522 -0.232898 -0.101243 -0.058014 6.140628 13 H -0.002362 0.012166 -0.085207 -0.001082 -0.040527 0.403641 14 H -0.001680 -0.004482 -0.021038 -0.020062 0.013600 0.374880 15 C 0.020496 0.054345 -0.048299 -0.011422 -0.028447 0.011367 16 H 0.010989 0.011430 -0.000147 -0.002512 -0.004376 0.005494 17 H -0.002090 0.002108 -0.009987 -0.006225 0.002211 0.001132 18 H 0.000859 -0.000118 0.002406 0.000005 0.000555 -0.001476 19 O 0.002364 0.025474 -0.005293 -0.021128 0.011251 0.011938 20 H -0.003153 0.002592 0.005026 -0.001515 0.000470 0.001588 21 O -0.012462 -0.011679 0.127313 0.022007 0.001671 -0.159934 22 O -0.068711 0.032735 -0.022476 -0.005267 0.005764 -0.012576 13 14 15 16 17 18 1 H -0.000047 0.000109 -0.001077 -0.004383 0.000224 0.000602 2 C -0.000308 0.001245 -0.127662 -0.039708 0.017261 -0.033750 3 H -0.000248 0.000243 -0.009775 -0.004157 0.002378 -0.004629 4 H -0.000002 -0.000040 -0.049389 -0.002369 -0.003493 -0.006657 5 C -0.016188 0.000443 -0.639376 -0.071171 -0.060530 -0.083892 6 C 0.023050 -0.019714 -0.087712 -0.020450 -0.033848 0.012528 7 H -0.002362 -0.001680 0.020496 0.010989 -0.002090 0.000859 8 H 0.012166 -0.004482 0.054345 0.011430 0.002108 -0.000118 9 C -0.085207 -0.021038 -0.048299 -0.000147 -0.009987 0.002406 10 H -0.001082 -0.020062 -0.011422 -0.002512 -0.006225 0.000005 11 H -0.040527 0.013600 -0.028447 -0.004376 0.002211 0.000555 12 C 0.403641 0.374880 0.011367 0.005494 0.001132 -0.001476 13 H 0.461710 -0.041656 0.003517 0.000453 0.000376 -0.000193 14 H -0.041656 0.428747 0.002125 -0.000023 0.000606 -0.000071 15 C 0.003517 0.002125 6.952944 0.440147 0.392726 0.504547 16 H 0.000453 -0.000023 0.440147 0.380613 0.001059 -0.007850 17 H 0.000376 0.000606 0.392726 0.001059 0.406119 -0.020401 18 H -0.000193 -0.000071 0.504547 -0.007850 -0.020401 0.434690 19 O 0.001830 0.001024 0.043916 0.004193 0.046521 -0.009407 20 H -0.000235 0.000407 -0.025441 0.000899 -0.009018 0.000891 21 O 0.039103 -0.076450 -0.004782 -0.001656 -0.001839 0.000380 22 O 0.003631 0.005035 0.001034 0.000184 0.000220 0.000019 19 20 21 22 1 H 0.002135 0.008455 0.000481 -0.000237 2 C 0.010762 -0.004006 0.000387 0.004222 3 H -0.003438 -0.003305 0.000161 -0.000323 4 H -0.009507 0.004474 -0.000130 0.000583 5 C -0.626977 0.054945 0.004682 -0.036844 6 C 0.153903 -0.005605 0.028113 0.046140 7 H 0.002364 -0.003153 -0.012462 -0.068711 8 H 0.025474 0.002592 -0.011679 0.032735 9 C -0.005293 0.005026 0.127313 -0.022476 10 H -0.021128 -0.001515 0.022007 -0.005267 11 H 0.011251 0.000470 0.001671 0.005764 12 C 0.011938 0.001588 -0.159934 -0.012576 13 H 0.001830 -0.000235 0.039103 0.003631 14 H 0.001024 0.000407 -0.076450 0.005035 15 C 0.043916 -0.025441 -0.004782 0.001034 16 H 0.004193 0.000899 -0.001656 0.000184 17 H 0.046521 -0.009018 -0.001839 0.000220 18 H -0.009407 0.000891 0.000380 0.000019 19 O 9.135725 0.111296 -0.002326 0.000510 20 H 0.111296 0.736973 0.000377 -0.000934 21 O -0.002326 0.000377 8.533351 -0.292890 22 O 0.000510 -0.000934 -0.292890 8.673185 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003599 -0.006663 0.000522 -0.006738 0.008723 -0.002215 2 C -0.006663 0.013359 -0.001058 0.007393 -0.012707 0.001580 3 H 0.000522 -0.001058 0.000266 -0.000510 0.001013 -0.000913 4 H -0.006738 0.007393 -0.000510 0.013101 -0.013501 -0.001950 5 C 0.008723 -0.012707 0.001013 -0.013501 0.028503 0.005646 6 C -0.002215 0.001580 -0.000913 -0.001950 0.005646 0.008005 7 H 0.002661 -0.008218 0.000940 -0.002057 0.009085 -0.023249 8 H 0.001134 -0.000450 -0.000010 -0.000366 -0.004123 0.003880 9 C 0.000516 -0.002730 0.000068 -0.001391 0.002195 0.000146 10 H 0.000111 -0.002211 0.000079 -0.000465 0.012266 -0.015573 11 H -0.000003 -0.000171 -0.000024 -0.000139 0.001863 0.001341 12 C 0.000127 -0.000224 0.000010 -0.000064 0.000536 0.004158 13 H 0.000026 0.000273 0.000015 0.000017 -0.003746 0.001789 14 H 0.000010 0.000716 0.000023 0.000083 -0.006630 0.005947 15 C -0.001201 0.005320 -0.000074 0.005130 -0.014370 0.006995 16 H -0.000161 0.002209 -0.000129 0.001192 -0.004610 0.003826 17 H -0.000263 0.003229 -0.000070 0.001479 -0.009062 0.003319 18 H 0.000062 -0.001913 0.000117 -0.001793 0.005152 -0.003389 19 O -0.001299 0.003367 -0.000186 0.002383 -0.007843 0.003140 20 H 0.000999 -0.001975 0.000121 -0.001637 0.003274 -0.001143 21 O 0.000004 -0.001429 0.000015 -0.000149 0.010048 -0.012183 22 O -0.000073 0.001796 -0.000155 0.000179 -0.006115 0.013512 7 8 9 10 11 12 1 H 0.002661 0.001134 0.000516 0.000111 -0.000003 0.000127 2 C -0.008218 -0.000450 -0.002730 -0.002211 -0.000171 -0.000224 3 H 0.000940 -0.000010 0.000068 0.000079 -0.000024 0.000010 4 H -0.002057 -0.000366 -0.001391 -0.000465 -0.000139 -0.000064 5 C 0.009085 -0.004123 0.002195 0.012266 0.001863 0.000536 6 C -0.023249 0.003880 0.000146 -0.015573 0.001341 0.004158 7 H 0.031956 -0.002558 -0.002476 0.007676 0.002266 0.003691 8 H -0.002558 0.001778 0.001649 -0.002281 0.001604 -0.000980 9 C -0.002476 0.001649 0.022696 -0.001538 -0.006270 -0.008988 10 H 0.007676 -0.002281 -0.001538 0.016735 0.004642 0.002699 11 H 0.002266 0.001604 -0.006270 0.004642 -0.006373 -0.001036 12 C 0.003691 -0.000980 -0.008988 0.002699 -0.001036 0.006055 13 H -0.003130 -0.000100 0.004212 -0.009396 0.001976 -0.008613 14 H -0.005984 0.002082 0.009536 -0.003494 -0.000809 -0.005976 15 C -0.006045 -0.000225 0.000662 -0.003336 0.000697 -0.000504 16 H -0.002895 -0.000040 -0.000106 -0.000392 0.000449 -0.000291 17 H -0.002406 -0.000057 -0.001724 -0.002151 -0.000076 -0.000158 18 H 0.001225 0.000035 0.000416 0.000207 -0.000325 0.000184 19 O -0.003522 0.000089 -0.000861 -0.004379 0.000138 -0.000066 20 H 0.001627 0.000316 0.000490 0.002031 0.000056 0.000133 21 O 0.017399 0.000285 -0.012078 0.004356 0.000780 -0.020162 22 O -0.019940 0.000582 0.006995 -0.002012 -0.001668 0.018519 13 14 15 16 17 18 1 H 0.000026 0.000010 -0.001201 -0.000161 -0.000263 0.000062 2 C 0.000273 0.000716 0.005320 0.002209 0.003229 -0.001913 3 H 0.000015 0.000023 -0.000074 -0.000129 -0.000070 0.000117 4 H 0.000017 0.000083 0.005130 0.001192 0.001479 -0.001793 5 C -0.003746 -0.006630 -0.014370 -0.004610 -0.009062 0.005152 6 C 0.001789 0.005947 0.006995 0.003826 0.003319 -0.003389 7 H -0.003130 -0.005984 -0.006045 -0.002895 -0.002406 0.001225 8 H -0.000100 0.002082 -0.000225 -0.000040 -0.000057 0.000035 9 C 0.004212 0.009536 0.000662 -0.000106 -0.001724 0.000416 10 H -0.009396 -0.003494 -0.003336 -0.000392 -0.002151 0.000207 11 H 0.001976 -0.000809 0.000697 0.000449 -0.000076 -0.000325 12 C -0.008613 -0.005976 -0.000504 -0.000291 -0.000158 0.000184 13 H 0.011958 0.007339 0.000643 0.000000 0.000175 0.000022 14 H 0.007339 -0.002445 0.000784 0.000054 0.000117 0.000015 15 C 0.000643 0.000784 0.001096 -0.000404 0.001080 0.002155 16 H 0.000000 0.000054 -0.000404 -0.000696 0.000138 0.001135 17 H 0.000175 0.000117 0.001080 0.000138 0.004818 -0.000342 18 H 0.000022 0.000015 0.002155 0.001135 -0.000342 -0.002540 19 O 0.000322 0.000623 0.003301 0.000557 0.002565 -0.000819 20 H -0.000153 -0.000429 -0.001796 -0.000245 -0.000945 0.000402 21 O 0.000869 0.000523 -0.002142 -0.000171 -0.000378 -0.000002 22 O -0.000121 -0.007591 0.001936 0.000370 0.000372 -0.000077 19 20 21 22 1 H -0.001299 0.000999 0.000004 -0.000073 2 C 0.003367 -0.001975 -0.001429 0.001796 3 H -0.000186 0.000121 0.000015 -0.000155 4 H 0.002383 -0.001637 -0.000149 0.000179 5 C -0.007843 0.003274 0.010048 -0.006115 6 C 0.003140 -0.001143 -0.012183 0.013512 7 H -0.003522 0.001627 0.017399 -0.019940 8 H 0.000089 0.000316 0.000285 0.000582 9 C -0.000861 0.000490 -0.012078 0.006995 10 H -0.004379 0.002031 0.004356 -0.002012 11 H 0.000138 0.000056 0.000780 -0.001668 12 C -0.000066 0.000133 -0.020162 0.018519 13 H 0.000322 -0.000153 0.000869 -0.000121 14 H 0.000623 -0.000429 0.000523 -0.007591 15 C 0.003301 -0.001796 -0.002142 0.001936 16 H 0.000557 -0.000245 -0.000171 0.000370 17 H 0.002565 -0.000945 -0.000378 0.000372 18 H -0.000819 0.000402 -0.000002 -0.000077 19 O 0.004398 -0.002604 -0.000565 0.000487 20 H -0.002604 0.001872 0.000260 -0.000178 21 O -0.000565 0.000260 0.471286 -0.159830 22 O 0.000487 -0.000178 -0.159830 0.849469 Mulliken charges and spin densities: 1 2 1 H 0.258826 -0.000123 2 C -1.568865 -0.000507 3 H 0.276584 0.000061 4 H 0.248537 0.000199 5 C 2.280677 0.005595 6 C -0.634449 0.002673 7 H 0.355879 -0.003953 8 H 0.329738 0.002244 9 C -0.468997 0.011419 10 H 0.278113 0.003574 11 H 0.245971 -0.001080 12 C -0.305530 -0.010952 13 H 0.238577 0.004377 14 H 0.356753 -0.005505 15 C -1.393782 -0.000298 16 H 0.303340 -0.000210 17 H 0.274490 -0.000339 18 H 0.210963 -0.000073 19 O -0.884766 -0.000776 20 H 0.124818 0.000479 21 O -0.193878 0.296736 22 O -0.332999 0.696459 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.784919 -0.000370 5 C 2.280677 0.005595 6 C 0.051168 0.000963 9 C 0.055087 0.013913 12 C 0.289801 -0.012080 15 C -0.604989 -0.000919 19 O -0.759948 -0.000297 21 O -0.193878 0.296736 22 O -0.332999 0.696459 APT charges: 1 1 H -0.020368 2 C -0.019654 3 H 0.001647 4 H -0.012178 5 C 0.523110 6 C -0.007601 7 H -0.007893 8 H -0.036749 9 C 0.026181 10 H 0.010906 11 H -0.011188 12 C 0.387644 13 H -0.022305 14 H -0.007025 15 C -0.004816 16 H 0.001113 17 H -0.000822 18 H -0.007908 19 O -0.630496 20 H 0.233148 21 O -0.283825 22 O -0.110919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.050553 5 C 0.523110 6 C -0.052244 9 C 0.025899 12 C 0.358314 15 C -0.012433 19 O -0.397348 21 O -0.283825 22 O -0.110919 Electronic spatial extent (au): = 1657.2081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0099 Y= -0.8880 Z= -0.9628 Tot= 1.6539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9169 YY= -58.0441 ZZ= -52.4908 XY= -9.7414 XZ= -2.2227 YZ= -0.5769 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7663 YY= 0.1065 ZZ= 5.6598 XY= -9.7414 XZ= -2.2227 YZ= -0.5769 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0170 YYY= -2.4915 ZZZ= -12.5082 XYY= 7.5107 XXY= -9.3091 XXZ= -7.1462 XZZ= -1.0785 YZZ= 0.1251 YYZ= 1.5626 XYZ= 2.6967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1550.5595 YYYY= -364.0902 ZZZZ= -222.3846 XXXY= -47.6210 XXXZ= -16.8037 YYYX= 0.4346 YYYZ= 2.3522 ZZZX= 29.4405 ZZZY= 7.6234 XXYY= -327.7588 XXZZ= -279.8346 YYZZ= -100.1719 XXYZ= -4.5668 YYXZ= -1.0039 ZZXY= 5.3621 N-N= 4.893064555214D+02 E-N=-2.058803216926D+03 KE= 4.593182162672D+02 Exact polarizability: 95.676 -0.296 90.310 -1.084 -1.565 80.605 Approx polarizability: 89.557 1.898 100.025 0.753 -1.828 91.571 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01226 0.00437 0.00409 2 C(13) -0.00006 -0.06314 -0.02253 -0.02106 3 H(1) 0.00000 -0.00415 -0.00148 -0.00138 4 H(1) 0.00002 0.10609 0.03786 0.03539 5 C(13) 0.00157 1.76117 0.62843 0.58746 6 C(13) 0.00016 0.18056 0.06443 0.06023 7 H(1) 0.00035 1.56450 0.55825 0.52186 8 H(1) 0.00012 0.54896 0.19588 0.18311 9 C(13) 0.01272 14.30292 5.10364 4.77094 10 H(1) 0.00075 3.34218 1.19257 1.11483 11 H(1) -0.00008 -0.37220 -0.13281 -0.12415 12 C(13) -0.01087 -12.21790 -4.35965 -4.07545 13 H(1) 0.00173 7.74726 2.76442 2.58421 14 H(1) 0.00130 5.79372 2.06734 1.93258 15 C(13) -0.00008 -0.08524 -0.03041 -0.02843 16 H(1) 0.00000 0.00686 0.00245 0.00229 17 H(1) 0.00000 -0.00988 -0.00352 -0.00329 18 H(1) 0.00000 0.00808 0.00288 0.00270 19 O(17) -0.00003 0.01800 0.00642 0.00601 20 H(1) 0.00000 0.01609 0.00574 0.00537 21 O(17) 0.04210 -25.51974 -9.10608 -8.51247 22 O(17) 0.04001 -24.25651 -8.65533 -8.09110 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001734 -0.000895 -0.000839 2 Atom 0.001984 -0.000894 -0.001090 3 Atom 0.002041 -0.000878 -0.001163 4 Atom 0.001186 -0.000566 -0.000620 5 Atom 0.005611 -0.002709 -0.002902 6 Atom 0.009140 -0.004091 -0.005049 7 Atom 0.013327 -0.006003 -0.007324 8 Atom 0.005700 -0.003894 -0.001805 9 Atom 0.025200 -0.009644 -0.015556 10 Atom 0.000924 0.001474 -0.002398 11 Atom 0.002193 0.000117 -0.002310 12 Atom 0.000517 0.006751 -0.007269 13 Atom -0.008101 0.013836 -0.005734 14 Atom -0.007435 0.001688 0.005747 15 Atom 0.001755 -0.000856 -0.000898 16 Atom 0.001735 -0.001149 -0.000586 17 Atom 0.001315 -0.000478 -0.000836 18 Atom 0.001063 -0.000533 -0.000529 19 Atom 0.001115 -0.000184 -0.000931 20 Atom 0.001234 -0.000731 -0.000503 21 Atom 1.004450 -0.751550 -0.252901 22 Atom 1.871015 -1.379500 -0.491516 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000504 0.000788 -0.000177 2 Atom -0.000381 0.000236 -0.000051 3 Atom -0.000804 -0.000259 0.000064 4 Atom -0.000131 0.000090 -0.000013 5 Atom 0.000922 -0.000290 -0.000050 6 Atom 0.003708 0.002607 0.000511 7 Atom -0.000101 -0.002878 -0.000109 8 Atom 0.001281 0.005297 0.000422 9 Atom 0.011946 -0.000082 0.000023 10 Atom 0.003964 0.001457 0.002195 11 Atom 0.006621 -0.003571 -0.003066 12 Atom 0.008022 0.007263 0.009581 13 Atom 0.002735 0.000279 0.006276 14 Atom 0.005182 0.007109 0.012587 15 Atom 0.000720 -0.000747 -0.000208 16 Atom 0.000427 -0.001400 -0.000206 17 Atom 0.001182 -0.000773 -0.000381 18 Atom 0.000372 -0.000408 -0.000097 19 Atom 0.001153 0.000686 0.000253 20 Atom 0.000577 0.000930 0.000245 21 Atom -0.368449 -1.017645 0.253822 22 Atom -0.693100 -1.824632 0.386260 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.573 -0.204 -0.191 -0.1897 0.3665 0.9109 1 H(1) Bbb -0.0010 -0.522 -0.186 -0.174 0.2607 0.9132 -0.3132 Bcc 0.0021 1.095 0.391 0.365 0.9466 -0.1781 0.2688 Baa -0.0011 -0.149 -0.053 -0.050 -0.0598 0.1277 0.9900 2 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 0.1378 0.9833 -0.1185 Bcc 0.0021 0.275 0.098 0.092 0.9886 -0.1293 0.0764 Baa -0.0012 -0.632 -0.225 -0.211 0.0826 0.0102 0.9965 3 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.2468 0.9686 -0.0304 Bcc 0.0023 1.210 0.432 0.404 0.9655 -0.2484 -0.0775 Baa -0.0006 -0.334 -0.119 -0.111 -0.0395 0.1341 0.9902 4 H(1) Bbb -0.0006 -0.307 -0.109 -0.102 0.0802 0.9882 -0.1306 Bcc 0.0012 0.641 0.229 0.214 0.9960 -0.0743 0.0498 Baa -0.0029 -0.391 -0.140 -0.130 0.0151 0.1702 0.9853 5 C(13) Bbb -0.0028 -0.377 -0.134 -0.126 -0.1131 0.9794 -0.1675 Bcc 0.0057 0.768 0.274 0.256 0.9935 0.1089 -0.0341 Baa -0.0056 -0.745 -0.266 -0.249 -0.2324 0.2624 0.9365 6 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 -0.1877 0.9327 -0.3079 Bcc 0.0106 1.417 0.506 0.473 0.9543 0.2474 0.1675 Baa -0.0077 -4.122 -1.471 -1.375 0.1354 0.0707 0.9883 7 H(1) Bbb -0.0060 -3.199 -1.141 -1.067 -0.0053 0.9975 -0.0707 Bcc 0.0137 7.321 2.612 2.442 0.9908 -0.0043 -0.1355 Baa -0.0046 -2.466 -0.880 -0.823 -0.4625 0.3398 0.8190 8 H(1) Bbb -0.0040 -2.113 -0.754 -0.705 0.0677 0.9345 -0.3495 Bcc 0.0086 4.578 1.634 1.527 0.8840 0.1062 0.4552 Baa -0.0156 -2.088 -0.745 -0.696 0.0077 -0.0194 0.9998 9 C(13) Bbb -0.0133 -1.791 -0.639 -0.597 -0.2959 0.9550 0.0209 Bcc 0.0289 3.878 1.384 1.294 0.9552 0.2960 -0.0016 Baa -0.0035 -1.843 -0.658 -0.615 0.2120 -0.5348 0.8180 10 H(1) Bbb -0.0025 -1.348 -0.481 -0.450 0.7380 -0.4611 -0.4927 Bcc 0.0060 3.191 1.139 1.064 0.6407 0.7081 0.2969 Baa -0.0055 -2.959 -1.056 -0.987 -0.6486 0.7611 0.0053 11 H(1) Bbb -0.0042 -2.217 -0.791 -0.739 0.2809 0.2329 0.9311 Bcc 0.0097 5.176 1.847 1.727 0.7074 0.6054 -0.3648 Baa -0.0130 -1.747 -0.623 -0.583 -0.2959 -0.3167 0.9012 12 C(13) Bbb -0.0049 -0.663 -0.237 -0.221 0.8020 -0.5948 0.0543 Bcc 0.0180 2.410 0.860 0.804 0.5188 0.7389 0.4300 Baa -0.0086 -4.609 -1.645 -1.537 0.8999 -0.2154 0.3792 13 H(1) Bbb -0.0073 -3.917 -1.398 -1.306 -0.4216 -0.2072 0.8828 Bcc 0.0160 8.526 3.042 2.844 0.1116 0.9543 0.2773 Baa -0.0106 -5.639 -2.012 -1.881 0.8798 0.1043 -0.4638 14 H(1) Bbb -0.0088 -4.681 -1.670 -1.562 -0.3591 0.7851 -0.5047 Bcc 0.0193 10.320 3.682 3.442 0.3115 0.6106 0.7282 Baa -0.0011 -0.148 -0.053 -0.049 0.1718 0.2938 0.9403 15 C(13) Bbb -0.0010 -0.139 -0.050 -0.046 -0.3009 0.9245 -0.2339 Bcc 0.0021 0.287 0.102 0.096 0.9380 0.2427 -0.2473 Baa -0.0012 -0.664 -0.237 -0.222 0.4055 0.1350 0.9041 16 H(1) Bbb -0.0012 -0.646 -0.231 -0.216 -0.1749 0.9822 -0.0683 Bcc 0.0025 1.310 0.468 0.437 0.8972 0.1304 -0.4219 Baa -0.0011 -0.579 -0.207 -0.193 0.3075 -0.0023 0.9515 17 H(1) Bbb -0.0011 -0.568 -0.203 -0.190 -0.4059 0.9041 0.1334 Bcc 0.0022 1.147 0.409 0.383 0.8606 0.4273 -0.2771 Baa -0.0006 -0.337 -0.120 -0.112 0.1198 0.4339 0.8930 18 H(1) Bbb -0.0006 -0.327 -0.117 -0.109 -0.2884 0.8758 -0.3869 Bcc 0.0012 0.664 0.237 0.221 0.9500 0.2112 -0.2301 Baa -0.0012 0.084 0.030 0.028 -0.3810 0.2167 0.8988 19 O(17) Bbb -0.0008 0.058 0.021 0.019 -0.3794 0.8499 -0.3657 Bcc 0.0020 -0.142 -0.051 -0.048 0.8432 0.4803 0.2416 Baa -0.0009 -0.484 -0.173 -0.162 -0.4343 0.1960 0.8792 20 H(1) Bbb -0.0009 -0.473 -0.169 -0.158 -0.1361 0.9505 -0.2792 Bcc 0.0018 0.957 0.341 0.319 0.8904 0.2409 0.3862 Baa -0.8693 62.901 22.445 20.982 -0.1959 0.7497 -0.6321 21 O(17) Bbb -0.7851 56.812 20.272 18.951 0.4762 0.6363 0.6070 Bcc 1.6544 -119.714 -42.717 -39.932 0.8573 -0.1821 -0.4816 Baa -1.5246 110.319 39.365 36.799 0.0608 0.9654 -0.2536 22 O(17) Bbb -1.4823 107.258 38.272 35.777 0.4993 0.1906 0.8452 Bcc 3.0069 -217.577 -77.637 -72.576 0.8643 -0.1780 -0.4704 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1489 -3.4452 -0.0010 0.0003 0.0006 8.3801 Low frequencies --- 39.2558 82.4186 91.8677 Diagonal vibrational polarizability: 51.8376583 12.2005203 73.9207638 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 -- 39.2367 82.4180 91.8328 Red. masses -- 4.1942 4.6251 7.0980 Frc consts -- 0.0038 0.0185 0.0353 IR Inten -- 4.0603 0.7263 4.8207 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.13 0.16 -0.03 -0.07 -0.10 0.24 0.09 0.04 2 6 0.03 0.03 0.09 -0.08 -0.03 -0.10 0.22 0.09 0.03 3 1 -0.05 -0.06 0.20 -0.18 0.02 -0.12 0.30 0.04 0.04 4 1 0.02 0.02 -0.03 -0.07 -0.10 -0.17 0.20 0.19 0.04 5 6 0.00 0.00 0.01 -0.01 0.02 0.02 0.09 0.01 -0.01 6 6 0.02 0.00 0.16 0.00 0.10 0.15 0.09 -0.10 -0.05 7 1 -0.04 -0.02 0.21 -0.08 0.07 0.22 0.13 -0.08 -0.09 8 1 0.10 0.04 0.19 0.05 0.17 0.19 0.10 -0.15 -0.07 9 6 -0.01 0.00 0.20 0.01 0.10 0.12 0.06 -0.11 0.01 10 1 -0.04 -0.02 0.25 -0.10 0.09 0.22 0.07 -0.12 0.01 11 1 0.02 0.05 0.21 0.15 0.15 0.14 0.02 -0.08 0.01 12 6 -0.02 -0.06 0.12 -0.05 0.00 -0.12 0.07 -0.12 0.05 13 1 -0.01 -0.04 0.25 -0.12 -0.05 -0.27 0.12 -0.07 0.21 14 1 -0.07 -0.22 0.07 -0.20 0.05 -0.12 0.09 -0.27 0.00 15 6 -0.12 -0.15 -0.08 -0.11 0.05 0.00 0.09 0.03 -0.01 16 1 -0.20 -0.23 0.03 -0.29 0.15 0.02 0.20 -0.03 -0.02 17 1 -0.13 -0.16 -0.16 0.02 0.11 0.11 -0.02 -0.02 -0.05 18 1 -0.14 -0.16 -0.18 -0.12 -0.10 -0.13 0.09 0.15 0.04 19 8 0.08 0.10 -0.13 0.14 -0.04 0.00 -0.02 0.07 -0.01 20 1 0.18 0.19 -0.09 0.20 -0.07 0.00 0.01 0.07 -0.01 21 8 0.01 0.08 -0.05 0.22 -0.14 -0.19 0.00 0.03 -0.06 22 8 0.01 -0.01 -0.26 -0.13 -0.02 0.13 -0.54 0.07 0.05 4 5 6 A A A Frequencies -- 127.7913 184.6572 232.5372 Red. masses -- 2.4115 3.6389 1.1083 Frc consts -- 0.0232 0.0731 0.0353 IR Inten -- 0.5269 1.3260 5.3355 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.08 -0.09 -0.24 0.00 0.02 -0.29 -0.13 -0.09 2 6 0.09 0.01 -0.06 -0.15 -0.06 0.02 -0.02 0.01 0.04 3 1 0.11 0.05 -0.11 -0.27 -0.01 0.02 0.24 0.09 -0.15 4 1 0.08 0.07 -0.07 -0.13 -0.24 0.04 0.00 0.07 0.37 5 6 0.02 -0.01 0.05 0.06 0.06 0.00 -0.01 0.00 0.00 6 6 0.04 -0.04 0.16 0.04 0.17 0.01 0.00 0.01 -0.03 7 1 0.04 -0.21 0.35 0.04 0.08 0.11 0.00 0.01 -0.04 8 1 0.10 0.19 0.26 0.06 0.28 0.05 -0.02 0.00 -0.03 9 6 0.00 -0.11 -0.12 -0.08 0.07 -0.11 0.01 0.01 -0.02 10 1 0.01 0.04 -0.32 -0.14 0.20 -0.23 0.03 0.00 -0.02 11 1 -0.03 -0.36 -0.19 -0.21 -0.05 -0.15 -0.01 0.02 -0.02 12 6 0.00 0.03 -0.07 -0.03 -0.09 0.06 0.03 -0.02 0.03 13 1 0.08 0.06 -0.14 -0.12 -0.12 0.25 0.01 -0.03 0.09 14 1 -0.01 0.12 -0.04 0.14 -0.21 0.04 0.08 -0.07 0.02 15 6 -0.11 0.06 0.04 0.17 0.02 0.01 -0.01 -0.01 -0.01 16 1 -0.28 0.16 0.05 0.20 0.02 0.00 -0.40 0.24 0.00 17 1 -0.03 0.10 0.17 0.21 0.03 -0.02 0.35 0.15 0.17 18 1 -0.12 -0.04 -0.11 0.18 -0.03 0.09 -0.02 -0.41 -0.22 19 8 0.08 -0.02 0.04 0.21 0.00 -0.01 -0.03 0.02 -0.01 20 1 0.17 -0.06 0.03 0.08 0.05 0.00 0.14 -0.05 -0.02 21 8 -0.12 0.04 0.02 -0.11 -0.04 0.06 0.03 0.00 0.01 22 8 0.00 0.02 -0.04 -0.09 -0.09 -0.06 -0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 264.1566 268.8805 298.5322 Red. masses -- 2.0267 1.1686 1.0497 Frc consts -- 0.0833 0.0498 0.0551 IR Inten -- 0.0663 11.2501 89.3850 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.19 -0.17 0.30 0.24 0.20 -0.08 -0.02 -0.02 2 6 0.06 0.01 -0.02 0.01 0.01 0.04 -0.01 0.01 0.02 3 1 0.36 0.12 -0.25 -0.28 -0.14 0.30 0.05 0.03 -0.02 4 1 0.07 0.12 0.32 0.00 -0.09 -0.34 -0.01 0.03 0.09 5 6 0.04 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 6 6 0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.01 0.01 -0.01 7 1 0.02 0.04 -0.05 0.04 0.04 -0.14 -0.01 0.01 -0.01 8 1 0.04 -0.10 -0.02 -0.03 -0.12 -0.10 -0.02 0.02 -0.01 9 6 -0.04 -0.01 0.13 0.00 -0.01 0.03 0.00 0.01 -0.02 10 1 -0.12 -0.10 0.32 -0.03 -0.07 0.12 0.01 0.01 -0.04 11 1 0.12 0.17 0.18 0.06 0.09 0.06 -0.03 -0.01 -0.03 12 6 -0.12 0.04 -0.08 -0.03 0.01 -0.03 0.01 0.00 0.01 13 1 -0.04 0.06 -0.26 0.00 0.02 -0.08 -0.01 -0.01 0.03 14 1 -0.27 0.19 -0.04 -0.06 0.06 -0.02 0.03 -0.02 0.00 15 6 0.10 -0.04 -0.01 0.03 0.02 0.00 -0.02 -0.01 0.00 16 1 0.16 -0.07 -0.02 -0.22 0.21 -0.01 0.15 -0.13 0.01 17 1 0.10 -0.04 -0.08 0.26 0.13 0.15 -0.19 -0.08 -0.10 18 1 0.11 -0.03 0.06 0.02 -0.23 -0.12 -0.02 0.18 0.08 19 8 0.07 0.00 -0.03 0.01 0.00 0.00 -0.02 0.00 0.02 20 1 0.12 -0.01 -0.03 0.33 -0.13 -0.03 0.84 -0.35 -0.07 21 8 -0.14 -0.01 -0.01 -0.06 -0.01 0.01 0.02 0.00 0.00 22 8 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 353.4446 358.2763 417.4956 Red. masses -- 2.7619 2.3477 2.4627 Frc consts -- 0.2033 0.1776 0.2529 IR Inten -- 10.2718 2.3368 3.1202 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.08 0.10 -0.36 0.05 0.11 -0.13 -0.16 -0.16 2 6 0.13 0.05 0.08 -0.10 -0.05 0.13 -0.09 -0.01 -0.08 3 1 0.30 -0.06 0.11 -0.02 -0.07 0.13 -0.28 0.20 -0.21 4 1 0.11 0.24 0.13 -0.08 -0.16 0.37 -0.07 -0.21 -0.13 5 6 0.02 -0.01 0.03 0.02 -0.01 -0.01 0.05 0.08 0.09 6 6 -0.02 0.09 -0.12 0.02 -0.09 -0.06 0.08 0.00 -0.04 7 1 0.04 0.19 -0.28 0.10 -0.02 -0.17 0.19 0.09 -0.21 8 1 -0.19 -0.06 -0.21 -0.02 -0.21 -0.12 -0.05 -0.16 -0.13 9 6 -0.03 0.12 -0.06 0.04 -0.09 0.02 0.11 -0.01 0.00 10 1 -0.06 0.10 -0.01 0.06 -0.14 0.07 0.05 -0.09 0.17 11 1 -0.08 0.20 -0.04 0.07 -0.02 0.04 0.24 0.14 0.05 12 6 -0.02 0.00 0.00 0.03 -0.01 -0.03 0.10 -0.02 -0.08 13 1 -0.10 -0.03 0.08 0.09 0.02 -0.08 0.13 -0.01 -0.11 14 1 0.07 -0.05 -0.01 -0.03 0.04 -0.02 0.11 0.06 -0.04 15 6 -0.16 -0.05 -0.03 -0.10 0.16 0.03 -0.08 -0.08 0.00 16 1 -0.23 -0.16 0.10 0.00 0.20 -0.06 -0.16 -0.28 0.19 17 1 -0.29 -0.11 -0.06 -0.31 0.10 0.20 -0.15 -0.13 -0.19 18 1 -0.18 0.05 -0.22 -0.12 0.42 0.02 -0.10 -0.07 -0.17 19 8 0.13 -0.13 0.09 0.12 0.01 -0.09 -0.01 0.12 0.11 20 1 -0.21 -0.09 0.08 -0.02 0.15 -0.04 -0.01 0.11 0.11 21 8 -0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.07 -0.01 0.04 22 8 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.03 -0.04 -0.02 13 14 15 A A A Frequencies -- 450.1261 474.8139 527.3210 Red. masses -- 2.9105 2.9174 2.7248 Frc consts -- 0.3474 0.3875 0.4464 IR Inten -- 6.8460 10.3378 4.7529 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.15 0.12 0.26 -0.31 -0.09 -0.02 0.12 0.00 2 6 0.01 -0.02 0.07 0.10 -0.11 -0.04 -0.05 0.11 -0.01 3 1 0.09 -0.15 0.17 0.11 -0.02 -0.15 0.00 0.08 0.00 4 1 0.01 0.00 0.15 0.07 0.03 -0.16 -0.06 0.19 -0.01 5 6 0.00 -0.05 -0.10 -0.04 -0.12 0.10 -0.07 0.05 0.00 6 6 0.04 0.08 0.07 -0.08 0.02 -0.02 -0.07 -0.06 0.00 7 1 -0.18 -0.01 0.29 -0.09 0.12 -0.13 0.00 0.00 -0.11 8 1 0.18 0.31 0.19 -0.27 -0.04 -0.08 -0.09 -0.18 -0.05 9 6 0.15 0.12 0.03 0.03 0.12 -0.04 0.00 -0.05 0.01 10 1 0.03 0.04 0.22 0.02 0.08 0.02 0.17 -0.01 -0.16 11 1 0.32 0.24 0.08 0.06 0.17 -0.02 -0.07 -0.21 -0.04 12 6 0.11 0.02 -0.08 0.03 0.04 -0.02 0.01 0.16 0.04 13 1 0.08 -0.01 -0.18 -0.05 -0.01 -0.02 0.05 0.12 -0.43 14 1 0.15 0.17 -0.03 0.13 0.07 0.01 -0.16 0.57 0.17 15 6 -0.01 0.07 -0.07 -0.03 -0.01 0.20 0.03 -0.01 -0.01 16 1 0.06 0.12 -0.14 0.05 0.13 0.05 0.06 -0.04 0.00 17 1 -0.08 0.05 0.02 -0.03 0.00 0.39 0.13 0.01 -0.12 18 1 -0.01 0.18 -0.04 -0.02 0.06 0.31 0.04 -0.13 0.10 19 8 -0.12 -0.08 -0.01 0.00 0.10 -0.15 0.08 -0.03 0.01 20 1 -0.11 -0.19 -0.06 0.20 0.33 -0.03 -0.02 -0.02 0.01 21 8 -0.08 -0.04 0.09 -0.01 -0.02 0.05 0.11 -0.03 0.12 22 8 -0.06 -0.10 -0.06 -0.03 -0.06 -0.04 -0.09 -0.12 -0.11 16 17 18 A A A Frequencies -- 561.2003 766.4303 790.3653 Red. masses -- 2.6235 1.7807 2.1588 Frc consts -- 0.4868 0.6163 0.7945 IR Inten -- 0.8842 0.5284 2.3495 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.17 0.00 -0.02 0.08 0.00 -0.05 0.11 -0.01 2 6 -0.07 0.18 -0.03 -0.04 0.06 -0.01 -0.04 0.09 -0.02 3 1 0.05 0.11 0.00 0.01 0.03 0.00 -0.05 0.09 -0.02 4 1 -0.10 0.40 -0.05 -0.05 0.13 0.00 -0.05 0.10 -0.03 5 6 -0.16 0.03 0.01 -0.01 -0.01 0.00 0.04 0.00 -0.02 6 6 -0.11 -0.04 0.04 0.13 0.08 0.04 0.13 0.05 -0.12 7 1 -0.09 -0.05 0.04 0.13 0.36 -0.28 0.12 -0.25 0.23 8 1 -0.15 0.00 0.04 0.07 -0.33 -0.13 0.29 0.41 0.06 9 6 0.07 -0.02 -0.02 0.06 0.02 0.08 -0.05 -0.06 -0.04 10 1 0.02 -0.15 0.20 0.00 0.36 -0.35 -0.10 -0.23 0.24 11 1 0.28 0.14 0.04 -0.14 -0.44 -0.07 -0.08 0.32 0.08 12 6 0.11 -0.09 -0.07 0.02 -0.03 0.01 -0.03 -0.03 0.01 13 1 0.08 -0.08 0.22 0.09 0.00 -0.09 0.07 0.01 -0.17 14 1 0.29 -0.30 -0.12 -0.17 0.00 0.00 -0.12 0.14 0.06 15 6 0.01 -0.03 0.06 -0.02 -0.03 0.07 -0.03 -0.07 0.16 16 1 0.14 -0.02 -0.01 0.00 0.00 0.03 -0.11 -0.07 0.21 17 1 0.18 0.02 -0.08 0.00 -0.02 0.11 -0.12 -0.10 0.26 18 1 0.05 -0.17 0.32 -0.02 -0.04 0.12 -0.04 -0.01 0.06 19 8 0.09 -0.06 -0.04 -0.05 -0.06 -0.07 -0.03 -0.06 -0.07 20 1 -0.01 0.00 -0.02 -0.01 -0.07 -0.07 -0.02 -0.04 -0.06 21 8 -0.06 0.01 -0.02 -0.05 -0.01 -0.04 0.05 0.02 0.04 22 8 0.03 0.03 0.04 0.01 0.01 0.01 0.00 0.02 -0.01 19 20 21 A A A Frequencies -- 857.3337 917.2597 944.6778 Red. masses -- 2.8582 2.2264 1.5339 Frc consts -- 1.2378 1.1037 0.8065 IR Inten -- 7.8570 3.0581 0.5078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.12 -0.03 -0.18 0.04 -0.05 0.08 -0.23 -0.06 2 6 -0.01 0.09 -0.01 0.03 0.08 0.01 -0.03 0.10 0.06 3 1 -0.16 0.16 -0.02 -0.25 0.26 -0.05 -0.20 0.40 -0.17 4 1 0.01 -0.12 0.02 0.08 -0.31 0.03 -0.04 0.04 -0.16 5 6 0.07 -0.01 -0.01 0.10 0.03 0.05 0.06 -0.07 0.03 6 6 0.02 -0.13 -0.03 0.00 -0.07 0.12 -0.08 0.00 -0.02 7 1 -0.05 -0.24 0.14 0.11 0.10 -0.14 -0.25 0.01 0.05 8 1 0.14 0.06 0.07 -0.14 -0.34 -0.01 -0.09 0.09 0.02 9 6 0.10 0.09 -0.01 -0.06 0.04 -0.05 0.01 0.01 0.03 10 1 0.48 -0.03 -0.12 -0.26 0.06 0.08 0.02 0.06 -0.06 11 1 0.04 0.03 -0.03 0.27 0.02 -0.04 -0.13 -0.06 0.01 12 6 -0.06 0.22 0.12 -0.07 0.00 -0.10 0.04 -0.05 0.00 13 1 -0.28 0.13 0.44 -0.31 -0.10 0.17 0.13 -0.02 -0.15 14 1 0.06 -0.19 -0.01 0.31 -0.10 -0.09 -0.12 0.05 0.02 15 6 0.01 -0.02 0.06 0.03 0.02 0.01 0.07 -0.05 -0.06 16 1 -0.07 -0.05 0.12 -0.05 -0.06 0.12 -0.06 0.19 -0.19 17 1 -0.08 -0.05 0.10 -0.04 -0.01 -0.03 -0.20 -0.10 0.39 18 1 -0.01 0.03 -0.08 0.01 0.04 -0.15 0.03 0.30 -0.31 19 8 0.00 -0.02 -0.02 -0.05 -0.09 -0.09 0.01 -0.01 0.01 20 1 -0.02 -0.01 -0.02 -0.03 -0.06 -0.08 0.00 0.03 0.02 21 8 -0.09 -0.09 -0.13 0.07 0.04 0.09 -0.01 0.00 -0.01 22 8 0.00 -0.06 0.02 -0.01 0.01 -0.02 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 956.9232 973.9324 1018.3083 Red. masses -- 1.7132 2.4372 1.3770 Frc consts -- 0.9243 1.3621 0.8413 IR Inten -- 0.8160 51.3223 2.6424 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.21 0.02 0.29 -0.47 0.00 -0.15 -0.08 -0.06 2 6 -0.08 0.00 0.04 0.01 -0.04 0.11 0.08 0.04 0.04 3 1 0.09 0.05 -0.09 -0.05 0.24 -0.16 -0.26 0.26 -0.05 4 1 -0.13 0.36 -0.14 -0.02 0.06 -0.17 0.13 -0.41 0.01 5 6 -0.06 -0.06 0.02 -0.03 0.09 0.15 -0.02 0.00 0.02 6 6 0.14 -0.01 0.03 0.01 0.07 0.00 0.03 -0.02 -0.02 7 1 0.36 -0.03 -0.06 0.25 -0.01 -0.01 0.04 -0.06 0.03 8 1 0.10 -0.12 -0.02 -0.15 0.12 0.00 -0.11 0.11 0.01 9 6 -0.01 0.00 -0.05 -0.02 -0.07 -0.02 0.05 0.04 -0.02 10 1 -0.05 -0.07 0.09 0.04 -0.18 0.10 0.11 0.01 -0.03 11 1 0.17 0.11 -0.01 -0.06 0.14 0.05 -0.10 0.10 -0.01 12 6 -0.08 0.06 0.00 0.06 0.06 0.07 -0.03 -0.06 0.03 13 1 -0.21 0.01 0.18 0.19 0.13 0.02 0.01 -0.06 -0.14 14 1 0.13 -0.06 -0.02 -0.02 0.05 0.06 -0.22 0.05 0.05 15 6 -0.02 -0.05 -0.09 0.02 0.10 -0.06 -0.10 -0.01 -0.04 16 1 0.14 0.25 -0.41 -0.02 -0.11 0.13 0.22 0.11 -0.29 17 1 0.02 0.01 0.23 0.08 0.09 -0.39 0.22 0.10 -0.07 18 1 0.00 0.11 0.15 0.02 -0.05 -0.13 -0.03 -0.16 0.47 19 8 0.00 0.02 0.04 -0.05 -0.11 -0.11 0.01 -0.01 0.00 20 1 0.00 0.02 0.03 0.03 0.05 -0.04 -0.05 -0.09 -0.03 21 8 0.02 0.00 0.02 -0.03 -0.03 -0.06 0.00 0.00 0.00 22 8 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 1023.5536 1085.3266 1103.1251 Red. masses -- 2.1639 1.6725 2.3152 Frc consts -- 1.3357 1.1608 1.6600 IR Inten -- 2.8742 16.8477 1.9195 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.16 0.03 0.17 -0.40 -0.02 -0.04 0.05 -0.01 2 6 -0.05 -0.03 0.03 0.03 -0.03 0.10 0.03 -0.01 -0.02 3 1 0.10 -0.02 -0.05 -0.07 0.22 -0.12 0.01 -0.05 0.03 4 1 -0.09 0.26 -0.09 0.02 -0.08 -0.15 0.05 -0.09 0.04 5 6 -0.03 0.00 0.05 -0.03 0.08 -0.08 0.02 0.04 -0.02 6 6 0.02 -0.07 -0.06 -0.02 0.02 -0.08 -0.08 0.19 0.02 7 1 -0.07 -0.16 0.09 -0.24 -0.02 0.06 -0.02 0.27 -0.11 8 1 0.13 0.11 0.03 0.44 0.01 0.00 -0.29 0.14 -0.04 9 6 0.15 0.09 0.01 -0.03 -0.03 0.09 0.14 -0.16 -0.05 10 1 0.34 0.10 -0.16 -0.02 0.09 -0.09 0.35 -0.35 0.06 11 1 0.05 -0.10 -0.06 0.09 -0.30 0.01 0.47 -0.18 -0.03 12 6 -0.15 -0.12 -0.03 0.00 0.05 -0.09 -0.14 0.01 0.03 13 1 -0.30 -0.22 -0.13 -0.10 0.02 0.18 -0.12 0.03 0.14 14 1 -0.28 -0.06 -0.02 0.23 -0.14 -0.13 -0.11 -0.09 0.01 15 6 0.03 0.08 0.00 -0.04 -0.01 0.05 0.01 -0.04 0.01 16 1 -0.09 -0.15 0.24 0.00 -0.02 0.04 -0.02 0.06 -0.05 17 1 -0.01 0.03 -0.30 0.02 0.01 0.01 -0.06 -0.05 0.19 18 1 0.01 -0.04 -0.20 -0.02 -0.06 0.15 0.00 0.11 -0.03 19 8 0.00 -0.02 -0.02 0.03 0.02 0.00 -0.01 0.01 -0.01 20 1 0.09 0.17 0.07 -0.13 -0.29 -0.14 -0.08 -0.18 -0.09 21 8 0.02 0.03 0.07 0.02 0.01 0.03 0.02 0.01 0.02 22 8 0.00 0.04 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1155.0746 1194.7945 1227.9846 Red. masses -- 1.6905 1.7730 1.9638 Frc consts -- 1.3289 1.4913 1.7447 IR Inten -- 22.1108 8.9212 19.2319 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.18 -0.02 -0.03 0.14 0.02 0.06 -0.04 0.02 2 6 0.02 0.05 -0.03 0.01 -0.03 -0.05 -0.04 0.01 0.02 3 1 -0.11 0.06 0.02 0.09 -0.20 0.09 0.03 0.04 -0.04 4 1 0.03 -0.06 0.05 0.03 -0.05 0.11 -0.05 0.13 -0.06 5 6 0.00 -0.12 0.08 0.00 0.12 0.10 0.06 -0.05 -0.04 6 6 0.02 0.06 -0.08 -0.03 0.00 -0.03 0.02 -0.03 0.03 7 1 -0.23 0.07 0.04 0.42 -0.26 0.05 -0.03 0.02 -0.01 8 1 0.13 0.18 -0.02 -0.14 0.17 0.02 -0.33 0.05 0.00 9 6 -0.01 -0.07 0.06 -0.03 0.02 0.10 0.03 0.01 -0.02 10 1 -0.09 0.04 -0.03 0.39 -0.04 -0.13 -0.11 0.07 0.00 11 1 0.06 -0.19 0.02 -0.35 -0.06 0.06 -0.22 0.16 0.01 12 6 -0.03 0.05 -0.06 0.04 0.01 -0.11 -0.04 0.01 -0.05 13 1 0.03 0.12 0.20 -0.06 -0.02 0.07 0.42 0.32 0.24 14 1 0.10 -0.14 -0.11 -0.04 -0.22 -0.20 -0.37 -0.25 -0.18 15 6 -0.03 0.04 -0.04 0.01 -0.06 -0.04 -0.01 0.03 0.02 16 1 0.09 -0.02 -0.07 0.00 0.16 -0.20 0.03 -0.08 0.08 17 1 0.10 0.07 -0.18 -0.02 -0.04 0.23 0.03 0.03 -0.10 18 1 -0.01 -0.09 0.06 0.01 0.15 0.01 0.00 -0.10 0.03 19 8 -0.01 -0.04 0.02 -0.02 -0.03 -0.03 0.01 0.03 0.00 20 1 0.26 0.60 0.31 0.00 0.00 -0.01 -0.11 -0.25 -0.12 21 8 0.02 0.02 0.02 0.01 0.03 0.04 0.03 0.14 0.00 22 8 0.00 -0.04 0.00 -0.01 -0.03 0.00 0.00 -0.16 0.05 31 32 33 A A A Frequencies -- 1250.9197 1265.0584 1304.3852 Red. masses -- 2.2665 1.9321 1.9104 Frc consts -- 2.0896 1.8218 1.9150 IR Inten -- 22.8046 37.7391 16.5037 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.06 0.07 0.14 0.07 0.06 0.05 0.00 0.02 2 6 -0.09 0.00 0.00 -0.04 -0.04 -0.03 -0.02 0.00 0.01 3 1 0.13 0.01 -0.09 0.16 -0.17 0.02 0.03 0.04 -0.05 4 1 -0.14 0.36 -0.06 -0.04 0.11 0.09 -0.03 0.05 -0.03 5 6 0.25 -0.06 0.00 0.10 0.16 0.11 0.08 -0.01 -0.03 6 6 -0.02 0.01 -0.01 -0.04 -0.07 -0.06 -0.05 0.04 0.03 7 1 -0.16 0.04 0.03 -0.34 -0.03 0.05 0.08 0.04 -0.04 8 1 -0.40 0.16 -0.01 0.15 0.06 0.02 0.35 -0.22 0.00 9 6 -0.03 -0.04 0.05 0.05 0.01 -0.02 -0.08 0.04 -0.01 10 1 0.15 -0.08 -0.03 -0.49 0.28 0.02 0.52 -0.31 0.02 11 1 -0.17 -0.05 0.04 0.35 -0.12 -0.06 0.08 -0.05 -0.03 12 6 0.04 0.03 -0.03 -0.03 -0.02 0.06 0.02 -0.07 0.01 13 1 -0.25 -0.14 -0.04 0.14 0.07 0.01 -0.16 -0.20 -0.16 14 1 0.15 -0.04 -0.04 0.02 0.16 0.13 0.25 0.33 0.17 15 6 -0.09 0.04 0.00 -0.04 -0.06 -0.03 -0.03 0.00 0.00 16 1 0.20 -0.10 -0.03 0.08 0.10 -0.20 0.07 -0.04 -0.02 17 1 0.20 0.12 -0.13 0.13 0.04 0.15 0.08 0.04 0.00 18 1 -0.04 -0.20 0.27 -0.02 0.11 0.16 -0.02 -0.05 0.10 19 8 -0.02 0.02 -0.01 -0.02 -0.03 -0.02 -0.01 -0.02 0.01 20 1 -0.09 -0.20 -0.11 0.02 0.05 0.01 0.07 0.18 0.09 21 8 -0.01 -0.08 0.03 0.00 0.03 -0.04 -0.01 0.14 -0.07 22 8 0.00 0.08 -0.03 0.00 -0.04 0.02 0.01 -0.11 0.05 34 35 36 A A A Frequencies -- 1325.9634 1359.9954 1383.5357 Red. masses -- 1.3181 1.3270 1.3592 Frc consts -- 1.3654 1.4461 1.5329 IR Inten -- 27.7781 4.4471 8.5774 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.04 -0.02 -0.03 0.04 0.01 -0.10 0.15 0.01 2 6 0.01 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.02 -0.04 3 1 -0.06 0.00 0.03 -0.01 0.04 -0.02 -0.20 0.01 0.04 4 1 0.01 0.01 0.00 -0.01 0.03 -0.03 0.00 0.19 0.15 5 6 -0.04 -0.07 0.03 0.04 -0.06 0.00 -0.03 -0.04 0.13 6 6 0.03 0.00 -0.05 -0.08 0.03 -0.02 0.04 0.01 -0.01 7 1 0.25 -0.20 0.07 0.47 -0.27 0.03 -0.33 0.13 0.03 8 1 -0.39 0.28 -0.01 0.17 -0.05 -0.01 0.26 -0.12 -0.01 9 6 0.01 -0.01 0.07 -0.06 0.07 0.01 -0.04 0.00 -0.02 10 1 -0.19 0.17 -0.02 0.06 0.04 -0.04 0.15 -0.12 -0.01 11 1 0.14 -0.25 0.01 0.50 -0.24 -0.07 0.02 0.06 0.00 12 6 -0.02 -0.02 0.01 -0.01 -0.02 0.01 0.02 0.00 0.00 13 1 -0.16 -0.11 -0.01 0.43 0.23 0.05 -0.04 -0.04 -0.04 14 1 0.41 0.33 0.18 -0.18 -0.09 -0.03 -0.09 -0.07 -0.04 15 6 0.02 0.02 0.01 -0.02 0.01 0.02 -0.01 -0.01 0.04 16 1 0.00 0.01 0.02 0.10 -0.01 -0.04 0.14 0.22 -0.23 17 1 -0.04 -0.02 -0.10 0.08 0.03 -0.10 0.11 0.00 -0.33 18 1 0.01 -0.02 -0.12 -0.03 -0.01 -0.08 -0.04 0.11 -0.32 19 8 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.04 -0.02 20 1 -0.11 -0.26 -0.13 -0.02 -0.06 -0.03 -0.17 -0.38 -0.20 21 8 -0.01 0.05 -0.05 0.00 -0.05 0.02 0.00 0.01 0.00 22 8 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1395.8106 1415.8888 1420.2590 Red. masses -- 1.2961 1.4110 1.4670 Frc consts -- 1.4878 1.6667 1.7435 IR Inten -- 7.5034 25.3684 7.7014 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.01 0.00 -0.28 0.37 0.14 0.11 -0.12 -0.03 2 6 0.00 0.00 -0.01 0.06 -0.12 0.04 -0.03 0.05 0.00 3 1 0.00 -0.03 0.02 -0.29 0.36 -0.29 0.17 -0.09 0.05 4 1 0.00 -0.01 0.05 -0.03 0.48 -0.16 0.01 -0.22 -0.01 5 6 0.00 0.01 0.02 0.00 0.06 -0.08 0.04 -0.03 -0.02 6 6 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.11 0.03 0.01 7 1 -0.13 0.07 0.00 0.13 -0.03 -0.04 0.34 -0.08 -0.07 8 1 0.05 -0.06 0.01 -0.06 0.04 0.02 0.31 -0.08 0.04 9 6 0.02 0.02 0.01 0.04 -0.01 0.00 0.12 -0.05 -0.01 10 1 0.24 -0.07 -0.03 -0.08 0.06 0.00 -0.28 0.12 0.06 11 1 -0.28 0.10 0.02 -0.11 0.04 0.01 -0.40 0.15 0.03 12 6 -0.12 -0.05 -0.04 -0.02 0.00 0.00 -0.02 0.02 0.00 13 1 0.52 0.33 0.13 0.01 0.02 0.03 -0.13 -0.04 -0.01 14 1 0.56 0.24 0.13 0.07 0.04 0.02 0.11 0.01 0.01 15 6 0.00 0.00 -0.01 -0.01 -0.03 0.05 -0.03 -0.01 0.07 16 1 -0.02 0.01 0.00 0.02 0.14 -0.10 0.22 0.18 -0.22 17 1 -0.02 -0.01 0.00 0.05 -0.03 -0.12 0.09 -0.01 -0.27 18 1 0.01 -0.01 0.02 -0.03 0.08 -0.09 -0.06 -0.01 -0.30 19 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 20 1 -0.02 -0.04 -0.02 0.08 0.18 0.09 0.00 0.02 0.01 21 8 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1436.0671 1477.5804 1485.7425 Red. masses -- 1.4278 1.0784 1.0887 Frc consts -- 1.7349 1.3872 1.4160 IR Inten -- 8.8287 0.9086 8.6838 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.14 -0.03 -0.08 -0.15 -0.09 0.16 0.13 0.09 2 6 -0.03 0.03 0.03 0.02 0.00 -0.01 -0.02 0.00 -0.01 3 1 0.28 -0.09 0.00 -0.16 -0.09 0.15 0.05 0.09 -0.12 4 1 0.00 -0.24 -0.17 0.00 0.14 0.04 0.01 -0.10 0.10 5 6 0.00 0.05 -0.08 -0.01 0.01 0.00 0.01 -0.01 0.01 6 6 0.08 -0.04 0.01 0.00 -0.05 0.01 -0.01 0.02 0.00 7 1 -0.18 0.12 -0.05 0.06 0.24 -0.34 0.00 -0.04 0.05 8 1 -0.36 0.19 0.02 0.11 0.36 0.18 0.04 -0.08 -0.03 9 6 -0.07 0.02 0.01 0.00 0.04 -0.01 0.01 0.00 -0.01 10 1 0.17 -0.05 -0.06 -0.03 -0.17 0.28 -0.02 -0.04 0.06 11 1 0.20 -0.07 -0.01 -0.12 -0.28 -0.11 -0.05 -0.04 -0.02 12 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.03 -0.05 13 1 0.07 0.03 0.05 -0.01 0.01 0.21 -0.11 -0.01 0.61 14 1 -0.03 0.05 0.01 -0.12 0.16 0.03 -0.33 0.50 0.10 15 6 -0.02 -0.05 0.10 -0.02 0.02 0.00 0.02 0.00 0.00 16 1 0.10 0.30 -0.24 0.30 -0.17 -0.02 -0.20 0.14 -0.01 17 1 0.10 -0.05 -0.34 0.02 0.05 0.22 -0.10 -0.06 -0.15 18 1 -0.06 0.15 -0.29 -0.03 -0.15 -0.20 0.03 0.01 0.16 19 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.21 0.11 0.00 0.01 0.01 -0.01 -0.02 -0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1488.2840 1495.7547 1498.1921 Red. masses -- 1.0696 1.0645 1.0883 Frc consts -- 1.3958 1.4032 1.4392 IR Inten -- 0.2486 3.3234 2.4453 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.18 -0.13 0.41 0.06 0.11 0.14 0.07 0.07 2 6 0.02 0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.01 0.00 3 1 -0.07 -0.14 0.18 -0.19 0.15 -0.10 0.00 0.08 -0.09 4 1 -0.01 0.13 -0.15 0.03 -0.04 0.46 0.01 -0.07 0.11 5 6 0.00 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.03 -0.02 6 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.03 0.04 -0.01 7 1 -0.02 -0.07 0.10 0.05 0.07 -0.12 -0.14 -0.25 0.39 8 1 -0.02 -0.12 -0.05 0.00 0.14 0.06 -0.22 -0.37 -0.20 9 6 -0.01 -0.05 0.02 -0.02 -0.03 0.02 0.02 0.03 -0.01 10 1 0.07 0.20 -0.37 0.07 0.16 -0.30 -0.04 -0.12 0.22 11 1 0.13 0.38 0.14 0.19 0.27 0.11 -0.11 -0.21 -0.08 12 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.02 0.26 0.00 -0.01 -0.03 0.00 0.01 0.03 14 1 -0.10 0.24 0.06 0.02 -0.01 0.01 -0.02 0.01 0.00 15 6 -0.03 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.01 16 1 0.21 -0.22 0.05 0.20 0.02 -0.09 0.37 -0.16 -0.05 17 1 0.24 0.12 0.19 -0.24 -0.07 0.08 0.03 0.05 0.23 18 1 -0.04 0.11 -0.17 0.00 -0.32 -0.12 -0.04 -0.16 -0.30 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.01 0.02 0.01 0.03 0.04 0.02 0.04 0.05 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1507.2682 1520.6277 3030.6511 Red. masses -- 1.0879 1.0552 1.0653 Frc consts -- 1.4563 1.4376 5.7648 IR Inten -- 5.0971 7.8901 12.9480 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.40 0.16 0.31 0.10 0.11 0.04 0.06 -0.17 2 6 -0.02 -0.02 0.03 -0.02 0.00 -0.02 0.00 -0.01 0.01 3 1 0.47 0.14 -0.33 -0.06 0.14 -0.13 0.03 0.07 0.08 4 1 0.00 -0.29 -0.36 0.02 -0.12 0.29 -0.10 -0.02 0.01 5 6 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 -0.01 0.01 0.02 0.05 -0.05 7 1 -0.02 0.12 -0.13 0.06 0.05 -0.09 -0.10 -0.24 -0.23 8 1 0.13 0.12 0.07 -0.01 0.11 0.04 -0.14 -0.31 0.83 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.03 0.03 -0.08 -0.01 -0.01 0.03 0.02 0.03 0.02 11 1 0.04 0.09 0.03 -0.05 -0.03 -0.01 0.00 0.03 -0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 14 1 0.00 0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.02 -0.02 -0.02 -0.03 -0.01 0.00 0.00 0.00 16 1 0.18 -0.16 0.02 -0.08 -0.23 0.19 0.01 0.01 0.02 17 1 0.00 0.04 0.20 0.54 0.20 0.03 0.01 -0.02 0.00 18 1 -0.01 -0.11 -0.13 -0.04 0.53 -0.05 -0.03 0.00 0.00 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.11 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3039.9391 3057.8057 3060.4440 Red. masses -- 1.0388 1.0383 1.0580 Frc consts -- 5.6558 5.7198 5.8387 IR Inten -- 27.8431 6.0906 17.8287 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.25 0.63 -0.02 -0.03 0.07 0.00 0.01 -0.02 2 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.14 -0.32 -0.34 -0.01 -0.03 -0.03 0.00 0.00 0.00 4 1 0.46 0.07 -0.03 0.05 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.02 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.07 0.19 -0.02 -0.04 0.10 -0.01 -0.03 0.08 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.06 -0.02 10 1 0.01 0.01 0.01 -0.08 -0.15 -0.11 -0.28 -0.52 -0.39 11 1 0.00 0.01 -0.04 0.00 -0.06 0.20 -0.01 -0.16 0.58 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.00 -0.01 0.00 -0.02 0.03 0.00 -0.06 0.12 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 15 6 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.00 0.00 -0.02 16 1 0.03 0.04 0.05 -0.23 -0.35 -0.42 0.08 0.12 0.15 17 1 0.02 -0.06 0.00 -0.18 0.46 -0.04 0.05 -0.13 0.01 18 1 -0.07 0.00 0.01 0.54 0.02 -0.05 -0.18 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3078.9492 3089.1110 3109.4999 Red. masses -- 1.0599 1.0937 1.1014 Frc consts -- 5.9200 6.1489 6.2746 IR Inten -- 21.7388 1.7807 4.6311 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.03 -0.07 0.08 0.13 -0.31 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 3 1 0.00 -0.01 -0.01 -0.02 -0.05 -0.06 -0.10 -0.22 -0.22 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.20 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 -0.02 -0.04 -0.06 -0.01 -0.01 -0.03 7 1 0.04 0.08 0.07 0.26 0.58 0.52 0.10 0.23 0.20 8 1 0.00 -0.01 0.02 -0.05 -0.10 0.25 -0.02 -0.06 0.13 9 6 0.00 0.00 0.02 0.01 0.01 0.04 -0.02 -0.02 -0.07 10 1 -0.02 -0.04 -0.03 -0.12 -0.21 -0.15 0.21 0.39 0.28 11 1 0.01 0.07 -0.24 0.01 0.09 -0.31 -0.02 -0.16 0.51 12 6 0.03 -0.03 -0.05 -0.01 0.01 0.01 0.01 -0.01 0.00 13 1 -0.31 0.56 -0.08 0.08 -0.15 0.02 -0.09 0.15 -0.02 14 1 -0.06 -0.24 0.66 0.01 0.04 -0.12 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 17 1 0.00 0.00 0.00 0.01 -0.04 0.00 -0.02 0.05 -0.01 18 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3113.7261 3131.5571 3136.9806 Red. masses -- 1.0997 1.1032 1.1024 Frc consts -- 6.2819 6.3742 6.3914 IR Inten -- 50.4097 0.5730 42.1252 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.22 0.52 0.00 0.01 -0.06 0.00 0.01 -0.04 2 6 0.03 -0.01 -0.07 -0.06 -0.04 -0.02 -0.05 -0.03 -0.02 3 1 0.15 0.33 0.32 0.13 0.33 0.35 0.11 0.26 0.27 4 1 -0.38 -0.05 0.01 0.60 0.07 -0.04 0.46 0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.09 0.21 0.18 0.01 0.01 0.01 0.02 0.04 0.04 8 1 -0.03 -0.05 0.13 0.00 0.00 0.00 0.00 -0.01 0.02 9 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.21 0.15 0.00 0.00 0.00 0.01 0.02 0.01 11 1 -0.01 -0.09 0.28 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.09 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.05 0.02 0.02 -0.06 -0.03 -0.03 16 1 0.00 0.00 0.00 -0.15 -0.24 -0.30 0.20 0.31 0.39 17 1 0.01 -0.02 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 18 1 -0.03 0.00 0.00 -0.45 -0.01 0.05 0.57 0.01 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3141.6425 3144.0098 3881.0353 Red. masses -- 1.1027 1.1092 1.0661 Frc consts -- 6.4123 6.4598 9.4612 IR Inten -- 15.1755 19.5335 18.1838 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.02 0.00 0.00 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 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.01 0.01 0.02 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.02 0.04 0.02 0.00 0.00 0.00 11 1 0.00 0.01 -0.03 -0.01 -0.05 0.17 0.00 0.00 0.00 12 6 -0.01 0.02 -0.02 -0.02 0.07 -0.06 0.00 0.00 0.00 13 1 0.10 -0.18 0.02 0.33 -0.57 0.08 0.00 0.00 0.00 14 1 -0.02 -0.06 0.18 -0.07 -0.22 0.62 0.00 0.00 0.00 15 6 0.04 -0.08 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 16 1 0.14 0.19 0.25 -0.04 -0.05 -0.07 0.00 0.00 0.00 17 1 -0.30 0.76 -0.09 0.09 -0.22 0.02 0.00 0.00 0.00 18 1 -0.34 -0.03 0.03 0.10 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.38 -0.92 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 613.211792329.745972499.42500 X 0.99941 -0.03146 -0.01350 Y 0.03080 0.99844 -0.04659 Z 0.01495 0.04615 0.99882 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14125 0.03718 0.03465 Rotational constants (GHZ): 2.94310 0.77465 0.72206 Zero-point vibrational energy 501202.4 (Joules/Mol) 119.79024 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.45 118.58 132.13 183.86 265.68 (Kelvin) 334.57 380.06 386.86 429.52 508.53 515.48 600.68 647.63 683.15 758.70 807.44 1102.72 1137.16 1233.51 1319.73 1359.18 1376.80 1401.27 1465.12 1472.66 1561.54 1587.15 1661.89 1719.04 1766.79 1799.79 1820.13 1876.72 1907.76 1956.73 1990.60 2008.26 2037.15 2043.43 2066.18 2125.91 2137.65 2141.31 2152.05 2155.56 2168.62 2187.84 4360.43 4373.79 4399.49 4403.29 4429.92 4444.54 4473.87 4479.95 4505.61 4513.41 4520.12 4523.52 5583.94 Zero-point correction= 0.190898 (Hartree/Particle) Thermal correction to Energy= 0.201845 Thermal correction to Enthalpy= 0.202789 Thermal correction to Gibbs Free Energy= 0.153485 Sum of electronic and zero-point Energies= -461.855123 Sum of electronic and thermal Energies= -461.844176 Sum of electronic and thermal Enthalpies= -461.843231 Sum of electronic and thermal Free Energies= -461.892535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.660 39.499 103.769 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.658 Vibrational 124.882 33.538 32.163 Vibration 1 0.594 1.981 5.297 Vibration 2 0.600 1.961 3.832 Vibration 3 0.602 1.955 3.621 Vibration 4 0.611 1.925 2.979 Vibration 5 0.631 1.861 2.281 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.739 1.634 Vibration 8 0.673 1.730 1.603 Vibration 9 0.692 1.676 1.425 Vibration 10 0.730 1.568 1.151 Vibration 11 0.733 1.558 1.130 Vibration 12 0.781 1.432 0.901 Vibration 13 0.809 1.361 0.795 Vibration 14 0.832 1.306 0.724 Vibration 15 0.882 1.190 0.593 Vibration 16 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.252260D-70 -70.598152 -162.558253 Total V=0 0.161659D+18 17.208601 39.624267 Vib (Bot) 0.308984D-84 -84.510064 -194.591615 Vib (Bot) 1 0.527352D+01 0.722101 1.662698 Vib (Bot) 2 0.249782D+01 0.397561 0.915419 Vib (Bot) 3 0.223819D+01 0.349896 0.805665 Vib (Bot) 4 0.159618D+01 0.203081 0.467611 Vib (Bot) 5 0.108593D+01 0.035801 0.082434 Vib (Bot) 6 0.846053D+00 -0.072602 -0.167173 Vib (Bot) 7 0.733777D+00 -0.134436 -0.309550 Vib (Bot) 8 0.719173D+00 -0.143167 -0.329653 Vib (Bot) 9 0.637565D+00 -0.195476 -0.450099 Vib (Bot) 10 0.520833D+00 -0.283301 -0.652325 Vib (Bot) 11 0.512176D+00 -0.290580 -0.669086 Vib (Bot) 12 0.421381D+00 -0.375325 -0.864217 Vib (Bot) 13 0.380937D+00 -0.419147 -0.965121 Vib (Bot) 14 0.353799D+00 -0.451243 -1.039026 Vib (Bot) 15 0.304042D+00 -0.517066 -1.190589 Vib (Bot) 16 0.276623D+00 -0.558112 -1.285101 Vib (V=0) 0.198011D+04 3.296689 7.590906 Vib (V=0) 1 0.579717D+01 0.763216 1.757370 Vib (V=0) 2 0.304737D+01 0.483926 1.114280 Vib (V=0) 3 0.279335D+01 0.446126 1.027243 Vib (V=0) 4 0.217266D+01 0.336991 0.775950 Vib (V=0) 5 0.169551D+01 0.229300 0.527982 Vib (V=0) 6 0.148275D+01 0.171069 0.393901 Vib (V=0) 7 0.138794D+01 0.142369 0.327817 Vib (V=0) 8 0.137591D+01 0.138589 0.319112 Vib (V=0) 9 0.131024D+01 0.117351 0.270210 Vib (V=0) 10 0.122199D+01 0.087067 0.200479 Vib (V=0) 11 0.121577D+01 0.084851 0.195376 Vib (V=0) 12 0.115388D+01 0.062162 0.143132 Vib (V=0) 13 0.112858D+01 0.052532 0.120960 Vib (V=0) 14 0.111251D+01 0.046306 0.106623 Vib (V=0) 15 0.108519D+01 0.035504 0.081751 Vib (V=0) 16 0.107142D+01 0.029959 0.068984 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.676435D+06 5.830226 13.424591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003218 0.000002572 -0.000011956 2 6 -0.000012957 0.000018354 -0.000000441 3 1 0.000000261 0.000004029 0.000006504 4 1 0.000015984 -0.000006725 0.000001522 5 6 0.000059317 -0.000084794 -0.000076899 6 6 -0.000029267 0.000018614 0.000009684 7 1 0.000000371 0.000003933 0.000007742 8 1 0.000002866 0.000004789 -0.000009440 9 6 0.000032731 -0.000013035 0.000010892 10 1 0.000000948 -0.000006902 -0.000013609 11 1 0.000003198 0.000000810 0.000012032 12 6 -0.000058184 0.000057158 0.000041387 13 1 -0.000007900 -0.000009701 0.000000040 14 1 0.000010912 -0.000004615 -0.000022703 15 6 -0.000000697 0.000013247 0.000011659 16 1 -0.000005308 0.000006398 0.000008778 17 1 -0.000006568 -0.000015740 -0.000005077 18 1 0.000010597 0.000000749 0.000003486 19 8 -0.000049999 0.000031866 0.000078848 20 1 0.000008451 0.000013554 -0.000027330 21 8 0.000028328 -0.000067481 -0.000008037 22 8 0.000000132 0.000032920 -0.000017081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084794 RMS 0.000027108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079337 RMS 0.000012541 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 --- 0.00191 0.00225 0.00276 0.00287 0.00355 Eigenvalues --- 0.00424 0.00471 0.03315 0.03722 0.03818 Eigenvalues --- 0.03922 0.04312 0.04441 0.04500 0.04568 Eigenvalues --- 0.04585 0.04621 0.06065 0.06703 0.06915 Eigenvalues --- 0.07342 0.07718 0.09341 0.10255 0.12149 Eigenvalues --- 0.12206 0.12534 0.12968 0.13065 0.13771 Eigenvalues --- 0.14282 0.14991 0.16290 0.18204 0.19098 Eigenvalues --- 0.20483 0.22589 0.23096 0.25973 0.27769 Eigenvalues --- 0.28397 0.29362 0.30561 0.32252 0.32845 Eigenvalues --- 0.33477 0.33554 0.33564 0.34003 0.34109 Eigenvalues --- 0.34208 0.34219 0.34385 0.34546 0.34834 Eigenvalues --- 0.34949 0.35950 0.36970 0.53984 0.54223 Angle between quadratic step and forces= 76.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055969 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06491 -0.00001 0.00000 -0.00004 -0.00004 2.06486 R2 2.06030 -0.00001 0.00000 -0.00001 -0.00001 2.06029 R3 2.05920 -0.00002 0.00000 -0.00006 -0.00006 2.05914 R4 2.88378 -0.00002 0.00000 -0.00006 -0.00006 2.88372 R5 2.90337 -0.00001 0.00000 -0.00014 -0.00014 2.90323 R6 2.87626 -0.00002 0.00000 -0.00009 -0.00009 2.87617 R7 2.70195 0.00008 0.00000 0.00032 0.00032 2.70227 R8 2.06288 -0.00001 0.00000 -0.00002 -0.00002 2.06286 R9 2.06932 -0.00001 0.00000 -0.00001 -0.00001 2.06930 R10 2.87831 -0.00001 0.00000 -0.00003 -0.00003 2.87828 R11 2.06420 -0.00001 0.00000 -0.00003 -0.00003 2.06417 R12 2.06212 -0.00001 0.00000 -0.00003 -0.00003 2.06209 R13 2.86203 -0.00003 0.00000 -0.00013 -0.00013 2.86190 R14 2.05838 -0.00001 0.00000 -0.00004 -0.00004 2.05834 R15 2.05841 -0.00002 0.00000 -0.00006 -0.00006 2.05835 R16 2.73613 0.00005 0.00000 0.00027 0.00027 2.73640 R17 2.06016 -0.00001 0.00000 -0.00003 -0.00003 2.06013 R18 2.05746 -0.00002 0.00000 -0.00005 -0.00005 2.05740 R19 2.05861 -0.00001 0.00000 -0.00003 -0.00003 2.05858 R20 1.81122 -0.00003 0.00000 -0.00005 -0.00005 1.81117 R21 2.46095 -0.00004 0.00000 -0.00009 -0.00009 2.46086 A1 1.87976 0.00000 0.00000 -0.00002 -0.00002 1.87975 A2 1.89410 0.00000 0.00000 -0.00005 -0.00005 1.89405 A3 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93337 A4 1.89644 0.00000 0.00000 0.00002 0.00002 1.89646 A5 1.93684 0.00000 0.00000 0.00002 0.00002 1.93686 A6 1.92206 0.00001 0.00000 0.00003 0.00003 1.92209 A7 1.90980 0.00000 0.00000 0.00006 0.00006 1.90986 A8 1.92575 0.00000 0.00000 0.00001 0.00001 1.92576 A9 1.91389 -0.00001 0.00000 -0.00015 -0.00015 1.91374 A10 1.95611 0.00001 0.00000 0.00018 0.00018 1.95629 A11 1.91810 0.00000 0.00000 0.00001 0.00001 1.91811 A12 1.83902 0.00000 0.00000 -0.00012 -0.00012 1.83890 A13 1.90110 -0.00001 0.00000 -0.00004 -0.00004 1.90106 A14 1.88407 0.00000 0.00000 0.00003 0.00003 1.88410 A15 1.99591 0.00002 0.00000 0.00018 0.00018 1.99609 A16 1.84923 0.00000 0.00000 -0.00010 -0.00010 1.84913 A17 1.92194 -0.00001 0.00000 -0.00005 -0.00005 1.92189 A18 1.90557 -0.00001 0.00000 -0.00005 -0.00005 1.90552 A19 1.90818 0.00000 0.00000 0.00002 0.00002 1.90820 A20 1.93219 0.00000 0.00000 0.00001 0.00001 1.93220 A21 1.98736 0.00001 0.00000 0.00010 0.00010 1.98746 A22 1.86378 0.00000 0.00000 -0.00012 -0.00012 1.86366 A23 1.87311 0.00000 0.00000 0.00010 0.00010 1.87321 A24 1.89435 -0.00001 0.00000 -0.00012 -0.00012 1.89422 A25 1.94107 0.00000 0.00000 0.00001 0.00001 1.94107 A26 1.96370 0.00001 0.00000 0.00022 0.00022 1.96392 A27 1.94358 0.00000 0.00000 -0.00005 -0.00005 1.94353 A28 1.92073 0.00000 0.00000 0.00006 0.00006 1.92078 A29 1.81956 0.00000 0.00000 -0.00009 -0.00009 1.81947 A30 1.86859 -0.00001 0.00000 -0.00018 -0.00018 1.86841 A31 1.92966 0.00000 0.00000 -0.00003 -0.00003 1.92963 A32 1.93494 0.00001 0.00000 0.00014 0.00014 1.93508 A33 1.91985 0.00000 0.00000 -0.00008 -0.00008 1.91977 A34 1.89793 0.00000 0.00000 -0.00001 -0.00001 1.89792 A35 1.89728 0.00000 0.00000 -0.00002 -0.00002 1.89727 A36 1.88310 0.00000 0.00000 0.00000 0.00000 1.88310 A37 1.89388 0.00000 0.00000 -0.00008 -0.00008 1.89380 A38 1.96019 0.00001 0.00000 -0.00001 -0.00001 1.96018 D1 0.99030 0.00000 0.00000 0.00011 0.00011 0.99042 D2 -3.13285 0.00000 0.00000 0.00038 0.00038 -3.13247 D3 -1.11475 0.00000 0.00000 0.00016 0.00016 -1.11460 D4 -1.09684 0.00000 0.00000 0.00013 0.00013 -1.09671 D5 1.06319 0.00001 0.00000 0.00040 0.00040 1.06359 D6 3.08129 0.00000 0.00000 0.00017 0.00017 3.08146 D7 3.08574 0.00000 0.00000 0.00007 0.00007 3.08581 D8 -1.03741 0.00000 0.00000 0.00034 0.00034 -1.03708 D9 0.98068 0.00000 0.00000 0.00011 0.00011 0.98080 D10 0.98279 0.00000 0.00000 -0.00035 -0.00035 0.98244 D11 -1.01759 0.00000 0.00000 -0.00023 -0.00023 -1.01782 D12 3.14120 0.00000 0.00000 -0.00030 -0.00030 3.14089 D13 -1.15927 0.00000 0.00000 -0.00052 -0.00052 -1.15979 D14 3.12354 0.00000 0.00000 -0.00040 -0.00040 3.12314 D15 0.99914 0.00000 0.00000 -0.00048 -0.00048 0.99866 D16 3.08527 -0.00001 0.00000 -0.00049 -0.00049 3.08479 D17 1.08490 0.00000 0.00000 -0.00037 -0.00037 1.08453 D18 -1.03950 0.00000 0.00000 -0.00045 -0.00045 -1.03995 D19 -1.16990 0.00000 0.00000 0.00062 0.00062 -1.16929 D20 3.00701 0.00000 0.00000 0.00056 0.00056 3.00757 D21 0.92569 0.00000 0.00000 0.00053 0.00053 0.92622 D22 0.96309 0.00000 0.00000 0.00082 0.00082 0.96391 D23 -1.14318 0.00000 0.00000 0.00077 0.00077 -1.14241 D24 3.05869 0.00000 0.00000 0.00073 0.00073 3.05942 D25 3.04873 0.00001 0.00000 0.00085 0.00085 3.04958 D26 0.94246 0.00001 0.00000 0.00080 0.00080 0.94326 D27 -1.13886 0.00000 0.00000 0.00076 0.00076 -1.13810 D28 0.90217 0.00001 0.00000 0.00243 0.00243 0.90460 D29 -1.19784 0.00001 0.00000 0.00245 0.00245 -1.19540 D30 2.97467 0.00000 0.00000 0.00230 0.00230 2.97697 D31 0.85837 0.00000 0.00000 0.00025 0.00025 0.85862 D32 -1.19020 0.00000 0.00000 0.00037 0.00037 -1.18983 D33 2.95304 0.00001 0.00000 0.00045 0.00045 2.95349 D34 3.00555 0.00000 0.00000 0.00029 0.00029 3.00584 D35 0.95698 0.00000 0.00000 0.00042 0.00042 0.95740 D36 -1.18297 0.00001 0.00000 0.00050 0.00050 -1.18247 D37 -1.25420 -0.00001 0.00000 0.00013 0.00013 -1.25407 D38 2.98042 0.00000 0.00000 0.00025 0.00025 2.98067 D39 0.84047 0.00000 0.00000 0.00033 0.00033 0.84080 D40 -3.10242 0.00000 0.00000 0.00063 0.00063 -3.10179 D41 -0.93849 0.00001 0.00000 0.00088 0.00088 -0.93761 D42 1.15950 0.00000 0.00000 0.00076 0.00076 1.16027 D43 -0.98809 0.00000 0.00000 0.00078 0.00078 -0.98731 D44 1.17584 0.00001 0.00000 0.00103 0.00103 1.17687 D45 -3.00935 0.00000 0.00000 0.00092 0.00092 -3.00843 D46 1.02019 0.00000 0.00000 0.00064 0.00064 1.02083 D47 -3.09906 0.00000 0.00000 0.00088 0.00088 -3.09818 D48 -1.00106 0.00000 0.00000 0.00077 0.00077 -1.00029 D49 -1.60288 0.00000 0.00000 0.00044 0.00044 -1.60244 D50 2.58564 0.00000 0.00000 0.00051 0.00051 2.58615 D51 0.55035 0.00001 0.00000 0.00056 0.00056 0.55091 Item Value Threshold Converged? 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Drucker Job cpu time: 7 days 9 hours 48 minutes 50.7 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 16:24:23 2018.