Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254795/Gau-11450.inp" -scrdir="/scratch/8254795/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 11455. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p019.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.32012 0.16216 2.05062 6 -1.20912 -0.73658 1.43685 1 -0.29335 -1.25721 1.73481 1 -2.05707 -1.40042 1.63624 6 -1.15322 -0.38921 -0.04889 6 -0.1269 0.70505 -0.40038 1 -0.52727 1.65441 -0.02677 1 -0.05408 0.79167 -1.49174 6 1.28442 0.57531 0.18768 1 1.23626 0.47999 1.2806 6 2.16081 1.76901 -0.18795 1 1.75621 2.68843 0.25136 1 2.20217 1.89031 -1.2765 1 3.17839 1.628 0.18597 6 -1.07093 -1.62768 -0.93693 1 -0.11223 -2.12946 -0.78528 1 -1.14808 -1.35213 -1.9941 1 -1.8815 -2.3252 -0.69957 8 -2.50394 0.16826 -0.43259 8 -2.84296 1.24993 0.24085 8 1.82148 -0.65301 -0.33847 8 3.11789 -0.87128 0.29961 1 2.97059 -1.7571 0.67695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.094 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5268 estimate D2E/DX2 ! ! R5 R(5,6) 1.5409 estimate D2E/DX2 ! ! R6 R(5,15) 1.5262 estimate D2E/DX2 ! ! R7 R(5,19) 1.5108 estimate D2E/DX2 ! ! R8 R(6,7) 1.096 estimate D2E/DX2 ! ! R9 R(6,8) 1.0972 estimate D2E/DX2 ! ! R10 R(6,9) 1.5344 estimate D2E/DX2 ! ! R11 R(9,10) 1.0981 estimate D2E/DX2 ! ! R12 R(9,11) 1.5278 estimate D2E/DX2 ! ! R13 R(9,21) 1.4402 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.0961 estimate D2E/DX2 ! ! R16 R(11,14) 1.0932 estimate D2E/DX2 ! ! R17 R(15,16) 1.0927 estimate D2E/DX2 ! ! R18 R(15,17) 1.0952 estimate D2E/DX2 ! ! R19 R(15,18) 1.0954 estimate D2E/DX2 ! ! R20 R(19,20) 1.3185 estimate D2E/DX2 ! ! R21 R(21,22) 1.4613 estimate D2E/DX2 ! ! R22 R(22,23) 0.974 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8367 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4969 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2695 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0509 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.0244 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0849 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.075 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.5549 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.3589 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.0567 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.9927 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.5285 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.102 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.0967 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.7198 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.1541 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.1766 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0769 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.3914 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.5505 estimate D2E/DX2 ! ! A21 A(6,9,21) 105.968 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.7358 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.8144 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.2635 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.1829 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.6279 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.4304 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6063 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.3375 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.5924 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.8284 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.714 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.5333 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.1383 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.0723 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.4968 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.7584 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.3798 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.8365 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 50.9656 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.0422 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -66.1528 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -69.7406 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.2516 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 173.141 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 171.2852 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.7225 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.1669 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -72.1158 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 172.2209 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 47.287 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 156.6199 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 40.9567 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -83.9772 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 45.7883 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -69.8749 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 165.1911 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -67.1384 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.5108 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.2577 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 64.8629 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.4879 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.7411 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.3779 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.0271 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.226 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 59.7576 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -62.5319 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 178.0457 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -54.6594 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -176.9452 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 61.8185 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 65.2294 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -57.0564 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -178.2927 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -179.6031 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 58.1111 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -63.1252 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 63.9403 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -56.1654 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -176.4147 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -58.7217 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -178.8274 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 60.9233 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -177.9558 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 61.9385 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -58.3108 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -174.8151 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -56.6108 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 63.7637 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 124.0646 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.320120 0.162161 2.050624 2 6 0 -1.209117 -0.736584 1.436849 3 1 0 -0.293352 -1.257205 1.734810 4 1 0 -2.057069 -1.400415 1.636243 5 6 0 -1.153215 -0.389214 -0.048887 6 6 0 -0.126899 0.705054 -0.400384 7 1 0 -0.527272 1.654414 -0.026770 8 1 0 -0.054081 0.791668 -1.491743 9 6 0 1.284416 0.575309 0.187680 10 1 0 1.236255 0.479987 1.280605 11 6 0 2.160809 1.769011 -0.187950 12 1 0 1.756205 2.688434 0.251358 13 1 0 2.202172 1.890310 -1.276502 14 1 0 3.178389 1.628003 0.185972 15 6 0 -1.070934 -1.627683 -0.936932 16 1 0 -0.112233 -2.129462 -0.785282 17 1 0 -1.148077 -1.352134 -1.994098 18 1 0 -1.881496 -2.325197 -0.699571 19 8 0 -2.503941 0.168258 -0.432587 20 8 0 -2.842961 1.249926 0.240846 21 8 0 1.821478 -0.653007 -0.338474 22 8 0 3.117890 -0.871280 0.299607 23 1 0 2.970593 -1.757102 0.676952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093976 0.000000 3 H 1.780054 1.094739 0.000000 4 H 1.776640 1.095195 1.772265 0.000000 5 C 2.177112 1.526828 2.162024 2.163133 0.000000 6 C 2.779559 2.573896 2.904689 3.508049 1.540875 7 H 2.677871 2.885128 3.411071 3.799720 2.137454 8 H 3.814118 3.499473 3.829592 4.312944 2.164350 9 C 3.228755 3.082076 2.870727 4.143349 2.632169 10 H 2.688679 2.735745 2.358778 3.808986 2.869255 11 C 4.439600 4.502708 4.344870 5.582422 3.957275 12 H 4.368431 4.682870 4.687151 5.760004 4.245797 13 H 5.144201 5.089179 5.020208 6.119975 4.238147 14 H 5.085489 5.138694 4.772453 6.219696 4.784048 15 C 3.491579 2.539289 2.807150 2.765021 1.526172 16 H 3.840949 2.842733 2.672920 3.190248 2.157402 17 H 4.322322 3.486262 3.826790 3.742723 2.170504 18 H 3.750422 2.745920 3.096614 2.518348 2.168366 19 O 2.750965 2.447468 3.408263 2.634480 1.510782 20 O 2.603377 2.836563 3.875325 3.096622 2.371912 21 O 4.030127 3.513298 3.022593 4.416022 3.000374 22 O 4.881597 4.475986 3.720930 5.370920 4.312328 23 H 4.897016 4.369082 3.467318 5.130775 4.404969 6 7 8 9 10 6 C 0.000000 7 H 1.095979 0.000000 8 H 1.097210 1.764762 0.000000 9 C 1.534426 2.119592 2.158436 0.000000 10 H 2.175906 2.489686 3.073764 1.098131 0.000000 11 C 2.531944 2.695346 2.749693 1.527772 2.161721 12 H 2.811520 2.522067 3.148533 2.166088 2.491372 13 H 2.756263 3.011203 2.518734 2.171482 3.075842 14 H 3.481462 3.711857 3.736716 2.166864 2.507598 15 C 2.573081 3.449076 2.682362 3.415494 3.831823 16 H 2.860567 3.881406 3.005906 3.195789 3.591035 17 H 2.795488 3.646246 2.458673 3.793707 4.445828 18 H 3.514334 4.257216 3.698896 4.384421 4.637944 19 O 2.437112 2.506106 2.740851 3.860320 4.125684 20 O 2.843423 2.365934 3.315074 4.182484 4.279475 21 O 2.375781 3.307261 2.633408 1.440151 2.060965 22 O 3.674707 4.446668 4.004464 2.338113 2.515717 23 H 4.100893 4.936469 4.510889 2.919370 2.894286 11 12 13 14 15 11 C 0.000000 12 H 1.096373 0.000000 13 H 1.096070 1.780518 0.000000 14 H 1.093238 1.775217 1.777817 0.000000 15 C 4.747912 5.294678 4.817137 5.469657 0.000000 16 H 4.552100 5.270465 4.664369 5.088229 1.092652 17 H 4.894123 5.459223 4.717261 5.687902 1.095207 18 H 5.776203 6.266868 5.897431 6.481853 1.095389 19 O 4.937828 4.996790 5.081846 5.899351 2.352292 20 O 5.048864 4.818894 5.307146 6.033457 3.578809 21 O 2.450301 3.393728 2.737387 2.705413 3.110336 22 O 2.850413 3.811572 3.308933 2.502596 4.432541 23 H 3.719849 4.628030 4.208333 3.426832 4.353770 16 17 18 19 20 16 H 0.000000 17 H 1.771566 0.000000 18 H 1.782120 1.777795 0.000000 19 O 3.335293 2.566764 2.583803 0.000000 20 O 4.464312 3.826006 3.819726 1.318504 0.000000 21 O 2.473620 3.471041 4.079047 4.403701 5.070873 22 O 3.632313 4.867317 5.301518 5.763830 6.327299 23 H 3.432287 4.925642 5.075462 5.908351 6.559712 21 22 23 21 O 0.000000 22 O 1.461326 0.000000 23 H 1.889598 0.974046 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.320120 0.162161 2.050624 2 6 0 -1.209117 -0.736584 1.436849 3 1 0 -0.293352 -1.257205 1.734810 4 1 0 -2.057069 -1.400415 1.636243 5 6 0 -1.153215 -0.389214 -0.048887 6 6 0 -0.126899 0.705054 -0.400384 7 1 0 -0.527272 1.654414 -0.026770 8 1 0 -0.054081 0.791668 -1.491743 9 6 0 1.284416 0.575309 0.187680 10 1 0 1.236255 0.479987 1.280605 11 6 0 2.160809 1.769011 -0.187950 12 1 0 1.756205 2.688434 0.251358 13 1 0 2.202172 1.890310 -1.276502 14 1 0 3.178389 1.628003 0.185972 15 6 0 -1.070934 -1.627683 -0.936932 16 1 0 -0.112233 -2.129462 -0.785282 17 1 0 -1.148077 -1.352134 -1.994098 18 1 0 -1.881496 -2.325197 -0.699571 19 8 0 -2.503941 0.168258 -0.432587 20 8 0 -2.842961 1.249926 0.240846 21 8 0 1.821478 -0.653007 -0.338474 22 8 0 3.117890 -0.871280 0.299607 23 1 0 2.970593 -1.757102 0.676952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1641720 0.7561371 0.6571984 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 594.2220404874 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 594.2065526741 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.183086624 A.U. after 20 cycles NFock= 20 Conv=0.26D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36590 -19.32237 -19.32132 -19.32015 -10.37127 Alpha occ. eigenvalues -- -10.35735 -10.30326 -10.29204 -10.28767 -10.28292 Alpha occ. eigenvalues -- -1.28743 -1.22761 -1.03067 -0.98850 -0.89279 Alpha occ. eigenvalues -- -0.85914 -0.80507 -0.79978 -0.70848 -0.66302 Alpha occ. eigenvalues -- -0.62570 -0.60719 -0.59583 -0.59107 -0.57425 Alpha occ. eigenvalues -- -0.54546 -0.52704 -0.51914 -0.50099 -0.49237 Alpha occ. eigenvalues -- -0.48931 -0.48014 -0.47035 -0.46368 -0.44055 Alpha occ. eigenvalues -- -0.43608 -0.42814 -0.40727 -0.36517 -0.36392 Alpha occ. eigenvalues -- -0.35904 Alpha virt. eigenvalues -- 0.02526 0.03541 0.03694 0.03887 0.05102 Alpha virt. eigenvalues -- 0.05302 0.05557 0.06130 0.06405 0.07396 Alpha virt. eigenvalues -- 0.07667 0.08013 0.08378 0.09232 0.09643 Alpha virt. eigenvalues -- 0.10888 0.11095 0.11582 0.11864 0.12274 Alpha virt. eigenvalues -- 0.12580 0.12885 0.13288 0.13654 0.14120 Alpha virt. eigenvalues -- 0.14514 0.14871 0.15109 0.15708 0.15856 Alpha virt. eigenvalues -- 0.16419 0.16963 0.17275 0.17737 0.18125 Alpha virt. eigenvalues -- 0.18430 0.18757 0.19865 0.20526 0.20893 Alpha virt. eigenvalues -- 0.21226 0.21573 0.21946 0.22391 0.22972 Alpha virt. eigenvalues -- 0.23304 0.23557 0.24123 0.24509 0.25029 Alpha virt. eigenvalues -- 0.25499 0.26291 0.26669 0.27128 0.27539 Alpha virt. eigenvalues -- 0.27853 0.28404 0.28632 0.29087 0.29438 Alpha virt. eigenvalues -- 0.29559 0.29933 0.31115 0.31409 0.31571 Alpha virt. eigenvalues -- 0.32529 0.32706 0.33670 0.34064 0.34142 Alpha virt. eigenvalues -- 0.34689 0.34985 0.35361 0.35701 0.35937 Alpha virt. eigenvalues -- 0.36535 0.37146 0.37596 0.38298 0.38770 Alpha virt. eigenvalues -- 0.39426 0.39741 0.39978 0.40154 0.40522 Alpha virt. eigenvalues -- 0.41240 0.41379 0.41841 0.42185 0.42554 Alpha virt. eigenvalues -- 0.43116 0.43331 0.43396 0.44088 0.44434 Alpha virt. eigenvalues -- 0.44948 0.45301 0.45595 0.46135 0.46542 Alpha virt. eigenvalues -- 0.47185 0.47832 0.48297 0.48489 0.49012 Alpha virt. eigenvalues -- 0.49822 0.50306 0.50559 0.51023 0.51719 Alpha virt. eigenvalues -- 0.51796 0.52267 0.53005 0.53312 0.53706 Alpha virt. eigenvalues -- 0.53923 0.54789 0.55147 0.55680 0.56287 Alpha virt. eigenvalues -- 0.57071 0.57270 0.57759 0.58276 0.58458 Alpha virt. eigenvalues -- 0.59090 0.59704 0.60887 0.61449 0.61834 Alpha virt. eigenvalues -- 0.62038 0.63187 0.63720 0.64003 0.64711 Alpha virt. eigenvalues -- 0.64966 0.65870 0.66630 0.67658 0.68044 Alpha virt. eigenvalues -- 0.68864 0.69622 0.70729 0.70941 0.71243 Alpha virt. eigenvalues -- 0.72018 0.72493 0.73124 0.73656 0.73944 Alpha virt. eigenvalues -- 0.74498 0.75370 0.75895 0.76624 0.77251 Alpha virt. eigenvalues -- 0.77564 0.78439 0.79069 0.79583 0.79983 Alpha virt. eigenvalues -- 0.80389 0.81289 0.81652 0.82035 0.82685 Alpha virt. eigenvalues -- 0.83214 0.84235 0.84371 0.84942 0.86245 Alpha virt. eigenvalues -- 0.86722 0.86877 0.87048 0.87536 0.88569 Alpha virt. eigenvalues -- 0.89068 0.89676 0.90098 0.90780 0.91044 Alpha virt. eigenvalues -- 0.91793 0.92704 0.92814 0.93061 0.93822 Alpha virt. eigenvalues -- 0.94172 0.94673 0.95345 0.96042 0.96654 Alpha virt. eigenvalues -- 0.97226 0.97459 0.97866 0.98329 0.98946 Alpha virt. eigenvalues -- 0.99529 1.00259 1.00880 1.01086 1.01548 Alpha virt. eigenvalues -- 1.02714 1.02800 1.03153 1.03469 1.04017 Alpha virt. eigenvalues -- 1.05288 1.05534 1.06337 1.06483 1.06887 Alpha virt. eigenvalues -- 1.07535 1.08740 1.09576 1.10218 1.10851 Alpha virt. eigenvalues -- 1.10979 1.12042 1.12402 1.12858 1.13164 Alpha virt. eigenvalues -- 1.14397 1.14510 1.15109 1.16846 1.17134 Alpha virt. eigenvalues -- 1.17975 1.18919 1.19260 1.19950 1.20542 Alpha virt. eigenvalues -- 1.20634 1.21983 1.22503 1.23002 1.23492 Alpha virt. eigenvalues -- 1.24154 1.24947 1.25578 1.26920 1.27522 Alpha virt. eigenvalues -- 1.28712 1.28768 1.30078 1.30672 1.31167 Alpha virt. eigenvalues -- 1.31501 1.32513 1.33735 1.34185 1.35037 Alpha virt. eigenvalues -- 1.35185 1.36213 1.36448 1.37478 1.38121 Alpha virt. eigenvalues -- 1.38445 1.39951 1.40509 1.41144 1.41269 Alpha virt. eigenvalues -- 1.42068 1.42535 1.43538 1.44103 1.45041 Alpha virt. eigenvalues -- 1.45283 1.45906 1.47544 1.47694 1.48038 Alpha virt. eigenvalues -- 1.48696 1.49119 1.49928 1.50420 1.51745 Alpha virt. eigenvalues -- 1.52064 1.53000 1.53696 1.54206 1.54671 Alpha virt. eigenvalues -- 1.56418 1.56635 1.57357 1.57731 1.58689 Alpha virt. eigenvalues -- 1.58916 1.59554 1.60467 1.61292 1.62111 Alpha virt. eigenvalues -- 1.62733 1.62796 1.63707 1.63991 1.64288 Alpha virt. eigenvalues -- 1.64957 1.65488 1.66850 1.67067 1.67300 Alpha virt. eigenvalues -- 1.68147 1.68412 1.69593 1.70433 1.70787 Alpha virt. eigenvalues -- 1.71699 1.72448 1.72734 1.73975 1.74096 Alpha virt. eigenvalues -- 1.75836 1.75986 1.77212 1.77787 1.78175 Alpha virt. eigenvalues -- 1.78536 1.79270 1.79696 1.80155 1.81055 Alpha virt. eigenvalues -- 1.81449 1.82090 1.84466 1.84800 1.85397 Alpha virt. eigenvalues -- 1.87245 1.87798 1.88259 1.89338 1.90401 Alpha virt. eigenvalues -- 1.90434 1.90810 1.91686 1.92858 1.93493 Alpha virt. eigenvalues -- 1.94136 1.95480 1.96256 1.98308 1.98482 Alpha virt. eigenvalues -- 1.99768 1.99945 2.01133 2.02148 2.02590 Alpha virt. eigenvalues -- 2.03314 2.04710 2.05090 2.05413 2.06092 Alpha virt. eigenvalues -- 2.06907 2.08413 2.09533 2.09848 2.10532 Alpha virt. eigenvalues -- 2.11499 2.12099 2.13328 2.14596 2.15711 Alpha virt. eigenvalues -- 2.16260 2.16823 2.17206 2.18502 2.18949 Alpha virt. eigenvalues -- 2.19953 2.20433 2.20885 2.22232 2.23059 Alpha virt. eigenvalues -- 2.24287 2.25435 2.27182 2.27518 2.28013 Alpha virt. eigenvalues -- 2.29382 2.29822 2.30514 2.31952 2.32530 Alpha virt. eigenvalues -- 2.33540 2.35376 2.36331 2.36532 2.37198 Alpha virt. eigenvalues -- 2.38339 2.38703 2.40588 2.41138 2.42521 Alpha virt. eigenvalues -- 2.43634 2.45080 2.46035 2.48636 2.49056 Alpha virt. eigenvalues -- 2.51244 2.52398 2.53345 2.55634 2.56641 Alpha virt. eigenvalues -- 2.57075 2.59291 2.59883 2.61527 2.62338 Alpha virt. eigenvalues -- 2.63451 2.65248 2.66188 2.67732 2.68012 Alpha virt. eigenvalues -- 2.70498 2.71875 2.71998 2.73310 2.77154 Alpha virt. eigenvalues -- 2.78266 2.80448 2.81359 2.82322 2.85321 Alpha virt. eigenvalues -- 2.87287 2.88311 2.89676 2.90751 2.93382 Alpha virt. eigenvalues -- 2.95510 2.97662 2.98045 3.01024 3.03098 Alpha virt. eigenvalues -- 3.04916 3.06656 3.08691 3.10981 3.12654 Alpha virt. eigenvalues -- 3.15549 3.17038 3.19339 3.22900 3.23377 Alpha virt. eigenvalues -- 3.24781 3.25068 3.28615 3.30178 3.31521 Alpha virt. eigenvalues -- 3.32389 3.33027 3.33776 3.35030 3.36258 Alpha virt. eigenvalues -- 3.37555 3.39247 3.41726 3.42220 3.42970 Alpha virt. eigenvalues -- 3.45236 3.46204 3.47064 3.48264 3.49537 Alpha virt. eigenvalues -- 3.50778 3.51162 3.52035 3.52918 3.53507 Alpha virt. eigenvalues -- 3.54950 3.56633 3.56980 3.57473 3.58467 Alpha virt. eigenvalues -- 3.60264 3.60978 3.62037 3.62742 3.64302 Alpha virt. eigenvalues -- 3.64640 3.66225 3.67285 3.68177 3.68874 Alpha virt. eigenvalues -- 3.70059 3.71050 3.71794 3.72308 3.73677 Alpha virt. eigenvalues -- 3.75171 3.76455 3.77826 3.77927 3.78815 Alpha virt. eigenvalues -- 3.79058 3.80610 3.81674 3.82440 3.83371 Alpha virt. eigenvalues -- 3.85468 3.86760 3.87989 3.88190 3.90502 Alpha virt. eigenvalues -- 3.91707 3.92684 3.93754 3.94776 3.95153 Alpha virt. eigenvalues -- 3.97341 3.98505 3.99161 4.01088 4.01200 Alpha virt. eigenvalues -- 4.03685 4.04377 4.05693 4.06018 4.06851 Alpha virt. eigenvalues -- 4.07561 4.08547 4.09596 4.11128 4.11981 Alpha virt. eigenvalues -- 4.12550 4.14467 4.15126 4.15701 4.17366 Alpha virt. eigenvalues -- 4.17901 4.18733 4.20161 4.21644 4.22706 Alpha virt. eigenvalues -- 4.23918 4.25839 4.25909 4.28724 4.30320 Alpha virt. eigenvalues -- 4.30763 4.32728 4.34995 4.35757 4.37108 Alpha virt. eigenvalues -- 4.39226 4.40225 4.42236 4.43436 4.46741 Alpha virt. eigenvalues -- 4.46999 4.47598 4.48574 4.49045 4.50549 Alpha virt. eigenvalues -- 4.52339 4.54038 4.54460 4.55718 4.56436 Alpha virt. eigenvalues -- 4.58083 4.58735 4.59782 4.61257 4.62785 Alpha virt. eigenvalues -- 4.63225 4.63562 4.65516 4.66483 4.67937 Alpha virt. eigenvalues -- 4.68486 4.70724 4.70997 4.72379 4.75291 Alpha virt. eigenvalues -- 4.75918 4.76906 4.79357 4.80048 4.82820 Alpha virt. eigenvalues -- 4.83586 4.84982 4.86220 4.87871 4.89727 Alpha virt. eigenvalues -- 4.90004 4.91546 4.92951 4.94459 4.97469 Alpha virt. eigenvalues -- 4.97807 5.00226 5.01546 5.02813 5.03520 Alpha virt. eigenvalues -- 5.04202 5.05841 5.07889 5.09901 5.10134 Alpha virt. eigenvalues -- 5.11351 5.12120 5.13455 5.16041 5.16525 Alpha virt. eigenvalues -- 5.16943 5.18952 5.19671 5.21225 5.24304 Alpha virt. eigenvalues -- 5.24498 5.25804 5.26769 5.27157 5.28743 Alpha virt. eigenvalues -- 5.30926 5.31222 5.31986 5.33999 5.37207 Alpha virt. eigenvalues -- 5.39011 5.40268 5.42838 5.44777 5.46513 Alpha virt. eigenvalues -- 5.48635 5.49227 5.50937 5.53611 5.54601 Alpha virt. eigenvalues -- 5.58047 5.58506 5.60664 5.62971 5.63748 Alpha virt. eigenvalues -- 5.67815 5.73771 5.77529 5.78401 5.81405 Alpha virt. eigenvalues -- 5.81705 5.86065 5.87078 5.87240 5.91623 Alpha virt. eigenvalues -- 5.93766 5.94057 5.96156 5.96690 5.99104 Alpha virt. eigenvalues -- 6.01851 6.03641 6.05012 6.07623 6.09104 Alpha virt. eigenvalues -- 6.13555 6.15307 6.25180 6.27557 6.29345 Alpha virt. eigenvalues -- 6.32137 6.34498 6.35461 6.37738 6.42740 Alpha virt. eigenvalues -- 6.47780 6.49678 6.52908 6.56588 6.57443 Alpha virt. eigenvalues -- 6.59315 6.59361 6.62567 6.64347 6.66107 Alpha virt. eigenvalues -- 6.66748 6.68465 6.72236 6.72517 6.73760 Alpha virt. eigenvalues -- 6.74348 6.80461 6.81352 6.83011 6.85134 Alpha virt. eigenvalues -- 6.86810 6.90109 6.91369 6.93350 6.93953 Alpha virt. eigenvalues -- 6.98472 7.03386 7.04889 7.07740 7.12110 Alpha virt. eigenvalues -- 7.15964 7.17858 7.19596 7.22855 7.24874 Alpha virt. eigenvalues -- 7.32609 7.33879 7.39286 7.48514 7.48719 Alpha virt. eigenvalues -- 7.53974 7.69347 7.81360 7.84759 7.97605 Alpha virt. eigenvalues -- 8.12070 8.33879 8.37697 13.52737 14.85962 Alpha virt. eigenvalues -- 15.41645 15.64973 17.43522 17.49710 17.81117 Alpha virt. eigenvalues -- 17.93149 18.45659 19.66222 Beta occ. eigenvalues -- -19.35694 -19.32237 -19.32015 -19.30446 -10.37161 Beta occ. eigenvalues -- -10.35737 -10.30308 -10.29187 -10.28768 -10.28291 Beta occ. eigenvalues -- -1.25833 -1.22761 -1.03045 -0.96627 -0.88100 Beta occ. eigenvalues -- -0.85005 -0.80377 -0.79915 -0.70613 -0.65670 Beta occ. eigenvalues -- -0.62533 -0.60023 -0.59203 -0.56970 -0.56498 Beta occ. eigenvalues -- -0.52565 -0.51708 -0.50614 -0.50051 -0.49072 Beta occ. eigenvalues -- -0.48244 -0.47331 -0.46923 -0.46068 -0.43629 Beta occ. eigenvalues -- -0.42735 -0.42461 -0.40557 -0.36019 -0.34511 Beta virt. eigenvalues -- -0.03160 0.02529 0.03548 0.03692 0.03912 Beta virt. eigenvalues -- 0.05108 0.05307 0.05577 0.06170 0.06440 Beta virt. eigenvalues -- 0.07399 0.07708 0.08049 0.08383 0.09277 Beta virt. eigenvalues -- 0.09679 0.10894 0.11107 0.11605 0.11875 Beta virt. eigenvalues -- 0.12302 0.12615 0.13101 0.13310 0.13683 Beta virt. eigenvalues -- 0.14167 0.14537 0.14957 0.15159 0.15739 Beta virt. eigenvalues -- 0.15954 0.16557 0.16993 0.17319 0.17772 Beta virt. eigenvalues -- 0.18143 0.18439 0.18796 0.19936 0.20637 Beta virt. eigenvalues -- 0.20991 0.21259 0.21691 0.22401 0.22630 Beta virt. eigenvalues -- 0.23015 0.23492 0.23577 0.24141 0.24513 Beta virt. eigenvalues -- 0.25134 0.25725 0.26405 0.26805 0.27229 Beta virt. eigenvalues -- 0.27561 0.27997 0.28465 0.28654 0.29185 Beta virt. eigenvalues -- 0.29587 0.29661 0.30003 0.31193 0.31527 Beta virt. eigenvalues -- 0.31665 0.32577 0.32737 0.33684 0.34103 Beta virt. eigenvalues -- 0.34150 0.34731 0.35005 0.35398 0.35698 Beta virt. eigenvalues -- 0.35940 0.36547 0.37161 0.37624 0.38345 Beta virt. eigenvalues -- 0.38768 0.39435 0.39778 0.40007 0.40162 Beta virt. eigenvalues -- 0.40539 0.41246 0.41384 0.41865 0.42211 Beta virt. eigenvalues -- 0.42544 0.43147 0.43368 0.43405 0.44100 Beta virt. eigenvalues -- 0.44508 0.44982 0.45337 0.45620 0.46140 Beta virt. eigenvalues -- 0.46573 0.47235 0.47857 0.48298 0.48492 Beta virt. eigenvalues -- 0.49025 0.49846 0.50329 0.50585 0.51022 Beta virt. eigenvalues -- 0.51731 0.51838 0.52289 0.53003 0.53330 Beta virt. eigenvalues -- 0.53747 0.53923 0.54802 0.55216 0.55693 Beta virt. eigenvalues -- 0.56305 0.57083 0.57305 0.57784 0.58292 Beta virt. eigenvalues -- 0.58467 0.59196 0.59755 0.60921 0.61454 Beta virt. eigenvalues -- 0.61882 0.62049 0.63267 0.63766 0.64032 Beta virt. eigenvalues -- 0.64743 0.64999 0.65955 0.66652 0.67745 Beta virt. eigenvalues -- 0.68130 0.68939 0.69630 0.70785 0.71034 Beta virt. eigenvalues -- 0.71307 0.72057 0.72615 0.73159 0.73696 Beta virt. eigenvalues -- 0.73959 0.74544 0.75414 0.75980 0.76732 Beta virt. eigenvalues -- 0.77383 0.77699 0.78493 0.79194 0.79630 Beta virt. eigenvalues -- 0.80019 0.80444 0.81327 0.81753 0.82151 Beta virt. eigenvalues -- 0.82707 0.83335 0.84341 0.84412 0.85002 Beta virt. eigenvalues -- 0.86283 0.86789 0.86945 0.87082 0.87615 Beta virt. eigenvalues -- 0.88596 0.89113 0.89779 0.90146 0.90858 Beta virt. eigenvalues -- 0.91119 0.91874 0.92734 0.92954 0.93130 Beta virt. eigenvalues -- 0.93964 0.94275 0.94687 0.95420 0.96074 Beta virt. eigenvalues -- 0.96686 0.97297 0.97560 0.97921 0.98386 Beta virt. eigenvalues -- 0.99060 0.99573 1.00316 1.00921 1.01150 Beta virt. eigenvalues -- 1.01624 1.02790 1.02980 1.03196 1.03554 Beta virt. eigenvalues -- 1.04077 1.05326 1.05566 1.06384 1.06621 Beta virt. eigenvalues -- 1.06916 1.07605 1.08788 1.09589 1.10272 Beta virt. eigenvalues -- 1.10880 1.11181 1.12071 1.12437 1.12865 Beta virt. eigenvalues -- 1.13201 1.14433 1.14560 1.15152 1.16880 Beta virt. eigenvalues -- 1.17203 1.17994 1.18923 1.19285 1.20049 Beta virt. eigenvalues -- 1.20609 1.20697 1.21991 1.22501 1.23031 Beta virt. eigenvalues -- 1.23547 1.24200 1.24984 1.25591 1.26998 Beta virt. eigenvalues -- 1.27584 1.28775 1.28822 1.30118 1.30736 Beta virt. eigenvalues -- 1.31188 1.31535 1.32564 1.33755 1.34186 Beta virt. eigenvalues -- 1.35057 1.35231 1.36274 1.36482 1.37645 Beta virt. eigenvalues -- 1.38178 1.38504 1.39976 1.40576 1.41229 Beta virt. eigenvalues -- 1.41409 1.42081 1.42563 1.43641 1.44153 Beta virt. eigenvalues -- 1.45353 1.45419 1.46044 1.47589 1.47804 Beta virt. eigenvalues -- 1.48243 1.48790 1.49211 1.49967 1.50544 Beta virt. eigenvalues -- 1.51833 1.52106 1.53059 1.53761 1.54279 Beta virt. eigenvalues -- 1.54718 1.56448 1.56671 1.57402 1.57807 Beta virt. eigenvalues -- 1.58708 1.58973 1.59600 1.60505 1.61340 Beta virt. eigenvalues -- 1.62126 1.62781 1.62836 1.63725 1.64178 Beta virt. eigenvalues -- 1.64334 1.64988 1.65596 1.66887 1.67176 Beta virt. eigenvalues -- 1.67317 1.68178 1.68461 1.69652 1.70500 Beta virt. eigenvalues -- 1.70830 1.71883 1.72520 1.72812 1.74024 Beta virt. eigenvalues -- 1.74140 1.75905 1.76017 1.77298 1.77872 Beta virt. eigenvalues -- 1.78224 1.78624 1.79350 1.79767 1.80249 Beta virt. eigenvalues -- 1.81119 1.81580 1.82134 1.84519 1.84904 Beta virt. eigenvalues -- 1.85433 1.87308 1.87874 1.88305 1.89438 Beta virt. eigenvalues -- 1.90427 1.90500 1.90859 1.91834 1.93077 Beta virt. eigenvalues -- 1.93574 1.94273 1.95510 1.96383 1.98396 Beta virt. eigenvalues -- 1.98635 1.99865 2.00037 2.01349 2.02331 Beta virt. eigenvalues -- 2.02717 2.03524 2.04860 2.05427 2.05604 Beta virt. eigenvalues -- 2.06268 2.06978 2.08527 2.09686 2.09993 Beta virt. eigenvalues -- 2.10737 2.11606 2.12483 2.13423 2.14656 Beta virt. eigenvalues -- 2.16049 2.16407 2.16979 2.17399 2.19056 Beta virt. eigenvalues -- 2.19460 2.20256 2.20908 2.21504 2.22704 Beta virt. eigenvalues -- 2.23275 2.24479 2.25614 2.27309 2.27747 Beta virt. eigenvalues -- 2.28504 2.29791 2.30124 2.30846 2.32183 Beta virt. eigenvalues -- 2.32803 2.33999 2.35434 2.36527 2.36629 Beta virt. eigenvalues -- 2.37467 2.38639 2.39076 2.40652 2.41413 Beta virt. eigenvalues -- 2.42675 2.43777 2.45252 2.46165 2.48719 Beta virt. eigenvalues -- 2.49372 2.51404 2.52538 2.53432 2.55907 Beta virt. eigenvalues -- 2.56858 2.57428 2.59461 2.60025 2.61881 Beta virt. eigenvalues -- 2.62895 2.63740 2.65336 2.66436 2.68016 Beta virt. eigenvalues -- 2.68198 2.70629 2.72025 2.72220 2.73586 Beta virt. eigenvalues -- 2.77321 2.78395 2.80749 2.81536 2.82621 Beta virt. eigenvalues -- 2.85622 2.87352 2.88360 2.89724 2.91199 Beta virt. eigenvalues -- 2.93536 2.95688 2.97780 2.98440 3.01124 Beta virt. eigenvalues -- 3.03222 3.05217 3.06963 3.08817 3.11121 Beta virt. eigenvalues -- 3.12753 3.15939 3.17255 3.19570 3.23013 Beta virt. eigenvalues -- 3.23861 3.24842 3.25359 3.28728 3.30926 Beta virt. eigenvalues -- 3.31617 3.32467 3.33269 3.34132 3.35195 Beta virt. eigenvalues -- 3.36415 3.37692 3.39277 3.41861 3.42336 Beta virt. eigenvalues -- 3.43119 3.45290 3.46288 3.47126 3.48425 Beta virt. eigenvalues -- 3.49617 3.50829 3.51286 3.52157 3.52955 Beta virt. eigenvalues -- 3.53607 3.55032 3.56667 3.57010 3.57525 Beta virt. eigenvalues -- 3.58515 3.60346 3.61032 3.62088 3.62805 Beta virt. eigenvalues -- 3.64448 3.64740 3.66278 3.67326 3.68210 Beta virt. eigenvalues -- 3.68926 3.70085 3.71064 3.71831 3.72332 Beta virt. eigenvalues -- 3.73732 3.75208 3.76543 3.77853 3.78016 Beta virt. eigenvalues -- 3.78871 3.79100 3.80639 3.81719 3.82470 Beta virt. eigenvalues -- 3.83421 3.85527 3.86797 3.88015 3.88226 Beta virt. eigenvalues -- 3.90555 3.91755 3.92741 3.93815 3.94813 Beta virt. eigenvalues -- 3.95211 3.97362 3.98594 3.99249 4.01118 Beta virt. eigenvalues -- 4.01320 4.03737 4.04453 4.05723 4.06059 Beta virt. eigenvalues -- 4.06939 4.07587 4.08653 4.09654 4.11191 Beta virt. eigenvalues -- 4.12025 4.12621 4.14563 4.15255 4.15745 Beta virt. eigenvalues -- 4.17408 4.18021 4.18788 4.20207 4.21675 Beta virt. eigenvalues -- 4.22797 4.23961 4.25907 4.25967 4.28841 Beta virt. eigenvalues -- 4.30457 4.30907 4.32843 4.35027 4.35809 Beta virt. eigenvalues -- 4.37342 4.39358 4.40245 4.42316 4.43526 Beta virt. eigenvalues -- 4.47116 4.47343 4.47676 4.48652 4.49167 Beta virt. eigenvalues -- 4.50632 4.52397 4.54147 4.54847 4.55745 Beta virt. eigenvalues -- 4.56581 4.58352 4.59233 4.61040 4.61290 Beta virt. eigenvalues -- 4.63152 4.63283 4.63783 4.65615 4.66528 Beta virt. eigenvalues -- 4.68031 4.68954 4.70822 4.71727 4.72988 Beta virt. eigenvalues -- 4.75383 4.76162 4.77218 4.79489 4.80270 Beta virt. eigenvalues -- 4.82999 4.83793 4.85105 4.86392 4.87977 Beta virt. eigenvalues -- 4.89907 4.90456 4.91608 4.93085 4.94480 Beta virt. eigenvalues -- 4.97663 4.97934 5.00387 5.01658 5.02856 Beta virt. eigenvalues -- 5.03593 5.04241 5.05868 5.07960 5.10172 Beta virt. eigenvalues -- 5.10217 5.11481 5.12151 5.13519 5.16060 Beta virt. eigenvalues -- 5.16650 5.17010 5.18990 5.19745 5.21301 Beta virt. eigenvalues -- 5.24338 5.24546 5.25851 5.26821 5.27275 Beta virt. eigenvalues -- 5.28765 5.31037 5.31245 5.32030 5.34025 Beta virt. eigenvalues -- 5.37246 5.39052 5.40291 5.42861 5.44807 Beta virt. eigenvalues -- 5.46575 5.48665 5.49271 5.51079 5.53653 Beta virt. eigenvalues -- 5.54679 5.58089 5.58566 5.60725 5.63033 Beta virt. eigenvalues -- 5.63864 5.67865 5.73846 5.78201 5.78497 Beta virt. eigenvalues -- 5.81724 5.81744 5.86331 5.87106 5.87470 Beta virt. eigenvalues -- 5.91670 5.93984 5.94217 5.96242 5.96997 Beta virt. eigenvalues -- 5.99399 6.01905 6.04388 6.06609 6.08329 Beta virt. eigenvalues -- 6.09907 6.13727 6.15451 6.26152 6.29991 Beta virt. eigenvalues -- 6.31061 6.33949 6.34986 6.36846 6.39819 Beta virt. eigenvalues -- 6.42824 6.47891 6.49886 6.54836 6.56718 Beta virt. eigenvalues -- 6.58266 6.59536 6.61293 6.63432 6.65008 Beta virt. eigenvalues -- 6.67389 6.67879 6.69478 6.72773 6.73638 Beta virt. eigenvalues -- 6.74259 6.74682 6.80665 6.83099 6.86619 Beta virt. eigenvalues -- 6.86915 6.89728 6.90898 6.92098 6.93577 Beta virt. eigenvalues -- 6.94319 7.02260 7.03791 7.07103 7.07769 Beta virt. eigenvalues -- 7.12205 7.19279 7.19537 7.20324 7.23918 Beta virt. eigenvalues -- 7.24964 7.33178 7.36229 7.40876 7.48719 Beta virt. eigenvalues -- 7.51294 7.54362 7.69354 7.82442 7.84851 Beta virt. eigenvalues -- 7.98815 8.12074 8.33889 8.38684 13.55579 Beta virt. eigenvalues -- 14.85966 15.42992 15.65009 17.43532 17.49710 Beta virt. eigenvalues -- 17.81123 17.93157 18.45685 19.66246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387655 0.386722 -0.024353 -0.034670 0.011607 -0.078116 2 C 0.386722 6.744202 0.277395 0.563816 -0.659498 -0.041369 3 H -0.024353 0.277395 0.395475 -0.023464 0.041678 0.007468 4 H -0.034670 0.563816 -0.023464 0.556859 -0.242315 0.050993 5 C 0.011607 -0.659498 0.041678 -0.242315 7.805174 -0.881018 6 C -0.078116 -0.041369 0.007468 0.050993 -0.881018 7.003478 7 H -0.032174 -0.051006 0.007128 0.005501 -0.246148 0.528962 8 H -0.005565 0.006269 0.006454 0.004468 -0.159248 0.380427 9 C 0.012800 0.011528 -0.009688 -0.006443 0.107589 -0.206265 10 H 0.008095 -0.001955 -0.012216 0.005324 0.031338 -0.143922 11 C 0.002237 -0.015340 0.001681 -0.000947 0.039346 -0.016597 12 H 0.001289 0.001775 -0.000126 -0.000363 0.019109 -0.031827 13 H 0.000519 0.000713 -0.000755 0.000031 0.006475 -0.002570 14 H -0.000081 0.000065 0.000553 0.000022 -0.001520 -0.007838 15 C 0.024050 -0.000102 -0.026049 -0.023063 -0.605461 -0.127810 16 H -0.003386 0.006863 0.002539 0.008030 -0.083073 0.023400 17 H 0.003760 0.012898 -0.000860 -0.006500 -0.062298 -0.084668 18 H 0.003597 -0.041508 -0.004723 -0.022581 -0.057339 -0.014450 19 O 0.002366 0.064646 -0.001708 -0.000044 -0.556027 0.179117 20 O 0.009175 0.048233 -0.001369 0.005129 -0.164975 0.082085 21 O -0.006507 0.016790 0.015368 0.003885 -0.120597 0.057391 22 O 0.000639 -0.004732 -0.005180 -0.000484 0.010688 -0.025101 23 H 0.000228 0.002186 -0.000297 0.000050 0.000979 0.001519 7 8 9 10 11 12 1 H -0.032174 -0.005565 0.012800 0.008095 0.002237 0.001289 2 C -0.051006 0.006269 0.011528 -0.001955 -0.015340 0.001775 3 H 0.007128 0.006454 -0.009688 -0.012216 0.001681 -0.000126 4 H 0.005501 0.004468 -0.006443 0.005324 -0.000947 -0.000363 5 C -0.246148 -0.159248 0.107589 0.031338 0.039346 0.019109 6 C 0.528962 0.380427 -0.206265 -0.143922 -0.016597 -0.031827 7 H 0.562378 -0.021568 -0.003785 -0.052970 0.013148 -0.014717 8 H -0.021568 0.700309 -0.047849 0.055901 -0.083001 -0.013738 9 C -0.003785 -0.047849 5.782092 0.374897 -0.444187 0.000575 10 H -0.052970 0.055901 0.374897 0.815284 -0.206057 -0.003187 11 C 0.013148 -0.083001 -0.444187 -0.206057 6.537813 0.433035 12 H -0.014717 -0.013738 0.000575 -0.003187 0.433035 0.373624 13 H -0.005956 -0.018386 -0.016339 -0.002300 0.380582 0.001876 14 H 0.006221 -0.011105 -0.057680 -0.049670 0.470008 -0.010131 15 C 0.003830 -0.101895 -0.076894 -0.004668 0.006246 0.001203 16 H 0.004391 0.023659 -0.004983 0.006573 -0.006724 -0.000317 17 H -0.003437 -0.040647 0.001721 -0.001771 0.002287 0.000383 18 H -0.001696 -0.012249 -0.003776 -0.001628 0.002624 0.000252 19 O 0.032450 0.037011 -0.000685 0.005618 -0.009666 -0.001048 20 O -0.025543 -0.010862 -0.020132 -0.005336 0.005153 -0.000326 21 O 0.009023 -0.012308 -0.014161 -0.049991 0.030919 0.001378 22 O -0.002472 -0.011659 -0.177873 0.052268 0.043152 0.006428 23 H -0.000214 0.000437 0.005814 0.029944 -0.018705 -0.000973 13 14 15 16 17 18 1 H 0.000519 -0.000081 0.024050 -0.003386 0.003760 0.003597 2 C 0.000713 0.000065 -0.000102 0.006863 0.012898 -0.041508 3 H -0.000755 0.000553 -0.026049 0.002539 -0.000860 -0.004723 4 H 0.000031 0.000022 -0.023063 0.008030 -0.006500 -0.022581 5 C 0.006475 -0.001520 -0.605461 -0.083073 -0.062298 -0.057339 6 C -0.002570 -0.007838 -0.127810 0.023400 -0.084668 -0.014450 7 H -0.005956 0.006221 0.003830 0.004391 -0.003437 -0.001696 8 H -0.018386 -0.011105 -0.101895 0.023659 -0.040647 -0.012249 9 C -0.016339 -0.057680 -0.076894 -0.004983 0.001721 -0.003776 10 H -0.002300 -0.049670 -0.004668 0.006573 -0.001771 -0.001628 11 C 0.380582 0.470008 0.006246 -0.006724 0.002287 0.002624 12 H 0.001876 -0.010131 0.001203 -0.000317 0.000383 0.000252 13 H 0.401348 -0.010458 -0.001065 -0.001177 0.000416 0.000133 14 H -0.010458 0.408363 -0.000041 -0.000628 0.000170 0.000075 15 C -0.001065 -0.000041 6.909776 0.272524 0.507236 0.497430 16 H -0.001177 -0.000628 0.272524 0.388805 -0.034740 -0.030802 17 H 0.000416 0.000170 0.507236 -0.034740 0.413103 0.031281 18 H 0.000133 0.000075 0.497430 -0.030802 0.031281 0.411565 19 O -0.001352 -0.000671 0.027776 0.004620 0.020956 0.031109 20 O 0.000664 0.000650 0.001825 0.000437 -0.006020 -0.005022 21 O 0.003989 -0.003031 0.013821 0.017023 0.002619 -0.004463 22 O 0.006340 -0.027455 0.007434 -0.000733 0.000548 0.000885 23 H -0.000545 -0.000436 -0.000771 -0.001583 -0.000081 0.000014 19 20 21 22 23 1 H 0.002366 0.009175 -0.006507 0.000639 0.000228 2 C 0.064646 0.048233 0.016790 -0.004732 0.002186 3 H -0.001708 -0.001369 0.015368 -0.005180 -0.000297 4 H -0.000044 0.005129 0.003885 -0.000484 0.000050 5 C -0.556027 -0.164975 -0.120597 0.010688 0.000979 6 C 0.179117 0.082085 0.057391 -0.025101 0.001519 7 H 0.032450 -0.025543 0.009023 -0.002472 -0.000214 8 H 0.037011 -0.010862 -0.012308 -0.011659 0.000437 9 C -0.000685 -0.020132 -0.014161 -0.177873 0.005814 10 H 0.005618 -0.005336 -0.049991 0.052268 0.029944 11 C -0.009666 0.005153 0.030919 0.043152 -0.018705 12 H -0.001048 -0.000326 0.001378 0.006428 -0.000973 13 H -0.001352 0.000664 0.003989 0.006340 -0.000545 14 H -0.000671 0.000650 -0.003031 -0.027455 -0.000436 15 C 0.027776 0.001825 0.013821 0.007434 -0.000771 16 H 0.004620 0.000437 0.017023 -0.000733 -0.001583 17 H 0.020956 -0.006020 0.002619 0.000548 -0.000081 18 H 0.031109 -0.005022 -0.004463 0.000885 0.000014 19 O 8.726462 -0.245448 0.009944 -0.000098 -0.000048 20 O -0.245448 8.737137 0.001270 0.000058 0.000022 21 O 0.009944 0.001270 8.606182 -0.120354 0.023860 22 O -0.000098 0.000058 -0.120354 8.409823 0.179891 23 H -0.000048 0.000022 0.023860 0.179891 0.606213 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004101 -0.003894 -0.004009 0.002822 -0.002609 0.011443 2 C -0.003894 -0.016824 0.005979 -0.002605 0.020672 0.028700 3 H -0.004009 0.005979 0.010327 -0.006900 0.003231 -0.020069 4 H 0.002822 -0.002605 -0.006900 0.005072 -0.003987 0.006974 5 C -0.002609 0.020672 0.003231 -0.003987 -0.097833 0.045362 6 C 0.011443 0.028700 -0.020069 0.006974 0.045362 0.044844 7 H -0.003190 0.003504 0.003256 -0.001504 0.008956 -0.055178 8 H -0.000785 0.000423 0.000514 -0.000302 -0.002794 -0.036293 9 C -0.006088 -0.012641 0.011309 -0.003589 -0.005720 -0.015773 10 H -0.000188 -0.001843 -0.000314 -0.000215 -0.001493 0.010628 11 C 0.000865 0.000903 -0.000945 0.000379 -0.001311 0.012605 12 H 0.000214 0.000183 -0.000118 0.000047 -0.000708 0.001430 13 H 0.000059 -0.000006 0.000007 0.000009 0.000825 0.001081 14 H 0.000134 0.000108 -0.000147 0.000052 -0.000345 0.002079 15 C 0.001540 -0.004335 -0.001758 0.000954 0.001594 0.000209 16 H 0.000155 0.001392 -0.000111 -0.000619 0.004794 -0.007247 17 H -0.000319 -0.001218 0.000985 -0.000347 -0.001557 -0.001446 18 H 0.000750 0.000416 -0.002482 0.002336 -0.008365 0.005408 19 O 0.004467 -0.011011 -0.003252 0.004112 0.000609 -0.035210 20 O -0.008387 -0.007212 0.004171 -0.005681 0.035104 0.010289 21 O -0.000426 -0.000629 0.000671 -0.000222 0.002175 -0.002642 22 O 0.000114 0.000344 -0.000301 0.000065 0.000065 0.000206 23 H 0.000027 0.000073 -0.000039 0.000021 -0.000281 0.000303 7 8 9 10 11 12 1 H -0.003190 -0.000785 -0.006088 -0.000188 0.000865 0.000214 2 C 0.003504 0.000423 -0.012641 -0.001843 0.000903 0.000183 3 H 0.003256 0.000514 0.011309 -0.000314 -0.000945 -0.000118 4 H -0.001504 -0.000302 -0.003589 -0.000215 0.000379 0.000047 5 C 0.008956 -0.002794 -0.005720 -0.001493 -0.001311 -0.000708 6 C -0.055178 -0.036293 -0.015773 0.010628 0.012605 0.001430 7 H 0.019432 0.014082 0.022839 -0.002456 -0.007386 0.000649 8 H 0.014082 0.019525 0.013626 -0.000184 -0.005737 0.000509 9 C 0.022839 0.013626 0.013255 -0.006778 -0.007834 -0.000415 10 H -0.002456 -0.000184 -0.006778 0.001679 0.000907 -0.000827 11 C -0.007386 -0.005737 -0.007834 0.000907 0.006128 -0.000556 12 H 0.000649 0.000509 -0.000415 -0.000827 -0.000556 0.001250 13 H -0.002999 -0.003192 -0.002719 0.001052 0.002170 -0.000397 14 H -0.001057 -0.000601 -0.003683 0.000677 0.000459 -0.001712 15 C -0.002455 -0.002190 -0.003003 -0.000316 0.001063 0.000400 16 H -0.000107 0.000663 0.002283 0.000049 -0.000259 0.000000 17 H 0.001606 0.002014 0.001391 0.000005 -0.000382 -0.000041 18 H -0.000679 -0.001005 -0.002867 -0.000208 0.000303 0.000051 19 O 0.009946 0.012974 0.006683 -0.000237 -0.002007 -0.000028 20 O -0.016770 -0.008791 -0.003354 0.000721 0.001656 0.000089 21 O 0.001212 0.000649 0.002053 -0.001358 -0.000863 0.000087 22 O -0.000367 -0.000384 -0.000893 0.000733 0.000219 -0.000069 23 H -0.000029 -0.000024 -0.000205 -0.000034 0.000038 0.000000 13 14 15 16 17 18 1 H 0.000059 0.000134 0.001540 0.000155 -0.000319 0.000750 2 C -0.000006 0.000108 -0.004335 0.001392 -0.001218 0.000416 3 H 0.000007 -0.000147 -0.001758 -0.000111 0.000985 -0.002482 4 H 0.000009 0.000052 0.000954 -0.000619 -0.000347 0.002336 5 C 0.000825 -0.000345 0.001594 0.004794 -0.001557 -0.008365 6 C 0.001081 0.002079 0.000209 -0.007247 -0.001446 0.005408 7 H -0.002999 -0.001057 -0.002455 -0.000107 0.001606 -0.000679 8 H -0.003192 -0.000601 -0.002190 0.000663 0.002014 -0.001005 9 C -0.002719 -0.003683 -0.003003 0.002283 0.001391 -0.002867 10 H 0.001052 0.000677 -0.000316 0.000049 0.000005 -0.000208 11 C 0.002170 0.000459 0.001063 -0.000259 -0.000382 0.000303 12 H -0.000397 -0.001712 0.000400 0.000000 -0.000041 0.000051 13 H 0.002963 0.001562 -0.000251 -0.000002 -0.000039 -0.000033 14 H 0.001562 0.002811 -0.000066 -0.000026 -0.000005 0.000007 15 C -0.000251 -0.000066 0.011807 -0.003611 -0.001391 0.004824 16 H -0.000002 -0.000026 -0.003611 -0.003842 0.004841 0.000838 17 H -0.000039 -0.000005 -0.001391 0.004841 0.000024 -0.005493 18 H -0.000033 0.000007 0.004824 0.000838 -0.005493 0.005179 19 O -0.000285 -0.000151 0.005850 0.000844 0.000791 0.002309 20 O 0.000230 0.000093 0.000023 -0.000020 -0.000089 -0.000445 21 O -0.000465 -0.000528 -0.000442 -0.000237 -0.000050 0.000086 22 O 0.000220 0.000410 0.000027 -0.000044 -0.000036 0.000033 23 H 0.000013 0.000005 0.000085 0.000031 -0.000014 0.000006 19 20 21 22 23 1 H 0.004467 -0.008387 -0.000426 0.000114 0.000027 2 C -0.011011 -0.007212 -0.000629 0.000344 0.000073 3 H -0.003252 0.004171 0.000671 -0.000301 -0.000039 4 H 0.004112 -0.005681 -0.000222 0.000065 0.000021 5 C 0.000609 0.035104 0.002175 0.000065 -0.000281 6 C -0.035210 0.010289 -0.002642 0.000206 0.000303 7 H 0.009946 -0.016770 0.001212 -0.000367 -0.000029 8 H 0.012974 -0.008791 0.000649 -0.000384 -0.000024 9 C 0.006683 -0.003354 0.002053 -0.000893 -0.000205 10 H -0.000237 0.000721 -0.001358 0.000733 -0.000034 11 C -0.002007 0.001656 -0.000863 0.000219 0.000038 12 H -0.000028 0.000089 0.000087 -0.000069 0.000000 13 H -0.000285 0.000230 -0.000465 0.000220 0.000013 14 H -0.000151 0.000093 -0.000528 0.000410 0.000005 15 C 0.005850 0.000023 -0.000442 0.000027 0.000085 16 H 0.000844 -0.000020 -0.000237 -0.000044 0.000031 17 H 0.000791 -0.000089 -0.000050 -0.000036 -0.000014 18 H 0.002309 -0.000445 0.000086 0.000033 0.000006 19 O 0.462991 -0.165570 -0.000026 -0.000052 -0.000003 20 O -0.165570 0.871287 -0.000054 0.000009 -0.000004 21 O -0.000026 -0.000054 0.001363 -0.000351 0.000032 22 O -0.000052 0.000009 -0.000351 -0.000026 0.000006 23 H -0.000003 -0.000004 0.000032 0.000006 0.000002 Mulliken charges and spin densities: 1 2 1 H 0.330113 -0.003204 2 C -1.328592 0.000480 3 H 0.355050 0.000006 4 H 0.156767 -0.003127 5 C 1.765535 -0.003616 6 C -0.653291 0.007705 7 H 0.288654 -0.008693 8 H 0.335144 0.002697 9 C 0.793722 -0.002123 10 H 0.150428 0.000000 11 C -1.167007 0.000415 12 H 0.235828 0.000038 13 H 0.257816 -0.000197 14 H 0.294618 0.000075 15 C -1.305332 0.008557 16 H 0.409284 -0.000232 17 H 0.243642 -0.000768 18 H 0.221270 0.000970 19 O -0.325280 0.293746 20 O -0.406805 0.707296 21 O -0.482048 0.000035 22 O -0.342014 -0.000072 23 H 0.172495 0.000011 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.486661 -0.005845 5 C 1.765535 -0.003616 6 C -0.029493 0.001709 9 C 0.944150 -0.002124 11 C -0.378745 0.000331 15 C -0.431135 0.008527 19 O -0.325280 0.293746 20 O -0.406805 0.707296 21 O -0.482048 0.000035 22 O -0.169518 -0.000061 Electronic spatial extent (au): = 1803.9673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6962 Y= -1.5898 Z= 1.2085 Tot= 2.6201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.5264 YY= -57.0011 ZZ= -59.8223 XY= 3.1581 XZ= 2.0863 YZ= -2.4522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0764 YY= 6.4489 ZZ= 3.6276 XY= 3.1581 XZ= 2.0863 YZ= -2.4522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.1305 YYY= -11.4179 ZZZ= -1.6296 XYY= 14.4610 XXY= -20.2690 XXZ= 10.3253 XZZ= -0.2799 YZZ= -1.2324 YYZ= 4.0377 XYZ= -5.3978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1570.0725 YYYY= -510.2236 ZZZZ= -261.8997 XXXY= -9.5374 XXXZ= 17.0186 YYYX= -49.7361 YYYZ= -5.5268 ZZZX= 4.1821 ZZZY= -1.6532 XXYY= -300.7437 XXZZ= -281.2878 YYZZ= -130.2707 XXYZ= -21.5815 YYXZ= 13.9869 ZZXY= -12.1364 N-N= 5.942065526741D+02 E-N=-2.446046037669D+03 KE= 5.337110856656D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.41369 -0.14761 -0.13799 2 C(13) 0.00243 2.72992 0.97410 0.91060 3 H(1) -0.00043 -1.92285 -0.68612 -0.64140 4 H(1) -0.00025 -1.10861 -0.39558 -0.36979 5 C(13) -0.00894 -10.05533 -3.58799 -3.35410 6 C(13) 0.00171 1.92590 0.68721 0.64241 7 H(1) -0.00040 -1.79780 -0.64150 -0.59968 8 H(1) -0.00018 -0.80506 -0.28727 -0.26854 9 C(13) -0.00092 -1.03203 -0.36825 -0.34425 10 H(1) 0.00001 0.02778 0.00991 0.00927 11 C(13) 0.00050 0.56167 0.20042 0.18735 12 H(1) 0.00000 0.01505 0.00537 0.00502 13 H(1) -0.00001 -0.03419 -0.01220 -0.01140 14 H(1) 0.00010 0.42799 0.15272 0.14276 15 C(13) -0.00095 -1.06435 -0.37979 -0.35503 16 H(1) -0.00052 -2.32330 -0.82901 -0.77497 17 H(1) -0.00010 -0.45294 -0.16162 -0.15108 18 H(1) -0.00009 -0.38729 -0.13820 -0.12919 19 O(17) 0.03951 -23.94923 -8.54568 -7.98860 20 O(17) 0.03862 -23.41256 -8.35418 -7.80959 21 O(17) 0.00000 0.00161 0.00057 0.00054 22 O(17) -0.00009 0.05333 0.01903 0.01779 23 H(1) 0.00000 0.00405 0.00144 0.00135 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000300 -0.004072 0.004372 2 Atom -0.006563 -0.007463 0.014026 3 Atom 0.001343 -0.000550 -0.000793 4 Atom -0.004596 0.003682 0.000915 5 Atom 0.007044 -0.001152 -0.005891 6 Atom 0.007964 0.006537 -0.014501 7 Atom 0.017201 -0.006956 -0.010245 8 Atom 0.005900 -0.004683 -0.001217 9 Atom 0.004643 -0.002196 -0.002446 10 Atom 0.003076 -0.001826 -0.001250 11 Atom 0.002563 -0.001041 -0.001522 12 Atom 0.001961 -0.000654 -0.001307 13 Atom 0.001758 -0.000933 -0.000825 14 Atom 0.001370 -0.000670 -0.000701 15 Atom 0.000001 0.003379 -0.003381 16 Atom 0.000700 0.001410 -0.002110 17 Atom -0.001273 0.001336 -0.000063 18 Atom -0.003552 0.007515 -0.003962 19 Atom -0.339694 -0.049429 0.389123 20 Atom -0.699673 -0.051663 0.751336 21 Atom 0.002558 -0.000834 -0.001724 22 Atom 0.000526 -0.000251 -0.000276 23 Atom 0.000844 -0.000301 -0.000544 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004457 0.009315 -0.004127 2 Atom -0.006565 0.007977 -0.004544 3 Atom -0.003739 0.002880 -0.002107 4 Atom -0.002745 0.002203 -0.007629 5 Atom -0.007909 0.001479 -0.001012 6 Atom 0.009356 -0.001101 0.000882 7 Atom 0.005719 -0.000722 0.001168 8 Atom 0.000542 -0.005837 -0.000458 9 Atom -0.000514 0.000078 -0.000005 10 Atom -0.000480 0.001697 -0.000191 11 Atom 0.001144 -0.000249 -0.000091 12 Atom 0.001272 0.000197 0.000141 13 Atom 0.000617 -0.000746 -0.000173 14 Atom 0.000234 0.000116 -0.000008 15 Atom -0.006346 -0.002691 0.002105 16 Atom -0.003376 -0.000919 0.000759 17 Atom -0.004292 -0.003912 0.005014 18 Atom -0.003407 -0.000726 0.002294 19 Atom 0.570673 -0.709640 -1.015845 20 Atom 1.084885 -1.326212 -1.830043 21 Atom -0.001381 -0.000100 0.000173 22 Atom -0.000266 0.000026 0.000007 23 Atom -0.000655 0.000186 -0.000071 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -4.278 -1.526 -1.427 0.7882 0.4151 -0.4544 1 H(1) Bbb -0.0057 -3.016 -1.076 -1.006 -0.1604 0.8514 0.4995 Bcc 0.0137 7.294 2.603 2.433 0.5941 -0.3208 0.7376 Baa -0.0138 -1.852 -0.661 -0.618 0.7250 0.6820 -0.0965 2 C(13) Bbb -0.0046 -0.618 -0.220 -0.206 -0.5911 0.6880 0.4210 Bcc 0.0184 2.469 0.881 0.824 0.3535 -0.2482 0.9019 Baa -0.0035 -1.852 -0.661 -0.618 0.6477 0.7550 -0.1026 3 H(1) Bbb -0.0026 -1.402 -0.500 -0.468 -0.2915 0.3699 0.8821 Bcc 0.0061 3.255 1.161 1.086 0.7040 -0.5414 0.4597 Baa -0.0055 -2.934 -1.047 -0.979 0.5369 0.6283 0.5630 4 H(1) Bbb -0.0054 -2.857 -1.019 -0.953 0.8139 -0.2101 -0.5417 Bcc 0.0109 5.791 2.066 1.932 -0.2221 0.7490 -0.6242 Baa -0.0061 -0.822 -0.293 -0.274 0.1880 0.4740 0.8602 5 C(13) Bbb -0.0059 -0.793 -0.283 -0.264 0.4922 0.7124 -0.5002 Bcc 0.0120 1.615 0.576 0.539 0.8499 -0.5175 0.0994 Baa -0.0147 -1.967 -0.702 -0.656 0.0801 -0.0767 0.9938 6 C(13) Bbb -0.0020 -0.265 -0.095 -0.089 -0.6746 0.7298 0.1107 Bcc 0.0166 2.232 0.797 0.745 0.7338 0.6793 -0.0067 Baa -0.0109 -5.810 -2.073 -1.938 0.1099 -0.4266 0.8977 7 H(1) Bbb -0.0076 -4.057 -1.448 -1.353 -0.1895 0.8776 0.4402 Bcc 0.0185 9.867 3.521 3.291 0.9757 0.2186 -0.0156 Baa -0.0048 -2.551 -0.910 -0.851 0.1687 0.9041 0.3927 8 H(1) Bbb -0.0044 -2.364 -0.844 -0.789 0.4621 -0.4245 0.7786 Bcc 0.0092 4.915 1.754 1.640 0.8706 0.0501 -0.4894 Baa -0.0024 -0.328 -0.117 -0.110 -0.0112 -0.0036 0.9999 9 C(13) Bbb -0.0022 -0.300 -0.107 -0.100 0.0744 0.9972 0.0044 Bcc 0.0047 0.628 0.224 0.210 0.9972 -0.0745 0.0109 Baa -0.0019 -1.006 -0.359 -0.336 -0.0626 0.8974 0.4368 10 H(1) Bbb -0.0018 -0.973 -0.347 -0.325 -0.3326 -0.4314 0.8386 Bcc 0.0037 1.979 0.706 0.660 0.9410 -0.0928 0.3255 Baa -0.0015 -0.207 -0.074 -0.069 0.0277 0.1168 0.9928 11 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 -0.2838 0.9532 -0.1042 Bcc 0.0029 0.391 0.139 0.130 0.9585 0.2789 -0.0596 Baa -0.0013 -0.715 -0.255 -0.239 0.0648 -0.3148 0.9469 12 H(1) Bbb -0.0012 -0.614 -0.219 -0.205 -0.3760 0.8713 0.3154 Bcc 0.0025 1.330 0.474 0.443 0.9244 0.3765 0.0619 Baa -0.0011 -0.571 -0.204 -0.190 -0.1586 0.9671 0.1989 13 H(1) Bbb -0.0010 -0.547 -0.195 -0.182 0.2867 -0.1476 0.9466 Bcc 0.0021 1.117 0.399 0.373 0.9448 0.2071 -0.2539 Baa -0.0007 -0.386 -0.138 -0.129 -0.1112 0.6044 0.7889 14 H(1) Bbb -0.0007 -0.363 -0.129 -0.121 -0.0556 0.7888 -0.6122 Bcc 0.0014 0.749 0.267 0.250 0.9922 0.1119 0.0541 Baa -0.0054 -0.731 -0.261 -0.244 0.7338 0.3959 0.5521 15 C(13) Bbb -0.0037 -0.495 -0.177 -0.165 -0.3162 -0.5202 0.7934 Bcc 0.0091 1.226 0.437 0.409 -0.6013 0.7567 0.2565 Baa -0.0025 -1.334 -0.476 -0.445 0.6194 0.4040 0.6731 16 H(1) Bbb -0.0022 -1.150 -0.410 -0.383 -0.4214 -0.5523 0.7193 Bcc 0.0047 2.484 0.886 0.828 -0.6624 0.7292 0.1719 Baa -0.0046 -2.469 -0.881 -0.823 0.7539 -0.0098 0.6570 17 H(1) Bbb -0.0044 -2.326 -0.830 -0.776 0.4348 0.7571 -0.4876 Bcc 0.0090 4.794 1.711 1.599 -0.4926 0.6533 0.5750 Baa -0.0046 -2.430 -0.867 -0.810 0.8798 0.1635 0.4463 18 H(1) Bbb -0.0044 -2.334 -0.833 -0.778 -0.3920 -0.2813 0.8759 Bcc 0.0089 4.763 1.700 1.589 -0.2688 0.9456 0.1834 Baa -0.8694 62.910 22.448 20.985 0.0127 0.7746 0.6324 19 O(17) Bbb -0.7607 55.041 19.640 18.360 0.9076 -0.2743 0.3178 Bcc 1.6301 -117.951 -42.088 -39.344 -0.4196 -0.5699 0.7065 Baa -1.5281 110.570 39.454 36.882 -0.2912 0.8215 0.4902 20 O(17) Bbb -1.4859 107.515 38.364 35.863 0.8601 0.0004 0.5102 Bcc 3.0139 -218.085 -77.818 -72.745 -0.4189 -0.5701 0.7067 Baa -0.0018 0.128 0.046 0.043 -0.0658 -0.2750 0.9592 21 O(17) Bbb -0.0013 0.093 0.033 0.031 0.3309 0.9009 0.2810 Bcc 0.0031 -0.221 -0.079 -0.074 0.9414 -0.3359 -0.0318 Baa -0.0003 0.024 0.009 0.008 0.2926 0.9256 -0.2402 22 O(17) Bbb -0.0003 0.020 0.007 0.007 0.0468 0.2370 0.9704 Bcc 0.0006 -0.044 -0.016 -0.015 0.9551 -0.2952 0.0261 Baa -0.0006 -0.321 -0.115 -0.107 0.4241 0.8426 -0.3320 23 H(1) Bbb -0.0006 -0.300 -0.107 -0.100 0.0388 0.3493 0.9362 Bcc 0.0012 0.621 0.222 0.207 0.9048 -0.4099 0.1154 --------------------------------------------------------------------------------- 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 0.000685625 -0.002462264 -0.002704649 2 6 0.000239187 -0.000006951 -0.001172256 3 1 -0.002515499 0.001802177 -0.001684852 4 1 0.002869464 0.002347711 -0.001311856 5 6 -0.004722475 0.002698563 -0.000670204 6 6 0.000719423 -0.000488762 0.001042881 7 1 0.001142349 -0.003183677 -0.000864064 8 1 -0.000116823 -0.000699437 0.003427951 9 6 0.000919026 -0.004280870 -0.002834203 10 1 -0.000189069 0.000486579 -0.002974886 11 6 -0.000896913 -0.000510782 0.000246380 12 1 0.001058230 -0.003709148 -0.001500336 13 1 -0.000549107 -0.000869651 0.003753318 14 1 -0.003731282 0.000237813 -0.001093154 15 6 0.000299532 0.000860626 0.000620460 16 1 -0.002956843 0.002125824 0.000019341 17 1 0.000343955 -0.000333682 0.003879752 18 1 0.002703367 0.002742632 -0.000359772 19 8 0.002228981 0.013116440 0.011897627 20 8 0.006871409 -0.017632675 -0.010082864 21 8 0.011550650 0.004486392 0.009592312 22 8 -0.017295973 -0.007753545 -0.002824841 23 1 0.001342788 0.011026689 -0.004402086 ------------------------------------------------------------------- Cartesian Forces: Max 0.017632675 RMS 0.005054811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021382378 RMS 0.003746921 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00311 0.00399 0.00411 Eigenvalues --- 0.00420 0.00484 0.01161 0.03022 0.03425 Eigenvalues --- 0.04286 0.04710 0.04926 0.05568 0.05625 Eigenvalues --- 0.05633 0.05679 0.05719 0.05734 0.06286 Eigenvalues --- 0.07198 0.07359 0.09093 0.12762 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16371 Eigenvalues --- 0.16485 0.17025 0.19592 0.22048 0.25000 Eigenvalues --- 0.25000 0.28442 0.29018 0.29630 0.29718 Eigenvalues --- 0.29780 0.31272 0.33890 0.33993 0.34086 Eigenvalues --- 0.34120 0.34131 0.34197 0.34218 0.34219 Eigenvalues --- 0.34271 0.34357 0.34441 0.34508 0.36799 Eigenvalues --- 0.39565 0.52559 0.62306 RFO step: Lambda=-4.15126308D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04476611 RMS(Int)= 0.00071417 Iteration 2 RMS(Cart)= 0.00083511 RMS(Int)= 0.00001281 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06732 -0.00361 0.00000 -0.01038 -0.01038 2.05693 R2 2.06876 -0.00342 0.00000 -0.00986 -0.00986 2.05890 R3 2.06962 -0.00388 0.00000 -0.01121 -0.01121 2.05841 R4 2.88529 -0.00712 0.00000 -0.02363 -0.02363 2.86166 R5 2.91183 -0.00812 0.00000 -0.02814 -0.02814 2.88369 R6 2.88405 -0.00678 0.00000 -0.02244 -0.02244 2.86160 R7 2.85496 -0.01026 0.00000 -0.03239 -0.03239 2.82257 R8 2.07110 -0.00347 0.00000 -0.01004 -0.01004 2.06106 R9 2.07343 -0.00347 0.00000 -0.01009 -0.01009 2.06333 R10 2.89964 -0.00787 0.00000 -0.02674 -0.02674 2.87291 R11 2.07517 -0.00299 0.00000 -0.00873 -0.00873 2.06644 R12 2.88707 -0.00650 0.00000 -0.02163 -0.02163 2.86544 R13 2.72149 -0.00912 0.00000 -0.02282 -0.02282 2.69867 R14 2.07185 -0.00410 0.00000 -0.01189 -0.01189 2.05996 R15 2.07127 -0.00385 0.00000 -0.01113 -0.01113 2.06014 R16 2.06592 -0.00388 0.00000 -0.01112 -0.01112 2.05480 R17 2.06481 -0.00357 0.00000 -0.01022 -0.01022 2.05460 R18 2.06964 -0.00385 0.00000 -0.01112 -0.01112 2.05852 R19 2.06998 -0.00383 0.00000 -0.01105 -0.01105 2.05893 R20 2.49161 -0.02138 0.00000 -0.03409 -0.03409 2.45752 R21 2.76151 -0.01780 0.00000 -0.04782 -0.04782 2.71368 R22 1.84068 -0.01194 0.00000 -0.02253 -0.02253 1.81815 A1 1.89956 0.00076 0.00000 0.00292 0.00289 1.90245 A2 1.89363 0.00085 0.00000 0.00638 0.00638 1.90001 A3 1.94202 -0.00091 0.00000 -0.00581 -0.00583 1.93619 A4 1.88584 0.00077 0.00000 0.00523 0.00523 1.89107 A5 1.92029 -0.00094 0.00000 -0.00636 -0.00638 1.91391 A6 1.92134 -0.00045 0.00000 -0.00182 -0.00182 1.91952 A7 1.99098 -0.00075 0.00000 -0.00873 -0.00876 1.98222 A8 1.96445 0.00019 0.00000 -0.00142 -0.00149 1.96296 A9 1.87377 0.00030 0.00000 0.00535 0.00536 1.87912 A10 1.99067 0.00004 0.00000 -0.00282 -0.00287 1.98779 A11 1.84992 0.00018 0.00000 0.00363 0.00365 1.85357 A12 1.77201 0.00019 0.00000 0.00723 0.00723 1.77924 A13 1.86928 0.00089 0.00000 0.00254 0.00252 1.87181 A14 1.90410 0.00102 0.00000 0.00302 0.00301 1.90710 A15 2.05460 -0.00362 0.00000 -0.01825 -0.01827 2.03632 A16 1.87019 -0.00029 0.00000 0.00664 0.00661 1.87680 A17 1.85313 0.00101 0.00000 0.00355 0.00352 1.85665 A18 1.90375 0.00120 0.00000 0.00458 0.00455 1.90830 A19 1.92669 0.00000 0.00000 -0.00257 -0.00257 1.92413 A20 1.94692 -0.00048 0.00000 -0.00374 -0.00374 1.94319 A21 1.84949 -0.00031 0.00000 -0.00299 -0.00299 1.84650 A22 1.91525 0.00017 0.00000 0.00232 0.00230 1.91755 A23 1.88172 0.00007 0.00000 0.00357 0.00356 1.88527 A24 1.94191 0.00055 0.00000 0.00346 0.00345 1.94536 A25 1.92305 -0.00060 0.00000 -0.00396 -0.00396 1.91909 A26 1.93082 -0.00068 0.00000 -0.00425 -0.00426 1.92656 A27 1.92737 -0.00022 0.00000 -0.00091 -0.00091 1.92647 A28 1.89554 0.00056 0.00000 0.00254 0.00253 1.89807 A29 1.89085 0.00045 0.00000 0.00300 0.00300 1.89385 A30 1.89530 0.00054 0.00000 0.00388 0.00388 1.89918 A31 1.91687 -0.00083 0.00000 -0.00550 -0.00551 1.91136 A32 1.93232 -0.00063 0.00000 -0.00364 -0.00365 1.92867 A33 1.92917 -0.00048 0.00000 -0.00269 -0.00269 1.92647 A34 1.88737 0.00068 0.00000 0.00367 0.00366 1.89103 A35 1.90367 0.00063 0.00000 0.00342 0.00341 1.90708 A36 1.89363 0.00069 0.00000 0.00510 0.00510 1.89873 A37 1.98546 -0.00401 0.00000 -0.01579 -0.01579 1.96967 A38 1.87413 -0.00203 0.00000 -0.00797 -0.00797 1.86616 A39 1.74248 -0.00063 0.00000 -0.00386 -0.00386 1.73862 D1 0.88952 -0.00003 0.00000 -0.00102 -0.00102 0.88849 D2 -3.08997 -0.00050 0.00000 -0.01491 -0.01489 -3.10486 D3 -1.15458 -0.00002 0.00000 -0.00399 -0.00398 -1.15856 D4 -1.21720 0.00023 0.00000 0.00337 0.00336 -1.21385 D5 1.08650 -0.00023 0.00000 -0.01052 -0.01052 1.07598 D6 3.02188 0.00025 0.00000 0.00040 0.00040 3.02228 D7 2.98949 0.00015 0.00000 0.00200 0.00198 2.99148 D8 -0.99000 -0.00032 0.00000 -0.01189 -0.01189 -1.00188 D9 0.94539 0.00016 0.00000 -0.00098 -0.00097 0.94442 D10 -1.25866 0.00010 0.00000 -0.01227 -0.01225 -1.27091 D11 3.00582 -0.00055 0.00000 -0.02295 -0.02293 2.98289 D12 0.82531 -0.00025 0.00000 -0.01752 -0.01751 0.80781 D13 2.73353 0.00051 0.00000 0.00122 0.00121 2.73474 D14 0.71483 -0.00014 0.00000 -0.00946 -0.00947 0.70536 D15 -1.46568 0.00016 0.00000 -0.00403 -0.00405 -1.46972 D16 0.79916 0.00016 0.00000 -0.00820 -0.00820 0.79095 D17 -1.21955 -0.00049 0.00000 -0.01888 -0.01888 -1.23843 D18 2.88313 -0.00019 0.00000 -0.01346 -0.01346 2.86967 D19 -1.17179 0.00047 0.00000 0.01026 0.01027 -1.16152 D20 3.02833 0.00054 0.00000 0.01149 0.01149 3.03983 D21 0.92952 0.00041 0.00000 0.00925 0.00926 0.93878 D22 1.13207 -0.00039 0.00000 -0.00656 -0.00657 1.12550 D23 -0.95099 -0.00031 0.00000 -0.00533 -0.00534 -0.95633 D24 -3.04981 -0.00045 0.00000 -0.00757 -0.00758 -3.05738 D25 3.11328 -0.00006 0.00000 0.00068 0.00068 3.11396 D26 1.03022 0.00002 0.00000 0.00191 0.00191 1.03212 D27 -1.06860 -0.00012 0.00000 -0.00033 -0.00033 -1.06893 D28 1.04297 -0.00038 0.00000 -0.00794 -0.00795 1.03502 D29 -1.09139 0.00024 0.00000 -0.00253 -0.00253 -1.09392 D30 3.10748 0.00004 0.00000 -0.00404 -0.00404 3.10345 D31 -0.95399 -0.00004 0.00000 -0.00567 -0.00567 -0.95966 D32 -3.08828 0.00007 0.00000 -0.00425 -0.00425 -3.09253 D33 1.07894 -0.00014 0.00000 -0.00442 -0.00443 1.07451 D34 1.13847 -0.00042 0.00000 -0.01125 -0.01126 1.12721 D35 -0.99582 -0.00031 0.00000 -0.00983 -0.00984 -1.00566 D36 -3.11180 -0.00051 0.00000 -0.01001 -0.01001 -3.12181 D37 -3.13467 0.00035 0.00000 0.00052 0.00053 -3.13414 D38 1.01423 0.00046 0.00000 0.00194 0.00195 1.01618 D39 -1.10174 0.00025 0.00000 0.00177 0.00178 -1.09997 D40 1.11597 -0.00005 0.00000 -0.00500 -0.00500 1.11097 D41 -0.98027 0.00008 0.00000 -0.00288 -0.00288 -0.98315 D42 -3.07902 -0.00001 0.00000 -0.00437 -0.00437 -3.08339 D43 -1.02489 0.00016 0.00000 -0.00082 -0.00081 -1.02570 D44 -3.12113 0.00029 0.00000 0.00131 0.00131 -3.11982 D45 1.06331 0.00020 0.00000 -0.00019 -0.00018 1.06313 D46 -3.10591 -0.00038 0.00000 -0.00894 -0.00894 -3.11485 D47 1.08103 -0.00025 0.00000 -0.00681 -0.00682 1.07421 D48 -1.01772 -0.00034 0.00000 -0.00831 -0.00831 -1.02603 D49 -3.05110 0.00015 0.00000 0.01566 0.01566 -3.03544 D50 -0.98804 0.00002 0.00000 0.01290 0.01290 -0.97515 D51 1.11289 0.00060 0.00000 0.02011 0.02012 1.13301 D52 2.16534 -0.00076 0.00000 -0.08429 -0.08429 2.08105 Item Value Threshold Converged? Maximum Force 0.021382 0.000450 NO RMS Force 0.003747 0.000300 NO Maximum Displacement 0.234796 0.001800 NO RMS Displacement 0.044585 0.001200 NO Predicted change in Energy=-2.122274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.260797 0.163731 2.028466 2 6 0 -1.160426 -0.731467 1.417452 3 1 0 -0.236729 -1.242832 1.686422 4 1 0 -1.995564 -1.397908 1.629330 5 6 0 -1.138587 -0.381448 -0.055705 6 6 0 -0.131316 0.709065 -0.408992 7 1 0 -0.530798 1.652068 -0.033883 8 1 0 -0.056547 0.792344 -1.495110 9 6 0 1.262207 0.568414 0.182238 10 1 0 1.204065 0.476179 1.270301 11 6 0 2.140512 1.747464 -0.188781 12 1 0 1.735638 2.663177 0.242293 13 1 0 2.186556 1.860612 -1.272094 14 1 0 3.148770 1.603125 0.191900 15 6 0 -1.051050 -1.607192 -0.940566 16 1 0 -0.088113 -2.091042 -0.796539 17 1 0 -1.140893 -1.327721 -1.989586 18 1 0 -1.846762 -2.309860 -0.695212 19 8 0 -2.483369 0.161915 -0.412472 20 8 0 -2.799772 1.219054 0.275679 21 8 0 1.783363 -0.655336 -0.337594 22 8 0 3.040705 -0.885645 0.316775 23 1 0 2.846344 -1.723447 0.748044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088482 0.000000 3 H 1.773169 1.089521 0.000000 4 H 1.771414 1.089262 1.766581 0.000000 5 C 2.157759 1.514325 2.142506 2.146379 0.000000 6 C 2.741226 2.543638 2.865619 3.474120 1.525983 7 H 2.646003 2.860777 3.380292 3.770169 2.122516 8 H 3.776369 3.467501 3.781078 4.280084 2.149532 9 C 3.152439 3.014065 2.791055 4.071064 2.592810 10 H 2.597688 2.659113 2.281237 3.725417 2.825214 11 C 4.358130 4.429591 4.255530 5.505091 3.911837 12 H 4.291418 4.614303 4.607890 5.686664 4.197584 13 H 5.065307 5.015457 4.925087 6.043702 4.190824 14 H 4.988898 5.051877 4.668476 6.126709 4.730884 15 C 3.463425 2.517758 2.774336 2.745955 1.514295 16 H 3.799979 2.810704 2.628049 3.162854 2.138934 17 H 4.287604 3.458873 3.786522 3.719132 2.152983 18 H 3.725645 2.725019 3.066421 2.501459 2.151570 19 O 2.729994 2.428359 3.380245 2.615331 1.493642 20 O 2.560159 2.792066 3.823645 3.054113 2.330442 21 O 3.941576 3.428101 2.919343 4.324407 2.948265 22 O 4.746999 4.345661 3.570027 5.229649 4.226043 23 H 4.697822 4.181667 3.258356 4.932212 4.280963 6 7 8 9 10 6 C 0.000000 7 H 1.090664 0.000000 8 H 1.091869 1.760461 0.000000 9 C 1.520277 2.106153 2.145403 0.000000 10 H 2.158125 2.468474 3.055585 1.093512 0.000000 11 C 2.507583 2.677498 2.728703 1.516324 2.149889 12 H 2.779972 2.497068 3.119377 2.148436 2.474335 13 H 2.728284 2.993437 2.494482 2.153898 3.057076 14 H 3.452445 3.686813 3.711795 2.151706 2.492956 15 C 2.548240 3.422793 2.655999 3.368250 3.783373 16 H 2.827128 3.845580 2.966970 3.139119 3.540081 17 H 2.768757 3.616094 2.432075 3.753270 4.402243 18 H 3.484047 4.226818 3.669929 4.326669 4.575238 19 O 2.414858 2.485240 2.731119 3.814218 4.065422 20 O 2.801700 2.330574 3.292880 4.114819 4.191879 21 O 2.352165 3.282026 2.611683 1.428073 2.049692 22 O 3.623749 4.395292 3.961256 2.301183 2.477302 23 H 4.015259 4.838451 4.448339 2.842930 2.794313 11 12 13 14 15 11 C 0.000000 12 H 1.090082 0.000000 13 H 1.090178 1.772232 0.000000 14 H 1.087352 1.767256 1.770715 0.000000 15 C 4.690945 5.234581 4.755803 5.406209 0.000000 16 H 4.479985 5.196906 4.584303 5.010118 1.087245 17 H 4.844304 5.402128 4.663923 5.634708 1.089321 18 H 5.711104 6.200291 5.830376 6.407320 1.089540 19 O 4.893289 4.948237 5.043086 5.844941 2.336699 20 O 4.990125 4.759890 5.260291 5.961516 3.539060 21 O 2.433752 3.369136 2.714009 2.691717 3.050164 22 O 2.828286 3.781916 3.285727 2.494243 4.340967 23 H 3.663750 4.553232 4.166744 3.386271 4.249070 16 17 18 19 20 16 H 0.000000 17 H 1.764757 0.000000 18 H 1.775105 1.771511 0.000000 19 O 3.310676 2.551185 2.568050 0.000000 20 O 4.411290 3.790695 3.782075 1.300463 0.000000 21 O 2.402978 3.425267 4.005390 4.344941 4.989446 22 O 3.532980 4.795883 5.190361 5.669619 6.208270 23 H 3.336450 4.852759 4.944908 5.771241 6.384361 21 22 23 21 O 0.000000 22 O 1.436019 0.000000 23 H 1.857256 0.962123 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.258246 0.170782 2.024882 2 6 0 -1.157713 -0.725390 1.415324 3 1 0 -0.233804 -1.236022 1.684960 4 1 0 -1.992601 -1.391742 1.628462 5 6 0 -1.136265 -0.377794 -0.058411 6 6 0 -0.129404 0.712450 -0.413690 7 1 0 -0.529110 1.655946 -0.040059 8 1 0 -0.054869 0.793962 -1.499958 9 6 0 1.264276 0.573210 0.177504 10 1 0 1.206372 0.482751 1.265728 11 6 0 2.142141 1.751922 -0.195628 12 1 0 1.737062 2.668218 0.234015 13 1 0 2.187941 1.863298 -1.279134 14 1 0 3.150516 1.608526 0.185097 15 6 0 -1.048514 -1.604968 -0.941267 16 1 0 -0.085398 -2.088278 -0.796628 17 1 0 -1.138646 -1.327255 -1.990729 18 1 0 -1.843959 -2.307479 -0.694602 19 8 0 -2.481286 0.164559 -0.415815 20 8 0 -2.797888 1.222732 0.270653 21 8 0 1.785716 -0.651232 -0.340410 22 8 0 3.043256 -0.880068 0.314096 23 1 0 2.849240 -1.717219 0.746782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2022566 0.7814212 0.6788895 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.6178794544 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.6021777424 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000543 -0.001103 0.000448 Ang= -0.15 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) = -537.185120001 A.U. after 16 cycles NFock= 16 Conv=0.85D-08 -V/T= 2.0058 = 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 0.000098438 -0.000218799 0.000203870 2 6 0.000023881 -0.000646268 0.001078543 3 1 -0.000525498 -0.000211869 0.000117250 4 1 0.000078845 0.000012946 0.000234853 5 6 -0.003816675 0.000529124 -0.002053776 6 6 0.000188652 0.001240972 0.000539099 7 1 -0.000019037 -0.000119680 -0.000333092 8 1 0.000219990 0.000190466 -0.000014110 9 6 -0.001143436 -0.001529737 -0.002991892 10 1 0.000230277 0.000398075 0.000076249 11 6 0.000605603 0.000199843 0.000473493 12 1 0.000110025 0.000018012 -0.000094148 13 1 0.000029662 0.000033499 0.000012785 14 1 0.000131554 0.000386341 -0.000074799 15 6 0.000740665 -0.001140837 -0.000191729 16 1 -0.000484584 -0.000142448 -0.000299645 17 1 -0.000000682 -0.000179502 -0.000061294 18 1 -0.000039554 -0.000102069 -0.000148501 19 8 0.001621617 0.003628462 0.004384453 20 8 -0.000888219 -0.002985591 -0.002819150 21 8 0.005826688 0.003203401 0.003731260 22 8 -0.005150570 -0.002968518 -0.002586503 23 1 0.002162360 0.000404177 0.000816785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005826688 RMS 0.001691854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005368572 RMS 0.001120184 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-03 DEPred=-2.12D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5045D-01 Trust test= 9.58D-01 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00311 0.00399 0.00410 Eigenvalues --- 0.00420 0.00485 0.01161 0.03122 0.03506 Eigenvalues --- 0.04302 0.04769 0.04955 0.05624 0.05654 Eigenvalues --- 0.05666 0.05712 0.05771 0.05779 0.06280 Eigenvalues --- 0.07105 0.07346 0.08907 0.12636 0.15686 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16175 0.16358 Eigenvalues --- 0.16424 0.17001 0.19555 0.22279 0.24019 Eigenvalues --- 0.25051 0.28551 0.29168 0.29648 0.29754 Eigenvalues --- 0.30270 0.32569 0.33904 0.34007 0.34098 Eigenvalues --- 0.34123 0.34157 0.34204 0.34218 0.34248 Eigenvalues --- 0.34334 0.34413 0.34473 0.35268 0.37524 Eigenvalues --- 0.40296 0.52449 0.59417 RFO step: Lambda=-6.57429619D-04 EMin= 2.29052756D-03 Quartic linear search produced a step of -0.03570. Iteration 1 RMS(Cart)= 0.04282657 RMS(Int)= 0.00073151 Iteration 2 RMS(Cart)= 0.00088897 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 -0.00008 0.00037 -0.00213 -0.00176 2.05517 R2 2.05890 -0.00032 0.00035 -0.00271 -0.00236 2.05654 R3 2.05841 -0.00002 0.00040 -0.00213 -0.00173 2.05667 R4 2.86166 0.00184 0.00084 0.00158 0.00242 2.86408 R5 2.88369 0.00325 0.00100 0.00577 0.00678 2.89047 R6 2.86160 0.00169 0.00080 0.00130 0.00210 2.86370 R7 2.82257 -0.00080 0.00116 -0.00845 -0.00729 2.81528 R8 2.06106 -0.00021 0.00036 -0.00245 -0.00209 2.05897 R9 2.06333 0.00004 0.00036 -0.00174 -0.00138 2.06195 R10 2.87291 0.00231 0.00095 0.00268 0.00364 2.87654 R11 2.06644 0.00003 0.00031 -0.00153 -0.00122 2.06522 R12 2.86544 0.00093 0.00077 -0.00100 -0.00023 2.86521 R13 2.69867 -0.00023 0.00081 -0.00476 -0.00395 2.69472 R14 2.05996 -0.00006 0.00042 -0.00237 -0.00195 2.05801 R15 2.06014 -0.00001 0.00040 -0.00208 -0.00168 2.05845 R16 2.05480 0.00004 0.00040 -0.00193 -0.00154 2.05326 R17 2.05460 -0.00041 0.00036 -0.00302 -0.00265 2.05194 R18 2.05852 0.00001 0.00040 -0.00202 -0.00162 2.05690 R19 2.05893 0.00006 0.00039 -0.00187 -0.00148 2.05746 R20 2.45752 -0.00370 0.00122 -0.01200 -0.01078 2.44674 R21 2.71368 -0.00301 0.00171 -0.01670 -0.01499 2.69869 R22 1.81815 -0.00042 0.00080 -0.00493 -0.00413 1.81402 A1 1.90245 -0.00022 -0.00010 0.00013 0.00003 1.90247 A2 1.90001 -0.00026 -0.00023 -0.00019 -0.00042 1.89959 A3 1.93619 0.00036 0.00021 0.00162 0.00183 1.93802 A4 1.89107 -0.00038 -0.00019 -0.00245 -0.00264 1.88844 A5 1.91391 0.00030 0.00023 0.00051 0.00074 1.91464 A6 1.91952 0.00018 0.00006 0.00027 0.00034 1.91986 A7 1.98222 0.00069 0.00031 0.00349 0.00380 1.98603 A8 1.96296 -0.00057 0.00005 -0.00483 -0.00478 1.95819 A9 1.87912 -0.00020 -0.00019 -0.00064 -0.00085 1.87828 A10 1.98779 -0.00010 0.00010 -0.00083 -0.00073 1.98707 A11 1.85357 -0.00001 -0.00013 0.00274 0.00260 1.85618 A12 1.77924 0.00015 -0.00026 0.00025 -0.00001 1.77923 A13 1.87181 -0.00089 -0.00009 -0.00312 -0.00320 1.86860 A14 1.90710 -0.00082 -0.00011 -0.00095 -0.00106 1.90604 A15 2.03632 0.00319 0.00065 0.01213 0.01278 2.04910 A16 1.87680 0.00035 -0.00024 -0.00326 -0.00351 1.87329 A17 1.85665 -0.00086 -0.00013 -0.00289 -0.00301 1.85363 A18 1.90830 -0.00112 -0.00016 -0.00308 -0.00326 1.90504 A19 1.92413 -0.00026 0.00009 -0.00365 -0.00358 1.92055 A20 1.94319 -0.00034 0.00013 -0.00043 -0.00033 1.94286 A21 1.84650 0.00159 0.00011 0.01345 0.01355 1.86005 A22 1.91755 0.00000 -0.00008 -0.00685 -0.00695 1.91061 A23 1.88527 -0.00022 -0.00013 -0.00123 -0.00136 1.88392 A24 1.94536 -0.00073 -0.00012 -0.00070 -0.00086 1.94451 A25 1.91909 0.00007 0.00014 -0.00054 -0.00040 1.91869 A26 1.92656 -0.00006 0.00015 -0.00129 -0.00114 1.92542 A27 1.92647 0.00057 0.00003 0.00361 0.00364 1.93011 A28 1.89807 -0.00009 -0.00009 -0.00075 -0.00085 1.89722 A29 1.89385 -0.00029 -0.00011 -0.00094 -0.00105 1.89280 A30 1.89918 -0.00021 -0.00014 -0.00013 -0.00027 1.89890 A31 1.91136 0.00057 0.00020 0.00276 0.00296 1.91431 A32 1.92867 0.00014 0.00013 -0.00003 0.00010 1.92877 A33 1.92647 0.00007 0.00010 -0.00033 -0.00023 1.92624 A34 1.89103 -0.00030 -0.00013 -0.00062 -0.00075 1.89028 A35 1.90708 -0.00029 -0.00012 -0.00082 -0.00094 1.90614 A36 1.89873 -0.00020 -0.00018 -0.00101 -0.00119 1.89753 A37 1.96967 0.00487 0.00056 0.01576 0.01632 1.98599 A38 1.86616 0.00537 0.00028 0.01914 0.01942 1.88558 A39 1.73862 0.00419 0.00014 0.02437 0.02451 1.76313 D1 0.88849 0.00003 0.00004 -0.01907 -0.01903 0.86946 D2 -3.10486 0.00000 0.00053 -0.02156 -0.02104 -3.12590 D3 -1.15856 -0.00022 0.00014 -0.02407 -0.02393 -1.18249 D4 -1.21385 -0.00011 -0.00012 -0.02060 -0.02072 -1.23457 D5 1.07598 -0.00014 0.00038 -0.02310 -0.02273 1.05325 D6 3.02228 -0.00037 -0.00001 -0.02560 -0.02562 2.99666 D7 2.99148 0.00006 -0.00007 -0.01808 -0.01814 2.97333 D8 -1.00188 0.00003 0.00042 -0.02057 -0.02015 -1.02203 D9 0.94442 -0.00020 0.00003 -0.02308 -0.02304 0.92138 D10 -1.27091 -0.00049 0.00044 -0.04561 -0.04518 -1.31609 D11 2.98289 0.00000 0.00082 -0.03958 -0.03876 2.94413 D12 0.80781 -0.00024 0.00062 -0.04396 -0.04334 0.76447 D13 2.73474 -0.00024 -0.00004 -0.04115 -0.04119 2.69356 D14 0.70536 0.00026 0.00034 -0.03511 -0.03477 0.67059 D15 -1.46972 0.00001 0.00014 -0.03949 -0.03935 -1.50907 D16 0.79095 -0.00036 0.00029 -0.04266 -0.04236 0.74859 D17 -1.23843 0.00014 0.00067 -0.03663 -0.03594 -1.27437 D18 2.86967 -0.00010 0.00048 -0.04100 -0.04052 2.82915 D19 -1.16152 -0.00022 -0.00037 0.00439 0.00403 -1.15749 D20 3.03983 -0.00029 -0.00041 0.00344 0.00303 3.04286 D21 0.93878 -0.00018 -0.00033 0.00494 0.00461 0.94338 D22 1.12550 0.00015 0.00023 0.00406 0.00430 1.12980 D23 -0.95633 0.00007 0.00019 0.00311 0.00330 -0.95303 D24 -3.05738 0.00019 0.00027 0.00460 0.00488 -3.05251 D25 3.11396 0.00017 -0.00002 0.00706 0.00704 3.12100 D26 1.03212 0.00010 -0.00007 0.00611 0.00604 1.03817 D27 -1.06893 0.00021 0.00001 0.00761 0.00762 -1.06131 D28 1.03502 0.00035 0.00028 -0.03167 -0.03139 1.00363 D29 -1.09392 -0.00035 0.00009 -0.03697 -0.03688 -1.13079 D30 3.10345 -0.00030 0.00014 -0.03727 -0.03712 3.06632 D31 -0.95966 -0.00026 0.00020 -0.00985 -0.00965 -0.96931 D32 -3.09253 0.00016 0.00015 0.00168 0.00184 -3.09069 D33 1.07451 0.00024 0.00016 -0.00568 -0.00553 1.06898 D34 1.12721 -0.00005 0.00040 -0.00844 -0.00804 1.11917 D35 -1.00566 0.00036 0.00035 0.00310 0.00345 -1.00221 D36 -3.12181 0.00044 0.00036 -0.00426 -0.00392 -3.12573 D37 -3.13414 -0.00065 -0.00002 -0.01532 -0.01533 3.13372 D38 1.01618 -0.00024 -0.00007 -0.00379 -0.00384 1.01234 D39 -1.09997 -0.00016 -0.00006 -0.01115 -0.01122 -1.11119 D40 1.11097 -0.00069 0.00018 -0.01519 -0.01500 1.09597 D41 -0.98315 -0.00059 0.00010 -0.01309 -0.01298 -0.99613 D42 -3.08339 -0.00065 0.00016 -0.01442 -0.01426 -3.09765 D43 -1.02570 -0.00013 0.00003 -0.00552 -0.00549 -1.03119 D44 -3.11982 -0.00003 -0.00005 -0.00342 -0.00347 -3.12329 D45 1.06313 -0.00009 0.00001 -0.00476 -0.00475 1.05837 D46 -3.11485 0.00061 0.00032 0.00097 0.00128 -3.11358 D47 1.07421 0.00071 0.00024 0.00307 0.00330 1.07751 D48 -1.02603 0.00065 0.00030 0.00173 0.00202 -1.02401 D49 -3.03544 -0.00004 -0.00056 0.00886 0.00831 -3.02712 D50 -0.97515 0.00038 -0.00046 0.01100 0.01055 -0.96460 D51 1.13301 -0.00021 -0.00072 0.00130 0.00057 1.13358 D52 2.08105 -0.00026 0.00301 -0.06673 -0.06372 2.01733 Item Value Threshold Converged? Maximum Force 0.005369 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.216266 0.001800 NO RMS Displacement 0.042847 0.001200 NO Predicted change in Energy=-3.375518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.200691 0.126081 2.036202 2 6 0 -1.145155 -0.758782 1.406360 3 1 0 -0.236664 -1.307908 1.646035 4 1 0 -1.997292 -1.399619 1.624725 5 6 0 -1.142371 -0.382392 -0.061762 6 6 0 -0.122306 0.699815 -0.419362 7 1 0 -0.523499 1.647811 -0.062311 8 1 0 -0.039351 0.770249 -1.505059 9 6 0 1.270987 0.575130 0.180876 10 1 0 1.205272 0.511557 1.269913 11 6 0 2.144719 1.752721 -0.204797 12 1 0 1.725054 2.673779 0.197158 13 1 0 2.204703 1.840165 -1.288910 14 1 0 3.148487 1.630051 0.192657 15 6 0 -1.087538 -1.598403 -0.964407 16 1 0 -0.133430 -2.102103 -0.841857 17 1 0 -1.187122 -1.303866 -2.007519 18 1 0 -1.891870 -2.289641 -0.718167 19 8 0 -2.482858 0.181451 -0.385227 20 8 0 -2.808037 1.203989 0.339396 21 8 0 1.812124 -0.653819 -0.299002 22 8 0 3.056413 -0.878227 0.364939 23 1 0 2.857865 -1.674788 0.862487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087551 0.000000 3 H 1.771412 1.088273 0.000000 4 H 1.769646 1.088344 1.763144 0.000000 5 C 2.159490 1.515606 2.143235 2.147063 0.000000 6 C 2.742604 2.550880 2.882689 3.478720 1.529570 7 H 2.679181 2.887065 3.425930 3.782194 2.122435 8 H 3.782088 3.469453 3.779823 4.282220 2.151358 9 C 3.122990 3.019748 2.822328 4.082399 2.607685 10 H 2.554300 2.675236 2.351829 3.746318 2.843225 11 C 4.342787 4.441481 4.296978 5.517305 3.922261 12 H 4.293347 4.634948 4.669198 5.699682 4.198732 13 H 5.058771 5.023999 4.948186 6.053283 4.201019 14 H 4.957412 5.061122 4.712023 6.140746 4.746169 15 C 3.462701 2.515715 2.760939 2.751504 1.515406 16 H 3.793029 2.807593 2.613620 3.170409 2.141008 17 H 4.289127 3.457376 3.775162 3.722733 2.153390 18 H 3.728269 2.723000 3.048435 2.508465 2.151793 19 O 2.740499 2.425546 3.374849 2.602972 1.489783 20 O 2.573829 2.784971 3.824773 3.014656 2.334947 21 O 3.890819 3.415373 2.899747 4.332274 2.976406 22 O 4.682380 4.330358 3.559521 5.234391 4.249437 23 H 4.592669 4.142346 3.213201 4.922324 4.304232 6 7 8 9 10 6 C 0.000000 7 H 1.089558 0.000000 8 H 1.091137 1.756711 0.000000 9 C 1.522201 2.104747 2.144163 0.000000 10 H 2.156746 2.460598 3.052290 1.092868 0.000000 11 C 2.508795 2.674078 2.725086 1.516203 2.144253 12 H 2.772971 2.485140 3.103883 2.147270 2.469044 13 H 2.733401 2.997437 2.495440 2.152304 3.051498 14 H 3.455140 3.680870 3.712655 2.153602 2.487487 15 C 2.551578 3.416112 2.646037 3.405666 3.834200 16 H 2.833615 3.849896 2.949423 3.191543 3.617031 17 H 2.769623 3.596752 2.423179 3.789723 4.445320 18 H 3.486760 4.219730 3.662507 4.361062 4.625090 19 O 2.417038 2.468517 2.751624 3.816648 4.055953 20 O 2.836028 2.361665 3.354962 4.130258 4.177556 21 O 2.364071 3.287652 2.628783 1.425983 2.046427 22 O 3.634501 4.402179 3.974685 2.309518 2.485397 23 H 4.020360 4.829962 4.469602 2.836355 2.770770 11 12 13 14 15 11 C 0.000000 12 H 1.089052 0.000000 13 H 1.089287 1.770134 0.000000 14 H 1.086539 1.765092 1.769157 0.000000 15 C 4.717470 5.245135 4.771572 5.450286 0.000000 16 H 4.522773 5.229011 4.605236 5.076433 1.085842 17 H 4.867617 5.400280 4.680364 5.678569 1.088463 18 H 5.735704 6.209307 5.844909 6.449712 1.088759 19 O 4.890390 4.925179 5.053830 5.843324 2.334577 20 O 5.012689 4.767539 5.308829 5.973545 3.537431 21 O 2.431240 3.365511 2.711825 2.691404 3.121384 22 O 2.842125 3.797027 3.293977 2.515873 4.411139 23 H 3.659985 4.542681 4.172532 3.384537 4.348515 16 17 18 19 20 16 H 0.000000 17 H 1.762446 0.000000 18 H 1.772733 1.769422 0.000000 19 O 3.308012 2.552828 2.562502 0.000000 20 O 4.413516 3.797988 3.763410 1.294759 0.000000 21 O 2.485437 3.512416 4.070772 4.376297 5.020447 22 O 3.623442 4.880299 5.258395 5.689393 6.223186 23 H 3.469184 4.973574 5.043461 5.790141 6.376788 21 22 23 21 O 0.000000 22 O 1.428087 0.000000 23 H 1.866818 0.959940 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.195696 0.123733 2.025353 2 6 0 -1.145686 -0.757731 1.390304 3 1 0 -0.239022 -1.312224 1.624473 4 1 0 -2.000087 -1.396050 1.607191 5 6 0 -1.144998 -0.372923 -0.075637 6 6 0 -0.121077 0.706816 -0.429660 7 1 0 -0.517157 1.654503 -0.066139 8 1 0 -0.040592 0.783124 -1.515145 9 6 0 1.273184 0.572543 0.166248 10 1 0 1.209978 0.503001 1.255068 11 6 0 2.151124 1.748470 -0.214921 12 1 0 1.736567 2.669042 0.193396 13 1 0 2.208718 1.841880 -1.298666 14 1 0 3.155354 1.619094 0.179225 15 6 0 -1.097855 -1.583954 -0.985383 16 1 0 -0.145673 -2.092550 -0.868193 17 1 0 -1.198806 -1.282989 -2.026527 18 1 0 -1.904603 -2.273045 -0.741033 19 8 0 -2.483803 0.198673 -0.392394 20 8 0 -2.802600 1.218451 0.338923 21 8 0 1.807650 -0.656000 -0.322072 22 8 0 3.052631 -0.889702 0.337351 23 1 0 2.851838 -1.688228 0.830832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1953374 0.7740156 0.6745757 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.6143535123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.5986571109 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005287 -0.001720 0.001980 Ang= -0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185362982 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0058 = 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 -0.000133901 0.000217500 0.000545449 2 6 0.000486647 0.000122226 0.000470224 3 1 0.000613666 -0.000200044 0.000069871 4 1 -0.000518191 -0.000240006 0.000130134 5 6 -0.001397751 0.000107777 0.000018941 6 6 0.000392800 -0.000314034 -0.000088462 7 1 -0.000082460 0.000653059 0.000321760 8 1 0.000025687 0.000096263 -0.000599408 9 6 0.000063656 -0.000498986 0.000417791 10 1 -0.000303788 -0.000026238 0.000960430 11 6 -0.000063018 0.000362898 -0.000105971 12 1 -0.000105406 0.000661526 0.000157103 13 1 0.000163868 0.000153163 -0.000661867 14 1 0.000534756 -0.000131025 0.000198953 15 6 0.000379141 0.000236147 -0.000194642 16 1 0.000948557 -0.000325144 0.000135242 17 1 -0.000145648 0.000039817 -0.000640438 18 1 -0.000308356 -0.000446218 0.000087535 19 8 0.000140604 -0.001017703 -0.000804727 20 8 0.000237266 0.001061253 0.000400170 21 8 0.000458325 -0.000928054 -0.000149876 22 8 -0.000795584 0.001877001 -0.001852031 23 1 -0.000590871 -0.001461177 0.001183819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877001 RMS 0.000604743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948434 RMS 0.000511299 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-04 DEPred=-3.38D-04 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 7.5756D-01 5.2522D-01 Trust test= 7.20D-01 RLast= 1.75D-01 DXMaxT set to 5.25D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00289 0.00307 0.00398 0.00407 Eigenvalues --- 0.00429 0.00449 0.01160 0.03067 0.03418 Eigenvalues --- 0.04386 0.04764 0.04973 0.05607 0.05643 Eigenvalues --- 0.05668 0.05715 0.05751 0.05773 0.06256 Eigenvalues --- 0.07178 0.07453 0.09030 0.12725 0.14845 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.16065 0.16425 Eigenvalues --- 0.16924 0.17011 0.19826 0.22199 0.24372 Eigenvalues --- 0.25436 0.28287 0.29233 0.29653 0.29764 Eigenvalues --- 0.30298 0.32569 0.33948 0.34009 0.34097 Eigenvalues --- 0.34121 0.34165 0.34203 0.34219 0.34242 Eigenvalues --- 0.34336 0.34410 0.34462 0.36239 0.37962 Eigenvalues --- 0.40216 0.53885 0.59930 RFO step: Lambda=-2.35005796D-04 EMin= 2.25197787D-03 Quartic linear search produced a step of -0.20826. Iteration 1 RMS(Cart)= 0.03024961 RMS(Int)= 0.00114588 Iteration 2 RMS(Cart)= 0.00121232 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 0.00050 0.00037 -0.00021 0.00016 2.05533 R2 2.05654 0.00063 0.00049 -0.00025 0.00024 2.05678 R3 2.05667 0.00057 0.00036 -0.00004 0.00032 2.05699 R4 2.86408 0.00120 -0.00050 0.00390 0.00339 2.86747 R5 2.89047 0.00016 -0.00141 0.00364 0.00222 2.89269 R6 2.86370 0.00079 -0.00044 0.00267 0.00223 2.86594 R7 2.81528 -0.00024 0.00152 -0.00584 -0.00432 2.81096 R8 2.05897 0.00070 0.00044 0.00008 0.00052 2.05948 R9 2.06195 0.00060 0.00029 0.00028 0.00056 2.06252 R10 2.87654 -0.00052 -0.00076 -0.00004 -0.00079 2.87575 R11 2.06522 0.00098 0.00025 0.00128 0.00153 2.06675 R12 2.86521 0.00122 0.00005 0.00246 0.00250 2.86771 R13 2.69472 0.00036 0.00082 -0.00228 -0.00146 2.69326 R14 2.05801 0.00066 0.00041 0.00001 0.00042 2.05843 R15 2.05845 0.00068 0.00035 0.00023 0.00058 2.05904 R16 2.05326 0.00058 0.00032 0.00009 0.00041 2.05367 R17 2.05194 0.00100 0.00055 0.00040 0.00095 2.05289 R18 2.05690 0.00064 0.00034 0.00018 0.00051 2.05741 R19 2.05746 0.00053 0.00031 0.00002 0.00032 2.05778 R20 2.44674 0.00100 0.00224 -0.00611 -0.00386 2.44288 R21 2.69869 -0.00158 0.00312 -0.01361 -0.01049 2.68820 R22 1.81402 0.00195 0.00086 -0.00020 0.00066 1.81468 A1 1.90247 -0.00011 -0.00001 -0.00029 -0.00029 1.90218 A2 1.89959 -0.00023 0.00009 -0.00130 -0.00121 1.89837 A3 1.93802 0.00048 -0.00038 0.00324 0.00286 1.94089 A4 1.88844 0.00013 0.00055 -0.00079 -0.00024 1.88820 A5 1.91464 -0.00020 -0.00015 -0.00067 -0.00082 1.91382 A6 1.91986 -0.00008 -0.00007 -0.00031 -0.00038 1.91948 A7 1.98603 -0.00003 -0.00079 -0.00023 -0.00105 1.98498 A8 1.95819 0.00015 0.00100 -0.00295 -0.00198 1.95621 A9 1.87828 0.00021 0.00018 0.00407 0.00425 1.88252 A10 1.98707 -0.00044 0.00015 -0.00521 -0.00507 1.98200 A11 1.85618 -0.00011 -0.00054 0.00157 0.00104 1.85721 A12 1.77923 0.00029 0.00000 0.00431 0.00432 1.78355 A13 1.86860 0.00066 0.00067 0.00264 0.00331 1.87191 A14 1.90604 0.00050 0.00022 -0.00080 -0.00059 1.90545 A15 2.04910 -0.00175 -0.00266 0.00017 -0.00249 2.04661 A16 1.87329 -0.00024 0.00073 -0.00050 0.00023 1.87352 A17 1.85363 0.00049 0.00063 0.00138 0.00201 1.85564 A18 1.90504 0.00044 0.00068 -0.00275 -0.00207 1.90297 A19 1.92055 0.00001 0.00075 -0.00243 -0.00168 1.91887 A20 1.94286 0.00060 0.00007 0.00126 0.00134 1.94420 A21 1.86005 -0.00127 -0.00282 0.00026 -0.00257 1.85749 A22 1.91061 -0.00019 0.00145 -0.00169 -0.00024 1.91037 A23 1.88392 0.00026 0.00028 0.00088 0.00116 1.88508 A24 1.94451 0.00057 0.00018 0.00172 0.00190 1.94641 A25 1.91869 0.00029 0.00008 0.00129 0.00137 1.92006 A26 1.92542 0.00019 0.00024 0.00015 0.00039 1.92582 A27 1.93011 -0.00018 -0.00076 0.00102 0.00026 1.93037 A28 1.89722 -0.00018 0.00018 -0.00082 -0.00064 1.89658 A29 1.89280 -0.00006 0.00022 -0.00086 -0.00064 1.89215 A30 1.89890 -0.00007 0.00006 -0.00085 -0.00079 1.89811 A31 1.91431 -0.00026 -0.00062 0.00015 -0.00047 1.91385 A32 1.92877 0.00019 -0.00002 0.00101 0.00098 1.92976 A33 1.92624 0.00018 0.00005 0.00074 0.00079 1.92703 A34 1.89028 0.00001 0.00016 -0.00049 -0.00034 1.88994 A35 1.90614 0.00001 0.00020 -0.00059 -0.00039 1.90575 A36 1.89753 -0.00014 0.00025 -0.00086 -0.00061 1.89692 A37 1.98599 -0.00081 -0.00340 0.00666 0.00326 1.98925 A38 1.88558 -0.00048 -0.00404 0.00975 0.00570 1.89129 A39 1.76313 -0.00020 -0.00510 0.01341 0.00831 1.77144 D1 0.86946 0.00021 0.00396 -0.00295 0.00101 0.87048 D2 -3.12590 -0.00031 0.00438 -0.01341 -0.00903 -3.13493 D3 -1.18249 0.00023 0.00498 -0.00746 -0.00248 -1.18497 D4 -1.23457 0.00018 0.00432 -0.00424 0.00008 -1.23449 D5 1.05325 -0.00034 0.00473 -0.01469 -0.00996 1.04329 D6 2.99666 0.00020 0.00533 -0.00875 -0.00341 2.99325 D7 2.97333 0.00019 0.00378 -0.00268 0.00110 2.97443 D8 -1.02203 -0.00034 0.00420 -0.01313 -0.00894 -1.03097 D9 0.92138 0.00021 0.00480 -0.00719 -0.00239 0.91899 D10 -1.31609 0.00012 0.00941 0.01492 0.02433 -1.29176 D11 2.94413 -0.00020 0.00807 0.01450 0.02258 2.96671 D12 0.76447 0.00013 0.00903 0.01884 0.02787 0.79234 D13 2.69356 0.00035 0.00858 0.02439 0.03296 2.72652 D14 0.67059 0.00003 0.00724 0.02397 0.03121 0.70180 D15 -1.50907 0.00037 0.00819 0.02831 0.03650 -1.47257 D16 0.74859 0.00028 0.00882 0.02084 0.02966 0.77825 D17 -1.27437 -0.00004 0.00749 0.02042 0.02790 -1.24647 D18 2.82915 0.00030 0.00844 0.02476 0.03320 2.86235 D19 -1.15749 0.00020 -0.00084 -0.00232 -0.00316 -1.16065 D20 3.04286 0.00024 -0.00063 -0.00243 -0.00306 3.03980 D21 0.94338 0.00017 -0.00096 -0.00248 -0.00345 0.93994 D22 1.12980 -0.00011 -0.00089 -0.01026 -0.01114 1.11865 D23 -0.95303 -0.00008 -0.00069 -0.01037 -0.01105 -0.96408 D24 -3.05251 -0.00015 -0.00102 -0.01042 -0.01143 -3.06394 D25 3.12100 -0.00026 -0.00147 -0.00815 -0.00962 3.11138 D26 1.03817 -0.00023 -0.00126 -0.00826 -0.00952 1.02865 D27 -1.06131 -0.00030 -0.00159 -0.00832 -0.00991 -1.07122 D28 1.00363 0.00023 0.00654 0.08957 0.09610 1.09973 D29 -1.13079 0.00022 0.00768 0.08674 0.09442 -1.03638 D30 3.06632 0.00062 0.00773 0.08995 0.09769 -3.11917 D31 -0.96931 -0.00002 0.00201 -0.02099 -0.01898 -0.98829 D32 -3.09069 -0.00018 -0.00038 -0.01804 -0.01843 -3.10912 D33 1.06898 -0.00041 0.00115 -0.02106 -0.01990 1.04908 D34 1.11917 0.00010 0.00167 -0.01642 -0.01474 1.10443 D35 -1.00221 -0.00006 -0.00072 -0.01347 -0.01419 -1.01640 D36 -3.12573 -0.00029 0.00082 -0.01648 -0.01566 -3.14139 D37 3.13372 0.00029 0.00319 -0.01762 -0.01443 3.11929 D38 1.01234 0.00013 0.00080 -0.01468 -0.01388 0.99846 D39 -1.11119 -0.00011 0.00234 -0.01769 -0.01535 -1.12654 D40 1.09597 0.00040 0.00312 -0.00562 -0.00250 1.09347 D41 -0.99613 0.00031 0.00270 -0.00552 -0.00282 -0.99895 D42 -3.09765 0.00039 0.00297 -0.00522 -0.00226 -3.09991 D43 -1.03119 0.00012 0.00114 -0.00225 -0.00110 -1.03229 D44 -3.12329 0.00004 0.00072 -0.00215 -0.00142 -3.12471 D45 1.05837 0.00012 0.00099 -0.00185 -0.00086 1.05751 D46 -3.11358 -0.00043 -0.00027 -0.00333 -0.00359 -3.11717 D47 1.07751 -0.00052 -0.00069 -0.00323 -0.00391 1.07360 D48 -1.02401 -0.00044 -0.00042 -0.00293 -0.00335 -1.02736 D49 -3.02712 0.00025 -0.00173 0.00547 0.00373 -3.02339 D50 -0.96460 -0.00027 -0.00220 0.00321 0.00101 -0.96359 D51 1.13358 0.00000 -0.00012 0.00274 0.00263 1.13621 D52 2.01733 -0.00050 0.01327 -0.11589 -0.10262 1.91471 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.151303 0.001800 NO RMS Displacement 0.030291 0.001200 NO Predicted change in Energy=-1.411337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.216739 0.113079 2.053263 2 6 0 -1.150225 -0.766589 1.417097 3 1 0 -0.237195 -1.308512 1.656497 4 1 0 -1.996874 -1.417020 1.629194 5 6 0 -1.146061 -0.383126 -0.051045 6 6 0 -0.133389 0.710713 -0.399180 7 1 0 -0.529873 1.651499 -0.017793 8 1 0 -0.064226 0.802916 -1.484513 9 6 0 1.268106 0.572228 0.177407 10 1 0 1.217647 0.501492 1.267629 11 6 0 2.145819 1.747064 -0.212813 12 1 0 1.739321 2.669409 0.200166 13 1 0 2.192345 1.841318 -1.297327 14 1 0 3.154281 1.614738 0.169983 15 6 0 -1.063160 -1.596545 -0.957016 16 1 0 -0.098724 -2.080678 -0.832020 17 1 0 -1.165149 -1.302576 -2.000339 18 1 0 -1.853574 -2.305537 -0.715471 19 8 0 -2.488179 0.165633 -0.383051 20 8 0 -2.787195 1.246858 0.259330 21 8 0 1.788945 -0.657523 -0.320257 22 8 0 3.035983 -0.906721 0.317242 23 1 0 2.815555 -1.648866 0.885384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087634 0.000000 3 H 1.771399 1.088402 0.000000 4 H 1.769082 1.088513 1.763233 0.000000 5 C 2.163176 1.517400 2.144313 2.148494 0.000000 6 C 2.746869 2.552497 2.883376 3.480535 1.530747 7 H 2.669792 2.879392 3.413293 3.778950 2.126145 8 H 3.784181 3.473051 3.788666 4.284672 2.152183 9 C 3.147079 3.029453 2.826804 4.089607 2.606356 10 H 2.587338 2.690203 2.354548 3.760926 2.847554 11 C 4.371705 4.454096 4.302281 5.528682 3.924328 12 H 4.325168 4.651503 4.674545 5.718407 4.207910 13 H 5.082825 5.034089 4.954712 6.060598 4.200752 14 H 4.990745 5.074917 4.717756 6.152662 4.746920 15 C 3.465282 2.516509 2.756017 2.755455 1.516589 16 H 3.793071 2.809094 2.609239 3.178205 2.142082 17 H 4.294000 3.459245 3.772742 3.725369 2.155342 18 H 3.731106 2.722298 3.038580 2.511464 2.153532 19 O 2.748626 2.428928 3.376357 2.606780 1.487496 20 O 2.640073 2.841490 3.870981 3.097964 2.333774 21 O 3.906605 3.415995 2.904580 4.325462 2.960072 22 O 4.705253 4.330549 3.559316 5.226019 4.230754 23 H 4.552778 4.097383 3.166976 4.875088 4.263027 6 7 8 9 10 6 C 0.000000 7 H 1.089832 0.000000 8 H 1.091436 1.757324 0.000000 9 C 1.521781 2.106100 2.142499 0.000000 10 H 2.155765 2.455331 3.050957 1.093679 0.000000 11 C 2.510686 2.684491 2.718995 1.517528 2.145847 12 H 2.775383 2.496575 3.094305 2.149589 2.472142 13 H 2.737512 3.013919 2.491070 2.153984 3.053550 14 H 3.456874 3.689119 3.708800 2.155119 2.488914 15 C 2.549332 3.422912 2.652082 3.380131 3.814824 16 H 2.824962 3.844216 2.956696 3.150408 3.578960 17 H 2.771565 3.613949 2.431297 3.765394 4.428543 18 H 3.486666 4.230493 3.668198 4.338622 4.609175 19 O 2.417107 2.485191 2.737681 3.819569 4.070711 20 O 2.786355 2.309986 3.263837 4.111849 4.196546 21 O 2.360861 3.286332 2.631087 1.425212 2.047212 22 O 3.629637 4.401370 3.972465 2.309163 2.488502 23 H 3.989234 4.785397 4.463271 2.798051 2.706190 11 12 13 14 15 11 C 0.000000 12 H 1.089272 0.000000 13 H 1.089596 1.770156 0.000000 14 H 1.086755 1.765036 1.769084 0.000000 15 C 4.693730 5.233673 4.746896 5.419342 0.000000 16 H 4.480290 5.196840 4.565912 5.024156 1.086345 17 H 4.843352 5.390254 4.653070 5.646104 1.088735 18 H 5.715889 6.204626 5.822750 6.421152 1.088930 19 O 4.899372 4.947807 5.054811 5.851760 2.337817 20 O 4.980739 4.745156 5.250941 5.953525 3.540725 21 O 2.433298 3.367756 2.713227 2.695857 3.069483 22 O 2.848846 3.805752 3.297010 2.528524 4.347707 23 H 3.631380 4.502811 4.163413 3.358221 4.294368 16 17 18 19 20 16 H 0.000000 17 H 1.762859 0.000000 18 H 1.773032 1.769391 0.000000 19 O 3.310133 2.553756 2.572919 0.000000 20 O 4.414908 3.773162 3.800184 1.292714 0.000000 21 O 2.418794 3.459110 4.017473 4.356067 4.990356 22 O 3.539119 4.814290 5.189504 5.670689 6.208918 23 H 3.410126 4.928825 4.979429 5.747254 6.337821 21 22 23 21 O 0.000000 22 O 1.422536 0.000000 23 H 1.868224 0.960288 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.212758 0.080602 2.052250 2 6 0 -1.145677 -0.787901 1.400981 3 1 0 -0.231473 -1.332382 1.629867 4 1 0 -1.991012 -1.443245 1.602958 5 6 0 -1.144044 -0.379271 -0.060361 6 6 0 -0.133571 0.722019 -0.390952 7 1 0 -0.531052 1.655474 0.007049 8 1 0 -0.065975 0.832962 -1.474628 9 6 0 1.268896 0.575912 0.181376 10 1 0 1.219976 0.486380 1.270285 11 6 0 2.144227 1.758692 -0.189729 12 1 0 1.736802 2.673151 0.239554 13 1 0 2.189183 1.871636 -1.272522 14 1 0 3.153398 1.621439 0.189445 15 6 0 -1.060398 -1.576815 -0.987148 16 1 0 -0.095030 -2.061466 -0.871723 17 1 0 -1.164220 -1.265134 -2.025136 18 1 0 -1.849366 -2.291126 -0.756806 19 8 0 -2.487467 0.172943 -0.381171 20 8 0 -2.787363 1.242490 0.280071 21 8 0 1.791040 -0.644267 -0.338007 22 8 0 3.039306 -0.902365 0.293519 23 1 0 2.820803 -1.654514 0.849110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1845313 0.7815845 0.6774079 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.2772682490 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.2615226287 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004275 0.000683 -0.001213 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185359458 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000104818 0.000661213 0.000379139 2 6 -0.000430368 0.000452811 -0.000346578 3 1 0.000497558 -0.000137466 0.000150527 4 1 -0.000401828 -0.000292554 0.000076371 5 6 0.001271936 0.000688048 -0.000804053 6 6 0.000538814 -0.000345348 -0.000027599 7 1 -0.000077698 0.000170982 0.000070537 8 1 -0.000208564 -0.000093702 -0.000493958 9 6 -0.000236945 0.000453059 0.000581072 10 1 -0.000143313 -0.000062442 0.000725834 11 6 -0.000185813 -0.000009638 -0.000018583 12 1 -0.000192451 0.000439816 0.000153205 13 1 0.000040038 0.000037019 -0.000453517 14 1 0.000412252 -0.000232749 0.000177325 15 6 -0.000268751 -0.000033361 0.000074902 16 1 0.000174628 -0.000080807 0.000113367 17 1 -0.000087912 0.000150137 -0.000363331 18 1 -0.000448850 -0.000354862 0.000042103 19 8 0.000132642 -0.002691189 -0.001895088 20 8 -0.000759200 0.002052087 0.002393936 21 8 -0.000423844 -0.001001845 -0.000779425 22 8 0.001631011 0.001664658 -0.000842631 23 1 -0.000728523 -0.001433868 0.001086443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691189 RMS 0.000768225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003080134 RMS 0.000479874 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 3.52D-06 DEPred=-1.41D-04 R=-2.50D-02 Trust test=-2.50D-02 RLast= 2.24D-01 DXMaxT set to 2.63D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00240 0.00268 0.00338 0.00399 0.00419 Eigenvalues --- 0.00426 0.00696 0.01188 0.03126 0.03478 Eigenvalues --- 0.04372 0.04763 0.04975 0.05590 0.05639 Eigenvalues --- 0.05661 0.05704 0.05750 0.05783 0.06234 Eigenvalues --- 0.07303 0.07805 0.09038 0.12698 0.14087 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16045 0.16073 0.16528 Eigenvalues --- 0.16975 0.17466 0.19906 0.21678 0.23791 Eigenvalues --- 0.25508 0.28137 0.29030 0.29652 0.29763 Eigenvalues --- 0.30151 0.32618 0.33972 0.34029 0.34099 Eigenvalues --- 0.34131 0.34164 0.34204 0.34221 0.34243 Eigenvalues --- 0.34337 0.34423 0.34510 0.35393 0.38384 Eigenvalues --- 0.39927 0.53767 0.61628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.50984866D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49547 0.50453 Iteration 1 RMS(Cart)= 0.01923049 RMS(Int)= 0.00068532 Iteration 2 RMS(Cart)= 0.00067144 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05533 0.00076 -0.00008 0.00124 0.00116 2.05649 R2 2.05678 0.00052 -0.00012 0.00107 0.00095 2.05773 R3 2.05699 0.00050 -0.00016 0.00108 0.00092 2.05791 R4 2.86747 0.00008 -0.00171 0.00276 0.00105 2.86852 R5 2.89269 -0.00006 -0.00112 0.00140 0.00028 2.89297 R6 2.86594 0.00030 -0.00113 0.00219 0.00106 2.86700 R7 2.81096 0.00022 0.00218 -0.00206 0.00012 2.81108 R8 2.05948 0.00020 -0.00026 0.00091 0.00065 2.06013 R9 2.06252 0.00047 -0.00028 0.00119 0.00091 2.06342 R10 2.87575 0.00041 0.00040 -0.00004 0.00036 2.87611 R11 2.06675 0.00073 -0.00077 0.00220 0.00143 2.06818 R12 2.86771 0.00026 -0.00126 0.00252 0.00125 2.86897 R13 2.69326 0.00102 0.00074 0.00048 0.00121 2.69447 R14 2.05843 0.00050 -0.00021 0.00118 0.00097 2.05940 R15 2.05904 0.00046 -0.00029 0.00123 0.00093 2.05997 R16 2.05367 0.00047 -0.00021 0.00109 0.00089 2.05456 R17 2.05289 0.00021 -0.00048 0.00128 0.00081 2.05370 R18 2.05741 0.00040 -0.00026 0.00110 0.00084 2.05825 R19 2.05778 0.00057 -0.00016 0.00113 0.00097 2.05875 R20 2.44288 0.00308 0.00195 0.00024 0.00219 2.44506 R21 2.68820 0.00086 0.00529 -0.00532 -0.00003 2.68818 R22 1.81468 0.00192 -0.00033 0.00251 0.00218 1.81686 A1 1.90218 0.00002 0.00015 -0.00032 -0.00017 1.90200 A2 1.89837 0.00004 0.00061 -0.00099 -0.00037 1.89800 A3 1.94089 -0.00014 -0.00144 0.00165 0.00021 1.94109 A4 1.88820 0.00005 0.00012 0.00032 0.00044 1.88864 A5 1.91382 0.00004 0.00041 -0.00045 -0.00003 1.91379 A6 1.91948 -0.00001 0.00019 -0.00026 -0.00007 1.91942 A7 1.98498 -0.00047 0.00053 -0.00196 -0.00142 1.98356 A8 1.95621 0.00058 0.00100 -0.00003 0.00098 1.95718 A9 1.88252 -0.00068 -0.00214 -0.00028 -0.00242 1.88010 A10 1.98200 0.00002 0.00256 -0.00248 0.00009 1.98208 A11 1.85721 0.00081 -0.00052 0.00305 0.00252 1.85974 A12 1.78355 -0.00026 -0.00218 0.00257 0.00039 1.78394 A13 1.87191 0.00003 -0.00167 0.00195 0.00027 1.87219 A14 1.90545 -0.00013 0.00030 -0.00028 0.00002 1.90547 A15 2.04661 -0.00014 0.00126 -0.00297 -0.00171 2.04490 A16 1.87352 -0.00001 -0.00012 0.00047 0.00035 1.87387 A17 1.85564 -0.00011 -0.00101 0.00070 -0.00031 1.85533 A18 1.90297 0.00037 0.00104 0.00045 0.00150 1.90447 A19 1.91887 -0.00002 0.00085 -0.00095 -0.00010 1.91877 A20 1.94420 -0.00016 -0.00067 0.00063 -0.00004 1.94416 A21 1.85749 0.00029 0.00129 -0.00238 -0.00108 1.85641 A22 1.91037 0.00010 0.00012 0.00039 0.00051 1.91088 A23 1.88508 0.00002 -0.00059 0.00137 0.00078 1.88586 A24 1.94641 -0.00021 -0.00096 0.00088 -0.00008 1.94633 A25 1.92006 0.00008 -0.00069 0.00140 0.00071 1.92077 A26 1.92582 0.00004 -0.00020 0.00051 0.00031 1.92613 A27 1.93037 -0.00025 -0.00013 -0.00076 -0.00089 1.92948 A28 1.89658 -0.00002 0.00032 -0.00038 -0.00006 1.89652 A29 1.89215 0.00010 0.00032 -0.00014 0.00019 1.89234 A30 1.89811 0.00006 0.00040 -0.00066 -0.00026 1.89786 A31 1.91385 -0.00008 0.00024 -0.00067 -0.00044 1.91341 A32 1.92976 -0.00007 -0.00050 0.00058 0.00008 1.92984 A33 1.92703 0.00008 -0.00040 0.00082 0.00042 1.92745 A34 1.88994 0.00009 0.00017 0.00003 0.00020 1.89014 A35 1.90575 0.00002 0.00020 -0.00016 0.00004 1.90579 A36 1.89692 -0.00003 0.00031 -0.00061 -0.00029 1.89662 A37 1.98925 -0.00092 -0.00165 -0.00006 -0.00171 1.98754 A38 1.89129 -0.00049 -0.00288 0.00211 -0.00076 1.89052 A39 1.77144 -0.00052 -0.00419 0.00314 -0.00105 1.77039 D1 0.87048 0.00009 -0.00051 0.00529 0.00478 0.87526 D2 -3.13493 0.00022 0.00455 -0.00004 0.00451 -3.13041 D3 -1.18497 -0.00018 0.00125 0.00285 0.00410 -1.18087 D4 -1.23449 0.00013 -0.00004 0.00493 0.00489 -1.22960 D5 1.04329 0.00026 0.00503 -0.00041 0.00462 1.04791 D6 2.99325 -0.00014 0.00172 0.00249 0.00421 2.99746 D7 2.97443 0.00004 -0.00056 0.00496 0.00440 2.97883 D8 -1.03097 0.00018 0.00451 -0.00038 0.00413 -1.02684 D9 0.91899 -0.00022 0.00121 0.00252 0.00372 0.92271 D10 -1.29176 0.00028 -0.01228 0.00845 -0.00383 -1.29558 D11 2.96671 0.00034 -0.01139 0.00699 -0.00440 2.96231 D12 0.79234 0.00007 -0.01406 0.00894 -0.00513 0.78721 D13 2.72652 -0.00013 -0.01663 0.01265 -0.00398 2.72254 D14 0.70180 -0.00007 -0.01574 0.01119 -0.00455 0.69724 D15 -1.47257 -0.00034 -0.01842 0.01313 -0.00528 -1.47785 D16 0.77825 -0.00030 -0.01496 0.00900 -0.00597 0.77229 D17 -1.24647 -0.00024 -0.01408 0.00754 -0.00654 -1.25301 D18 2.86235 -0.00052 -0.01675 0.00948 -0.00727 2.85508 D19 -1.16065 -0.00017 0.00159 -0.00270 -0.00110 -1.16175 D20 3.03980 -0.00019 0.00154 -0.00266 -0.00111 3.03868 D21 0.93994 -0.00015 0.00174 -0.00281 -0.00107 0.93887 D22 1.11865 -0.00029 0.00562 -0.00776 -0.00214 1.11651 D23 -0.96408 -0.00030 0.00557 -0.00772 -0.00215 -0.96623 D24 -3.06394 -0.00027 0.00577 -0.00788 -0.00211 -3.06605 D25 3.11138 0.00052 0.00485 -0.00377 0.00108 3.11246 D26 1.02865 0.00050 0.00480 -0.00374 0.00106 1.02971 D27 -1.07122 0.00054 0.00500 -0.00389 0.00111 -1.07011 D28 1.09973 -0.00094 -0.04849 -0.03613 -0.08462 1.01512 D29 -1.03638 -0.00046 -0.04764 -0.03538 -0.08302 -1.11939 D30 -3.11917 -0.00069 -0.04929 -0.03505 -0.08434 3.07967 D31 -0.98829 0.00004 0.00958 -0.00867 0.00091 -0.98738 D32 -3.10912 0.00004 0.00930 -0.00893 0.00036 -3.10875 D33 1.04908 0.00020 0.01004 -0.00885 0.00118 1.05026 D34 1.10443 -0.00010 0.00744 -0.00750 -0.00006 1.10437 D35 -1.01640 -0.00010 0.00716 -0.00777 -0.00060 -1.01700 D36 -3.14139 0.00007 0.00790 -0.00769 0.00021 -3.14118 D37 3.11929 0.00001 0.00728 -0.00636 0.00092 3.12021 D38 0.99846 0.00002 0.00700 -0.00663 0.00038 0.99883 D39 -1.12654 0.00018 0.00775 -0.00655 0.00120 -1.12534 D40 1.09347 -0.00005 0.00126 -0.00065 0.00061 1.09408 D41 -0.99895 -0.00010 0.00142 -0.00139 0.00003 -0.99892 D42 -3.09991 -0.00003 0.00114 -0.00041 0.00073 -3.09918 D43 -1.03229 0.00002 0.00056 -0.00014 0.00041 -1.03188 D44 -3.12471 -0.00002 0.00072 -0.00088 -0.00016 -3.12488 D45 1.05751 0.00004 0.00043 0.00010 0.00053 1.05804 D46 -3.11717 0.00007 0.00181 -0.00265 -0.00084 -3.11801 D47 1.07360 0.00002 0.00197 -0.00339 -0.00142 1.07219 D48 -1.02736 0.00008 0.00169 -0.00241 -0.00072 -1.02808 D49 -3.02339 -0.00025 -0.00188 -0.00356 -0.00544 -3.02883 D50 -0.96359 -0.00012 -0.00051 -0.00522 -0.00573 -0.96932 D51 1.13621 -0.00011 -0.00132 -0.00332 -0.00465 1.13156 D52 1.91471 -0.00012 0.05178 -0.08661 -0.03483 1.87988 Item Value Threshold Converged? Maximum Force 0.003080 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.129842 0.001800 NO RMS Displacement 0.019213 0.001200 NO Predicted change in Energy=-1.118117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.216643 0.120828 2.045966 2 6 0 -1.148261 -0.760046 1.410617 3 1 0 -0.233642 -1.299870 1.650985 4 1 0 -1.994193 -1.411871 1.623793 5 6 0 -1.144832 -0.378698 -0.058652 6 6 0 -0.129040 0.712194 -0.407594 7 1 0 -0.524540 1.655359 -0.030103 8 1 0 -0.056453 0.800566 -1.493505 9 6 0 1.269671 0.571448 0.175673 10 1 0 1.214022 0.503676 1.266590 11 6 0 2.152838 1.743053 -0.214535 12 1 0 1.747909 2.668600 0.194159 13 1 0 2.204592 1.834095 -1.299581 14 1 0 3.159590 1.607797 0.173041 15 6 0 -1.065727 -1.593254 -0.964377 16 1 0 -0.101329 -2.078748 -0.840678 17 1 0 -1.169408 -1.299722 -2.008121 18 1 0 -1.857047 -2.301404 -0.721022 19 8 0 -2.487341 0.171617 -0.386770 20 8 0 -2.822126 1.196834 0.328039 21 8 0 1.788471 -0.661618 -0.317733 22 8 0 3.035481 -0.909300 0.320382 23 1 0 2.805447 -1.628283 0.915792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088248 0.000000 3 H 1.772198 1.088905 0.000000 4 H 1.769740 1.088999 1.764319 0.000000 5 C 2.164279 1.517957 2.145154 2.149298 0.000000 6 C 2.748190 2.551900 2.880467 3.480945 1.530894 7 H 2.672800 2.880779 3.412339 3.781951 2.126726 8 H 3.786283 3.472965 3.785636 4.285704 2.152681 9 C 3.143694 3.023964 2.817504 4.084533 2.605285 10 H 2.581111 2.682931 2.344413 3.753606 2.845882 11 C 4.369769 4.450155 4.293580 5.525474 3.924379 12 H 4.325379 4.650074 4.668795 5.718166 4.209262 13 H 5.082600 5.031538 4.946975 6.059060 4.201785 14 H 4.987018 5.069109 4.706684 6.146914 4.746356 15 C 3.467423 2.518263 2.760173 2.755644 1.517149 16 H 3.796679 2.811294 2.613912 3.178250 2.142577 17 H 4.296023 3.461137 3.776865 3.726077 2.156228 18 H 3.732766 2.724343 3.043834 2.511620 2.154712 19 O 2.745079 2.427290 3.375926 2.606337 1.487561 20 O 2.585853 2.793417 3.831966 3.028166 2.333483 21 O 3.902564 3.409000 2.893468 4.317517 2.958283 22 O 4.703122 4.326036 3.551086 5.220064 4.230865 23 H 4.529226 4.078050 3.143951 4.856402 4.256256 6 7 8 9 10 6 C 0.000000 7 H 1.090174 0.000000 8 H 1.091916 1.758215 0.000000 9 C 1.521973 2.106276 2.144121 0.000000 10 H 2.156429 2.455684 3.052929 1.094436 0.000000 11 C 2.511357 2.685155 2.721215 1.518191 2.147362 12 H 2.777151 2.498194 3.097334 2.151069 2.474276 13 H 2.738639 3.015241 2.493614 2.155164 3.055565 14 H 3.457504 3.690033 3.711055 2.155417 2.490014 15 C 2.549996 3.423337 2.651223 3.382267 3.817275 16 H 2.824480 3.844437 2.952736 3.152166 3.583244 17 H 2.773420 3.613988 2.432018 3.770854 4.433590 18 H 3.487982 4.231893 3.668935 4.339781 4.609831 19 O 2.419554 2.486221 2.744023 3.819862 4.067426 20 O 2.833504 2.370109 3.335266 4.142116 4.201409 21 O 2.360569 3.286508 2.631381 1.425853 2.048898 22 O 3.629516 4.401597 3.971634 2.309035 2.491891 23 H 3.980000 4.771356 4.460324 2.783021 2.683457 11 12 13 14 15 11 C 0.000000 12 H 1.089787 0.000000 13 H 1.090088 1.770936 0.000000 14 H 1.087225 1.765954 1.769703 0.000000 15 C 4.695995 5.236617 4.749113 5.421601 0.000000 16 H 4.481014 5.198835 4.564888 5.025120 1.086771 17 H 4.848995 5.395216 4.659047 5.652554 1.089180 18 H 5.717809 6.207592 5.825289 6.422449 1.089443 19 O 4.902075 4.950732 5.060761 5.853532 2.338672 20 O 5.034185 4.803045 5.321949 5.997820 3.541168 21 O 2.434307 3.369574 2.713994 2.696492 3.071245 22 O 2.846079 3.804621 3.292548 2.524458 4.351816 23 H 3.615168 4.483564 4.154151 3.339058 4.303749 16 17 18 19 20 16 H 0.000000 17 H 1.763690 0.000000 18 H 1.773821 1.769982 0.000000 19 O 3.311077 2.555497 2.573874 0.000000 20 O 4.415663 3.797619 3.777509 1.293871 0.000000 21 O 2.419313 3.466070 4.017629 4.356790 5.012831 22 O 3.543337 4.822390 5.192235 5.671861 6.224742 23 H 3.425996 4.945371 4.987094 5.740202 6.324264 21 22 23 21 O 0.000000 22 O 1.422522 0.000000 23 H 1.868226 0.961440 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.219321 0.117506 2.034541 2 6 0 -1.149957 -0.759319 1.393721 3 1 0 -0.236755 -1.301796 1.633504 4 1 0 -1.997342 -1.411484 1.599970 5 6 0 -1.141374 -0.368471 -0.073029 6 6 0 -0.123173 0.723425 -0.411654 7 1 0 -0.518754 1.664605 -0.029326 8 1 0 -0.047007 0.818737 -1.496733 9 6 0 1.273497 0.577211 0.175149 10 1 0 1.214279 0.502445 1.265421 11 6 0 2.159303 1.750246 -0.204643 12 1 0 1.754172 2.673618 0.208744 13 1 0 2.214635 1.848248 -1.288905 14 1 0 3.164648 1.611264 0.185260 15 6 0 -1.060819 -1.577234 -0.986345 16 1 0 -0.097401 -2.064687 -0.862717 17 1 0 -1.160812 -1.276826 -2.028491 18 1 0 -1.853757 -2.285985 -0.750108 19 8 0 -2.482171 0.185582 -0.401857 20 8 0 -2.818018 1.206555 0.318507 21 8 0 1.792404 -0.653263 -0.324577 22 8 0 3.037070 -0.906582 0.315896 23 1 0 2.804277 -1.629125 0.905900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1984942 0.7766549 0.6764733 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.0649595454 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.0491987808 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002962 0.000798 0.000372 Ang= 0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185446802 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000035524 0.000103715 0.000002123 2 6 0.000170378 0.000135830 -0.000056251 3 1 0.000149472 -0.000114118 0.000002273 4 1 -0.000127659 -0.000091260 0.000001239 5 6 0.000198120 -0.000315766 0.000479471 6 6 -0.000415494 0.000028762 -0.000175437 7 1 -0.000173006 0.000249134 0.000105922 8 1 -0.000095610 -0.000001060 -0.000102971 9 6 -0.000018608 0.000670798 0.000217940 10 1 -0.000091476 -0.000013358 0.000211354 11 6 -0.000109484 -0.000050099 0.000032925 12 1 -0.000102513 0.000113346 0.000056933 13 1 -0.000017492 -0.000028590 -0.000125360 14 1 0.000101227 -0.000129179 0.000054519 15 6 -0.000186110 0.000003960 0.000069149 16 1 -0.000028294 0.000062873 -0.000000737 17 1 -0.000061929 0.000094459 -0.000133939 18 1 -0.000159963 -0.000052250 0.000031706 19 8 0.000319373 -0.001890927 -0.001747038 20 8 0.000138329 0.001762196 0.001214105 21 8 -0.000230038 -0.000360139 -0.000388023 22 8 0.000968339 0.000528255 -0.000265371 23 1 -0.000192036 -0.000706581 0.000515469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890927 RMS 0.000471097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030086 RMS 0.000317897 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.73D-05 DEPred=-1.12D-04 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.4165D-01 4.5476D-01 Trust test= 7.81D-01 RLast= 1.52D-01 DXMaxT set to 4.42D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00228 0.00320 0.00397 0.00406 0.00419 Eigenvalues --- 0.00447 0.00871 0.01169 0.03138 0.03825 Eigenvalues --- 0.04391 0.04776 0.04987 0.05589 0.05637 Eigenvalues --- 0.05663 0.05700 0.05752 0.05782 0.06195 Eigenvalues --- 0.07413 0.08128 0.09019 0.12660 0.14579 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16039 0.16141 0.16835 Eigenvalues --- 0.17203 0.17890 0.19936 0.22261 0.24233 Eigenvalues --- 0.26757 0.28274 0.28856 0.29654 0.29773 Eigenvalues --- 0.30469 0.33657 0.33842 0.34016 0.34100 Eigenvalues --- 0.34121 0.34153 0.34204 0.34221 0.34245 Eigenvalues --- 0.34279 0.34425 0.34452 0.35180 0.38430 Eigenvalues --- 0.40322 0.52105 0.61526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.06733246D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61555 0.18439 0.20006 Iteration 1 RMS(Cart)= 0.01417226 RMS(Int)= 0.00008169 Iteration 2 RMS(Cart)= 0.00010401 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00009 -0.00048 0.00112 0.00064 2.05714 R2 2.05773 0.00018 -0.00041 0.00114 0.00073 2.05846 R3 2.05791 0.00015 -0.00042 0.00109 0.00067 2.05858 R4 2.86852 -0.00006 -0.00108 0.00149 0.00041 2.86893 R5 2.89297 -0.00007 -0.00055 0.00061 0.00006 2.89303 R6 2.86700 -0.00009 -0.00085 0.00121 0.00036 2.86735 R7 2.81108 -0.00034 0.00082 -0.00095 -0.00014 2.81095 R8 2.06013 0.00032 -0.00035 0.00117 0.00081 2.06094 R9 2.06342 0.00010 -0.00046 0.00103 0.00057 2.06399 R10 2.87611 0.00040 0.00002 0.00092 0.00094 2.87705 R11 2.06818 0.00022 -0.00086 0.00178 0.00092 2.06910 R12 2.86897 -0.00015 -0.00098 0.00134 0.00036 2.86932 R13 2.69447 0.00071 -0.00017 0.00175 0.00157 2.69604 R14 2.05940 0.00016 -0.00046 0.00116 0.00070 2.06010 R15 2.05997 0.00012 -0.00047 0.00110 0.00062 2.06059 R16 2.05456 0.00013 -0.00042 0.00104 0.00062 2.05517 R17 2.05370 -0.00005 -0.00050 0.00084 0.00034 2.05404 R18 2.05825 0.00016 -0.00043 0.00108 0.00065 2.05890 R19 2.05875 0.00016 -0.00044 0.00112 0.00068 2.05943 R20 2.44506 0.00203 -0.00007 0.00294 0.00287 2.44793 R21 2.68818 0.00082 0.00211 -0.00037 0.00174 2.68992 R22 1.81686 0.00089 -0.00097 0.00284 0.00188 1.81873 A1 1.90200 0.00006 0.00013 0.00007 0.00020 1.90220 A2 1.89800 0.00004 0.00039 -0.00049 -0.00010 1.89790 A3 1.94109 -0.00007 -0.00065 0.00054 -0.00011 1.94098 A4 1.88864 0.00002 -0.00012 0.00034 0.00022 1.88886 A5 1.91379 -0.00002 0.00018 -0.00021 -0.00003 1.91376 A6 1.91942 -0.00003 0.00010 -0.00026 -0.00016 1.91926 A7 1.98356 -0.00021 0.00076 -0.00153 -0.00077 1.98279 A8 1.95718 -0.00012 0.00002 0.00134 0.00137 1.95855 A9 1.88010 0.00038 0.00008 -0.00019 -0.00012 1.87999 A10 1.98208 0.00053 0.00098 0.00118 0.00216 1.98425 A11 1.85974 -0.00046 -0.00118 -0.00120 -0.00237 1.85736 A12 1.78394 -0.00012 -0.00101 0.00035 -0.00066 1.78328 A13 1.87219 -0.00018 -0.00077 -0.00054 -0.00131 1.87088 A14 1.90547 -0.00014 0.00011 0.00034 0.00045 1.90592 A15 2.04490 0.00036 0.00116 -0.00096 0.00020 2.04510 A16 1.87387 0.00005 -0.00018 0.00005 -0.00013 1.87375 A17 1.85533 -0.00016 -0.00028 -0.00099 -0.00127 1.85406 A18 1.90447 0.00005 -0.00016 0.00205 0.00189 1.90636 A19 1.91877 -0.00004 0.00037 -0.00054 -0.00016 1.91861 A20 1.94416 -0.00017 -0.00025 -0.00019 -0.00044 1.94372 A21 1.85641 0.00030 0.00093 -0.00058 0.00035 1.85675 A22 1.91088 0.00009 -0.00015 0.00033 0.00019 1.91106 A23 1.88586 -0.00001 -0.00053 0.00110 0.00057 1.88643 A24 1.94633 -0.00016 -0.00035 -0.00012 -0.00047 1.94585 A25 1.92077 -0.00002 -0.00055 0.00082 0.00028 1.92104 A26 1.92613 -0.00004 -0.00020 0.00022 0.00002 1.92615 A27 1.92948 -0.00014 0.00029 -0.00112 -0.00083 1.92865 A28 1.89652 0.00004 0.00015 -0.00002 0.00014 1.89666 A29 1.89234 0.00009 0.00006 0.00037 0.00042 1.89276 A30 1.89786 0.00007 0.00026 -0.00026 -0.00001 1.89785 A31 1.91341 -0.00002 0.00026 -0.00040 -0.00014 1.91327 A32 1.92984 -0.00008 -0.00023 -0.00004 -0.00027 1.92957 A33 1.92745 -0.00004 -0.00032 0.00036 0.00004 1.92749 A34 1.89014 0.00005 -0.00001 0.00024 0.00023 1.89037 A35 1.90579 0.00006 0.00007 0.00028 0.00034 1.90613 A36 1.89662 0.00003 0.00024 -0.00043 -0.00019 1.89643 A37 1.98754 -0.00150 0.00000 -0.00385 -0.00385 1.98370 A38 1.89052 0.00027 -0.00085 0.00079 -0.00006 1.89047 A39 1.77039 0.00002 -0.00126 0.00049 -0.00077 1.76962 D1 0.87526 -0.00029 -0.00204 0.00168 -0.00036 0.87490 D2 -3.13041 0.00016 0.00007 0.00321 0.00329 -3.12713 D3 -1.18087 0.00016 -0.00108 0.00420 0.00312 -1.17775 D4 -1.22960 -0.00031 -0.00189 0.00138 -0.00051 -1.23012 D5 1.04791 0.00014 0.00022 0.00291 0.00313 1.05104 D6 2.99746 0.00014 -0.00093 0.00390 0.00297 3.00042 D7 2.97883 -0.00030 -0.00191 0.00125 -0.00067 2.97817 D8 -1.02684 0.00015 0.00020 0.00278 0.00298 -1.02386 D9 0.92271 0.00015 -0.00095 0.00376 0.00281 0.92552 D10 -1.29558 -0.00005 -0.00340 -0.01205 -0.01545 -1.31104 D11 2.96231 0.00007 -0.00283 -0.01200 -0.01483 2.94748 D12 0.78721 -0.00016 -0.00361 -0.01436 -0.01797 0.76925 D13 2.72254 -0.00017 -0.00506 -0.01366 -0.01873 2.70381 D14 0.69724 -0.00006 -0.00449 -0.01361 -0.01810 0.67914 D15 -1.47785 -0.00028 -0.00527 -0.01597 -0.02124 -1.49909 D16 0.77229 -0.00001 -0.00364 -0.01396 -0.01760 0.75469 D17 -1.25301 0.00010 -0.00307 -0.01391 -0.01698 -1.26998 D18 2.85508 -0.00012 -0.00385 -0.01627 -0.02011 2.83497 D19 -1.16175 0.00007 0.00105 -0.00255 -0.00150 -1.16325 D20 3.03868 0.00006 0.00104 -0.00257 -0.00153 3.03715 D21 0.93887 0.00011 0.00110 -0.00224 -0.00114 0.93772 D22 1.11651 0.00014 0.00305 -0.00241 0.00065 1.11716 D23 -0.96623 0.00013 0.00304 -0.00243 0.00061 -0.96562 D24 -3.06605 0.00018 0.00310 -0.00210 0.00100 -3.06505 D25 3.11246 -0.00025 0.00151 -0.00310 -0.00159 3.11087 D26 1.02971 -0.00025 0.00150 -0.00312 -0.00162 1.02809 D27 -1.07011 -0.00021 0.00156 -0.00279 -0.00123 -1.07134 D28 1.01512 0.00014 0.01331 0.00639 0.01970 1.03481 D29 -1.11939 0.00044 0.01303 0.00898 0.02201 -1.09738 D30 3.07967 0.00010 0.01288 0.00799 0.02088 3.10055 D31 -0.98738 0.00007 0.00345 0.00371 0.00716 -0.98022 D32 -3.10875 0.00010 0.00355 0.00378 0.00733 -3.10142 D33 1.05026 0.00020 0.00353 0.00441 0.00794 1.05820 D34 1.10437 -0.00006 0.00297 0.00167 0.00464 1.10901 D35 -1.01700 -0.00003 0.00307 0.00174 0.00481 -1.01220 D36 -3.14118 0.00007 0.00305 0.00237 0.00542 -3.13576 D37 3.12021 -0.00007 0.00253 0.00222 0.00475 3.12496 D38 0.99883 -0.00004 0.00263 0.00229 0.00492 1.00375 D39 -1.12534 0.00007 0.00261 0.00292 0.00553 -1.11981 D40 1.09408 -0.00009 0.00027 0.00012 0.00038 1.09446 D41 -0.99892 -0.00010 0.00055 -0.00053 0.00003 -0.99889 D42 -3.09918 -0.00007 0.00017 0.00039 0.00056 -3.09862 D43 -1.03188 0.00001 0.00006 0.00069 0.00075 -1.03113 D44 -3.12488 0.00000 0.00035 0.00004 0.00039 -3.12448 D45 1.05804 0.00003 -0.00003 0.00096 0.00093 1.05897 D46 -3.11801 0.00007 0.00104 -0.00082 0.00022 -3.11779 D47 1.07219 0.00006 0.00133 -0.00147 -0.00014 1.07205 D48 -1.02808 0.00009 0.00095 -0.00055 0.00040 -1.02768 D49 -3.02883 -0.00015 0.00135 -0.00701 -0.00566 -3.03450 D50 -0.96932 -0.00004 0.00200 -0.00738 -0.00538 -0.97470 D51 1.13156 -0.00004 0.00126 -0.00633 -0.00507 1.12649 D52 1.87988 0.00010 0.03392 -0.03487 -0.00095 1.87892 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.051382 0.001800 NO RMS Displacement 0.014174 0.001200 NO Predicted change in Energy=-2.838285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.199303 0.114169 2.045110 2 6 0 -1.138781 -0.766404 1.407964 3 1 0 -0.224061 -1.310130 1.640770 4 1 0 -1.985916 -1.415465 1.626534 5 6 0 -1.144965 -0.382970 -0.060978 6 6 0 -0.127906 0.705209 -0.414797 7 1 0 -0.526449 1.651106 -0.046205 8 1 0 -0.050929 0.785344 -1.501346 9 6 0 1.267950 0.571646 0.178209 10 1 0 1.205260 0.507460 1.269449 11 6 0 2.148844 1.745677 -0.210581 12 1 0 1.737846 2.671375 0.192670 13 1 0 2.207062 1.833231 -1.295918 14 1 0 3.153890 1.614829 0.183792 15 6 0 -1.081597 -1.595665 -0.970741 16 1 0 -0.118706 -2.087060 -0.857438 17 1 0 -1.193626 -1.298348 -2.012908 18 1 0 -1.875143 -2.299955 -0.721879 19 8 0 -2.486470 0.176560 -0.377076 20 8 0 -2.794936 1.217809 0.329101 21 8 0 1.795623 -0.661333 -0.308365 22 8 0 3.043769 -0.898146 0.333699 23 1 0 2.815982 -1.615688 0.933300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088589 0.000000 3 H 1.772912 1.089289 0.000000 4 H 1.770239 1.089354 1.765058 0.000000 5 C 2.164649 1.518173 2.145609 2.149638 0.000000 6 C 2.747428 2.551464 2.880311 3.480875 1.530924 7 H 2.681139 2.886851 3.421439 3.785758 2.126087 8 H 3.787689 3.472092 3.780725 4.286183 2.153260 9 C 3.127610 3.015796 2.811808 4.078468 2.605890 10 H 2.557000 2.671412 2.341895 3.742827 2.843670 11 C 4.354313 4.442827 4.289071 5.519425 3.924626 12 H 4.312503 4.644378 4.668882 5.711798 4.207608 13 H 5.071584 5.026305 4.941176 6.056057 4.203892 14 H 4.966566 5.059238 4.699864 6.138550 4.746711 15 C 3.468824 2.519758 2.763492 2.756103 1.517337 16 H 3.799721 2.813668 2.618351 3.179250 2.142774 17 H 4.296830 3.462418 3.780153 3.726524 2.156459 18 H 3.733763 2.725847 3.047612 2.511899 2.155176 19 O 2.743660 2.427305 3.376454 2.607595 1.487490 20 O 2.590125 2.800695 3.836711 3.044993 2.331750 21 O 3.887136 3.401110 2.880831 4.314231 2.964076 22 O 4.685869 4.320315 3.543569 5.218886 4.238711 23 H 4.511213 4.072682 3.136198 4.855809 4.265827 6 7 8 9 10 6 C 0.000000 7 H 1.090605 0.000000 8 H 1.092216 1.758720 0.000000 9 C 1.522468 2.106054 2.146163 0.000000 10 H 2.157109 2.457171 3.054920 1.094922 0.000000 11 C 2.511547 2.682006 2.725310 1.518380 2.148027 12 H 2.777743 2.495004 3.102664 2.151714 2.475001 13 H 2.738774 3.011152 2.497758 2.155592 3.056531 14 H 3.457731 3.687697 3.714647 2.155233 2.490397 15 C 2.551984 3.421181 2.648211 3.396718 3.830313 16 H 2.827151 3.846848 2.944472 3.172396 3.606670 17 H 2.775601 3.607260 2.430889 3.789093 4.448535 18 H 3.489721 4.229231 3.668024 4.351470 4.619075 19 O 2.417378 2.474963 2.750720 3.815770 4.055786 20 O 2.815882 2.339793 3.326730 4.116714 4.170181 21 O 2.361933 3.287571 2.631698 1.426685 2.050391 22 O 3.631875 4.403348 3.972239 2.310411 2.496292 23 H 3.983767 4.775272 4.462245 2.784061 2.686109 11 12 13 14 15 11 C 0.000000 12 H 1.090160 0.000000 13 H 1.090418 1.771594 0.000000 14 H 1.087551 1.766790 1.770232 0.000000 15 C 4.709369 5.245037 4.762179 5.438710 0.000000 16 H 4.500008 5.214616 4.579317 5.049557 1.086952 17 H 4.866885 5.405257 4.678198 5.675648 1.089523 18 H 5.728965 6.213230 5.837564 6.437154 1.089804 19 O 4.896527 4.938984 5.061430 5.847807 2.338137 20 O 5.001086 4.762099 5.295226 5.963830 3.541293 21 O 2.434753 3.370655 2.714294 2.695926 3.096791 22 O 2.843753 3.803526 3.288791 2.519850 4.382549 23 H 3.612798 4.482167 4.151534 3.333494 4.337844 16 17 18 19 20 16 H 0.000000 17 H 1.764265 0.000000 18 H 1.774478 1.770435 0.000000 19 O 3.310744 2.553967 2.574051 0.000000 20 O 4.415001 3.792129 3.784870 1.295391 0.000000 21 O 2.449252 3.499552 4.041114 4.363840 5.001076 22 O 3.582397 4.860272 5.222549 5.678356 6.210295 23 H 3.470061 4.985760 5.021404 5.748498 6.314757 21 22 23 21 O 0.000000 22 O 1.423445 0.000000 23 H 1.869133 0.962432 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.198321 0.111282 2.035367 2 6 0 -1.139668 -0.765764 1.393202 3 1 0 -0.226066 -1.312710 1.622834 4 1 0 -1.988137 -1.414301 1.608127 5 6 0 -1.145146 -0.373942 -0.073528 6 6 0 -0.125849 0.714122 -0.421205 7 1 0 -0.522403 1.658727 -0.047193 8 1 0 -0.048773 0.800297 -1.507285 9 6 0 1.269763 0.574278 0.170926 10 1 0 1.207006 0.503996 1.261787 11 6 0 2.153071 1.748675 -0.211222 12 1 0 1.744023 2.672909 0.197334 13 1 0 2.211404 1.842300 -1.296046 14 1 0 3.157867 1.613490 0.182323 15 6 0 -1.084354 -1.581555 -0.990200 16 1 0 -0.122480 -2.075588 -0.879774 17 1 0 -1.195829 -1.278063 -2.030646 18 1 0 -1.879347 -2.285603 -0.745303 19 8 0 -2.485504 0.190169 -0.386329 20 8 0 -2.791762 1.228010 0.325801 21 8 0 1.794842 -0.656998 -0.322714 22 8 0 3.042533 -0.900065 0.317896 23 1 0 2.813292 -1.620542 0.913410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1895887 0.7781224 0.6769969 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9535967933 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.9378471941 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000599 -0.001449 0.000864 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185467905 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000028048 -0.000038156 -0.000149714 2 6 -0.000050210 -0.000145510 -0.000021627 3 1 -0.000096100 0.000005934 -0.000050584 4 1 0.000047287 0.000028984 -0.000026675 5 6 0.000120906 0.000059362 0.000195301 6 6 0.000174032 -0.000016961 -0.000094079 7 1 0.000047073 -0.000131793 0.000006965 8 1 0.000082841 -0.000029942 0.000126298 9 6 0.000018683 0.000568003 -0.000095625 10 1 -0.000008214 -0.000002196 -0.000154690 11 6 0.000005555 -0.000029323 0.000037930 12 1 -0.000006318 -0.000119865 -0.000022617 13 1 -0.000035042 -0.000038065 0.000091721 14 1 -0.000091904 -0.000015079 -0.000048729 15 6 0.000024932 0.000141439 0.000132156 16 1 0.000041460 0.000016804 0.000033112 17 1 -0.000015686 0.000052185 0.000100598 18 1 0.000084962 0.000052534 0.000007948 19 8 -0.000022756 -0.000596584 -0.000411588 20 8 -0.000239252 0.000540201 0.000368385 21 8 -0.000287146 -0.000129799 -0.000120200 22 8 0.000140910 -0.000201350 0.000184296 23 1 0.000092035 0.000029178 -0.000088582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596584 RMS 0.000165906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690879 RMS 0.000130201 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.11D-05 DEPred=-2.84D-05 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 7.4277D-01 2.0707D-01 Trust test= 7.44D-01 RLast= 6.90D-02 DXMaxT set to 4.42D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00287 0.00389 0.00397 0.00406 0.00441 Eigenvalues --- 0.00460 0.00865 0.01158 0.03200 0.03890 Eigenvalues --- 0.04474 0.04790 0.04989 0.05583 0.05638 Eigenvalues --- 0.05667 0.05700 0.05752 0.05783 0.06520 Eigenvalues --- 0.07463 0.08151 0.09039 0.12735 0.14669 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16116 0.16186 0.16860 Eigenvalues --- 0.17665 0.18212 0.20108 0.22199 0.25298 Eigenvalues --- 0.26500 0.28358 0.29649 0.29663 0.30667 Eigenvalues --- 0.30871 0.33360 0.33925 0.34029 0.34100 Eigenvalues --- 0.34143 0.34203 0.34214 0.34240 0.34257 Eigenvalues --- 0.34377 0.34425 0.35029 0.36134 0.38187 Eigenvalues --- 0.40053 0.50626 0.57970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.87632724D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.70088 0.18629 0.05064 0.06219 Iteration 1 RMS(Cart)= 0.00835555 RMS(Int)= 0.00005079 Iteration 2 RMS(Cart)= 0.00005154 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 -0.00012 -0.00033 0.00016 -0.00018 2.05696 R2 2.05846 -0.00009 -0.00034 0.00023 -0.00011 2.05835 R3 2.05858 -0.00006 -0.00032 0.00027 -0.00006 2.05852 R4 2.86893 -0.00020 -0.00045 -0.00020 -0.00065 2.86828 R5 2.89303 0.00005 -0.00019 0.00013 -0.00006 2.89297 R6 2.86735 -0.00037 -0.00036 -0.00055 -0.00092 2.86643 R7 2.81095 0.00022 0.00030 0.00039 0.00068 2.81163 R8 2.06094 -0.00013 -0.00035 0.00020 -0.00015 2.06080 R9 2.06399 -0.00012 -0.00031 0.00010 -0.00021 2.06378 R10 2.87705 -0.00025 -0.00027 -0.00004 -0.00031 2.87674 R11 2.06910 -0.00015 -0.00053 0.00023 -0.00030 2.06881 R12 2.86932 -0.00025 -0.00040 -0.00030 -0.00070 2.86862 R13 2.69604 0.00025 -0.00052 0.00124 0.00072 2.69677 R14 2.06010 -0.00011 -0.00035 0.00020 -0.00015 2.05996 R15 2.06059 -0.00010 -0.00033 0.00017 -0.00016 2.06044 R16 2.05517 -0.00010 -0.00031 0.00016 -0.00015 2.05503 R17 2.05404 0.00003 -0.00025 0.00026 0.00001 2.05405 R18 2.05890 -0.00008 -0.00032 0.00021 -0.00011 2.05879 R19 2.05943 -0.00009 -0.00033 0.00021 -0.00012 2.05931 R20 2.44793 0.00069 -0.00087 0.00225 0.00138 2.44931 R21 2.68992 0.00028 0.00013 0.00139 0.00152 2.69144 R22 1.81873 -0.00010 -0.00085 0.00092 0.00007 1.81880 A1 1.90220 0.00009 -0.00002 0.00052 0.00050 1.90270 A2 1.89790 0.00005 0.00015 0.00005 0.00020 1.89810 A3 1.94098 -0.00013 -0.00017 -0.00057 -0.00074 1.94024 A4 1.88886 0.00000 -0.00010 0.00012 0.00002 1.88888 A5 1.91376 0.00000 0.00006 0.00004 0.00010 1.91387 A6 1.91926 0.00000 0.00008 -0.00014 -0.00006 1.91919 A7 1.98279 0.00025 0.00046 0.00060 0.00106 1.98385 A8 1.95855 -0.00004 -0.00040 -0.00001 -0.00041 1.95814 A9 1.87999 -0.00011 0.00004 -0.00010 -0.00006 1.87993 A10 1.98425 -0.00027 -0.00034 -0.00026 -0.00060 1.98365 A11 1.85736 0.00012 0.00036 0.00015 0.00051 1.85787 A12 1.78328 0.00005 -0.00011 -0.00047 -0.00059 1.78269 A13 1.87088 0.00002 0.00015 0.00006 0.00022 1.87110 A14 1.90592 0.00006 -0.00010 -0.00016 -0.00026 1.90566 A15 2.04510 -0.00007 0.00029 -0.00027 0.00002 2.04512 A16 1.87375 0.00002 -0.00002 0.00039 0.00037 1.87412 A17 1.85406 0.00009 0.00029 0.00029 0.00058 1.85464 A18 1.90636 -0.00010 -0.00061 -0.00023 -0.00084 1.90552 A19 1.91861 0.00002 0.00016 -0.00002 0.00014 1.91875 A20 1.94372 0.00011 0.00005 0.00009 0.00014 1.94386 A21 1.85675 -0.00026 0.00018 -0.00106 -0.00089 1.85587 A22 1.91106 -0.00004 -0.00010 0.00049 0.00039 1.91146 A23 1.88643 0.00002 -0.00033 0.00025 -0.00008 1.88635 A24 1.94585 0.00014 0.00003 0.00023 0.00026 1.94611 A25 1.92104 -0.00007 -0.00025 -0.00012 -0.00037 1.92068 A26 1.92615 -0.00005 -0.00007 -0.00020 -0.00026 1.92589 A27 1.92865 0.00000 0.00033 -0.00042 -0.00009 1.92856 A28 1.89666 0.00005 0.00001 0.00019 0.00019 1.89685 A29 1.89276 0.00005 -0.00011 0.00047 0.00036 1.89312 A30 1.89785 0.00003 0.00008 0.00010 0.00018 1.89803 A31 1.91327 -0.00005 0.00012 -0.00029 -0.00017 1.91310 A32 1.92957 -0.00010 0.00001 -0.00054 -0.00053 1.92904 A33 1.92749 0.00002 -0.00011 0.00011 0.00001 1.92750 A34 1.89037 0.00007 -0.00007 0.00035 0.00028 1.89065 A35 1.90613 0.00002 -0.00008 0.00026 0.00018 1.90630 A36 1.89643 0.00005 0.00013 0.00012 0.00025 1.89668 A37 1.98370 0.00017 0.00114 -0.00163 -0.00049 1.98321 A38 1.89047 0.00031 -0.00025 0.00070 0.00045 1.89091 A39 1.76962 0.00010 -0.00017 -0.00006 -0.00023 1.76940 D1 0.87490 0.00015 -0.00050 0.00111 0.00061 0.87551 D2 -3.12713 -0.00004 -0.00093 0.00128 0.00035 -3.12678 D3 -1.17775 -0.00007 -0.00124 0.00064 -0.00060 -1.17835 D4 -1.23012 0.00013 -0.00040 0.00079 0.00039 -1.22972 D5 1.05104 -0.00006 -0.00084 0.00096 0.00012 1.05116 D6 3.00042 -0.00009 -0.00115 0.00033 -0.00082 2.99960 D7 2.97817 0.00013 -0.00037 0.00071 0.00035 2.97851 D8 -1.02386 -0.00006 -0.00080 0.00088 0.00008 -1.02378 D9 0.92552 -0.00009 -0.00111 0.00025 -0.00087 0.92465 D10 -1.31104 -0.00001 0.00354 0.00430 0.00784 -1.30319 D11 2.94748 -0.00007 0.00353 0.00389 0.00742 2.95489 D12 0.76925 0.00008 0.00422 0.00455 0.00877 0.77802 D13 2.70381 0.00007 0.00400 0.00400 0.00800 2.71181 D14 0.67914 0.00001 0.00399 0.00359 0.00758 0.68672 D15 -1.49909 0.00015 0.00468 0.00425 0.00893 -1.49016 D16 0.75469 0.00007 0.00409 0.00461 0.00870 0.76339 D17 -1.26998 0.00001 0.00408 0.00420 0.00828 -1.26171 D18 2.83497 0.00016 0.00477 0.00486 0.00963 2.84460 D19 -1.16325 -0.00008 0.00077 -0.00239 -0.00162 -1.16487 D20 3.03715 -0.00007 0.00077 -0.00231 -0.00153 3.03562 D21 0.93772 -0.00008 0.00068 -0.00218 -0.00151 0.93621 D22 1.11716 -0.00001 0.00074 -0.00178 -0.00104 1.11612 D23 -0.96562 0.00000 0.00075 -0.00170 -0.00096 -0.96658 D24 -3.06505 -0.00001 0.00065 -0.00158 -0.00093 -3.06598 D25 3.11087 0.00004 0.00095 -0.00200 -0.00105 3.10982 D26 1.02809 0.00005 0.00096 -0.00192 -0.00096 1.02713 D27 -1.07134 0.00005 0.00086 -0.00179 -0.00093 -1.07227 D28 1.03481 0.00010 -0.00232 0.00037 -0.00195 1.03286 D29 -1.09738 -0.00020 -0.00309 -0.00037 -0.00346 -1.10084 D30 3.10055 0.00003 -0.00280 0.00008 -0.00272 3.09783 D31 -0.98022 -0.00001 -0.00106 -0.00113 -0.00219 -0.98241 D32 -3.10142 -0.00005 -0.00109 -0.00179 -0.00288 -3.10430 D33 1.05820 -0.00012 -0.00127 -0.00143 -0.00271 1.05549 D34 1.10901 0.00004 -0.00046 -0.00100 -0.00146 1.10755 D35 -1.01220 0.00000 -0.00049 -0.00166 -0.00214 -1.01434 D36 -3.13576 -0.00007 -0.00067 -0.00130 -0.00197 -3.13773 D37 3.12496 0.00005 -0.00063 -0.00050 -0.00113 3.12383 D38 1.00375 0.00002 -0.00065 -0.00116 -0.00181 1.00194 D39 -1.11981 -0.00005 -0.00083 -0.00081 -0.00164 -1.12145 D40 1.09446 0.00007 -0.00003 0.00133 0.00130 1.09576 D41 -0.99889 0.00009 0.00016 0.00129 0.00146 -0.99744 D42 -3.09862 0.00009 -0.00011 0.00156 0.00146 -3.09717 D43 -1.03113 0.00000 -0.00020 0.00097 0.00076 -1.03037 D44 -3.12448 0.00002 -0.00001 0.00093 0.00092 -3.12356 D45 1.05897 0.00002 -0.00028 0.00120 0.00092 1.05989 D46 -3.11779 -0.00009 0.00025 0.00019 0.00044 -3.11735 D47 1.07205 -0.00007 0.00044 0.00015 0.00060 1.07265 D48 -1.02768 -0.00008 0.00017 0.00043 0.00060 -1.02709 D49 -3.03450 0.00007 0.00208 -0.00207 0.00001 -3.03449 D50 -0.97470 -0.00004 0.00219 -0.00253 -0.00033 -0.97504 D51 1.12649 0.00001 0.00188 -0.00162 0.00026 1.12674 D52 1.87892 0.00011 0.01060 0.01310 0.02369 1.90262 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.042983 0.001800 NO RMS Displacement 0.008358 0.001200 NO Predicted change in Energy=-6.288491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.211421 0.119178 2.044745 2 6 0 -1.145260 -0.762636 1.410040 3 1 0 -0.230539 -1.303778 1.648533 4 1 0 -1.991980 -1.413323 1.625205 5 6 0 -1.144766 -0.381632 -0.059192 6 6 0 -0.128610 0.707956 -0.411130 7 1 0 -0.526854 1.652669 -0.039420 8 1 0 -0.052902 0.790748 -1.497456 9 6 0 1.268259 0.572623 0.178659 10 1 0 1.207999 0.506851 1.269783 11 6 0 2.149321 1.745814 -0.210833 12 1 0 1.740568 2.671128 0.195359 13 1 0 2.203979 1.834953 -1.296144 14 1 0 3.155353 1.612800 0.180069 15 6 0 -1.073978 -1.595601 -0.965891 16 1 0 -0.109893 -2.083506 -0.847729 17 1 0 -1.182897 -1.300254 -2.008889 18 1 0 -1.866215 -2.301859 -0.718726 19 8 0 -2.486681 0.173230 -0.383378 20 8 0 -2.802812 1.213763 0.321805 21 8 0 1.792903 -0.660838 -0.311079 22 8 0 3.043099 -0.901138 0.327480 23 1 0 2.820768 -1.633898 0.910555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088495 0.000000 3 H 1.773109 1.089232 0.000000 4 H 1.770267 1.089323 1.764998 0.000000 5 C 2.163748 1.517830 2.145341 2.149268 0.000000 6 C 2.747810 2.552034 2.880916 3.481183 1.530894 7 H 2.676560 2.883931 3.417246 3.783898 2.126167 8 H 3.786867 3.472720 3.783628 4.285903 2.152962 9 C 3.136353 3.020645 2.815637 4.082358 2.605738 10 H 2.569912 2.677517 2.343335 3.748768 2.844482 11 C 4.362129 4.446776 4.291968 5.522822 3.924287 12 H 4.318208 4.646954 4.668710 5.714815 4.208241 13 H 5.076454 5.028748 4.944657 6.057364 4.202070 14 H 4.977614 5.064662 4.703943 6.143361 4.746159 15 C 3.467461 2.518722 2.762565 2.754947 1.516851 16 H 3.798893 2.813220 2.617988 3.179120 2.142226 17 H 4.295061 3.461146 3.779383 3.724787 2.155607 18 H 3.731882 2.724083 3.045574 2.509846 2.154703 19 O 2.743172 2.427263 3.376446 2.606969 1.487852 20 O 2.588275 2.799623 3.835989 3.042678 2.332286 21 O 3.896703 3.406672 2.889250 4.317495 2.961638 22 O 4.700105 4.328218 3.553028 5.224792 4.237643 23 H 4.540728 4.091206 3.156592 4.870516 4.270134 6 7 8 9 10 6 C 0.000000 7 H 1.090527 0.000000 8 H 1.092104 1.758809 0.000000 9 C 1.522304 2.106298 2.145322 0.000000 10 H 2.156950 2.456955 3.054191 1.094765 0.000000 11 C 2.511222 2.683276 2.723479 1.518008 2.147869 12 H 2.777714 2.496714 3.101288 2.151064 2.474290 13 H 2.737580 3.011649 2.494875 2.155015 3.056111 14 H 3.457263 3.688958 3.712514 2.154783 2.490540 15 C 2.551050 3.421835 2.649494 3.390762 3.824390 16 H 2.825461 3.845286 2.947326 3.163511 3.595921 17 H 2.774395 3.609565 2.431202 3.781693 4.442038 18 H 3.488965 4.230087 3.668616 4.346594 4.614522 19 O 2.418098 2.479509 2.746957 3.817719 4.061392 20 O 2.818579 2.345870 3.324253 4.123733 4.181506 21 O 2.361317 3.287459 2.630891 1.427067 2.050545 22 O 3.632419 4.404669 3.972165 2.311747 2.497591 23 H 3.991236 4.786497 4.464908 2.795477 2.704233 11 12 13 14 15 11 C 0.000000 12 H 1.090081 0.000000 13 H 1.090336 1.771587 0.000000 14 H 1.087473 1.766892 1.770217 0.000000 15 C 4.703703 5.241674 4.756340 5.430866 0.000000 16 H 4.491478 5.207570 4.572680 5.037944 1.086956 17 H 4.859548 5.401595 4.669953 5.665495 1.089467 18 H 5.724171 6.210880 5.832075 6.430283 1.089739 19 O 4.898500 4.944093 5.059323 5.849989 2.337481 20 O 5.009032 4.773070 5.298263 5.973194 3.541124 21 O 2.434966 3.370640 2.714463 2.695724 3.085703 22 O 2.845167 3.804619 3.290360 2.520757 4.370973 23 H 3.623645 4.495730 4.157268 3.344639 4.323374 16 17 18 19 20 16 H 0.000000 17 H 1.764402 0.000000 18 H 1.774539 1.770496 0.000000 19 O 3.310227 2.552115 2.573616 0.000000 20 O 4.414930 3.791641 3.784114 1.296122 0.000000 21 O 2.435695 3.485226 4.030914 4.360703 5.003525 22 O 3.566576 4.845303 5.211327 5.677856 6.216712 23 H 3.447098 4.966267 5.006849 5.754041 6.330913 21 22 23 21 O 0.000000 22 O 1.424251 0.000000 23 H 1.869690 0.962468 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.211326 0.114297 2.035264 2 6 0 -1.145912 -0.763499 1.394938 3 1 0 -0.232143 -1.307462 1.630643 4 1 0 -1.993718 -1.414361 1.605248 5 6 0 -1.143732 -0.373032 -0.071807 6 6 0 -0.125765 0.717362 -0.415926 7 1 0 -0.522967 1.660222 -0.038441 8 1 0 -0.049091 0.807048 -1.501637 9 6 0 1.270451 0.576252 0.174057 10 1 0 1.209244 0.503532 1.264688 11 6 0 2.153470 1.750681 -0.207181 12 1 0 1.745705 2.673935 0.204653 13 1 0 2.209103 1.846738 -1.291852 14 1 0 3.159008 1.613726 0.183632 15 6 0 -1.073947 -1.581231 -0.986259 16 1 0 -0.110644 -2.071251 -0.870501 17 1 0 -1.181634 -1.279012 -2.027415 18 1 0 -1.867373 -2.287945 -0.744266 19 8 0 -2.484608 0.185807 -0.393446 20 8 0 -2.799823 1.222219 0.318187 21 8 0 1.793736 -0.654768 -0.323218 22 8 0 3.043092 -0.900949 0.314745 23 1 0 2.819272 -1.637137 0.892910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1921625 0.7776830 0.6765746 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9178575087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.9021150278 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000607 -0.000502 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185473173 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0058 = 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 0.000009549 -0.000039012 -0.000033169 2 6 0.000035449 -0.000011948 0.000035115 3 1 -0.000043155 0.000023194 -0.000013504 4 1 0.000037475 0.000029500 -0.000016721 5 6 -0.000108032 0.000015169 0.000029659 6 6 -0.000005838 -0.000032692 -0.000042739 7 1 0.000026455 -0.000044698 -0.000004438 8 1 -0.000002028 -0.000011002 0.000043008 9 6 0.000055464 0.000081580 0.000084434 10 1 0.000015061 -0.000032284 -0.000068384 11 6 0.000027730 -0.000041967 0.000003448 12 1 0.000012254 -0.000058393 -0.000013788 13 1 -0.000000631 -0.000003583 0.000041984 14 1 -0.000033070 0.000012593 -0.000018188 15 6 0.000049980 -0.000064284 -0.000022723 16 1 -0.000059723 0.000007712 -0.000027532 17 1 -0.000000211 -0.000013244 0.000036400 18 1 0.000038333 0.000031414 -0.000010672 19 8 0.000098755 0.000015471 0.000044823 20 8 -0.000069714 0.000049751 -0.000018828 21 8 0.000034688 -0.000066140 0.000027725 22 8 -0.000087348 -0.000027106 0.000088862 23 1 -0.000031444 0.000179970 -0.000144770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179970 RMS 0.000050444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270458 RMS 0.000048922 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.27D-06 DEPred=-6.29D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 7.4277D-01 1.0790D-01 Trust test= 8.38D-01 RLast= 3.60D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00287 0.00393 0.00399 0.00406 0.00442 Eigenvalues --- 0.00488 0.00866 0.01147 0.03227 0.03892 Eigenvalues --- 0.04455 0.04782 0.05011 0.05588 0.05644 Eigenvalues --- 0.05669 0.05702 0.05755 0.05784 0.06440 Eigenvalues --- 0.07488 0.08213 0.09037 0.12727 0.14949 Eigenvalues --- 0.15911 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16013 0.16091 0.16227 0.16867 Eigenvalues --- 0.17658 0.18483 0.19976 0.22713 0.25320 Eigenvalues --- 0.27556 0.28785 0.29597 0.29666 0.30552 Eigenvalues --- 0.31879 0.33756 0.34015 0.34090 0.34116 Eigenvalues --- 0.34148 0.34206 0.34221 0.34254 0.34334 Eigenvalues --- 0.34423 0.34767 0.35032 0.35665 0.37492 Eigenvalues --- 0.41377 0.51875 0.54686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.86809170D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80997 0.13066 0.03087 0.01764 0.01085 Iteration 1 RMS(Cart)= 0.00111461 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 -0.00005 -0.00004 -0.00010 -0.00014 2.05682 R2 2.05835 -0.00005 -0.00005 -0.00008 -0.00013 2.05822 R3 2.05852 -0.00005 -0.00006 -0.00006 -0.00012 2.05840 R4 2.86828 -0.00003 0.00003 -0.00014 -0.00011 2.86817 R5 2.89297 -0.00002 -0.00002 0.00001 -0.00001 2.89296 R6 2.86643 0.00005 0.00010 -0.00003 0.00007 2.86650 R7 2.81163 -0.00001 -0.00008 0.00014 0.00006 2.81169 R8 2.06080 -0.00005 -0.00004 -0.00010 -0.00014 2.06065 R9 2.06378 -0.00004 -0.00003 -0.00010 -0.00012 2.06365 R10 2.87674 -0.00001 0.00000 -0.00004 -0.00004 2.87669 R11 2.06881 -0.00007 -0.00006 -0.00013 -0.00019 2.06862 R12 2.86862 -0.00007 0.00005 -0.00029 -0.00024 2.86838 R13 2.69677 -0.00010 -0.00025 0.00011 -0.00014 2.69663 R14 2.05996 -0.00006 -0.00005 -0.00011 -0.00015 2.05980 R15 2.06044 -0.00004 -0.00004 -0.00008 -0.00012 2.06032 R16 2.05503 -0.00004 -0.00004 -0.00007 -0.00011 2.05492 R17 2.05405 -0.00006 -0.00005 -0.00008 -0.00013 2.05392 R18 2.05879 -0.00004 -0.00005 -0.00005 -0.00010 2.05869 R19 2.05931 -0.00005 -0.00005 -0.00008 -0.00013 2.05918 R20 2.44931 0.00005 -0.00045 0.00061 0.00016 2.44947 R21 2.69144 -0.00015 -0.00028 0.00005 -0.00023 2.69121 R22 1.81880 -0.00022 -0.00019 -0.00014 -0.00034 1.81846 A1 1.90270 0.00000 -0.00010 0.00016 0.00006 1.90276 A2 1.89810 0.00001 -0.00001 0.00008 0.00007 1.89817 A3 1.94024 0.00000 0.00011 -0.00017 -0.00006 1.94018 A4 1.88888 0.00000 -0.00003 0.00002 -0.00001 1.88887 A5 1.91387 0.00000 -0.00001 0.00001 0.00000 1.91387 A6 1.91919 -0.00001 0.00003 -0.00008 -0.00005 1.91914 A7 1.98385 -0.00001 -0.00010 0.00014 0.00004 1.98388 A8 1.95814 -0.00001 -0.00001 -0.00009 -0.00010 1.95804 A9 1.87993 0.00003 0.00004 0.00017 0.00021 1.88014 A10 1.98365 0.00001 0.00004 -0.00021 -0.00017 1.98347 A11 1.85787 -0.00002 -0.00004 0.00008 0.00005 1.85791 A12 1.78269 0.00000 0.00009 -0.00008 0.00002 1.78271 A13 1.87110 -0.00002 -0.00001 -0.00015 -0.00016 1.87094 A14 1.90566 -0.00001 0.00003 0.00003 0.00005 1.90572 A15 2.04512 0.00006 0.00006 0.00018 0.00025 2.04536 A16 1.87412 0.00001 -0.00008 0.00014 0.00007 1.87418 A17 1.85464 -0.00003 -0.00005 -0.00017 -0.00021 1.85443 A18 1.90552 -0.00001 0.00003 -0.00004 -0.00001 1.90551 A19 1.91875 -0.00001 0.00000 0.00012 0.00012 1.91887 A20 1.94386 0.00003 -0.00001 0.00024 0.00022 1.94408 A21 1.85587 0.00001 0.00021 -0.00021 0.00000 1.85586 A22 1.91146 0.00000 -0.00010 0.00017 0.00008 1.91153 A23 1.88635 0.00000 -0.00005 -0.00019 -0.00024 1.88611 A24 1.94611 -0.00004 -0.00004 -0.00015 -0.00019 1.94592 A25 1.92068 -0.00003 0.00002 -0.00021 -0.00019 1.92048 A26 1.92589 0.00000 0.00004 -0.00003 0.00001 1.92590 A27 1.92856 0.00002 0.00009 0.00003 0.00011 1.92867 A28 1.89685 0.00001 -0.00004 0.00007 0.00003 1.89688 A29 1.89312 0.00000 -0.00009 0.00011 0.00002 1.89314 A30 1.89803 -0.00001 -0.00002 0.00004 0.00002 1.89805 A31 1.91310 0.00004 0.00006 0.00018 0.00024 1.91333 A32 1.92904 0.00000 0.00010 -0.00018 -0.00008 1.92896 A33 1.92750 0.00000 -0.00002 0.00000 -0.00003 1.92747 A34 1.89065 -0.00002 -0.00007 0.00003 -0.00004 1.89062 A35 1.90630 -0.00002 -0.00005 0.00000 -0.00005 1.90625 A36 1.89668 0.00000 -0.00002 -0.00002 -0.00004 1.89664 A37 1.98321 0.00018 0.00033 0.00034 0.00067 1.98389 A38 1.89091 -0.00027 -0.00012 -0.00063 -0.00075 1.89016 A39 1.76940 -0.00015 0.00003 -0.00070 -0.00067 1.76873 D1 0.87551 0.00000 -0.00024 0.00011 -0.00013 0.87538 D2 -3.12678 -0.00001 -0.00029 -0.00015 -0.00044 -3.12723 D3 -1.17835 0.00001 -0.00016 -0.00019 -0.00035 -1.17870 D4 -1.22972 0.00000 -0.00018 0.00002 -0.00016 -1.22989 D5 1.05116 -0.00001 -0.00023 -0.00024 -0.00047 1.05069 D6 2.99960 0.00001 -0.00010 -0.00028 -0.00038 2.99922 D7 2.97851 0.00000 -0.00016 0.00004 -0.00012 2.97839 D8 -1.02378 -0.00001 -0.00021 -0.00022 -0.00043 -1.02422 D9 0.92465 0.00001 -0.00008 -0.00026 -0.00034 0.92431 D10 -1.30319 -0.00001 -0.00073 0.00010 -0.00063 -1.30382 D11 2.95489 -0.00001 -0.00065 0.00000 -0.00064 2.95425 D12 0.77802 -0.00002 -0.00076 -0.00011 -0.00087 0.77715 D13 2.71181 0.00000 -0.00065 0.00031 -0.00035 2.71146 D14 0.68672 0.00000 -0.00057 0.00021 -0.00037 0.68635 D15 -1.49016 -0.00001 -0.00068 0.00009 -0.00059 -1.49075 D16 0.76339 0.00001 -0.00076 0.00045 -0.00031 0.76308 D17 -1.26171 0.00001 -0.00068 0.00035 -0.00033 -1.26204 D18 2.84460 -0.00001 -0.00079 0.00024 -0.00055 2.84405 D19 -1.16487 0.00001 0.00046 -0.00078 -0.00032 -1.16519 D20 3.03562 0.00001 0.00045 -0.00082 -0.00037 3.03525 D21 0.93621 0.00002 0.00042 -0.00067 -0.00025 0.93596 D22 1.11612 0.00000 0.00034 -0.00086 -0.00052 1.11560 D23 -0.96658 0.00000 0.00033 -0.00090 -0.00057 -0.96715 D24 -3.06598 0.00000 0.00030 -0.00075 -0.00045 -3.06643 D25 3.10982 -0.00002 0.00037 -0.00090 -0.00053 3.10929 D26 1.02713 -0.00002 0.00035 -0.00094 -0.00058 1.02655 D27 -1.07227 -0.00001 0.00033 -0.00079 -0.00046 -1.07274 D28 1.03286 0.00001 0.00057 0.00055 0.00112 1.03399 D29 -1.10084 0.00001 0.00069 0.00024 0.00094 -1.09990 D30 3.09783 0.00001 0.00062 0.00048 0.00110 3.09893 D31 -0.98241 0.00002 0.00017 0.00115 0.00132 -0.98109 D32 -3.10430 0.00000 0.00030 0.00069 0.00099 -3.10331 D33 1.05549 0.00002 0.00023 0.00087 0.00109 1.05659 D34 1.10755 0.00001 0.00016 0.00094 0.00111 1.10866 D35 -1.01434 -0.00001 0.00029 0.00049 0.00078 -1.01356 D36 -3.13773 0.00001 0.00022 0.00067 0.00088 -3.13685 D37 3.12383 0.00001 0.00006 0.00100 0.00106 3.12489 D38 1.00194 -0.00001 0.00019 0.00055 0.00074 1.00267 D39 -1.12145 0.00000 0.00012 0.00072 0.00084 -1.12061 D40 1.09576 0.00000 -0.00026 0.00051 0.00025 1.09601 D41 -0.99744 0.00001 -0.00025 0.00057 0.00033 -0.99711 D42 -3.09717 0.00000 -0.00031 0.00053 0.00022 -3.09695 D43 -1.03037 -0.00001 -0.00019 0.00009 -0.00010 -1.03047 D44 -3.12356 -0.00001 -0.00018 0.00015 -0.00003 -3.12359 D45 1.05989 -0.00002 -0.00024 0.00010 -0.00013 1.05976 D46 -3.11735 0.00001 -0.00003 0.00030 0.00027 -3.11708 D47 1.07265 0.00002 -0.00002 0.00037 0.00034 1.07299 D48 -1.02709 0.00001 -0.00008 0.00032 0.00024 -1.02685 D49 -3.03449 0.00000 0.00045 -0.00114 -0.00070 -3.03519 D50 -0.97504 0.00000 0.00054 -0.00121 -0.00068 -0.97571 D51 1.12674 -0.00003 0.00036 -0.00121 -0.00085 1.12589 D52 1.90262 -0.00004 -0.00234 -0.00152 -0.00386 1.89875 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007211 0.001800 NO RMS Displacement 0.001115 0.001200 YES Predicted change in Energy=-5.330809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.210324 0.118849 2.044726 2 6 0 -1.145035 -0.762916 1.409989 3 1 0 -0.230634 -1.304677 1.647980 4 1 0 -1.992041 -1.413040 1.625403 5 6 0 -1.144968 -0.381759 -0.059142 6 6 0 -0.128410 0.707326 -0.411443 7 1 0 -0.526407 1.652163 -0.040004 8 1 0 -0.052632 0.789759 -1.497726 9 6 0 1.268402 0.572150 0.178459 10 1 0 1.208139 0.505638 1.269439 11 6 0 2.149389 1.745475 -0.210305 12 1 0 1.740478 2.670378 0.196449 13 1 0 2.204028 1.835277 -1.295500 14 1 0 3.155382 1.612385 0.180516 15 6 0 -1.074766 -1.595765 -0.965901 16 1 0 -0.110761 -2.083851 -0.848494 17 1 0 -1.184354 -1.300358 -2.008757 18 1 0 -1.866883 -2.301896 -0.718298 19 8 0 -2.486767 0.173617 -0.383073 20 8 0 -2.802632 1.215141 0.320920 21 8 0 1.793445 -0.660873 -0.311740 22 8 0 3.043859 -0.899689 0.326675 23 1 0 2.820932 -1.630082 0.912192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088422 0.000000 3 H 1.773027 1.089162 0.000000 4 H 1.770197 1.089259 1.764882 0.000000 5 C 2.163594 1.517770 2.145239 2.149131 0.000000 6 C 2.747655 2.552010 2.880942 3.481065 1.530886 7 H 2.676732 2.884058 3.417554 3.783799 2.125988 8 H 3.786732 3.472600 3.783360 4.285740 2.152946 9 C 3.135684 3.020554 2.815862 4.082293 2.605907 10 H 2.568977 2.677016 2.343203 3.748225 2.844243 11 C 4.361049 4.446415 4.291987 5.522453 3.924381 12 H 4.316672 4.646114 4.668328 5.713835 4.207929 13 H 5.075533 5.028568 4.944791 6.057246 4.202333 14 H 4.976477 5.064311 4.704020 6.143034 4.746268 15 C 3.467297 2.518616 2.762185 2.754930 1.516888 16 H 3.798901 2.813421 2.617989 3.179524 2.142377 17 H 4.294828 3.460955 3.779064 3.724536 2.155545 18 H 3.731673 2.723808 3.044837 2.509714 2.154664 19 O 2.743450 2.427429 3.376487 2.606954 1.487884 20 O 2.590137 2.801144 3.837414 3.044022 2.332892 21 O 3.896604 3.407261 2.889962 4.318354 2.962428 22 O 4.699701 4.328870 3.554176 5.225947 4.238323 23 H 4.537886 4.090070 3.155840 4.870368 4.269679 6 7 8 9 10 6 C 0.000000 7 H 1.090452 0.000000 8 H 1.092039 1.758737 0.000000 9 C 1.522281 2.106061 2.145246 0.000000 10 H 2.156943 2.457196 3.054091 1.094665 0.000000 11 C 2.511290 2.682833 2.723920 1.517882 2.147740 12 H 2.777741 2.496285 3.101967 2.150753 2.474023 13 H 2.737535 3.010827 2.495299 2.154865 3.055919 14 H 3.457288 3.688602 3.712757 2.154713 2.490461 15 C 2.550930 3.421552 2.649211 3.391143 3.824173 16 H 2.825243 3.845025 2.946611 3.164026 3.595913 17 H 2.774387 3.609191 2.431159 3.782355 4.442095 18 H 3.488821 4.229840 3.668426 4.346760 4.614012 19 O 2.418160 2.479275 2.747198 3.817779 4.061203 20 O 2.818811 2.345731 3.324294 4.123961 4.182030 21 O 2.361236 3.287201 2.630379 1.426993 2.050233 22 O 3.631888 4.403772 3.971263 2.310958 2.496721 23 H 3.989249 4.783774 4.463261 2.792586 2.700005 11 12 13 14 15 11 C 0.000000 12 H 1.090001 0.000000 13 H 1.090274 1.771492 0.000000 14 H 1.087417 1.766793 1.770135 0.000000 15 C 4.704252 5.241816 4.757223 5.431450 0.000000 16 H 4.492138 5.207848 4.573579 5.038722 1.086885 17 H 4.860593 5.402251 4.671410 5.666595 1.089414 18 H 5.724483 6.210743 5.832811 6.430600 1.089669 19 O 4.898421 4.943608 5.059367 5.849917 2.337552 20 O 5.008589 4.772113 5.297550 5.972893 3.541556 21 O 2.434644 3.370206 2.714245 2.695346 3.086841 22 O 2.843469 3.802780 3.288891 2.518792 4.372454 23 H 3.620132 4.491506 4.154899 3.340778 4.324913 16 17 18 19 20 16 H 0.000000 17 H 1.764277 0.000000 18 H 1.774390 1.770370 0.000000 19 O 3.310315 2.551809 2.573869 0.000000 20 O 4.415546 3.791299 3.784858 1.296205 0.000000 21 O 2.437001 3.486559 4.031904 4.361385 5.004359 22 O 3.568598 4.846913 5.212825 5.678341 6.217234 23 H 3.449745 4.968196 5.008537 5.753495 6.330037 21 22 23 21 O 0.000000 22 O 1.424129 0.000000 23 H 1.868985 0.962290 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.210232 0.114387 2.035444 2 6 0 -1.145757 -0.763525 1.395307 3 1 0 -0.232320 -1.308082 1.630605 4 1 0 -1.993866 -1.413735 1.606074 5 6 0 -1.144052 -0.373281 -0.071435 6 6 0 -0.125653 0.716481 -0.416245 7 1 0 -0.522550 1.659580 -0.039254 8 1 0 -0.048953 0.805527 -1.501942 9 6 0 1.270525 0.575619 0.173826 10 1 0 1.209362 0.502443 1.264329 11 6 0 2.153504 1.750043 -0.207024 12 1 0 1.745638 2.673005 0.205151 13 1 0 2.209074 1.846481 -1.291602 14 1 0 3.159014 1.613069 0.183698 15 6 0 -1.074946 -1.581751 -0.985643 16 1 0 -0.111738 -2.071960 -0.870558 17 1 0 -1.183335 -1.279734 -2.026729 18 1 0 -1.868271 -2.288246 -0.742994 19 8 0 -2.484803 0.186046 -0.392899 20 8 0 -2.799674 1.223650 0.317299 21 8 0 1.794138 -0.655109 -0.323616 22 8 0 3.043732 -0.899696 0.314219 23 1 0 2.819311 -1.633374 0.895040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1925165 0.7775498 0.6764777 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9153435122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.8996003690 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 -0.000044 0.000031 Ang= 0.02 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) = -537.185473595 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0058 = 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 0.000001288 0.000001146 0.000008635 2 6 -0.000004957 0.000018207 0.000003594 3 1 -0.000002987 0.000004747 -0.000002141 4 1 0.000004950 0.000006476 -0.000001266 5 6 -0.000041065 0.000035134 0.000005413 6 6 -0.000008174 0.000006429 0.000012886 7 1 -0.000005139 0.000007581 -0.000002795 8 1 0.000000832 -0.000003806 0.000005946 9 6 -0.000020996 0.000027187 -0.000016515 10 1 -0.000006885 -0.000006048 0.000003415 11 6 -0.000002890 0.000002612 0.000001342 12 1 0.000003202 0.000000325 -0.000003989 13 1 0.000000255 0.000002912 0.000001261 14 1 -0.000013752 0.000004357 -0.000006344 15 6 -0.000004923 -0.000010989 -0.000018360 16 1 -0.000005136 0.000003201 -0.000001193 17 1 -0.000003074 -0.000004557 0.000001582 18 1 0.000004237 -0.000002602 -0.000003004 19 8 0.000026169 0.000022030 0.000023381 20 8 0.000049724 -0.000061775 -0.000021006 21 8 0.000041557 -0.000001940 0.000010596 22 8 -0.000050662 -0.000069450 0.000008877 23 1 0.000038425 0.000018822 -0.000010315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069450 RMS 0.000019430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091597 RMS 0.000019297 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.22D-07 DEPred=-5.33D-07 R= 7.91D-01 Trust test= 7.91D-01 RLast= 6.13D-03 DXMaxT set to 4.42D-01 ITU= 0 1 1 1 -1 1 1 0 Eigenvalues --- 0.00288 0.00378 0.00398 0.00406 0.00442 Eigenvalues --- 0.00488 0.00881 0.01166 0.03234 0.03898 Eigenvalues --- 0.04471 0.04764 0.05007 0.05587 0.05640 Eigenvalues --- 0.05664 0.05701 0.05754 0.05783 0.06548 Eigenvalues --- 0.07480 0.08139 0.09040 0.12742 0.15823 Eigenvalues --- 0.15848 0.15992 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16011 0.16140 0.16526 0.16902 Eigenvalues --- 0.17662 0.18588 0.19993 0.24344 0.25333 Eigenvalues --- 0.27878 0.29170 0.29566 0.29866 0.30571 Eigenvalues --- 0.31469 0.33848 0.33998 0.34079 0.34132 Eigenvalues --- 0.34148 0.34192 0.34207 0.34242 0.34340 Eigenvalues --- 0.34413 0.34615 0.34896 0.37244 0.37908 Eigenvalues --- 0.42837 0.51312 0.56752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.05105682D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73547 0.21548 0.03800 0.00697 0.00408 Iteration 1 RMS(Cart)= 0.00035914 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00000 0.00003 -0.00003 0.00000 2.05682 R2 2.05822 0.00000 0.00003 -0.00005 -0.00002 2.05820 R3 2.05840 -0.00001 0.00002 -0.00005 -0.00003 2.05838 R4 2.86817 0.00000 0.00005 -0.00004 0.00001 2.86818 R5 2.89296 -0.00002 0.00000 -0.00005 -0.00005 2.89291 R6 2.86650 0.00003 0.00002 0.00007 0.00009 2.86659 R7 2.81169 -0.00008 -0.00005 -0.00019 -0.00024 2.81146 R8 2.06065 0.00001 0.00003 -0.00003 0.00001 2.06066 R9 2.06365 -0.00001 0.00003 -0.00005 -0.00002 2.06363 R10 2.87669 -0.00001 0.00001 -0.00006 -0.00005 2.87665 R11 2.06862 0.00000 0.00005 -0.00004 0.00001 2.06862 R12 2.86838 0.00000 0.00009 -0.00009 0.00000 2.86838 R13 2.69663 0.00005 -0.00002 0.00009 0.00007 2.69670 R14 2.05980 0.00000 0.00004 -0.00005 -0.00001 2.05979 R15 2.06032 0.00000 0.00003 -0.00004 -0.00001 2.06031 R16 2.05492 -0.00002 0.00002 -0.00007 -0.00004 2.05488 R17 2.05392 -0.00001 0.00003 -0.00005 -0.00002 2.05390 R18 2.05869 0.00000 0.00002 -0.00003 -0.00001 2.05868 R19 2.05918 0.00000 0.00003 -0.00004 -0.00002 2.05916 R20 2.44947 -0.00007 -0.00015 0.00005 -0.00010 2.44937 R21 2.69121 0.00000 -0.00003 -0.00009 -0.00012 2.69109 R22 1.81846 -0.00003 0.00006 -0.00012 -0.00007 1.81840 A1 1.90276 0.00000 -0.00004 0.00003 -0.00001 1.90275 A2 1.89817 0.00000 -0.00002 0.00002 -0.00001 1.89816 A3 1.94018 0.00001 0.00005 0.00001 0.00006 1.94024 A4 1.88887 0.00000 0.00000 0.00001 0.00000 1.88887 A5 1.91387 0.00000 -0.00001 -0.00003 -0.00003 1.91384 A6 1.91914 0.00000 0.00002 -0.00004 -0.00002 1.91913 A7 1.98388 -0.00001 -0.00005 -0.00004 -0.00008 1.98380 A8 1.95804 0.00002 0.00003 0.00007 0.00010 1.95813 A9 1.88014 0.00000 -0.00004 0.00003 -0.00001 1.88013 A10 1.98347 0.00000 0.00005 -0.00006 -0.00001 1.98346 A11 1.85791 0.00000 -0.00002 -0.00003 -0.00005 1.85787 A12 1.78271 0.00000 0.00003 0.00003 0.00006 1.78277 A13 1.87094 0.00001 0.00004 -0.00001 0.00003 1.87098 A14 1.90572 0.00001 -0.00001 0.00000 0.00000 1.90571 A15 2.04536 -0.00002 -0.00006 -0.00001 -0.00007 2.04529 A16 1.87418 0.00000 -0.00004 0.00005 0.00002 1.87420 A17 1.85443 0.00001 0.00004 0.00000 0.00004 1.85447 A18 1.90551 0.00001 0.00002 -0.00002 -0.00001 1.90550 A19 1.91887 0.00000 -0.00004 -0.00004 -0.00008 1.91879 A20 1.94408 -0.00002 -0.00006 0.00002 -0.00004 1.94404 A21 1.85586 0.00000 0.00005 -0.00007 -0.00003 1.85583 A22 1.91153 0.00001 -0.00004 0.00010 0.00005 1.91158 A23 1.88611 -0.00001 0.00006 -0.00010 -0.00004 1.88607 A24 1.94592 0.00002 0.00004 0.00009 0.00013 1.94605 A25 1.92048 0.00000 0.00006 -0.00007 0.00000 1.92048 A26 1.92590 0.00000 0.00001 0.00001 0.00002 1.92592 A27 1.92867 0.00000 -0.00001 0.00004 0.00003 1.92870 A28 1.89688 0.00000 -0.00002 -0.00001 -0.00003 1.89685 A29 1.89314 0.00000 -0.00003 0.00001 -0.00002 1.89312 A30 1.89805 0.00000 -0.00001 0.00001 0.00000 1.89805 A31 1.91333 0.00000 -0.00005 0.00005 0.00000 1.91333 A32 1.92896 0.00000 0.00005 -0.00003 0.00002 1.92898 A33 1.92747 0.00001 0.00000 0.00004 0.00005 1.92752 A34 1.89062 0.00000 -0.00001 -0.00001 -0.00002 1.89060 A35 1.90625 0.00000 0.00000 -0.00003 -0.00002 1.90622 A36 1.89664 -0.00001 0.00000 -0.00003 -0.00003 1.89661 A37 1.98389 -0.00009 -0.00011 -0.00008 -0.00018 1.98370 A38 1.89016 0.00009 0.00018 0.00007 0.00025 1.89041 A39 1.76873 0.00006 0.00020 0.00008 0.00028 1.76901 D1 0.87538 -0.00001 -0.00001 -0.00007 -0.00008 0.87530 D2 -3.12723 0.00000 0.00005 -0.00012 -0.00008 -3.12730 D3 -1.17870 0.00001 0.00007 -0.00004 0.00004 -1.17866 D4 -1.22989 -0.00001 0.00001 -0.00010 -0.00009 -1.22997 D5 1.05069 0.00000 0.00007 -0.00015 -0.00009 1.05060 D6 2.99922 0.00001 0.00009 -0.00006 0.00003 2.99925 D7 2.97839 0.00000 0.00000 -0.00007 -0.00006 2.97833 D8 -1.02422 0.00000 0.00006 -0.00012 -0.00006 -1.02428 D9 0.92431 0.00001 0.00009 -0.00003 0.00006 0.92436 D10 -1.30382 0.00001 -0.00003 -0.00019 -0.00023 -1.30405 D11 2.95425 0.00000 -0.00001 -0.00025 -0.00026 2.95399 D12 0.77715 0.00001 0.00002 -0.00021 -0.00019 0.77696 D13 2.71146 0.00000 -0.00008 -0.00020 -0.00028 2.71118 D14 0.68635 -0.00001 -0.00006 -0.00026 -0.00031 0.68604 D15 -1.49075 0.00000 -0.00003 -0.00022 -0.00024 -1.49099 D16 0.76308 0.00000 -0.00013 -0.00019 -0.00032 0.76276 D17 -1.26204 -0.00001 -0.00010 -0.00025 -0.00035 -1.26239 D18 2.84405 0.00000 -0.00007 -0.00021 -0.00029 2.84377 D19 -1.16519 0.00000 0.00018 -0.00050 -0.00032 -1.16551 D20 3.03525 0.00000 0.00019 -0.00050 -0.00031 3.03494 D21 0.93596 0.00000 0.00016 -0.00047 -0.00031 0.93565 D22 1.11560 0.00000 0.00019 -0.00054 -0.00035 1.11525 D23 -0.96715 0.00000 0.00020 -0.00054 -0.00034 -0.96749 D24 -3.06643 0.00000 0.00016 -0.00051 -0.00035 -3.06678 D25 3.10929 0.00000 0.00020 -0.00058 -0.00038 3.10892 D26 1.02655 0.00000 0.00022 -0.00058 -0.00037 1.02618 D27 -1.07274 0.00000 0.00018 -0.00055 -0.00037 -1.07311 D28 1.03399 -0.00001 -0.00007 -0.00030 -0.00038 1.03361 D29 -1.09990 0.00000 0.00002 -0.00026 -0.00025 -1.10015 D30 3.09893 0.00000 -0.00004 -0.00020 -0.00024 3.09869 D31 -0.98109 0.00000 -0.00032 0.00037 0.00004 -0.98105 D32 -3.10331 0.00001 -0.00020 0.00026 0.00006 -3.10325 D33 1.05659 -0.00001 -0.00025 0.00019 -0.00006 1.05653 D34 1.10866 0.00000 -0.00027 0.00035 0.00007 1.10873 D35 -1.01356 0.00001 -0.00015 0.00024 0.00009 -1.01347 D36 -3.13685 -0.00001 -0.00020 0.00017 -0.00003 -3.13688 D37 3.12489 0.00001 -0.00028 0.00039 0.00011 3.12500 D38 1.00267 0.00001 -0.00016 0.00029 0.00012 1.00280 D39 -1.12061 -0.00001 -0.00021 0.00022 0.00001 -1.12060 D40 1.09601 0.00000 -0.00014 0.00006 -0.00008 1.09593 D41 -0.99711 0.00000 -0.00016 0.00011 -0.00005 -0.99716 D42 -3.09695 0.00000 -0.00014 0.00006 -0.00008 -3.09703 D43 -1.03047 0.00000 -0.00002 0.00003 0.00001 -1.03046 D44 -3.12359 0.00001 -0.00004 0.00008 0.00004 -3.12355 D45 1.05976 0.00000 -0.00002 0.00003 0.00001 1.05977 D46 -3.11708 0.00000 -0.00009 0.00003 -0.00006 -3.11714 D47 1.07299 0.00000 -0.00011 0.00008 -0.00003 1.07296 D48 -1.02685 0.00000 -0.00009 0.00003 -0.00006 -1.02691 D49 -3.03519 0.00000 0.00027 0.00013 0.00040 -3.03478 D50 -0.97571 0.00000 0.00028 0.00000 0.00028 -0.97544 D51 1.12589 0.00002 0.00029 0.00011 0.00040 1.12628 D52 1.89875 0.00001 0.00001 -0.00015 -0.00014 1.89861 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-6.778194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5309 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5169 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4879 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5223 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5179 -DE/DX = 0.0 ! ! R13 R(9,21) 1.427 -DE/DX = 0.0001 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0903 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0874 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2962 -DE/DX = -0.0001 ! ! R21 R(21,22) 1.4241 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9623 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0201 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7569 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1639 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2243 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6567 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9588 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6681 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1873 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.7241 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.6446 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4506 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1416 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1971 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1896 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.1906 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3828 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.2509 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1777 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.9432 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.3876 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.3331 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5226 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.0663 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.4933 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0356 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.3458 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5048 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6835 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.469 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7504 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6259 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.5213 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4358 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3243 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.22 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.6697 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.6683 -DE/DX = -0.0001 ! ! A38 A(9,21,22) 108.2981 -DE/DX = 0.0001 ! ! A39 A(21,22,23) 101.3406 -DE/DX = 0.0001 ! ! D1 D(1,2,5,6) 50.1556 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.1769 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -67.5345 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -70.4674 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.2002 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 171.8425 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 170.6491 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -58.6834 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 52.959 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -74.7034 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 169.266 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 44.5275 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 155.3554 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 39.3249 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -85.4136 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 43.7212 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -72.3093 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 162.9522 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.7604 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.9069 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.6268 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 63.9191 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.4136 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.6937 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 178.1495 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.8168 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.4633 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 59.243 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -63.0198 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 177.5558 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -56.2124 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.8065 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 60.5381 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 63.5214 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -58.0727 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.7281 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.0431 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 57.449 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -64.2064 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.7966 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.1302 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -177.442 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.0416 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -178.9684 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 60.7198 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -178.5955 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 61.4777 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.8341 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -173.9033 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -55.9043 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 64.5087 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 108.7905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.210324 0.118849 2.044726 2 6 0 -1.145035 -0.762916 1.409989 3 1 0 -0.230634 -1.304677 1.647980 4 1 0 -1.992041 -1.413040 1.625403 5 6 0 -1.144968 -0.381759 -0.059142 6 6 0 -0.128410 0.707326 -0.411443 7 1 0 -0.526407 1.652163 -0.040004 8 1 0 -0.052632 0.789759 -1.497726 9 6 0 1.268402 0.572150 0.178459 10 1 0 1.208139 0.505638 1.269439 11 6 0 2.149389 1.745475 -0.210305 12 1 0 1.740478 2.670378 0.196449 13 1 0 2.204028 1.835277 -1.295500 14 1 0 3.155382 1.612385 0.180516 15 6 0 -1.074766 -1.595765 -0.965901 16 1 0 -0.110761 -2.083851 -0.848494 17 1 0 -1.184354 -1.300358 -2.008757 18 1 0 -1.866883 -2.301896 -0.718298 19 8 0 -2.486767 0.173617 -0.383073 20 8 0 -2.802632 1.215141 0.320920 21 8 0 1.793445 -0.660873 -0.311740 22 8 0 3.043859 -0.899689 0.326675 23 1 0 2.820932 -1.630082 0.912192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088422 0.000000 3 H 1.773027 1.089162 0.000000 4 H 1.770197 1.089259 1.764882 0.000000 5 C 2.163594 1.517770 2.145239 2.149131 0.000000 6 C 2.747655 2.552010 2.880942 3.481065 1.530886 7 H 2.676732 2.884058 3.417554 3.783799 2.125988 8 H 3.786732 3.472600 3.783360 4.285740 2.152946 9 C 3.135684 3.020554 2.815862 4.082293 2.605907 10 H 2.568977 2.677016 2.343203 3.748225 2.844243 11 C 4.361049 4.446415 4.291987 5.522453 3.924381 12 H 4.316672 4.646114 4.668328 5.713835 4.207929 13 H 5.075533 5.028568 4.944791 6.057246 4.202333 14 H 4.976477 5.064311 4.704020 6.143034 4.746268 15 C 3.467297 2.518616 2.762185 2.754930 1.516888 16 H 3.798901 2.813421 2.617989 3.179524 2.142377 17 H 4.294828 3.460955 3.779064 3.724536 2.155545 18 H 3.731673 2.723808 3.044837 2.509714 2.154664 19 O 2.743450 2.427429 3.376487 2.606954 1.487884 20 O 2.590137 2.801144 3.837414 3.044022 2.332892 21 O 3.896604 3.407261 2.889962 4.318354 2.962428 22 O 4.699701 4.328870 3.554176 5.225947 4.238323 23 H 4.537886 4.090070 3.155840 4.870368 4.269679 6 7 8 9 10 6 C 0.000000 7 H 1.090452 0.000000 8 H 1.092039 1.758737 0.000000 9 C 1.522281 2.106061 2.145246 0.000000 10 H 2.156943 2.457196 3.054091 1.094665 0.000000 11 C 2.511290 2.682833 2.723920 1.517882 2.147740 12 H 2.777741 2.496285 3.101967 2.150753 2.474023 13 H 2.737535 3.010827 2.495299 2.154865 3.055919 14 H 3.457288 3.688602 3.712757 2.154713 2.490461 15 C 2.550930 3.421552 2.649211 3.391143 3.824173 16 H 2.825243 3.845025 2.946611 3.164026 3.595913 17 H 2.774387 3.609191 2.431159 3.782355 4.442095 18 H 3.488821 4.229840 3.668426 4.346760 4.614012 19 O 2.418160 2.479275 2.747198 3.817779 4.061203 20 O 2.818811 2.345731 3.324294 4.123961 4.182030 21 O 2.361236 3.287201 2.630379 1.426993 2.050233 22 O 3.631888 4.403772 3.971263 2.310958 2.496721 23 H 3.989249 4.783774 4.463261 2.792586 2.700005 11 12 13 14 15 11 C 0.000000 12 H 1.090001 0.000000 13 H 1.090274 1.771492 0.000000 14 H 1.087417 1.766793 1.770135 0.000000 15 C 4.704252 5.241816 4.757223 5.431450 0.000000 16 H 4.492138 5.207848 4.573579 5.038722 1.086885 17 H 4.860593 5.402251 4.671410 5.666595 1.089414 18 H 5.724483 6.210743 5.832811 6.430600 1.089669 19 O 4.898421 4.943608 5.059367 5.849917 2.337552 20 O 5.008589 4.772113 5.297550 5.972893 3.541556 21 O 2.434644 3.370206 2.714245 2.695346 3.086841 22 O 2.843469 3.802780 3.288891 2.518792 4.372454 23 H 3.620132 4.491506 4.154899 3.340778 4.324913 16 17 18 19 20 16 H 0.000000 17 H 1.764277 0.000000 18 H 1.774390 1.770370 0.000000 19 O 3.310315 2.551809 2.573869 0.000000 20 O 4.415546 3.791299 3.784858 1.296205 0.000000 21 O 2.437001 3.486559 4.031904 4.361385 5.004359 22 O 3.568598 4.846913 5.212825 5.678341 6.217234 23 H 3.449745 4.968196 5.008537 5.753495 6.330037 21 22 23 21 O 0.000000 22 O 1.424129 0.000000 23 H 1.868985 0.962290 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.210232 0.114387 2.035444 2 6 0 -1.145757 -0.763525 1.395307 3 1 0 -0.232320 -1.308082 1.630605 4 1 0 -1.993866 -1.413735 1.606074 5 6 0 -1.144052 -0.373281 -0.071435 6 6 0 -0.125653 0.716481 -0.416245 7 1 0 -0.522550 1.659580 -0.039254 8 1 0 -0.048953 0.805527 -1.501942 9 6 0 1.270525 0.575619 0.173826 10 1 0 1.209362 0.502443 1.264329 11 6 0 2.153504 1.750043 -0.207024 12 1 0 1.745638 2.673005 0.205151 13 1 0 2.209074 1.846481 -1.291602 14 1 0 3.159014 1.613069 0.183698 15 6 0 -1.074946 -1.581751 -0.985643 16 1 0 -0.111738 -2.071960 -0.870558 17 1 0 -1.183335 -1.279734 -2.026729 18 1 0 -1.868271 -2.288246 -0.742994 19 8 0 -2.484803 0.186046 -0.392899 20 8 0 -2.799674 1.223650 0.317299 21 8 0 1.794138 -0.655109 -0.323616 22 8 0 3.043732 -0.899696 0.314219 23 1 0 2.819311 -1.633374 0.895040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1925165 0.7775498 0.6764777 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36786 -19.32172 -19.31961 -19.31897 -10.36653 Alpha occ. eigenvalues -- -10.35375 -10.29937 -10.28955 -10.28376 -10.27984 Alpha occ. eigenvalues -- -1.30476 -1.24618 -1.03236 -0.99285 -0.89493 Alpha occ. eigenvalues -- -0.86152 -0.80732 -0.80176 -0.71424 -0.66729 Alpha occ. eigenvalues -- -0.63396 -0.61280 -0.60095 -0.59707 -0.58075 Alpha occ. eigenvalues -- -0.55014 -0.53477 -0.52098 -0.50432 -0.49345 Alpha occ. eigenvalues -- -0.49015 -0.48032 -0.47255 -0.46487 -0.44135 Alpha occ. eigenvalues -- -0.43591 -0.42817 -0.39725 -0.36684 -0.36263 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.02525 0.03500 0.03674 0.04019 0.05083 Alpha virt. eigenvalues -- 0.05300 0.05580 0.06282 0.06350 0.07397 Alpha virt. eigenvalues -- 0.07744 0.08031 0.09069 0.09602 0.09793 Alpha virt. eigenvalues -- 0.10881 0.11097 0.11612 0.11960 0.12394 Alpha virt. eigenvalues -- 0.12580 0.13007 0.13324 0.13718 0.14160 Alpha virt. eigenvalues -- 0.14625 0.14993 0.15273 0.15748 0.16002 Alpha virt. eigenvalues -- 0.16576 0.17131 0.17277 0.17933 0.18251 Alpha virt. eigenvalues -- 0.18875 0.19187 0.19982 0.20751 0.20814 Alpha virt. eigenvalues -- 0.21467 0.21791 0.22497 0.22673 0.23204 Alpha virt. eigenvalues -- 0.23605 0.23781 0.24227 0.24919 0.25102 Alpha virt. eigenvalues -- 0.25692 0.26273 0.26680 0.27220 0.27402 Alpha virt. eigenvalues -- 0.28073 0.28573 0.28695 0.29076 0.29476 Alpha virt. eigenvalues -- 0.29744 0.30136 0.31238 0.31694 0.31900 Alpha virt. eigenvalues -- 0.32716 0.32942 0.33758 0.34074 0.34321 Alpha virt. eigenvalues -- 0.34840 0.34882 0.35382 0.35678 0.36395 Alpha virt. eigenvalues -- 0.36959 0.37246 0.38016 0.38560 0.39127 Alpha virt. eigenvalues -- 0.39491 0.40009 0.40157 0.40426 0.40915 Alpha virt. eigenvalues -- 0.41450 0.41593 0.42054 0.42193 0.42737 Alpha virt. eigenvalues -- 0.43395 0.43618 0.43852 0.44407 0.44553 Alpha virt. eigenvalues -- 0.45207 0.45736 0.46208 0.46623 0.46941 Alpha virt. eigenvalues -- 0.47768 0.48182 0.48462 0.48599 0.49001 Alpha virt. eigenvalues -- 0.49952 0.50493 0.50799 0.51406 0.51782 Alpha virt. eigenvalues -- 0.52139 0.52584 0.53098 0.53249 0.54036 Alpha virt. eigenvalues -- 0.54110 0.55131 0.55649 0.55811 0.56220 Alpha virt. eigenvalues -- 0.56909 0.57405 0.57840 0.58569 0.58807 Alpha virt. eigenvalues -- 0.59908 0.60189 0.60964 0.61589 0.61925 Alpha virt. eigenvalues -- 0.62281 0.63482 0.63825 0.64301 0.64697 Alpha virt. eigenvalues -- 0.65234 0.65945 0.66724 0.67713 0.68332 Alpha virt. eigenvalues -- 0.68724 0.69307 0.70415 0.71216 0.71463 Alpha virt. eigenvalues -- 0.72220 0.72581 0.73694 0.73920 0.74512 Alpha virt. eigenvalues -- 0.75111 0.75679 0.75848 0.76808 0.77357 Alpha virt. eigenvalues -- 0.77877 0.78459 0.79252 0.79991 0.80406 Alpha virt. eigenvalues -- 0.80879 0.81797 0.82190 0.82237 0.82931 Alpha virt. eigenvalues -- 0.83807 0.84625 0.84994 0.85650 0.86276 Alpha virt. eigenvalues -- 0.86634 0.86864 0.88058 0.88125 0.89113 Alpha virt. eigenvalues -- 0.89426 0.89833 0.90459 0.90865 0.91387 Alpha virt. eigenvalues -- 0.92037 0.92564 0.93217 0.93687 0.94319 Alpha virt. eigenvalues -- 0.94559 0.95125 0.95727 0.96175 0.96934 Alpha virt. eigenvalues -- 0.97782 0.97966 0.98582 0.99063 0.99804 Alpha virt. eigenvalues -- 1.00016 1.01116 1.01724 1.01950 1.02053 Alpha virt. eigenvalues -- 1.02555 1.03719 1.03827 1.04144 1.04427 Alpha virt. eigenvalues -- 1.05762 1.05925 1.07048 1.07188 1.07612 Alpha virt. eigenvalues -- 1.08193 1.09038 1.09986 1.10561 1.11446 Alpha virt. eigenvalues -- 1.11534 1.12660 1.13080 1.13890 1.14055 Alpha virt. eigenvalues -- 1.14517 1.15362 1.16260 1.17380 1.17626 Alpha virt. eigenvalues -- 1.18421 1.19508 1.19812 1.20070 1.20148 Alpha virt. eigenvalues -- 1.21413 1.22038 1.22496 1.23570 1.24331 Alpha virt. eigenvalues -- 1.24495 1.25634 1.25872 1.27621 1.28351 Alpha virt. eigenvalues -- 1.28763 1.29597 1.30588 1.30905 1.31243 Alpha virt. eigenvalues -- 1.32015 1.33519 1.33734 1.34829 1.35452 Alpha virt. eigenvalues -- 1.35748 1.36871 1.37532 1.37846 1.38564 Alpha virt. eigenvalues -- 1.39744 1.40739 1.41210 1.41544 1.41569 Alpha virt. eigenvalues -- 1.42509 1.42627 1.43851 1.44318 1.45341 Alpha virt. eigenvalues -- 1.45845 1.46448 1.47559 1.47941 1.48959 Alpha virt. eigenvalues -- 1.49252 1.49583 1.51086 1.51448 1.51801 Alpha virt. eigenvalues -- 1.52661 1.53300 1.54527 1.55097 1.55706 Alpha virt. eigenvalues -- 1.57018 1.57309 1.57751 1.58348 1.59217 Alpha virt. eigenvalues -- 1.59379 1.60607 1.61147 1.61548 1.62017 Alpha virt. eigenvalues -- 1.62670 1.63172 1.64256 1.64717 1.64972 Alpha virt. eigenvalues -- 1.65421 1.66223 1.66704 1.68208 1.68456 Alpha virt. eigenvalues -- 1.69085 1.69466 1.70393 1.70631 1.71587 Alpha virt. eigenvalues -- 1.72756 1.73110 1.73643 1.74729 1.75507 Alpha virt. eigenvalues -- 1.76181 1.76738 1.77316 1.78255 1.79121 Alpha virt. eigenvalues -- 1.79558 1.79638 1.80540 1.81330 1.81906 Alpha virt. eigenvalues -- 1.82212 1.83950 1.84266 1.85564 1.86995 Alpha virt. eigenvalues -- 1.88120 1.88598 1.89297 1.89539 1.91229 Alpha virt. eigenvalues -- 1.91772 1.92118 1.93345 1.93905 1.94582 Alpha virt. eigenvalues -- 1.95115 1.96160 1.97506 1.98339 1.99471 Alpha virt. eigenvalues -- 2.00092 2.01195 2.02191 2.02632 2.03189 Alpha virt. eigenvalues -- 2.04030 2.05891 2.06179 2.06961 2.07308 Alpha virt. eigenvalues -- 2.08025 2.10047 2.10320 2.10919 2.11197 Alpha virt. eigenvalues -- 2.12016 2.12977 2.14400 2.15320 2.16759 Alpha virt. eigenvalues -- 2.17168 2.18102 2.18811 2.19441 2.20518 Alpha virt. eigenvalues -- 2.20981 2.21368 2.21970 2.23317 2.24197 Alpha virt. eigenvalues -- 2.26264 2.26941 2.28053 2.29032 2.29628 Alpha virt. eigenvalues -- 2.29971 2.31283 2.31769 2.32805 2.33933 Alpha virt. eigenvalues -- 2.34927 2.35912 2.37021 2.37786 2.39485 Alpha virt. eigenvalues -- 2.39801 2.40699 2.41401 2.42795 2.43945 Alpha virt. eigenvalues -- 2.44311 2.46262 2.47153 2.49632 2.50427 Alpha virt. eigenvalues -- 2.52824 2.53805 2.55524 2.56654 2.57870 Alpha virt. eigenvalues -- 2.58651 2.60779 2.61881 2.62300 2.63586 Alpha virt. eigenvalues -- 2.65272 2.67185 2.67924 2.69230 2.69773 Alpha virt. eigenvalues -- 2.72781 2.74181 2.74898 2.75214 2.78268 Alpha virt. eigenvalues -- 2.80078 2.81094 2.82629 2.83632 2.86738 Alpha virt. eigenvalues -- 2.88503 2.90084 2.92159 2.93764 2.95553 Alpha virt. eigenvalues -- 2.97696 3.00050 3.00718 3.03387 3.04706 Alpha virt. eigenvalues -- 3.06836 3.08455 3.11613 3.13261 3.13768 Alpha virt. eigenvalues -- 3.17008 3.18255 3.20641 3.23361 3.25016 Alpha virt. eigenvalues -- 3.25759 3.26288 3.29443 3.30943 3.31876 Alpha virt. eigenvalues -- 3.32853 3.33769 3.34550 3.35463 3.37558 Alpha virt. eigenvalues -- 3.38793 3.40467 3.42798 3.43165 3.43847 Alpha virt. eigenvalues -- 3.45829 3.47001 3.48119 3.49980 3.50311 Alpha virt. eigenvalues -- 3.51225 3.52261 3.53288 3.53900 3.54339 Alpha virt. eigenvalues -- 3.55893 3.57487 3.57774 3.59102 3.60234 Alpha virt. eigenvalues -- 3.61583 3.62256 3.63249 3.64252 3.65895 Alpha virt. eigenvalues -- 3.66118 3.67696 3.68596 3.69183 3.70598 Alpha virt. eigenvalues -- 3.71894 3.72265 3.72456 3.73679 3.75489 Alpha virt. eigenvalues -- 3.76345 3.78096 3.78393 3.79252 3.79601 Alpha virt. eigenvalues -- 3.80520 3.81894 3.82475 3.83832 3.85141 Alpha virt. eigenvalues -- 3.86633 3.88052 3.88796 3.89978 3.91583 Alpha virt. eigenvalues -- 3.93665 3.94168 3.95513 3.96879 3.97533 Alpha virt. eigenvalues -- 3.99168 4.00103 4.00808 4.02344 4.02458 Alpha virt. eigenvalues -- 4.04909 4.06170 4.07006 4.07461 4.08700 Alpha virt. eigenvalues -- 4.09478 4.10240 4.10501 4.12204 4.13294 Alpha virt. eigenvalues -- 4.13891 4.16042 4.16268 4.17434 4.17592 Alpha virt. eigenvalues -- 4.19700 4.20189 4.21219 4.23794 4.23967 Alpha virt. eigenvalues -- 4.26061 4.27773 4.29547 4.31867 4.32148 Alpha virt. eigenvalues -- 4.33166 4.34915 4.36669 4.38265 4.39241 Alpha virt. eigenvalues -- 4.41738 4.42870 4.43692 4.45550 4.47728 Alpha virt. eigenvalues -- 4.48583 4.49167 4.50327 4.50805 4.52818 Alpha virt. eigenvalues -- 4.54886 4.56370 4.56624 4.58293 4.58908 Alpha virt. eigenvalues -- 4.60339 4.60864 4.61637 4.62895 4.64043 Alpha virt. eigenvalues -- 4.64831 4.66077 4.67841 4.68626 4.69533 Alpha virt. eigenvalues -- 4.71324 4.73343 4.73649 4.74805 4.76682 Alpha virt. eigenvalues -- 4.79193 4.79550 4.80759 4.82764 4.84536 Alpha virt. eigenvalues -- 4.85528 4.86886 4.88886 4.90421 4.91405 Alpha virt. eigenvalues -- 4.92265 4.93171 4.95607 4.97612 5.00058 Alpha virt. eigenvalues -- 5.00586 5.02439 5.04410 5.05370 5.06227 Alpha virt. eigenvalues -- 5.07312 5.08840 5.10501 5.11788 5.12649 Alpha virt. eigenvalues -- 5.13414 5.14545 5.17155 5.18230 5.18943 Alpha virt. eigenvalues -- 5.19717 5.21364 5.22809 5.23508 5.26056 Alpha virt. eigenvalues -- 5.26684 5.28064 5.28718 5.30547 5.30730 Alpha virt. eigenvalues -- 5.32581 5.33920 5.34505 5.37371 5.40518 Alpha virt. eigenvalues -- 5.41943 5.43023 5.46056 5.46860 5.49101 Alpha virt. eigenvalues -- 5.51787 5.52438 5.53901 5.55943 5.57313 Alpha virt. eigenvalues -- 5.60365 5.60957 5.64024 5.66349 5.67248 Alpha virt. eigenvalues -- 5.71322 5.76769 5.81016 5.82173 5.85264 Alpha virt. eigenvalues -- 5.85748 5.88906 5.89894 5.90853 5.94540 Alpha virt. eigenvalues -- 5.96350 5.96579 5.99178 5.99955 6.02602 Alpha virt. eigenvalues -- 6.03706 6.04680 6.06972 6.11274 6.12565 Alpha virt. eigenvalues -- 6.15946 6.16927 6.25871 6.28435 6.30534 Alpha virt. eigenvalues -- 6.33187 6.35558 6.36101 6.39268 6.45496 Alpha virt. eigenvalues -- 6.47894 6.51651 6.54425 6.57209 6.58434 Alpha virt. eigenvalues -- 6.59757 6.61319 6.63927 6.65578 6.67476 Alpha virt. eigenvalues -- 6.68300 6.70366 6.73216 6.74127 6.74780 Alpha virt. eigenvalues -- 6.76155 6.81149 6.82480 6.84738 6.86716 Alpha virt. eigenvalues -- 6.92823 6.93646 6.94634 6.96059 6.99324 Alpha virt. eigenvalues -- 7.01894 7.05993 7.06619 7.11616 7.15814 Alpha virt. eigenvalues -- 7.21151 7.21504 7.23651 7.27907 7.30056 Alpha virt. eigenvalues -- 7.35840 7.37369 7.42649 7.48502 7.51971 Alpha virt. eigenvalues -- 7.62400 7.75376 7.84091 7.84980 8.02756 Alpha virt. eigenvalues -- 8.23245 8.39993 8.41662 13.77110 15.20098 Alpha virt. eigenvalues -- 15.81333 15.84726 17.65950 17.79266 18.08589 Alpha virt. eigenvalues -- 18.19047 18.79018 19.85506 Beta occ. eigenvalues -- -19.35875 -19.32172 -19.31962 -19.30231 -10.36688 Beta occ. eigenvalues -- -10.35376 -10.29917 -10.28937 -10.28377 -10.27983 Beta occ. eigenvalues -- -1.27599 -1.24618 -1.03205 -0.97185 -0.88397 Beta occ. eigenvalues -- -0.85170 -0.80584 -0.80103 -0.71180 -0.65976 Beta occ. eigenvalues -- -0.63386 -0.60495 -0.59535 -0.57635 -0.57068 Beta occ. eigenvalues -- -0.53376 -0.51869 -0.51162 -0.50357 -0.49037 Beta occ. eigenvalues -- -0.48388 -0.47627 -0.47099 -0.46221 -0.43763 Beta occ. eigenvalues -- -0.42741 -0.42358 -0.39651 -0.36570 -0.34350 Beta virt. eigenvalues -- -0.02854 0.02531 0.03510 0.03670 0.04051 Beta virt. eigenvalues -- 0.05090 0.05305 0.05610 0.06316 0.06390 Beta virt. eigenvalues -- 0.07402 0.07782 0.08076 0.09107 0.09645 Beta virt. eigenvalues -- 0.09811 0.10891 0.11102 0.11637 0.11970 Beta virt. eigenvalues -- 0.12419 0.12613 0.13110 0.13372 0.13762 Beta virt. eigenvalues -- 0.14205 0.14649 0.15023 0.15330 0.15777 Beta virt. eigenvalues -- 0.16098 0.16704 0.17145 0.17366 0.17974 Beta virt. eigenvalues -- 0.18296 0.18919 0.19194 0.20035 0.20823 Beta virt. eigenvalues -- 0.20877 0.21534 0.21867 0.22649 0.23020 Beta virt. eigenvalues -- 0.23234 0.23810 0.23865 0.24282 0.24942 Beta virt. eigenvalues -- 0.25163 0.26005 0.26388 0.26900 0.27309 Beta virt. eigenvalues -- 0.27424 0.28183 0.28630 0.28791 0.29216 Beta virt. eigenvalues -- 0.29621 0.29771 0.30206 0.31323 0.31879 Beta virt. eigenvalues -- 0.32034 0.32816 0.32979 0.33781 0.34106 Beta virt. eigenvalues -- 0.34338 0.34866 0.34945 0.35412 0.35686 Beta virt. eigenvalues -- 0.36425 0.36972 0.37270 0.38029 0.38606 Beta virt. eigenvalues -- 0.39135 0.39512 0.40030 0.40195 0.40456 Beta virt. eigenvalues -- 0.40920 0.41471 0.41603 0.42068 0.42218 Beta virt. eigenvalues -- 0.42730 0.43402 0.43661 0.43870 0.44415 Beta virt. eigenvalues -- 0.44628 0.45290 0.45773 0.46220 0.46651 Beta virt. eigenvalues -- 0.46972 0.47824 0.48190 0.48476 0.48605 Beta virt. eigenvalues -- 0.49014 0.49974 0.50517 0.50835 0.51423 Beta virt. eigenvalues -- 0.51786 0.52187 0.52608 0.53111 0.53261 Beta virt. eigenvalues -- 0.54047 0.54138 0.55165 0.55676 0.55828 Beta virt. eigenvalues -- 0.56237 0.56934 0.57426 0.57861 0.58595 Beta virt. eigenvalues -- 0.58824 0.59929 0.60313 0.61026 0.61595 Beta virt. eigenvalues -- 0.61950 0.62310 0.63577 0.63867 0.64331 Beta virt. eigenvalues -- 0.64737 0.65281 0.66033 0.66764 0.67786 Beta virt. eigenvalues -- 0.68382 0.68803 0.69318 0.70452 0.71338 Beta virt. eigenvalues -- 0.71577 0.72268 0.72687 0.73738 0.73952 Beta virt. eigenvalues -- 0.74574 0.75130 0.75719 0.75897 0.76900 Beta virt. eigenvalues -- 0.77365 0.78103 0.78471 0.79358 0.80061 Beta virt. eigenvalues -- 0.80417 0.81003 0.81849 0.82249 0.82348 Beta virt. eigenvalues -- 0.82947 0.83910 0.84726 0.85085 0.85725 Beta virt. eigenvalues -- 0.86316 0.86682 0.86898 0.88111 0.88134 Beta virt. eigenvalues -- 0.89142 0.89488 0.89906 0.90476 0.91026 Beta virt. eigenvalues -- 0.91512 0.92094 0.92597 0.93277 0.93778 Beta virt. eigenvalues -- 0.94451 0.94661 0.95187 0.95777 0.96216 Beta virt. eigenvalues -- 0.96980 0.97845 0.98059 0.98637 0.99166 Beta virt. eigenvalues -- 0.99846 1.00081 1.01151 1.01745 1.02053 Beta virt. eigenvalues -- 1.02194 1.02663 1.03834 1.03875 1.04242 Beta virt. eigenvalues -- 1.04503 1.05789 1.05974 1.07121 1.07273 Beta virt. eigenvalues -- 1.07650 1.08272 1.09084 1.10010 1.10584 Beta virt. eigenvalues -- 1.11484 1.11692 1.12685 1.13125 1.13919 Beta virt. eigenvalues -- 1.14081 1.14580 1.15372 1.16351 1.17430 Beta virt. eigenvalues -- 1.17732 1.18426 1.19509 1.19833 1.20098 Beta virt. eigenvalues -- 1.20184 1.21438 1.22087 1.22497 1.23674 Beta virt. eigenvalues -- 1.24383 1.24511 1.25669 1.25898 1.27661 Beta virt. eigenvalues -- 1.28439 1.28814 1.29645 1.30611 1.30968 Beta virt. eigenvalues -- 1.31270 1.32037 1.33583 1.33775 1.34854 Beta virt. eigenvalues -- 1.35492 1.35768 1.36957 1.37677 1.37908 Beta virt. eigenvalues -- 1.38633 1.39775 1.40789 1.41357 1.41575 Beta virt. eigenvalues -- 1.41648 1.42563 1.42699 1.43970 1.44421 Beta virt. eigenvalues -- 1.45434 1.46172 1.46629 1.47601 1.48006 Beta virt. eigenvalues -- 1.49018 1.49489 1.49618 1.51190 1.51457 Beta virt. eigenvalues -- 1.51855 1.52728 1.53389 1.54566 1.55160 Beta virt. eigenvalues -- 1.55753 1.57050 1.57380 1.57799 1.58404 Beta virt. eigenvalues -- 1.59234 1.59481 1.60661 1.61201 1.61585 Beta virt. eigenvalues -- 1.62045 1.62723 1.63208 1.64277 1.64754 Beta virt. eigenvalues -- 1.65118 1.65440 1.66363 1.66749 1.68286 Beta virt. eigenvalues -- 1.68484 1.69166 1.69477 1.70454 1.70717 Beta virt. eigenvalues -- 1.71649 1.72848 1.73215 1.73716 1.74779 Beta virt. eigenvalues -- 1.75534 1.76288 1.76903 1.77380 1.78330 Beta virt. eigenvalues -- 1.79161 1.79610 1.79682 1.80566 1.81468 Beta virt. eigenvalues -- 1.81973 1.82299 1.83998 1.84312 1.85716 Beta virt. eigenvalues -- 1.87027 1.88228 1.88650 1.89333 1.89649 Beta virt. eigenvalues -- 1.91298 1.91812 1.92217 1.93421 1.93952 Beta virt. eigenvalues -- 1.94653 1.95343 1.96380 1.97589 1.98456 Beta virt. eigenvalues -- 1.99587 2.00189 2.01327 2.02293 2.02725 Beta virt. eigenvalues -- 2.03432 2.04332 2.06263 2.06353 2.07046 Beta virt. eigenvalues -- 2.07421 2.08171 2.10150 2.10421 2.11086 Beta virt. eigenvalues -- 2.11406 2.12264 2.13189 2.14473 2.15494 Beta virt. eigenvalues -- 2.17034 2.17421 2.18360 2.19030 2.19686 Beta virt. eigenvalues -- 2.20899 2.21235 2.21695 2.22563 2.23922 Beta virt. eigenvalues -- 2.24536 2.26421 2.27085 2.28168 2.29360 Beta virt. eigenvalues -- 2.30218 2.30422 2.31660 2.31919 2.33066 Beta virt. eigenvalues -- 2.34272 2.35267 2.35961 2.37279 2.37922 Beta virt. eigenvalues -- 2.39785 2.40065 2.40848 2.41556 2.43094 Beta virt. eigenvalues -- 2.44122 2.44406 2.46503 2.47250 2.49781 Beta virt. eigenvalues -- 2.50582 2.52970 2.53966 2.55696 2.56785 Beta virt. eigenvalues -- 2.58229 2.58899 2.60978 2.62093 2.62682 Beta virt. eigenvalues -- 2.63963 2.65597 2.67450 2.68081 2.69461 Beta virt. eigenvalues -- 2.70058 2.72960 2.74324 2.75014 2.75467 Beta virt. eigenvalues -- 2.78415 2.80271 2.81289 2.82890 2.83878 Beta virt. eigenvalues -- 2.86879 2.88749 2.90141 2.92513 2.93966 Beta virt. eigenvalues -- 2.95753 2.97902 3.00171 3.01073 3.03509 Beta virt. eigenvalues -- 3.04895 3.07141 3.08780 3.11727 3.13358 Beta virt. eigenvalues -- 3.13959 3.17268 3.18465 3.20912 3.23468 Beta virt. eigenvalues -- 3.25232 3.26115 3.26534 3.29508 3.31327 Beta virt. eigenvalues -- 3.32162 3.32961 3.33969 3.34973 3.35572 Beta virt. eigenvalues -- 3.37765 3.38892 3.40559 3.42890 3.43296 Beta virt. eigenvalues -- 3.44082 3.45851 3.47063 3.48177 3.50055 Beta virt. eigenvalues -- 3.50483 3.51285 3.52363 3.53416 3.54091 Beta virt. eigenvalues -- 3.54439 3.55959 3.57515 3.57809 3.59151 Beta virt. eigenvalues -- 3.60305 3.61641 3.62294 3.63286 3.64318 Beta virt. eigenvalues -- 3.65959 3.66397 3.67723 3.68650 3.69256 Beta virt. eigenvalues -- 3.70637 3.71913 3.72297 3.72483 3.73727 Beta virt. eigenvalues -- 3.75523 3.76394 3.78136 3.78457 3.79311 Beta virt. eigenvalues -- 3.79663 3.80612 3.81952 3.82505 3.83868 Beta virt. eigenvalues -- 3.85187 3.86701 3.88086 3.88863 3.90025 Beta virt. eigenvalues -- 3.91618 3.93690 3.94248 3.95598 3.96938 Beta virt. eigenvalues -- 3.97573 3.99201 4.00180 4.00921 4.02429 Beta virt. eigenvalues -- 4.02540 4.04971 4.06222 4.07059 4.07544 Beta virt. eigenvalues -- 4.08755 4.09504 4.10333 4.10573 4.12256 Beta virt. eigenvalues -- 4.13323 4.13976 4.16083 4.16395 4.17510 Beta virt. eigenvalues -- 4.17697 4.19750 4.20245 4.21306 4.23878 Beta virt. eigenvalues -- 4.24025 4.26122 4.27806 4.29650 4.32088 Beta virt. eigenvalues -- 4.32203 4.33275 4.34975 4.36829 4.38339 Beta virt. eigenvalues -- 4.39329 4.41843 4.42999 4.43929 4.45685 Beta virt. eigenvalues -- 4.48060 4.48712 4.49208 4.50582 4.50887 Beta virt. eigenvalues -- 4.52869 4.55008 4.56608 4.56722 4.58369 Beta virt. eigenvalues -- 4.58983 4.60517 4.61080 4.62846 4.62933 Beta virt. eigenvalues -- 4.64089 4.65414 4.66222 4.67920 4.68651 Beta virt. eigenvalues -- 4.69637 4.71893 4.73529 4.74484 4.75143 Beta virt. eigenvalues -- 4.76890 4.79451 4.79819 4.80950 4.83045 Beta virt. eigenvalues -- 4.84684 4.85772 4.86995 4.89040 4.90586 Beta virt. eigenvalues -- 4.91605 4.92599 4.93403 4.95713 4.97637 Beta virt. eigenvalues -- 5.00127 5.00785 5.02639 5.04580 5.05411 Beta virt. eigenvalues -- 5.06321 5.07336 5.08889 5.10607 5.12079 Beta virt. eigenvalues -- 5.12725 5.13452 5.14576 5.17323 5.18256 Beta virt. eigenvalues -- 5.18961 5.19834 5.21420 5.22906 5.23548 Beta virt. eigenvalues -- 5.26090 5.26761 5.28096 5.28789 5.30653 Beta virt. eigenvalues -- 5.30755 5.32674 5.33966 5.34548 5.37406 Beta virt. eigenvalues -- 5.40552 5.41979 5.43066 5.46089 5.46888 Beta virt. eigenvalues -- 5.49173 5.51822 5.52488 5.54046 5.56043 Beta virt. eigenvalues -- 5.57343 5.60406 5.61038 5.64085 5.66406 Beta virt. eigenvalues -- 5.67333 5.71378 5.76850 5.81207 5.82822 Beta virt. eigenvalues -- 5.85307 5.86008 5.89050 5.89963 5.91136 Beta virt. eigenvalues -- 5.94612 5.96578 5.96777 5.99350 6.00311 Beta virt. eigenvalues -- 6.03137 6.04585 6.05782 6.07280 6.11706 Beta virt. eigenvalues -- 6.13507 6.16079 6.17107 6.26900 6.31563 Beta virt. eigenvalues -- 6.31954 6.34364 6.35908 6.37367 6.41308 Beta virt. eigenvalues -- 6.45690 6.48022 6.51936 6.56086 6.57399 Beta virt. eigenvalues -- 6.59838 6.60113 6.62390 6.64767 6.66399 Beta virt. eigenvalues -- 6.68992 6.69391 6.71034 6.73664 6.74651 Beta virt. eigenvalues -- 6.76150 6.76533 6.81189 6.84674 6.88033 Beta virt. eigenvalues -- 6.91305 6.93027 6.94632 6.95152 6.96123 Beta virt. eigenvalues -- 7.00604 7.04771 7.06315 7.08942 7.11644 Beta virt. eigenvalues -- 7.15946 7.23040 7.23469 7.25414 7.29025 Beta virt. eigenvalues -- 7.30175 7.36430 7.39652 7.44123 7.48640 Beta virt. eigenvalues -- 7.54893 7.62445 7.75383 7.84185 7.86028 Beta virt. eigenvalues -- 8.03993 8.23248 8.40015 8.42659 13.79907 Beta virt. eigenvalues -- 15.20108 15.82149 15.85293 17.65954 17.79269 Beta virt. eigenvalues -- 18.08591 18.19055 18.79044 19.85536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404630 0.385397 -0.021070 -0.048821 0.023285 -0.086184 2 C 0.385397 6.762845 0.248230 0.578967 -0.662477 -0.026046 3 H -0.021070 0.248230 0.417156 -0.039224 0.069023 0.007296 4 H -0.048821 0.578967 -0.039224 0.599765 -0.268898 0.061680 5 C 0.023285 -0.662477 0.069023 -0.268898 7.917391 -0.993853 6 C -0.086184 -0.026046 0.007296 0.061680 -0.993853 7.067159 7 H -0.035957 -0.053681 0.007569 0.006159 -0.292840 0.563637 8 H -0.008082 0.005340 0.006660 0.006179 -0.189148 0.360552 9 C 0.015164 0.018795 -0.009285 -0.005763 0.133030 -0.251815 10 H 0.001618 -0.002898 -0.013795 0.007905 0.016001 -0.122554 11 C 0.003169 -0.015529 0.003315 -0.001089 0.041235 0.035222 12 H 0.001349 0.002058 0.000048 -0.000365 0.022307 -0.030404 13 H 0.000619 0.000192 -0.000945 -0.000012 0.007058 -0.004609 14 H -0.000053 0.000507 0.000917 0.000064 -0.001013 -0.007549 15 C 0.026627 -0.006284 -0.028232 -0.028915 -0.583090 -0.111823 16 H -0.004710 0.007277 -0.001257 0.011691 -0.092490 0.025663 17 H 0.004508 0.009436 0.000109 -0.008824 -0.055121 -0.082558 18 H 0.004615 -0.041544 -0.002512 -0.028336 -0.052324 -0.017951 19 O 0.001266 0.057062 -0.004590 0.000432 -0.581457 0.188633 20 O 0.015481 0.040981 -0.000135 0.002917 -0.165698 0.088629 21 O -0.005737 0.020220 0.005544 0.003326 -0.100063 0.038628 22 O 0.001210 -0.007244 -0.003425 -0.000346 0.016161 -0.018211 23 H 0.000203 0.001477 -0.000180 0.000232 -0.001367 0.001609 7 8 9 10 11 12 1 H -0.035957 -0.008082 0.015164 0.001618 0.003169 0.001349 2 C -0.053681 0.005340 0.018795 -0.002898 -0.015529 0.002058 3 H 0.007569 0.006660 -0.009285 -0.013795 0.003315 0.000048 4 H 0.006159 0.006179 -0.005763 0.007905 -0.001089 -0.000365 5 C -0.292840 -0.189148 0.133030 0.016001 0.041235 0.022307 6 C 0.563637 0.360552 -0.251815 -0.122554 0.035222 -0.030404 7 H 0.575625 -0.010722 -0.023826 -0.045444 0.008020 -0.016315 8 H -0.010722 0.713613 -0.039613 0.063354 -0.071139 -0.016548 9 C -0.023826 -0.039613 5.872037 0.375857 -0.555695 -0.013751 10 H -0.045444 0.063354 0.375857 0.769558 -0.175374 -0.011069 11 C 0.008020 -0.071139 -0.555695 -0.175374 6.604281 0.454322 12 H -0.016315 -0.016548 -0.013751 -0.011069 0.454322 0.375913 13 H -0.005585 -0.019815 -0.013985 -0.003822 0.381890 0.002491 14 H 0.005657 -0.011340 -0.048195 -0.043011 0.459280 -0.002222 15 C 0.006256 -0.108150 -0.091172 -0.007461 0.004600 0.000956 16 H 0.006603 0.023117 -0.003066 0.006926 -0.006426 -0.000370 17 H -0.004241 -0.046737 -0.001981 -0.002544 0.002458 0.000490 18 H -0.002831 -0.011578 -0.005255 -0.001405 0.002094 0.000230 19 O 0.047399 0.041269 -0.003240 0.006654 -0.008687 -0.001004 20 O -0.030569 -0.012105 -0.018543 -0.006852 0.005316 -0.000275 21 O 0.009935 -0.016465 0.014565 -0.023166 -0.005163 -0.000782 22 O -0.003176 -0.011436 -0.204754 0.010312 0.071145 0.007221 23 H -0.000428 0.000444 0.007338 0.036447 -0.019144 -0.001051 13 14 15 16 17 18 1 H 0.000619 -0.000053 0.026627 -0.004710 0.004508 0.004615 2 C 0.000192 0.000507 -0.006284 0.007277 0.009436 -0.041544 3 H -0.000945 0.000917 -0.028232 -0.001257 0.000109 -0.002512 4 H -0.000012 0.000064 -0.028915 0.011691 -0.008824 -0.028336 5 C 0.007058 -0.001013 -0.583090 -0.092490 -0.055121 -0.052324 6 C -0.004609 -0.007549 -0.111823 0.025663 -0.082558 -0.017951 7 H -0.005585 0.005657 0.006256 0.006603 -0.004241 -0.002831 8 H -0.019815 -0.011340 -0.108150 0.023117 -0.046737 -0.011578 9 C -0.013985 -0.048195 -0.091172 -0.003066 -0.001981 -0.005255 10 H -0.003822 -0.043011 -0.007461 0.006926 -0.002544 -0.001405 11 C 0.381890 0.459280 0.004600 -0.006426 0.002458 0.002094 12 H 0.002491 -0.002222 0.000956 -0.000370 0.000490 0.000230 13 H 0.402554 -0.012040 -0.000743 -0.001106 0.000438 0.000080 14 H -0.012040 0.398593 -0.000294 -0.000695 0.000189 0.000037 15 C -0.000743 -0.000294 6.922679 0.267806 0.512489 0.498483 16 H -0.001106 -0.000695 0.267806 0.396279 -0.039668 -0.034749 17 H 0.000438 0.000189 0.512489 -0.039668 0.422807 0.036321 18 H 0.000080 0.000037 0.498483 -0.034749 0.036321 0.416451 19 O -0.001357 -0.000756 0.021007 0.003800 0.021714 0.033778 20 O 0.000756 0.000644 0.000754 0.000382 -0.006535 -0.005519 21 O 0.003551 -0.011323 0.005027 0.018057 0.001899 -0.003663 22 O 0.006763 -0.016677 0.008924 -0.000646 0.001215 0.000801 23 H -0.000648 -0.002278 0.000381 -0.000698 0.000021 0.000037 19 20 21 22 23 1 H 0.001266 0.015481 -0.005737 0.001210 0.000203 2 C 0.057062 0.040981 0.020220 -0.007244 0.001477 3 H -0.004590 -0.000135 0.005544 -0.003425 -0.000180 4 H 0.000432 0.002917 0.003326 -0.000346 0.000232 5 C -0.581457 -0.165698 -0.100063 0.016161 -0.001367 6 C 0.188633 0.088629 0.038628 -0.018211 0.001609 7 H 0.047399 -0.030569 0.009935 -0.003176 -0.000428 8 H 0.041269 -0.012105 -0.016465 -0.011436 0.000444 9 C -0.003240 -0.018543 0.014565 -0.204754 0.007338 10 H 0.006654 -0.006852 -0.023166 0.010312 0.036447 11 C -0.008687 0.005316 -0.005163 0.071145 -0.019144 12 H -0.001004 -0.000275 -0.000782 0.007221 -0.001051 13 H -0.001357 0.000756 0.003551 0.006763 -0.000648 14 H -0.000756 0.000644 -0.011323 -0.016677 -0.002278 15 C 0.021007 0.000754 0.005027 0.008924 0.000381 16 H 0.003800 0.000382 0.018057 -0.000646 -0.000698 17 H 0.021714 -0.006535 0.001899 0.001215 0.000021 18 H 0.033778 -0.005519 -0.003663 0.000801 0.000037 19 O 8.794490 -0.302017 0.009152 -0.000303 -0.000015 20 O -0.302017 8.813341 0.001131 0.000063 0.000045 21 O 0.009152 0.001131 8.652209 -0.179710 0.018464 22 O -0.000303 0.000063 -0.179710 8.475332 0.205547 23 H -0.000015 0.000045 0.018464 0.205547 0.586220 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004956 -0.002188 -0.005157 0.003126 -0.004456 0.010618 2 C -0.002188 -0.015740 0.005751 -0.003766 0.017588 0.029651 3 H -0.005157 0.005751 0.012856 -0.006124 0.003186 -0.020502 4 H 0.003126 -0.003766 -0.006124 0.002242 -0.001977 0.006954 5 C -0.004456 0.017588 0.003186 -0.001977 -0.088950 0.045964 6 C 0.010618 0.029651 -0.020502 0.006954 0.045964 0.036802 7 H -0.003175 0.003303 0.003871 -0.001602 0.009825 -0.053408 8 H -0.000801 0.000075 0.000554 -0.000254 -0.005209 -0.032846 9 C -0.005407 -0.012628 0.011464 -0.003263 -0.005986 -0.010002 10 H 0.000610 -0.001225 -0.001940 -0.000142 -0.000813 0.011054 11 C 0.000884 0.001420 -0.001155 0.000407 -0.000275 0.009378 12 H 0.000275 0.000373 -0.000182 0.000070 -0.000754 0.001694 13 H 0.000070 -0.000025 -0.000008 0.000006 0.001145 0.000366 14 H 0.000109 0.000023 -0.000135 0.000043 -0.000394 0.001957 15 C 0.001610 -0.004029 -0.001853 0.000895 -0.000095 0.000169 16 H 0.000298 0.001461 -0.000243 -0.000772 0.005228 -0.006986 17 H -0.000367 -0.001252 0.001208 -0.000284 -0.002365 -0.000384 18 H 0.000791 0.001168 -0.003440 0.002884 -0.009569 0.004543 19 O 0.005030 -0.009317 -0.003789 0.003413 -0.006161 -0.032689 20 O -0.008952 -0.008018 0.004988 -0.006052 0.038555 0.009407 21 O -0.000625 -0.001343 0.001255 -0.000312 0.001530 -0.001824 22 O 0.000088 0.000225 -0.000282 0.000059 -0.000177 0.000360 23 H 0.000028 0.000153 -0.000069 0.000031 -0.000172 -0.000081 7 8 9 10 11 12 1 H -0.003175 -0.000801 -0.005407 0.000610 0.000884 0.000275 2 C 0.003303 0.000075 -0.012628 -0.001225 0.001420 0.000373 3 H 0.003871 0.000554 0.011464 -0.001940 -0.001155 -0.000182 4 H -0.001602 -0.000254 -0.003263 -0.000142 0.000407 0.000070 5 C 0.009825 -0.005209 -0.005986 -0.000813 -0.000275 -0.000754 6 C -0.053408 -0.032846 -0.010002 0.011054 0.009378 0.001694 7 H 0.019876 0.014729 0.020045 -0.004271 -0.006795 0.000112 8 H 0.014729 0.019570 0.012502 -0.001168 -0.005946 0.000142 9 C 0.020045 0.012502 0.004685 -0.007152 -0.004176 -0.001317 10 H -0.004271 -0.001168 -0.007152 0.004782 0.000827 -0.000960 11 C -0.006795 -0.005946 -0.004176 0.000827 0.004606 0.000266 12 H 0.000112 0.000142 -0.001317 -0.000960 0.000266 0.000953 13 H -0.002957 -0.003218 -0.000845 0.001530 0.001020 0.000012 14 H -0.000691 -0.000342 -0.002440 0.000770 0.000454 -0.001074 15 C -0.002550 -0.001983 -0.002682 -0.000499 0.001151 0.000404 16 H -0.000161 0.000563 0.001936 -0.000113 -0.000341 -0.000014 17 H 0.001723 0.001836 0.001157 -0.000029 -0.000312 -0.000037 18 H -0.000845 -0.001031 -0.002452 -0.000127 0.000327 0.000057 19 O 0.011183 0.013060 0.005871 -0.000589 -0.002152 -0.000118 20 O -0.018949 -0.008374 -0.002519 0.001057 0.001655 0.000146 21 O 0.001704 0.001276 0.001397 -0.002122 -0.000706 0.000025 22 O -0.000292 -0.000265 -0.000569 0.000734 0.000002 -0.000060 23 H -0.000017 -0.000052 0.000199 -0.000090 -0.000004 -0.000003 13 14 15 16 17 18 1 H 0.000070 0.000109 0.001610 0.000298 -0.000367 0.000791 2 C -0.000025 0.000023 -0.004029 0.001461 -0.001252 0.001168 3 H -0.000008 -0.000135 -0.001853 -0.000243 0.001208 -0.003440 4 H 0.000006 0.000043 0.000895 -0.000772 -0.000284 0.002884 5 C 0.001145 -0.000394 -0.000095 0.005228 -0.002365 -0.009569 6 C 0.000366 0.001957 0.000169 -0.006986 -0.000384 0.004543 7 H -0.002957 -0.000691 -0.002550 -0.000161 0.001723 -0.000845 8 H -0.003218 -0.000342 -0.001983 0.000563 0.001836 -0.001031 9 C -0.000845 -0.002440 -0.002682 0.001936 0.001157 -0.002452 10 H 0.001530 0.000770 -0.000499 -0.000113 -0.000029 -0.000127 11 C 0.001020 0.000454 0.001151 -0.000341 -0.000312 0.000327 12 H 0.000012 -0.001074 0.000404 -0.000014 -0.000037 0.000057 13 H 0.002677 0.000906 -0.000288 -0.000017 -0.000030 -0.000036 14 H 0.000906 0.001293 -0.000025 -0.000026 -0.000009 0.000015 15 C -0.000288 -0.000025 0.012686 -0.003853 -0.001375 0.005373 16 H -0.000017 -0.000026 -0.003853 -0.004456 0.004950 0.001552 17 H -0.000030 -0.000009 -0.001375 0.004950 0.000128 -0.006187 18 H -0.000036 0.000015 0.005373 0.001552 -0.006187 0.005852 19 O -0.000295 -0.000126 0.006566 0.000842 0.000875 0.002550 20 O 0.000204 0.000083 -0.000065 -0.000043 -0.000082 -0.000502 21 O -0.000635 -0.000444 -0.000583 -0.000070 -0.000097 0.000097 22 O 0.000195 0.000206 0.000064 0.000024 -0.000046 0.000020 23 H 0.000001 0.000004 0.000082 0.000010 -0.000008 0.000002 19 20 21 22 23 1 H 0.005030 -0.008952 -0.000625 0.000088 0.000028 2 C -0.009317 -0.008018 -0.001343 0.000225 0.000153 3 H -0.003789 0.004988 0.001255 -0.000282 -0.000069 4 H 0.003413 -0.006052 -0.000312 0.000059 0.000031 5 C -0.006161 0.038555 0.001530 -0.000177 -0.000172 6 C -0.032689 0.009407 -0.001824 0.000360 -0.000081 7 H 0.011183 -0.018949 0.001704 -0.000292 -0.000017 8 H 0.013060 -0.008374 0.001276 -0.000265 -0.000052 9 C 0.005871 -0.002519 0.001397 -0.000569 0.000199 10 H -0.000589 0.001057 -0.002122 0.000734 -0.000090 11 C -0.002152 0.001655 -0.000706 0.000002 -0.000004 12 H -0.000118 0.000146 0.000025 -0.000060 -0.000003 13 H -0.000295 0.000204 -0.000635 0.000195 0.000001 14 H -0.000126 0.000083 -0.000444 0.000206 0.000004 15 C 0.006566 -0.000065 -0.000583 0.000064 0.000082 16 H 0.000842 -0.000043 -0.000070 0.000024 0.000010 17 H 0.000875 -0.000082 -0.000097 -0.000046 -0.000008 18 H 0.002550 -0.000502 0.000097 0.000020 0.000002 19 O 0.479482 -0.175789 0.000182 -0.000039 -0.000007 20 O -0.175789 0.873909 -0.000091 0.000010 -0.000007 21 O 0.000182 -0.000091 0.001500 -0.000216 0.000065 22 O -0.000039 0.000010 -0.000216 -0.000066 -0.000073 23 H -0.000007 -0.000007 0.000065 -0.000073 0.000023 Mulliken charges and spin densities: 1 2 1 H 0.321474 -0.002635 2 C -1.323082 0.001661 3 H 0.358783 0.000252 4 H 0.151274 -0.004417 5 C 1.794348 -0.004332 6 C -0.685152 0.010195 7 H 0.288752 -0.009339 8 H 0.352352 0.002818 9 C 0.853154 -0.002183 10 H 0.164759 0.000123 11 C -1.218101 0.000534 12 H 0.226771 0.000011 13 H 0.258277 -0.000220 14 H 0.291557 0.000157 15 C -1.309825 0.009118 16 H 0.418283 -0.000234 17 H 0.234115 -0.000987 18 H 0.214740 0.001040 19 O -0.323229 0.297984 20 O -0.422195 0.700573 21 O -0.455636 -0.000038 22 O -0.358766 -0.000099 23 H 0.167345 0.000016 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.491551 -0.005138 5 C 1.794348 -0.004332 6 C -0.044049 0.003674 9 C 1.017914 -0.002059 11 C -0.441495 0.000482 15 C -0.442687 0.008937 19 O -0.323229 0.297984 20 O -0.422195 0.700573 21 O -0.455636 -0.000038 22 O -0.191421 -0.000083 Electronic spatial extent (au): = 1761.1719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5578 Y= -1.3552 Z= 1.3224 Tot= 2.4519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8093 YY= -57.9750 ZZ= -59.1141 XY= 4.0576 XZ= 3.1130 YZ= -3.0504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1765 YY= 5.6578 ZZ= 4.5187 XY= 4.0576 XZ= 3.1130 YZ= -3.0504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.0654 YYY= -8.8808 ZZZ= -0.4077 XYY= 10.7225 XXY= -16.1255 XXZ= 10.5767 XZZ= 1.8006 YZZ= -2.3322 YYZ= 4.6850 XYZ= -5.9405 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1531.0140 YYYY= -506.0682 ZZZZ= -261.1642 XXXY= 4.6752 XXXZ= 21.8231 YYYX= -40.7447 YYYZ= -6.3584 ZZZX= 6.3607 ZZZY= -3.1046 XXYY= -304.8048 XXZZ= -268.2708 YYZZ= -127.3597 XXYZ= -24.4859 YYXZ= 15.1645 ZZXY= -14.8389 N-N= 6.008996003690D+02 E-N=-2.459589674314D+03 KE= 5.340856007994D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.37577 -0.13408 -0.12534 2 C(13) 0.00285 3.20284 1.14285 1.06835 3 H(1) -0.00044 -1.97807 -0.70582 -0.65981 4 H(1) -0.00027 -1.18653 -0.42338 -0.39578 5 C(13) -0.00945 -10.61996 -3.78947 -3.54244 6 C(13) 0.00209 2.35237 0.83938 0.78467 7 H(1) -0.00045 -2.03300 -0.72542 -0.67814 8 H(1) -0.00019 -0.86183 -0.30752 -0.28747 9 C(13) -0.00085 -0.96067 -0.34279 -0.32045 10 H(1) 0.00000 0.01921 0.00686 0.00641 11 C(13) 0.00057 0.63752 0.22748 0.21265 12 H(1) 0.00001 0.02609 0.00931 0.00870 13 H(1) -0.00001 -0.03730 -0.01331 -0.01244 14 H(1) 0.00011 0.48604 0.17343 0.16212 15 C(13) -0.00092 -1.03584 -0.36961 -0.34552 16 H(1) -0.00050 -2.21355 -0.78985 -0.73836 17 H(1) -0.00011 -0.48316 -0.17240 -0.16116 18 H(1) -0.00009 -0.39815 -0.14207 -0.13281 19 O(17) 0.03959 -24.00032 -8.56391 -8.00565 20 O(17) 0.03983 -24.14599 -8.61589 -8.05423 21 O(17) 0.00003 -0.02082 -0.00743 -0.00694 22 O(17) -0.00008 0.04765 0.01700 0.01589 23 H(1) 0.00000 0.00639 0.00228 0.00213 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000362 -0.003940 0.003578 2 Atom -0.006614 -0.007910 0.014525 3 Atom 0.001547 -0.000445 -0.001102 4 Atom -0.004660 0.004167 0.000493 5 Atom 0.008822 -0.001592 -0.007230 6 Atom 0.007857 0.007536 -0.015393 7 Atom 0.017438 -0.006957 -0.010481 8 Atom 0.005488 -0.004692 -0.000795 9 Atom 0.005056 -0.002406 -0.002650 10 Atom 0.003309 -0.001963 -0.001346 11 Atom 0.002672 -0.001077 -0.001595 12 Atom 0.002006 -0.000643 -0.001364 13 Atom 0.001761 -0.000956 -0.000805 14 Atom 0.001417 -0.000693 -0.000724 15 Atom -0.000184 0.003293 -0.003108 16 Atom 0.000697 0.001382 -0.002079 17 Atom -0.001554 0.001043 0.000511 18 Atom -0.003672 0.007567 -0.003895 19 Atom -0.392820 0.033504 0.359316 20 Atom -0.767430 0.086559 0.680871 21 Atom 0.002557 -0.000786 -0.001771 22 Atom 0.000692 -0.000333 -0.000359 23 Atom 0.000933 -0.000335 -0.000598 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004784 0.009460 -0.004051 2 Atom -0.007228 0.008902 -0.005515 3 Atom -0.004071 0.002783 -0.002061 4 Atom -0.003082 0.002361 -0.007832 5 Atom -0.009378 0.001374 -0.000763 6 Atom 0.010833 -0.001713 0.000813 7 Atom 0.006177 -0.001802 0.001061 8 Atom 0.000689 -0.006040 -0.000585 9 Atom -0.000523 0.000045 -0.000004 10 Atom -0.000462 0.001754 -0.000189 11 Atom 0.001234 -0.000332 -0.000115 12 Atom 0.001334 0.000126 0.000120 13 Atom 0.000619 -0.000805 -0.000185 14 Atom 0.000248 0.000104 -0.000014 15 Atom -0.006431 -0.003117 0.002630 16 Atom -0.003448 -0.001134 0.000987 17 Atom -0.004138 -0.004101 0.005321 18 Atom -0.003399 -0.000840 0.002783 19 Atom 0.575711 -0.679915 -1.058805 20 Atom 1.070171 -1.229237 -1.873895 21 Atom -0.001449 -0.000134 0.000168 22 Atom -0.000277 0.000043 0.000010 23 Atom -0.000707 0.000259 -0.000097 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.328 -1.544 -1.444 0.7712 0.4196 -0.4787 1 H(1) Bbb -0.0056 -3.000 -1.070 -1.001 -0.1397 0.8452 0.5158 Bcc 0.0137 7.328 2.615 2.444 0.6210 -0.3309 0.7105 Baa -0.0147 -1.971 -0.703 -0.658 0.7162 0.6924 -0.0875 2 C(13) Bbb -0.0053 -0.705 -0.251 -0.235 -0.5907 0.6682 0.4522 Bcc 0.0199 2.676 0.955 0.893 0.3716 -0.2722 0.8876 Baa -0.0036 -1.947 -0.695 -0.649 0.6427 0.7613 -0.0861 3 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 -0.2728 0.3324 0.9028 Bcc 0.0063 3.388 1.209 1.130 0.7159 -0.5567 0.4214 Baa -0.0057 -3.064 -1.093 -1.022 0.3976 0.6419 0.6557 4 H(1) Bbb -0.0056 -2.974 -1.061 -0.992 0.8867 -0.0849 -0.4545 Bcc 0.0113 6.038 2.155 2.014 -0.2361 0.7621 -0.6029 Baa -0.0074 -0.986 -0.352 -0.329 -0.1440 -0.1041 0.9841 5 C(13) Bbb -0.0071 -0.953 -0.340 -0.318 0.4902 0.8564 0.1623 Bcc 0.0145 1.940 0.692 0.647 0.8596 -0.5058 0.0723 Baa -0.0157 -2.101 -0.750 -0.701 0.1122 -0.0871 0.9899 6 C(13) Bbb -0.0029 -0.387 -0.138 -0.129 -0.6918 0.7082 0.1408 Bcc 0.0185 2.488 0.888 0.830 0.7133 0.7006 -0.0192 Baa -0.0113 -6.025 -2.150 -2.010 0.1482 -0.4293 0.8909 7 H(1) Bbb -0.0077 -4.108 -1.466 -1.370 -0.1823 0.8736 0.4512 Bcc 0.0190 10.132 3.615 3.380 0.9720 0.2293 -0.0512 Baa -0.0048 -2.565 -0.915 -0.856 0.1468 0.9230 0.3556 8 H(1) Bbb -0.0044 -2.349 -0.838 -0.784 0.5013 -0.3793 0.7777 Bcc 0.0092 4.915 1.754 1.639 0.8527 0.0641 -0.5184 Baa -0.0027 -0.356 -0.127 -0.119 -0.0056 0.0030 1.0000 9 C(13) Bbb -0.0024 -0.328 -0.117 -0.109 0.0696 0.9976 -0.0026 Bcc 0.0051 0.683 0.244 0.228 0.9976 -0.0696 0.0058 Baa -0.0020 -1.077 -0.384 -0.359 -0.0381 0.9318 0.3610 10 H(1) Bbb -0.0019 -1.025 -0.366 -0.342 -0.3255 -0.3531 0.8771 Bcc 0.0039 2.101 0.750 0.701 0.9448 -0.0841 0.3167 Baa -0.0016 -0.218 -0.078 -0.073 0.0476 0.1015 0.9937 11 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 -0.2923 0.9527 -0.0833 Bcc 0.0031 0.412 0.147 0.137 0.9551 0.2865 -0.0750 Baa -0.0014 -0.742 -0.265 -0.247 0.0824 -0.2996 0.9505 12 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.3779 0.8731 0.3080 Bcc 0.0026 1.370 0.489 0.457 0.9222 0.3846 0.0413 Baa -0.0011 -0.583 -0.208 -0.194 -0.1629 0.9718 0.1705 13 H(1) Bbb -0.0010 -0.553 -0.197 -0.184 0.2984 -0.1162 0.9473 Bcc 0.0021 1.135 0.405 0.379 0.9404 0.2052 -0.2711 Baa -0.0008 -0.401 -0.143 -0.134 -0.1105 0.6507 0.7513 14 H(1) Bbb -0.0007 -0.373 -0.133 -0.124 -0.0557 0.7506 -0.6584 Bcc 0.0015 0.774 0.276 0.258 0.9923 0.1146 0.0467 Baa -0.0057 -0.759 -0.271 -0.253 0.7572 0.3903 0.5237 15 C(13) Bbb -0.0038 -0.513 -0.183 -0.171 -0.2723 -0.5401 0.7963 Bcc 0.0095 1.272 0.454 0.424 -0.5937 0.7456 0.3027 Baa -0.0026 -1.381 -0.493 -0.461 0.6360 0.3863 0.6680 16 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 -0.4000 -0.5753 0.7135 Bcc 0.0048 2.576 0.919 0.859 -0.6599 0.7210 0.2114 Baa -0.0048 -2.535 -0.904 -0.845 0.7797 -0.0181 0.6259 17 H(1) Bbb -0.0045 -2.399 -0.856 -0.800 0.4084 0.7724 -0.4864 Bcc 0.0092 4.933 1.760 1.646 -0.4747 0.6349 0.6096 Baa -0.0047 -2.482 -0.886 -0.828 0.8744 0.1372 0.4655 18 H(1) Bbb -0.0045 -2.406 -0.859 -0.803 -0.4077 -0.3125 0.8580 Bcc 0.0092 4.888 1.744 1.631 -0.2631 0.9400 0.2173 Baa -0.8752 63.325 22.596 21.123 0.0514 0.7439 0.6663 19 O(17) Bbb -0.7801 56.445 20.141 18.828 0.9156 -0.3016 0.2661 Bcc 1.6552 -119.770 -42.737 -39.951 -0.3989 -0.5964 0.6966 Baa -1.5183 109.862 39.202 36.646 -0.2862 0.8024 0.5237 20 O(17) Bbb -1.4700 106.365 37.954 35.479 0.8716 -0.0091 0.4902 Bcc 2.9882 -216.227 -77.155 -72.126 -0.3981 -0.5968 0.6967 Baa -0.0018 0.131 0.047 0.044 -0.0448 -0.2249 0.9734 21 O(17) Bbb -0.0013 0.094 0.034 0.031 0.3494 0.9093 0.2262 Bcc 0.0031 -0.225 -0.080 -0.075 0.9359 -0.3503 -0.0378 Baa -0.0004 0.030 0.011 0.010 0.2402 0.9001 -0.3635 22 O(17) Bbb -0.0004 0.026 0.009 0.009 0.0571 0.3607 0.9309 Bcc 0.0008 -0.055 -0.020 -0.018 0.9690 -0.2443 0.0352 Baa -0.0007 -0.353 -0.126 -0.118 0.4092 0.7164 -0.5651 23 H(1) Bbb -0.0006 -0.334 -0.119 -0.112 0.1233 0.5702 0.8122 Bcc 0.0013 0.688 0.245 0.229 0.9041 -0.4020 0.1451 --------------------------------------------------------------------------------- 1\1\GINC-NODE222\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.210323 5095,0.1188487861,2.0447263971\C,-1.1450347589,-0.7629162471,1.4099892 526\H,-0.2306338206,-1.3046767176,1.6479802517\H,-1.992041314,-1.41304 00914,1.6254029635\C,-1.144968288,-0.3817590095,-0.0591418154\C,-0.128 4101623,0.7073263837,-0.4114426827\H,-0.526407372,1.652163071,-0.04000 42032\H,-0.0526316717,0.789758957,-1.4977260755\C,1.2684016632,0.57214 98798,0.1784589069\H,1.2081394747,0.5056382512,1.2694386799\C,2.149388 761,1.7454748832,-0.2103049484\H,1.7404780046,2.6703778283,0.196448888 2\H,2.2040281474,1.8352766251,-1.2955000665\H,3.1553823073,1.612385009 3,0.180515724\C,-1.0747663479,-1.5957647163,-0.9659009016\H,-0.1107608 522,-2.0838512656,-0.8484939695\H,-1.1843540068,-1.3003578268,-2.00875 65521\H,-1.8668829502,-2.3018964752,-0.7182977939\O,-2.4867669658,0.17 3617487,-0.3830728664\O,-2.8026324454,1.2151405634,0.3209200979\O,1.79 34449523,-0.6608726544,-0.3117399486\O,3.04385936,-0.8996887846,0.3266 746605\H,2.8209317949,-1.6300819367,0.9121920014\\Version=EM64L-G09Rev D.01\State=2-A\HF=-537.1854736\S2=0.754654\S2-1=0.\S2A=0.750014\RMSD=6 .118e-09\RMSF=1.943e-05\Dipole=0.6140244,-0.5290404,0.5231157\Quadrupo le=-7.5713881,4.187121,3.3842671,3.0122782,2.3071263,-2.2718504\PG=C01 [X(C6H13O4)]\\@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 3 days 15 hours 41 minutes 29.6 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 21:48:42 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-p019.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.2103235095,0.1188487861,2.0447263971 C,0,-1.1450347589,-0.7629162471,1.4099892526 H,0,-0.2306338206,-1.3046767176,1.6479802517 H,0,-1.992041314,-1.4130400914,1.6254029635 C,0,-1.144968288,-0.3817590095,-0.0591418154 C,0,-0.1284101623,0.7073263837,-0.4114426827 H,0,-0.526407372,1.652163071,-0.0400042032 H,0,-0.0526316717,0.789758957,-1.4977260755 C,0,1.2684016632,0.5721498798,0.1784589069 H,0,1.2081394747,0.5056382512,1.2694386799 C,0,2.149388761,1.7454748832,-0.2103049484 H,0,1.7404780046,2.6703778283,0.1964488882 H,0,2.2040281474,1.8352766251,-1.2955000665 H,0,3.1553823073,1.6123850093,0.180515724 C,0,-1.0747663479,-1.5957647163,-0.9659009016 H,0,-0.1107608522,-2.0838512656,-0.8484939695 H,0,-1.1843540068,-1.3003578268,-2.0087565521 H,0,-1.8668829502,-2.3018964752,-0.7182977939 O,0,-2.4867669658,0.173617487,-0.3830728664 O,0,-2.8026324454,1.2151405634,0.3209200979 O,0,1.7934449523,-0.6608726544,-0.3117399486 O,0,3.04385936,-0.8996887846,0.3266746605 H,0,2.8209317949,-1.6300819367,0.9121920014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5309 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5169 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4879 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.092 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5223 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0947 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5179 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.427 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.09 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2962 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4241 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9623 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.0201 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7569 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1639 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2243 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.6567 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9588 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.6681 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.1873 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.7241 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.6446 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4506 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.1416 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1971 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.1896 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.1906 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3828 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.2509 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1777 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.9432 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.3876 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 106.3331 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5226 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 108.0663 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.4933 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.0356 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.3458 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5048 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6835 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.469 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7504 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6259 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.5213 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.4358 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.3243 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.22 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.6697 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.6683 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.2981 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.3406 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 50.1556 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.1769 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -67.5345 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -70.4674 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.2002 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 171.8425 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 170.6491 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -58.6834 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 52.959 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -74.7034 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 169.266 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 44.5275 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 155.3554 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 39.3249 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -85.4136 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 43.7212 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -72.3093 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 162.9522 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.7604 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.9069 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.6268 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 63.9191 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -55.4136 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.6937 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 178.1495 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.8168 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.4633 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 59.243 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -63.0198 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 177.5558 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -56.2124 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.8065 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 60.5381 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 63.5214 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -58.0727 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -179.7281 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 179.0431 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 57.449 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -64.2064 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 62.7966 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -57.1302 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -177.442 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.0416 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -178.9684 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 60.7198 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -178.5955 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 61.4777 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -58.8341 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -173.9033 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -55.9043 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 64.5087 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 108.7905 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.210324 0.118849 2.044726 2 6 0 -1.145035 -0.762916 1.409989 3 1 0 -0.230634 -1.304677 1.647980 4 1 0 -1.992041 -1.413040 1.625403 5 6 0 -1.144968 -0.381759 -0.059142 6 6 0 -0.128410 0.707326 -0.411443 7 1 0 -0.526407 1.652163 -0.040004 8 1 0 -0.052632 0.789759 -1.497726 9 6 0 1.268402 0.572150 0.178459 10 1 0 1.208139 0.505638 1.269439 11 6 0 2.149389 1.745475 -0.210305 12 1 0 1.740478 2.670378 0.196449 13 1 0 2.204028 1.835277 -1.295500 14 1 0 3.155382 1.612385 0.180516 15 6 0 -1.074766 -1.595765 -0.965901 16 1 0 -0.110761 -2.083851 -0.848494 17 1 0 -1.184354 -1.300358 -2.008757 18 1 0 -1.866883 -2.301896 -0.718298 19 8 0 -2.486767 0.173617 -0.383073 20 8 0 -2.802632 1.215141 0.320920 21 8 0 1.793445 -0.660873 -0.311740 22 8 0 3.043859 -0.899689 0.326675 23 1 0 2.820932 -1.630082 0.912192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088422 0.000000 3 H 1.773027 1.089162 0.000000 4 H 1.770197 1.089259 1.764882 0.000000 5 C 2.163594 1.517770 2.145239 2.149131 0.000000 6 C 2.747655 2.552010 2.880942 3.481065 1.530886 7 H 2.676732 2.884058 3.417554 3.783799 2.125988 8 H 3.786732 3.472600 3.783360 4.285740 2.152946 9 C 3.135684 3.020554 2.815862 4.082293 2.605907 10 H 2.568977 2.677016 2.343203 3.748225 2.844243 11 C 4.361049 4.446415 4.291987 5.522453 3.924381 12 H 4.316672 4.646114 4.668328 5.713835 4.207929 13 H 5.075533 5.028568 4.944791 6.057246 4.202333 14 H 4.976477 5.064311 4.704020 6.143034 4.746268 15 C 3.467297 2.518616 2.762185 2.754930 1.516888 16 H 3.798901 2.813421 2.617989 3.179524 2.142377 17 H 4.294828 3.460955 3.779064 3.724536 2.155545 18 H 3.731673 2.723808 3.044837 2.509714 2.154664 19 O 2.743450 2.427429 3.376487 2.606954 1.487884 20 O 2.590137 2.801144 3.837414 3.044022 2.332892 21 O 3.896604 3.407261 2.889962 4.318354 2.962428 22 O 4.699701 4.328870 3.554176 5.225947 4.238323 23 H 4.537886 4.090070 3.155840 4.870368 4.269679 6 7 8 9 10 6 C 0.000000 7 H 1.090452 0.000000 8 H 1.092039 1.758737 0.000000 9 C 1.522281 2.106061 2.145246 0.000000 10 H 2.156943 2.457196 3.054091 1.094665 0.000000 11 C 2.511290 2.682833 2.723920 1.517882 2.147740 12 H 2.777741 2.496285 3.101967 2.150753 2.474023 13 H 2.737535 3.010827 2.495299 2.154865 3.055919 14 H 3.457288 3.688602 3.712757 2.154713 2.490461 15 C 2.550930 3.421552 2.649211 3.391143 3.824173 16 H 2.825243 3.845025 2.946611 3.164026 3.595913 17 H 2.774387 3.609191 2.431159 3.782355 4.442095 18 H 3.488821 4.229840 3.668426 4.346760 4.614012 19 O 2.418160 2.479275 2.747198 3.817779 4.061203 20 O 2.818811 2.345731 3.324294 4.123961 4.182030 21 O 2.361236 3.287201 2.630379 1.426993 2.050233 22 O 3.631888 4.403772 3.971263 2.310958 2.496721 23 H 3.989249 4.783774 4.463261 2.792586 2.700005 11 12 13 14 15 11 C 0.000000 12 H 1.090001 0.000000 13 H 1.090274 1.771492 0.000000 14 H 1.087417 1.766793 1.770135 0.000000 15 C 4.704252 5.241816 4.757223 5.431450 0.000000 16 H 4.492138 5.207848 4.573579 5.038722 1.086885 17 H 4.860593 5.402251 4.671410 5.666595 1.089414 18 H 5.724483 6.210743 5.832811 6.430600 1.089669 19 O 4.898421 4.943608 5.059367 5.849917 2.337552 20 O 5.008589 4.772113 5.297550 5.972893 3.541556 21 O 2.434644 3.370206 2.714245 2.695346 3.086841 22 O 2.843469 3.802780 3.288891 2.518792 4.372454 23 H 3.620132 4.491506 4.154899 3.340778 4.324913 16 17 18 19 20 16 H 0.000000 17 H 1.764277 0.000000 18 H 1.774390 1.770370 0.000000 19 O 3.310315 2.551809 2.573869 0.000000 20 O 4.415546 3.791299 3.784858 1.296205 0.000000 21 O 2.437001 3.486559 4.031904 4.361385 5.004359 22 O 3.568598 4.846913 5.212825 5.678341 6.217234 23 H 3.449745 4.968196 5.008537 5.753495 6.330037 21 22 23 21 O 0.000000 22 O 1.424129 0.000000 23 H 1.868985 0.962290 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.210232 0.114387 2.035444 2 6 0 -1.145757 -0.763525 1.395307 3 1 0 -0.232320 -1.308082 1.630605 4 1 0 -1.993866 -1.413735 1.606074 5 6 0 -1.144052 -0.373281 -0.071435 6 6 0 -0.125653 0.716481 -0.416245 7 1 0 -0.522550 1.659580 -0.039254 8 1 0 -0.048953 0.805527 -1.501942 9 6 0 1.270525 0.575619 0.173826 10 1 0 1.209362 0.502443 1.264329 11 6 0 2.153504 1.750043 -0.207024 12 1 0 1.745638 2.673005 0.205151 13 1 0 2.209074 1.846481 -1.291602 14 1 0 3.159014 1.613069 0.183698 15 6 0 -1.074946 -1.581751 -0.985643 16 1 0 -0.111738 -2.071960 -0.870558 17 1 0 -1.183335 -1.279734 -2.026729 18 1 0 -1.868271 -2.288246 -0.742994 19 8 0 -2.484803 0.186046 -0.392899 20 8 0 -2.799674 1.223650 0.317299 21 8 0 1.794138 -0.655109 -0.323616 22 8 0 3.043732 -0.899696 0.314219 23 1 0 2.819311 -1.633374 0.895040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1925165 0.7775498 0.6764777 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 600.9153435122 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 600.8996003690 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.56D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p019.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) = -537.185473595 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0058 = 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: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11687717D+03 **** Warning!!: The largest beta MO coefficient is 0.11867297D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.12D+01 1.19D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.02D+00 3.83D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.17D-01 8.65D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 9.57D-03 1.20D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-04 9.02D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.19D-06 8.40D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.16D-08 9.04D-06. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D-10 8.59D-07. 3 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 9.99D-13 6.48D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.16D-14 6.90D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.29D-15 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 537 with 72 vectors. Isotropic polarizability for W= 0.000000 94.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36786 -19.32172 -19.31961 -19.31897 -10.36653 Alpha occ. eigenvalues -- -10.35375 -10.29937 -10.28955 -10.28376 -10.27984 Alpha occ. eigenvalues -- -1.30476 -1.24618 -1.03236 -0.99285 -0.89493 Alpha occ. eigenvalues -- -0.86152 -0.80732 -0.80176 -0.71424 -0.66729 Alpha occ. eigenvalues -- -0.63396 -0.61280 -0.60095 -0.59707 -0.58075 Alpha occ. eigenvalues -- -0.55014 -0.53477 -0.52098 -0.50432 -0.49345 Alpha occ. eigenvalues -- -0.49015 -0.48032 -0.47255 -0.46487 -0.44135 Alpha occ. eigenvalues -- -0.43591 -0.42817 -0.39725 -0.36684 -0.36263 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.02525 0.03500 0.03674 0.04019 0.05083 Alpha virt. eigenvalues -- 0.05300 0.05580 0.06282 0.06350 0.07397 Alpha virt. eigenvalues -- 0.07744 0.08031 0.09069 0.09602 0.09793 Alpha virt. eigenvalues -- 0.10881 0.11097 0.11612 0.11960 0.12394 Alpha virt. eigenvalues -- 0.12580 0.13007 0.13324 0.13718 0.14160 Alpha virt. eigenvalues -- 0.14625 0.14993 0.15273 0.15748 0.16002 Alpha virt. eigenvalues -- 0.16576 0.17131 0.17277 0.17933 0.18251 Alpha virt. eigenvalues -- 0.18875 0.19187 0.19982 0.20751 0.20814 Alpha virt. eigenvalues -- 0.21467 0.21791 0.22497 0.22673 0.23204 Alpha virt. eigenvalues -- 0.23605 0.23781 0.24227 0.24919 0.25102 Alpha virt. eigenvalues -- 0.25692 0.26273 0.26680 0.27220 0.27402 Alpha virt. eigenvalues -- 0.28073 0.28573 0.28695 0.29076 0.29476 Alpha virt. eigenvalues -- 0.29744 0.30136 0.31238 0.31694 0.31900 Alpha virt. eigenvalues -- 0.32716 0.32942 0.33758 0.34074 0.34321 Alpha virt. eigenvalues -- 0.34840 0.34882 0.35382 0.35678 0.36395 Alpha virt. eigenvalues -- 0.36959 0.37246 0.38016 0.38560 0.39127 Alpha virt. eigenvalues -- 0.39491 0.40009 0.40157 0.40426 0.40915 Alpha virt. eigenvalues -- 0.41450 0.41593 0.42054 0.42193 0.42737 Alpha virt. eigenvalues -- 0.43395 0.43618 0.43852 0.44407 0.44553 Alpha virt. eigenvalues -- 0.45207 0.45736 0.46208 0.46623 0.46941 Alpha virt. eigenvalues -- 0.47768 0.48182 0.48462 0.48599 0.49001 Alpha virt. eigenvalues -- 0.49952 0.50493 0.50799 0.51406 0.51782 Alpha virt. eigenvalues -- 0.52139 0.52584 0.53098 0.53249 0.54036 Alpha virt. eigenvalues -- 0.54110 0.55131 0.55649 0.55811 0.56220 Alpha virt. eigenvalues -- 0.56909 0.57405 0.57840 0.58569 0.58807 Alpha virt. eigenvalues -- 0.59908 0.60189 0.60964 0.61589 0.61925 Alpha virt. eigenvalues -- 0.62281 0.63482 0.63825 0.64301 0.64697 Alpha virt. eigenvalues -- 0.65234 0.65945 0.66724 0.67713 0.68332 Alpha virt. eigenvalues -- 0.68724 0.69307 0.70415 0.71216 0.71463 Alpha virt. eigenvalues -- 0.72220 0.72581 0.73694 0.73920 0.74512 Alpha virt. eigenvalues -- 0.75111 0.75679 0.75848 0.76808 0.77357 Alpha virt. eigenvalues -- 0.77877 0.78459 0.79252 0.79991 0.80406 Alpha virt. eigenvalues -- 0.80879 0.81797 0.82190 0.82237 0.82931 Alpha virt. eigenvalues -- 0.83807 0.84625 0.84994 0.85650 0.86276 Alpha virt. eigenvalues -- 0.86634 0.86864 0.88058 0.88125 0.89113 Alpha virt. eigenvalues -- 0.89426 0.89833 0.90459 0.90865 0.91387 Alpha virt. eigenvalues -- 0.92037 0.92564 0.93217 0.93687 0.94319 Alpha virt. eigenvalues -- 0.94559 0.95125 0.95727 0.96175 0.96934 Alpha virt. eigenvalues -- 0.97782 0.97966 0.98582 0.99063 0.99804 Alpha virt. eigenvalues -- 1.00016 1.01116 1.01724 1.01950 1.02053 Alpha virt. eigenvalues -- 1.02555 1.03719 1.03827 1.04144 1.04427 Alpha virt. eigenvalues -- 1.05762 1.05925 1.07048 1.07188 1.07612 Alpha virt. eigenvalues -- 1.08193 1.09038 1.09986 1.10561 1.11446 Alpha virt. eigenvalues -- 1.11534 1.12660 1.13080 1.13890 1.14055 Alpha virt. eigenvalues -- 1.14517 1.15362 1.16260 1.17380 1.17626 Alpha virt. eigenvalues -- 1.18421 1.19508 1.19812 1.20070 1.20148 Alpha virt. eigenvalues -- 1.21413 1.22038 1.22496 1.23570 1.24331 Alpha virt. eigenvalues -- 1.24495 1.25634 1.25872 1.27621 1.28351 Alpha virt. eigenvalues -- 1.28763 1.29597 1.30588 1.30905 1.31243 Alpha virt. eigenvalues -- 1.32015 1.33519 1.33734 1.34829 1.35452 Alpha virt. eigenvalues -- 1.35748 1.36871 1.37532 1.37846 1.38564 Alpha virt. eigenvalues -- 1.39744 1.40739 1.41210 1.41544 1.41569 Alpha virt. eigenvalues -- 1.42509 1.42627 1.43851 1.44318 1.45341 Alpha virt. eigenvalues -- 1.45845 1.46448 1.47559 1.47941 1.48959 Alpha virt. eigenvalues -- 1.49252 1.49583 1.51086 1.51448 1.51801 Alpha virt. eigenvalues -- 1.52661 1.53300 1.54527 1.55097 1.55706 Alpha virt. eigenvalues -- 1.57018 1.57309 1.57751 1.58348 1.59217 Alpha virt. eigenvalues -- 1.59379 1.60607 1.61147 1.61548 1.62017 Alpha virt. eigenvalues -- 1.62670 1.63172 1.64256 1.64717 1.64972 Alpha virt. eigenvalues -- 1.65421 1.66223 1.66704 1.68208 1.68456 Alpha virt. eigenvalues -- 1.69085 1.69466 1.70393 1.70631 1.71587 Alpha virt. eigenvalues -- 1.72756 1.73110 1.73643 1.74729 1.75507 Alpha virt. eigenvalues -- 1.76181 1.76738 1.77316 1.78255 1.79121 Alpha virt. eigenvalues -- 1.79558 1.79638 1.80540 1.81330 1.81906 Alpha virt. eigenvalues -- 1.82212 1.83950 1.84266 1.85564 1.86995 Alpha virt. eigenvalues -- 1.88120 1.88598 1.89297 1.89539 1.91229 Alpha virt. eigenvalues -- 1.91772 1.92118 1.93345 1.93905 1.94582 Alpha virt. eigenvalues -- 1.95115 1.96160 1.97506 1.98339 1.99471 Alpha virt. eigenvalues -- 2.00092 2.01195 2.02191 2.02632 2.03189 Alpha virt. eigenvalues -- 2.04030 2.05891 2.06179 2.06961 2.07308 Alpha virt. eigenvalues -- 2.08025 2.10047 2.10320 2.10919 2.11197 Alpha virt. eigenvalues -- 2.12016 2.12977 2.14400 2.15320 2.16759 Alpha virt. eigenvalues -- 2.17168 2.18102 2.18811 2.19441 2.20518 Alpha virt. eigenvalues -- 2.20981 2.21368 2.21970 2.23317 2.24197 Alpha virt. eigenvalues -- 2.26264 2.26941 2.28053 2.29032 2.29628 Alpha virt. eigenvalues -- 2.29971 2.31283 2.31769 2.32805 2.33933 Alpha virt. eigenvalues -- 2.34927 2.35912 2.37021 2.37786 2.39485 Alpha virt. eigenvalues -- 2.39801 2.40699 2.41401 2.42795 2.43945 Alpha virt. eigenvalues -- 2.44311 2.46262 2.47153 2.49632 2.50427 Alpha virt. eigenvalues -- 2.52824 2.53805 2.55524 2.56654 2.57870 Alpha virt. eigenvalues -- 2.58651 2.60779 2.61881 2.62300 2.63586 Alpha virt. eigenvalues -- 2.65272 2.67185 2.67924 2.69230 2.69773 Alpha virt. eigenvalues -- 2.72781 2.74181 2.74898 2.75214 2.78268 Alpha virt. eigenvalues -- 2.80078 2.81094 2.82629 2.83632 2.86738 Alpha virt. eigenvalues -- 2.88503 2.90084 2.92159 2.93764 2.95553 Alpha virt. eigenvalues -- 2.97696 3.00050 3.00718 3.03387 3.04706 Alpha virt. eigenvalues -- 3.06836 3.08455 3.11613 3.13261 3.13768 Alpha virt. eigenvalues -- 3.17008 3.18255 3.20641 3.23361 3.25016 Alpha virt. eigenvalues -- 3.25759 3.26288 3.29443 3.30943 3.31876 Alpha virt. eigenvalues -- 3.32853 3.33769 3.34550 3.35463 3.37558 Alpha virt. eigenvalues -- 3.38793 3.40467 3.42798 3.43165 3.43847 Alpha virt. eigenvalues -- 3.45829 3.47001 3.48119 3.49980 3.50311 Alpha virt. eigenvalues -- 3.51225 3.52261 3.53288 3.53900 3.54339 Alpha virt. eigenvalues -- 3.55893 3.57487 3.57774 3.59102 3.60234 Alpha virt. eigenvalues -- 3.61583 3.62256 3.63249 3.64252 3.65895 Alpha virt. eigenvalues -- 3.66118 3.67696 3.68596 3.69183 3.70598 Alpha virt. eigenvalues -- 3.71894 3.72265 3.72456 3.73679 3.75489 Alpha virt. eigenvalues -- 3.76345 3.78096 3.78393 3.79252 3.79601 Alpha virt. eigenvalues -- 3.80520 3.81894 3.82475 3.83832 3.85141 Alpha virt. eigenvalues -- 3.86633 3.88052 3.88796 3.89978 3.91583 Alpha virt. eigenvalues -- 3.93665 3.94168 3.95513 3.96879 3.97533 Alpha virt. eigenvalues -- 3.99168 4.00103 4.00808 4.02344 4.02458 Alpha virt. eigenvalues -- 4.04909 4.06170 4.07006 4.07461 4.08700 Alpha virt. eigenvalues -- 4.09478 4.10240 4.10501 4.12204 4.13294 Alpha virt. eigenvalues -- 4.13891 4.16042 4.16268 4.17434 4.17592 Alpha virt. eigenvalues -- 4.19700 4.20189 4.21219 4.23794 4.23967 Alpha virt. eigenvalues -- 4.26061 4.27773 4.29547 4.31867 4.32148 Alpha virt. eigenvalues -- 4.33166 4.34915 4.36669 4.38265 4.39241 Alpha virt. eigenvalues -- 4.41738 4.42870 4.43692 4.45550 4.47728 Alpha virt. eigenvalues -- 4.48583 4.49167 4.50327 4.50805 4.52818 Alpha virt. eigenvalues -- 4.54886 4.56370 4.56624 4.58293 4.58908 Alpha virt. eigenvalues -- 4.60339 4.60864 4.61637 4.62895 4.64043 Alpha virt. eigenvalues -- 4.64831 4.66077 4.67841 4.68626 4.69533 Alpha virt. eigenvalues -- 4.71324 4.73343 4.73649 4.74805 4.76682 Alpha virt. eigenvalues -- 4.79193 4.79550 4.80759 4.82764 4.84536 Alpha virt. eigenvalues -- 4.85528 4.86886 4.88886 4.90421 4.91405 Alpha virt. eigenvalues -- 4.92265 4.93171 4.95607 4.97612 5.00058 Alpha virt. eigenvalues -- 5.00586 5.02439 5.04410 5.05370 5.06227 Alpha virt. eigenvalues -- 5.07312 5.08840 5.10501 5.11788 5.12649 Alpha virt. eigenvalues -- 5.13414 5.14545 5.17155 5.18230 5.18943 Alpha virt. eigenvalues -- 5.19717 5.21364 5.22809 5.23508 5.26056 Alpha virt. eigenvalues -- 5.26684 5.28064 5.28718 5.30547 5.30730 Alpha virt. eigenvalues -- 5.32581 5.33920 5.34505 5.37371 5.40518 Alpha virt. eigenvalues -- 5.41943 5.43023 5.46056 5.46860 5.49101 Alpha virt. eigenvalues -- 5.51787 5.52438 5.53901 5.55943 5.57313 Alpha virt. eigenvalues -- 5.60365 5.60957 5.64024 5.66349 5.67248 Alpha virt. eigenvalues -- 5.71322 5.76769 5.81016 5.82173 5.85264 Alpha virt. eigenvalues -- 5.85748 5.88906 5.89894 5.90853 5.94540 Alpha virt. eigenvalues -- 5.96350 5.96579 5.99178 5.99955 6.02602 Alpha virt. eigenvalues -- 6.03706 6.04680 6.06972 6.11274 6.12565 Alpha virt. eigenvalues -- 6.15946 6.16927 6.25871 6.28435 6.30534 Alpha virt. eigenvalues -- 6.33187 6.35558 6.36101 6.39268 6.45496 Alpha virt. eigenvalues -- 6.47894 6.51651 6.54425 6.57209 6.58434 Alpha virt. eigenvalues -- 6.59757 6.61319 6.63927 6.65578 6.67476 Alpha virt. eigenvalues -- 6.68300 6.70366 6.73216 6.74127 6.74780 Alpha virt. eigenvalues -- 6.76155 6.81149 6.82480 6.84738 6.86716 Alpha virt. eigenvalues -- 6.92823 6.93646 6.94634 6.96059 6.99324 Alpha virt. eigenvalues -- 7.01894 7.05993 7.06619 7.11616 7.15814 Alpha virt. eigenvalues -- 7.21151 7.21504 7.23651 7.27907 7.30056 Alpha virt. eigenvalues -- 7.35840 7.37369 7.42649 7.48502 7.51971 Alpha virt. eigenvalues -- 7.62400 7.75376 7.84091 7.84980 8.02756 Alpha virt. eigenvalues -- 8.23245 8.39993 8.41662 13.77110 15.20098 Alpha virt. eigenvalues -- 15.81333 15.84726 17.65950 17.79266 18.08589 Alpha virt. eigenvalues -- 18.19047 18.79018 19.85506 Beta occ. eigenvalues -- -19.35875 -19.32172 -19.31962 -19.30231 -10.36688 Beta occ. eigenvalues -- -10.35376 -10.29917 -10.28937 -10.28377 -10.27983 Beta occ. eigenvalues -- -1.27599 -1.24618 -1.03205 -0.97185 -0.88397 Beta occ. eigenvalues -- -0.85170 -0.80584 -0.80103 -0.71180 -0.65976 Beta occ. eigenvalues -- -0.63386 -0.60495 -0.59535 -0.57635 -0.57068 Beta occ. eigenvalues -- -0.53376 -0.51869 -0.51162 -0.50357 -0.49037 Beta occ. eigenvalues -- -0.48388 -0.47627 -0.47099 -0.46221 -0.43763 Beta occ. eigenvalues -- -0.42741 -0.42358 -0.39651 -0.36570 -0.34350 Beta virt. eigenvalues -- -0.02854 0.02531 0.03510 0.03670 0.04051 Beta virt. eigenvalues -- 0.05090 0.05305 0.05610 0.06316 0.06390 Beta virt. eigenvalues -- 0.07402 0.07782 0.08076 0.09107 0.09645 Beta virt. eigenvalues -- 0.09811 0.10891 0.11102 0.11637 0.11970 Beta virt. eigenvalues -- 0.12419 0.12613 0.13110 0.13372 0.13762 Beta virt. eigenvalues -- 0.14205 0.14649 0.15023 0.15330 0.15777 Beta virt. eigenvalues -- 0.16098 0.16704 0.17145 0.17366 0.17974 Beta virt. eigenvalues -- 0.18296 0.18919 0.19194 0.20035 0.20823 Beta virt. eigenvalues -- 0.20877 0.21534 0.21867 0.22649 0.23020 Beta virt. eigenvalues -- 0.23234 0.23810 0.23865 0.24282 0.24942 Beta virt. eigenvalues -- 0.25163 0.26005 0.26388 0.26900 0.27309 Beta virt. eigenvalues -- 0.27424 0.28183 0.28630 0.28791 0.29216 Beta virt. eigenvalues -- 0.29621 0.29771 0.30206 0.31323 0.31879 Beta virt. eigenvalues -- 0.32034 0.32816 0.32979 0.33781 0.34106 Beta virt. eigenvalues -- 0.34338 0.34866 0.34945 0.35412 0.35686 Beta virt. eigenvalues -- 0.36425 0.36972 0.37270 0.38029 0.38606 Beta virt. eigenvalues -- 0.39135 0.39512 0.40030 0.40195 0.40456 Beta virt. eigenvalues -- 0.40920 0.41471 0.41603 0.42068 0.42218 Beta virt. eigenvalues -- 0.42730 0.43402 0.43661 0.43870 0.44415 Beta virt. eigenvalues -- 0.44628 0.45290 0.45773 0.46220 0.46651 Beta virt. eigenvalues -- 0.46972 0.47824 0.48190 0.48476 0.48605 Beta virt. eigenvalues -- 0.49014 0.49974 0.50517 0.50835 0.51423 Beta virt. eigenvalues -- 0.51786 0.52187 0.52608 0.53111 0.53261 Beta virt. eigenvalues -- 0.54047 0.54138 0.55165 0.55676 0.55828 Beta virt. eigenvalues -- 0.56237 0.56934 0.57426 0.57861 0.58595 Beta virt. eigenvalues -- 0.58824 0.59929 0.60313 0.61026 0.61595 Beta virt. eigenvalues -- 0.61950 0.62310 0.63577 0.63867 0.64331 Beta virt. eigenvalues -- 0.64737 0.65281 0.66033 0.66764 0.67786 Beta virt. eigenvalues -- 0.68382 0.68803 0.69318 0.70452 0.71338 Beta virt. eigenvalues -- 0.71577 0.72268 0.72687 0.73738 0.73952 Beta virt. eigenvalues -- 0.74574 0.75130 0.75719 0.75897 0.76900 Beta virt. eigenvalues -- 0.77365 0.78103 0.78471 0.79358 0.80061 Beta virt. eigenvalues -- 0.80417 0.81003 0.81849 0.82249 0.82348 Beta virt. eigenvalues -- 0.82947 0.83910 0.84726 0.85085 0.85725 Beta virt. eigenvalues -- 0.86316 0.86682 0.86898 0.88111 0.88134 Beta virt. eigenvalues -- 0.89142 0.89488 0.89906 0.90476 0.91026 Beta virt. eigenvalues -- 0.91512 0.92094 0.92597 0.93277 0.93778 Beta virt. eigenvalues -- 0.94451 0.94661 0.95187 0.95777 0.96216 Beta virt. eigenvalues -- 0.96980 0.97845 0.98059 0.98637 0.99166 Beta virt. eigenvalues -- 0.99846 1.00081 1.01151 1.01745 1.02053 Beta virt. eigenvalues -- 1.02194 1.02663 1.03834 1.03875 1.04242 Beta virt. eigenvalues -- 1.04503 1.05789 1.05974 1.07121 1.07273 Beta virt. eigenvalues -- 1.07650 1.08272 1.09084 1.10010 1.10584 Beta virt. eigenvalues -- 1.11484 1.11692 1.12685 1.13125 1.13919 Beta virt. eigenvalues -- 1.14081 1.14580 1.15372 1.16351 1.17430 Beta virt. eigenvalues -- 1.17732 1.18426 1.19509 1.19833 1.20098 Beta virt. eigenvalues -- 1.20184 1.21438 1.22087 1.22497 1.23674 Beta virt. eigenvalues -- 1.24383 1.24511 1.25669 1.25898 1.27661 Beta virt. eigenvalues -- 1.28439 1.28814 1.29645 1.30611 1.30968 Beta virt. eigenvalues -- 1.31270 1.32037 1.33583 1.33775 1.34854 Beta virt. eigenvalues -- 1.35492 1.35768 1.36957 1.37677 1.37908 Beta virt. eigenvalues -- 1.38633 1.39775 1.40789 1.41357 1.41575 Beta virt. eigenvalues -- 1.41648 1.42563 1.42699 1.43970 1.44421 Beta virt. eigenvalues -- 1.45434 1.46172 1.46629 1.47601 1.48006 Beta virt. eigenvalues -- 1.49018 1.49489 1.49618 1.51190 1.51457 Beta virt. eigenvalues -- 1.51855 1.52728 1.53389 1.54566 1.55160 Beta virt. eigenvalues -- 1.55753 1.57050 1.57380 1.57799 1.58404 Beta virt. eigenvalues -- 1.59234 1.59481 1.60661 1.61201 1.61585 Beta virt. eigenvalues -- 1.62045 1.62723 1.63208 1.64277 1.64754 Beta virt. eigenvalues -- 1.65118 1.65440 1.66363 1.66749 1.68286 Beta virt. eigenvalues -- 1.68484 1.69166 1.69477 1.70454 1.70717 Beta virt. eigenvalues -- 1.71649 1.72848 1.73215 1.73716 1.74779 Beta virt. eigenvalues -- 1.75534 1.76288 1.76903 1.77380 1.78330 Beta virt. eigenvalues -- 1.79161 1.79610 1.79682 1.80566 1.81468 Beta virt. eigenvalues -- 1.81973 1.82299 1.83998 1.84312 1.85716 Beta virt. eigenvalues -- 1.87027 1.88228 1.88650 1.89333 1.89649 Beta virt. eigenvalues -- 1.91298 1.91812 1.92217 1.93421 1.93952 Beta virt. eigenvalues -- 1.94653 1.95343 1.96380 1.97589 1.98456 Beta virt. eigenvalues -- 1.99587 2.00189 2.01327 2.02293 2.02725 Beta virt. eigenvalues -- 2.03432 2.04332 2.06263 2.06353 2.07046 Beta virt. eigenvalues -- 2.07421 2.08171 2.10150 2.10421 2.11086 Beta virt. eigenvalues -- 2.11406 2.12264 2.13189 2.14473 2.15494 Beta virt. eigenvalues -- 2.17034 2.17421 2.18360 2.19030 2.19686 Beta virt. eigenvalues -- 2.20899 2.21235 2.21695 2.22563 2.23922 Beta virt. eigenvalues -- 2.24536 2.26421 2.27085 2.28168 2.29360 Beta virt. eigenvalues -- 2.30218 2.30422 2.31660 2.31919 2.33066 Beta virt. eigenvalues -- 2.34272 2.35267 2.35961 2.37279 2.37922 Beta virt. eigenvalues -- 2.39785 2.40065 2.40848 2.41556 2.43094 Beta virt. eigenvalues -- 2.44122 2.44406 2.46503 2.47250 2.49781 Beta virt. eigenvalues -- 2.50582 2.52970 2.53966 2.55696 2.56785 Beta virt. eigenvalues -- 2.58229 2.58899 2.60978 2.62093 2.62682 Beta virt. eigenvalues -- 2.63963 2.65597 2.67450 2.68081 2.69461 Beta virt. eigenvalues -- 2.70058 2.72960 2.74324 2.75014 2.75467 Beta virt. eigenvalues -- 2.78415 2.80271 2.81289 2.82890 2.83878 Beta virt. eigenvalues -- 2.86879 2.88749 2.90141 2.92513 2.93966 Beta virt. eigenvalues -- 2.95753 2.97902 3.00171 3.01073 3.03509 Beta virt. eigenvalues -- 3.04895 3.07141 3.08780 3.11727 3.13358 Beta virt. eigenvalues -- 3.13959 3.17268 3.18465 3.20912 3.23468 Beta virt. eigenvalues -- 3.25232 3.26115 3.26534 3.29508 3.31327 Beta virt. eigenvalues -- 3.32162 3.32961 3.33969 3.34973 3.35572 Beta virt. eigenvalues -- 3.37765 3.38892 3.40559 3.42890 3.43296 Beta virt. eigenvalues -- 3.44082 3.45851 3.47063 3.48177 3.50055 Beta virt. eigenvalues -- 3.50483 3.51285 3.52363 3.53416 3.54091 Beta virt. eigenvalues -- 3.54439 3.55959 3.57515 3.57809 3.59151 Beta virt. eigenvalues -- 3.60305 3.61641 3.62294 3.63286 3.64318 Beta virt. eigenvalues -- 3.65959 3.66397 3.67723 3.68650 3.69256 Beta virt. eigenvalues -- 3.70637 3.71913 3.72297 3.72483 3.73727 Beta virt. eigenvalues -- 3.75523 3.76394 3.78136 3.78457 3.79311 Beta virt. eigenvalues -- 3.79663 3.80612 3.81952 3.82505 3.83868 Beta virt. eigenvalues -- 3.85187 3.86701 3.88086 3.88863 3.90025 Beta virt. eigenvalues -- 3.91618 3.93690 3.94248 3.95598 3.96938 Beta virt. eigenvalues -- 3.97573 3.99201 4.00180 4.00921 4.02429 Beta virt. eigenvalues -- 4.02540 4.04971 4.06222 4.07059 4.07544 Beta virt. eigenvalues -- 4.08755 4.09504 4.10333 4.10573 4.12256 Beta virt. eigenvalues -- 4.13323 4.13976 4.16083 4.16395 4.17510 Beta virt. eigenvalues -- 4.17697 4.19750 4.20245 4.21306 4.23878 Beta virt. eigenvalues -- 4.24025 4.26122 4.27806 4.29650 4.32088 Beta virt. eigenvalues -- 4.32203 4.33275 4.34975 4.36829 4.38339 Beta virt. eigenvalues -- 4.39329 4.41843 4.42999 4.43929 4.45685 Beta virt. eigenvalues -- 4.48060 4.48712 4.49208 4.50582 4.50887 Beta virt. eigenvalues -- 4.52869 4.55008 4.56608 4.56722 4.58369 Beta virt. eigenvalues -- 4.58983 4.60517 4.61080 4.62846 4.62933 Beta virt. eigenvalues -- 4.64089 4.65414 4.66222 4.67920 4.68651 Beta virt. eigenvalues -- 4.69637 4.71893 4.73529 4.74484 4.75143 Beta virt. eigenvalues -- 4.76890 4.79451 4.79819 4.80950 4.83045 Beta virt. eigenvalues -- 4.84684 4.85772 4.86995 4.89040 4.90586 Beta virt. eigenvalues -- 4.91605 4.92599 4.93403 4.95713 4.97637 Beta virt. eigenvalues -- 5.00127 5.00785 5.02639 5.04580 5.05411 Beta virt. eigenvalues -- 5.06321 5.07336 5.08889 5.10607 5.12079 Beta virt. eigenvalues -- 5.12725 5.13452 5.14576 5.17323 5.18256 Beta virt. eigenvalues -- 5.18961 5.19834 5.21420 5.22906 5.23548 Beta virt. eigenvalues -- 5.26090 5.26761 5.28096 5.28789 5.30653 Beta virt. eigenvalues -- 5.30755 5.32674 5.33966 5.34548 5.37406 Beta virt. eigenvalues -- 5.40552 5.41979 5.43066 5.46089 5.46888 Beta virt. eigenvalues -- 5.49173 5.51822 5.52488 5.54046 5.56043 Beta virt. eigenvalues -- 5.57343 5.60406 5.61038 5.64085 5.66406 Beta virt. eigenvalues -- 5.67333 5.71378 5.76850 5.81207 5.82822 Beta virt. eigenvalues -- 5.85307 5.86008 5.89050 5.89963 5.91136 Beta virt. eigenvalues -- 5.94612 5.96578 5.96777 5.99350 6.00311 Beta virt. eigenvalues -- 6.03137 6.04585 6.05782 6.07280 6.11706 Beta virt. eigenvalues -- 6.13507 6.16079 6.17107 6.26900 6.31563 Beta virt. eigenvalues -- 6.31954 6.34364 6.35908 6.37367 6.41308 Beta virt. eigenvalues -- 6.45690 6.48022 6.51936 6.56086 6.57399 Beta virt. eigenvalues -- 6.59838 6.60113 6.62390 6.64767 6.66399 Beta virt. eigenvalues -- 6.68992 6.69391 6.71034 6.73664 6.74651 Beta virt. eigenvalues -- 6.76150 6.76533 6.81189 6.84674 6.88033 Beta virt. eigenvalues -- 6.91305 6.93027 6.94632 6.95152 6.96123 Beta virt. eigenvalues -- 7.00604 7.04771 7.06315 7.08942 7.11644 Beta virt. eigenvalues -- 7.15946 7.23040 7.23469 7.25414 7.29025 Beta virt. eigenvalues -- 7.30175 7.36430 7.39652 7.44123 7.48640 Beta virt. eigenvalues -- 7.54893 7.62445 7.75383 7.84185 7.86029 Beta virt. eigenvalues -- 8.03993 8.23248 8.40015 8.42660 13.79907 Beta virt. eigenvalues -- 15.20108 15.82149 15.85293 17.65954 17.79269 Beta virt. eigenvalues -- 18.08591 18.19055 18.79044 19.85536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404630 0.385397 -0.021070 -0.048821 0.023285 -0.086184 2 C 0.385397 6.762844 0.248231 0.578967 -0.662476 -0.026046 3 H -0.021070 0.248231 0.417156 -0.039224 0.069024 0.007296 4 H -0.048821 0.578967 -0.039224 0.599765 -0.268898 0.061680 5 C 0.023285 -0.662476 0.069024 -0.268898 7.917388 -0.993853 6 C -0.086184 -0.026046 0.007296 0.061680 -0.993853 7.067159 7 H -0.035957 -0.053681 0.007569 0.006159 -0.292840 0.563637 8 H -0.008082 0.005340 0.006660 0.006179 -0.189148 0.360552 9 C 0.015164 0.018795 -0.009285 -0.005763 0.133031 -0.251816 10 H 0.001618 -0.002898 -0.013795 0.007905 0.016002 -0.122554 11 C 0.003169 -0.015529 0.003315 -0.001088 0.041234 0.035223 12 H 0.001349 0.002058 0.000048 -0.000365 0.022307 -0.030404 13 H 0.000619 0.000192 -0.000945 -0.000012 0.007058 -0.004609 14 H -0.000053 0.000507 0.000917 0.000064 -0.001013 -0.007549 15 C 0.026627 -0.006284 -0.028232 -0.028915 -0.583089 -0.111823 16 H -0.004710 0.007277 -0.001257 0.011691 -0.092490 0.025663 17 H 0.004508 0.009436 0.000109 -0.008824 -0.055121 -0.082558 18 H 0.004615 -0.041544 -0.002512 -0.028336 -0.052325 -0.017951 19 O 0.001266 0.057062 -0.004590 0.000432 -0.581457 0.188633 20 O 0.015481 0.040981 -0.000135 0.002917 -0.165698 0.088629 21 O -0.005737 0.020220 0.005544 0.003326 -0.100063 0.038628 22 O 0.001210 -0.007244 -0.003425 -0.000346 0.016161 -0.018211 23 H 0.000203 0.001477 -0.000180 0.000232 -0.001367 0.001609 7 8 9 10 11 12 1 H -0.035957 -0.008082 0.015164 0.001618 0.003169 0.001349 2 C -0.053681 0.005340 0.018795 -0.002898 -0.015529 0.002058 3 H 0.007569 0.006660 -0.009285 -0.013795 0.003315 0.000048 4 H 0.006159 0.006179 -0.005763 0.007905 -0.001088 -0.000365 5 C -0.292840 -0.189148 0.133031 0.016002 0.041234 0.022307 6 C 0.563637 0.360552 -0.251816 -0.122554 0.035223 -0.030404 7 H 0.575625 -0.010722 -0.023826 -0.045444 0.008020 -0.016315 8 H -0.010722 0.713614 -0.039613 0.063354 -0.071139 -0.016548 9 C -0.023826 -0.039613 5.872037 0.375857 -0.555695 -0.013751 10 H -0.045444 0.063354 0.375857 0.769558 -0.175374 -0.011069 11 C 0.008020 -0.071139 -0.555695 -0.175374 6.604280 0.454322 12 H -0.016315 -0.016548 -0.013751 -0.011069 0.454322 0.375913 13 H -0.005585 -0.019815 -0.013985 -0.003822 0.381889 0.002491 14 H 0.005657 -0.011340 -0.048195 -0.043011 0.459280 -0.002222 15 C 0.006256 -0.108150 -0.091172 -0.007461 0.004600 0.000956 16 H 0.006603 0.023117 -0.003066 0.006926 -0.006426 -0.000370 17 H -0.004241 -0.046737 -0.001981 -0.002544 0.002458 0.000490 18 H -0.002831 -0.011578 -0.005255 -0.001405 0.002094 0.000230 19 O 0.047399 0.041269 -0.003240 0.006654 -0.008687 -0.001004 20 O -0.030569 -0.012105 -0.018543 -0.006852 0.005316 -0.000275 21 O 0.009935 -0.016465 0.014565 -0.023166 -0.005163 -0.000782 22 O -0.003176 -0.011436 -0.204754 0.010312 0.071145 0.007221 23 H -0.000428 0.000444 0.007338 0.036447 -0.019144 -0.001051 13 14 15 16 17 18 1 H 0.000619 -0.000053 0.026627 -0.004710 0.004508 0.004615 2 C 0.000192 0.000507 -0.006284 0.007277 0.009436 -0.041544 3 H -0.000945 0.000917 -0.028232 -0.001257 0.000109 -0.002512 4 H -0.000012 0.000064 -0.028915 0.011691 -0.008824 -0.028336 5 C 0.007058 -0.001013 -0.583089 -0.092490 -0.055121 -0.052325 6 C -0.004609 -0.007549 -0.111823 0.025663 -0.082558 -0.017951 7 H -0.005585 0.005657 0.006256 0.006603 -0.004241 -0.002831 8 H -0.019815 -0.011340 -0.108150 0.023117 -0.046737 -0.011578 9 C -0.013985 -0.048195 -0.091172 -0.003066 -0.001981 -0.005255 10 H -0.003822 -0.043011 -0.007461 0.006926 -0.002544 -0.001405 11 C 0.381889 0.459280 0.004600 -0.006426 0.002458 0.002094 12 H 0.002491 -0.002222 0.000956 -0.000370 0.000490 0.000230 13 H 0.402554 -0.012040 -0.000743 -0.001106 0.000438 0.000080 14 H -0.012040 0.398593 -0.000294 -0.000695 0.000189 0.000037 15 C -0.000743 -0.000294 6.922678 0.267806 0.512488 0.498483 16 H -0.001106 -0.000695 0.267806 0.396279 -0.039668 -0.034749 17 H 0.000438 0.000189 0.512488 -0.039668 0.422807 0.036321 18 H 0.000080 0.000037 0.498483 -0.034749 0.036321 0.416451 19 O -0.001357 -0.000756 0.021007 0.003800 0.021714 0.033778 20 O 0.000756 0.000644 0.000754 0.000382 -0.006535 -0.005519 21 O 0.003551 -0.011323 0.005027 0.018057 0.001899 -0.003663 22 O 0.006763 -0.016677 0.008924 -0.000646 0.001215 0.000801 23 H -0.000648 -0.002278 0.000381 -0.000698 0.000021 0.000037 19 20 21 22 23 1 H 0.001266 0.015481 -0.005737 0.001210 0.000203 2 C 0.057062 0.040981 0.020220 -0.007244 0.001477 3 H -0.004590 -0.000135 0.005544 -0.003425 -0.000180 4 H 0.000432 0.002917 0.003326 -0.000346 0.000232 5 C -0.581457 -0.165698 -0.100063 0.016161 -0.001367 6 C 0.188633 0.088629 0.038628 -0.018211 0.001609 7 H 0.047399 -0.030569 0.009935 -0.003176 -0.000428 8 H 0.041269 -0.012105 -0.016465 -0.011436 0.000444 9 C -0.003240 -0.018543 0.014565 -0.204754 0.007338 10 H 0.006654 -0.006852 -0.023166 0.010312 0.036447 11 C -0.008687 0.005316 -0.005163 0.071145 -0.019144 12 H -0.001004 -0.000275 -0.000782 0.007221 -0.001051 13 H -0.001357 0.000756 0.003551 0.006763 -0.000648 14 H -0.000756 0.000644 -0.011323 -0.016677 -0.002278 15 C 0.021007 0.000754 0.005027 0.008924 0.000381 16 H 0.003800 0.000382 0.018057 -0.000646 -0.000698 17 H 0.021714 -0.006535 0.001899 0.001215 0.000021 18 H 0.033778 -0.005519 -0.003663 0.000801 0.000037 19 O 8.794490 -0.302017 0.009152 -0.000303 -0.000015 20 O -0.302017 8.813341 0.001131 0.000063 0.000045 21 O 0.009152 0.001131 8.652208 -0.179710 0.018464 22 O -0.000303 0.000063 -0.179710 8.475332 0.205547 23 H -0.000015 0.000045 0.018464 0.205547 0.586220 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004956 -0.002188 -0.005157 0.003126 -0.004456 0.010618 2 C -0.002188 -0.015740 0.005751 -0.003766 0.017588 0.029651 3 H -0.005157 0.005751 0.012856 -0.006124 0.003186 -0.020502 4 H 0.003126 -0.003766 -0.006124 0.002242 -0.001977 0.006954 5 C -0.004456 0.017588 0.003186 -0.001977 -0.088950 0.045964 6 C 0.010618 0.029651 -0.020502 0.006954 0.045964 0.036802 7 H -0.003175 0.003303 0.003871 -0.001602 0.009825 -0.053408 8 H -0.000801 0.000075 0.000554 -0.000254 -0.005209 -0.032846 9 C -0.005407 -0.012628 0.011464 -0.003263 -0.005985 -0.010002 10 H 0.000610 -0.001225 -0.001940 -0.000142 -0.000813 0.011054 11 C 0.000884 0.001420 -0.001155 0.000407 -0.000275 0.009378 12 H 0.000275 0.000373 -0.000182 0.000070 -0.000754 0.001694 13 H 0.000070 -0.000025 -0.000008 0.000006 0.001145 0.000366 14 H 0.000109 0.000023 -0.000135 0.000043 -0.000394 0.001957 15 C 0.001610 -0.004029 -0.001853 0.000895 -0.000096 0.000169 16 H 0.000298 0.001461 -0.000243 -0.000772 0.005228 -0.006986 17 H -0.000367 -0.001252 0.001208 -0.000284 -0.002365 -0.000384 18 H 0.000791 0.001168 -0.003440 0.002884 -0.009569 0.004543 19 O 0.005030 -0.009317 -0.003789 0.003413 -0.006161 -0.032689 20 O -0.008952 -0.008018 0.004988 -0.006052 0.038555 0.009407 21 O -0.000625 -0.001343 0.001255 -0.000312 0.001530 -0.001824 22 O 0.000088 0.000225 -0.000282 0.000059 -0.000177 0.000360 23 H 0.000028 0.000153 -0.000069 0.000031 -0.000172 -0.000081 7 8 9 10 11 12 1 H -0.003175 -0.000801 -0.005407 0.000610 0.000884 0.000275 2 C 0.003303 0.000075 -0.012628 -0.001225 0.001420 0.000373 3 H 0.003871 0.000554 0.011464 -0.001940 -0.001155 -0.000182 4 H -0.001602 -0.000254 -0.003263 -0.000142 0.000407 0.000070 5 C 0.009825 -0.005209 -0.005985 -0.000813 -0.000275 -0.000754 6 C -0.053408 -0.032846 -0.010002 0.011054 0.009378 0.001694 7 H 0.019876 0.014729 0.020045 -0.004271 -0.006795 0.000112 8 H 0.014729 0.019570 0.012502 -0.001168 -0.005946 0.000142 9 C 0.020045 0.012502 0.004685 -0.007152 -0.004176 -0.001317 10 H -0.004271 -0.001168 -0.007152 0.004782 0.000827 -0.000960 11 C -0.006795 -0.005946 -0.004176 0.000827 0.004606 0.000266 12 H 0.000112 0.000142 -0.001317 -0.000960 0.000266 0.000953 13 H -0.002957 -0.003218 -0.000845 0.001530 0.001020 0.000012 14 H -0.000691 -0.000342 -0.002440 0.000770 0.000454 -0.001074 15 C -0.002550 -0.001983 -0.002682 -0.000499 0.001151 0.000404 16 H -0.000161 0.000563 0.001936 -0.000113 -0.000341 -0.000014 17 H 0.001723 0.001836 0.001157 -0.000029 -0.000312 -0.000037 18 H -0.000845 -0.001031 -0.002452 -0.000127 0.000327 0.000057 19 O 0.011183 0.013060 0.005871 -0.000589 -0.002152 -0.000118 20 O -0.018949 -0.008374 -0.002519 0.001057 0.001655 0.000146 21 O 0.001704 0.001276 0.001397 -0.002122 -0.000706 0.000025 22 O -0.000292 -0.000265 -0.000569 0.000734 0.000002 -0.000060 23 H -0.000017 -0.000052 0.000199 -0.000090 -0.000004 -0.000003 13 14 15 16 17 18 1 H 0.000070 0.000109 0.001610 0.000298 -0.000367 0.000791 2 C -0.000025 0.000023 -0.004029 0.001461 -0.001252 0.001168 3 H -0.000008 -0.000135 -0.001853 -0.000243 0.001208 -0.003440 4 H 0.000006 0.000043 0.000895 -0.000772 -0.000284 0.002884 5 C 0.001145 -0.000394 -0.000096 0.005228 -0.002365 -0.009569 6 C 0.000366 0.001957 0.000169 -0.006986 -0.000384 0.004543 7 H -0.002957 -0.000691 -0.002550 -0.000161 0.001723 -0.000845 8 H -0.003218 -0.000342 -0.001983 0.000563 0.001836 -0.001031 9 C -0.000845 -0.002440 -0.002682 0.001936 0.001157 -0.002452 10 H 0.001530 0.000770 -0.000499 -0.000113 -0.000029 -0.000127 11 C 0.001020 0.000454 0.001151 -0.000341 -0.000312 0.000327 12 H 0.000012 -0.001074 0.000404 -0.000014 -0.000037 0.000057 13 H 0.002677 0.000906 -0.000288 -0.000017 -0.000030 -0.000036 14 H 0.000906 0.001293 -0.000025 -0.000026 -0.000009 0.000015 15 C -0.000288 -0.000025 0.012686 -0.003853 -0.001375 0.005373 16 H -0.000017 -0.000026 -0.003853 -0.004456 0.004950 0.001552 17 H -0.000030 -0.000009 -0.001375 0.004950 0.000128 -0.006187 18 H -0.000036 0.000015 0.005373 0.001552 -0.006187 0.005852 19 O -0.000295 -0.000126 0.006566 0.000842 0.000875 0.002550 20 O 0.000204 0.000083 -0.000065 -0.000043 -0.000082 -0.000502 21 O -0.000635 -0.000444 -0.000583 -0.000070 -0.000097 0.000097 22 O 0.000195 0.000206 0.000064 0.000024 -0.000046 0.000020 23 H 0.000001 0.000004 0.000082 0.000010 -0.000008 0.000002 19 20 21 22 23 1 H 0.005030 -0.008952 -0.000625 0.000088 0.000028 2 C -0.009317 -0.008018 -0.001343 0.000225 0.000153 3 H -0.003789 0.004988 0.001255 -0.000282 -0.000069 4 H 0.003413 -0.006052 -0.000312 0.000059 0.000031 5 C -0.006161 0.038555 0.001530 -0.000177 -0.000172 6 C -0.032689 0.009407 -0.001824 0.000360 -0.000081 7 H 0.011183 -0.018949 0.001704 -0.000292 -0.000017 8 H 0.013060 -0.008374 0.001276 -0.000265 -0.000052 9 C 0.005871 -0.002519 0.001397 -0.000569 0.000199 10 H -0.000589 0.001057 -0.002122 0.000734 -0.000090 11 C -0.002152 0.001655 -0.000706 0.000002 -0.000004 12 H -0.000118 0.000146 0.000025 -0.000060 -0.000003 13 H -0.000295 0.000204 -0.000635 0.000195 0.000001 14 H -0.000126 0.000083 -0.000444 0.000206 0.000004 15 C 0.006566 -0.000065 -0.000583 0.000064 0.000082 16 H 0.000842 -0.000043 -0.000070 0.000024 0.000010 17 H 0.000875 -0.000082 -0.000097 -0.000046 -0.000008 18 H 0.002550 -0.000502 0.000097 0.000020 0.000002 19 O 0.479482 -0.175789 0.000182 -0.000039 -0.000007 20 O -0.175789 0.873909 -0.000091 0.000010 -0.000007 21 O 0.000182 -0.000091 0.001500 -0.000216 0.000065 22 O -0.000039 0.000010 -0.000216 -0.000066 -0.000073 23 H -0.000007 -0.000007 0.000065 -0.000073 0.000023 Mulliken charges and spin densities: 1 2 1 H 0.321474 -0.002635 2 C -1.323081 0.001661 3 H 0.358783 0.000252 4 H 0.151274 -0.004417 5 C 1.794348 -0.004332 6 C -0.685153 0.010196 7 H 0.288752 -0.009339 8 H 0.352352 0.002818 9 C 0.853154 -0.002183 10 H 0.164759 0.000123 11 C -1.218101 0.000534 12 H 0.226772 0.000011 13 H 0.258278 -0.000220 14 H 0.291557 0.000157 15 C -1.309825 0.009118 16 H 0.418283 -0.000234 17 H 0.234115 -0.000987 18 H 0.214740 0.001040 19 O -0.323229 0.297984 20 O -0.422195 0.700573 21 O -0.455636 -0.000038 22 O -0.358766 -0.000099 23 H 0.167345 0.000016 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.491551 -0.005138 5 C 1.794348 -0.004332 6 C -0.044049 0.003674 9 C 1.017914 -0.002059 11 C -0.441494 0.000482 15 C -0.442687 0.008937 19 O -0.323229 0.297984 20 O -0.422195 0.700573 21 O -0.455636 -0.000038 22 O -0.191421 -0.000083 APT charges: 1 1 H 0.014602 2 C -0.042015 3 H 0.013787 4 H 0.003127 5 C 0.456564 6 C -0.034513 7 H 0.022578 8 H -0.007580 9 C 0.469757 10 H -0.054495 11 C -0.019941 12 H 0.005674 13 H -0.001764 14 H 0.009353 15 C -0.024355 16 H 0.039021 17 H 0.004932 18 H -0.002248 19 O -0.314845 20 O -0.146979 21 O -0.329564 22 O -0.300685 23 H 0.239587 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.010499 5 C 0.456564 6 C -0.019515 9 C 0.415262 11 C -0.006678 15 C 0.017351 19 O -0.314845 20 O -0.146979 21 O -0.329564 22 O -0.061098 Electronic spatial extent (au): = 1761.1719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5578 Y= -1.3552 Z= 1.3224 Tot= 2.4519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8093 YY= -57.9750 ZZ= -59.1141 XY= 4.0576 XZ= 3.1130 YZ= -3.0504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1765 YY= 5.6578 ZZ= 4.5187 XY= 4.0576 XZ= 3.1130 YZ= -3.0504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.0654 YYY= -8.8808 ZZZ= -0.4077 XYY= 10.7225 XXY= -16.1255 XXZ= 10.5767 XZZ= 1.8006 YZZ= -2.3322 YYZ= 4.6850 XYZ= -5.9405 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1531.0139 YYYY= -506.0682 ZZZZ= -261.1642 XXXY= 4.6752 XXXZ= 21.8231 YYYX= -40.7447 YYYZ= -6.3584 ZZZX= 6.3607 ZZZY= -3.1046 XXYY= -304.8047 XXZZ= -268.2708 YYZZ= -127.3597 XXYZ= -24.4859 YYXZ= 15.1645 ZZXY= -14.8389 N-N= 6.008996003690D+02 E-N=-2.459589672351D+03 KE= 5.340855991251D+02 Exact polarizability: 104.531 -3.246 95.091 0.466 0.596 84.390 Approx polarizability: 102.840 -6.341 102.038 1.466 2.664 96.403 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.37576 -0.13408 -0.12534 2 C(13) 0.00285 3.20282 1.14285 1.06835 3 H(1) -0.00044 -1.97806 -0.70582 -0.65981 4 H(1) -0.00027 -1.18653 -0.42338 -0.39578 5 C(13) -0.00945 -10.61996 -3.78946 -3.54244 6 C(13) 0.00209 2.35238 0.83939 0.78467 7 H(1) -0.00045 -2.03301 -0.72543 -0.67814 8 H(1) -0.00019 -0.86183 -0.30752 -0.28748 9 C(13) -0.00085 -0.96068 -0.34279 -0.32045 10 H(1) 0.00000 0.01921 0.00686 0.00641 11 C(13) 0.00057 0.63752 0.22748 0.21265 12 H(1) 0.00001 0.02609 0.00931 0.00870 13 H(1) -0.00001 -0.03730 -0.01331 -0.01244 14 H(1) 0.00011 0.48604 0.17343 0.16212 15 C(13) -0.00092 -1.03585 -0.36962 -0.34552 16 H(1) -0.00050 -2.21355 -0.78985 -0.73836 17 H(1) -0.00011 -0.48316 -0.17240 -0.16116 18 H(1) -0.00009 -0.39815 -0.14207 -0.13281 19 O(17) 0.03959 -24.00032 -8.56391 -8.00564 20 O(17) 0.03983 -24.14599 -8.61589 -8.05424 21 O(17) 0.00003 -0.02082 -0.00743 -0.00694 22 O(17) -0.00008 0.04765 0.01700 0.01589 23 H(1) 0.00000 0.00639 0.00228 0.00213 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000362 -0.003940 0.003578 2 Atom -0.006614 -0.007910 0.014525 3 Atom 0.001547 -0.000445 -0.001102 4 Atom -0.004660 0.004167 0.000493 5 Atom 0.008822 -0.001592 -0.007230 6 Atom 0.007857 0.007536 -0.015393 7 Atom 0.017438 -0.006957 -0.010481 8 Atom 0.005488 -0.004692 -0.000795 9 Atom 0.005056 -0.002406 -0.002650 10 Atom 0.003309 -0.001963 -0.001346 11 Atom 0.002672 -0.001077 -0.001595 12 Atom 0.002006 -0.000643 -0.001364 13 Atom 0.001761 -0.000956 -0.000805 14 Atom 0.001417 -0.000693 -0.000724 15 Atom -0.000184 0.003293 -0.003108 16 Atom 0.000697 0.001382 -0.002079 17 Atom -0.001554 0.001043 0.000511 18 Atom -0.003672 0.007567 -0.003895 19 Atom -0.392820 0.033505 0.359315 20 Atom -0.767431 0.086560 0.680871 21 Atom 0.002557 -0.000786 -0.001771 22 Atom 0.000692 -0.000333 -0.000359 23 Atom 0.000933 -0.000335 -0.000598 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004784 0.009460 -0.004051 2 Atom -0.007228 0.008902 -0.005515 3 Atom -0.004071 0.002783 -0.002061 4 Atom -0.003082 0.002361 -0.007832 5 Atom -0.009378 0.001374 -0.000763 6 Atom 0.010833 -0.001713 0.000813 7 Atom 0.006177 -0.001802 0.001061 8 Atom 0.000689 -0.006040 -0.000585 9 Atom -0.000523 0.000045 -0.000004 10 Atom -0.000462 0.001754 -0.000189 11 Atom 0.001234 -0.000332 -0.000115 12 Atom 0.001334 0.000126 0.000120 13 Atom 0.000619 -0.000805 -0.000185 14 Atom 0.000248 0.000104 -0.000014 15 Atom -0.006431 -0.003117 0.002630 16 Atom -0.003448 -0.001134 0.000987 17 Atom -0.004138 -0.004101 0.005321 18 Atom -0.003399 -0.000840 0.002783 19 Atom 0.575711 -0.679915 -1.058805 20 Atom 1.070171 -1.229237 -1.873896 21 Atom -0.001449 -0.000134 0.000168 22 Atom -0.000277 0.000043 0.000010 23 Atom -0.000707 0.000259 -0.000097 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.328 -1.544 -1.444 0.7712 0.4196 -0.4787 1 H(1) Bbb -0.0056 -3.000 -1.070 -1.001 -0.1397 0.8452 0.5158 Bcc 0.0137 7.328 2.615 2.444 0.6210 -0.3309 0.7105 Baa -0.0147 -1.971 -0.703 -0.658 0.7162 0.6924 -0.0875 2 C(13) Bbb -0.0053 -0.705 -0.251 -0.235 -0.5907 0.6682 0.4522 Bcc 0.0199 2.676 0.955 0.893 0.3716 -0.2722 0.8876 Baa -0.0036 -1.947 -0.695 -0.649 0.6427 0.7613 -0.0861 3 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 -0.2728 0.3324 0.9028 Bcc 0.0063 3.388 1.209 1.130 0.7159 -0.5567 0.4214 Baa -0.0057 -3.064 -1.093 -1.022 0.3976 0.6419 0.6557 4 H(1) Bbb -0.0056 -2.974 -1.061 -0.992 0.8867 -0.0849 -0.4545 Bcc 0.0113 6.038 2.155 2.014 -0.2361 0.7621 -0.6029 Baa -0.0074 -0.986 -0.352 -0.329 -0.1440 -0.1041 0.9841 5 C(13) Bbb -0.0071 -0.953 -0.340 -0.318 0.4902 0.8563 0.1623 Bcc 0.0145 1.940 0.692 0.647 0.8596 -0.5058 0.0723 Baa -0.0157 -2.101 -0.750 -0.701 0.1122 -0.0871 0.9899 6 C(13) Bbb -0.0029 -0.387 -0.138 -0.129 -0.6918 0.7082 0.1408 Bcc 0.0185 2.488 0.888 0.830 0.7133 0.7006 -0.0192 Baa -0.0113 -6.025 -2.150 -2.010 0.1482 -0.4293 0.8909 7 H(1) Bbb -0.0077 -4.108 -1.466 -1.370 -0.1823 0.8736 0.4512 Bcc 0.0190 10.132 3.615 3.380 0.9720 0.2293 -0.0512 Baa -0.0048 -2.565 -0.915 -0.856 0.1468 0.9231 0.3556 8 H(1) Bbb -0.0044 -2.349 -0.838 -0.784 0.5013 -0.3793 0.7777 Bcc 0.0092 4.915 1.754 1.639 0.8527 0.0641 -0.5184 Baa -0.0027 -0.356 -0.127 -0.119 -0.0056 0.0030 1.0000 9 C(13) Bbb -0.0024 -0.328 -0.117 -0.109 0.0696 0.9976 -0.0026 Bcc 0.0051 0.683 0.244 0.228 0.9976 -0.0696 0.0058 Baa -0.0020 -1.077 -0.384 -0.359 -0.0381 0.9318 0.3610 10 H(1) Bbb -0.0019 -1.025 -0.366 -0.342 -0.3255 -0.3531 0.8771 Bcc 0.0039 2.101 0.750 0.701 0.9448 -0.0841 0.3167 Baa -0.0016 -0.218 -0.078 -0.073 0.0476 0.1015 0.9937 11 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 -0.2923 0.9527 -0.0833 Bcc 0.0031 0.412 0.147 0.137 0.9551 0.2865 -0.0750 Baa -0.0014 -0.742 -0.265 -0.247 0.0824 -0.2996 0.9505 12 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.3779 0.8731 0.3080 Bcc 0.0026 1.370 0.489 0.457 0.9222 0.3846 0.0413 Baa -0.0011 -0.583 -0.208 -0.194 -0.1629 0.9718 0.1705 13 H(1) Bbb -0.0010 -0.553 -0.197 -0.184 0.2984 -0.1162 0.9473 Bcc 0.0021 1.135 0.405 0.379 0.9404 0.2052 -0.2711 Baa -0.0008 -0.401 -0.143 -0.134 -0.1105 0.6507 0.7513 14 H(1) Bbb -0.0007 -0.373 -0.133 -0.124 -0.0557 0.7506 -0.6584 Bcc 0.0015 0.774 0.276 0.258 0.9923 0.1146 0.0467 Baa -0.0057 -0.759 -0.271 -0.253 0.7572 0.3903 0.5237 15 C(13) Bbb -0.0038 -0.513 -0.183 -0.171 -0.2723 -0.5401 0.7963 Bcc 0.0095 1.272 0.454 0.424 -0.5937 0.7456 0.3027 Baa -0.0026 -1.381 -0.493 -0.461 0.6360 0.3863 0.6680 16 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 -0.4000 -0.5753 0.7135 Bcc 0.0048 2.576 0.919 0.859 -0.6599 0.7210 0.2114 Baa -0.0048 -2.535 -0.904 -0.845 0.7797 -0.0181 0.6259 17 H(1) Bbb -0.0045 -2.399 -0.856 -0.800 0.4084 0.7724 -0.4864 Bcc 0.0092 4.933 1.760 1.646 -0.4747 0.6349 0.6096 Baa -0.0047 -2.482 -0.886 -0.828 0.8744 0.1372 0.4655 18 H(1) Bbb -0.0045 -2.406 -0.859 -0.803 -0.4077 -0.3125 0.8580 Bcc 0.0092 4.888 1.744 1.631 -0.2631 0.9400 0.2173 Baa -0.8752 63.325 22.596 21.123 0.0514 0.7439 0.6663 19 O(17) Bbb -0.7801 56.445 20.141 18.828 0.9156 -0.3016 0.2661 Bcc 1.6552 -119.770 -42.737 -39.951 -0.3989 -0.5964 0.6966 Baa -1.5183 109.862 39.202 36.646 -0.2862 0.8024 0.5237 20 O(17) Bbb -1.4700 106.365 37.954 35.479 0.8716 -0.0091 0.4902 Bcc 2.9882 -216.227 -77.155 -72.126 -0.3981 -0.5968 0.6967 Baa -0.0018 0.131 0.047 0.044 -0.0448 -0.2249 0.9734 21 O(17) Bbb -0.0013 0.094 0.034 0.031 0.3494 0.9093 0.2262 Bcc 0.0031 -0.225 -0.080 -0.075 0.9359 -0.3503 -0.0378 Baa -0.0004 0.030 0.011 0.010 0.2402 0.9001 -0.3635 22 O(17) Bbb -0.0004 0.026 0.009 0.009 0.0571 0.3607 0.9309 Bcc 0.0008 -0.055 -0.020 -0.018 0.9690 -0.2443 0.0352 Baa -0.0007 -0.353 -0.126 -0.118 0.4092 0.7164 -0.5651 23 H(1) Bbb -0.0006 -0.334 -0.119 -0.112 0.1232 0.5702 0.8122 Bcc 0.0013 0.688 0.245 0.229 0.9041 -0.4020 0.1451 --------------------------------------------------------------------------------- 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 --- -0.0007 0.0008 0.0009 3.4743 5.0113 6.8363 Low frequencies --- 42.1925 101.5089 111.6699 Diagonal vibrational polarizability: 23.9349143 49.9761147 51.0847198 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 -- 42.1727 101.5084 111.6669 Red. masses -- 4.0436 4.3351 4.0095 Frc consts -- 0.0042 0.0263 0.0295 IR Inten -- 2.0115 3.8572 4.3614 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.15 0.03 -0.15 0.06 0.03 0.21 0.13 -0.03 2 6 -0.12 0.10 0.10 -0.02 0.07 0.03 0.11 0.09 0.01 3 1 -0.15 0.09 0.20 0.01 0.15 0.09 0.09 0.05 -0.02 4 1 -0.15 0.14 0.09 0.02 -0.01 -0.03 0.09 0.16 0.10 5 6 -0.02 0.00 0.07 0.05 0.07 0.03 0.04 0.01 -0.02 6 6 0.01 -0.02 0.08 0.00 0.15 0.13 0.01 0.01 -0.11 7 1 0.02 -0.02 0.11 0.01 0.09 0.29 0.00 0.03 -0.18 8 1 -0.01 0.00 0.08 -0.08 0.30 0.14 0.01 -0.06 -0.12 9 6 0.01 -0.06 0.05 0.05 0.06 0.01 0.00 0.02 -0.09 10 1 0.04 -0.21 0.04 0.13 0.10 0.02 -0.04 -0.12 -0.10 11 6 -0.02 0.02 0.20 0.12 -0.04 -0.12 -0.01 0.09 0.11 12 1 -0.03 -0.05 0.34 0.23 0.03 -0.17 0.02 0.02 0.32 13 1 -0.06 0.18 0.21 0.07 -0.13 -0.13 -0.03 0.32 0.13 14 1 -0.01 -0.02 0.14 0.13 -0.10 -0.16 0.00 -0.01 0.06 15 6 0.04 -0.07 0.16 0.20 0.09 0.03 0.02 -0.04 0.06 16 1 0.01 -0.09 0.29 0.18 0.09 0.15 0.05 0.01 0.01 17 1 0.15 -0.14 0.13 0.35 0.10 0.01 -0.09 -0.12 0.05 18 1 0.00 -0.02 0.14 0.16 0.09 -0.10 0.07 -0.07 0.17 19 8 0.01 -0.01 -0.07 0.04 -0.03 -0.09 0.01 -0.04 0.02 20 8 -0.04 0.03 -0.16 -0.19 -0.18 0.03 0.00 -0.05 0.04 21 8 0.04 0.02 -0.13 -0.10 -0.01 0.01 0.06 0.10 -0.21 22 8 0.08 -0.01 -0.23 -0.10 -0.13 -0.05 -0.18 -0.15 0.16 23 1 0.15 -0.11 -0.33 -0.16 -0.06 0.01 -0.43 -0.31 -0.13 4 5 6 A A A Frequencies -- 135.6954 182.8368 210.0850 Red. masses -- 5.5619 2.7495 1.1673 Frc consts -- 0.0603 0.0542 0.0304 IR Inten -- 0.5091 9.6850 74.6362 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.22 0.09 0.29 0.11 -0.05 0.02 0.02 0.00 2 6 0.09 -0.16 0.04 0.15 0.08 -0.02 0.02 0.01 0.00 3 1 0.20 0.02 0.04 0.13 0.01 -0.10 0.04 0.03 -0.01 4 1 0.22 -0.37 -0.03 0.12 0.16 0.09 0.04 0.00 0.02 5 6 0.04 -0.05 0.06 0.03 0.02 -0.04 0.00 0.01 0.00 6 6 -0.07 0.06 0.13 0.00 0.03 -0.10 -0.01 0.01 0.00 7 1 -0.10 0.00 0.26 -0.04 0.06 -0.21 0.01 0.01 0.01 8 1 -0.14 0.18 0.13 0.10 -0.07 -0.10 -0.01 0.02 0.00 9 6 -0.03 0.06 0.02 -0.06 0.03 0.04 0.00 -0.01 0.01 10 1 0.06 0.06 0.03 -0.18 0.06 0.04 0.00 -0.01 0.01 11 6 -0.04 0.04 -0.05 0.06 -0.04 0.14 0.03 -0.04 0.00 12 1 0.02 0.05 -0.01 -0.01 0.00 -0.02 -0.04 0.01 -0.17 13 1 -0.13 0.04 -0.06 0.32 -0.12 0.15 0.17 -0.17 -0.01 14 1 -0.01 0.02 -0.14 -0.03 -0.03 0.39 -0.02 0.03 0.15 15 6 0.11 0.03 -0.03 0.02 -0.01 0.00 0.00 0.02 -0.01 16 1 0.07 -0.02 0.05 0.09 0.11 -0.15 0.06 0.12 -0.14 17 1 0.25 0.12 -0.02 -0.21 -0.06 0.01 -0.16 0.03 0.01 18 1 0.05 0.04 -0.19 0.14 -0.10 0.17 0.10 -0.06 0.08 19 8 -0.04 -0.16 0.17 -0.02 -0.07 0.03 -0.02 -0.02 0.02 20 8 0.18 0.20 -0.27 0.00 -0.02 -0.03 -0.03 0.01 -0.03 21 8 -0.10 0.05 -0.02 -0.15 -0.03 0.10 0.00 -0.01 0.01 22 8 -0.13 -0.07 -0.01 -0.03 -0.01 -0.14 0.01 0.05 0.04 23 1 -0.20 -0.07 -0.03 0.00 0.28 0.24 0.22 -0.56 -0.65 7 8 9 A A A Frequencies -- 215.4703 239.2464 247.2050 Red. masses -- 1.1677 1.3231 2.5544 Frc consts -- 0.0319 0.0446 0.0920 IR Inten -- 6.2872 5.0834 10.9942 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.01 -0.03 0.01 0.03 -0.02 0.11 0.00 -0.02 2 6 0.02 0.01 -0.02 0.07 0.03 -0.01 -0.04 -0.01 -0.01 3 1 0.07 0.10 0.01 0.12 0.11 -0.03 -0.14 -0.16 -0.01 4 1 0.08 -0.08 -0.03 0.13 -0.04 0.02 -0.16 0.15 -0.02 5 6 0.01 -0.01 -0.02 0.00 0.02 -0.01 0.03 -0.03 -0.02 6 6 0.00 0.00 -0.03 0.01 0.01 -0.03 0.00 -0.01 -0.01 7 1 -0.02 0.00 -0.06 0.02 0.03 -0.06 -0.06 -0.01 -0.07 8 1 0.02 -0.02 -0.03 0.03 -0.02 -0.03 0.06 -0.07 -0.01 9 6 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.05 0.04 0.05 10 1 -0.04 0.03 0.00 -0.02 0.01 0.00 -0.04 0.09 0.05 11 6 0.01 0.01 0.02 0.03 -0.03 0.02 -0.08 0.04 -0.03 12 1 -0.09 0.03 -0.13 0.33 -0.10 0.45 0.08 0.00 0.22 13 1 0.17 -0.10 0.02 -0.34 0.30 0.03 -0.38 0.21 -0.03 14 1 -0.05 0.08 0.19 0.15 -0.31 -0.38 0.02 -0.06 -0.33 15 6 -0.02 -0.04 0.02 -0.04 0.02 -0.02 0.07 -0.07 0.03 16 1 -0.22 -0.34 0.40 -0.11 -0.10 0.08 0.14 0.06 -0.05 17 1 0.47 -0.05 -0.04 0.11 0.04 -0.03 -0.08 -0.14 0.02 18 1 -0.33 0.23 -0.25 -0.14 0.11 -0.11 0.19 -0.16 0.15 19 8 0.02 0.01 -0.01 -0.04 -0.03 0.03 0.10 0.06 -0.09 20 8 0.04 -0.02 0.04 -0.06 0.00 -0.03 0.16 -0.02 0.07 21 8 -0.04 0.01 0.01 -0.01 -0.03 0.04 -0.13 0.01 0.09 22 8 -0.03 0.02 -0.01 0.03 0.04 0.01 -0.07 0.00 -0.04 23 1 0.04 -0.14 -0.19 0.12 -0.09 -0.11 0.09 -0.32 -0.39 10 11 12 A A A Frequencies -- 278.2564 292.2725 308.1867 Red. masses -- 1.0936 3.4533 2.8024 Frc consts -- 0.0499 0.1738 0.1568 IR Inten -- 0.3578 0.0972 0.8658 Atom AN X Y Z X Y Z X Y Z 1 1 0.59 -0.01 0.05 0.04 -0.07 0.03 -0.05 -0.21 0.09 2 6 0.04 -0.01 0.01 0.10 -0.05 0.01 -0.08 -0.14 -0.01 3 1 -0.18 -0.48 -0.18 0.19 0.07 -0.06 -0.12 -0.23 -0.03 4 1 -0.25 0.41 0.13 0.20 -0.16 0.05 -0.13 -0.11 -0.12 5 6 0.00 0.01 0.01 0.03 -0.03 0.02 0.00 -0.03 0.02 6 6 -0.01 0.02 0.04 0.07 -0.03 0.06 -0.01 0.03 0.01 7 1 0.00 -0.01 0.10 -0.01 -0.03 0.00 -0.06 0.01 0.01 8 1 -0.03 0.08 0.04 0.13 -0.06 0.07 -0.05 0.03 0.00 9 6 0.00 -0.01 0.01 0.09 0.09 0.10 0.02 0.10 -0.03 10 1 0.02 -0.02 0.01 0.13 0.16 0.10 0.01 0.08 -0.03 11 6 -0.01 -0.01 -0.02 -0.03 0.15 -0.04 0.24 -0.04 0.01 12 1 -0.02 0.00 -0.04 -0.12 0.15 -0.10 0.47 0.05 0.04 13 1 -0.02 -0.03 -0.02 -0.08 0.07 -0.05 0.29 -0.03 0.02 14 1 -0.01 0.02 -0.02 0.00 0.30 -0.06 0.20 -0.32 0.03 15 6 -0.01 0.01 0.00 -0.22 -0.03 0.00 -0.11 -0.09 0.08 16 1 -0.08 -0.09 0.10 -0.27 -0.17 -0.18 -0.10 -0.11 -0.01 17 1 0.13 0.03 -0.01 -0.40 -0.01 0.03 -0.25 -0.18 0.07 18 1 -0.12 0.10 -0.09 -0.28 0.08 0.15 -0.09 -0.05 0.25 19 8 0.00 -0.01 0.00 0.06 0.03 -0.07 0.02 0.00 -0.02 20 8 -0.02 0.00 -0.03 -0.10 -0.03 -0.08 0.01 -0.01 -0.02 21 8 0.01 0.00 -0.01 0.00 0.07 0.09 -0.03 0.10 -0.05 22 8 0.00 0.01 0.01 0.03 -0.16 -0.05 -0.06 0.10 0.01 23 1 0.01 -0.01 -0.01 -0.02 -0.18 -0.10 -0.08 0.10 -0.01 13 14 15 A A A Frequencies -- 344.0917 366.4189 413.7154 Red. masses -- 2.8961 2.5469 2.7490 Frc consts -- 0.2020 0.2015 0.2772 IR Inten -- 1.9607 3.2744 0.9875 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.05 0.04 -0.09 0.35 -0.19 -0.05 -0.08 0.20 2 6 0.18 -0.01 0.00 -0.05 0.17 0.05 -0.01 -0.06 0.16 3 1 0.33 0.19 -0.13 -0.08 0.23 0.27 -0.04 -0.09 0.21 4 1 0.36 -0.23 0.09 -0.09 0.26 0.16 -0.04 -0.05 0.07 5 6 0.01 0.01 0.01 0.03 -0.07 -0.01 0.07 -0.01 0.15 6 6 -0.05 0.04 0.11 -0.01 0.01 0.09 0.06 -0.10 -0.07 7 1 -0.01 -0.06 0.39 -0.06 -0.08 0.27 0.06 0.04 -0.42 8 1 -0.19 0.31 0.12 -0.07 0.20 0.10 0.12 -0.47 -0.10 9 6 -0.05 -0.10 -0.03 0.01 0.00 0.02 -0.02 -0.02 -0.03 10 1 0.01 -0.16 -0.03 0.06 -0.02 0.02 -0.05 -0.04 -0.03 11 6 -0.08 -0.09 0.02 0.03 -0.02 0.00 -0.02 -0.02 0.01 12 1 -0.13 -0.11 0.03 0.06 0.00 -0.01 -0.05 -0.04 0.01 13 1 -0.06 -0.07 0.03 0.02 -0.04 0.00 0.00 -0.01 0.01 14 1 -0.08 -0.05 0.04 0.03 -0.04 -0.01 -0.03 -0.01 0.03 15 6 -0.04 -0.03 0.05 -0.12 0.00 -0.14 -0.01 0.14 -0.04 16 1 -0.03 -0.03 -0.01 -0.17 -0.14 -0.33 -0.04 0.04 -0.20 17 1 -0.15 -0.09 0.05 -0.21 0.19 -0.08 0.00 0.43 0.04 18 1 -0.02 -0.02 0.18 -0.19 0.08 -0.17 -0.07 0.15 -0.23 19 8 0.10 0.10 -0.13 0.04 -0.11 0.00 0.15 0.02 -0.01 20 8 0.00 0.00 -0.02 0.13 -0.09 0.00 -0.05 -0.03 -0.05 21 8 -0.03 -0.07 -0.07 -0.01 0.02 -0.02 -0.05 -0.01 -0.04 22 8 -0.05 0.12 0.04 -0.02 0.04 0.01 -0.08 0.07 0.00 23 1 -0.01 0.16 0.11 -0.03 0.06 0.03 -0.04 0.07 0.00 16 17 18 A A A Frequencies -- 467.1003 508.0027 540.2283 Red. masses -- 2.6659 2.6737 4.6163 Frc consts -- 0.3427 0.4065 0.7938 IR Inten -- 4.2835 1.0299 17.3064 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.10 -0.07 -0.15 -0.09 0.01 -0.07 0.17 -0.27 2 6 0.07 0.03 0.02 -0.03 0.01 -0.11 -0.01 0.03 -0.08 3 1 0.14 0.11 -0.07 -0.09 -0.06 -0.04 -0.10 0.02 0.20 4 1 0.14 0.01 0.24 -0.08 -0.02 -0.36 -0.12 0.16 -0.10 5 6 -0.07 -0.07 0.00 0.08 0.14 -0.05 0.15 -0.10 -0.07 6 6 -0.02 -0.11 0.05 0.10 0.09 -0.01 0.18 -0.10 0.08 7 1 -0.10 -0.05 -0.18 0.12 0.16 -0.16 0.09 -0.14 0.10 8 1 0.19 -0.28 0.05 0.31 -0.02 -0.01 0.28 -0.01 0.09 9 6 -0.06 0.02 0.18 -0.02 -0.06 0.14 0.14 -0.06 0.05 10 1 -0.01 -0.04 0.17 -0.02 -0.16 0.13 0.28 -0.11 0.05 11 6 0.00 -0.12 -0.02 -0.10 -0.11 -0.02 0.03 0.05 -0.01 12 1 0.25 0.07 -0.20 -0.07 -0.04 -0.15 -0.16 -0.04 0.01 13 1 -0.12 -0.43 -0.06 -0.29 -0.33 -0.05 -0.06 0.08 -0.01 14 1 0.03 -0.26 -0.15 -0.03 0.00 -0.18 0.08 0.28 -0.06 15 6 0.05 -0.04 -0.06 -0.05 0.06 0.09 0.06 -0.18 -0.10 16 1 0.09 0.06 0.01 -0.11 -0.05 0.06 0.06 -0.17 -0.09 17 1 0.15 0.02 -0.05 -0.15 -0.09 0.05 0.04 -0.25 -0.12 18 1 0.10 -0.14 -0.19 -0.11 0.21 0.31 0.08 -0.17 -0.02 19 8 -0.05 0.06 -0.04 0.04 -0.09 0.06 -0.01 0.07 0.14 20 8 -0.02 0.04 0.02 0.02 -0.05 -0.02 -0.18 0.12 0.02 21 8 0.05 0.17 -0.05 0.02 0.05 -0.05 -0.10 -0.05 -0.04 22 8 -0.01 -0.01 -0.02 -0.02 0.03 0.00 -0.15 0.12 0.00 23 1 -0.15 0.05 0.01 -0.07 0.06 0.03 -0.04 0.10 0.01 19 20 21 A A A Frequencies -- 605.0034 767.9905 812.4280 Red. masses -- 3.3304 3.7846 3.4660 Frc consts -- 0.7182 1.3152 1.3479 IR Inten -- 3.0929 1.0710 8.3925 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.05 0.08 -0.04 -0.11 0.31 -0.07 0.01 -0.08 2 6 0.00 0.01 -0.02 0.02 -0.06 0.25 0.05 0.00 -0.05 3 1 0.13 0.07 -0.34 -0.03 -0.12 0.34 -0.06 -0.09 0.20 4 1 0.14 -0.10 0.18 -0.01 -0.06 0.14 -0.06 0.07 -0.27 5 6 -0.18 0.05 0.01 0.09 0.00 0.00 0.22 -0.07 0.02 6 6 0.09 -0.07 0.09 0.06 0.24 -0.09 0.05 -0.17 -0.01 7 1 0.16 0.07 -0.19 0.08 0.27 -0.16 0.01 -0.32 0.33 8 1 0.28 -0.30 0.08 0.20 0.15 -0.09 -0.16 0.13 0.00 9 6 0.15 -0.05 0.04 0.03 -0.01 0.05 0.00 -0.01 -0.06 10 1 0.35 -0.08 0.05 -0.05 -0.10 0.03 -0.08 0.11 -0.05 11 6 0.08 0.09 -0.01 -0.01 -0.03 0.02 -0.03 -0.04 -0.01 12 1 -0.11 0.00 0.01 -0.11 -0.04 -0.06 0.00 -0.06 0.07 13 1 0.03 0.14 -0.01 -0.20 -0.13 0.00 0.08 0.05 0.01 14 1 0.11 0.30 -0.02 0.07 0.18 -0.12 -0.08 -0.15 0.08 15 6 -0.02 0.09 0.06 0.03 -0.12 -0.09 0.05 0.13 0.13 16 1 0.03 0.21 0.14 -0.05 -0.31 -0.24 -0.05 -0.12 -0.13 17 1 0.04 0.08 0.05 -0.09 -0.10 -0.08 -0.11 0.31 0.20 18 1 0.04 0.00 -0.01 -0.07 0.01 -0.02 -0.10 0.32 0.18 19 8 -0.15 -0.06 -0.10 -0.20 0.03 -0.12 -0.21 0.03 -0.09 20 8 0.12 -0.07 0.01 0.04 0.01 0.03 0.03 0.00 0.02 21 8 -0.06 -0.06 -0.04 0.00 -0.03 -0.03 0.00 0.08 0.05 22 8 -0.09 0.08 0.00 0.01 0.00 0.01 -0.03 0.00 -0.02 23 1 -0.01 0.06 0.02 0.02 0.00 0.02 -0.05 0.00 -0.03 22 23 24 A A A Frequencies -- 856.6729 907.5373 953.0472 Red. masses -- 2.5303 1.6353 1.4193 Frc consts -- 1.0941 0.7935 0.7595 IR Inten -- 1.8682 1.0207 1.8609 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.07 0.18 0.05 -0.01 0.01 -0.04 0.18 -0.33 2 6 -0.02 -0.01 0.09 -0.02 0.02 -0.02 0.03 -0.10 0.05 3 1 0.02 0.00 -0.05 0.02 0.03 -0.14 0.00 0.02 0.45 4 1 0.03 -0.07 0.14 0.02 -0.02 0.03 -0.08 0.11 0.25 5 6 -0.10 0.04 -0.03 0.01 0.03 0.03 0.00 -0.01 -0.08 6 6 0.14 -0.03 -0.11 0.01 0.05 0.12 0.02 0.00 0.02 7 1 0.34 -0.14 0.39 0.06 0.20 -0.24 0.00 0.01 -0.03 8 1 -0.10 0.45 -0.08 0.14 -0.31 0.09 0.13 -0.01 0.03 9 6 0.09 -0.06 -0.07 0.02 0.04 -0.08 -0.02 0.02 -0.01 10 1 -0.14 0.11 -0.06 0.27 0.23 -0.05 0.07 0.04 0.00 11 6 -0.03 -0.10 0.00 -0.08 -0.11 -0.05 -0.03 0.00 -0.02 12 1 -0.21 -0.23 0.11 -0.17 -0.28 0.25 0.06 0.02 0.03 13 1 -0.05 0.04 0.01 0.24 0.28 0.01 0.10 0.06 0.00 14 1 -0.03 0.04 0.03 -0.23 -0.25 0.29 -0.08 -0.14 0.08 15 6 -0.04 -0.01 -0.03 0.03 -0.05 -0.04 -0.04 0.10 -0.03 16 1 0.05 0.20 0.14 -0.03 -0.18 -0.11 -0.01 0.24 0.36 17 1 0.10 -0.09 -0.06 -0.06 -0.07 -0.03 0.06 -0.37 -0.17 18 1 0.09 -0.19 -0.11 -0.04 0.05 0.04 0.08 0.08 0.29 19 8 0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 0.15 0.10 0.00 0.05 0.02 0.00 -0.01 -0.01 22 8 -0.06 0.01 -0.04 0.02 -0.01 0.00 0.01 0.00 0.00 23 1 -0.10 0.01 -0.05 -0.04 -0.01 -0.02 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 962.0525 1007.6607 1021.6865 Red. masses -- 1.7173 2.4949 2.7485 Frc consts -- 0.9365 1.4926 1.6904 IR Inten -- 3.1361 3.2366 5.1623 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.16 -0.34 -0.05 -0.12 0.28 0.16 0.19 -0.39 2 6 0.01 -0.05 -0.06 0.03 0.04 0.06 -0.08 -0.07 -0.06 3 1 0.01 0.05 0.14 -0.04 -0.08 0.04 0.11 0.19 -0.15 4 1 -0.04 0.07 0.13 0.00 -0.01 -0.19 0.04 -0.03 0.50 5 6 0.00 -0.08 0.02 0.01 0.11 -0.04 -0.01 -0.07 0.04 6 6 -0.11 0.07 -0.03 -0.15 -0.08 0.03 0.06 0.10 -0.01 7 1 -0.22 0.08 -0.17 -0.06 -0.01 -0.06 0.17 0.16 -0.05 8 1 -0.18 -0.13 -0.06 -0.24 -0.23 0.02 0.00 0.03 -0.02 9 6 0.09 -0.02 0.01 0.00 -0.09 0.01 -0.03 0.01 -0.03 10 1 0.04 0.00 0.01 0.00 -0.06 0.02 -0.11 0.00 -0.03 11 6 0.07 -0.10 0.02 0.06 0.03 -0.01 -0.05 0.04 0.02 12 1 -0.41 -0.33 0.07 -0.03 -0.01 -0.01 0.19 0.18 -0.09 13 1 -0.23 0.04 0.01 0.01 0.07 -0.01 0.01 -0.14 0.01 14 1 0.19 0.46 -0.11 0.10 0.17 -0.05 -0.06 -0.18 -0.02 15 6 -0.01 0.03 0.04 0.06 0.02 -0.11 0.04 0.00 0.05 16 1 0.00 0.05 0.03 -0.08 -0.23 0.03 -0.02 -0.15 -0.15 17 1 0.01 0.10 0.06 -0.12 -0.46 -0.23 -0.08 0.19 0.12 18 1 0.00 0.02 0.00 -0.05 0.30 0.36 -0.07 0.10 -0.01 19 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 8 0.00 0.05 0.02 0.13 0.01 0.08 0.19 -0.07 0.08 22 8 0.00 0.00 0.00 -0.12 0.02 -0.06 -0.17 0.02 -0.08 23 1 -0.04 0.01 -0.01 0.01 0.00 -0.04 0.10 -0.02 -0.03 28 29 30 A A A Frequencies -- 1030.2465 1090.0347 1117.0355 Red. masses -- 1.6038 1.8286 2.0317 Frc consts -- 1.0030 1.2801 1.4936 IR Inten -- 1.7528 6.9265 6.5553 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.07 0.10 0.13 -0.09 0.24 0.03 -0.03 0.08 2 6 0.09 0.03 0.00 -0.09 0.03 0.06 -0.01 0.04 -0.02 3 1 -0.11 -0.17 0.28 0.05 0.07 -0.34 0.00 0.00 -0.13 4 1 -0.09 0.11 -0.46 0.10 -0.16 0.20 0.02 -0.02 -0.10 5 6 0.00 -0.01 0.00 0.05 -0.03 -0.07 0.06 0.00 0.07 6 6 -0.03 0.04 0.01 -0.01 -0.04 -0.07 0.05 -0.02 0.07 7 1 -0.18 0.00 -0.07 -0.50 -0.30 0.08 0.00 0.02 -0.05 8 1 0.14 0.03 0.02 0.15 0.24 -0.03 -0.32 -0.24 0.02 9 6 0.00 0.03 0.03 0.02 0.15 0.08 0.07 0.15 -0.13 10 1 0.18 0.06 0.04 0.23 0.19 0.09 -0.12 0.06 -0.15 11 6 -0.02 -0.02 -0.03 -0.01 -0.07 -0.01 -0.04 -0.05 0.13 12 1 -0.02 -0.06 0.07 -0.17 -0.18 0.11 -0.03 0.08 -0.17 13 1 0.10 0.11 -0.01 -0.03 0.08 0.01 -0.38 -0.47 0.07 14 1 -0.07 -0.07 0.09 -0.03 0.03 0.08 0.08 -0.01 -0.18 15 6 -0.09 -0.03 0.03 0.01 0.05 0.00 -0.06 0.01 -0.06 16 1 0.08 0.32 0.11 -0.01 0.02 0.05 0.00 0.19 0.22 17 1 0.18 0.17 0.06 -0.01 -0.03 -0.01 0.12 -0.26 -0.16 18 1 0.10 -0.35 -0.31 -0.01 0.12 0.12 0.11 -0.14 0.05 19 8 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.03 0.01 0.00 20 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 21 8 0.10 -0.04 0.03 0.04 -0.07 -0.04 0.00 -0.04 0.00 22 8 -0.08 0.01 -0.04 -0.03 0.01 0.00 -0.01 0.00 0.00 23 1 0.05 0.00 -0.01 0.07 0.00 0.02 0.05 -0.01 0.00 31 32 33 A A A Frequencies -- 1158.0567 1177.8734 1234.6421 Red. masses -- 1.9373 2.3794 2.2062 Frc consts -- 1.5308 1.9450 1.9814 IR Inten -- 2.5443 64.2029 10.8589 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 -0.02 0.20 -0.04 0.13 -0.01 0.09 -0.20 2 6 0.03 -0.02 0.01 -0.09 0.04 0.00 0.01 -0.02 -0.06 3 1 -0.02 -0.04 0.14 0.05 0.10 -0.36 0.03 0.05 -0.02 4 1 -0.05 0.05 -0.06 0.12 -0.18 0.16 -0.05 0.07 -0.04 5 6 -0.07 0.02 -0.04 0.19 -0.07 0.02 0.00 0.05 0.19 6 6 -0.08 0.00 -0.08 -0.06 0.08 -0.03 0.01 -0.01 -0.11 7 1 -0.12 -0.04 -0.04 -0.18 0.04 -0.08 0.33 0.04 0.12 8 1 -0.12 0.08 -0.08 -0.04 -0.09 -0.04 -0.62 0.03 -0.14 9 6 0.20 0.00 -0.02 0.04 -0.17 0.01 0.05 0.04 0.18 10 1 0.63 -0.11 0.00 0.19 -0.30 0.01 0.05 0.22 0.20 11 6 -0.11 0.02 0.06 -0.03 0.06 -0.03 -0.03 -0.01 -0.06 12 1 0.23 0.20 -0.06 0.21 0.15 0.00 0.04 -0.07 0.16 13 1 0.00 -0.33 0.04 0.22 0.05 -0.02 0.15 0.14 -0.03 14 1 -0.12 -0.36 -0.01 -0.08 -0.17 0.03 -0.12 -0.07 0.17 15 6 0.05 0.00 0.02 -0.09 0.03 -0.02 0.00 -0.01 -0.06 16 1 -0.02 -0.15 -0.12 0.03 0.30 0.23 -0.04 -0.07 0.05 17 1 -0.10 0.09 0.06 0.21 -0.11 -0.09 0.01 -0.23 -0.13 18 1 -0.07 0.12 0.00 0.14 -0.22 0.00 0.07 -0.07 0.03 19 8 0.03 -0.01 0.00 -0.03 0.04 0.02 -0.03 0.03 0.00 20 8 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.02 -0.04 -0.02 21 8 -0.04 0.01 0.02 -0.02 0.06 0.04 0.00 -0.04 -0.06 22 8 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 23 1 0.01 0.01 0.01 -0.06 0.01 -0.01 0.06 0.01 0.04 34 35 36 A A A Frequencies -- 1275.7049 1284.9987 1336.5876 Red. masses -- 4.0958 3.9655 1.6541 Frc consts -- 3.9273 3.8579 1.7411 IR Inten -- 6.4280 15.5322 3.0379 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.04 -0.14 -0.13 -0.03 0.08 0.06 0.10 -0.20 2 6 -0.03 -0.11 0.02 0.04 0.06 -0.01 -0.02 -0.04 -0.01 3 1 0.09 0.18 0.24 -0.08 -0.17 -0.08 0.11 0.14 -0.09 4 1 -0.04 0.06 0.42 0.00 0.00 -0.31 -0.09 0.06 -0.06 5 6 0.08 0.29 -0.13 -0.14 -0.20 0.08 0.04 0.08 0.13 6 6 -0.05 -0.09 0.04 0.00 0.04 -0.03 -0.04 -0.05 -0.05 7 1 -0.07 -0.08 0.01 0.14 0.07 0.03 0.10 -0.05 0.11 8 1 -0.14 -0.11 0.03 0.52 0.25 0.02 0.43 0.25 0.01 9 6 0.00 0.02 -0.01 -0.02 0.00 -0.04 -0.12 0.00 -0.05 10 1 0.05 0.08 -0.01 0.14 -0.06 -0.04 0.65 -0.03 -0.01 11 6 0.01 0.00 0.02 0.00 -0.01 0.02 0.04 -0.02 0.05 12 1 -0.04 -0.01 -0.02 -0.01 0.02 -0.05 -0.06 0.03 -0.15 13 1 -0.07 -0.04 0.01 -0.03 -0.02 0.01 -0.11 0.02 0.03 14 1 0.03 0.03 -0.02 0.03 0.03 -0.05 0.11 0.12 -0.10 15 6 -0.02 -0.10 0.07 0.07 0.06 -0.04 -0.02 -0.01 -0.03 16 1 0.10 0.02 -0.33 -0.08 -0.20 0.12 -0.04 -0.06 -0.02 17 1 0.11 0.20 0.12 -0.18 -0.12 -0.05 0.06 -0.12 -0.07 18 1 -0.05 -0.20 -0.38 -0.01 0.22 0.25 0.08 -0.12 -0.03 19 8 -0.06 0.17 0.13 -0.04 0.22 0.15 0.00 -0.03 -0.03 20 8 0.06 -0.18 -0.12 0.05 -0.19 -0.14 0.00 0.02 0.02 21 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 37 38 39 A A A Frequencies -- 1347.8939 1383.3093 1402.2241 Red. masses -- 1.3467 1.1538 1.2644 Frc consts -- 1.4416 1.3008 1.4647 IR Inten -- 7.4322 4.3275 47.4232 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.05 0.12 0.01 0.00 -0.01 -0.03 0.16 -0.20 2 6 -0.02 0.02 0.02 0.00 -0.01 0.00 0.00 -0.02 0.06 3 1 -0.03 -0.03 -0.02 0.03 0.03 -0.02 0.12 0.04 -0.27 4 1 0.06 -0.08 0.01 -0.04 0.03 -0.04 -0.11 0.04 -0.20 5 6 0.05 -0.07 -0.10 0.00 0.00 0.01 0.02 0.01 0.00 6 6 -0.08 -0.03 0.00 -0.01 0.02 0.00 -0.08 -0.02 0.01 7 1 0.73 0.31 0.00 -0.15 -0.05 0.03 0.06 0.03 0.02 8 1 -0.10 -0.01 0.00 0.14 -0.02 0.01 0.33 0.08 0.04 9 6 -0.03 0.02 0.02 0.03 -0.08 0.00 0.08 -0.02 -0.01 10 1 0.27 0.33 0.06 -0.14 0.73 0.06 -0.34 0.24 -0.01 11 6 0.01 -0.01 0.03 -0.03 0.00 0.04 -0.02 0.00 0.00 12 1 0.01 0.02 -0.04 0.13 0.11 -0.06 0.03 0.00 0.04 13 1 -0.07 -0.01 0.02 0.09 -0.03 0.04 0.08 -0.05 0.00 14 1 0.04 0.10 -0.02 0.05 0.07 -0.13 0.00 -0.01 -0.06 15 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.01 0.01 0.01 16 1 0.07 0.17 0.07 -0.04 -0.07 -0.03 -0.03 -0.06 -0.07 17 1 0.04 0.17 0.06 0.01 -0.05 -0.02 0.05 -0.07 -0.02 18 1 -0.06 0.06 0.06 0.05 -0.05 -0.02 0.05 -0.08 -0.04 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.02 0.01 -0.03 -0.01 -0.01 0.03 -0.04 22 8 0.00 0.00 0.00 0.02 0.02 -0.01 -0.03 -0.02 0.01 23 1 0.03 0.00 0.01 -0.51 0.05 -0.19 0.61 -0.06 0.22 40 41 42 A A A Frequencies -- 1412.2622 1415.9554 1424.0374 Red. masses -- 1.3106 1.3206 1.4075 Frc consts -- 1.5401 1.5600 1.6817 IR Inten -- 37.6055 6.5481 44.4231 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.26 0.29 -0.06 0.09 -0.09 0.02 -0.10 0.14 2 6 -0.01 0.02 -0.11 0.01 0.00 0.04 0.00 0.02 -0.03 3 1 -0.10 0.06 0.41 0.02 -0.06 -0.14 -0.06 -0.01 0.14 4 1 0.10 0.01 0.33 -0.03 -0.01 -0.13 0.05 -0.01 0.08 5 6 0.00 0.02 0.06 -0.02 -0.02 -0.05 -0.02 -0.03 -0.02 6 6 -0.01 0.00 -0.01 0.07 0.02 0.01 0.06 0.04 0.00 7 1 -0.09 -0.06 0.06 -0.11 -0.04 -0.04 -0.14 -0.06 0.02 8 1 0.17 0.02 0.01 -0.33 -0.12 -0.03 -0.21 -0.13 -0.03 9 6 0.02 -0.02 -0.01 -0.04 0.00 0.00 -0.08 -0.08 -0.01 10 1 -0.03 0.17 0.00 0.22 -0.01 0.01 0.30 0.40 0.05 11 6 -0.04 -0.04 0.03 -0.05 -0.09 0.03 0.06 0.07 0.01 12 1 0.17 0.11 -0.12 0.34 0.23 -0.26 -0.28 -0.09 0.03 13 1 0.14 0.16 0.05 0.18 0.41 0.08 -0.18 -0.22 -0.03 14 1 0.06 0.17 -0.13 0.09 0.39 -0.14 0.00 -0.27 0.02 15 6 0.01 -0.04 -0.05 0.00 0.03 0.04 0.00 0.06 0.04 16 1 0.05 0.10 0.20 -0.04 -0.08 -0.14 -0.10 -0.18 -0.14 17 1 -0.06 0.18 0.03 0.00 -0.14 -0.02 0.01 -0.20 -0.04 18 1 -0.05 0.09 0.15 0.02 -0.05 -0.13 0.11 -0.13 -0.15 19 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.02 -0.02 0.00 0.02 0.00 0.00 0.03 -0.02 22 8 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 23 1 0.38 -0.04 0.14 0.18 -0.02 0.07 0.38 -0.04 0.14 43 44 45 A A A Frequencies -- 1428.8125 1477.9505 1490.6047 Red. masses -- 1.3174 1.0839 1.0511 Frc consts -- 1.5846 1.3949 1.3760 IR Inten -- 1.7093 1.3276 0.5456 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.14 0.18 -0.04 0.00 -0.01 0.45 0.01 0.03 2 6 -0.01 0.02 -0.06 0.00 0.00 0.01 -0.03 -0.01 0.01 3 1 -0.12 -0.04 0.23 0.02 0.01 -0.04 0.10 0.28 0.20 4 1 0.13 -0.08 0.21 -0.03 0.03 -0.01 -0.03 -0.09 -0.29 5 6 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 6 6 -0.06 -0.02 0.00 -0.03 0.06 -0.04 0.00 0.00 0.01 7 1 0.22 0.07 0.05 0.09 -0.16 0.61 0.02 0.01 -0.01 8 1 0.20 0.04 0.02 0.20 -0.59 -0.06 -0.03 -0.01 0.00 9 6 0.04 0.05 0.00 0.01 0.02 0.01 -0.01 0.01 -0.01 10 1 -0.15 -0.20 -0.03 -0.01 -0.04 0.00 0.01 -0.03 -0.01 11 6 -0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 12 1 0.08 0.01 0.02 -0.04 0.04 -0.16 0.13 -0.05 0.24 13 1 0.04 0.06 0.00 -0.14 0.14 0.01 0.07 -0.19 -0.02 14 1 -0.01 0.09 0.02 -0.04 -0.10 0.10 0.01 0.19 0.02 15 6 -0.02 0.09 0.06 0.01 0.00 0.01 0.03 0.02 0.00 16 1 -0.18 -0.33 -0.31 0.06 0.10 0.05 -0.06 -0.07 0.32 17 1 0.14 -0.36 -0.09 -0.16 -0.10 0.00 -0.45 -0.04 0.04 18 1 0.23 -0.29 -0.22 -0.11 0.07 -0.18 0.01 -0.08 -0.30 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1492.1896 1494.7651 1507.1986 Red. masses -- 1.0544 1.0576 1.0577 Frc consts -- 1.3833 1.3923 1.4156 IR Inten -- 1.5235 4.5324 8.9505 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.09 0.11 -0.27 -0.12 0.12 0.17 -0.18 0.23 2 6 0.00 -0.02 0.01 0.02 -0.02 0.00 -0.01 -0.03 -0.01 3 1 0.17 0.25 -0.02 0.11 0.09 -0.14 0.25 0.45 0.07 4 1 -0.19 0.20 -0.06 -0.18 0.28 0.13 -0.27 0.28 -0.15 5 6 0.00 -0.01 -0.03 0.00 -0.01 -0.02 -0.02 -0.04 0.01 6 6 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 7 1 0.02 0.02 -0.03 0.02 -0.06 0.19 0.00 0.03 -0.08 8 1 -0.05 -0.01 0.00 0.01 -0.22 -0.03 -0.02 0.07 0.01 9 6 0.02 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.00 10 1 -0.06 -0.04 0.01 0.10 -0.04 -0.01 -0.04 -0.02 0.00 11 6 0.02 -0.01 0.01 -0.02 0.01 -0.02 0.01 0.00 -0.01 12 1 -0.08 0.08 -0.30 0.22 -0.09 0.43 0.05 0.03 -0.04 13 1 -0.21 0.28 0.02 0.13 -0.36 -0.04 -0.12 0.06 -0.01 14 1 -0.06 -0.18 0.12 0.02 0.33 0.01 -0.05 0.00 0.12 15 6 0.00 0.02 -0.03 -0.01 0.01 -0.01 -0.01 0.00 0.03 16 1 -0.21 -0.33 0.24 -0.07 -0.12 -0.01 0.15 0.23 -0.33 17 1 -0.03 0.31 0.07 0.15 0.16 0.02 0.23 -0.23 -0.07 18 1 0.31 -0.26 0.20 0.14 -0.09 0.20 -0.20 0.22 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 23 1 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1511.0091 1519.4360 3036.7714 Red. masses -- 1.0523 1.0608 1.0832 Frc consts -- 1.4156 1.4430 5.8855 IR Inten -- 6.9787 9.1582 18.4261 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.07 -0.08 0.44 0.13 -0.11 0.00 -0.04 -0.03 2 6 0.00 0.01 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 3 1 -0.09 -0.13 0.02 -0.05 0.04 0.22 -0.06 0.03 -0.02 4 1 0.11 -0.13 0.01 0.13 -0.29 -0.30 0.03 0.02 0.00 5 6 0.00 0.01 0.01 -0.04 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.01 7 1 -0.07 -0.02 -0.04 -0.02 -0.07 0.19 -0.01 0.01 0.01 8 1 0.05 0.06 0.01 0.01 -0.19 -0.03 0.02 0.01 -0.17 9 6 0.01 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.08 10 1 0.01 0.12 -0.01 0.01 -0.02 0.00 -0.05 -0.08 0.97 11 6 0.03 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.38 0.12 0.06 -0.02 -0.02 0.04 0.02 -0.03 -0.02 13 1 -0.54 -0.02 -0.05 0.08 -0.03 0.00 0.00 0.01 -0.08 14 1 -0.19 0.23 0.59 0.02 0.00 -0.07 -0.03 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 -0.03 -0.07 -0.22 0.00 0.00 0.00 17 1 0.04 0.03 0.00 0.41 0.19 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.04 0.10 -0.01 0.40 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 3058.0048 3062.3964 3063.8139 Red. masses -- 1.0385 1.0363 1.0518 Frc consts -- 5.7216 5.7262 5.8174 IR Inten -- 7.0450 12.9271 33.0324 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 -0.02 -0.02 0.32 0.23 -0.01 0.20 0.14 2 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 3 1 -0.03 0.02 -0.01 0.35 -0.21 0.09 0.21 -0.13 0.05 4 1 0.03 0.02 -0.01 -0.35 -0.27 0.08 -0.22 -0.17 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.04 7 1 -0.06 0.14 0.06 -0.03 0.07 0.03 0.16 -0.37 -0.16 8 1 0.02 0.01 -0.22 0.01 0.01 -0.13 -0.04 -0.04 0.63 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.01 0.15 11 6 0.02 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.22 -0.49 -0.23 0.00 0.00 0.00 0.06 -0.14 -0.06 13 1 -0.03 -0.05 0.63 0.00 0.00 -0.01 -0.01 -0.01 0.15 14 1 -0.39 0.06 -0.16 0.00 0.00 0.00 -0.12 0.02 -0.05 15 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.01 16 1 -0.01 0.00 0.00 -0.26 0.13 -0.03 0.12 -0.06 0.02 17 1 0.00 0.00 0.01 0.04 -0.12 0.39 -0.02 0.06 -0.21 18 1 0.01 0.01 0.00 0.32 0.28 -0.10 -0.15 -0.13 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 23 1 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 -- 3066.0525 3119.0047 3134.0241 Red. masses -- 1.0439 1.1016 1.1024 Frc consts -- 5.7818 6.3139 6.3794 IR Inten -- 5.9519 4.0366 21.0449 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.23 -0.16 0.00 -0.02 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 3 1 -0.25 0.14 -0.06 0.00 0.00 0.00 -0.03 0.02 -0.01 4 1 0.24 0.18 -0.05 -0.02 -0.01 0.00 -0.04 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 -0.03 0.03 -0.05 -0.07 0.01 -0.01 -0.01 7 1 0.11 -0.26 -0.11 -0.29 0.70 0.27 -0.07 0.16 0.06 8 1 -0.03 -0.03 0.43 -0.03 -0.05 0.53 -0.01 -0.01 0.12 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.03 0.00 0.00 0.06 -0.01 -0.01 0.10 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 -0.04 -0.07 12 1 0.03 -0.06 -0.03 0.06 -0.14 -0.06 -0.27 0.60 0.26 13 1 0.00 -0.01 0.07 0.01 0.01 -0.16 -0.03 -0.06 0.64 14 1 -0.05 0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 15 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 -0.25 0.13 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.12 0.39 0.00 0.01 -0.03 -0.01 0.02 -0.07 18 1 0.32 0.29 -0.10 0.03 0.02 -0.01 0.06 0.05 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3137.7587 3141.5824 3150.5421 Red. masses -- 1.1032 1.1021 1.1031 Frc consts -- 6.3994 6.4090 6.4514 IR Inten -- 15.5369 21.9982 9.9152 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 0.03 -0.02 0.06 0.05 -0.05 0.67 0.49 2 6 -0.03 -0.01 0.00 -0.09 -0.01 -0.01 0.01 -0.09 -0.03 3 1 0.16 -0.10 0.04 0.54 -0.33 0.14 -0.38 0.21 -0.10 4 1 0.17 0.14 -0.04 0.52 0.41 -0.13 0.26 0.18 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.05 0.02 0.00 0.00 0.00 -0.01 0.02 0.01 8 1 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.07 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.07 0.00 0.00 0.02 0.00 0.00 0.01 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.04 0.05 -0.06 -0.01 -0.02 0.02 0.00 0.00 0.00 16 1 -0.02 0.02 -0.02 -0.05 0.02 0.00 0.02 -0.01 0.00 17 1 0.08 -0.19 0.64 -0.02 0.07 -0.23 0.00 0.00 -0.01 18 1 -0.48 -0.42 0.14 0.14 0.13 -0.04 0.03 0.03 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3155.3995 3168.3019 3831.4653 Red. masses -- 1.1013 1.1003 1.0686 Frc consts -- 6.4608 6.5077 9.2424 IR Inten -- 11.0922 4.9350 30.0372 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.00 0.05 -0.03 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 -0.24 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.02 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.83 -0.11 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.08 0.03 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.80 -0.41 0.10 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.08 0.28 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.21 0.20 -0.07 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.05 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.76 0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 823.136872321.061832667.85041 X 0.99910 0.04233 -0.00039 Y -0.04233 0.99895 -0.01752 Z -0.00035 0.01752 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10522 0.03732 0.03247 Rotational constants (GHZ): 2.19252 0.77755 0.67648 Zero-point vibrational energy 508629.3 (Joules/Mol) 121.56533 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.68 146.05 160.66 195.24 263.06 (Kelvin) 302.27 310.01 344.22 355.67 400.35 420.51 443.41 495.07 527.19 595.24 672.05 730.90 777.27 870.46 1104.97 1168.90 1232.56 1305.74 1371.22 1384.18 1449.80 1469.98 1482.29 1568.31 1607.16 1666.18 1694.70 1776.37 1835.45 1848.82 1923.05 1939.32 1990.27 2017.49 2031.93 2037.24 2048.87 2055.74 2126.44 2144.64 2146.93 2150.63 2168.52 2174.00 2186.13 4369.23 4399.78 4406.10 4408.14 4411.36 4487.55 4509.16 4514.53 4520.03 4532.92 4539.91 4558.47 5512.62 Zero-point correction= 0.193727 (Hartree/Particle) Thermal correction to Energy= 0.205993 Thermal correction to Enthalpy= 0.206937 Thermal correction to Gibbs Free Energy= 0.155335 Sum of electronic and zero-point Energies= -536.991747 Sum of electronic and thermal Energies= -536.979481 Sum of electronic and thermal Enthalpies= -536.978536 Sum of electronic and thermal Free Energies= -537.030139 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.263 44.380 108.607 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.012 Vibrational 127.485 38.419 36.309 Vibration 1 0.595 1.980 5.154 Vibration 2 0.604 1.948 3.425 Vibration 3 0.607 1.940 3.240 Vibration 4 0.614 1.918 2.864 Vibration 5 0.630 1.863 2.299 Vibration 6 0.642 1.825 2.043 Vibration 7 0.645 1.817 1.997 Vibration 8 0.657 1.780 1.808 Vibration 9 0.661 1.767 1.750 Vibration 10 0.679 1.714 1.544 Vibration 11 0.688 1.688 1.461 Vibration 12 0.698 1.658 1.372 Vibration 13 0.723 1.587 1.193 Vibration 14 0.739 1.541 1.095 Vibration 15 0.777 1.440 0.914 Vibration 16 0.824 1.323 0.746 Vibration 17 0.863 1.232 0.638 Vibration 18 0.895 1.161 0.565 Vibration 19 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.355751D-71 -71.448854 -164.517066 Total V=0 0.456083D+18 17.659044 40.661452 Vib (Bot) 0.307623D-85 -85.511981 -196.898612 Vib (Bot) 1 0.490525D+01 0.690661 1.590306 Vib (Bot) 2 0.202119D+01 0.305607 0.703685 Vib (Bot) 3 0.183348D+01 0.263276 0.606214 Vib (Bot) 4 0.150019D+01 0.176145 0.405589 Vib (Bot) 5 0.109744D+01 0.040382 0.092982 Vib (Bot) 6 0.945377D+00 -0.024395 -0.056171 Vib (Bot) 7 0.919737D+00 -0.036337 -0.083668 Vib (Bot) 8 0.819858D+00 -0.086261 -0.198624 Vib (Bot) 9 0.790554D+00 -0.102068 -0.235021 Vib (Bot) 10 0.691586D+00 -0.160154 -0.368768 Vib (Bot) 11 0.653485D+00 -0.184764 -0.425436 Vib (Bot) 12 0.614210D+00 -0.211683 -0.487418 Vib (Bot) 13 0.538237D+00 -0.269026 -0.619456 Vib (Bot) 14 0.498071D+00 -0.302709 -0.697012 Vib (Bot) 15 0.426451D+00 -0.370131 -0.852259 Vib (Bot) 16 0.361990D+00 -0.441303 -1.016138 Vib (Bot) 17 0.321223D+00 -0.493193 -1.135620 Vib (Bot) 18 0.293211D+00 -0.532820 -1.226863 Vib (Bot) 19 0.245537D+00 -0.609883 -1.404307 Vib (V=0) 0.394382D+04 3.595917 8.279906 Vib (V=0) 1 0.543067D+01 0.734853 1.692062 Vib (V=0) 2 0.258211D+01 0.411975 0.948608 Vib (V=0) 3 0.240043D+01 0.380289 0.875649 Vib (V=0) 4 0.208132D+01 0.318338 0.733000 Vib (V=0) 5 0.170598D+01 0.231973 0.534138 Vib (V=0) 6 0.156946D+01 0.195749 0.450730 Vib (V=0) 7 0.154686D+01 0.189451 0.436227 Vib (V=0) 8 0.146030D+01 0.164441 0.378639 Vib (V=0) 9 0.143540D+01 0.156973 0.361445 Vib (V=0) 10 0.135340D+01 0.131426 0.302620 Vib (V=0) 11 0.132283D+01 0.121503 0.279770 Vib (V=0) 12 0.129199D+01 0.111260 0.256187 Vib (V=0) 13 0.123464D+01 0.091541 0.210781 Vib (V=0) 14 0.120574D+01 0.081255 0.187097 Vib (V=0) 15 0.115716D+01 0.063394 0.145969 Vib (V=0) 16 0.111728D+01 0.048163 0.110899 Vib (V=0) 17 0.109429D+01 0.039134 0.090109 Vib (V=0) 18 0.107963D+01 0.033276 0.076620 Vib (V=0) 19 0.105704D+01 0.024090 0.055468 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.808177D+06 5.907507 13.602536 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001289 0.000001149 0.000008635 2 6 -0.000004948 0.000018199 0.000003635 3 1 -0.000002977 0.000004743 -0.000002143 4 1 0.000004946 0.000006468 -0.000001267 5 6 -0.000041059 0.000035138 0.000005391 6 6 -0.000008198 0.000006410 0.000012890 7 1 -0.000005147 0.000007593 -0.000002790 8 1 0.000000836 -0.000003802 0.000005921 9 6 -0.000020968 0.000027188 -0.000016542 10 1 -0.000006886 -0.000006043 0.000003448 11 6 -0.000002876 0.000002596 0.000001353 12 1 0.000003196 0.000000337 -0.000003985 13 1 0.000000255 0.000002913 0.000001248 14 1 -0.000013770 0.000004353 -0.000006347 15 6 -0.000004924 -0.000010976 -0.000018365 16 1 -0.000005116 0.000003196 -0.000001188 17 1 -0.000003073 -0.000004554 0.000001569 18 1 0.000004229 -0.000002609 -0.000003000 19 8 0.000026152 0.000022067 0.000023377 20 8 0.000049731 -0.000061797 -0.000021001 21 8 0.000041583 -0.000001971 0.000010614 22 8 -0.000050687 -0.000069425 0.000008860 23 1 0.000038411 0.000018826 -0.000010313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069425 RMS 0.000019431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091546 RMS 0.000019295 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 --- 0.00193 0.00222 0.00284 0.00391 0.00408 Eigenvalues --- 0.00519 0.00860 0.01075 0.03345 0.03775 Eigenvalues --- 0.03988 0.04202 0.04405 0.04477 0.04495 Eigenvalues --- 0.04544 0.04559 0.04662 0.05580 0.06802 Eigenvalues --- 0.07127 0.07278 0.07762 0.11295 0.12289 Eigenvalues --- 0.12456 0.12670 0.13466 0.13697 0.13788 Eigenvalues --- 0.14481 0.14704 0.15011 0.17897 0.18402 Eigenvalues --- 0.18761 0.19137 0.19933 0.21211 0.23749 Eigenvalues --- 0.27115 0.28064 0.29453 0.30090 0.31334 Eigenvalues --- 0.32390 0.33597 0.33930 0.34130 0.34193 Eigenvalues --- 0.34237 0.34328 0.34451 0.34483 0.34959 Eigenvalues --- 0.34987 0.35038 0.35156 0.36484 0.37333 Eigenvalues --- 0.43353 0.52631 0.53612 Angle between quadratic step and forces= 76.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047428 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R2 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05820 R3 2.05840 -0.00001 0.00000 -0.00002 -0.00002 2.05838 R4 2.86817 0.00000 0.00000 0.00002 0.00002 2.86819 R5 2.89296 -0.00002 0.00000 0.00000 0.00000 2.89295 R6 2.86650 0.00003 0.00000 0.00010 0.00010 2.86660 R7 2.81169 -0.00008 0.00000 -0.00034 -0.00034 2.81135 R8 2.06065 0.00001 0.00000 0.00001 0.00001 2.06067 R9 2.06365 -0.00001 0.00000 -0.00001 -0.00001 2.06364 R10 2.87669 -0.00001 0.00000 -0.00004 -0.00004 2.87665 R11 2.06862 0.00000 0.00000 0.00000 0.00000 2.06862 R12 2.86838 0.00000 0.00000 -0.00002 -0.00002 2.86836 R13 2.69663 0.00005 0.00000 0.00013 0.00013 2.69675 R14 2.05980 0.00000 0.00000 0.00000 0.00000 2.05980 R15 2.06032 0.00000 0.00000 -0.00001 -0.00001 2.06031 R16 2.05492 -0.00002 0.00000 -0.00003 -0.00003 2.05489 R17 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R18 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 R19 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R20 2.44947 -0.00007 0.00000 -0.00010 -0.00010 2.44937 R21 2.69121 0.00000 0.00000 -0.00011 -0.00011 2.69110 R22 1.81846 -0.00003 0.00000 -0.00006 -0.00006 1.81841 A1 1.90276 0.00000 0.00000 -0.00001 -0.00001 1.90275 A2 1.89817 0.00000 0.00000 -0.00001 -0.00001 1.89815 A3 1.94018 0.00001 0.00000 0.00009 0.00009 1.94027 A4 1.88887 0.00000 0.00000 0.00000 0.00000 1.88887 A5 1.91387 0.00000 0.00000 -0.00004 -0.00004 1.91383 A6 1.91914 0.00000 0.00000 -0.00002 -0.00002 1.91912 A7 1.98388 -0.00001 0.00000 -0.00008 -0.00008 1.98381 A8 1.95804 0.00002 0.00000 0.00008 0.00008 1.95812 A9 1.88014 0.00000 0.00000 0.00004 0.00004 1.88018 A10 1.98347 0.00000 0.00000 -0.00007 -0.00007 1.98340 A11 1.85791 0.00000 0.00000 -0.00002 -0.00002 1.85789 A12 1.78271 0.00000 0.00000 0.00007 0.00007 1.78277 A13 1.87094 0.00001 0.00000 0.00004 0.00004 1.87098 A14 1.90572 0.00001 0.00000 -0.00001 -0.00001 1.90571 A15 2.04536 -0.00002 0.00000 -0.00005 -0.00005 2.04531 A16 1.87418 0.00000 0.00000 0.00000 0.00000 1.87418 A17 1.85443 0.00001 0.00000 0.00005 0.00005 1.85448 A18 1.90551 0.00001 0.00000 -0.00002 -0.00002 1.90549 A19 1.91887 0.00000 0.00000 -0.00004 -0.00004 1.91884 A20 1.94408 -0.00002 0.00000 -0.00003 -0.00003 1.94405 A21 1.85586 0.00000 0.00000 -0.00003 -0.00003 1.85584 A22 1.91153 0.00001 0.00000 0.00006 0.00006 1.91159 A23 1.88611 -0.00001 0.00000 -0.00006 -0.00006 1.88605 A24 1.94592 0.00002 0.00000 0.00009 0.00009 1.94602 A25 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A26 1.92590 0.00000 0.00000 0.00004 0.00004 1.92594 A27 1.92867 0.00000 0.00000 0.00003 0.00003 1.92871 A28 1.89688 0.00000 0.00000 -0.00004 -0.00004 1.89684 A29 1.89314 0.00000 0.00000 -0.00003 -0.00003 1.89311 A30 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A31 1.91333 0.00000 0.00000 -0.00002 -0.00002 1.91332 A32 1.92896 0.00000 0.00000 -0.00004 -0.00004 1.92892 A33 1.92747 0.00001 0.00000 0.00009 0.00009 1.92756 A34 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A35 1.90625 0.00000 0.00000 -0.00001 -0.00001 1.90624 A36 1.89664 -0.00001 0.00000 -0.00003 -0.00003 1.89662 A37 1.98389 -0.00009 0.00000 -0.00020 -0.00020 1.98369 A38 1.89016 0.00009 0.00000 0.00023 0.00023 1.89039 A39 1.76873 0.00006 0.00000 0.00029 0.00029 1.76901 D1 0.87538 -0.00001 0.00000 -0.00023 -0.00023 0.87515 D2 -3.12723 0.00000 0.00000 -0.00033 -0.00033 -3.12755 D3 -1.17870 0.00001 0.00000 -0.00018 -0.00018 -1.17888 D4 -1.22989 -0.00001 0.00000 -0.00025 -0.00025 -1.23014 D5 1.05069 0.00000 0.00000 -0.00034 -0.00034 1.05035 D6 2.99922 0.00001 0.00000 -0.00020 -0.00020 2.99902 D7 2.97839 0.00000 0.00000 -0.00021 -0.00021 2.97818 D8 -1.02422 0.00000 0.00000 -0.00030 -0.00030 -1.02452 D9 0.92431 0.00001 0.00000 -0.00016 -0.00016 0.92415 D10 -1.30382 0.00001 0.00000 -0.00042 -0.00042 -1.30424 D11 2.95425 0.00000 0.00000 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File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 07:31:14 2017.