Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242811/Gau-21266.inp" -scrdir="/scratch/8242811/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21277. 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 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p14.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 0.94061 -1.91171 -1.48365 6 1.22702 -1.79553 -0.43375 1 0.6695 -2.52965 0.15273 1 2.29787 -2.00292 -0.33674 6 0.92967 -0.38376 0.0694 6 -0.55543 0.02501 -0.17256 1 -0.75758 -0.04859 -1.24772 6 -0.94963 1.415 0.34358 1 -0.15692 2.12273 0.07944 1 -0.99057 1.38588 1.43956 6 -2.29316 1.89627 -0.21596 1 -3.10469 1.20838 0.04625 1 -2.2592 1.98494 -1.30915 1 -2.54768 2.88228 0.18903 6 1.39946 -0.17617 1.50242 1 0.7758 -0.78336 2.1666 1 1.33005 0.86827 1.80998 1 2.44 -0.49947 1.61141 8 1.73387 0.45723 -0.88266 8 2.09508 1.64187 -0.425 8 -1.43744 -0.88859 0.5081 8 -1.70547 -2.03633 -0.35503 1 -2.67314 -1.95524 -0.43974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0926 estimate D2E/DX2 ! ! R3 R(2,4) 1.0951 estimate D2E/DX2 ! ! R4 R(2,5) 1.528 estimate D2E/DX2 ! ! R5 R(5,6) 1.5592 estimate D2E/DX2 ! ! R6 R(5,15) 1.5223 estimate D2E/DX2 ! ! R7 R(5,19) 1.5035 estimate D2E/DX2 ! ! R8 R(6,7) 1.0965 estimate D2E/DX2 ! ! R9 R(6,8) 1.5342 estimate D2E/DX2 ! ! R10 R(6,21) 1.4408 estimate D2E/DX2 ! ! R11 R(8,9) 1.095 estimate D2E/DX2 ! ! R12 R(8,10) 1.0971 estimate D2E/DX2 ! ! R13 R(8,11) 1.5329 estimate D2E/DX2 ! ! R14 R(11,12) 1.0957 estimate D2E/DX2 ! ! R15 R(11,13) 1.0973 estimate D2E/DX2 ! ! R16 R(11,14) 1.0959 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.091 estimate D2E/DX2 ! ! R19 R(15,18) 1.095 estimate D2E/DX2 ! ! R20 R(19,20) 1.3203 estimate D2E/DX2 ! ! R21 R(21,22) 1.4609 estimate D2E/DX2 ! ! R22 R(22,23) 0.9747 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0636 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7106 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2876 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9166 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.1671 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6405 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1159 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.0816 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.7834 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.8452 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.3408 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.7788 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.0692 estimate D2E/DX2 ! ! A14 A(5,6,8) 115.4697 estimate D2E/DX2 ! ! A15 A(5,6,21) 110.0917 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0795 estimate D2E/DX2 ! ! A17 A(7,6,21) 107.9274 estimate D2E/DX2 ! ! A18 A(8,6,21) 104.9666 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.5662 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.7599 estimate D2E/DX2 ! ! A21 A(6,8,11) 112.7578 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.568 estimate D2E/DX2 ! ! A23 A(9,8,11) 110.0921 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.8927 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.3893 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.2166 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.5569 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.1839 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.7227 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.6163 estimate D2E/DX2 ! ! A31 A(5,15,16) 108.6412 estimate D2E/DX2 ! ! A32 A(5,15,17) 112.1044 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.2844 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.8842 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4909 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3627 estimate D2E/DX2 ! ! A37 A(5,19,20) 115.3858 estimate D2E/DX2 ! ! A38 A(6,21,22) 109.3518 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.6793 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.0343 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.4881 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.0823 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.8081 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.6695 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.9247 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.3391 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.1833 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.2225 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -58.0697 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 178.191 estimate D2E/DX2 ! ! D12 D(2,5,6,21) 59.5822 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 173.375 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 49.6357 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -68.9731 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 51.8107 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -71.9286 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 169.4627 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -68.4894 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 171.1339 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 50.2956 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.0834 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.2934 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.8684 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.5784 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 58.2017 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.6365 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -155.124 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 87.7453 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -35.7907 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 43.6194 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -71.9602 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 165.8877 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -79.0578 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 165.3626 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 43.2104 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 165.0321 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 49.4525 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -72.6996 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -86.5474 estimate D2E/DX2 ! ! D41 D(7,6,21,22) 31.1923 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 148.5794 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 59.2461 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -61.5225 estimate D2E/DX2 ! ! D45 D(6,8,11,14) 178.985 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -179.3476 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 59.8837 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -59.6087 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -62.266 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 176.9654 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 57.4729 estimate D2E/DX2 ! ! D52 D(6,21,22,23) -119.5157 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 0.940610 -1.911708 -1.483647 2 6 0 1.227018 -1.795525 -0.433754 3 1 0 0.669498 -2.529649 0.152730 4 1 0 2.297867 -2.002917 -0.336742 5 6 0 0.929671 -0.383757 0.069395 6 6 0 -0.555425 0.025011 -0.172562 7 1 0 -0.757575 -0.048591 -1.247719 8 6 0 -0.949627 1.415004 0.343582 9 1 0 -0.156921 2.122729 0.079435 10 1 0 -0.990574 1.385879 1.439561 11 6 0 -2.293159 1.896267 -0.215956 12 1 0 -3.104688 1.208376 0.046250 13 1 0 -2.259197 1.984939 -1.309145 14 1 0 -2.547680 2.882279 0.189032 15 6 0 1.399457 -0.176170 1.502417 16 1 0 0.775796 -0.783358 2.166596 17 1 0 1.330054 0.868266 1.809978 18 1 0 2.439995 -0.499470 1.611408 19 8 0 1.733868 0.457228 -0.882663 20 8 0 2.095083 1.641870 -0.424998 21 8 0 -1.437437 -0.888588 0.508103 22 8 0 -1.705470 -2.036325 -0.355033 23 1 0 -2.673135 -1.955244 -0.439737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094442 0.000000 3 H 1.770052 1.092580 0.000000 4 H 1.779285 1.095053 1.780060 0.000000 5 C 2.178691 1.527960 2.163212 2.158376 0.000000 6 C 2.776319 2.561186 2.851761 3.504386 1.559213 7 H 2.531936 2.766392 3.186447 3.739652 2.166547 8 C 4.240138 3.955949 4.268287 4.763533 2.615814 9 H 4.463685 4.187047 4.725776 4.818728 2.731896 10 H 4.811309 4.306780 4.443324 5.045100 2.948950 11 C 5.154122 5.105723 5.338726 6.024595 3.958102 12 H 5.332911 5.293156 5.313064 6.296561 4.337220 13 H 5.045104 5.216504 5.576364 6.133139 4.204756 14 H 6.160222 6.043017 6.296072 6.900790 4.772135 15 C 3.484137 2.529981 2.809512 2.743474 1.522282 16 H 3.824214 2.826642 2.667675 3.173441 2.140470 17 H 4.327573 3.484355 3.837790 3.713322 2.181169 18 H 3.717787 2.708091 3.063336 2.464922 2.161544 19 O 2.569494 2.352299 3.335619 2.582332 1.503464 20 O 3.883486 3.545321 4.446081 3.651490 2.388676 21 O 3.266336 2.967987 2.694169 3.988482 2.459780 22 O 2.879416 2.943411 2.478238 4.003518 3.139281 23 H 3.761754 3.903427 3.442986 4.972297 3.963458 6 7 8 9 10 6 C 0.000000 7 H 1.096469 0.000000 8 C 1.534236 2.170538 0.000000 9 H 2.150053 2.614719 1.095003 0.000000 10 H 2.154126 3.055072 1.097130 1.757233 0.000000 11 C 2.554056 2.684218 1.532898 2.168422 2.167478 12 H 2.819038 2.960281 2.185266 3.086498 2.538169 13 H 2.834780 2.528613 2.184332 2.523233 3.086043 14 H 3.501972 3.722731 2.174984 2.510907 2.495519 15 C 2.582168 3.497472 3.064789 3.119636 2.855905 16 H 2.810208 3.814270 3.336654 3.697505 2.890369 17 H 2.862966 3.814228 2.765174 2.603757 2.406335 18 H 3.525645 4.313045 4.094158 3.995853 3.918275 19 O 2.435553 2.568347 3.101960 2.697148 3.698338 20 O 3.114988 3.416458 3.148403 2.357371 3.614331 21 O 1.440803 2.061727 2.360416 3.300228 2.498099 22 O 2.367489 2.376232 3.601532 4.459204 3.929774 23 H 2.911613 2.820910 3.865571 4.819827 4.186392 11 12 13 14 15 11 C 0.000000 12 H 1.095685 0.000000 13 H 1.097305 1.776232 0.000000 14 H 1.095909 1.769914 1.770021 0.000000 15 C 4.569816 4.932009 5.095196 5.163234 0.000000 16 H 4.719685 4.849848 5.381025 5.328522 1.094881 17 H 4.276548 4.784699 4.884528 4.660530 1.090989 18 H 5.610843 6.009157 6.065008 6.191630 1.095044 19 O 4.328080 4.983847 4.296552 5.035976 2.490307 20 O 4.400578 5.239047 4.456362 4.844677 2.739360 21 O 3.001989 2.718509 3.497833 3.943841 3.089364 22 O 3.978693 3.556251 4.169833 5.019760 4.068276 23 H 3.876673 3.229692 4.056138 4.879828 4.850059 16 17 18 19 20 16 H 0.000000 17 H 1.778269 0.000000 18 H 1.777184 1.772597 0.000000 19 O 3.428547 2.753604 2.763019 0.000000 20 O 3.786636 2.485729 2.975105 1.320345 0.000000 21 O 2.767684 3.527098 4.050083 3.715189 4.444389 22 O 3.753028 4.726344 4.838770 4.280800 5.289444 23 H 4.478997 5.390635 5.698296 5.043598 5.972885 21 22 23 21 O 0.000000 22 O 1.460872 0.000000 23 H 1.887619 0.974743 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 -0.940610 1.911708 -1.483647 2 6 0 -1.227018 1.795525 -0.433754 3 1 0 -0.669498 2.529649 0.152730 4 1 0 -2.297867 2.002917 -0.336742 5 6 0 -0.929671 0.383757 0.069395 6 6 0 0.555425 -0.025011 -0.172562 7 1 0 0.757575 0.048591 -1.247719 8 6 0 0.949627 -1.415004 0.343582 9 1 0 0.156921 -2.122729 0.079435 10 1 0 0.990574 -1.385879 1.439561 11 6 0 2.293159 -1.896267 -0.215956 12 1 0 3.104688 -1.208376 0.046250 13 1 0 2.259197 -1.984939 -1.309145 14 1 0 2.547680 -2.882279 0.189032 15 6 0 -1.399457 0.176170 1.502417 16 1 0 -0.775796 0.783358 2.166596 17 1 0 -1.330054 -0.868266 1.809978 18 1 0 -2.439995 0.499470 1.611408 19 8 0 -1.733868 -0.457228 -0.882663 20 8 0 -2.095083 -1.641870 -0.424998 21 8 0 1.437437 0.888588 0.508103 22 8 0 1.705470 2.036325 -0.355033 23 1 0 2.673135 1.955244 -0.439737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4829130 1.1268610 0.7820275 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 607.8031283549 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 = 607.7872925281 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-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) = -537.177991504 A.U. after 19 cycles NFock= 19 Conv=0.85D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.36775 -19.32624 -19.32293 -19.32181 -10.36836 Alpha occ. eigenvalues -- -10.35745 -10.29533 -10.28590 -10.28491 -10.28301 Alpha occ. eigenvalues -- -1.28755 -1.23039 -1.03577 -0.98655 -0.88656 Alpha occ. eigenvalues -- -0.86717 -0.79978 -0.78358 -0.70560 -0.66869 Alpha occ. eigenvalues -- -0.63608 -0.61525 -0.59395 -0.57678 -0.56588 Alpha occ. eigenvalues -- -0.54032 -0.53227 -0.52716 -0.49955 -0.49032 Alpha occ. eigenvalues -- -0.48170 -0.47454 -0.46117 -0.45105 -0.44306 Alpha occ. eigenvalues -- -0.43602 -0.42039 -0.41185 -0.37309 -0.36511 Alpha occ. eigenvalues -- -0.35151 Alpha virt. eigenvalues -- 0.02715 0.03451 0.03620 0.04178 0.05067 Alpha virt. eigenvalues -- 0.05291 0.05641 0.05838 0.06825 0.07512 Alpha virt. eigenvalues -- 0.07595 0.07900 0.08540 0.09071 0.09789 Alpha virt. eigenvalues -- 0.10669 0.11067 0.11551 0.12246 0.12327 Alpha virt. eigenvalues -- 0.12607 0.12840 0.13100 0.13695 0.14282 Alpha virt. eigenvalues -- 0.14477 0.14728 0.15004 0.15757 0.16230 Alpha virt. eigenvalues -- 0.16729 0.17267 0.17529 0.18421 0.18603 Alpha virt. eigenvalues -- 0.18914 0.19101 0.19672 0.20228 0.20898 Alpha virt. eigenvalues -- 0.21245 0.21605 0.22429 0.22583 0.23007 Alpha virt. eigenvalues -- 0.23367 0.24065 0.24406 0.25004 0.25429 Alpha virt. eigenvalues -- 0.26108 0.26335 0.26810 0.27291 0.27994 Alpha virt. eigenvalues -- 0.28117 0.28638 0.29069 0.29448 0.29604 Alpha virt. eigenvalues -- 0.30407 0.30614 0.30838 0.31126 0.31990 Alpha virt. eigenvalues -- 0.33031 0.33159 0.33456 0.33628 0.34386 Alpha virt. eigenvalues -- 0.34993 0.35522 0.35555 0.36075 0.36776 Alpha virt. eigenvalues -- 0.36949 0.37688 0.37997 0.38348 0.38582 Alpha virt. eigenvalues -- 0.38865 0.39490 0.40109 0.40448 0.40885 Alpha virt. eigenvalues -- 0.41203 0.41805 0.41947 0.42285 0.42340 Alpha virt. eigenvalues -- 0.42683 0.43320 0.43921 0.44453 0.44970 Alpha virt. eigenvalues -- 0.45311 0.45645 0.46144 0.46709 0.47208 Alpha virt. eigenvalues -- 0.47225 0.47912 0.48457 0.48915 0.49161 Alpha virt. eigenvalues -- 0.49476 0.49772 0.50652 0.50936 0.51223 Alpha virt. eigenvalues -- 0.52233 0.52822 0.53458 0.53512 0.54067 Alpha virt. eigenvalues -- 0.54666 0.55089 0.55479 0.55877 0.56466 Alpha virt. eigenvalues -- 0.56594 0.57587 0.57992 0.58722 0.58889 Alpha virt. eigenvalues -- 0.59145 0.59699 0.59862 0.60648 0.61929 Alpha virt. eigenvalues -- 0.62368 0.63069 0.63249 0.63356 0.64602 Alpha virt. eigenvalues -- 0.64781 0.64970 0.67086 0.67462 0.67718 Alpha virt. eigenvalues -- 0.68380 0.69499 0.70083 0.70597 0.71406 Alpha virt. eigenvalues -- 0.73001 0.73129 0.73306 0.74460 0.74607 Alpha virt. eigenvalues -- 0.75232 0.75450 0.76161 0.76663 0.77329 Alpha virt. eigenvalues -- 0.77802 0.79180 0.79895 0.80002 0.80554 Alpha virt. eigenvalues -- 0.81204 0.81447 0.82140 0.83160 0.83226 Alpha virt. eigenvalues -- 0.83797 0.84229 0.84749 0.85503 0.86041 Alpha virt. eigenvalues -- 0.86346 0.86482 0.87787 0.88408 0.88648 Alpha virt. eigenvalues -- 0.89655 0.90583 0.90779 0.91651 0.91978 Alpha virt. eigenvalues -- 0.92246 0.92541 0.92670 0.93571 0.93912 Alpha virt. eigenvalues -- 0.94392 0.94767 0.95157 0.95657 0.96578 Alpha virt. eigenvalues -- 0.96981 0.97313 0.98096 0.98566 0.98720 Alpha virt. eigenvalues -- 1.00042 1.00704 1.01301 1.01728 1.01971 Alpha virt. eigenvalues -- 1.02698 1.03092 1.03622 1.04832 1.05463 Alpha virt. eigenvalues -- 1.05572 1.06392 1.06483 1.07236 1.07844 Alpha virt. eigenvalues -- 1.08836 1.09146 1.10077 1.11052 1.11439 Alpha virt. eigenvalues -- 1.11930 1.12194 1.12996 1.13702 1.14291 Alpha virt. eigenvalues -- 1.14923 1.15076 1.16045 1.16272 1.17048 Alpha virt. eigenvalues -- 1.17446 1.18188 1.19958 1.20328 1.20757 Alpha virt. eigenvalues -- 1.21064 1.22275 1.22824 1.24106 1.24839 Alpha virt. eigenvalues -- 1.25444 1.26259 1.26762 1.26804 1.28252 Alpha virt. eigenvalues -- 1.28581 1.28599 1.29546 1.30573 1.30738 Alpha virt. eigenvalues -- 1.31124 1.31742 1.33028 1.33663 1.34407 Alpha virt. eigenvalues -- 1.35641 1.36228 1.37272 1.37649 1.38460 Alpha virt. eigenvalues -- 1.39131 1.40146 1.40707 1.41423 1.42451 Alpha virt. eigenvalues -- 1.43757 1.43992 1.44358 1.44903 1.45942 Alpha virt. eigenvalues -- 1.46143 1.47251 1.47856 1.48314 1.49332 Alpha virt. eigenvalues -- 1.49756 1.50574 1.51087 1.51555 1.52419 Alpha virt. eigenvalues -- 1.53203 1.53884 1.54526 1.55020 1.55370 Alpha virt. eigenvalues -- 1.56074 1.56989 1.57786 1.58051 1.58148 Alpha virt. eigenvalues -- 1.58876 1.59674 1.60397 1.61057 1.61461 Alpha virt. eigenvalues -- 1.62180 1.63134 1.63812 1.64213 1.64358 Alpha virt. eigenvalues -- 1.65447 1.66025 1.66842 1.67210 1.67735 Alpha virt. eigenvalues -- 1.67987 1.69907 1.70314 1.71150 1.71544 Alpha virt. eigenvalues -- 1.71873 1.72648 1.73757 1.74489 1.75268 Alpha virt. eigenvalues -- 1.76214 1.76381 1.77311 1.77914 1.78399 Alpha virt. eigenvalues -- 1.79049 1.80072 1.80749 1.81309 1.82183 Alpha virt. eigenvalues -- 1.82605 1.84327 1.84743 1.85296 1.85688 Alpha virt. eigenvalues -- 1.86474 1.87245 1.88053 1.88892 1.89281 Alpha virt. eigenvalues -- 1.90154 1.90969 1.92089 1.92543 1.93358 Alpha virt. eigenvalues -- 1.94697 1.95295 1.95913 1.97365 1.97877 Alpha virt. eigenvalues -- 1.98106 1.99362 2.00451 2.01733 2.02406 Alpha virt. eigenvalues -- 2.03055 2.03338 2.03974 2.05949 2.06967 Alpha virt. eigenvalues -- 2.07307 2.08378 2.09003 2.09181 2.11499 Alpha virt. eigenvalues -- 2.12153 2.12427 2.13558 2.14533 2.15739 Alpha virt. eigenvalues -- 2.16331 2.17207 2.17871 2.18916 2.19282 Alpha virt. eigenvalues -- 2.20755 2.21591 2.22680 2.23429 2.23713 Alpha virt. eigenvalues -- 2.24045 2.24978 2.26455 2.27161 2.27406 Alpha virt. eigenvalues -- 2.28895 2.31402 2.31656 2.32307 2.33204 Alpha virt. eigenvalues -- 2.34332 2.35130 2.36590 2.37128 2.38215 Alpha virt. eigenvalues -- 2.39328 2.40573 2.42194 2.43631 2.44375 Alpha virt. eigenvalues -- 2.44588 2.47143 2.47526 2.48246 2.49777 Alpha virt. eigenvalues -- 2.51799 2.53194 2.54272 2.54759 2.56754 Alpha virt. eigenvalues -- 2.58331 2.58975 2.60033 2.62036 2.62350 Alpha virt. eigenvalues -- 2.63249 2.66303 2.68296 2.68929 2.69248 Alpha virt. eigenvalues -- 2.70863 2.73404 2.75160 2.75816 2.79576 Alpha virt. eigenvalues -- 2.81014 2.81383 2.83923 2.85314 2.87643 Alpha virt. eigenvalues -- 2.88985 2.89536 2.93075 2.94262 2.95626 Alpha virt. eigenvalues -- 2.97669 2.98736 2.99732 3.01742 3.05264 Alpha virt. eigenvalues -- 3.06866 3.09268 3.11276 3.12919 3.15514 Alpha virt. eigenvalues -- 3.16263 3.17463 3.19079 3.23543 3.25369 Alpha virt. eigenvalues -- 3.25963 3.27617 3.28457 3.29144 3.31069 Alpha virt. eigenvalues -- 3.33109 3.34351 3.35960 3.38139 3.38682 Alpha virt. eigenvalues -- 3.39738 3.40400 3.40899 3.42156 3.44421 Alpha virt. eigenvalues -- 3.45117 3.46452 3.47168 3.48176 3.49237 Alpha virt. eigenvalues -- 3.49645 3.51933 3.53094 3.53434 3.54284 Alpha virt. eigenvalues -- 3.56313 3.57176 3.58322 3.58707 3.60301 Alpha virt. eigenvalues -- 3.62024 3.62702 3.63036 3.64600 3.65610 Alpha virt. eigenvalues -- 3.66642 3.66689 3.67821 3.69359 3.70029 Alpha virt. eigenvalues -- 3.71163 3.71620 3.72852 3.73038 3.74029 Alpha virt. eigenvalues -- 3.74695 3.75526 3.75802 3.76897 3.78385 Alpha virt. eigenvalues -- 3.80128 3.81727 3.83392 3.83763 3.85388 Alpha virt. eigenvalues -- 3.86263 3.88808 3.89160 3.89917 3.91391 Alpha virt. eigenvalues -- 3.92663 3.93377 3.93726 3.94833 3.95686 Alpha virt. eigenvalues -- 3.98153 3.98526 3.99554 4.01554 4.02704 Alpha virt. eigenvalues -- 4.03638 4.04730 4.05428 4.06369 4.07059 Alpha virt. eigenvalues -- 4.08338 4.09453 4.09579 4.12740 4.13726 Alpha virt. eigenvalues -- 4.14917 4.15154 4.15856 4.18307 4.19271 Alpha virt. eigenvalues -- 4.19725 4.21408 4.22338 4.22897 4.23573 Alpha virt. eigenvalues -- 4.25253 4.28004 4.29324 4.30274 4.30574 Alpha virt. eigenvalues -- 4.32350 4.32757 4.34077 4.35291 4.36031 Alpha virt. eigenvalues -- 4.38185 4.40872 4.41109 4.41908 4.42493 Alpha virt. eigenvalues -- 4.44703 4.45889 4.47866 4.49209 4.51612 Alpha virt. eigenvalues -- 4.52429 4.52766 4.54166 4.55450 4.57021 Alpha virt. eigenvalues -- 4.57667 4.59829 4.60537 4.61656 4.62174 Alpha virt. eigenvalues -- 4.62796 4.65264 4.65548 4.66382 4.68510 Alpha virt. eigenvalues -- 4.69683 4.72024 4.72470 4.74501 4.74858 Alpha virt. eigenvalues -- 4.75505 4.77254 4.78848 4.81406 4.83756 Alpha virt. eigenvalues -- 4.85683 4.86518 4.87642 4.89660 4.90197 Alpha virt. eigenvalues -- 4.91642 4.93191 4.93843 4.96106 4.98355 Alpha virt. eigenvalues -- 4.98513 5.00560 5.01362 5.02183 5.03471 Alpha virt. eigenvalues -- 5.04091 5.06166 5.07292 5.08215 5.09684 Alpha virt. eigenvalues -- 5.11406 5.13291 5.13745 5.15406 5.17979 Alpha virt. eigenvalues -- 5.19440 5.19879 5.21719 5.22209 5.23079 Alpha virt. eigenvalues -- 5.24573 5.25040 5.27427 5.28847 5.30432 Alpha virt. eigenvalues -- 5.31815 5.33328 5.33655 5.35414 5.38638 Alpha virt. eigenvalues -- 5.40574 5.40722 5.43684 5.44888 5.45641 Alpha virt. eigenvalues -- 5.46581 5.51821 5.53059 5.55335 5.56567 Alpha virt. eigenvalues -- 5.57470 5.58040 5.61386 5.64007 5.66866 Alpha virt. eigenvalues -- 5.68227 5.72205 5.75779 5.77722 5.78346 Alpha virt. eigenvalues -- 5.83752 5.84828 5.86443 5.89335 5.91839 Alpha virt. eigenvalues -- 5.93303 5.94010 5.96488 5.99117 6.00586 Alpha virt. eigenvalues -- 6.02661 6.03576 6.07361 6.09630 6.10236 Alpha virt. eigenvalues -- 6.13236 6.20076 6.27954 6.28525 6.30470 Alpha virt. eigenvalues -- 6.32786 6.35447 6.40481 6.43302 6.44328 Alpha virt. eigenvalues -- 6.48930 6.50439 6.52800 6.55167 6.55774 Alpha virt. eigenvalues -- 6.59519 6.61432 6.62470 6.65053 6.66322 Alpha virt. eigenvalues -- 6.68154 6.69943 6.71904 6.73730 6.74688 Alpha virt. eigenvalues -- 6.76501 6.78077 6.81339 6.84366 6.87936 Alpha virt. eigenvalues -- 6.88685 6.89861 6.92149 6.97029 6.99047 Alpha virt. eigenvalues -- 7.01655 7.04763 7.05884 7.09705 7.11545 Alpha virt. eigenvalues -- 7.15868 7.18449 7.19718 7.22829 7.25020 Alpha virt. eigenvalues -- 7.28807 7.33494 7.43670 7.47134 7.52326 Alpha virt. eigenvalues -- 7.59601 7.67248 7.82521 7.87505 7.94880 Alpha virt. eigenvalues -- 8.15121 8.31369 8.39701 13.79201 15.15449 Alpha virt. eigenvalues -- 15.42254 15.91669 17.28242 17.46796 17.90795 Alpha virt. eigenvalues -- 18.00529 18.36670 19.49217 Beta occ. eigenvalues -- -19.35880 -19.32613 -19.32293 -19.30496 -10.36867 Beta occ. eigenvalues -- -10.35716 -10.29528 -10.28584 -10.28486 -10.28299 Beta occ. eigenvalues -- -1.25858 -1.23017 -1.03479 -0.96209 -0.88188 Beta occ. eigenvalues -- -0.85433 -0.79849 -0.78224 -0.70365 -0.66248 Beta occ. eigenvalues -- -0.63325 -0.60988 -0.57369 -0.56504 -0.56125 Beta occ. eigenvalues -- -0.53112 -0.52697 -0.49924 -0.49207 -0.48982 Beta occ. eigenvalues -- -0.47330 -0.47107 -0.45731 -0.45030 -0.44123 Beta occ. eigenvalues -- -0.43440 -0.41960 -0.40271 -0.36375 -0.34359 Beta virt. eigenvalues -- -0.03218 0.02716 0.03458 0.03637 0.04172 Beta virt. eigenvalues -- 0.05084 0.05296 0.05663 0.05848 0.06874 Beta virt. eigenvalues -- 0.07518 0.07595 0.07901 0.08549 0.09085 Beta virt. eigenvalues -- 0.09838 0.10686 0.11078 0.11610 0.12252 Beta virt. eigenvalues -- 0.12444 0.12641 0.12887 0.13204 0.13717 Beta virt. eigenvalues -- 0.14346 0.14527 0.14797 0.15042 0.15774 Beta virt. eigenvalues -- 0.16272 0.16767 0.17489 0.17612 0.18447 Beta virt. eigenvalues -- 0.18619 0.18933 0.19169 0.19676 0.20277 Beta virt. eigenvalues -- 0.21001 0.21344 0.22222 0.22432 0.22661 Beta virt. eigenvalues -- 0.23162 0.23467 0.24178 0.24493 0.25029 Beta virt. eigenvalues -- 0.25467 0.26164 0.26371 0.26952 0.27400 Beta virt. eigenvalues -- 0.28061 0.28193 0.28714 0.29087 0.29512 Beta virt. eigenvalues -- 0.29801 0.30437 0.30804 0.30890 0.31149 Beta virt. eigenvalues -- 0.31997 0.33056 0.33209 0.33499 0.33654 Beta virt. eigenvalues -- 0.34490 0.35132 0.35545 0.35597 0.36088 Beta virt. eigenvalues -- 0.36780 0.36957 0.37703 0.38035 0.38375 Beta virt. eigenvalues -- 0.38602 0.38892 0.39520 0.40133 0.40481 Beta virt. eigenvalues -- 0.40903 0.41210 0.41836 0.41978 0.42288 Beta virt. eigenvalues -- 0.42375 0.42712 0.43331 0.43947 0.44460 Beta virt. eigenvalues -- 0.44989 0.45331 0.45668 0.46185 0.46726 Beta virt. eigenvalues -- 0.47215 0.47261 0.47930 0.48492 0.48934 Beta virt. eigenvalues -- 0.49180 0.49477 0.49771 0.50654 0.50955 Beta virt. eigenvalues -- 0.51270 0.52240 0.52902 0.53476 0.53580 Beta virt. eigenvalues -- 0.54084 0.54708 0.55104 0.55487 0.55883 Beta virt. eigenvalues -- 0.56474 0.56635 0.57593 0.58042 0.58724 Beta virt. eigenvalues -- 0.58939 0.59190 0.59722 0.59900 0.60680 Beta virt. eigenvalues -- 0.62047 0.62410 0.63089 0.63286 0.63385 Beta virt. eigenvalues -- 0.64630 0.64844 0.65054 0.67113 0.67516 Beta virt. eigenvalues -- 0.67790 0.68410 0.69639 0.70142 0.70612 Beta virt. eigenvalues -- 0.71446 0.73055 0.73160 0.73340 0.74508 Beta virt. eigenvalues -- 0.74753 0.75267 0.75486 0.76230 0.76700 Beta virt. eigenvalues -- 0.77373 0.77825 0.79227 0.79930 0.80121 Beta virt. eigenvalues -- 0.80603 0.81249 0.81557 0.82196 0.83227 Beta virt. eigenvalues -- 0.83321 0.83925 0.84301 0.84815 0.85555 Beta virt. eigenvalues -- 0.86087 0.86510 0.86575 0.87853 0.88474 Beta virt. eigenvalues -- 0.88720 0.89699 0.90675 0.90816 0.91682 Beta virt. eigenvalues -- 0.92030 0.92305 0.92575 0.92764 0.93650 Beta virt. eigenvalues -- 0.94027 0.94466 0.94820 0.95221 0.95687 Beta virt. eigenvalues -- 0.96650 0.97051 0.97465 0.98147 0.98609 Beta virt. eigenvalues -- 0.98926 1.00087 1.00744 1.01381 1.01780 Beta virt. eigenvalues -- 1.02051 1.02748 1.03152 1.03714 1.04882 Beta virt. eigenvalues -- 1.05538 1.05741 1.06470 1.06526 1.07319 Beta virt. eigenvalues -- 1.07890 1.08859 1.09213 1.10121 1.11114 Beta virt. eigenvalues -- 1.11544 1.11991 1.12258 1.13023 1.13767 Beta virt. eigenvalues -- 1.14425 1.14951 1.15218 1.16102 1.16343 Beta virt. eigenvalues -- 1.17105 1.17505 1.18190 1.20008 1.20355 Beta virt. eigenvalues -- 1.20874 1.21114 1.22293 1.22863 1.24147 Beta virt. eigenvalues -- 1.24906 1.25454 1.26296 1.26812 1.26853 Beta virt. eigenvalues -- 1.28350 1.28607 1.28634 1.29604 1.30593 Beta virt. eigenvalues -- 1.30780 1.31151 1.31754 1.33050 1.33689 Beta virt. eigenvalues -- 1.34466 1.35683 1.36270 1.37384 1.37811 Beta virt. eigenvalues -- 1.38605 1.39149 1.40224 1.40771 1.41488 Beta virt. eigenvalues -- 1.42541 1.43859 1.44054 1.44486 1.44973 Beta virt. eigenvalues -- 1.45983 1.46222 1.47274 1.47931 1.48407 Beta virt. eigenvalues -- 1.49431 1.49784 1.50612 1.51115 1.51597 Beta virt. eigenvalues -- 1.52528 1.53275 1.53957 1.54550 1.55162 Beta virt. eigenvalues -- 1.55411 1.56120 1.57160 1.57812 1.58096 Beta virt. eigenvalues -- 1.58214 1.58927 1.59749 1.60458 1.61116 Beta virt. eigenvalues -- 1.61492 1.62237 1.63162 1.63978 1.64309 Beta virt. eigenvalues -- 1.64441 1.65483 1.66105 1.66930 1.67273 Beta virt. eigenvalues -- 1.67797 1.68038 1.69974 1.70371 1.71230 Beta virt. eigenvalues -- 1.71633 1.71934 1.72742 1.73841 1.74548 Beta virt. eigenvalues -- 1.75320 1.76276 1.76533 1.77519 1.77981 Beta virt. eigenvalues -- 1.78450 1.79150 1.80164 1.80784 1.81410 Beta virt. eigenvalues -- 1.82241 1.82706 1.84397 1.84839 1.85362 Beta virt. eigenvalues -- 1.85761 1.86564 1.87255 1.88139 1.89034 Beta virt. eigenvalues -- 1.89327 1.90237 1.91040 1.92175 1.92608 Beta virt. eigenvalues -- 1.93419 1.94767 1.95403 1.95997 1.97431 Beta virt. eigenvalues -- 1.98063 1.98288 1.99474 2.00535 2.01821 Beta virt. eigenvalues -- 2.02516 2.03297 2.03582 2.04111 2.06243 Beta virt. eigenvalues -- 2.07143 2.07458 2.08498 2.09176 2.09301 Beta virt. eigenvalues -- 2.11558 2.12252 2.12713 2.13647 2.14599 Beta virt. eigenvalues -- 2.15950 2.16442 2.17543 2.17967 2.19104 Beta virt. eigenvalues -- 2.19774 2.20873 2.22440 2.23087 2.23531 Beta virt. eigenvalues -- 2.24045 2.24253 2.25249 2.26609 2.27322 Beta virt. eigenvalues -- 2.27531 2.29347 2.31806 2.31962 2.32629 Beta virt. eigenvalues -- 2.33315 2.34653 2.35231 2.36818 2.37437 Beta virt. eigenvalues -- 2.38546 2.39584 2.40777 2.42454 2.43930 Beta virt. eigenvalues -- 2.44484 2.44961 2.47357 2.47666 2.48720 Beta virt. eigenvalues -- 2.50018 2.52106 2.53484 2.54407 2.54968 Beta virt. eigenvalues -- 2.57124 2.58577 2.59117 2.60340 2.62488 Beta virt. eigenvalues -- 2.62691 2.63407 2.66573 2.68478 2.69158 Beta virt. eigenvalues -- 2.69676 2.71137 2.73613 2.75333 2.76112 Beta virt. eigenvalues -- 2.79728 2.81207 2.81556 2.84101 2.85492 Beta virt. eigenvalues -- 2.87790 2.89383 2.89726 2.93333 2.94449 Beta virt. eigenvalues -- 2.95872 2.97794 2.98896 2.99916 3.01892 Beta virt. eigenvalues -- 3.05541 3.07060 3.09484 3.11658 3.13068 Beta virt. eigenvalues -- 3.15725 3.16515 3.17558 3.19346 3.23721 Beta virt. eigenvalues -- 3.25458 3.26394 3.27656 3.28670 3.29365 Beta virt. eigenvalues -- 3.31215 3.33921 3.34527 3.36103 3.38236 Beta virt. eigenvalues -- 3.38774 3.39819 3.40483 3.41051 3.42353 Beta virt. eigenvalues -- 3.44661 3.45285 3.46498 3.47256 3.48303 Beta virt. eigenvalues -- 3.49346 3.49776 3.51972 3.53175 3.53503 Beta virt. eigenvalues -- 3.54389 3.56353 3.57225 3.58356 3.58773 Beta virt. eigenvalues -- 3.60352 3.62103 3.62767 3.63092 3.64672 Beta virt. eigenvalues -- 3.65641 3.66695 3.66755 3.67892 3.69393 Beta virt. eigenvalues -- 3.70125 3.71199 3.71682 3.72941 3.73082 Beta virt. eigenvalues -- 3.74082 3.74804 3.75546 3.75855 3.76960 Beta virt. eigenvalues -- 3.78419 3.80184 3.81764 3.83419 3.83785 Beta virt. eigenvalues -- 3.85428 3.86298 3.88852 3.89204 3.89953 Beta virt. eigenvalues -- 3.91498 3.92733 3.93432 3.93812 3.94918 Beta virt. eigenvalues -- 3.95747 3.98195 3.98590 3.99567 4.01603 Beta virt. eigenvalues -- 4.02785 4.03654 4.04782 4.05454 4.06421 Beta virt. eigenvalues -- 4.07132 4.08378 4.09495 4.09651 4.12801 Beta virt. eigenvalues -- 4.13793 4.14972 4.15267 4.15923 4.18329 Beta virt. eigenvalues -- 4.19343 4.19767 4.21488 4.22420 4.22994 Beta virt. eigenvalues -- 4.23654 4.25307 4.28100 4.29492 4.30349 Beta virt. eigenvalues -- 4.30665 4.32429 4.32947 4.34147 4.35504 Beta virt. eigenvalues -- 4.36232 4.38285 4.40947 4.41138 4.42058 Beta virt. eigenvalues -- 4.42577 4.44899 4.46120 4.48054 4.49557 Beta virt. eigenvalues -- 4.51645 4.52533 4.52890 4.54240 4.55559 Beta virt. eigenvalues -- 4.57078 4.57722 4.59884 4.60948 4.61952 Beta virt. eigenvalues -- 4.62313 4.62920 4.65383 4.66412 4.66475 Beta virt. eigenvalues -- 4.68607 4.70480 4.72079 4.73020 4.74642 Beta virt. eigenvalues -- 4.75444 4.75787 4.77336 4.79405 4.81605 Beta virt. eigenvalues -- 4.84182 4.86003 4.86594 4.87882 4.89750 Beta virt. eigenvalues -- 4.90401 4.91949 4.93342 4.94028 4.96322 Beta virt. eigenvalues -- 4.98411 4.98564 5.00832 5.01423 5.02300 Beta virt. eigenvalues -- 5.03611 5.04189 5.06273 5.07347 5.08230 Beta virt. eigenvalues -- 5.09733 5.11427 5.13553 5.13792 5.15470 Beta virt. eigenvalues -- 5.18014 5.19583 5.19930 5.21769 5.22289 Beta virt. eigenvalues -- 5.23103 5.24616 5.25088 5.27516 5.28873 Beta virt. eigenvalues -- 5.30506 5.31845 5.33363 5.33722 5.35441 Beta virt. eigenvalues -- 5.38681 5.40597 5.40793 5.43722 5.44917 Beta virt. eigenvalues -- 5.45698 5.46639 5.51866 5.53095 5.55391 Beta virt. eigenvalues -- 5.56629 5.57594 5.58083 5.61449 5.64078 Beta virt. eigenvalues -- 5.67009 5.68256 5.72424 5.75822 5.77836 Beta virt. eigenvalues -- 5.78945 5.83945 5.85208 5.86674 5.89467 Beta virt. eigenvalues -- 5.91972 5.93418 5.94668 5.96871 5.99354 Beta virt. eigenvalues -- 6.00956 6.02942 6.04086 6.07781 6.10152 Beta virt. eigenvalues -- 6.10599 6.13934 6.20178 6.28391 6.30808 Beta virt. eigenvalues -- 6.31390 6.35339 6.36734 6.40977 6.44179 Beta virt. eigenvalues -- 6.46423 6.49588 6.50503 6.54517 6.56171 Beta virt. eigenvalues -- 6.56706 6.59847 6.61596 6.62761 6.66495 Beta virt. eigenvalues -- 6.67896 6.69303 6.70322 6.72229 6.74907 Beta virt. eigenvalues -- 6.75532 6.77296 6.78556 6.82648 6.87586 Beta virt. eigenvalues -- 6.88949 6.90521 6.92894 6.93449 6.97249 Beta virt. eigenvalues -- 6.99648 7.01907 7.07570 7.07959 7.10493 Beta virt. eigenvalues -- 7.12334 7.17502 7.20115 7.21455 7.24224 Beta virt. eigenvalues -- 7.25322 7.31562 7.33812 7.45232 7.48694 Beta virt. eigenvalues -- 7.53456 7.60011 7.67278 7.83069 7.87988 Beta virt. eigenvalues -- 7.96167 8.15145 8.31384 8.40691 13.81877 Beta virt. eigenvalues -- 15.15522 15.43034 15.92310 17.28246 17.46796 Beta virt. eigenvalues -- 17.90823 18.00556 18.36680 19.49231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.441839 0.436717 -0.007380 -0.026114 -0.072108 -0.051757 2 C 0.436717 7.369700 0.358995 0.545338 -0.854072 -0.168603 3 H -0.007380 0.358995 0.372174 0.001648 -0.095074 0.007511 4 H -0.026114 0.545338 0.001648 0.465922 -0.126350 -0.008865 5 C -0.072108 -0.854072 -0.095074 -0.126350 8.349339 -1.134461 6 C -0.051757 -0.168603 0.007511 -0.008865 -1.134461 6.917388 7 H -0.019437 -0.115172 -0.001749 -0.013178 -0.116569 0.301019 8 C 0.011370 0.000255 0.002474 -0.002558 -0.097390 -0.253336 9 H 0.001125 0.007314 -0.000289 -0.000377 0.024203 -0.006565 10 H 0.001480 -0.006429 -0.000562 -0.001128 0.058603 -0.199027 11 C -0.000368 -0.003187 0.000223 0.000122 -0.040440 0.032019 12 H -0.000154 0.000154 -0.000266 0.000247 0.015429 -0.023013 13 H 0.000104 -0.001017 -0.000091 0.000009 0.014730 -0.010483 14 H 0.000002 0.000678 0.000215 -0.000062 -0.017074 0.004109 15 C 0.004549 -0.163912 0.004672 -0.051689 -0.764657 -0.038443 16 H -0.004141 -0.031112 -0.004486 0.003259 0.094532 -0.052689 17 H 0.002427 0.048094 0.001038 -0.000327 -0.044186 -0.096003 18 H -0.003079 -0.047079 0.006946 -0.016665 -0.209158 0.080540 19 O 0.037001 -0.023775 0.000515 0.010296 -0.564528 0.297699 20 O -0.006344 0.029068 0.000004 0.000588 -0.122677 0.059740 21 O -0.010408 0.021349 0.027330 0.000032 -0.074290 -0.198040 22 O 0.008523 -0.038916 -0.026221 0.001633 0.052209 -0.139652 23 H 0.002184 0.003730 0.001835 -0.000909 -0.013855 0.011465 7 8 9 10 11 12 1 H -0.019437 0.011370 0.001125 0.001480 -0.000368 -0.000154 2 C -0.115172 0.000255 0.007314 -0.006429 -0.003187 0.000154 3 H -0.001749 0.002474 -0.000289 -0.000562 0.000223 -0.000266 4 H -0.013178 -0.002558 -0.000377 -0.001128 0.000122 0.000247 5 C -0.116569 -0.097390 0.024203 0.058603 -0.040440 0.015429 6 C 0.301019 -0.253336 -0.006565 -0.199027 0.032019 -0.023013 7 H 0.683325 -0.167150 0.001411 -0.001279 -0.020934 -0.001604 8 C -0.167150 6.348975 0.373197 0.492014 -0.146398 -0.011849 9 H 0.001411 0.373197 0.368157 -0.025285 -0.057373 -0.003819 10 H -0.001279 0.492014 -0.025285 0.612472 -0.079458 -0.015230 11 C -0.020934 -0.146398 -0.057373 -0.079458 6.216769 0.404245 12 H -0.001604 -0.011849 -0.003819 -0.015230 0.404245 0.361362 13 H -0.008580 -0.014589 -0.010643 -0.005233 0.408303 0.019067 14 H -0.002555 -0.027941 -0.001693 -0.006048 0.414870 -0.014573 15 C 0.051363 -0.013252 -0.015736 -0.011353 0.000005 0.000669 16 H 0.003801 -0.003540 -0.002582 -0.007718 0.002300 0.000509 17 H -0.002482 0.005820 0.005783 -0.011750 -0.000906 0.000445 18 H 0.005668 0.000645 -0.001300 0.002057 -0.001092 -0.000144 19 O 0.015109 0.035481 -0.010581 0.002595 0.002999 -0.001657 20 O -0.009899 0.004552 -0.019101 -0.024842 0.003221 0.000558 21 O -0.080251 0.067056 -0.003117 0.026990 -0.014368 -0.005599 22 O 0.024641 0.004342 -0.002762 -0.002218 0.000233 -0.002359 23 H 0.007152 -0.001367 0.000829 -0.001589 0.001670 0.001837 13 14 15 16 17 18 1 H 0.000104 0.000002 0.004549 -0.004141 0.002427 -0.003079 2 C -0.001017 0.000678 -0.163912 -0.031112 0.048094 -0.047079 3 H -0.000091 0.000215 0.004672 -0.004486 0.001038 0.006946 4 H 0.000009 -0.000062 -0.051689 0.003259 -0.000327 -0.016665 5 C 0.014730 -0.017074 -0.764657 0.094532 -0.044186 -0.209158 6 C -0.010483 0.004109 -0.038443 -0.052689 -0.096003 0.080540 7 H -0.008580 -0.002555 0.051363 0.003801 -0.002482 0.005668 8 C -0.014589 -0.027941 -0.013252 -0.003540 0.005820 0.000645 9 H -0.010643 -0.001693 -0.015736 -0.002582 0.005783 -0.001300 10 H -0.005233 -0.006048 -0.011353 -0.007718 -0.011750 0.002057 11 C 0.408303 0.414870 0.000005 0.002300 -0.000906 -0.001092 12 H 0.019067 -0.014573 0.000669 0.000509 0.000445 -0.000144 13 H 0.365821 -0.007556 0.001614 0.000322 0.000084 -0.000022 14 H -0.007556 0.378639 0.001390 -0.000340 -0.000362 0.000092 15 C 0.001614 0.001390 6.954900 0.336608 0.377395 0.544789 16 H 0.000322 -0.000340 0.336608 0.373997 -0.007849 -0.011338 17 H 0.000084 -0.000362 0.377395 -0.007849 0.429608 -0.033053 18 H -0.000022 0.000092 0.544789 -0.011338 -0.033053 0.486279 19 O -0.002167 0.001780 0.076346 -0.007371 -0.011928 0.005089 20 O 0.000446 0.000819 -0.020081 -0.002581 0.006302 0.002093 21 O 0.001181 0.002873 0.055613 0.019317 0.008744 0.001267 22 O -0.000430 0.000181 -0.003640 0.000923 -0.000346 -0.000330 23 H -0.001088 -0.000048 -0.001063 -0.000322 0.000096 -0.000207 19 20 21 22 23 1 H 0.037001 -0.006344 -0.010408 0.008523 0.002184 2 C -0.023775 0.029068 0.021349 -0.038916 0.003730 3 H 0.000515 0.000004 0.027330 -0.026221 0.001835 4 H 0.010296 0.000588 0.000032 0.001633 -0.000909 5 C -0.564528 -0.122677 -0.074290 0.052209 -0.013855 6 C 0.297699 0.059740 -0.198040 -0.139652 0.011465 7 H 0.015109 -0.009899 -0.080251 0.024641 0.007152 8 C 0.035481 0.004552 0.067056 0.004342 -0.001367 9 H -0.010581 -0.019101 -0.003117 -0.002762 0.000829 10 H 0.002595 -0.024842 0.026990 -0.002218 -0.001589 11 C 0.002999 0.003221 -0.014368 0.000233 0.001670 12 H -0.001657 0.000558 -0.005599 -0.002359 0.001837 13 H -0.002167 0.000446 0.001181 -0.000430 -0.001088 14 H 0.001780 0.000819 0.002873 0.000181 -0.000048 15 C 0.076346 -0.020081 0.055613 -0.003640 -0.001063 16 H -0.007371 -0.002581 0.019317 0.000923 -0.000322 17 H -0.011928 0.006302 0.008744 -0.000346 0.000096 18 H 0.005089 0.002093 0.001267 -0.000330 -0.000207 19 O 8.736124 -0.263421 0.010531 0.003923 0.000108 20 O -0.263421 8.759156 0.001204 -0.000353 -0.000091 21 O 0.010531 0.001204 8.809043 -0.134912 0.016800 22 O 0.003923 -0.000353 -0.134912 8.474276 0.097788 23 H 0.000108 -0.000091 0.016800 0.097788 0.729004 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001203 -0.005023 0.002762 -0.003863 0.001757 0.004547 2 C -0.005023 0.056267 -0.002563 0.024667 -0.039431 0.005072 3 H 0.002762 -0.002563 -0.002376 0.000040 0.009133 -0.007949 4 H -0.003863 0.024667 0.000040 0.013893 -0.029827 -0.001488 5 C 0.001757 -0.039431 0.009133 -0.029827 -0.128845 0.145806 6 C 0.004547 0.005072 -0.007949 -0.001488 0.145806 -0.038358 7 H 0.001374 -0.016909 -0.000218 -0.003379 -0.001671 -0.044209 8 C -0.000248 -0.007106 0.000699 -0.001364 0.012314 -0.026512 9 H -0.000023 -0.001779 -0.000007 -0.000255 -0.004640 -0.010751 10 H -0.000029 -0.002057 -0.000013 -0.000422 -0.001748 -0.020562 11 C -0.000027 0.000874 0.000085 0.000166 0.004005 0.011929 12 H 0.000036 0.000289 0.000026 0.000014 -0.001311 0.001197 13 H 0.000036 0.000071 0.000044 -0.000059 -0.002046 0.002337 14 H -0.000006 -0.000017 -0.000029 0.000039 0.003070 -0.000664 15 C 0.000257 -0.010685 0.000624 -0.001265 0.006563 0.024480 16 H 0.000035 -0.000471 -0.000331 -0.000604 -0.000969 -0.002913 17 H -0.000111 0.003220 0.000581 0.001395 -0.003546 0.012995 18 H 0.000309 -0.003159 -0.000887 -0.001247 0.005630 -0.004828 19 O -0.001680 0.012501 0.000478 0.009671 -0.008071 -0.062229 20 O -0.000001 -0.000541 0.000045 -0.000971 0.028242 0.013962 21 O 0.000417 -0.004167 0.000043 -0.001274 -0.007373 -0.002686 22 O -0.000301 0.002357 0.000054 0.000599 -0.000856 0.002866 23 H -0.000012 -0.000174 0.000049 -0.000021 -0.000436 -0.000047 7 8 9 10 11 12 1 H 0.001374 -0.000248 -0.000023 -0.000029 -0.000027 0.000036 2 C -0.016909 -0.007106 -0.001779 -0.002057 0.000874 0.000289 3 H -0.000218 0.000699 -0.000007 -0.000013 0.000085 0.000026 4 H -0.003379 -0.001364 -0.000255 -0.000422 0.000166 0.000014 5 C -0.001671 0.012314 -0.004640 -0.001748 0.004005 -0.001311 6 C -0.044209 -0.026512 -0.010751 -0.020562 0.011929 0.001197 7 H 0.036158 0.012603 0.007723 0.007950 -0.008148 -0.002401 8 C 0.012603 0.015731 0.005714 0.000034 -0.007895 0.000174 9 H 0.007723 0.005714 0.007758 0.003576 -0.003996 -0.001292 10 H 0.007950 0.000034 0.003576 0.024718 -0.006840 -0.002748 11 C -0.008148 -0.007895 -0.003996 -0.006840 0.008395 0.001787 12 H -0.002401 0.000174 -0.001292 -0.002748 0.001787 0.002263 13 H -0.002814 -0.001497 -0.001769 -0.002034 0.002631 0.001677 14 H -0.000201 -0.000492 0.000301 0.000740 -0.000224 0.000130 15 C -0.001245 -0.003016 -0.002275 -0.001211 0.001117 0.000234 16 H 0.000142 0.000774 0.000193 0.000451 -0.000134 -0.000016 17 H -0.002096 -0.001802 -0.002850 -0.003319 0.000826 0.000237 18 H 0.000095 0.000908 0.000373 0.000078 0.000072 -0.000001 19 O 0.026445 0.004016 0.012524 0.005698 -0.004051 -0.000622 20 O -0.012381 -0.002797 -0.012744 -0.004781 0.002216 0.000544 21 O 0.007403 0.004682 0.000782 0.001055 -0.000986 -0.000306 22 O -0.002366 -0.000798 -0.000159 -0.000484 0.000302 0.000105 23 H 0.000515 0.000023 -0.000004 0.000074 -0.000061 -0.000025 13 14 15 16 17 18 1 H 0.000036 -0.000006 0.000257 0.000035 -0.000111 0.000309 2 C 0.000071 -0.000017 -0.010685 -0.000471 0.003220 -0.003159 3 H 0.000044 -0.000029 0.000624 -0.000331 0.000581 -0.000887 4 H -0.000059 0.000039 -0.001265 -0.000604 0.001395 -0.001247 5 C -0.002046 0.003070 0.006563 -0.000969 -0.003546 0.005630 6 C 0.002337 -0.000664 0.024480 -0.002913 0.012995 -0.004828 7 H -0.002814 -0.000201 -0.001245 0.000142 -0.002096 0.000095 8 C -0.001497 -0.000492 -0.003016 0.000774 -0.001802 0.000908 9 H -0.001769 0.000301 -0.002275 0.000193 -0.002850 0.000373 10 H -0.002034 0.000740 -0.001211 0.000451 -0.003319 0.000078 11 C 0.002631 -0.000224 0.001117 -0.000134 0.000826 0.000072 12 H 0.001677 0.000130 0.000234 -0.000016 0.000237 -0.000001 13 H 0.002640 0.000348 0.000231 0.000001 0.000108 0.000011 14 H 0.000348 -0.003088 0.000021 0.000003 0.000117 -0.000003 15 C 0.000231 0.000021 -0.008221 0.004223 -0.004876 0.003069 16 H 0.000001 0.000003 0.004223 -0.002042 0.000305 0.000458 17 H 0.000108 0.000117 -0.004876 0.000305 0.000511 0.001521 18 H 0.000011 -0.000003 0.003069 0.000458 0.001521 -0.003127 19 O -0.000830 -0.000629 -0.006427 0.000350 0.001241 -0.001888 20 O 0.001099 0.000173 -0.005712 0.000487 -0.007014 0.001813 21 O -0.000353 0.000456 -0.000933 0.000159 -0.000860 0.000207 22 O 0.000025 0.000043 0.000014 0.000001 0.000150 -0.000038 23 H -0.000003 0.000012 -0.000060 0.000011 -0.000019 0.000003 19 20 21 22 23 1 H -0.001680 -0.000001 0.000417 -0.000301 -0.000012 2 C 0.012501 -0.000541 -0.004167 0.002357 -0.000174 3 H 0.000478 0.000045 0.000043 0.000054 0.000049 4 H 0.009671 -0.000971 -0.001274 0.000599 -0.000021 5 C -0.008071 0.028242 -0.007373 -0.000856 -0.000436 6 C -0.062229 0.013962 -0.002686 0.002866 -0.000047 7 H 0.026445 -0.012381 0.007403 -0.002366 0.000515 8 C 0.004016 -0.002797 0.004682 -0.000798 0.000023 9 H 0.012524 -0.012744 0.000782 -0.000159 -0.000004 10 H 0.005698 -0.004781 0.001055 -0.000484 0.000074 11 C -0.004051 0.002216 -0.000986 0.000302 -0.000061 12 H -0.000622 0.000544 -0.000306 0.000105 -0.000025 13 H -0.000830 0.001099 -0.000353 0.000025 -0.000003 14 H -0.000629 0.000173 0.000456 0.000043 0.000012 15 C -0.006427 -0.005712 -0.000933 0.000014 -0.000060 16 H 0.000350 0.000487 0.000159 0.000001 0.000011 17 H 0.001241 -0.007014 -0.000860 0.000150 -0.000019 18 H -0.001888 0.001813 0.000207 -0.000038 0.000003 19 O 0.474975 -0.166997 0.002677 -0.000544 0.000062 20 O -0.166997 0.868804 -0.000746 0.000171 0.000002 21 O 0.002677 -0.000746 0.006134 -0.000876 0.000183 22 O -0.000544 0.000171 -0.000876 -0.000050 -0.000191 23 H 0.000062 0.000002 0.000183 -0.000191 0.000058 Mulliken charges and spin densities: 1 2 1 H 0.253967 -0.000996 2 C -1.368120 0.011237 3 H 0.350538 0.000290 4 H 0.219130 0.004445 5 C 1.737844 -0.014251 6 C 0.669448 0.001996 7 H 0.467350 0.002371 8 C -0.606813 0.004146 9 H 0.379205 -0.003600 10 H 0.202938 -0.001876 11 C -1.122454 0.002043 12 H 0.275744 -0.000009 13 H 0.250217 -0.000146 14 H 0.272605 0.000101 15 C -1.326086 -0.005091 16 H 0.300501 0.000114 17 H 0.323355 -0.003288 18 H 0.188002 -0.000632 19 O -0.350168 0.296673 20 O -0.398362 0.702873 21 O -0.548345 0.003638 22 O -0.316534 0.000023 23 H 0.146039 -0.000060 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.544485 0.014976 5 C 1.737844 -0.014251 6 C 1.136798 0.004367 8 C -0.024670 -0.001330 11 C -0.323888 0.001988 15 C -0.514228 -0.008897 19 O -0.350168 0.296673 20 O -0.398362 0.702873 21 O -0.548345 0.003638 22 O -0.170496 -0.000037 Electronic spatial extent (au): = 1601.5010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2169 Y= 0.9403 Z= 0.4256 Tot= 2.4454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3641 YY= -63.1575 ZZ= -61.6395 XY= -3.5562 XZ= -4.6967 YZ= -2.2375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0229 YY= -1.7705 ZZ= -0.2525 XY= -3.5562 XZ= -4.6967 YZ= -2.2375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.1943 YYY= 3.1608 ZZZ= -3.2568 XYY= 9.0049 XXY= 23.6017 XXZ= -0.5010 XZZ= 1.1722 YZZ= 1.8518 YYZ= -0.2225 XYZ= -0.9654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -923.3010 YYYY= -773.2049 ZZZZ= -266.1331 XXXY= 63.5456 XXXZ= -18.3411 YYYX= 27.5107 YYYZ= -5.7958 ZZZX= 4.6532 ZZZY= 0.5905 XXYY= -278.4983 XXZZ= -215.3312 YYZZ= -172.4092 XXYZ= -15.9307 YYXZ= -4.2049 ZZXY= 8.7742 N-N= 6.077872925281D+02 E-N=-2.473308648328D+03 KE= 5.337061414692D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.53461 -0.19076 -0.17833 2 C(13) 0.00213 2.39268 0.85377 0.79811 3 H(1) -0.00005 -0.24354 -0.08690 -0.08124 4 H(1) -0.00006 -0.27301 -0.09742 -0.09107 5 C(13) -0.00881 -9.90141 -3.53307 -3.30275 6 C(13) 0.01525 17.13872 6.11552 5.71686 7 H(1) -0.00014 -0.63506 -0.22661 -0.21183 8 C(13) 0.00241 2.71408 0.96845 0.90532 9 H(1) 0.00018 0.81539 0.29095 0.27198 10 H(1) -0.00008 -0.37641 -0.13431 -0.12556 11 C(13) 0.00066 0.74577 0.26611 0.24876 12 H(1) 0.00007 0.29951 0.10687 0.09991 13 H(1) 0.00000 0.00523 0.00187 0.00174 14 H(1) -0.00002 -0.09896 -0.03531 -0.03301 15 C(13) 0.00032 0.36256 0.12937 0.12094 16 H(1) -0.00046 -2.06935 -0.73840 -0.69026 17 H(1) -0.00015 -0.65892 -0.23512 -0.21979 18 H(1) 0.00014 0.60404 0.21554 0.20149 19 O(17) 0.04058 -24.59842 -8.77733 -8.20515 20 O(17) 0.03854 -23.36139 -8.33593 -7.79252 21 O(17) 0.00139 -0.84053 -0.29992 -0.28037 22 O(17) 0.00009 -0.05739 -0.02048 -0.01914 23 H(1) 0.00000 0.02183 0.00779 0.00728 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003102 0.006675 -0.003573 2 Atom -0.004951 0.011365 -0.006414 3 Atom -0.001683 0.003582 -0.001899 4 Atom -0.004205 0.009035 -0.004831 5 Atom 0.000700 0.002519 -0.003219 6 Atom 0.020672 -0.008112 -0.012560 7 Atom 0.007589 -0.003827 -0.003761 8 Atom 0.010749 -0.006226 -0.004523 9 Atom 0.015335 -0.006742 -0.008592 10 Atom 0.002685 -0.002852 0.000167 11 Atom 0.004696 -0.002238 -0.002458 12 Atom 0.002149 -0.000984 -0.001166 13 Atom 0.003093 -0.001579 -0.001514 14 Atom 0.002006 -0.000723 -0.001282 15 Atom -0.007193 -0.003947 0.011140 16 Atom -0.001879 -0.000583 0.002462 17 Atom -0.005604 -0.006076 0.011680 18 Atom -0.005235 0.000364 0.004871 19 Atom 0.958636 -0.443699 -0.514937 20 Atom 1.771103 -0.797844 -0.973259 21 Atom 0.016745 -0.008751 -0.007994 22 Atom 0.001740 -0.000154 -0.001587 23 Atom 0.000886 -0.000019 -0.000867 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003533 -0.001112 -0.002970 2 Atom 0.005727 -0.000231 -0.000066 3 Atom 0.002072 0.000546 0.001604 4 Atom -0.001995 -0.000255 0.001830 5 Atom 0.004273 0.005107 0.006350 6 Atom -0.003685 0.001620 0.001050 7 Atom 0.004824 -0.003425 -0.000725 8 Atom 0.001091 0.005936 -0.000024 9 Atom -0.005383 0.008207 -0.002348 10 Atom -0.000025 0.004178 -0.000226 11 Atom -0.001253 -0.000012 0.000036 12 Atom 0.000016 0.000430 0.000060 13 Atom -0.000894 -0.000933 0.000187 14 Atom -0.001188 0.000560 -0.000268 15 Atom 0.003734 0.000310 0.006308 16 Atom 0.001669 0.002178 0.003479 17 Atom 0.001447 0.005992 0.004026 18 Atom -0.001280 -0.001743 0.007342 19 Atom -0.822599 -0.692634 0.381341 20 Atom -1.545511 -1.298304 0.623371 21 Atom 0.004987 0.011244 0.000520 22 Atom 0.002502 0.000105 0.001034 23 Atom 0.001247 0.000023 -0.000027 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.389 -0.853 -0.797 0.5551 0.0453 0.8305 1 H(1) Bbb -0.0042 -2.221 -0.792 -0.741 0.7755 -0.3891 -0.4972 Bcc 0.0086 4.610 1.645 1.538 0.3006 0.9201 -0.2511 Baa -0.0069 -0.919 -0.328 -0.307 0.8678 -0.2713 0.4163 2 C(13) Bbb -0.0063 -0.848 -0.303 -0.283 -0.3951 0.1313 0.9092 Bcc 0.0132 1.768 0.631 0.590 0.3013 0.9535 -0.0067 Baa -0.0024 -1.282 -0.457 -0.427 0.9273 -0.3538 0.1219 3 H(1) Bbb -0.0023 -1.244 -0.444 -0.415 -0.1993 -0.1910 0.9612 Bcc 0.0047 2.525 0.901 0.842 0.3168 0.9156 0.2476 Baa -0.0051 -2.704 -0.965 -0.902 -0.0064 -0.1296 0.9915 4 H(1) Bbb -0.0045 -2.400 -0.856 -0.801 0.9895 0.1425 0.0250 Bcc 0.0096 5.104 1.821 1.703 -0.1445 0.9813 0.1273 Baa -0.0080 -1.070 -0.382 -0.357 -0.3139 -0.3946 0.8636 5 C(13) Bbb -0.0028 -0.370 -0.132 -0.123 0.7791 -0.6268 -0.0032 Bcc 0.0107 1.441 0.514 0.481 0.5426 0.6718 0.5042 Baa -0.0130 -1.741 -0.621 -0.581 -0.0753 -0.2645 0.9614 6 C(13) Bbb -0.0082 -1.104 -0.394 -0.368 0.1068 0.9565 0.2715 Bcc 0.0212 2.845 1.015 0.949 0.9914 -0.1231 0.0437 Baa -0.0058 -3.090 -1.103 -1.031 -0.3975 0.8394 -0.3707 7 H(1) Bbb -0.0044 -2.360 -0.842 -0.787 0.0812 0.4346 0.8970 Bcc 0.0102 5.450 1.945 1.818 0.9140 0.3265 -0.2409 Baa -0.0068 -0.915 -0.327 -0.305 -0.2945 0.5705 0.7667 8 C(13) Bbb -0.0060 -0.808 -0.288 -0.269 0.1431 0.8195 -0.5549 Bcc 0.0128 1.723 0.615 0.575 0.9449 0.0537 0.3230 Baa -0.0113 -6.009 -2.144 -2.004 -0.2542 0.1900 0.9483 9 H(1) Bbb -0.0079 -4.232 -1.510 -1.411 0.2641 0.9569 -0.1209 Bcc 0.0192 10.241 3.654 3.416 0.9304 -0.2197 0.2934 Baa -0.0031 -1.637 -0.584 -0.546 -0.4615 0.6153 0.6391 10 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.3785 0.7881 -0.4854 Bcc 0.0058 3.091 1.103 1.031 0.8023 -0.0179 0.5966 Baa -0.0025 -0.334 -0.119 -0.112 -0.1199 -0.6949 0.7090 11 C(13) Bbb -0.0024 -0.325 -0.116 -0.108 0.1241 0.6981 0.7052 Bcc 0.0049 0.660 0.235 0.220 0.9850 -0.1725 -0.0025 Baa -0.0012 -0.658 -0.235 -0.220 -0.1219 -0.2254 0.9666 12 H(1) Bbb -0.0010 -0.518 -0.185 -0.173 -0.0356 0.9742 0.2227 Bcc 0.0022 1.176 0.420 0.392 0.9919 0.0073 0.1268 Baa -0.0017 -0.933 -0.333 -0.311 0.1264 0.9570 -0.2609 13 H(1) Bbb -0.0017 -0.903 -0.322 -0.301 0.2272 0.2281 0.9468 Bcc 0.0034 1.836 0.655 0.612 0.9656 -0.1790 -0.1886 Baa -0.0014 -0.744 -0.266 -0.248 -0.0632 0.2717 0.9603 14 H(1) Bbb -0.0012 -0.616 -0.220 -0.206 0.3777 0.8972 -0.2289 Bcc 0.0025 1.361 0.485 0.454 0.9238 -0.3482 0.1593 Baa -0.0102 -1.370 -0.489 -0.457 0.7586 -0.6278 0.1744 15 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 0.6469 0.6939 -0.3162 Bcc 0.0136 1.818 0.649 0.607 0.0774 0.3527 0.9325 Baa -0.0031 -1.630 -0.581 -0.544 -0.6721 0.7165 -0.1865 16 H(1) Bbb -0.0027 -1.424 -0.508 -0.475 0.6583 0.4631 -0.5934 Bcc 0.0057 3.053 1.089 1.018 0.3388 0.5216 0.7830 Baa -0.0075 -4.019 -1.434 -1.341 0.9291 -0.2903 -0.2289 17 H(1) Bbb -0.0069 -3.688 -1.316 -1.230 0.2244 0.9350 -0.2748 Bcc 0.0144 7.707 2.750 2.571 0.2938 0.2039 0.9339 Baa -0.0055 -2.951 -1.053 -0.984 0.9907 0.0688 0.1175 18 H(1) Bbb -0.0051 -2.701 -0.964 -0.901 0.0144 0.8053 -0.5927 Bcc 0.0106 5.652 2.017 1.885 -0.1354 0.5889 0.7968 Baa -0.8677 62.783 22.403 20.942 0.1244 0.7860 -0.6056 19 O(17) Bbb -0.7610 55.069 19.650 18.369 0.5140 0.4710 0.7169 Bcc 1.6287 -117.852 -42.052 -39.311 0.8487 -0.4004 -0.3455 Baa -1.5273 110.513 39.434 36.863 0.2982 0.9010 -0.3151 20 O(17) Bbb -1.4888 107.731 38.441 35.935 0.4321 0.1669 0.8863 Bcc 3.0161 -218.244 -77.875 -72.798 0.8511 -0.4004 -0.3396 Baa -0.0128 0.930 0.332 0.310 -0.3838 0.3592 0.8507 21 O(17) Bbb -0.0090 0.652 0.233 0.217 -0.0072 0.9201 -0.3917 Bcc 0.0219 -1.582 -0.564 -0.528 0.9234 0.1564 0.3505 Baa -0.0026 0.186 0.066 0.062 -0.3673 0.6605 -0.6549 22 O(17) Bbb -0.0010 0.072 0.026 0.024 -0.4670 0.4780 0.7440 Bcc 0.0036 -0.257 -0.092 -0.086 0.8044 0.5791 0.1328 Baa -0.0009 -0.490 -0.175 -0.163 -0.4707 0.6705 0.5734 23 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.3283 -0.4701 0.8193 Bcc 0.0018 0.939 0.335 0.313 0.8189 0.5739 0.0011 --------------------------------------------------------------------------------- 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 0.000566888 0.001028621 0.003593079 2 6 -0.000380869 0.001003258 0.000643571 3 1 0.001625252 0.002847872 -0.001492923 4 1 -0.003729933 0.001202705 -0.000039346 5 6 0.002657537 0.003774729 -0.003260067 6 6 -0.003549493 -0.003193603 0.003686485 7 1 0.001046540 0.000561475 0.002827192 8 6 0.000500099 -0.001008281 -0.001005785 9 1 -0.002527334 -0.002674121 0.000733859 10 1 0.000284425 -0.000471595 -0.003650888 11 6 0.000663393 -0.000316142 0.000173582 12 1 0.003228983 0.002036052 -0.000811855 13 1 0.000352129 -0.000643844 0.004071214 14 1 0.001222364 -0.003870704 -0.001394717 15 6 -0.000454631 -0.000525933 -0.001069789 16 1 0.001600209 0.001844082 -0.002788734 17 1 -0.000164941 -0.003012916 -0.001533932 18 1 -0.003678489 0.001030148 -0.000915576 19 8 0.001227553 0.013396095 0.011740753 20 8 -0.006613935 -0.019472951 -0.006204800 21 8 0.002283297 -0.007738167 -0.012919216 22 8 -0.008086754 0.014627887 0.008718747 23 1 0.011927708 -0.000424667 0.000899148 ------------------------------------------------------------------- Cartesian Forces: Max 0.019472951 RMS 0.005045299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021431340 RMS 0.003721180 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 0.00313 0.00323 0.00331 0.00396 Eigenvalues --- 0.00471 0.00490 0.01152 0.03488 0.03702 Eigenvalues --- 0.03873 0.04768 0.04796 0.05432 0.05543 Eigenvalues --- 0.05546 0.05593 0.05725 0.05874 0.05922 Eigenvalues --- 0.07259 0.07773 0.08335 0.12206 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16267 Eigenvalues --- 0.16863 0.17073 0.19533 0.21909 0.25000 Eigenvalues --- 0.25000 0.26883 0.29036 0.29157 0.29613 Eigenvalues --- 0.30148 0.32017 0.33982 0.34001 0.34076 Eigenvalues --- 0.34139 0.34164 0.34235 0.34236 0.34241 Eigenvalues --- 0.34255 0.34304 0.34516 0.34699 0.36855 Eigenvalues --- 0.39476 0.52419 0.61846 RFO step: Lambda=-4.06526541D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03670459 RMS(Int)= 0.00067175 Iteration 2 RMS(Cart)= 0.00070426 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06820 -0.00371 0.00000 -0.01067 -0.01067 2.05752 R2 2.06468 -0.00354 0.00000 -0.01015 -0.01015 2.05453 R3 2.06935 -0.00388 0.00000 -0.01120 -0.01120 2.05815 R4 2.88743 -0.00689 0.00000 -0.02294 -0.02294 2.86449 R5 2.94649 -0.00802 0.00000 -0.02938 -0.02938 2.91710 R6 2.87670 -0.00686 0.00000 -0.02245 -0.02245 2.85425 R7 2.84113 -0.00979 0.00000 -0.03018 -0.03018 2.81095 R8 2.07203 -0.00300 0.00000 -0.00871 -0.00871 2.06332 R9 2.89929 -0.00789 0.00000 -0.02680 -0.02680 2.87249 R10 2.72272 -0.00941 0.00000 -0.02359 -0.02359 2.69913 R11 2.06926 -0.00374 0.00000 -0.01078 -0.01078 2.05847 R12 2.07328 -0.00365 0.00000 -0.01060 -0.01060 2.06268 R13 2.89676 -0.00641 0.00000 -0.02169 -0.02169 2.87507 R14 2.07054 -0.00386 0.00000 -0.01118 -0.01118 2.05937 R15 2.07361 -0.00410 0.00000 -0.01191 -0.01191 2.06169 R16 2.07097 -0.00428 0.00000 -0.01240 -0.01240 2.05857 R17 2.06902 -0.00363 0.00000 -0.01046 -0.01046 2.05856 R18 2.06167 -0.00331 0.00000 -0.00942 -0.00942 2.05225 R19 2.06933 -0.00389 0.00000 -0.01123 -0.01123 2.05810 R20 2.49509 -0.02143 0.00000 -0.03443 -0.03443 2.46066 R21 2.76065 -0.01755 0.00000 -0.04709 -0.04709 2.71356 R22 1.84200 -0.01196 0.00000 -0.02263 -0.02263 1.81937 A1 1.88607 0.00069 0.00000 0.00365 0.00363 1.88970 A2 1.89736 0.00074 0.00000 0.00536 0.00536 1.90272 A3 1.94233 -0.00077 0.00000 -0.00454 -0.00455 1.93778 A4 1.90095 0.00055 0.00000 0.00308 0.00307 1.90402 A5 1.92278 -0.00068 0.00000 -0.00460 -0.00461 1.91817 A6 1.91359 -0.00047 0.00000 -0.00258 -0.00259 1.91100 A7 1.95679 -0.00008 0.00000 -0.00193 -0.00194 1.95485 A8 1.95619 0.00034 0.00000 0.00126 0.00123 1.95742 A9 1.77646 0.00024 0.00000 0.00662 0.00661 1.78307 A10 1.98697 -0.00060 0.00000 -0.00721 -0.00722 1.97976 A11 1.83854 0.00019 0.00000 0.00166 0.00167 1.84021 A12 1.93346 0.00000 0.00000 0.00131 0.00130 1.93476 A13 1.88616 0.00040 0.00000 0.00169 0.00169 1.88785 A14 2.01533 -0.00172 0.00000 -0.01114 -0.01114 2.00418 A15 1.92146 0.00047 0.00000 0.00099 0.00097 1.92243 A16 1.92125 0.00053 0.00000 0.00270 0.00269 1.92394 A17 1.88369 -0.00005 0.00000 0.00623 0.00622 1.88990 A18 1.83201 0.00046 0.00000 0.00060 0.00058 1.83260 A19 1.89484 0.00039 0.00000 0.00068 0.00070 1.89554 A20 1.89822 0.00013 0.00000 -0.00332 -0.00332 1.89490 A21 1.96800 -0.00174 0.00000 -0.00913 -0.00913 1.95886 A22 1.85996 -0.00015 0.00000 0.00357 0.00355 1.86352 A23 1.92147 0.00071 0.00000 0.00520 0.00519 1.92666 A24 1.91799 0.00075 0.00000 0.00358 0.00353 1.92152 A25 1.94411 -0.00058 0.00000 -0.00398 -0.00399 1.94012 A26 1.94110 -0.00063 0.00000 -0.00422 -0.00423 1.93686 A27 1.92958 -0.00012 0.00000 0.00007 0.00007 1.92966 A28 1.88816 0.00049 0.00000 0.00152 0.00151 1.88967 A29 1.88012 0.00045 0.00000 0.00340 0.00340 1.88352 A30 1.87826 0.00048 0.00000 0.00372 0.00372 1.88198 A31 1.89615 -0.00085 0.00000 -0.00551 -0.00552 1.89062 A32 1.95659 -0.00075 0.00000 -0.00483 -0.00484 1.95175 A33 1.92483 -0.00041 0.00000 -0.00195 -0.00196 1.92287 A34 1.90039 0.00071 0.00000 0.00324 0.00322 1.90361 A35 1.89352 0.00069 0.00000 0.00470 0.00470 1.89822 A36 1.89129 0.00069 0.00000 0.00475 0.00475 1.89603 A37 2.01386 -0.00363 0.00000 -0.01428 -0.01428 1.99959 A38 1.90855 -0.00270 0.00000 -0.01063 -0.01063 1.89792 A39 1.73973 -0.00070 0.00000 -0.00428 -0.00428 1.73546 D1 0.94308 0.00020 0.00000 -0.00094 -0.00094 0.94214 D2 -3.08030 -0.00041 0.00000 -0.01148 -0.01148 -3.09178 D3 -1.01373 -0.00011 0.00000 -0.00556 -0.00555 -1.01928 D4 -1.14857 0.00028 0.00000 0.00046 0.00046 -1.14811 D5 1.11124 -0.00033 0.00000 -0.01007 -0.01008 1.10116 D6 -3.10537 -0.00003 0.00000 -0.00416 -0.00416 -3.10953 D7 3.04279 0.00032 0.00000 0.00114 0.00115 3.04394 D8 -0.98058 -0.00028 0.00000 -0.00939 -0.00940 -0.98998 D9 1.08599 0.00001 0.00000 -0.00348 -0.00347 1.08252 D10 -1.01351 -0.00048 0.00000 -0.02509 -0.02508 -1.03859 D11 3.11002 -0.00026 0.00000 -0.02208 -0.02207 3.08795 D12 1.03991 -0.00004 0.00000 -0.01606 -0.01605 1.02385 D13 3.02596 -0.00036 0.00000 -0.01884 -0.01885 3.00711 D14 0.86631 -0.00014 0.00000 -0.01583 -0.01584 0.85047 D15 -1.20381 0.00008 0.00000 -0.00981 -0.00982 -1.21363 D16 0.90427 -0.00013 0.00000 -0.01734 -0.01734 0.88693 D17 -1.25539 0.00008 0.00000 -0.01433 -0.01433 -1.26972 D18 2.95768 0.00031 0.00000 -0.00831 -0.00831 2.94937 D19 -1.19537 0.00020 0.00000 0.00538 0.00538 -1.18999 D20 2.98685 0.00037 0.00000 0.00805 0.00804 2.99489 D21 0.87782 0.00028 0.00000 0.00661 0.00661 0.88443 D22 1.04865 -0.00013 0.00000 -0.00249 -0.00248 1.04617 D23 -1.05232 0.00003 0.00000 0.00018 0.00018 -1.05214 D24 3.12184 -0.00005 0.00000 -0.00126 -0.00125 3.12059 D25 3.11678 -0.00029 0.00000 -0.00427 -0.00426 3.11252 D26 1.01581 -0.00013 0.00000 -0.00160 -0.00160 1.01421 D27 -1.09321 -0.00021 0.00000 -0.00304 -0.00303 -1.09625 D28 -2.70742 -0.00022 0.00000 -0.01113 -0.01113 -2.71855 D29 1.53144 -0.00030 0.00000 -0.01237 -0.01238 1.51906 D30 -0.62467 0.00031 0.00000 -0.00542 -0.00542 -0.63008 D31 0.76130 0.00000 0.00000 0.00679 0.00678 0.76808 D32 -1.25594 -0.00010 0.00000 0.00397 0.00398 -1.25197 D33 2.89529 0.00002 0.00000 0.00784 0.00783 2.90312 D34 -1.37982 0.00032 0.00000 0.01061 0.01061 -1.36921 D35 2.88612 0.00022 0.00000 0.00779 0.00780 2.89393 D36 0.75416 0.00034 0.00000 0.01166 0.01166 0.76582 D37 2.88035 -0.00012 0.00000 0.00175 0.00175 2.88210 D38 0.86311 -0.00021 0.00000 -0.00107 -0.00106 0.86205 D39 -1.26885 -0.00010 0.00000 0.00280 0.00279 -1.26605 D40 -1.51054 -0.00086 0.00000 -0.01392 -0.01393 -1.52447 D41 0.54441 -0.00015 0.00000 -0.00770 -0.00770 0.53671 D42 2.59320 0.00066 0.00000 -0.00137 -0.00136 2.59184 D43 1.03404 -0.00022 0.00000 -0.00557 -0.00556 1.02848 D44 -1.07377 0.00000 0.00000 -0.00188 -0.00188 -1.07565 D45 3.12388 -0.00012 0.00000 -0.00385 -0.00385 3.12003 D46 -3.13021 -0.00041 0.00000 -0.00722 -0.00723 -3.13744 D47 1.04517 -0.00019 0.00000 -0.00353 -0.00355 1.04162 D48 -1.04037 -0.00031 0.00000 -0.00551 -0.00552 -1.04589 D49 -1.08675 0.00027 0.00000 0.00235 0.00237 -1.08438 D50 3.08863 0.00049 0.00000 0.00604 0.00605 3.09468 D51 1.00309 0.00037 0.00000 0.00407 0.00408 1.00717 D52 -2.08594 0.00082 0.00000 0.09111 0.09111 -1.99484 Item Value Threshold Converged? Maximum Force 0.021431 0.000450 NO RMS Force 0.003721 0.000300 NO Maximum Displacement 0.164663 0.001800 NO RMS Displacement 0.036626 0.001200 NO Predicted change in Energy=-2.080646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.917883 -1.916724 -1.455773 2 6 0 1.211445 -1.789522 -0.415047 3 1 0 0.657145 -2.506501 0.185549 4 1 0 2.277099 -1.993110 -0.319463 5 6 0 0.920633 -0.381042 0.063840 6 6 0 -0.551215 0.018593 -0.174602 7 1 0 -0.752450 -0.046780 -1.245766 8 6 0 -0.932089 1.393895 0.348891 9 1 0 -0.144254 2.097506 0.082773 10 1 0 -0.963877 1.354258 1.439232 11 6 0 -2.271458 1.866780 -0.196266 12 1 0 -3.070092 1.173458 0.066578 13 1 0 -2.240818 1.957063 -1.283094 14 1 0 -2.527566 2.843518 0.212479 15 6 0 1.381520 -0.155983 1.484490 16 1 0 0.756283 -0.754193 2.146227 17 1 0 1.305818 0.888284 1.772909 18 1 0 2.416825 -0.474289 1.598341 19 8 0 1.713729 0.443278 -0.887017 20 8 0 2.048844 1.617960 -0.436069 21 8 0 -1.423027 -0.888706 0.501304 22 8 0 -1.690088 -2.003088 -0.364027 23 1 0 -2.632264 -1.868108 -0.508959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088793 0.000000 3 H 1.763451 1.087209 0.000000 4 H 1.773275 1.089128 1.772811 0.000000 5 C 2.160451 1.515823 2.145185 2.141420 0.000000 6 C 2.746834 2.536545 2.822400 3.473800 1.543664 7 H 2.516109 2.753930 3.175822 3.718118 2.150815 8 C 4.199930 3.913117 4.214907 4.713532 2.581518 9 H 4.428239 4.146653 4.674364 4.770521 2.697692 10 H 4.756196 4.248968 4.370914 4.980140 2.907636 11 C 5.106188 5.054407 5.277128 5.966849 3.912774 12 H 5.269793 5.229032 5.239136 6.226445 4.282798 13 H 5.001343 5.168029 5.520734 6.078159 4.156409 14 H 6.108526 5.986572 6.226219 6.838181 4.723341 15 C 3.458369 2.511099 2.781529 2.726049 1.510402 16 H 3.788404 2.799858 2.631477 3.150781 2.121931 17 H 4.294526 3.459292 3.803296 3.691048 2.163440 18 H 3.695276 2.690076 3.036831 2.450370 2.145223 19 O 2.554694 2.336758 3.311791 2.564271 1.487492 20 O 3.848748 3.508933 4.397092 3.620155 2.349208 21 O 3.219756 2.931145 2.654067 3.947694 2.437589 22 O 2.828583 2.909829 2.462713 3.967449 3.103219 23 H 3.674556 3.845659 3.422002 4.914608 3.893911 6 7 8 9 10 6 C 0.000000 7 H 1.091861 0.000000 8 C 1.520055 2.156559 0.000000 9 H 2.133949 2.594779 1.089298 0.000000 10 H 2.135123 3.035921 1.091523 1.750480 0.000000 11 C 2.524976 2.659050 1.521422 2.157798 2.155759 12 H 2.781478 2.929622 2.167799 3.068331 2.520517 13 H 2.800211 2.496401 2.166404 2.506172 3.066758 14 H 3.469293 3.692064 2.159991 2.500706 2.483533 15 C 2.553140 3.466994 3.007406 3.061209 2.789939 16 H 2.773626 3.779197 3.270367 3.633318 2.811470 17 H 2.828027 3.771367 2.700314 2.534065 2.340938 18 H 3.492209 4.279721 4.033171 3.933218 3.846823 19 O 2.412024 2.539861 3.071074 2.670030 3.662088 20 O 3.063764 3.357710 3.090684 2.304092 3.558480 21 O 1.428319 2.052015 2.339769 3.275346 2.474149 22 O 2.328112 2.341745 3.552789 4.405009 3.879548 23 H 2.828816 2.719158 3.777191 4.718732 4.118568 11 12 13 14 15 11 C 0.000000 12 H 1.089770 0.000000 13 H 1.091002 1.767299 0.000000 14 H 1.089348 1.762022 1.762035 0.000000 15 C 4.501195 4.857441 5.024521 5.088807 0.000000 16 H 4.639396 4.762555 5.300356 5.240856 1.089345 17 H 4.199048 4.705473 4.802090 4.577413 1.086006 18 H 5.539063 5.930230 5.992310 6.113547 1.089100 19 O 4.287798 4.932286 4.252865 4.995861 2.468505 20 O 4.334100 5.162726 4.385617 4.781854 2.698285 21 O 2.966335 2.674758 3.457060 3.902938 3.060885 22 O 3.916888 3.490025 4.102534 4.952102 4.032813 23 H 3.765282 3.126349 3.922301 4.767688 4.797465 16 17 18 19 20 16 H 0.000000 17 H 1.771747 0.000000 18 H 1.770855 1.766753 0.000000 19 O 3.398707 2.727568 2.741036 0.000000 20 O 3.737122 2.442151 2.941385 1.302127 0.000000 21 O 2.733726 3.495893 4.014934 3.679790 4.383598 22 O 3.721000 4.679955 4.801546 4.224239 5.205458 23 H 4.446692 5.321006 5.645950 4.936910 5.837016 21 22 23 21 O 0.000000 22 O 1.435955 0.000000 23 H 1.855294 0.962767 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 -0.932592 1.917766 -1.442557 2 6 0 -1.223695 1.783755 -0.401994 3 1 0 -0.671708 2.500202 0.201362 4 1 0 -2.290123 1.981809 -0.303474 5 6 0 -0.925396 0.374186 0.069018 6 6 0 0.547891 -0.017247 -0.174097 7 1 0 0.746905 0.054659 -1.245257 8 6 0 0.936174 -1.393448 0.341536 9 1 0 0.151189 -2.099372 0.073134 10 1 0 0.969720 -1.359346 1.432011 11 6 0 2.276781 -1.857156 -0.208438 12 1 0 3.072607 -1.161450 0.056617 13 1 0 2.244628 -1.941914 -1.295667 14 1 0 2.538217 -2.834791 0.194749 15 6 0 -1.382682 0.139549 1.489282 16 1 0 -0.759092 0.737246 2.153033 17 1 0 -1.301547 -0.905838 1.772110 18 1 0 -2.419271 0.452367 1.606615 19 8 0 -1.716294 -0.448900 -0.884734 20 8 0 -2.045066 -1.627486 -0.439339 21 8 0 1.416623 0.890620 0.505004 22 8 0 1.676886 2.010747 -0.354963 23 1 0 2.619428 1.880974 -0.502256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5179443 1.1546788 0.8027685 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 614.7309651946 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 = 614.7149737912 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002872 0.000103 -0.002541 Ang= -0.44 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) = -537.179988170 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000052954 -0.000208190 0.000068505 2 6 -0.000046058 -0.000857136 0.000352337 3 1 0.000362263 -0.000227648 -0.000151824 4 1 -0.000014918 -0.000242069 -0.000034362 5 6 0.002239630 0.001100893 -0.003660320 6 6 -0.001850954 0.000037677 0.003702416 7 1 0.000048863 0.000219767 -0.000206355 8 6 0.000017050 0.000955112 -0.000874541 9 1 -0.000502498 0.000224310 0.000287437 10 1 -0.000003951 0.000103050 -0.000073987 11 6 -0.000085292 0.000662424 0.000308888 12 1 -0.000137474 0.000044086 0.000001132 13 1 -0.000061492 0.000076146 -0.000047392 14 1 -0.000434001 -0.000059524 -0.000217021 15 6 0.000269497 -0.000107727 0.001021145 16 1 0.000130877 0.000021393 0.000080671 17 1 0.000295940 -0.000531155 0.000289417 18 1 -0.000013626 0.000009218 0.000258083 19 8 -0.000017587 0.003703869 0.004443910 20 8 0.000203507 -0.003152026 -0.003171999 21 8 0.001949349 -0.003760449 -0.005532586 22 8 -0.002740654 0.003858292 0.004481676 23 1 0.000338573 -0.001870312 -0.001325229 ------------------------------------------------------------------- Cartesian Forces: Max 0.005532586 RMS 0.001670302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892450 RMS 0.001103535 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= -2.00D-03 DEPred=-2.08D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 5.0454D-01 4.6098D-01 Trust test= 9.60D-01 RLast= 1.54D-01 DXMaxT set to 4.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00313 0.00324 0.00331 0.00396 Eigenvalues --- 0.00471 0.00494 0.01149 0.03539 0.03726 Eigenvalues --- 0.03940 0.04805 0.04860 0.05476 0.05558 Eigenvalues --- 0.05585 0.05637 0.05763 0.05918 0.05970 Eigenvalues --- 0.07183 0.07684 0.08258 0.12132 0.15711 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16191 0.16248 Eigenvalues --- 0.16844 0.16935 0.19595 0.21894 0.23821 Eigenvalues --- 0.25012 0.27258 0.29087 0.29393 0.29907 Eigenvalues --- 0.30747 0.32811 0.33990 0.34028 0.34082 Eigenvalues --- 0.34150 0.34183 0.34230 0.34236 0.34251 Eigenvalues --- 0.34294 0.34482 0.34639 0.35344 0.37058 Eigenvalues --- 0.40644 0.52301 0.58790 RFO step: Lambda=-6.40722889D-04 EMin= 2.29574865D-03 Quartic linear search produced a step of -0.03227. Iteration 1 RMS(Cart)= 0.03036536 RMS(Int)= 0.00036552 Iteration 2 RMS(Cart)= 0.00043220 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 -0.00006 0.00034 -0.00212 -0.00178 2.05574 R2 2.05453 -0.00012 0.00033 -0.00220 -0.00187 2.05266 R3 2.05815 0.00003 0.00036 -0.00198 -0.00162 2.05654 R4 2.86449 0.00142 0.00074 0.00039 0.00114 2.86563 R5 2.91710 0.00335 0.00095 0.00660 0.00755 2.92465 R6 2.85425 0.00167 0.00072 0.00121 0.00194 2.85618 R7 2.81095 -0.00041 0.00097 -0.00679 -0.00581 2.80514 R8 2.06332 0.00018 0.00028 -0.00109 -0.00081 2.06251 R9 2.87249 0.00190 0.00086 0.00138 0.00224 2.87473 R10 2.69913 0.00028 0.00076 -0.00366 -0.00290 2.69623 R11 2.05847 -0.00029 0.00035 -0.00280 -0.00245 2.05602 R12 2.06268 -0.00008 0.00034 -0.00217 -0.00183 2.06085 R13 2.87507 0.00084 0.00070 -0.00121 -0.00051 2.87456 R14 2.05937 0.00007 0.00036 -0.00185 -0.00149 2.05788 R15 2.06169 0.00005 0.00038 -0.00204 -0.00166 2.06004 R16 2.05857 -0.00003 0.00040 -0.00238 -0.00198 2.05659 R17 2.05856 -0.00004 0.00034 -0.00203 -0.00169 2.05687 R18 2.05225 -0.00045 0.00030 -0.00299 -0.00269 2.04956 R19 2.05810 0.00001 0.00036 -0.00204 -0.00168 2.05643 R20 2.46066 -0.00389 0.00111 -0.01239 -0.01128 2.44938 R21 2.71356 -0.00300 0.00152 -0.01651 -0.01499 2.69857 R22 1.81937 -0.00039 0.00073 -0.00488 -0.00415 1.81521 A1 1.88970 -0.00027 -0.00012 -0.00035 -0.00047 1.88923 A2 1.90272 -0.00021 -0.00017 -0.00034 -0.00052 1.90220 A3 1.93778 0.00020 0.00015 0.00063 0.00078 1.93856 A4 1.90402 -0.00039 -0.00010 -0.00232 -0.00242 1.90160 A5 1.91817 0.00047 0.00015 0.00201 0.00216 1.92033 A6 1.91100 0.00018 0.00008 0.00029 0.00037 1.91137 A7 1.95485 -0.00004 0.00006 -0.00358 -0.00353 1.95132 A8 1.95742 -0.00074 -0.00004 -0.00867 -0.00871 1.94871 A9 1.78307 -0.00006 -0.00021 -0.00069 -0.00088 1.78219 A10 1.97976 0.00044 0.00023 0.00180 0.00197 1.98172 A11 1.84021 0.00017 -0.00005 0.00716 0.00709 1.84730 A12 1.93476 0.00024 -0.00004 0.00505 0.00498 1.93974 A13 1.88785 -0.00051 -0.00005 -0.00591 -0.00593 1.88191 A14 2.00418 0.00138 0.00036 0.00799 0.00831 2.01249 A15 1.92243 -0.00001 -0.00003 0.00537 0.00527 1.92771 A16 1.92394 -0.00066 -0.00009 -0.00768 -0.00775 1.91620 A17 1.88990 -0.00002 -0.00020 -0.00427 -0.00446 1.88545 A18 1.83260 -0.00023 -0.00002 0.00420 0.00410 1.83670 A19 1.89554 0.00032 -0.00002 0.00503 0.00500 1.90054 A20 1.89490 -0.00015 0.00011 -0.00171 -0.00160 1.89330 A21 1.95886 0.00033 0.00029 0.00032 0.00061 1.95948 A22 1.86352 -0.00002 -0.00011 -0.00107 -0.00118 1.86233 A23 1.92666 -0.00037 -0.00017 -0.00102 -0.00119 1.92547 A24 1.92152 -0.00012 -0.00011 -0.00155 -0.00167 1.91985 A25 1.94012 0.00003 0.00013 -0.00079 -0.00066 1.93946 A26 1.93686 -0.00002 0.00014 -0.00098 -0.00084 1.93602 A27 1.92966 0.00066 0.00000 0.00429 0.00429 1.93395 A28 1.88967 -0.00006 -0.00005 -0.00065 -0.00070 1.88897 A29 1.88352 -0.00035 -0.00011 -0.00130 -0.00141 1.88211 A30 1.88198 -0.00029 -0.00012 -0.00067 -0.00079 1.88119 A31 1.89062 0.00003 0.00018 -0.00104 -0.00086 1.88977 A32 1.95175 0.00065 0.00016 0.00346 0.00362 1.95537 A33 1.92287 0.00020 0.00006 0.00057 0.00063 1.92350 A34 1.90361 -0.00027 -0.00010 -0.00054 -0.00065 1.90296 A35 1.89822 -0.00022 -0.00015 -0.00138 -0.00154 1.89669 A36 1.89603 -0.00041 -0.00015 -0.00119 -0.00135 1.89468 A37 1.99959 0.00543 0.00046 0.01829 0.01875 2.01833 A38 1.89792 0.00589 0.00034 0.02076 0.02110 1.91901 A39 1.73546 0.00415 0.00014 0.02420 0.02434 1.75980 D1 0.94214 0.00007 0.00003 -0.00371 -0.00369 0.93845 D2 -3.09178 0.00001 0.00037 -0.01163 -0.01125 -3.10303 D3 -1.01928 -0.00009 0.00018 -0.01015 -0.00997 -1.02925 D4 -1.14811 -0.00002 -0.00001 -0.00498 -0.00501 -1.15312 D5 1.10116 -0.00008 0.00033 -0.01290 -0.01257 1.08859 D6 -3.10953 -0.00018 0.00013 -0.01142 -0.01128 -3.12081 D7 3.04394 0.00005 -0.00004 -0.00354 -0.00360 3.04034 D8 -0.98998 0.00000 0.00030 -0.01147 -0.01115 -1.00113 D9 1.08252 -0.00010 0.00011 -0.00999 -0.00987 1.07264 D10 -1.03859 -0.00030 0.00081 -0.03988 -0.03907 -1.07766 D11 3.08795 -0.00002 0.00071 -0.03088 -0.03016 3.05779 D12 1.02385 -0.00063 0.00052 -0.04548 -0.04498 0.97887 D13 3.00711 0.00038 0.00061 -0.02629 -0.02567 2.98144 D14 0.85047 0.00066 0.00051 -0.01729 -0.01676 0.83371 D15 -1.21363 0.00004 0.00032 -0.03189 -0.03158 -1.24521 D16 0.88693 -0.00029 0.00056 -0.03846 -0.03791 0.84902 D17 -1.26972 -0.00001 0.00046 -0.02947 -0.02899 -1.29871 D18 2.94937 -0.00063 0.00027 -0.04406 -0.04382 2.90555 D19 -1.18999 0.00004 -0.00017 0.00017 -0.00001 -1.18999 D20 2.99489 -0.00004 -0.00026 -0.00061 -0.00087 2.99402 D21 0.88443 -0.00010 -0.00021 -0.00180 -0.00202 0.88241 D22 1.04617 -0.00028 0.00008 -0.01080 -0.01073 1.03544 D23 -1.05214 -0.00036 -0.00001 -0.01158 -0.01159 -1.06373 D24 3.12059 -0.00042 0.00004 -0.01278 -0.01274 3.10785 D25 3.11252 0.00040 0.00014 0.00308 0.00323 3.11574 D26 1.01421 0.00032 0.00005 0.00230 0.00236 1.01657 D27 -1.09625 0.00026 0.00010 0.00111 0.00121 -1.09503 D28 -2.71855 0.00041 0.00036 0.03736 0.03772 -2.68083 D29 1.51906 0.00041 0.00040 0.03887 0.03928 1.55834 D30 -0.63008 -0.00037 0.00017 0.02921 0.02937 -0.60071 D31 0.76808 -0.00022 -0.00022 -0.00165 -0.00188 0.76620 D32 -1.25197 -0.00029 -0.00013 -0.00215 -0.00230 -1.25426 D33 2.90312 -0.00025 -0.00025 0.00078 0.00052 2.90363 D34 -1.36921 -0.00005 -0.00034 0.00634 0.00599 -1.36322 D35 2.89393 -0.00012 -0.00025 0.00583 0.00558 2.89950 D36 0.76582 -0.00007 -0.00038 0.00876 0.00839 0.77421 D37 2.88210 0.00042 -0.00006 0.01275 0.01271 2.89481 D38 0.86205 0.00035 0.00003 0.01225 0.01229 0.87434 D39 -1.26605 0.00040 -0.00009 0.01518 0.01511 -1.25095 D40 -1.52447 0.00049 0.00045 -0.01246 -0.01201 -1.53648 D41 0.53671 -0.00014 0.00025 -0.01907 -0.01882 0.51789 D42 2.59184 -0.00103 0.00004 -0.02783 -0.02779 2.56405 D43 1.02848 -0.00019 0.00018 -0.00787 -0.00769 1.02079 D44 -1.07565 -0.00012 0.00006 -0.00586 -0.00580 -1.08145 D45 3.12003 -0.00017 0.00012 -0.00719 -0.00706 3.11297 D46 -3.13744 0.00019 0.00023 -0.00195 -0.00171 -3.13915 D47 1.04162 0.00026 0.00011 0.00007 0.00018 1.04180 D48 -1.04589 0.00021 0.00018 -0.00126 -0.00108 -1.04697 D49 -1.08438 -0.00014 -0.00008 -0.00483 -0.00490 -1.08928 D50 3.09468 -0.00006 -0.00020 -0.00281 -0.00301 3.09167 D51 1.00717 -0.00012 -0.00013 -0.00414 -0.00427 1.00290 D52 -1.99484 0.00011 -0.00294 0.04053 0.03759 -1.95724 Item Value Threshold Converged? Maximum Force 0.005892 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.126169 0.001800 NO RMS Displacement 0.030324 0.001200 NO Predicted change in Energy=-3.275959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.901716 -1.939580 -1.426725 2 6 0 1.208041 -1.793559 -0.393156 3 1 0 0.660807 -2.498139 0.226501 4 1 0 2.273071 -1.999991 -0.306951 5 6 0 0.928554 -0.374651 0.063056 6 6 0 -0.548120 0.024465 -0.172296 7 1 0 -0.740259 -0.023741 -1.245600 8 6 0 -0.944833 1.392811 0.361018 9 1 0 -0.165952 2.109005 0.107723 10 1 0 -0.981891 1.341990 1.449758 11 6 0 -2.286926 1.857055 -0.184115 12 1 0 -3.077158 1.150180 0.064365 13 1 0 -2.251534 1.961637 -1.268635 14 1 0 -2.560665 2.823703 0.234289 15 6 0 1.398305 -0.141892 1.480649 16 1 0 0.769788 -0.727549 2.149003 17 1 0 1.337085 0.903470 1.763121 18 1 0 2.429208 -0.471454 1.593943 19 8 0 1.723323 0.425177 -0.902399 20 8 0 2.115610 1.586123 -0.480097 21 8 0 -1.423096 -0.898240 0.474808 22 8 0 -1.712203 -1.990242 -0.398807 23 1 0 -2.644840 -1.840030 -0.572924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087852 0.000000 3 H 1.761584 1.086219 0.000000 4 H 1.771484 1.088272 1.769779 0.000000 5 C 2.160826 1.516424 2.146533 2.141579 0.000000 6 C 2.744647 2.537339 2.825610 3.475006 1.547659 7 H 2.529689 2.766729 3.201986 3.723813 2.149571 8 C 4.208396 3.918749 4.211373 4.723578 2.592736 9 H 4.459314 4.167582 4.682245 4.796315 2.714496 10 H 4.752981 4.245444 4.352172 4.984941 2.918835 11 C 5.111356 5.058209 5.274984 5.973732 3.921852 12 H 5.253704 5.218990 5.225792 6.219840 4.286122 13 H 5.018712 5.180407 5.532338 6.090269 4.164685 14 H 6.118489 5.992991 6.220928 6.850253 4.736395 15 C 3.454143 2.505065 2.769241 2.722731 1.511427 16 H 3.777863 2.791239 2.615890 3.148123 2.121536 17 H 4.295066 3.455452 3.793350 3.686646 2.165805 18 H 3.689588 2.681003 3.017383 2.444219 2.145915 19 O 2.557739 2.334017 3.308948 2.556995 1.484415 20 O 3.847106 3.500499 4.392828 3.593743 2.355579 21 O 3.178831 2.911673 2.638936 3.935308 2.444165 22 O 2.809227 2.926865 2.506021 3.986344 3.130024 23 H 3.649239 3.857352 3.464028 4.927695 3.914199 6 7 8 9 10 6 C 0.000000 7 H 1.091432 0.000000 8 C 1.521242 2.151672 0.000000 9 H 2.137702 2.590351 1.088001 0.000000 10 H 2.134265 3.031264 1.090555 1.747892 0.000000 11 C 2.526257 2.656375 1.521154 2.155732 2.153590 12 H 2.778359 2.924927 2.166492 3.065346 2.519177 13 H 2.802894 2.495237 2.164902 2.503143 3.063595 14 H 3.471510 3.689429 2.162042 2.502292 2.483016 15 C 2.558998 3.466965 3.016484 3.065675 2.805029 16 H 2.773234 3.781390 3.260788 3.617799 2.800055 17 H 2.841212 3.771933 2.722590 2.540232 2.380786 18 H 3.497144 4.278899 4.047189 3.949997 3.865871 19 O 2.419313 2.527558 3.106701 2.724882 3.700185 20 O 3.103059 3.366548 3.179804 2.413392 3.657656 21 O 1.426784 2.047149 2.343203 3.280044 2.482704 22 O 2.337828 2.351353 3.551230 4.410362 3.879989 23 H 2.834269 2.716400 3.770084 4.712011 4.120909 11 12 13 14 15 11 C 0.000000 12 H 1.088982 0.000000 13 H 1.090125 1.765504 0.000000 14 H 1.088302 1.759636 1.759971 0.000000 15 C 4.510893 4.868786 5.030379 5.101138 0.000000 16 H 4.633262 4.761362 5.295314 5.231580 1.088450 17 H 4.223093 4.736262 4.815542 4.606200 1.084583 18 H 5.552060 5.940486 6.001969 6.132337 1.088214 19 O 4.318369 4.950241 4.277186 5.039597 2.471057 20 O 4.420785 5.239401 4.453621 4.889734 2.710183 21 O 2.961762 2.664660 3.450333 3.899330 3.089350 22 O 3.895908 3.455413 4.082258 4.928972 4.077255 23 H 3.734664 3.087781 3.884762 4.733823 4.842299 16 17 18 19 20 16 H 0.000000 17 H 1.769450 0.000000 18 H 1.768432 1.764021 0.000000 19 O 3.398390 2.735497 2.744803 0.000000 20 O 3.751864 2.470657 2.938301 1.296157 0.000000 21 O 2.764200 3.538998 4.034211 3.680773 4.427905 22 O 3.774388 4.727119 4.840357 4.229739 5.239193 23 H 4.506238 5.370254 5.684565 4.931589 5.865921 21 22 23 21 O 0.000000 22 O 1.428024 0.000000 23 H 1.864771 0.960569 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 -0.902689 1.949894 -1.394146 2 6 0 -1.206371 1.792992 -0.361393 3 1 0 -0.656959 2.490473 0.264338 4 1 0 -2.271012 1.999257 -0.270131 5 6 0 -0.926739 0.369060 0.078793 6 6 0 0.549002 -0.028572 -0.164776 7 1 0 0.738320 0.031030 -1.238009 8 6 0 0.946102 -1.402860 0.352738 9 1 0 0.166011 -2.115725 0.093839 10 1 0 0.986096 -1.363774 1.441858 11 6 0 2.286390 -1.862189 -0.200935 12 1 0 3.077813 -1.158599 0.053018 13 1 0 2.248032 -1.955080 -1.286418 14 1 0 2.560514 -2.833477 0.206322 15 6 0 -1.392891 0.121413 1.495052 16 1 0 -0.762156 0.699396 2.167981 17 1 0 -1.331706 -0.926969 1.766106 18 1 0 -2.423241 0.450485 1.614633 19 8 0 -1.724677 -0.419767 -0.893078 20 8 0 -2.116713 -1.584902 -0.482234 21 8 0 1.426392 0.886488 0.489871 22 8 0 1.713994 1.987609 -0.372724 23 1 0 2.646052 1.838603 -0.550936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5280659 1.1317073 0.7960290 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 613.5499246175 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 = 613.5339009205 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: "23-mhp-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003135 -0.000166 0.004687 Ang= -0.65 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) = -537.180186322 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000065888 -0.000279925 -0.000533664 2 6 -0.000362437 -0.000535623 -0.000306993 3 1 -0.000396177 -0.000455014 0.000292339 4 1 0.000539927 -0.000122656 0.000017154 5 6 0.000888914 0.000221261 -0.000476112 6 6 -0.000842690 -0.000273058 -0.000418473 7 1 0.000321326 0.000027409 -0.000895200 8 6 0.000277415 -0.000398428 0.000231737 9 1 0.001049470 0.000488188 -0.000411401 10 1 0.000111891 0.000105209 0.000740143 11 6 0.000110284 0.000096001 -0.000121660 12 1 -0.000457565 -0.000343768 0.000176956 13 1 -0.000071639 0.000125166 -0.000678042 14 1 -0.000220909 0.000531079 0.000222437 15 6 -0.000060293 0.000313740 -0.000034145 16 1 -0.000348953 -0.000300827 0.000432819 17 1 0.000047549 0.000750696 0.000334003 18 1 0.000552599 -0.000120568 0.000195129 19 8 -0.001024064 -0.000737254 -0.000254596 20 8 -0.000559806 0.001025749 0.000872001 21 8 -0.000019581 -0.001211781 -0.000039895 22 8 0.002353056 0.000512171 0.001015695 23 1 -0.001822430 0.000582233 -0.000360233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353056 RMS 0.000609174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070015 RMS 0.000561536 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= -1.98D-04 DEPred=-3.28D-04 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 7.7528D-01 4.4095D-01 Trust test= 6.05D-01 RLast= 1.47D-01 DXMaxT set to 4.61D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00312 0.00330 0.00368 0.00404 Eigenvalues --- 0.00467 0.00474 0.01143 0.03548 0.03709 Eigenvalues --- 0.03901 0.04813 0.04872 0.05480 0.05532 Eigenvalues --- 0.05559 0.05623 0.05751 0.05914 0.06373 Eigenvalues --- 0.07233 0.07759 0.08288 0.12171 0.14671 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16060 0.16213 Eigenvalues --- 0.16818 0.17112 0.19876 0.21931 0.23443 Eigenvalues --- 0.25750 0.27428 0.29070 0.29356 0.29879 Eigenvalues --- 0.30480 0.33419 0.33988 0.34027 0.34102 Eigenvalues --- 0.34150 0.34179 0.34236 0.34248 0.34262 Eigenvalues --- 0.34307 0.34477 0.34620 0.36420 0.37357 Eigenvalues --- 0.40617 0.53668 0.58927 RFO step: Lambda=-2.23660555D-04 EMin= 2.51488478D-03 Quartic linear search produced a step of -0.27547. Iteration 1 RMS(Cart)= 0.03623744 RMS(Int)= 0.00074876 Iteration 2 RMS(Cart)= 0.00080028 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05574 0.00056 0.00049 -0.00021 0.00028 2.05602 R2 2.05266 0.00066 0.00052 -0.00006 0.00046 2.05311 R3 2.05654 0.00055 0.00045 -0.00014 0.00031 2.05685 R4 2.86563 0.00141 -0.00031 0.00359 0.00327 2.86890 R5 2.92465 -0.00061 -0.00208 0.00252 0.00045 2.92510 R6 2.85618 0.00103 -0.00053 0.00315 0.00262 2.85880 R7 2.80514 -0.00109 0.00160 -0.00682 -0.00522 2.79992 R8 2.06251 0.00082 0.00022 0.00100 0.00123 2.06373 R9 2.87473 0.00039 -0.00062 0.00176 0.00115 2.87588 R10 2.69623 0.00004 0.00080 -0.00231 -0.00151 2.69472 R11 2.05602 0.00117 0.00067 0.00062 0.00130 2.05732 R12 2.06085 0.00073 0.00050 0.00012 0.00062 2.06148 R13 2.87456 0.00083 0.00014 0.00122 0.00136 2.87592 R14 2.05788 0.00060 0.00041 0.00004 0.00045 2.05832 R15 2.06004 0.00069 0.00046 0.00011 0.00056 2.06060 R16 2.05659 0.00061 0.00054 -0.00027 0.00028 2.05687 R17 2.05687 0.00063 0.00047 -0.00001 0.00046 2.05733 R18 2.04956 0.00081 0.00074 -0.00027 0.00047 2.05004 R19 2.05643 0.00058 0.00046 -0.00012 0.00034 2.05677 R20 2.44938 0.00103 0.00311 -0.00678 -0.00367 2.44571 R21 2.69857 -0.00134 0.00413 -0.01321 -0.00908 2.68949 R22 1.81521 0.00193 0.00114 -0.00055 0.00060 1.81581 A1 1.88923 -0.00016 0.00013 -0.00092 -0.00079 1.88844 A2 1.90220 -0.00014 0.00014 -0.00081 -0.00067 1.90153 A3 1.93856 0.00031 -0.00021 0.00176 0.00155 1.94011 A4 1.90160 0.00000 0.00067 -0.00148 -0.00081 1.90079 A5 1.92033 0.00000 -0.00060 0.00127 0.00067 1.92101 A6 1.91137 -0.00002 -0.00010 0.00008 -0.00002 1.91135 A7 1.95132 0.00017 0.00097 0.00010 0.00108 1.95240 A8 1.94871 -0.00001 0.00240 -0.00162 0.00078 1.94949 A9 1.78219 0.00078 0.00024 0.00651 0.00675 1.78893 A10 1.98172 0.00003 -0.00054 -0.00102 -0.00155 1.98017 A11 1.84730 -0.00091 -0.00195 -0.00448 -0.00644 1.84086 A12 1.93974 -0.00005 -0.00137 0.00117 -0.00021 1.93953 A13 1.88191 0.00033 0.00163 -0.00485 -0.00324 1.87867 A14 2.01249 -0.00158 -0.00229 -0.00225 -0.00454 2.00795 A15 1.92771 0.00003 -0.00145 0.00314 0.00172 1.92943 A16 1.91620 0.00032 0.00213 -0.00447 -0.00237 1.91383 A17 1.88545 -0.00002 0.00123 0.00230 0.00353 1.88898 A18 1.83670 0.00100 -0.00113 0.00665 0.00554 1.84224 A19 1.90054 -0.00043 -0.00138 -0.00044 -0.00182 1.89872 A20 1.89330 0.00003 0.00044 0.00034 0.00078 1.89407 A21 1.95948 0.00034 -0.00017 0.00140 0.00123 1.96071 A22 1.86233 0.00003 0.00033 -0.00107 -0.00074 1.86159 A23 1.92547 0.00008 0.00033 -0.00076 -0.00043 1.92504 A24 1.91985 -0.00006 0.00046 0.00042 0.00088 1.92073 A25 1.93946 -0.00001 0.00018 -0.00061 -0.00043 1.93903 A26 1.93602 0.00015 0.00023 0.00019 0.00042 1.93644 A27 1.93395 0.00005 -0.00118 0.00285 0.00166 1.93561 A28 1.88897 -0.00004 0.00019 -0.00040 -0.00021 1.88877 A29 1.88211 -0.00007 0.00039 -0.00141 -0.00102 1.88109 A30 1.88119 -0.00009 0.00022 -0.00074 -0.00052 1.88067 A31 1.88977 0.00002 0.00024 -0.00059 -0.00035 1.88941 A32 1.95537 0.00017 -0.00100 0.00293 0.00193 1.95730 A33 1.92350 0.00016 -0.00017 0.00110 0.00092 1.92443 A34 1.90296 -0.00010 0.00018 -0.00082 -0.00064 1.90232 A35 1.89669 -0.00009 0.00042 -0.00124 -0.00082 1.89587 A36 1.89468 -0.00017 0.00037 -0.00151 -0.00114 1.89354 A37 2.01833 -0.00207 -0.00516 0.00571 0.00055 2.01888 A38 1.91901 -0.00070 -0.00581 0.01118 0.00537 1.92438 A39 1.75980 -0.00040 -0.00670 0.01359 0.00688 1.76668 D1 0.93845 -0.00023 0.00102 -0.00048 0.00054 0.93899 D2 -3.10303 -0.00005 0.00310 -0.00312 -0.00003 -3.10305 D3 -1.02925 0.00034 0.00275 0.00122 0.00397 -1.02528 D4 -1.15312 -0.00023 0.00138 -0.00129 0.00009 -1.15302 D5 1.08859 -0.00005 0.00346 -0.00393 -0.00048 1.08812 D6 -3.12081 0.00034 0.00311 0.00041 0.00352 -3.11730 D7 3.04034 -0.00022 0.00099 -0.00031 0.00069 3.04103 D8 -1.00113 -0.00004 0.00307 -0.00295 0.00012 -1.00102 D9 1.07264 0.00034 0.00272 0.00139 0.00411 1.07675 D10 -1.07766 -0.00014 0.01076 0.02636 0.03713 -1.04053 D11 3.05779 0.00029 0.00831 0.03750 0.04580 3.10359 D12 0.97887 0.00005 0.01239 0.02803 0.04043 1.01930 D13 2.98144 -0.00030 0.00707 0.02936 0.03643 3.01788 D14 0.83371 0.00012 0.00462 0.04049 0.04510 0.87881 D15 -1.24521 -0.00012 0.00870 0.03103 0.03973 -1.20548 D16 0.84902 0.00037 0.01044 0.03162 0.04206 0.89108 D17 -1.29871 0.00079 0.00799 0.04276 0.05073 -1.24798 D18 2.90555 0.00055 0.01207 0.03329 0.04536 2.95091 D19 -1.18999 0.00021 0.00000 0.00035 0.00035 -1.18964 D20 2.99402 0.00021 0.00024 -0.00006 0.00018 2.99420 D21 0.88241 0.00021 0.00056 -0.00087 -0.00032 0.88210 D22 1.03544 0.00047 0.00296 -0.00175 0.00121 1.03665 D23 -1.06373 0.00047 0.00319 -0.00216 0.00104 -1.06269 D24 3.10785 0.00047 0.00351 -0.00297 0.00054 3.10839 D25 3.11574 -0.00071 -0.00089 -0.00739 -0.00828 3.10746 D26 1.01657 -0.00071 -0.00065 -0.00780 -0.00845 1.00812 D27 -1.09503 -0.00071 -0.00033 -0.00861 -0.00895 -1.10398 D28 -2.68083 -0.00051 -0.01039 -0.06995 -0.08035 -2.76118 D29 1.55834 -0.00068 -0.01082 -0.07112 -0.08193 1.47641 D30 -0.60071 -0.00010 -0.00809 -0.06764 -0.07573 -0.67644 D31 0.76620 -0.00015 0.00052 -0.00496 -0.00444 0.76177 D32 -1.25426 0.00002 0.00063 -0.00365 -0.00301 -1.25727 D33 2.90363 -0.00014 -0.00014 -0.00531 -0.00545 2.89819 D34 -1.36322 0.00030 -0.00165 0.00655 0.00490 -1.35832 D35 2.89950 0.00047 -0.00154 0.00787 0.00633 2.90583 D36 0.77421 0.00031 -0.00231 0.00621 0.00389 0.77810 D37 2.89481 -0.00036 -0.00350 0.00247 -0.00104 2.89377 D38 0.87434 -0.00019 -0.00339 0.00378 0.00039 0.87473 D39 -1.25095 -0.00035 -0.00416 0.00212 -0.00205 -1.25300 D40 -1.53648 -0.00055 0.00331 -0.00959 -0.00627 -1.54275 D41 0.51789 -0.00014 0.00518 -0.01230 -0.00712 0.51076 D42 2.56405 0.00072 0.00766 -0.01301 -0.00535 2.55870 D43 1.02079 0.00020 0.00212 -0.00163 0.00049 1.02128 D44 -1.08145 0.00016 0.00160 -0.00084 0.00075 -1.08069 D45 3.11297 0.00014 0.00195 -0.00191 0.00003 3.11300 D46 -3.13915 -0.00008 0.00047 -0.00177 -0.00130 -3.14045 D47 1.04180 -0.00011 -0.00005 -0.00099 -0.00104 1.04076 D48 -1.04697 -0.00013 0.00030 -0.00206 -0.00176 -1.04873 D49 -1.08928 -0.00003 0.00135 -0.00329 -0.00194 -1.09122 D50 3.09167 -0.00006 0.00083 -0.00250 -0.00167 3.09000 D51 1.00290 -0.00008 0.00118 -0.00357 -0.00239 1.00051 D52 -1.95724 0.00032 -0.01036 0.06776 0.05741 -1.89984 Item Value Threshold Converged? Maximum Force 0.002070 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.195853 0.001800 NO RMS Displacement 0.036095 0.001200 NO Predicted change in Energy=-1.425248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.919344 -1.918737 -1.451643 2 6 0 1.220963 -1.789055 -0.414362 3 1 0 0.677105 -2.509873 0.189821 4 1 0 2.287237 -1.990023 -0.328544 5 6 0 0.930117 -0.379533 0.068807 6 6 0 -0.548601 0.015421 -0.162245 7 1 0 -0.745239 -0.051032 -1.234419 8 6 0 -0.932773 1.398274 0.343869 9 1 0 -0.149696 2.102587 0.068235 10 1 0 -0.960965 1.372810 1.434093 11 6 0 -2.275643 1.861645 -0.202101 12 1 0 -3.069501 1.166247 0.067359 13 1 0 -2.247650 1.942437 -1.289168 14 1 0 -2.540565 2.839155 0.196664 15 6 0 1.393865 -0.169782 1.493428 16 1 0 0.767130 -0.772702 2.148365 17 1 0 1.324907 0.869388 1.797123 18 1 0 2.426721 -0.494300 1.605241 19 8 0 1.713338 0.451156 -0.875552 20 8 0 2.011969 1.640421 -0.461481 21 8 0 -1.419855 -0.892774 0.508221 22 8 0 -1.726823 -1.995980 -0.336918 23 1 0 -2.647356 -1.819203 -0.548264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088000 0.000000 3 H 1.761399 1.086461 0.000000 4 H 1.771317 1.088436 1.769597 0.000000 5 C 2.163570 1.518156 2.148723 2.143208 0.000000 6 C 2.749250 2.539892 2.829030 3.477274 1.547895 7 H 2.511245 2.749395 3.177644 3.711631 2.147820 8 C 4.201995 3.920786 4.229544 4.722410 2.589713 9 H 4.429890 4.154093 4.687555 4.779700 2.706828 10 H 4.764170 4.263213 4.393940 4.996633 2.917345 11 C 5.104957 5.059538 5.289848 5.972537 3.920863 12 H 5.266439 5.232012 5.250325 6.230041 4.287934 13 H 4.996491 5.169197 5.528532 6.078835 4.163393 14 H 6.109454 5.995230 6.242239 6.848684 4.735181 15 C 3.457956 2.508307 2.772934 2.725980 1.512813 16 H 3.781088 2.794013 2.619497 3.150821 2.122666 17 H 4.300303 3.459594 3.797693 3.690632 2.168580 18 H 3.694015 2.684965 3.021110 2.448707 2.147935 19 O 2.564898 2.339590 3.313080 2.566697 1.481653 20 O 3.852514 3.519833 4.408061 3.643291 2.351983 21 O 3.219553 2.937414 2.667138 3.955586 2.445173 22 O 2.872417 2.956054 2.514042 4.014073 3.136374 23 H 3.680672 3.870753 3.474742 4.942435 3.905347 6 7 8 9 10 6 C 0.000000 7 H 1.092081 0.000000 8 C 1.521848 2.150964 0.000000 9 H 2.137407 2.586436 1.088688 0.000000 10 H 2.135613 3.032296 1.090886 1.748227 0.000000 11 C 2.528400 2.658222 1.521872 2.156568 2.155103 12 H 2.780658 2.928922 2.167002 3.066266 2.521221 13 H 2.805373 2.496828 2.166062 2.503917 3.065319 14 H 3.474221 3.691121 2.163979 2.505051 2.485264 15 C 2.559048 3.468576 3.032084 3.094741 2.815730 16 H 2.773302 3.775089 3.295302 3.665351 2.846000 17 H 2.842255 3.784564 2.736565 2.585399 2.368635 18 H 3.498051 4.280361 4.056981 3.967889 3.871925 19 O 2.411439 2.534873 3.063645 2.662491 3.651821 20 O 3.047406 3.325755 3.062471 2.273102 3.535979 21 O 1.425983 2.049496 2.348012 3.283151 2.490119 22 O 2.337616 2.356234 3.551752 4.410185 3.882237 23 H 2.814184 2.686129 3.753379 4.690289 4.118568 11 12 13 14 15 11 C 0.000000 12 H 1.089219 0.000000 13 H 1.090424 1.765807 0.000000 14 H 1.088450 1.759293 1.760000 0.000000 15 C 4.524026 4.872400 5.046280 5.120063 0.000000 16 H 4.660788 4.775966 5.317661 5.272144 1.088693 17 H 4.236205 4.731916 4.841466 4.624211 1.084832 18 H 5.561402 5.943985 6.013737 6.145726 1.088396 19 O 4.284272 4.927066 4.252578 4.994785 2.469756 20 O 4.301143 5.130872 4.349785 4.753492 2.735061 21 O 2.970481 2.674932 3.457496 3.909010 3.067633 22 O 3.898801 3.459177 4.085238 4.932080 4.052636 23 H 3.715729 3.077355 3.854691 4.718752 4.818772 16 17 18 19 20 16 H 0.000000 17 H 1.769448 0.000000 18 H 1.768257 1.763649 0.000000 19 O 3.396648 2.732945 2.749025 0.000000 20 O 3.766176 2.483513 3.000066 1.294213 0.000000 21 O 2.736311 3.507165 4.019749 3.679386 4.374336 22 O 3.727311 4.698672 4.824827 4.255974 5.217039 23 H 4.475007 5.339310 5.669145 4.927200 5.803950 21 22 23 21 O 0.000000 22 O 1.423219 0.000000 23 H 1.865794 0.960884 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 -0.937139 1.904769 -1.464177 2 6 0 -1.236906 1.780545 -0.425692 3 1 0 -0.695545 2.507736 0.173073 4 1 0 -2.303964 1.977299 -0.339859 5 6 0 -0.939155 0.375538 0.066340 6 6 0 0.541034 -0.014304 -0.163969 7 1 0 0.736062 0.045993 -1.236801 8 6 0 0.932019 -1.392074 0.350715 9 1 0 0.151770 -2.101677 0.080684 10 1 0 0.961428 -1.359334 1.440713 11 6 0 2.276283 -1.853005 -0.193886 12 1 0 3.067345 -1.152310 0.070017 13 1 0 2.247324 -1.941050 -1.280364 14 1 0 2.546071 -2.826683 0.210945 15 6 0 -1.400217 0.173064 1.492885 16 1 0 -0.775390 0.783064 2.143071 17 1 0 -1.326231 -0.863773 1.803297 18 1 0 -2.434380 0.493684 1.603861 19 8 0 -1.719799 -0.464824 -0.871574 20 8 0 -2.012591 -1.652671 -0.449343 21 8 0 1.409029 0.902158 0.499439 22 8 0 1.710015 2.001159 -0.353296 23 1 0 2.631072 1.827119 -0.564631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5142330 1.1514417 0.8005806 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 614.3269678281 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 = 614.3109646078 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.007660 0.002007 -0.005152 Ang= 1.08 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) = -537.180154865 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0057 = 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 -0.000158144 -0.000036886 -0.000507024 2 6 -0.000071839 0.000704722 -0.000191005 3 1 -0.000360449 -0.000104023 0.000390089 4 1 0.000504739 -0.000175024 -0.000016255 5 6 -0.000588053 0.000656138 0.000191221 6 6 -0.000338068 0.000305932 -0.000823372 7 1 -0.000005904 -0.000183598 -0.000533041 8 6 -0.000261684 0.000149453 0.000364781 9 1 -0.000193606 -0.000093369 0.000115640 10 1 -0.000055662 0.000059189 0.000528576 11 6 0.000052774 -0.000503611 0.000015383 12 1 -0.000514519 -0.000300315 0.000118594 13 1 -0.000004777 0.000075676 -0.000522089 14 1 -0.000006685 0.000439954 0.000252187 15 6 0.000047268 -0.000091964 -0.000103760 16 1 -0.000207609 -0.000072689 0.000376426 17 1 -0.000189494 0.000829896 -0.000044437 18 1 0.000511913 -0.000240773 -0.000005994 19 8 0.000164442 -0.003764749 -0.002219603 20 8 0.001305150 0.002372477 0.001838442 21 8 -0.000361162 0.000521854 0.001586541 22 8 0.002363713 -0.001306703 -0.000693001 23 1 -0.001632342 0.000758414 -0.000118300 ------------------------------------------------------------------- Cartesian Forces: Max 0.003764749 RMS 0.000852899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003069728 RMS 0.000658301 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= 3.15D-05 DEPred=-1.43D-04 R=-2.21D-01 Trust test=-2.21D-01 RLast= 1.99D-01 DXMaxT set to 2.30D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00255 0.00310 0.00330 0.00396 0.00409 Eigenvalues --- 0.00472 0.00690 0.01180 0.03539 0.03630 Eigenvalues --- 0.04162 0.04809 0.04873 0.05485 0.05521 Eigenvalues --- 0.05545 0.05614 0.05745 0.05922 0.06818 Eigenvalues --- 0.07578 0.07654 0.08334 0.12178 0.13422 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16021 0.16040 0.16542 Eigenvalues --- 0.17019 0.17931 0.21038 0.21783 0.24151 Eigenvalues --- 0.25453 0.27558 0.29026 0.29302 0.30008 Eigenvalues --- 0.30376 0.33254 0.33987 0.34025 0.34127 Eigenvalues --- 0.34150 0.34194 0.34235 0.34250 0.34285 Eigenvalues --- 0.34399 0.34493 0.34701 0.35401 0.37961 Eigenvalues --- 0.40517 0.53451 0.59657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.94855123D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42385 0.57615 Iteration 1 RMS(Cart)= 0.02315240 RMS(Int)= 0.00028703 Iteration 2 RMS(Cart)= 0.00031188 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05602 0.00053 -0.00016 0.00134 0.00118 2.05720 R2 2.05311 0.00047 -0.00026 0.00139 0.00113 2.05424 R3 2.05685 0.00053 -0.00018 0.00135 0.00117 2.05801 R4 2.86890 -0.00027 -0.00189 0.00241 0.00053 2.86943 R5 2.92510 0.00085 -0.00026 0.00085 0.00060 2.92569 R6 2.85880 0.00032 -0.00151 0.00241 0.00090 2.85970 R7 2.79992 0.00024 0.00301 -0.00086 0.00214 2.80206 R8 2.06373 0.00054 -0.00071 0.00169 0.00098 2.06471 R9 2.87588 0.00038 -0.00066 0.00166 0.00099 2.87687 R10 2.69472 0.00015 0.00087 0.00057 0.00144 2.69616 R11 2.05732 -0.00023 -0.00075 0.00147 0.00073 2.05805 R12 2.06148 0.00053 -0.00036 0.00156 0.00120 2.06268 R13 2.87592 0.00038 -0.00078 0.00211 0.00133 2.87725 R14 2.05832 0.00060 -0.00026 0.00147 0.00121 2.05953 R15 2.06060 0.00053 -0.00033 0.00154 0.00122 2.06182 R16 2.05687 0.00049 -0.00016 0.00141 0.00125 2.05812 R17 2.05733 0.00039 -0.00026 0.00131 0.00105 2.05838 R18 2.05004 0.00080 -0.00027 0.00180 0.00153 2.05156 R19 2.05677 0.00056 -0.00020 0.00140 0.00121 2.05798 R20 2.44571 0.00307 0.00212 0.00249 0.00461 2.45032 R21 2.68949 0.00075 0.00523 -0.00058 0.00465 2.69415 R22 1.81581 0.00173 -0.00034 0.00292 0.00258 1.81839 A1 1.88844 0.00016 0.00045 -0.00043 0.00002 1.88846 A2 1.90153 -0.00005 0.00038 -0.00043 -0.00005 1.90149 A3 1.94011 0.00000 -0.00089 0.00098 0.00009 1.94021 A4 1.90079 0.00011 0.00047 0.00002 0.00049 1.90128 A5 1.92101 -0.00043 -0.00039 -0.00066 -0.00105 1.91996 A6 1.91135 0.00022 0.00001 0.00050 0.00051 1.91186 A7 1.95240 -0.00115 -0.00062 -0.00117 -0.00180 1.95060 A8 1.94949 0.00109 -0.00045 0.00228 0.00183 1.95132 A9 1.78893 -0.00069 -0.00389 0.00212 -0.00177 1.78716 A10 1.98017 -0.00021 0.00089 -0.00090 0.00000 1.98017 A11 1.84086 0.00167 0.00371 -0.00034 0.00338 1.84424 A12 1.93953 -0.00075 0.00012 -0.00192 -0.00179 1.93774 A13 1.87867 -0.00048 0.00187 -0.00085 0.00102 1.87969 A14 2.00795 0.00204 0.00261 -0.00087 0.00175 2.00970 A15 1.92943 -0.00128 -0.00099 -0.00309 -0.00408 1.92534 A16 1.91383 -0.00018 0.00137 0.00171 0.00309 1.91692 A17 1.88898 0.00044 -0.00203 0.00219 0.00016 1.88914 A18 1.84224 -0.00058 -0.00319 0.00116 -0.00203 1.84020 A19 1.89872 0.00019 0.00105 -0.00158 -0.00053 1.89819 A20 1.89407 0.00019 -0.00045 0.00101 0.00057 1.89464 A21 1.96071 -0.00047 -0.00071 0.00035 -0.00036 1.96035 A22 1.86159 -0.00009 0.00043 -0.00037 0.00005 1.86165 A23 1.92504 0.00017 0.00025 0.00016 0.00041 1.92545 A24 1.92073 0.00003 -0.00050 0.00038 -0.00012 1.92061 A25 1.93903 0.00020 0.00024 0.00043 0.00067 1.93970 A26 1.93644 0.00005 -0.00024 0.00069 0.00045 1.93689 A27 1.93561 -0.00024 -0.00096 -0.00028 -0.00124 1.93437 A28 1.88877 -0.00007 0.00012 0.00001 0.00012 1.88889 A29 1.88109 0.00000 0.00059 -0.00055 0.00004 1.88113 A30 1.88067 0.00005 0.00030 -0.00034 -0.00005 1.88063 A31 1.88941 0.00034 0.00020 0.00081 0.00101 1.89043 A32 1.95730 -0.00049 -0.00111 -0.00028 -0.00140 1.95590 A33 1.92443 -0.00005 -0.00053 0.00049 -0.00004 1.92439 A34 1.90232 0.00002 0.00037 -0.00046 -0.00009 1.90223 A35 1.89587 -0.00004 0.00047 -0.00022 0.00025 1.89612 A36 1.89354 0.00024 0.00066 -0.00035 0.00031 1.89385 A37 2.01888 -0.00131 -0.00032 -0.00412 -0.00444 2.01445 A38 1.92438 -0.00183 -0.00309 -0.00227 -0.00536 1.91902 A39 1.76668 -0.00093 -0.00397 -0.00170 -0.00567 1.76101 D1 0.93899 0.00042 -0.00031 0.00202 0.00170 0.94069 D2 -3.10305 0.00009 0.00001 0.00172 0.00173 -3.10132 D3 -1.02528 -0.00067 -0.00229 0.00176 -0.00052 -1.02580 D4 -1.15302 0.00050 -0.00005 0.00236 0.00231 -1.15071 D5 1.08812 0.00018 0.00027 0.00206 0.00234 1.09046 D6 -3.11730 -0.00059 -0.00203 0.00211 0.00008 -3.11721 D7 3.04103 0.00050 -0.00040 0.00243 0.00204 3.04306 D8 -1.00102 0.00017 -0.00007 0.00214 0.00207 -0.99895 D9 1.07675 -0.00059 -0.00237 0.00218 -0.00019 1.07657 D10 -1.04053 0.00041 -0.02139 -0.00025 -0.02165 -1.06218 D11 3.10359 -0.00036 -0.02639 -0.00124 -0.02762 3.07597 D12 1.01930 -0.00006 -0.02329 0.00015 -0.02314 0.99616 D13 3.01788 0.00007 -0.02099 -0.00164 -0.02263 2.99524 D14 0.87881 -0.00071 -0.02599 -0.00262 -0.02861 0.85021 D15 -1.20548 -0.00041 -0.02289 -0.00123 -0.02412 -1.22960 D16 0.89108 -0.00001 -0.02424 0.00151 -0.02273 0.86836 D17 -1.24798 -0.00079 -0.02923 0.00053 -0.02870 -1.27668 D18 2.95091 -0.00049 -0.02613 0.00192 -0.02421 2.92670 D19 -1.18964 -0.00004 -0.00020 -0.00223 -0.00243 -1.19208 D20 2.99420 0.00002 -0.00010 -0.00202 -0.00212 2.99208 D21 0.88210 0.00009 0.00018 -0.00172 -0.00154 0.88056 D22 1.03665 -0.00085 -0.00070 -0.00264 -0.00334 1.03331 D23 -1.06269 -0.00080 -0.00060 -0.00243 -0.00303 -1.06572 D24 3.10839 -0.00073 -0.00031 -0.00214 -0.00245 3.10594 D25 3.10746 0.00062 0.00477 -0.00504 -0.00027 3.10720 D26 1.00812 0.00067 0.00487 -0.00482 0.00004 1.00817 D27 -1.10398 0.00074 0.00516 -0.00453 0.00063 -1.10336 D28 -2.76118 0.00026 0.04630 0.00654 0.05284 -2.70835 D29 1.47641 0.00117 0.04721 0.00707 0.05427 1.53068 D30 -0.67644 0.00079 0.04363 0.00950 0.05314 -0.62330 D31 0.76177 0.00054 0.00256 0.00410 0.00665 0.76842 D32 -1.25727 0.00044 0.00173 0.00483 0.00656 -1.25070 D33 2.89819 0.00058 0.00314 0.00342 0.00656 2.90475 D34 -1.35832 -0.00012 -0.00282 0.00451 0.00169 -1.35663 D35 2.90583 -0.00022 -0.00365 0.00524 0.00160 2.90743 D36 0.77810 -0.00008 -0.00224 0.00384 0.00159 0.77970 D37 2.89377 -0.00024 0.00060 0.00049 0.00109 2.89486 D38 0.87473 -0.00033 -0.00023 0.00123 0.00100 0.87574 D39 -1.25300 -0.00019 0.00118 -0.00018 0.00100 -1.25200 D40 -1.54275 0.00100 0.00362 0.00420 0.00781 -1.53494 D41 0.51076 -0.00005 0.00410 0.00272 0.00683 0.51759 D42 2.55870 -0.00035 0.00308 0.00636 0.00944 2.56813 D43 1.02128 0.00000 -0.00028 0.00132 0.00104 1.02232 D44 -1.08069 -0.00008 -0.00043 0.00056 0.00013 -1.08056 D45 3.11300 -0.00002 -0.00002 0.00073 0.00071 3.11371 D46 -3.14045 0.00005 0.00075 -0.00034 0.00041 -3.14004 D47 1.04076 -0.00004 0.00060 -0.00110 -0.00050 1.04026 D48 -1.04873 0.00002 0.00101 -0.00094 0.00008 -1.04865 D49 -1.09122 0.00006 0.00112 -0.00047 0.00065 -1.09057 D50 3.09000 -0.00003 0.00096 -0.00123 -0.00027 3.08973 D51 1.00051 0.00003 0.00138 -0.00106 0.00032 1.00082 D52 -1.89984 0.00006 -0.03307 0.03438 0.00131 -1.89853 Item Value Threshold Converged? Maximum Force 0.003070 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.119226 0.001800 NO RMS Displacement 0.023225 0.001200 NO Predicted change in Energy=-1.426631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.907032 -1.935547 -1.438219 2 6 0 1.210527 -1.795017 -0.402244 3 1 0 0.661800 -2.504811 0.211586 4 1 0 2.276156 -2.001949 -0.314775 5 6 0 0.928361 -0.377846 0.064294 6 6 0 -0.549618 0.019713 -0.169115 7 1 0 -0.743481 -0.037865 -1.242836 8 6 0 -0.939692 1.395495 0.353083 9 1 0 -0.159065 2.106064 0.085142 10 1 0 -0.967886 1.357930 1.443595 11 6 0 -2.285194 1.859239 -0.188029 12 1 0 -3.077086 1.157825 0.074107 13 1 0 -2.257956 1.952570 -1.274757 14 1 0 -2.553199 2.831896 0.222180 15 6 0 1.396105 -0.150333 1.485382 16 1 0 0.766523 -0.739061 2.151326 17 1 0 1.334043 0.894732 1.772786 18 1 0 2.427751 -0.479778 1.600127 19 8 0 1.717562 0.435221 -0.892127 20 8 0 2.075061 1.606033 -0.464693 21 8 0 -1.419655 -0.897953 0.491591 22 8 0 -1.709594 -1.998055 -0.367640 23 1 0 -2.630464 -1.821957 -0.584233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088624 0.000000 3 H 1.762401 1.087059 0.000000 4 H 1.772296 1.089053 1.770896 0.000000 5 C 2.164355 1.518436 2.148658 2.144284 0.000000 6 C 2.748727 2.538839 2.825896 3.477547 1.548210 7 H 2.522611 2.759044 3.189981 3.719830 2.149240 8 C 4.208918 3.920883 4.218671 4.725498 2.591864 9 H 4.448800 4.163143 4.685081 4.792286 2.711593 10 H 4.761004 4.253666 4.369724 4.990437 2.917386 11 C 5.114068 5.061575 5.281042 5.977521 3.923666 12 H 5.265860 5.227792 5.235750 6.228371 4.289754 13 H 5.016107 5.180353 5.531947 6.092451 4.168514 14 H 6.120347 5.996988 6.230312 6.853981 4.737999 15 C 3.460293 2.510490 2.775848 2.728285 1.513288 16 H 3.786312 2.798732 2.625154 3.155239 2.124235 17 H 4.301555 3.461323 3.800810 3.692729 2.168635 18 H 3.696403 2.687188 3.024465 2.450885 2.148801 19 O 2.564316 2.339023 3.313096 2.566157 1.482787 20 O 3.854197 3.509766 4.399284 3.616691 2.351706 21 O 3.195972 2.919164 2.644399 3.940564 2.442596 22 O 2.827858 2.927376 2.493153 3.986102 3.125773 23 H 3.640889 3.845394 3.455230 4.917308 3.895033 6 7 8 9 10 6 C 0.000000 7 H 1.092600 0.000000 8 C 1.522374 2.154060 0.000000 9 H 2.137765 2.588726 1.089073 0.000000 10 H 2.136962 3.035706 1.091523 1.749083 0.000000 11 C 2.529118 2.662424 1.522576 2.157770 2.156109 12 H 2.782544 2.934234 2.168587 3.068245 2.522749 13 H 2.806563 2.501296 2.167491 2.505640 3.067134 14 H 3.475029 3.695522 2.164207 2.505492 2.485488 15 C 2.559710 3.468956 3.021197 3.077426 2.804471 16 H 2.773521 3.780493 3.271266 3.636010 2.811838 17 H 2.843382 3.778865 2.726938 2.558288 2.371033 18 H 3.499205 4.281873 4.051103 3.958961 3.864198 19 O 2.415677 2.530521 3.087664 2.696015 3.676768 20 O 3.081025 3.354413 3.130785 2.354499 3.600367 21 O 1.426747 2.050658 2.347222 3.283049 2.489862 22 O 2.335882 2.354079 3.553642 4.410550 3.885014 23 H 2.809625 2.679075 3.753567 4.688841 4.121642 11 12 13 14 15 11 C 0.000000 12 H 1.089858 0.000000 13 H 1.091068 1.766926 0.000000 14 H 1.089109 1.760368 1.761023 0.000000 15 C 4.515601 4.869539 5.039120 5.107482 0.000000 16 H 4.640768 4.763019 5.303810 5.243463 1.089246 17 H 4.227759 4.734215 4.827939 4.611685 1.085639 18 H 5.557010 5.942534 6.011416 6.138061 1.089034 19 O 4.306465 4.944129 4.272411 5.022463 2.469567 20 O 4.376354 5.199597 4.421688 4.836871 2.710829 21 O 2.968696 2.673499 3.456619 3.907593 3.078159 22 O 3.904138 3.467673 4.090354 4.938420 4.061174 23 H 3.718521 3.084151 3.855209 4.723836 4.826064 16 17 18 19 20 16 H 0.000000 17 H 1.770495 0.000000 18 H 1.769386 1.765017 0.000000 19 O 3.397944 2.731300 2.748259 0.000000 20 O 3.749039 2.461985 2.956092 1.296652 0.000000 21 O 2.749426 3.526760 4.025699 3.678880 4.404255 22 O 3.749855 4.713106 4.826479 4.235719 5.227091 23 H 4.493937 5.352873 5.670838 4.908663 5.823003 21 22 23 21 O 0.000000 22 O 1.425681 0.000000 23 H 1.864735 0.962249 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 -0.919130 1.935060 -1.422774 2 6 0 -1.219821 1.788170 -0.386863 3 1 0 -0.672373 2.496885 0.229352 4 1 0 -2.286013 1.990701 -0.296021 5 6 0 -0.931387 0.369716 0.071877 6 6 0 0.547536 -0.021170 -0.166767 7 1 0 0.738820 0.042553 -1.240604 8 6 0 0.943847 -1.398116 0.347607 9 1 0 0.165267 -2.110215 0.077777 10 1 0 0.974304 -1.365959 1.438231 11 6 0 2.289861 -1.854123 -0.198782 12 1 0 3.079728 -1.151109 0.065172 13 1 0 2.260576 -1.942060 -1.285906 14 1 0 2.562367 -2.827840 0.205912 15 6 0 -1.395155 0.133289 1.492814 16 1 0 -0.766291 0.720977 2.160353 17 1 0 -1.328594 -0.912977 1.774788 18 1 0 -2.427758 0.458319 1.611477 19 8 0 -1.719677 -0.441430 -0.886922 20 8 0 -2.071899 -1.615706 -0.464641 21 8 0 1.415624 0.896368 0.496674 22 8 0 1.699598 2.001867 -0.357607 23 1 0 2.620634 1.830285 -0.577099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5206900 1.1416165 0.7980552 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 613.8490586601 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 = 613.8330395013 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: "23-mhp-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005296 -0.001160 0.001678 Ang= -0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180282842 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000010212 0.000020844 -0.000049532 2 6 0.000018246 0.000100218 0.000043252 3 1 -0.000041990 0.000016302 0.000041132 4 1 0.000095950 0.000018449 0.000012110 5 6 0.000369219 0.000239568 -0.000072021 6 6 -0.000140076 0.000131174 -0.000037959 7 1 0.000029936 0.000038616 -0.000117454 8 6 0.000031964 -0.000173932 0.000071544 9 1 0.000125107 0.000010229 -0.000077131 10 1 -0.000019607 0.000012097 0.000034324 11 6 0.000085974 -0.000123189 -0.000032757 12 1 -0.000059466 -0.000055483 0.000052125 13 1 0.000012601 0.000019337 -0.000074829 14 1 0.000013233 0.000063595 0.000050312 15 6 -0.000137249 -0.000123768 0.000069770 16 1 -0.000035482 -0.000044808 0.000049042 17 1 -0.000015939 0.000061994 -0.000071134 18 1 0.000073899 -0.000043404 -0.000017899 19 8 -0.000276237 -0.000926454 -0.000290244 20 8 0.000088338 0.000759458 0.000304556 21 8 -0.000094423 -0.000161134 0.000022210 22 8 0.000273271 0.000165929 0.000168751 23 1 -0.000387056 -0.000005639 -0.000078169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926454 RMS 0.000189102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811304 RMS 0.000122492 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-04 DEPred=-1.43D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 3.8764D-01 3.6493D-01 Trust test= 8.97D-01 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00255 0.00310 0.00331 0.00397 0.00467 Eigenvalues --- 0.00516 0.00732 0.01236 0.03538 0.03772 Eigenvalues --- 0.04147 0.04813 0.04864 0.05474 0.05529 Eigenvalues --- 0.05553 0.05616 0.05750 0.05915 0.06851 Eigenvalues --- 0.07638 0.07846 0.08335 0.12141 0.15304 Eigenvalues --- 0.15970 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16030 0.16117 0.16631 Eigenvalues --- 0.17151 0.18184 0.21876 0.23340 0.24952 Eigenvalues --- 0.25984 0.27696 0.29129 0.29719 0.29978 Eigenvalues --- 0.30837 0.33387 0.33935 0.34017 0.34066 Eigenvalues --- 0.34147 0.34162 0.34217 0.34237 0.34255 Eigenvalues --- 0.34331 0.34545 0.34596 0.34881 0.37848 Eigenvalues --- 0.41670 0.51453 0.58664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.29134072D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92106 0.06469 0.01425 Iteration 1 RMS(Cart)= 0.00396731 RMS(Int)= 0.00002283 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 0.00005 -0.00010 0.00036 0.00027 2.05747 R2 2.05424 0.00003 -0.00010 0.00032 0.00022 2.05447 R3 2.05801 0.00009 -0.00010 0.00049 0.00039 2.05840 R4 2.86943 -0.00015 -0.00009 -0.00030 -0.00039 2.86904 R5 2.92569 0.00011 -0.00005 0.00073 0.00068 2.92637 R6 2.85970 -0.00003 -0.00011 0.00022 0.00012 2.85982 R7 2.80206 -0.00020 -0.00009 -0.00051 -0.00060 2.80146 R8 2.06471 0.00011 -0.00009 0.00055 0.00046 2.06517 R9 2.87687 -0.00027 -0.00009 -0.00055 -0.00065 2.87623 R10 2.69616 0.00018 -0.00009 0.00053 0.00044 2.69660 R11 2.05805 0.00012 -0.00008 0.00038 0.00030 2.05835 R12 2.06268 0.00003 -0.00010 0.00035 0.00024 2.06292 R13 2.87725 -0.00007 -0.00012 0.00008 -0.00004 2.87721 R14 2.05953 0.00009 -0.00010 0.00051 0.00041 2.05994 R15 2.06182 0.00008 -0.00010 0.00047 0.00036 2.06218 R16 2.05812 0.00007 -0.00010 0.00043 0.00033 2.05845 R17 2.05838 0.00008 -0.00009 0.00040 0.00032 2.05869 R18 2.05156 0.00004 -0.00013 0.00044 0.00031 2.05187 R19 2.05798 0.00008 -0.00010 0.00047 0.00037 2.05834 R20 2.45032 0.00081 -0.00031 0.00183 0.00152 2.45183 R21 2.69415 -0.00015 -0.00024 -0.00016 -0.00040 2.69375 R22 1.81839 0.00039 -0.00021 0.00119 0.00097 1.81936 A1 1.88846 0.00004 0.00001 0.00023 0.00024 1.88870 A2 1.90149 0.00003 0.00001 0.00011 0.00012 1.90161 A3 1.94021 -0.00002 -0.00003 -0.00002 -0.00005 1.94016 A4 1.90128 0.00005 -0.00003 0.00033 0.00030 1.90158 A5 1.91996 -0.00006 0.00007 -0.00059 -0.00052 1.91944 A6 1.91186 -0.00004 -0.00004 -0.00004 -0.00008 1.91178 A7 1.95060 0.00019 0.00013 0.00024 0.00037 1.95097 A8 1.95132 -0.00008 -0.00016 -0.00007 -0.00022 1.95110 A9 1.78716 -0.00004 0.00004 -0.00043 -0.00039 1.78678 A10 1.98017 -0.00011 0.00002 -0.00072 -0.00069 1.97948 A11 1.84424 -0.00009 -0.00017 0.00061 0.00043 1.84467 A12 1.93774 0.00014 0.00014 0.00045 0.00060 1.93834 A13 1.87969 0.00007 -0.00003 0.00051 0.00047 1.88016 A14 2.00970 -0.00032 -0.00007 -0.00111 -0.00119 2.00852 A15 1.92534 0.00024 0.00030 0.00013 0.00043 1.92577 A16 1.91692 0.00008 -0.00021 0.00044 0.00023 1.91715 A17 1.88914 -0.00002 -0.00006 0.00107 0.00101 1.89014 A18 1.84020 -0.00004 0.00008 -0.00092 -0.00084 1.83936 A19 1.89819 -0.00005 0.00007 -0.00067 -0.00060 1.89759 A20 1.89464 0.00006 -0.00006 0.00053 0.00048 1.89512 A21 1.96035 -0.00008 0.00001 -0.00058 -0.00057 1.95978 A22 1.86165 0.00000 0.00001 0.00031 0.00031 1.86196 A23 1.92545 0.00008 -0.00003 0.00046 0.00044 1.92588 A24 1.92061 0.00000 0.00000 -0.00001 -0.00001 1.92059 A25 1.93970 -0.00001 -0.00005 0.00012 0.00007 1.93977 A26 1.93689 0.00001 -0.00004 0.00020 0.00016 1.93705 A27 1.93437 -0.00006 0.00007 -0.00057 -0.00049 1.93388 A28 1.88889 0.00002 -0.00001 0.00030 0.00029 1.88919 A29 1.88113 0.00002 0.00001 -0.00006 -0.00005 1.88108 A30 1.88063 0.00002 0.00001 0.00002 0.00003 1.88066 A31 1.89043 0.00004 -0.00008 0.00054 0.00046 1.89089 A32 1.95590 -0.00012 0.00008 -0.00100 -0.00091 1.95499 A33 1.92439 -0.00003 -0.00001 -0.00014 -0.00015 1.92423 A34 1.90223 0.00005 0.00002 0.00025 0.00027 1.90250 A35 1.89612 0.00000 -0.00001 0.00014 0.00013 1.89625 A36 1.89385 0.00006 -0.00001 0.00025 0.00024 1.89409 A37 2.01445 -0.00022 0.00034 -0.00148 -0.00113 2.01331 A38 1.91902 0.00015 0.00035 -0.00016 0.00018 1.91920 A39 1.76101 0.00011 0.00035 0.00005 0.00039 1.76140 D1 0.94069 0.00001 -0.00014 0.00106 0.00091 0.94161 D2 -3.10132 -0.00005 -0.00014 0.00023 0.00009 -3.10122 D3 -1.02580 0.00005 -0.00002 0.00049 0.00047 -1.02533 D4 -1.15071 0.00001 -0.00018 0.00116 0.00098 -1.14973 D5 1.09046 -0.00005 -0.00018 0.00034 0.00016 1.09062 D6 -3.11721 0.00005 -0.00006 0.00059 0.00054 -3.11668 D7 3.04306 0.00001 -0.00017 0.00115 0.00098 3.04405 D8 -0.99895 -0.00005 -0.00016 0.00033 0.00016 -0.99879 D9 1.07657 0.00005 -0.00004 0.00058 0.00054 1.07710 D10 -1.06218 -0.00007 0.00118 -0.00301 -0.00183 -1.06401 D11 3.07597 -0.00001 0.00153 -0.00321 -0.00168 3.07429 D12 0.99616 0.00009 0.00125 -0.00135 -0.00010 0.99606 D13 2.99524 -0.00002 0.00127 -0.00252 -0.00126 2.99398 D14 0.85021 0.00004 0.00162 -0.00272 -0.00111 0.84910 D15 -1.22960 0.00013 0.00134 -0.00086 0.00047 -1.22913 D16 0.86836 -0.00007 0.00119 -0.00308 -0.00188 0.86648 D17 -1.27668 -0.00001 0.00154 -0.00328 -0.00173 -1.27841 D18 2.92670 0.00008 0.00126 -0.00142 -0.00015 2.92655 D19 -1.19208 -0.00004 0.00019 -0.00170 -0.00151 -1.19359 D20 2.99208 -0.00005 0.00016 -0.00175 -0.00158 2.99050 D21 0.88056 -0.00003 0.00013 -0.00129 -0.00116 0.87939 D22 1.03331 0.00006 0.00025 -0.00202 -0.00177 1.03153 D23 -1.06572 0.00005 0.00022 -0.00207 -0.00185 -1.06757 D24 3.10594 0.00007 0.00019 -0.00161 -0.00143 3.10451 D25 3.10720 -0.00003 0.00014 -0.00140 -0.00127 3.10593 D26 1.00817 -0.00004 0.00012 -0.00145 -0.00134 1.00683 D27 -1.10336 -0.00002 0.00008 -0.00100 -0.00092 -1.10428 D28 -2.70835 -0.00001 -0.00303 -0.00413 -0.00715 -2.71550 D29 1.53068 -0.00017 -0.00312 -0.00445 -0.00757 1.52311 D30 -0.62330 -0.00006 -0.00312 -0.00423 -0.00735 -0.63065 D31 0.76842 -0.00004 -0.00046 0.00339 0.00293 0.77135 D32 -1.25070 -0.00005 -0.00048 0.00310 0.00262 -1.24808 D33 2.90475 -0.00004 -0.00044 0.00312 0.00268 2.90743 D34 -1.35663 0.00003 -0.00020 0.00318 0.00297 -1.35366 D35 2.90743 0.00002 -0.00022 0.00289 0.00267 2.91010 D36 0.77970 0.00003 -0.00018 0.00291 0.00273 0.78242 D37 2.89486 0.00003 -0.00007 0.00221 0.00214 2.89700 D38 0.87574 0.00002 -0.00008 0.00192 0.00183 0.87757 D39 -1.25200 0.00004 -0.00005 0.00194 0.00189 -1.25011 D40 -1.53494 -0.00025 -0.00053 -0.00655 -0.00708 -1.54202 D41 0.51759 -0.00004 -0.00044 -0.00523 -0.00567 0.51192 D42 2.56813 0.00002 -0.00067 -0.00468 -0.00535 2.56279 D43 1.02232 0.00004 -0.00009 0.00101 0.00092 1.02324 D44 -1.08056 0.00002 -0.00002 0.00042 0.00040 -1.08017 D45 3.11371 0.00003 -0.00006 0.00063 0.00057 3.11428 D46 -3.14004 -0.00002 -0.00001 0.00008 0.00006 -3.13998 D47 1.04026 -0.00005 0.00005 -0.00051 -0.00046 1.03980 D48 -1.04865 -0.00004 0.00002 -0.00030 -0.00028 -1.04893 D49 -1.09057 0.00002 -0.00002 0.00073 0.00070 -1.08987 D50 3.08973 0.00000 0.00004 0.00014 0.00018 3.08991 D51 1.00082 0.00001 0.00001 0.00035 0.00036 1.00118 D52 -1.89853 -0.00009 -0.00092 -0.01317 -0.01409 -1.91262 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.020408 0.001800 NO RMS Displacement 0.003958 0.001200 NO Predicted change in Energy=-4.844805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.911895 -1.935794 -1.438416 2 6 0 1.213302 -1.794931 -0.401728 3 1 0 0.663158 -2.504323 0.211506 4 1 0 2.279001 -2.001578 -0.311916 5 6 0 0.929907 -0.377885 0.063767 6 6 0 -0.548236 0.019428 -0.171402 7 1 0 -0.740966 -0.036622 -1.245654 8 6 0 -0.937896 1.394342 0.352393 9 1 0 -0.157530 2.105045 0.083396 10 1 0 -0.964732 1.356329 1.443053 11 6 0 -2.284357 1.857392 -0.186862 12 1 0 -3.075780 1.155610 0.076602 13 1 0 -2.258739 1.951058 -1.273792 14 1 0 -2.551923 2.830035 0.224127 15 6 0 1.394949 -0.150133 1.485770 16 1 0 0.763394 -0.737622 2.151214 17 1 0 1.333284 0.895567 1.771570 18 1 0 2.426241 -0.480574 1.602652 19 8 0 1.720341 0.434464 -0.891748 20 8 0 2.069471 1.609331 -0.466089 21 8 0 -1.419445 -0.898053 0.488516 22 8 0 -1.716049 -1.993615 -0.373883 23 1 0 -2.641263 -1.820923 -0.576548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088765 0.000000 3 H 1.762764 1.087176 0.000000 4 H 1.772656 1.089259 1.771348 0.000000 5 C 2.164245 1.518228 2.148190 2.144195 0.000000 6 C 2.749582 2.539284 2.825493 3.478143 1.548570 7 H 2.525066 2.760981 3.191304 3.721978 2.150084 8 C 4.209338 3.920180 4.216967 4.724617 2.590904 9 H 4.448367 4.162252 4.683612 4.791379 2.710692 10 H 4.760532 4.251762 4.367078 4.987711 2.915405 11 C 5.115728 5.061545 5.279308 5.977585 3.923107 12 H 5.268170 5.227878 5.233829 6.228360 4.289208 13 H 5.018729 5.181505 5.531185 6.094229 4.168993 14 H 6.121700 5.996575 6.228345 6.853441 4.737046 15 C 3.460172 2.510180 2.775154 2.727833 1.513349 16 H 3.787230 2.799613 2.625595 3.156209 2.124752 17 H 4.300951 3.460693 3.800279 3.691713 2.168175 18 H 3.695809 2.686317 3.023130 2.449633 2.148890 19 O 2.563310 2.338250 3.312292 2.565660 1.482467 20 O 3.853999 3.510864 4.399886 3.620268 2.351251 21 O 3.197674 2.920322 2.644631 3.941695 2.443448 22 O 2.835960 2.936213 2.502824 3.995539 3.131007 23 H 3.657997 3.858614 3.465149 4.930686 3.904564 6 7 8 9 10 6 C 0.000000 7 H 1.092842 0.000000 8 C 1.522033 2.154111 0.000000 9 H 2.137141 2.587182 1.089234 0.000000 10 H 2.137110 3.036368 1.091652 1.749519 0.000000 11 C 2.528333 2.662778 1.522553 2.158186 2.156177 12 H 2.782247 2.936177 2.168779 3.068820 2.522698 13 H 2.805758 2.501060 2.167726 2.506143 3.067476 14 H 3.474294 3.695611 2.163966 2.505700 2.485310 15 C 2.559480 3.469249 3.018628 3.076146 2.799883 16 H 2.772732 3.780636 3.267326 3.633831 2.805805 17 H 2.843040 3.778244 2.724169 2.556422 2.366665 18 H 3.499255 4.282655 4.049182 3.958464 3.859842 19 O 2.416111 2.530850 3.087957 2.695950 3.675697 20 O 3.076852 3.348945 3.124162 2.346742 3.593775 21 O 1.426979 2.051766 2.346378 3.282552 2.490008 22 O 2.336050 2.353846 3.551232 4.408753 3.884309 23 H 2.816345 2.691201 3.755305 4.692301 4.121223 11 12 13 14 15 11 C 0.000000 12 H 1.090074 0.000000 13 H 1.091260 1.767444 0.000000 14 H 1.089283 1.760650 1.761340 0.000000 15 C 4.512776 4.866019 5.037819 5.104012 0.000000 16 H 4.635675 4.756848 5.300279 5.237668 1.089413 17 H 4.224676 4.730791 4.826067 4.607774 1.085805 18 H 5.555014 5.939543 6.011306 6.135355 1.089227 19 O 4.308038 4.945759 4.275406 5.023562 2.469863 20 O 4.369819 5.193648 4.416170 4.829471 2.713014 21 O 2.965920 2.670328 3.453633 3.905259 3.078102 22 O 3.897204 3.459685 4.082254 4.931926 4.066330 23 H 3.716078 3.078175 3.854908 4.720220 4.830704 16 17 18 19 20 16 H 0.000000 17 H 1.770935 0.000000 18 H 1.769761 1.765461 0.000000 19 O 3.398404 2.730511 2.749113 0.000000 20 O 3.750240 2.461411 2.962208 1.297454 0.000000 21 O 2.748652 3.527154 4.025530 3.679536 4.401224 22 O 3.755166 4.716861 4.832655 4.239403 5.226842 23 H 4.495099 5.356305 5.676711 4.920337 5.828366 21 22 23 21 O 0.000000 22 O 1.425469 0.000000 23 H 1.865179 0.962765 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 -0.920780 1.938053 -1.421062 2 6 0 -1.220092 1.790554 -0.384690 3 1 0 -0.670471 2.497630 0.231680 4 1 0 -2.286091 1.994307 -0.291873 5 6 0 -0.932756 0.371488 0.072153 6 6 0 0.545858 -0.021171 -0.167820 7 1 0 0.736618 0.041490 -1.242058 8 6 0 0.939466 -1.398205 0.347383 9 1 0 0.160218 -2.109085 0.075629 10 1 0 0.968090 -1.366410 1.438197 11 6 0 2.286023 -1.855143 -0.196823 12 1 0 3.076339 -1.153128 0.069328 13 1 0 2.258746 -1.942609 -1.284230 14 1 0 2.556451 -2.829537 0.208100 15 6 0 -1.394849 0.134521 1.493611 16 1 0 -0.763457 0.719576 2.161350 17 1 0 -1.330374 -0.912667 1.773278 18 1 0 -2.426670 0.461985 1.614152 19 8 0 -1.723026 -0.437108 -0.886676 20 8 0 -2.068817 -1.615180 -0.467196 21 8 0 1.416162 0.894435 0.495885 22 8 0 1.708855 1.995601 -0.360694 23 1 0 2.634099 1.826140 -0.565927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5219218 1.1410731 0.7982457 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 613.8409619045 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 = 613.8249423311 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000072 0.000759 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180286445 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000004133 0.000013748 0.000023154 2 6 -0.000065439 -0.000017979 -0.000005054 3 1 0.000002571 0.000009858 -0.000008991 4 1 -0.000057989 -0.000004465 -0.000008683 5 6 0.000126028 0.000060561 -0.000137368 6 6 -0.000156858 0.000091123 0.000054486 7 1 0.000004740 -0.000062041 0.000106579 8 6 0.000003318 0.000048972 -0.000033559 9 1 -0.000032818 0.000010161 -0.000001002 10 1 -0.000017604 0.000004702 -0.000071095 11 6 -0.000004762 0.000024315 -0.000004723 12 1 0.000051563 0.000035747 -0.000006845 13 1 -0.000001396 -0.000006380 0.000054473 14 1 -0.000000682 -0.000024554 -0.000016623 15 6 0.000026853 -0.000012936 0.000063147 16 1 0.000024825 0.000021195 -0.000041499 17 1 0.000023989 -0.000065667 -0.000027560 18 1 -0.000041550 -0.000001584 -0.000005110 19 8 -0.000112614 -0.000206708 0.000150646 20 8 0.000038759 0.000161883 -0.000015084 21 8 0.000093526 -0.000068324 -0.000051772 22 8 -0.000080203 -0.000020869 -0.000051914 23 1 0.000171609 0.000009240 0.000034397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206708 RMS 0.000065346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232252 RMS 0.000062563 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= -3.60D-06 DEPred=-4.84D-06 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 6.1374D-01 7.2616D-02 Trust test= 7.44D-01 RLast= 2.42D-02 DXMaxT set to 3.65D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00248 0.00307 0.00331 0.00396 0.00452 Eigenvalues --- 0.00536 0.00704 0.01329 0.03513 0.03707 Eigenvalues --- 0.04162 0.04808 0.05149 0.05472 0.05532 Eigenvalues --- 0.05554 0.05617 0.05753 0.05921 0.06961 Eigenvalues --- 0.07684 0.07920 0.08371 0.12110 0.15155 Eigenvalues --- 0.15887 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16033 0.16064 0.16599 Eigenvalues --- 0.17702 0.19268 0.22162 0.23187 0.25756 Eigenvalues --- 0.26505 0.27796 0.29245 0.29818 0.30366 Eigenvalues --- 0.31741 0.32880 0.33987 0.34034 0.34141 Eigenvalues --- 0.34163 0.34202 0.34237 0.34249 0.34320 Eigenvalues --- 0.34467 0.34559 0.34809 0.36197 0.38327 Eigenvalues --- 0.41666 0.51603 0.56236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.10984122D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75403 0.26222 0.01732 -0.03356 Iteration 1 RMS(Cart)= 0.00209792 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 -0.00003 -0.00004 0.00005 0.00001 2.05748 R2 2.05447 -0.00001 -0.00002 0.00004 0.00002 2.05449 R3 2.05840 -0.00006 -0.00007 0.00004 -0.00002 2.05838 R4 2.86904 -0.00002 0.00022 -0.00037 -0.00015 2.86888 R5 2.92637 -0.00002 -0.00014 0.00035 0.00021 2.92658 R6 2.85982 -0.00001 0.00007 -0.00003 0.00005 2.85986 R7 2.80146 -0.00015 0.00001 -0.00059 -0.00058 2.80088 R8 2.06517 -0.00010 -0.00006 -0.00004 -0.00010 2.06507 R9 2.87623 0.00005 0.00021 -0.00022 0.00000 2.87622 R10 2.69660 -0.00010 -0.00013 0.00004 -0.00010 2.69650 R11 2.05835 -0.00002 -0.00002 0.00004 0.00002 2.05837 R12 2.06292 -0.00007 -0.00002 -0.00008 -0.00010 2.06283 R13 2.87721 -0.00004 0.00008 -0.00018 -0.00010 2.87711 R14 2.05994 -0.00006 -0.00007 0.00004 -0.00003 2.05991 R15 2.06218 -0.00005 -0.00005 0.00002 -0.00003 2.06216 R16 2.05845 -0.00003 -0.00005 0.00007 0.00002 2.05846 R17 2.05869 -0.00005 -0.00005 0.00001 -0.00003 2.05866 R18 2.05187 -0.00007 -0.00004 -0.00004 -0.00008 2.05180 R19 2.05834 -0.00004 -0.00006 0.00006 0.00001 2.05835 R20 2.45183 0.00015 -0.00042 0.00093 0.00051 2.45234 R21 2.69375 0.00000 -0.00013 -0.00012 -0.00025 2.69350 R22 1.81936 -0.00017 -0.00018 0.00018 0.00000 1.81936 A1 1.88870 0.00001 -0.00009 0.00014 0.00005 1.88875 A2 1.90161 0.00000 -0.00005 0.00008 0.00003 1.90163 A3 1.94016 -0.00002 0.00006 -0.00017 -0.00011 1.94005 A4 1.90158 -0.00001 -0.00009 0.00015 0.00006 1.90164 A5 1.91944 0.00000 0.00013 -0.00029 -0.00016 1.91928 A6 1.91178 0.00003 0.00003 0.00010 0.00013 1.91191 A7 1.95097 -0.00014 -0.00008 -0.00090 -0.00098 1.94998 A8 1.95110 0.00001 0.00011 -0.00036 -0.00025 1.95085 A9 1.78678 0.00005 0.00029 -0.00020 0.00009 1.78687 A10 1.97948 0.00010 0.00012 0.00012 0.00024 1.97972 A11 1.84467 0.00001 -0.00027 0.00079 0.00053 1.84520 A12 1.93834 -0.00003 -0.00018 0.00062 0.00043 1.93878 A13 1.88016 -0.00003 -0.00021 -0.00029 -0.00050 1.87966 A14 2.00852 0.00015 0.00017 0.00052 0.00069 2.00920 A15 1.92577 -0.00023 -0.00011 -0.00069 -0.00080 1.92497 A16 1.91715 -0.00006 -0.00009 0.00017 0.00009 1.91724 A17 1.89014 -0.00001 -0.00013 -0.00032 -0.00045 1.88969 A18 1.83936 0.00017 0.00036 0.00057 0.00093 1.84030 A19 1.89759 0.00001 0.00008 -0.00007 0.00001 1.89759 A20 1.89512 0.00000 -0.00008 0.00025 0.00017 1.89529 A21 1.95978 0.00003 0.00018 -0.00022 -0.00005 1.95973 A22 1.86196 0.00001 -0.00010 0.00022 0.00012 1.86208 A23 1.92588 -0.00003 -0.00012 0.00001 -0.00011 1.92577 A24 1.92059 -0.00002 0.00003 -0.00015 -0.00012 1.92047 A25 1.93977 -0.00002 -0.00002 -0.00005 -0.00007 1.93970 A26 1.93705 0.00000 -0.00002 0.00004 0.00003 1.93707 A27 1.93388 0.00002 0.00016 -0.00015 0.00001 1.93388 A28 1.88919 0.00001 -0.00008 0.00015 0.00007 1.88926 A29 1.88108 0.00000 -0.00002 -0.00001 -0.00003 1.88105 A30 1.88066 -0.00001 -0.00003 0.00002 0.00000 1.88066 A31 1.89089 -0.00002 -0.00011 0.00015 0.00005 1.89094 A32 1.95499 0.00000 0.00027 -0.00045 -0.00019 1.95480 A33 1.92423 0.00000 0.00007 -0.00014 -0.00007 1.92416 A34 1.90250 0.00001 -0.00009 0.00025 0.00017 1.90266 A35 1.89625 0.00000 -0.00006 0.00005 -0.00001 1.89625 A36 1.89409 0.00000 -0.00009 0.00015 0.00006 1.89415 A37 2.01331 0.00014 0.00023 0.00003 0.00026 2.01357 A38 1.91920 -0.00016 0.00005 -0.00033 -0.00029 1.91892 A39 1.76140 -0.00006 0.00004 -0.00001 0.00004 1.76144 D1 0.94161 -0.00002 -0.00018 0.00087 0.00069 0.94230 D2 -3.10122 0.00001 0.00000 -0.00001 -0.00001 -3.10123 D3 -1.02533 0.00000 0.00001 0.00043 0.00044 -1.02490 D4 -1.14973 -0.00001 -0.00020 0.00100 0.00080 -1.14893 D5 1.09062 0.00002 -0.00002 0.00012 0.00010 1.09072 D6 -3.11668 0.00001 -0.00001 0.00056 0.00054 -3.11613 D7 3.04405 -0.00001 -0.00019 0.00093 0.00074 3.04479 D8 -0.99879 0.00001 0.00000 0.00005 0.00005 -0.99874 D9 1.07710 0.00001 0.00000 0.00049 0.00049 1.07759 D10 -1.06401 0.00005 0.00134 -0.00070 0.00065 -1.06336 D11 3.07429 0.00005 0.00150 -0.00105 0.00045 3.07474 D12 0.99606 -0.00010 0.00101 -0.00164 -0.00063 0.99543 D13 2.99398 0.00008 0.00116 0.00047 0.00163 2.99562 D14 0.84910 0.00007 0.00132 0.00011 0.00144 0.85053 D15 -1.22913 -0.00008 0.00083 -0.00047 0.00035 -1.22878 D16 0.86648 0.00005 0.00151 -0.00091 0.00059 0.86707 D17 -1.27841 0.00004 0.00166 -0.00127 0.00039 -1.27802 D18 2.92655 -0.00011 0.00117 -0.00186 -0.00069 2.92586 D19 -1.19359 0.00005 0.00034 -0.00132 -0.00098 -1.19456 D20 2.99050 0.00004 0.00036 -0.00146 -0.00110 2.98940 D21 0.87939 0.00004 0.00025 -0.00125 -0.00100 0.87840 D22 1.03153 -0.00006 0.00042 -0.00277 -0.00234 1.02919 D23 -1.06757 -0.00006 0.00044 -0.00290 -0.00246 -1.07003 D24 3.10451 -0.00006 0.00033 -0.00269 -0.00236 3.10215 D25 3.10593 0.00000 0.00003 -0.00123 -0.00120 3.10473 D26 1.00683 -0.00001 0.00005 -0.00137 -0.00132 1.00551 D27 -1.10428 -0.00001 -0.00006 -0.00116 -0.00122 -1.10550 D28 -2.71550 -0.00008 -0.00008 -0.00643 -0.00651 -2.72202 D29 1.52311 0.00006 -0.00001 -0.00566 -0.00567 1.51744 D30 -0.63065 -0.00005 0.00013 -0.00668 -0.00655 -0.63720 D31 0.77135 0.00004 -0.00076 0.00087 0.00011 0.77146 D32 -1.24808 0.00003 -0.00064 0.00051 -0.00013 -1.24821 D33 2.90743 0.00003 -0.00074 0.00068 -0.00005 2.90738 D34 -1.35366 0.00002 -0.00054 0.00075 0.00021 -1.35344 D35 2.91010 0.00000 -0.00042 0.00040 -0.00002 2.91008 D36 0.78242 0.00000 -0.00051 0.00056 0.00005 0.78247 D37 2.89700 -0.00004 -0.00054 0.00073 0.00019 2.89719 D38 0.87757 -0.00005 -0.00042 0.00038 -0.00005 0.87753 D39 -1.25011 -0.00005 -0.00052 0.00054 0.00003 -1.25008 D40 -1.54202 0.00016 0.00166 0.00067 0.00232 -1.53969 D41 0.51192 -0.00001 0.00127 -0.00027 0.00100 0.51292 D42 2.56279 0.00000 0.00129 0.00008 0.00136 2.56415 D43 1.02324 0.00000 -0.00019 0.00061 0.00042 1.02365 D44 -1.08017 0.00000 -0.00007 0.00043 0.00036 -1.07981 D45 3.11428 0.00000 -0.00013 0.00047 0.00034 3.11462 D46 -3.13998 0.00001 -0.00005 0.00037 0.00032 -3.13966 D47 1.03980 0.00001 0.00007 0.00019 0.00026 1.04006 D48 -1.04893 0.00001 0.00001 0.00023 0.00024 -1.04869 D49 -1.08987 -0.00001 -0.00023 0.00055 0.00033 -1.08954 D50 3.08991 0.00000 -0.00010 0.00037 0.00026 3.09018 D51 1.00118 -0.00001 -0.00016 0.00041 0.00025 1.00143 D52 -1.91262 0.00005 0.00541 -0.00136 0.00406 -1.90856 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009242 0.001800 NO RMS Displacement 0.002099 0.001200 NO Predicted change in Energy=-1.405624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.910088 -1.934736 -1.438454 2 6 0 1.211690 -1.794725 -0.401703 3 1 0 0.660426 -2.503454 0.211314 4 1 0 2.277069 -2.002972 -0.311931 5 6 0 0.930188 -0.377531 0.064221 6 6 0 -0.548036 0.020141 -0.170567 7 1 0 -0.740733 -0.036704 -1.244730 8 6 0 -0.938056 1.395266 0.352398 9 1 0 -0.157989 2.106072 0.082761 10 1 0 -0.964926 1.358082 1.443035 11 6 0 -2.284646 1.857514 -0.187072 12 1 0 -3.075834 1.155824 0.077276 13 1 0 -2.259244 1.950148 -1.274083 14 1 0 -2.552357 2.830497 0.223038 15 6 0 1.395616 -0.151223 1.486355 16 1 0 0.762654 -0.737376 2.151611 17 1 0 1.336410 0.894570 1.772179 18 1 0 2.426118 -0.484144 1.603195 19 8 0 1.721027 0.434049 -0.891136 20 8 0 2.065435 1.611617 -0.468286 21 8 0 -1.418353 -0.898154 0.489286 22 8 0 -1.712145 -1.994639 -0.372686 23 1 0 -2.636372 -1.821578 -0.579490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088770 0.000000 3 H 1.762812 1.087189 0.000000 4 H 1.772667 1.089247 1.771384 0.000000 5 C 2.164099 1.518146 2.148012 2.144210 0.000000 6 C 2.748674 2.538463 2.823959 3.477670 1.548682 7 H 2.522948 2.759219 3.188757 3.720680 2.149767 8 C 4.208528 3.919965 4.216049 4.725081 2.591562 9 H 4.447810 4.162565 4.683381 4.792654 2.711597 10 H 4.760390 4.252166 4.366964 4.988700 2.916323 11 C 5.114043 5.060561 5.277329 5.977305 3.923484 12 H 5.266552 5.226665 5.231436 6.227603 4.289471 13 H 5.016374 5.180010 5.528603 6.093523 4.169128 14 H 6.120174 5.995918 6.226809 6.853610 4.737593 15 C 3.459937 2.509919 2.774748 2.727593 1.513374 16 H 3.787344 2.799827 2.625687 3.156616 2.124794 17 H 4.300568 3.460293 3.799976 3.691084 2.168035 18 H 3.695159 2.685531 3.022022 2.448829 2.148863 19 O 2.562874 2.338033 3.311977 2.565878 1.482159 20 O 3.853917 3.512333 4.401104 3.624154 2.351396 21 O 3.195673 2.918018 2.641132 3.939380 2.442821 22 O 2.831176 2.930805 2.495805 3.989686 3.128554 23 H 3.650754 3.852261 3.458209 4.924063 3.901280 6 7 8 9 10 6 C 0.000000 7 H 1.092790 0.000000 8 C 1.522031 2.154134 0.000000 9 H 2.137153 2.587144 1.089245 0.000000 10 H 2.137194 3.036408 1.091601 1.749566 0.000000 11 C 2.528245 2.662774 1.522499 2.158068 2.156001 12 H 2.782259 2.936413 2.168667 3.068684 2.522328 13 H 2.805514 2.500863 2.167688 2.506114 3.067332 14 H 3.474238 3.695560 2.163929 2.505487 2.485223 15 C 2.559793 3.469284 3.020516 3.078822 2.802149 16 H 2.772048 3.779716 3.267682 3.634958 2.806699 17 H 2.844297 3.779357 2.727576 2.560293 2.370512 18 H 3.499447 4.282503 4.051462 3.962140 3.862465 19 O 2.416441 2.531186 3.088858 2.697191 3.676484 20 O 3.074356 3.345805 3.121104 2.343449 3.591729 21 O 1.426928 2.051360 2.347169 3.283162 2.491151 22 O 2.335667 2.353213 3.551960 4.408930 3.885347 23 H 2.814302 2.687334 3.755100 4.691204 4.122448 11 12 13 14 15 11 C 0.000000 12 H 1.090058 0.000000 13 H 1.091246 1.767467 0.000000 14 H 1.089292 1.760626 1.761334 0.000000 15 C 4.514389 4.867006 5.039224 5.106184 0.000000 16 H 4.635615 4.756161 5.300003 5.238169 1.089395 17 H 4.228235 4.733798 4.829356 4.611959 1.085764 18 H 5.556952 5.940488 6.013079 6.138151 1.089230 19 O 4.308987 4.946580 4.276419 5.024556 2.470000 20 O 4.366091 5.190186 4.412115 4.825723 2.716042 21 O 2.966754 2.671296 3.453895 3.906365 3.077414 22 O 3.898883 3.462301 4.083280 4.933840 4.063545 23 H 3.716640 3.080485 3.853648 4.721536 4.828533 16 17 18 19 20 16 H 0.000000 17 H 1.770992 0.000000 18 H 1.769746 1.765466 0.000000 19 O 3.398386 2.730066 2.749895 0.000000 20 O 3.752182 2.462787 2.968727 1.297724 0.000000 21 O 2.746992 3.528227 4.023948 3.679135 4.399168 22 O 3.751988 4.716107 4.828139 4.237214 5.223441 23 H 4.493082 5.356380 5.672888 4.916493 5.822902 21 22 23 21 O 0.000000 22 O 1.425339 0.000000 23 H 1.865091 0.962764 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 -0.922006 1.934814 -1.422394 2 6 0 -1.221174 1.788379 -0.385825 3 1 0 -0.671441 2.496035 0.229803 4 1 0 -2.287158 1.992163 -0.293050 5 6 0 -0.933508 0.369893 0.072335 6 6 0 0.545760 -0.021022 -0.167174 7 1 0 0.736267 0.042029 -1.241382 8 6 0 0.941891 -1.397325 0.348044 9 1 0 0.163997 -2.109669 0.076197 10 1 0 0.970627 -1.365609 1.438805 11 6 0 2.289207 -1.851752 -0.196233 12 1 0 3.078247 -1.148455 0.070258 13 1 0 2.262153 -1.938931 -1.283655 14 1 0 2.561315 -2.825804 0.208409 15 6 0 -1.395469 0.134581 1.494138 16 1 0 -0.763484 0.719703 2.161228 17 1 0 -1.331819 -0.912428 1.774504 18 1 0 -2.426994 0.463029 1.614555 19 8 0 -1.723058 -0.439763 -0.885718 20 8 0 -2.062274 -1.620760 -0.468267 21 8 0 1.413844 0.897154 0.495780 22 8 0 1.701941 1.999121 -0.361109 23 1 0 2.626428 1.830589 -0.570477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5206147 1.1424085 0.7986240 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 613.8954034426 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 = 613.8793849824 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000226 0.000045 -0.000937 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.180287443 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000013330 -0.000005144 0.000036473 2 6 0.000040804 -0.000061929 -0.000029129 3 1 0.000033442 0.000018469 -0.000031349 4 1 -0.000040945 0.000001136 -0.000010445 5 6 -0.000005836 0.000069945 -0.000122701 6 6 0.000009460 0.000035497 0.000023931 7 1 -0.000002130 -0.000001634 0.000054471 8 6 -0.000000723 -0.000008980 -0.000020570 9 1 -0.000038190 -0.000033637 0.000016146 10 1 0.000011136 -0.000002892 -0.000027765 11 6 -0.000042148 0.000027275 0.000006293 12 1 0.000033332 0.000030031 -0.000015289 13 1 -0.000003026 -0.000006925 0.000045189 14 1 0.000001867 -0.000028129 -0.000019280 15 6 0.000048533 0.000034196 0.000003786 16 1 0.000024462 0.000030927 -0.000030894 17 1 -0.000003425 0.000000937 -0.000014945 18 1 -0.000039716 0.000000337 -0.000003691 19 8 0.000006960 -0.000021004 0.000150228 20 8 -0.000013359 -0.000078710 0.000000685 21 8 0.000015739 0.000047514 0.000022730 22 8 -0.000197012 -0.000028890 -0.000071138 23 1 0.000147447 -0.000018393 0.000037264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197012 RMS 0.000047826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155973 RMS 0.000034480 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= -9.99D-07 DEPred=-1.41D-06 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 6.1374D-01 4.0539D-02 Trust test= 7.11D-01 RLast= 1.35D-02 DXMaxT set to 3.65D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00251 0.00296 0.00330 0.00397 0.00412 Eigenvalues --- 0.00536 0.00720 0.01363 0.03537 0.03866 Eigenvalues --- 0.04166 0.04817 0.05106 0.05483 0.05531 Eigenvalues --- 0.05559 0.05621 0.05754 0.05921 0.07129 Eigenvalues --- 0.07759 0.08319 0.08564 0.12104 0.15063 Eigenvalues --- 0.15849 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16023 0.16040 0.16154 0.16627 Eigenvalues --- 0.17886 0.19759 0.22091 0.23414 0.25746 Eigenvalues --- 0.26332 0.28023 0.29261 0.30055 0.30935 Eigenvalues --- 0.31137 0.32802 0.34001 0.34046 0.34150 Eigenvalues --- 0.34182 0.34225 0.34246 0.34252 0.34339 Eigenvalues --- 0.34440 0.34718 0.35090 0.35756 0.38534 Eigenvalues --- 0.41942 0.54289 0.56361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.51317608D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77288 0.17731 0.05159 0.00361 -0.00539 Iteration 1 RMS(Cart)= 0.00095057 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 -0.00004 -0.00001 -0.00007 -0.00008 2.05740 R2 2.05449 -0.00005 -0.00001 -0.00008 -0.00009 2.05440 R3 2.05838 -0.00004 -0.00001 -0.00008 -0.00009 2.05829 R4 2.86888 0.00006 0.00007 0.00007 0.00014 2.86902 R5 2.92658 0.00006 -0.00008 0.00028 0.00020 2.92679 R6 2.85986 -0.00002 0.00000 -0.00003 -0.00003 2.85984 R7 2.80088 -0.00016 0.00014 -0.00071 -0.00057 2.80030 R8 2.06507 -0.00005 0.00001 -0.00014 -0.00013 2.06495 R9 2.87622 -0.00002 0.00004 -0.00011 -0.00007 2.87615 R10 2.69650 0.00001 -0.00001 0.00000 0.00000 2.69650 R11 2.05837 -0.00005 -0.00001 -0.00008 -0.00009 2.05828 R12 2.06283 -0.00003 0.00002 -0.00010 -0.00008 2.06275 R13 2.87711 0.00001 0.00004 -0.00002 0.00001 2.87712 R14 2.05991 -0.00005 -0.00001 -0.00010 -0.00010 2.05981 R15 2.06216 -0.00004 -0.00001 -0.00009 -0.00010 2.06206 R16 2.05846 -0.00003 -0.00002 -0.00005 -0.00007 2.05840 R17 2.05866 -0.00005 0.00000 -0.00011 -0.00011 2.05855 R18 2.05180 0.00000 0.00001 -0.00003 -0.00002 2.05178 R19 2.05835 -0.00004 -0.00002 -0.00006 -0.00008 2.05827 R20 2.45234 -0.00007 -0.00020 0.00023 0.00002 2.45237 R21 2.69350 0.00007 0.00004 -0.00004 0.00000 2.69350 R22 1.81936 -0.00015 -0.00004 -0.00017 -0.00021 1.81915 A1 1.88875 -0.00001 -0.00003 0.00001 -0.00002 1.88873 A2 1.90163 -0.00001 -0.00002 -0.00005 -0.00007 1.90157 A3 1.94005 0.00001 0.00004 0.00000 0.00004 1.94009 A4 1.90164 -0.00001 -0.00003 -0.00002 -0.00005 1.90159 A5 1.91928 0.00002 0.00006 0.00000 0.00007 1.91935 A6 1.91191 0.00000 -0.00003 0.00005 0.00003 1.91194 A7 1.94998 0.00001 0.00021 -0.00008 0.00013 1.95011 A8 1.95085 0.00004 0.00008 0.00006 0.00013 1.95098 A9 1.78687 -0.00002 0.00003 -0.00005 -0.00002 1.78685 A10 1.97972 -0.00004 -0.00003 -0.00008 -0.00011 1.97961 A11 1.84520 0.00007 -0.00017 0.00058 0.00041 1.84561 A12 1.93878 -0.00006 -0.00013 -0.00040 -0.00053 1.93825 A13 1.87966 0.00000 0.00008 -0.00009 -0.00002 1.87965 A14 2.00920 0.00002 -0.00012 0.00026 0.00014 2.00935 A15 1.92497 0.00003 0.00016 -0.00014 0.00003 1.92500 A16 1.91724 0.00000 -0.00004 -0.00003 -0.00007 1.91716 A17 1.88969 -0.00001 0.00007 -0.00024 -0.00017 1.88952 A18 1.84030 -0.00004 -0.00014 0.00021 0.00007 1.84036 A19 1.89759 -0.00001 0.00002 -0.00006 -0.00004 1.89755 A20 1.89529 -0.00001 -0.00006 0.00003 -0.00003 1.89526 A21 1.95973 0.00003 0.00005 0.00007 0.00011 1.95984 A22 1.86208 0.00000 -0.00005 0.00003 -0.00002 1.86206 A23 1.92577 -0.00001 0.00000 -0.00001 -0.00001 1.92576 A24 1.92047 0.00000 0.00003 -0.00006 -0.00002 1.92045 A25 1.93970 0.00000 0.00001 -0.00004 -0.00002 1.93968 A26 1.93707 0.00000 -0.00001 -0.00001 -0.00002 1.93705 A27 1.93388 0.00002 0.00003 0.00007 0.00010 1.93398 A28 1.88926 0.00000 -0.00003 0.00000 -0.00003 1.88923 A29 1.88105 0.00000 0.00000 -0.00001 -0.00001 1.88104 A30 1.88066 -0.00001 0.00000 -0.00002 -0.00002 1.88064 A31 1.89094 0.00000 -0.00003 0.00004 0.00000 1.89094 A32 1.95480 -0.00002 0.00010 -0.00024 -0.00014 1.95466 A33 1.92416 0.00000 0.00003 -0.00001 0.00002 1.92418 A34 1.90266 0.00001 -0.00005 0.00010 0.00005 1.90271 A35 1.89625 0.00000 -0.00001 0.00001 0.00000 1.89625 A36 1.89415 0.00001 -0.00003 0.00011 0.00008 1.89423 A37 2.01357 -0.00005 -0.00001 -0.00013 -0.00014 2.01343 A38 1.91892 0.00006 0.00008 0.00008 0.00015 1.91907 A39 1.76144 -0.00002 0.00000 -0.00002 -0.00002 1.76142 D1 0.94230 0.00003 -0.00020 0.00018 -0.00002 0.94228 D2 -3.10123 0.00002 0.00000 0.00005 0.00005 -3.10118 D3 -1.02490 -0.00004 -0.00010 -0.00042 -0.00053 -1.02542 D4 -1.14893 0.00002 -0.00023 0.00016 -0.00006 -1.14900 D5 1.09072 0.00002 -0.00003 0.00003 0.00001 1.09072 D6 -3.11613 -0.00005 -0.00013 -0.00044 -0.00057 -3.11670 D7 3.04479 0.00002 -0.00021 0.00015 -0.00006 3.04473 D8 -0.99874 0.00002 -0.00001 0.00002 0.00000 -0.99874 D9 1.07759 -0.00005 -0.00012 -0.00045 -0.00057 1.07703 D10 -1.06336 0.00000 0.00011 0.00036 0.00047 -1.06289 D11 3.07474 0.00000 0.00018 0.00030 0.00048 3.07521 D12 0.99543 0.00002 0.00033 -0.00005 0.00027 0.99570 D13 2.99562 -0.00003 -0.00015 0.00042 0.00027 2.99589 D14 0.85053 -0.00004 -0.00008 0.00036 0.00028 0.85081 D15 -1.22878 -0.00002 0.00007 0.00001 0.00007 -1.22870 D16 0.86707 0.00002 0.00015 0.00057 0.00072 0.86778 D17 -1.27802 0.00001 0.00022 0.00050 0.00072 -1.27729 D18 2.92586 0.00003 0.00037 0.00015 0.00052 2.92638 D19 -1.19456 -0.00003 0.00029 -0.00152 -0.00123 -1.19579 D20 2.98940 -0.00002 0.00032 -0.00152 -0.00120 2.98820 D21 0.87840 -0.00002 0.00028 -0.00149 -0.00121 0.87718 D22 1.02919 0.00000 0.00062 -0.00166 -0.00103 1.02816 D23 -1.07003 0.00000 0.00065 -0.00166 -0.00101 -1.07104 D24 3.10215 0.00000 0.00061 -0.00163 -0.00102 3.10113 D25 3.10473 0.00001 0.00029 -0.00125 -0.00096 3.10377 D26 1.00551 0.00002 0.00032 -0.00125 -0.00093 1.00458 D27 -1.10550 0.00001 0.00028 -0.00122 -0.00094 -1.10644 D28 -2.72202 0.00002 0.00150 -0.00120 0.00030 -2.72172 D29 1.51744 -0.00001 0.00132 -0.00131 0.00001 1.51745 D30 -0.63720 0.00003 0.00154 -0.00135 0.00019 -0.63701 D31 0.77146 -0.00001 -0.00018 0.00075 0.00057 0.77203 D32 -1.24821 0.00000 -0.00011 0.00073 0.00063 -1.24758 D33 2.90738 0.00000 -0.00014 0.00074 0.00060 2.90798 D34 -1.35344 -0.00001 -0.00017 0.00071 0.00054 -1.35290 D35 2.91008 -0.00001 -0.00009 0.00069 0.00060 2.91068 D36 0.78247 -0.00001 -0.00012 0.00070 0.00057 0.78305 D37 2.89719 0.00002 -0.00015 0.00090 0.00074 2.89793 D38 0.87753 0.00002 -0.00008 0.00088 0.00080 0.87833 D39 -1.25008 0.00002 -0.00011 0.00088 0.00077 -1.24931 D40 -1.53969 -0.00003 -0.00020 -0.00128 -0.00148 -1.54117 D41 0.51292 -0.00001 0.00003 -0.00161 -0.00158 0.51133 D42 2.56415 -0.00004 -0.00006 -0.00166 -0.00172 2.56244 D43 1.02365 -0.00001 -0.00014 0.00028 0.00014 1.02380 D44 -1.07981 0.00000 -0.00010 0.00031 0.00021 -1.07960 D45 3.11462 0.00000 -0.00010 0.00029 0.00018 3.11481 D46 -3.13966 0.00000 -0.00008 0.00024 0.00016 -3.13950 D47 1.04006 0.00001 -0.00004 0.00027 0.00023 1.04029 D48 -1.04869 0.00000 -0.00005 0.00025 0.00020 -1.04849 D49 -1.08954 0.00000 -0.00012 0.00023 0.00012 -1.08942 D50 3.09018 0.00000 -0.00008 0.00027 0.00019 3.09036 D51 1.00143 0.00000 -0.00009 0.00024 0.00016 1.00159 D52 -1.90856 0.00001 0.00009 0.00181 0.00190 -1.90666 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004779 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-3.146362D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.910728 -1.934765 -1.438603 2 6 0 1.212241 -1.794779 -0.401867 3 1 0 0.661173 -2.503705 0.211012 4 1 0 2.277611 -2.002841 -0.312134 5 6 0 0.930441 -0.377619 0.064226 6 6 0 -0.547911 0.020013 -0.170541 7 1 0 -0.740696 -0.037160 -1.244602 8 6 0 -0.938063 1.395240 0.351953 9 1 0 -0.158389 2.106097 0.081516 10 1 0 -0.964237 1.358576 1.442582 11 6 0 -2.285116 1.856923 -0.186861 12 1 0 -3.075931 1.155256 0.078433 13 1 0 -2.260479 1.948856 -1.273896 14 1 0 -2.552797 2.830078 0.222768 15 6 0 1.395763 -0.151175 1.486357 16 1 0 0.762160 -0.736458 2.151674 17 1 0 1.337362 0.894806 1.771622 18 1 0 2.425902 -0.484953 1.603564 19 8 0 1.721611 0.433986 -0.890364 20 8 0 2.065998 1.611325 -0.466819 21 8 0 -1.418195 -0.898206 0.489456 22 8 0 -1.713717 -1.993903 -0.372929 23 1 0 -2.637428 -1.819049 -0.580016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088727 0.000000 3 H 1.762725 1.087140 0.000000 4 H 1.772551 1.089199 1.771275 0.000000 5 C 2.164159 1.518221 2.148090 2.144262 0.000000 6 C 2.748957 2.538723 2.824291 3.477867 1.548790 7 H 2.523042 2.759237 3.188713 3.720696 2.149800 8 C 4.208688 3.920239 4.216538 4.725307 2.591742 9 H 4.447734 4.162826 4.683879 4.792956 2.711955 10 H 4.760547 4.252375 4.367600 4.988760 2.916169 11 C 5.114407 5.060895 5.277688 5.977620 3.923777 12 H 5.267170 5.227027 5.231780 6.227883 4.289630 13 H 5.016592 5.180253 5.528680 6.093862 4.169536 14 H 6.120447 5.996247 6.227277 6.853908 4.737869 15 C 3.460035 2.510081 2.774982 2.727800 1.513361 16 H 3.787889 2.800570 2.626695 3.157636 2.124741 17 H 4.300468 3.460286 3.800344 3.690862 2.167914 18 H 3.694927 2.685213 3.021395 2.448647 2.148834 19 O 2.563021 2.337837 3.311734 2.565465 1.481856 20 O 3.854058 3.512074 4.400734 3.623658 2.351042 21 O 3.196208 2.918474 2.641766 3.939764 2.442933 22 O 2.833173 2.932868 2.498197 3.991801 3.129704 23 H 3.652393 3.853866 3.460527 4.925764 3.901597 6 7 8 9 10 6 C 0.000000 7 H 1.092723 0.000000 8 C 1.521995 2.153999 0.000000 9 H 2.137055 2.586739 1.089195 0.000000 10 H 2.137111 3.036281 1.091559 1.749480 0.000000 11 C 2.528316 2.663005 1.522505 2.158027 2.155958 12 H 2.782383 2.936937 2.168613 3.068576 2.522200 13 H 2.805480 2.500971 2.167639 2.506122 3.067235 14 H 3.474295 3.695664 2.163980 2.505452 2.485314 15 C 2.559782 3.469236 3.020765 3.079651 2.801939 16 H 2.771501 3.779192 3.267093 3.634982 2.805785 17 H 2.844558 3.779483 2.728269 2.561436 2.370803 18 H 3.499428 4.282512 4.051903 3.963424 3.862325 19 O 2.416661 2.531881 3.088889 2.697204 3.675770 20 O 3.074504 3.346637 3.121133 2.343794 3.590546 21 O 1.426926 2.051185 2.347196 3.283194 2.491504 22 O 2.335792 2.352749 3.551532 4.408578 3.885474 23 H 2.813522 2.685963 3.753407 4.689353 4.121622 11 12 13 14 15 11 C 0.000000 12 H 1.090003 0.000000 13 H 1.091194 1.767359 0.000000 14 H 1.089256 1.760548 1.761250 0.000000 15 C 4.514530 4.866730 5.039567 5.106433 0.000000 16 H 4.634681 4.754772 5.299226 5.237347 1.089337 17 H 4.228908 4.734119 4.830182 4.612761 1.085754 18 H 5.557309 5.940242 6.013765 6.138686 1.089188 19 O 4.309702 4.947243 4.277730 5.025026 2.469291 20 O 4.367023 5.190832 4.414036 4.826402 2.714870 21 O 2.966427 2.670905 3.453204 3.906219 3.077374 22 O 3.897432 3.460716 4.081181 4.932514 4.064659 23 H 3.713686 3.077715 3.849762 4.718686 4.828906 16 17 18 19 20 16 H 0.000000 17 H 1.770966 0.000000 18 H 1.769666 1.765474 0.000000 19 O 3.397718 2.728767 2.749573 0.000000 20 O 3.750812 2.460676 2.968231 1.297736 0.000000 21 O 2.746467 3.528730 4.023568 3.679269 4.399069 22 O 3.752966 4.717289 4.829068 4.238380 5.224244 23 H 4.493477 5.356694 5.673195 4.916677 5.822585 21 22 23 21 O 0.000000 22 O 1.425339 0.000000 23 H 1.865007 0.962654 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 -0.922021 1.935325 -1.422413 2 6 0 -1.221346 1.788701 -0.385961 3 1 0 -0.671831 2.496310 0.229828 4 1 0 -2.287308 1.992444 -0.293404 5 6 0 -0.933705 0.370086 0.072069 6 6 0 0.545681 -0.020961 -0.167199 7 1 0 0.736516 0.042661 -1.241246 8 6 0 0.941615 -1.397556 0.347282 9 1 0 0.164059 -2.109754 0.074285 10 1 0 0.969427 -1.366643 1.438048 11 6 0 2.289439 -1.851495 -0.196162 12 1 0 3.078161 -1.148419 0.071624 13 1 0 2.263368 -1.937689 -1.283634 14 1 0 2.561276 -2.825861 0.207809 15 6 0 -1.395902 0.134351 1.493710 16 1 0 -0.763324 0.718336 2.161140 17 1 0 -1.333284 -0.912928 1.773264 18 1 0 -2.427040 0.463787 1.614358 19 8 0 -1.723506 -0.439232 -0.885592 20 8 0 -2.062977 -1.620055 -0.467818 21 8 0 1.413735 0.896833 0.496317 22 8 0 1.703922 1.998192 -0.360649 23 1 0 2.627917 1.827775 -0.570153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5212351 1.1419626 0.7984851 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 613.8895649942 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 = 613.8735459287 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000046 0.000114 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.180287779 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000001621 -0.000000120 0.000005399 2 6 -0.000015245 -0.000019793 -0.000006800 3 1 0.000008125 -0.000001194 -0.000005975 4 1 -0.000013396 0.000002968 -0.000002359 5 6 -0.000013044 0.000032610 -0.000040891 6 6 0.000024242 0.000012813 -0.000005727 7 1 0.000002686 0.000002075 0.000008695 8 6 0.000010438 -0.000000775 -0.000006622 9 1 -0.000014255 -0.000007299 0.000010436 10 1 0.000009598 0.000000977 0.000001254 11 6 -0.000012654 0.000006077 0.000004204 12 1 0.000005653 0.000007356 -0.000003417 13 1 -0.000001851 -0.000001780 0.000008090 14 1 0.000006132 -0.000010484 -0.000004657 15 6 -0.000003992 -0.000002040 0.000026646 16 1 0.000008326 0.000007326 0.000003162 17 1 -0.000008577 -0.000006179 -0.000004763 18 1 -0.000012373 -0.000000751 -0.000001467 19 8 0.000022010 0.000054551 0.000047468 20 8 -0.000003441 -0.000056028 -0.000045296 21 8 0.000018614 0.000020155 0.000041209 22 8 -0.000051910 -0.000032198 -0.000041533 23 1 0.000036533 -0.000008268 0.000012942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056028 RMS 0.000019960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065426 RMS 0.000014220 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= -3.36D-07 DEPred=-3.15D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.47D-03 DXMaxT set to 3.65D-01 ITU= 0 1 1 1 -1 1 1 0 Eigenvalues --- 0.00232 0.00296 0.00330 0.00395 0.00437 Eigenvalues --- 0.00561 0.00722 0.01296 0.03535 0.03882 Eigenvalues --- 0.04378 0.04820 0.05212 0.05482 0.05533 Eigenvalues --- 0.05563 0.05617 0.05753 0.05928 0.07217 Eigenvalues --- 0.07751 0.08361 0.08665 0.12123 0.14913 Eigenvalues --- 0.15659 0.15997 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16038 0.16084 0.16148 0.16639 Eigenvalues --- 0.17192 0.19883 0.22212 0.23160 0.25893 Eigenvalues --- 0.27118 0.28953 0.29318 0.30295 0.30708 Eigenvalues --- 0.31433 0.33785 0.33985 0.34042 0.34154 Eigenvalues --- 0.34159 0.34208 0.34237 0.34261 0.34334 Eigenvalues --- 0.34440 0.34744 0.35356 0.35687 0.38764 Eigenvalues --- 0.42163 0.52245 0.57145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.43746751D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98987 0.00916 -0.00311 0.00643 -0.00235 Iteration 1 RMS(Cart)= 0.00072669 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R2 2.05440 -0.00001 0.00000 -0.00004 -0.00003 2.05436 R3 2.05829 -0.00001 0.00000 -0.00005 -0.00005 2.05824 R4 2.86902 0.00001 0.00000 0.00009 0.00009 2.86911 R5 2.92679 -0.00004 0.00000 -0.00010 -0.00010 2.92669 R6 2.85984 0.00002 0.00000 0.00007 0.00007 2.85991 R7 2.80030 0.00001 0.00001 -0.00018 -0.00016 2.80014 R8 2.06495 -0.00001 0.00000 -0.00005 -0.00005 2.06490 R9 2.87615 -0.00001 0.00001 -0.00005 -0.00005 2.87611 R10 2.69650 0.00001 0.00000 0.00004 0.00004 2.69654 R11 2.05828 -0.00002 0.00000 -0.00005 -0.00005 2.05823 R12 2.06275 0.00000 0.00000 -0.00001 -0.00001 2.06274 R13 2.87712 0.00000 0.00000 0.00002 0.00002 2.87714 R14 2.05981 -0.00001 0.00000 -0.00005 -0.00005 2.05976 R15 2.06206 -0.00001 0.00000 -0.00004 -0.00004 2.06202 R16 2.05840 -0.00001 0.00000 -0.00005 -0.00005 2.05835 R17 2.05855 -0.00001 0.00000 -0.00004 -0.00004 2.05851 R18 2.05178 -0.00001 0.00000 -0.00002 -0.00001 2.05176 R19 2.05827 -0.00001 0.00000 -0.00005 -0.00005 2.05822 R20 2.45237 -0.00007 0.00000 -0.00006 -0.00006 2.45231 R21 2.69350 0.00005 0.00001 0.00011 0.00012 2.69362 R22 1.81915 -0.00004 0.00000 -0.00011 -0.00011 1.81905 A1 1.88873 0.00000 0.00000 -0.00001 -0.00001 1.88872 A2 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90154 A3 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A4 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A5 1.91935 0.00001 0.00000 0.00008 0.00008 1.91943 A6 1.91194 0.00000 0.00000 -0.00002 -0.00002 1.91192 A7 1.95011 -0.00001 -0.00001 -0.00014 -0.00014 1.94997 A8 1.95098 0.00002 0.00000 0.00009 0.00010 1.95108 A9 1.78685 -0.00001 0.00000 0.00002 0.00001 1.78686 A10 1.97961 -0.00002 0.00000 -0.00022 -0.00022 1.97939 A11 1.84561 0.00002 0.00000 0.00027 0.00027 1.84588 A12 1.93825 0.00000 0.00000 0.00002 0.00002 1.93826 A13 1.87965 0.00000 0.00000 0.00005 0.00005 1.87970 A14 2.00935 0.00001 0.00001 0.00001 0.00001 2.00936 A15 1.92500 -0.00002 -0.00001 -0.00021 -0.00022 1.92478 A16 1.91716 0.00000 0.00001 0.00006 0.00007 1.91723 A17 1.88952 0.00001 0.00000 0.00002 0.00002 1.88954 A18 1.84036 0.00001 0.00000 0.00007 0.00006 1.84043 A19 1.89755 0.00001 0.00000 0.00000 0.00000 1.89756 A20 1.89526 0.00000 0.00000 -0.00001 -0.00001 1.89525 A21 1.95984 0.00000 0.00000 0.00003 0.00003 1.95988 A22 1.86206 0.00000 0.00000 -0.00006 -0.00006 1.86200 A23 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A24 1.92045 0.00000 0.00000 0.00003 0.00004 1.92048 A25 1.93968 0.00000 0.00000 0.00001 0.00002 1.93969 A26 1.93705 0.00000 0.00000 0.00000 0.00000 1.93705 A27 1.93398 0.00000 0.00000 0.00001 0.00001 1.93399 A28 1.88923 0.00000 0.00000 -0.00003 -0.00003 1.88920 A29 1.88104 0.00000 0.00000 0.00001 0.00001 1.88105 A30 1.88064 0.00000 0.00000 -0.00001 -0.00001 1.88063 A31 1.89094 0.00001 0.00000 0.00007 0.00008 1.89101 A32 1.95466 -0.00001 0.00000 -0.00012 -0.00011 1.95455 A33 1.92418 0.00000 0.00000 0.00003 0.00003 1.92421 A34 1.90271 0.00000 0.00000 -0.00004 -0.00004 1.90267 A35 1.89625 -0.00001 0.00000 -0.00002 -0.00002 1.89622 A36 1.89423 0.00001 0.00000 0.00007 0.00007 1.89430 A37 2.01343 0.00007 0.00000 0.00018 0.00017 2.01361 A38 1.91907 0.00001 -0.00001 0.00005 0.00003 1.91911 A39 1.76142 0.00000 -0.00001 -0.00001 -0.00003 1.76139 D1 0.94228 0.00001 0.00000 -0.00005 -0.00005 0.94224 D2 -3.10118 -0.00001 0.00000 -0.00039 -0.00038 -3.10157 D3 -1.02542 0.00000 0.00000 -0.00031 -0.00031 -1.02573 D4 -1.14900 0.00001 0.00000 -0.00009 -0.00009 -1.14908 D5 1.09072 -0.00001 0.00000 -0.00043 -0.00043 1.09030 D6 -3.11670 0.00000 0.00000 -0.00036 -0.00035 -3.11705 D7 3.04473 0.00001 0.00000 -0.00009 -0.00009 3.04464 D8 -0.99874 -0.00001 0.00000 -0.00043 -0.00042 -0.99916 D9 1.07703 0.00000 0.00000 -0.00035 -0.00035 1.07667 D10 -1.06289 0.00000 -0.00005 -0.00077 -0.00082 -1.06371 D11 3.07521 0.00000 -0.00006 -0.00089 -0.00096 3.07426 D12 0.99570 0.00000 -0.00006 -0.00083 -0.00088 0.99482 D13 2.99589 0.00000 -0.00005 -0.00059 -0.00064 2.99525 D14 0.85081 0.00000 -0.00007 -0.00072 -0.00078 0.85003 D15 -1.22870 0.00000 -0.00006 -0.00065 -0.00071 -1.22941 D16 0.86778 -0.00001 -0.00005 -0.00067 -0.00072 0.86706 D17 -1.27729 -0.00001 -0.00007 -0.00079 -0.00086 -1.27815 D18 2.92638 -0.00001 -0.00006 -0.00073 -0.00079 2.92559 D19 -1.19579 0.00000 0.00001 -0.00013 -0.00011 -1.19590 D20 2.98820 0.00001 0.00001 -0.00006 -0.00004 2.98816 D21 0.87718 0.00001 0.00001 -0.00009 -0.00008 0.87710 D22 1.02816 -0.00001 0.00001 -0.00042 -0.00041 1.02775 D23 -1.07104 -0.00001 0.00001 -0.00035 -0.00034 -1.07138 D24 3.10113 -0.00001 0.00001 -0.00039 -0.00038 3.10075 D25 3.10377 0.00001 0.00002 -0.00021 -0.00019 3.10358 D26 1.00458 0.00001 0.00002 -0.00014 -0.00013 1.00445 D27 -1.10644 0.00001 0.00002 -0.00018 -0.00016 -1.10661 D28 -2.72172 -0.00001 0.00016 -0.00124 -0.00108 -2.72279 D29 1.51745 0.00000 0.00016 -0.00120 -0.00103 1.51642 D30 -0.63701 0.00001 0.00016 -0.00111 -0.00095 -0.63796 D31 0.77203 0.00001 0.00000 0.00059 0.00059 0.77262 D32 -1.24758 0.00001 0.00000 0.00067 0.00067 -1.24691 D33 2.90798 0.00001 0.00000 0.00061 0.00061 2.90858 D34 -1.35290 0.00000 -0.00001 0.00047 0.00046 -1.35245 D35 2.91068 0.00000 -0.00001 0.00055 0.00053 2.91121 D36 0.78305 0.00000 -0.00001 0.00049 0.00048 0.78352 D37 2.89793 -0.00001 -0.00001 0.00038 0.00037 2.89830 D38 0.87833 -0.00001 -0.00001 0.00046 0.00045 0.87877 D39 -1.24931 -0.00001 -0.00001 0.00040 0.00039 -1.24892 D40 -1.54117 0.00000 0.00006 -0.00063 -0.00057 -1.54174 D41 0.51133 0.00000 0.00005 -0.00067 -0.00061 0.51072 D42 2.56244 0.00000 0.00006 -0.00055 -0.00049 2.56195 D43 1.02380 0.00000 0.00000 0.00018 0.00018 1.02397 D44 -1.07960 0.00000 0.00000 0.00020 0.00020 -1.07940 D45 3.11481 0.00000 0.00000 0.00021 0.00021 3.11501 D46 -3.13950 0.00000 0.00000 0.00020 0.00020 -3.13930 D47 1.04029 0.00000 0.00000 0.00023 0.00022 1.04051 D48 -1.04849 0.00000 0.00000 0.00023 0.00023 -1.04826 D49 -1.08942 0.00000 0.00000 0.00015 0.00014 -1.08928 D50 3.09036 0.00000 0.00000 0.00017 0.00017 3.09053 D51 1.00159 0.00000 0.00000 0.00018 0.00017 1.00176 D52 -1.90666 -0.00001 0.00004 -0.00047 -0.00043 -1.90709 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002996 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-6.439247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.910471 -1.935406 -1.438063 2 6 0 1.212070 -1.795049 -0.401418 3 1 0 0.660934 -2.503633 0.211764 4 1 0 2.277375 -2.003298 -0.311685 5 6 0 0.930643 -0.377574 0.064099 6 6 0 -0.547595 0.020142 -0.170896 7 1 0 -0.740166 -0.036661 -1.244989 8 6 0 -0.937918 1.395101 0.352103 9 1 0 -0.158488 2.106197 0.081701 10 1 0 -0.963737 1.358107 1.442722 11 6 0 -2.285220 1.856684 -0.186199 12 1 0 -3.075845 1.154891 0.079229 13 1 0 -2.260959 1.948770 -1.273210 14 1 0 -2.552893 2.829728 0.223635 15 6 0 1.395582 -0.150651 1.486318 16 1 0 0.761543 -0.735299 2.151747 17 1 0 1.337437 0.895503 1.770972 18 1 0 2.425519 -0.484783 1.604059 19 8 0 1.722268 0.433372 -0.890542 20 8 0 2.065983 1.611242 -0.468019 21 8 0 -1.417824 -0.898504 0.488622 22 8 0 -1.713673 -1.993606 -0.374514 23 1 0 -2.637477 -1.818725 -0.580905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088712 0.000000 3 H 1.762691 1.087122 0.000000 4 H 1.772502 1.089172 1.771219 0.000000 5 C 2.164194 1.518270 2.148179 2.144267 0.000000 6 C 2.748788 2.538598 2.824254 3.477727 1.548737 7 H 2.523314 2.759486 3.189226 3.720789 2.149775 8 C 4.208742 3.920114 4.216176 4.725234 2.591687 9 H 4.448248 4.163118 4.683898 4.793342 2.712127 10 H 4.760127 4.251751 4.366675 4.988166 2.915796 11 C 5.114641 5.060881 5.277363 5.977665 3.923816 12 H 5.267146 5.226795 5.231241 6.227675 4.289595 13 H 5.017167 5.180553 5.528698 6.094247 4.169723 14 H 6.120673 5.996182 6.226842 6.853918 4.737854 15 C 3.460157 2.510233 2.775017 2.728127 1.513397 16 H 3.788030 2.800838 2.626910 3.158174 2.124815 17 H 4.300494 3.460356 3.800383 3.691069 2.167861 18 H 3.695157 2.685367 3.021258 2.449063 2.148867 19 O 2.563182 2.337821 3.311723 2.565264 1.481770 20 O 3.854205 3.512324 4.400961 3.624090 2.351071 21 O 3.195033 2.917586 2.640894 3.938979 2.442721 22 O 2.832077 2.932597 2.498521 3.991555 3.129912 23 H 3.651886 3.853802 3.460772 4.925680 3.901849 6 7 8 9 10 6 C 0.000000 7 H 1.092696 0.000000 8 C 1.521970 2.154008 0.000000 9 H 2.137015 2.586561 1.089167 0.000000 10 H 2.137075 3.036306 1.091552 1.749412 0.000000 11 C 2.528332 2.663266 1.522515 2.158012 2.155987 12 H 2.782493 2.937473 2.168616 3.068544 2.522184 13 H 2.805409 2.501109 2.167632 2.506183 3.067239 14 H 3.474284 3.695812 2.163979 2.505357 2.485409 15 C 2.559583 3.469071 3.020102 3.079196 2.800828 16 H 2.771138 3.779026 3.265806 3.633957 2.803864 17 H 2.844373 3.779072 2.727642 2.560705 2.370054 18 H 3.499260 4.282458 4.051427 3.963312 3.861260 19 O 2.416801 2.531826 3.089608 2.698304 3.676123 20 O 3.074194 3.345704 3.121336 2.344236 3.590851 21 O 1.426946 2.051195 2.347248 3.283251 2.491746 22 O 2.335890 2.352675 3.551493 4.408528 3.885709 23 H 2.813742 2.686363 3.753355 4.689290 4.121739 11 12 13 14 15 11 C 0.000000 12 H 1.089979 0.000000 13 H 1.091175 1.767307 0.000000 14 H 1.089232 1.760515 1.761210 0.000000 15 C 4.513869 4.866004 5.039133 5.105632 0.000000 16 H 4.633264 4.753282 5.298120 5.235696 1.089319 17 H 4.228242 4.733533 4.829583 4.611957 1.085747 18 H 5.556847 5.939583 6.013646 6.138089 1.089163 19 O 4.310670 4.948023 4.278898 5.026024 2.469265 20 O 4.367222 5.190966 4.414146 4.826707 2.715352 21 O 2.966281 2.670780 3.452810 3.906189 3.077326 22 O 3.897033 3.460409 4.080381 4.932203 4.065298 23 H 3.713288 3.077390 3.849034 4.718321 4.829229 16 17 18 19 20 16 H 0.000000 17 H 1.770921 0.000000 18 H 1.769615 1.765494 0.000000 19 O 3.397692 2.728611 2.749656 0.000000 20 O 3.751132 2.460923 2.969191 1.297707 0.000000 21 O 2.746317 3.529072 4.023264 3.679153 4.398966 22 O 3.753934 4.717980 4.829515 4.238184 5.223933 23 H 4.493833 5.357080 5.673394 4.916828 5.822366 21 22 23 21 O 0.000000 22 O 1.425405 0.000000 23 H 1.865006 0.962598 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 -0.921700 1.936342 -1.420968 2 6 0 -1.221082 1.789028 -0.384646 3 1 0 -0.671483 2.496104 0.231648 4 1 0 -2.286979 1.992929 -0.291998 5 6 0 -0.933801 0.369959 0.072362 6 6 0 0.545466 -0.021095 -0.167294 7 1 0 0.736059 0.042487 -1.241359 8 6 0 0.941584 -1.397582 0.347259 9 1 0 0.164268 -2.109935 0.074098 10 1 0 0.969069 -1.366678 1.438028 11 6 0 2.289645 -1.851255 -0.195846 12 1 0 3.078183 -1.148136 0.072271 13 1 0 2.263922 -1.937265 -1.283322 14 1 0 2.561485 -2.825636 0.208024 15 6 0 -1.395576 0.133307 1.494026 16 1 0 -0.762543 0.716453 2.161728 17 1 0 -1.333206 -0.914227 1.772645 18 1 0 -2.426510 0.463057 1.615339 19 8 0 -1.724083 -0.438407 -0.885574 20 8 0 -2.062869 -1.619882 -0.469181 21 8 0 1.413478 0.896925 0.496007 22 8 0 1.703970 1.997959 -0.361382 23 1 0 2.628054 1.827576 -0.570267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5212740 1.1419091 0.7985216 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 613.8934535657 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 = 613.8774337932 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 -0.000025 0.000005 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -537.180287828 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000003542 0.000002415 -0.000002838 2 6 0.000000618 0.000010003 -0.000002210 3 1 -0.000002221 0.000001314 0.000003464 4 1 0.000006063 0.000000401 0.000000326 5 6 -0.000021781 0.000000211 0.000004005 6 6 0.000013419 0.000002015 -0.000007523 7 1 -0.000004270 0.000001964 -0.000004287 8 6 -0.000014715 -0.000000150 -0.000004762 9 1 0.000004086 0.000001920 -0.000001059 10 1 -0.000001335 0.000002325 0.000003968 11 6 0.000003303 -0.000001773 0.000005230 12 1 -0.000003656 -0.000002470 0.000001971 13 1 0.000000121 0.000000090 -0.000005174 14 1 0.000003488 0.000002876 0.000002790 15 6 0.000009746 -0.000005654 -0.000000997 16 1 -0.000000816 -0.000001990 0.000006009 17 1 0.000002887 -0.000001345 -0.000001073 18 1 0.000004759 -0.000002958 -0.000000050 19 8 0.000023386 0.000028249 -0.000003437 20 8 -0.000010124 -0.000036085 -0.000009596 21 8 -0.000009670 0.000004753 0.000023155 22 8 0.000015347 -0.000012171 -0.000009856 23 1 -0.000015092 0.000006059 0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036085 RMS 0.000009191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037486 RMS 0.000006375 Search for a local minimum. Step number 9 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 9 DE= -4.90D-08 DEPred=-6.44D-08 R= 7.61D-01 Trust test= 7.61D-01 RLast= 3.81D-03 DXMaxT set to 3.65D-01 ITU= 0 0 1 1 1 -1 1 1 0 Eigenvalues --- 0.00256 0.00293 0.00329 0.00386 0.00432 Eigenvalues --- 0.00557 0.00707 0.01229 0.03530 0.03883 Eigenvalues --- 0.04542 0.04817 0.05217 0.05481 0.05531 Eigenvalues --- 0.05566 0.05610 0.05753 0.05929 0.07411 Eigenvalues --- 0.07743 0.08396 0.08610 0.12121 0.15168 Eigenvalues --- 0.15435 0.15984 0.16000 0.16000 0.16004 Eigenvalues --- 0.16007 0.16040 0.16073 0.16213 0.16856 Eigenvalues --- 0.17783 0.19835 0.22210 0.22568 0.25940 Eigenvalues --- 0.26723 0.29214 0.29924 0.30229 0.31081 Eigenvalues --- 0.31797 0.33726 0.34017 0.34043 0.34150 Eigenvalues --- 0.34177 0.34234 0.34257 0.34273 0.34365 Eigenvalues --- 0.34596 0.34710 0.35301 0.36705 0.38192 Eigenvalues --- 0.41738 0.51705 0.58170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.88705 0.13681 -0.02257 -0.00471 0.00342 Iteration 1 RMS(Cart)= 0.00029481 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 0.00000 0.00000 0.00000 0.00000 2.05737 R2 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R3 2.05824 0.00001 0.00000 0.00001 0.00001 2.05824 R4 2.86911 -0.00001 -0.00001 -0.00002 -0.00003 2.86909 R5 2.92669 0.00001 0.00001 -0.00001 0.00000 2.92669 R6 2.85991 0.00001 -0.00001 0.00004 0.00003 2.85994 R7 2.80014 0.00001 0.00001 0.00000 0.00001 2.80015 R8 2.06490 0.00001 0.00000 0.00000 0.00000 2.06490 R9 2.87611 0.00000 0.00001 -0.00001 -0.00001 2.87610 R10 2.69654 0.00001 -0.00001 0.00004 0.00003 2.69657 R11 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R12 2.06274 0.00000 0.00000 0.00001 0.00001 2.06274 R13 2.87714 0.00000 0.00000 0.00000 -0.00001 2.87713 R14 2.05976 0.00001 0.00000 0.00000 0.00000 2.05977 R15 2.06202 0.00001 0.00000 0.00001 0.00001 2.06203 R16 2.05835 0.00000 0.00000 -0.00001 0.00000 2.05835 R17 2.05851 0.00001 0.00000 0.00001 0.00001 2.05852 R18 2.05176 0.00000 0.00000 0.00000 0.00000 2.05176 R19 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R20 2.45231 -0.00004 0.00000 -0.00006 -0.00006 2.45225 R21 2.69362 0.00001 -0.00001 0.00007 0.00006 2.69368 R22 1.81905 0.00001 0.00000 0.00000 0.00001 1.81905 A1 1.88872 0.00000 0.00000 0.00002 0.00002 1.88874 A2 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A3 1.94009 0.00000 0.00000 -0.00002 -0.00002 1.94008 A4 1.90156 0.00000 0.00000 0.00001 0.00001 1.90157 A5 1.91943 0.00000 -0.00001 0.00000 -0.00001 1.91942 A6 1.91192 0.00000 0.00000 -0.00002 -0.00002 1.91190 A7 1.94997 0.00000 0.00002 -0.00006 -0.00004 1.94993 A8 1.95108 -0.00001 -0.00001 -0.00003 -0.00004 1.95104 A9 1.78686 0.00000 0.00000 -0.00008 -0.00008 1.78678 A10 1.97939 0.00001 0.00003 0.00004 0.00007 1.97946 A11 1.84588 0.00000 -0.00002 0.00011 0.00009 1.84597 A12 1.93826 0.00000 -0.00002 0.00001 0.00000 1.93826 A13 1.87970 0.00000 -0.00001 0.00002 0.00001 1.87971 A14 2.00936 0.00002 0.00001 0.00008 0.00009 2.00945 A15 1.92478 -0.00001 0.00002 -0.00006 -0.00004 1.92474 A16 1.91723 -0.00001 -0.00001 -0.00003 -0.00004 1.91719 A17 1.88954 0.00000 -0.00001 0.00001 0.00000 1.88954 A18 1.84043 -0.00001 0.00000 -0.00001 -0.00002 1.84041 A19 1.89756 0.00000 0.00000 -0.00002 -0.00001 1.89754 A20 1.89525 0.00000 0.00000 0.00003 0.00003 1.89528 A21 1.95988 0.00000 0.00000 -0.00001 -0.00001 1.95987 A22 1.86200 0.00000 0.00001 -0.00001 -0.00001 1.86200 A23 1.92576 0.00000 0.00000 0.00000 0.00000 1.92575 A24 1.92048 0.00000 0.00000 0.00001 0.00000 1.92049 A25 1.93969 0.00000 0.00000 0.00002 0.00001 1.93971 A26 1.93705 0.00000 0.00000 0.00000 0.00000 1.93705 A27 1.93399 0.00000 0.00000 -0.00003 -0.00002 1.93397 A28 1.88920 0.00000 0.00000 -0.00001 -0.00001 1.88919 A29 1.88105 0.00000 0.00000 0.00002 0.00002 1.88107 A30 1.88063 0.00000 0.00000 0.00000 0.00000 1.88063 A31 1.89101 0.00001 -0.00001 0.00005 0.00004 1.89105 A32 1.95455 0.00000 0.00001 -0.00003 -0.00002 1.95453 A33 1.92421 0.00000 0.00000 0.00000 0.00000 1.92421 A34 1.90267 0.00000 0.00000 -0.00002 -0.00001 1.90266 A35 1.89622 0.00000 0.00000 -0.00002 -0.00002 1.89621 A36 1.89430 0.00000 -0.00001 0.00001 0.00000 1.89430 A37 2.01361 -0.00001 -0.00002 0.00000 -0.00002 2.01359 A38 1.91911 -0.00001 0.00000 -0.00005 -0.00005 1.91905 A39 1.76139 -0.00001 0.00000 -0.00007 -0.00007 1.76133 D1 0.94224 0.00000 0.00000 -0.00009 -0.00009 0.94215 D2 -3.10157 0.00000 0.00004 -0.00011 -0.00006 -3.10163 D3 -1.02573 0.00000 0.00002 -0.00015 -0.00013 -1.02586 D4 -1.14908 0.00000 0.00001 -0.00010 -0.00010 -1.14918 D5 1.09030 0.00000 0.00005 -0.00012 -0.00007 1.09023 D6 -3.11705 0.00000 0.00003 -0.00016 -0.00014 -3.11719 D7 3.04464 0.00000 0.00001 -0.00010 -0.00009 3.04455 D8 -0.99916 0.00000 0.00005 -0.00011 -0.00006 -0.99922 D9 1.07667 0.00000 0.00002 -0.00016 -0.00013 1.07654 D10 -1.06371 0.00000 0.00011 0.00021 0.00032 -1.06338 D11 3.07426 0.00000 0.00013 0.00019 0.00032 3.07457 D12 0.99482 0.00000 0.00011 0.00020 0.00031 0.99512 D13 2.99525 0.00000 0.00009 0.00027 0.00036 2.99560 D14 0.85003 0.00000 0.00010 0.00025 0.00035 0.85038 D15 -1.22941 0.00000 0.00008 0.00026 0.00034 -1.22908 D16 0.86706 0.00000 0.00011 0.00015 0.00026 0.86732 D17 -1.27815 0.00000 0.00012 0.00013 0.00025 -1.27790 D18 2.92559 0.00000 0.00010 0.00014 0.00024 2.92583 D19 -1.19590 0.00000 -0.00001 -0.00015 -0.00016 -1.19606 D20 2.98816 0.00000 -0.00002 -0.00014 -0.00016 2.98799 D21 0.87710 0.00000 -0.00002 -0.00014 -0.00016 0.87694 D22 1.02775 0.00000 0.00002 -0.00022 -0.00019 1.02756 D23 -1.07138 -0.00001 0.00002 -0.00021 -0.00019 -1.07157 D24 3.10075 0.00000 0.00002 -0.00021 -0.00019 3.10057 D25 3.10358 0.00001 0.00000 -0.00004 -0.00004 3.10354 D26 1.00445 0.00001 0.00000 -0.00003 -0.00004 1.00441 D27 -1.10661 0.00001 0.00000 -0.00003 -0.00003 -1.10664 D28 -2.72279 0.00000 0.00014 -0.00008 0.00006 -2.72273 D29 1.51642 0.00001 0.00014 -0.00003 0.00010 1.51652 D30 -0.63796 -0.00001 0.00013 -0.00016 -0.00003 -0.63800 D31 0.77262 0.00000 -0.00006 -0.00002 -0.00008 0.77254 D32 -1.24691 0.00000 -0.00007 -0.00001 -0.00008 -1.24699 D33 2.90858 0.00000 -0.00006 -0.00004 -0.00010 2.90849 D34 -1.35245 0.00000 -0.00005 -0.00007 -0.00012 -1.35256 D35 2.91121 0.00000 -0.00006 -0.00006 -0.00012 2.91109 D36 0.78352 0.00000 -0.00005 -0.00009 -0.00014 0.78339 D37 2.89830 0.00000 -0.00003 -0.00006 -0.00009 2.89821 D38 0.87877 0.00000 -0.00004 -0.00005 -0.00009 0.87868 D39 -1.24892 0.00000 -0.00003 -0.00008 -0.00011 -1.24903 D40 -1.54174 0.00001 0.00006 -0.00020 -0.00014 -1.54188 D41 0.51072 0.00000 0.00005 -0.00021 -0.00016 0.51056 D42 2.56195 -0.00001 0.00003 -0.00025 -0.00022 2.56173 D43 1.02397 0.00000 -0.00002 0.00012 0.00010 1.02408 D44 -1.07940 0.00000 -0.00002 0.00012 0.00011 -1.07929 D45 3.11501 0.00000 -0.00002 0.00014 0.00012 3.11513 D46 -3.13930 0.00000 -0.00002 0.00010 0.00008 -3.13922 D47 1.04051 0.00000 -0.00002 0.00010 0.00008 1.04059 D48 -1.04826 0.00000 -0.00002 0.00011 0.00009 -1.04817 D49 -1.08928 0.00000 -0.00002 0.00009 0.00007 -1.08921 D50 3.09053 0.00000 -0.00001 0.00009 0.00007 3.09060 D51 1.00176 0.00000 -0.00002 0.00010 0.00009 1.00184 D52 -1.90709 0.00000 0.00015 -0.00059 -0.00044 -1.90753 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.185304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5487 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5134 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4818 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.522 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4269 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0892 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5225 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0857 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4254 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2157 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9504 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1591 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9514 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.9752 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5448 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.725 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7884 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.3795 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.4106 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.7611 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.0544 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6988 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.1278 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.2819 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8494 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.2628 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.4486 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.7221 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.5897 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.2927 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.6848 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.3378 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0355 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.1361 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.9849 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8097 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.2432 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7763 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.7521 -DE/DX = 0.0 ! ! A31 A(5,15,16) 108.3471 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.9873 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.249 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.015 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6456 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5354 -DE/DX = 0.0 ! ! A37 A(5,19,20) 115.3711 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.9566 -DE/DX = 0.0 ! ! A39 A(21,22,23) 100.9204 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.9862 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.7066 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.7701 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.8377 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.4695 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.5939 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.4452 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.2476 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.6889 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.946 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 176.1421 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 56.9987 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 171.6151 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 48.7031 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -70.4402 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 49.6791 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -73.2328 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 167.6238 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -68.5202 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.2087 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 50.2542 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 58.8856 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -61.3854 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.66 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 177.8218 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 57.5507 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.4038 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -156.0046 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 86.8844 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -36.5527 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.2676 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.4428 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.6496 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.4894 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 166.8002 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 44.8926 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 166.0602 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 50.3498 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -71.5578 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -88.335 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 29.2621 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 146.7887 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.6693 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.845 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.4771 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -179.8686 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.6171 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.0608 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.4112 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.0744 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.3965 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) -109.2682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.910471 -1.935406 -1.438063 2 6 0 1.212070 -1.795049 -0.401418 3 1 0 0.660934 -2.503633 0.211764 4 1 0 2.277375 -2.003298 -0.311685 5 6 0 0.930643 -0.377574 0.064099 6 6 0 -0.547595 0.020142 -0.170896 7 1 0 -0.740166 -0.036661 -1.244989 8 6 0 -0.937918 1.395101 0.352103 9 1 0 -0.158488 2.106197 0.081701 10 1 0 -0.963737 1.358107 1.442722 11 6 0 -2.285220 1.856684 -0.186199 12 1 0 -3.075845 1.154891 0.079229 13 1 0 -2.260959 1.948770 -1.273210 14 1 0 -2.552893 2.829728 0.223635 15 6 0 1.395582 -0.150651 1.486318 16 1 0 0.761543 -0.735299 2.151747 17 1 0 1.337437 0.895503 1.770972 18 1 0 2.425519 -0.484783 1.604059 19 8 0 1.722268 0.433372 -0.890542 20 8 0 2.065983 1.611242 -0.468019 21 8 0 -1.417824 -0.898504 0.488622 22 8 0 -1.713673 -1.993606 -0.374514 23 1 0 -2.637477 -1.818725 -0.580905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088712 0.000000 3 H 1.762691 1.087122 0.000000 4 H 1.772502 1.089172 1.771219 0.000000 5 C 2.164194 1.518270 2.148179 2.144267 0.000000 6 C 2.748788 2.538598 2.824254 3.477727 1.548737 7 H 2.523314 2.759486 3.189226 3.720789 2.149775 8 C 4.208742 3.920114 4.216176 4.725234 2.591687 9 H 4.448248 4.163118 4.683898 4.793342 2.712127 10 H 4.760127 4.251751 4.366675 4.988166 2.915796 11 C 5.114641 5.060881 5.277363 5.977665 3.923816 12 H 5.267146 5.226795 5.231241 6.227675 4.289595 13 H 5.017167 5.180553 5.528698 6.094247 4.169723 14 H 6.120673 5.996182 6.226842 6.853918 4.737854 15 C 3.460157 2.510233 2.775017 2.728127 1.513397 16 H 3.788030 2.800838 2.626910 3.158174 2.124815 17 H 4.300494 3.460356 3.800383 3.691069 2.167861 18 H 3.695157 2.685367 3.021258 2.449063 2.148867 19 O 2.563182 2.337821 3.311723 2.565264 1.481770 20 O 3.854205 3.512324 4.400961 3.624090 2.351071 21 O 3.195033 2.917586 2.640894 3.938979 2.442721 22 O 2.832077 2.932597 2.498521 3.991555 3.129912 23 H 3.651886 3.853802 3.460772 4.925680 3.901849 6 7 8 9 10 6 C 0.000000 7 H 1.092696 0.000000 8 C 1.521970 2.154008 0.000000 9 H 2.137015 2.586561 1.089167 0.000000 10 H 2.137075 3.036306 1.091552 1.749412 0.000000 11 C 2.528332 2.663266 1.522515 2.158012 2.155987 12 H 2.782493 2.937473 2.168616 3.068544 2.522184 13 H 2.805409 2.501109 2.167632 2.506183 3.067239 14 H 3.474284 3.695812 2.163979 2.505357 2.485409 15 C 2.559583 3.469071 3.020102 3.079196 2.800828 16 H 2.771138 3.779026 3.265806 3.633957 2.803864 17 H 2.844373 3.779072 2.727642 2.560705 2.370054 18 H 3.499260 4.282458 4.051427 3.963312 3.861260 19 O 2.416801 2.531826 3.089608 2.698304 3.676123 20 O 3.074194 3.345704 3.121336 2.344236 3.590851 21 O 1.426946 2.051195 2.347248 3.283251 2.491746 22 O 2.335890 2.352675 3.551493 4.408528 3.885709 23 H 2.813742 2.686363 3.753355 4.689290 4.121739 11 12 13 14 15 11 C 0.000000 12 H 1.089979 0.000000 13 H 1.091175 1.767307 0.000000 14 H 1.089232 1.760515 1.761210 0.000000 15 C 4.513869 4.866004 5.039133 5.105632 0.000000 16 H 4.633264 4.753282 5.298120 5.235696 1.089319 17 H 4.228242 4.733533 4.829583 4.611957 1.085747 18 H 5.556847 5.939583 6.013646 6.138089 1.089163 19 O 4.310670 4.948023 4.278898 5.026024 2.469265 20 O 4.367222 5.190966 4.414146 4.826707 2.715352 21 O 2.966281 2.670780 3.452810 3.906189 3.077326 22 O 3.897033 3.460409 4.080381 4.932203 4.065298 23 H 3.713288 3.077390 3.849034 4.718321 4.829229 16 17 18 19 20 16 H 0.000000 17 H 1.770921 0.000000 18 H 1.769615 1.765494 0.000000 19 O 3.397692 2.728611 2.749656 0.000000 20 O 3.751132 2.460923 2.969191 1.297707 0.000000 21 O 2.746317 3.529072 4.023264 3.679153 4.398966 22 O 3.753934 4.717980 4.829515 4.238184 5.223933 23 H 4.493833 5.357080 5.673394 4.916828 5.822366 21 22 23 21 O 0.000000 22 O 1.425405 0.000000 23 H 1.865006 0.962598 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 -0.921700 1.936342 -1.420968 2 6 0 -1.221082 1.789028 -0.384646 3 1 0 -0.671483 2.496104 0.231648 4 1 0 -2.286979 1.992929 -0.291998 5 6 0 -0.933801 0.369959 0.072362 6 6 0 0.545466 -0.021095 -0.167294 7 1 0 0.736059 0.042487 -1.241359 8 6 0 0.941584 -1.397582 0.347259 9 1 0 0.164268 -2.109935 0.074098 10 1 0 0.969069 -1.366678 1.438028 11 6 0 2.289645 -1.851255 -0.195846 12 1 0 3.078183 -1.148136 0.072271 13 1 0 2.263922 -1.937265 -1.283322 14 1 0 2.561485 -2.825636 0.208024 15 6 0 -1.395576 0.133307 1.494026 16 1 0 -0.762543 0.716453 2.161728 17 1 0 -1.333206 -0.914227 1.772645 18 1 0 -2.426510 0.463057 1.615339 19 8 0 -1.724083 -0.438407 -0.885574 20 8 0 -2.062869 -1.619882 -0.469181 21 8 0 1.413478 0.896925 0.496007 22 8 0 1.703970 1.997959 -0.361382 23 1 0 2.628054 1.827576 -0.570267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5212740 1.1419091 0.7985216 ********************************************************************** 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 -- -19.36964 -19.32510 -19.32189 -19.31919 -10.36345 Alpha occ. eigenvalues -- -10.35334 -10.29139 -10.28267 -10.28160 -10.28041 Alpha occ. eigenvalues -- -1.30471 -1.24806 -1.03789 -0.99008 -0.88961 Alpha occ. eigenvalues -- -0.86895 -0.80161 -0.78674 -0.70712 -0.67560 Alpha occ. eigenvalues -- -0.64546 -0.62054 -0.59949 -0.58272 -0.56992 Alpha occ. eigenvalues -- -0.54483 -0.53772 -0.53089 -0.50238 -0.49284 Alpha occ. eigenvalues -- -0.48349 -0.47570 -0.46228 -0.45128 -0.44224 Alpha occ. eigenvalues -- -0.43713 -0.42059 -0.40499 -0.37421 -0.36260 Alpha occ. eigenvalues -- -0.34919 Alpha virt. eigenvalues -- 0.02722 0.03483 0.03614 0.04230 0.05023 Alpha virt. eigenvalues -- 0.05320 0.05706 0.05901 0.07027 0.07593 Alpha virt. eigenvalues -- 0.07640 0.07979 0.09029 0.09627 0.09720 Alpha virt. eigenvalues -- 0.10574 0.11140 0.11607 0.12279 0.12461 Alpha virt. eigenvalues -- 0.12635 0.12919 0.13151 0.13767 0.14368 Alpha virt. eigenvalues -- 0.14583 0.14689 0.15046 0.15876 0.16356 Alpha virt. eigenvalues -- 0.16829 0.17529 0.17732 0.18430 0.18699 Alpha virt. eigenvalues -- 0.19164 0.19472 0.19707 0.20484 0.21016 Alpha virt. eigenvalues -- 0.21423 0.22209 0.22586 0.22804 0.23195 Alpha virt. eigenvalues -- 0.23538 0.24362 0.24606 0.25014 0.25402 Alpha virt. eigenvalues -- 0.26248 0.26483 0.26868 0.27470 0.28128 Alpha virt. eigenvalues -- 0.28299 0.28863 0.29215 0.29445 0.29739 Alpha virt. eigenvalues -- 0.30375 0.30589 0.31154 0.31284 0.32196 Alpha virt. eigenvalues -- 0.33315 0.33352 0.33538 0.33766 0.34538 Alpha virt. eigenvalues -- 0.35496 0.35632 0.35729 0.36204 0.36961 Alpha virt. eigenvalues -- 0.37219 0.37787 0.38480 0.38556 0.38644 Alpha virt. eigenvalues -- 0.39143 0.39698 0.40300 0.40692 0.41002 Alpha virt. eigenvalues -- 0.41333 0.41931 0.42089 0.42381 0.42601 Alpha virt. eigenvalues -- 0.42988 0.43473 0.44326 0.44856 0.45344 Alpha virt. eigenvalues -- 0.45532 0.45919 0.46282 0.46961 0.47380 Alpha virt. eigenvalues -- 0.47850 0.48190 0.48793 0.49141 0.49322 Alpha virt. eigenvalues -- 0.49738 0.50051 0.50910 0.51101 0.51439 Alpha virt. eigenvalues -- 0.52464 0.53013 0.53488 0.53652 0.54163 Alpha virt. eigenvalues -- 0.54769 0.55458 0.55760 0.55965 0.56259 Alpha virt. eigenvalues -- 0.57093 0.57754 0.58100 0.58799 0.59012 Alpha virt. eigenvalues -- 0.59411 0.59686 0.60206 0.61177 0.62279 Alpha virt. eigenvalues -- 0.62658 0.63124 0.63447 0.63559 0.64820 Alpha virt. eigenvalues -- 0.65074 0.65340 0.67387 0.67566 0.67876 Alpha virt. eigenvalues -- 0.68428 0.69804 0.70081 0.70710 0.71576 Alpha virt. eigenvalues -- 0.72977 0.73295 0.73483 0.74632 0.74941 Alpha virt. eigenvalues -- 0.75162 0.75703 0.76309 0.77036 0.77543 Alpha virt. eigenvalues -- 0.78074 0.79219 0.80126 0.80235 0.80929 Alpha virt. eigenvalues -- 0.81289 0.82011 0.82505 0.83410 0.83571 Alpha virt. eigenvalues -- 0.84046 0.84521 0.85056 0.86065 0.86438 Alpha virt. eigenvalues -- 0.86639 0.86890 0.87861 0.88607 0.88879 Alpha virt. eigenvalues -- 0.89928 0.90699 0.90906 0.91700 0.91980 Alpha virt. eigenvalues -- 0.92088 0.93002 0.93319 0.93922 0.94195 Alpha virt. eigenvalues -- 0.94756 0.95289 0.95593 0.96051 0.96916 Alpha virt. eigenvalues -- 0.97957 0.98152 0.98563 0.98968 0.99299 Alpha virt. eigenvalues -- 1.00351 1.01429 1.01941 1.02285 1.02491 Alpha virt. eigenvalues -- 1.03221 1.03394 1.04150 1.05292 1.05707 Alpha virt. eigenvalues -- 1.06022 1.06763 1.06902 1.07428 1.08308 Alpha virt. eigenvalues -- 1.09110 1.09852 1.10813 1.11302 1.11493 Alpha virt. eigenvalues -- 1.12233 1.12896 1.13460 1.13887 1.14698 Alpha virt. eigenvalues -- 1.15151 1.15787 1.16607 1.16679 1.17798 Alpha virt. eigenvalues -- 1.17938 1.18769 1.20471 1.21019 1.21440 Alpha virt. eigenvalues -- 1.21701 1.22437 1.23204 1.24563 1.25622 Alpha virt. eigenvalues -- 1.26344 1.26849 1.27074 1.27639 1.28685 Alpha virt. eigenvalues -- 1.29143 1.29268 1.30121 1.31134 1.31672 Alpha virt. eigenvalues -- 1.31994 1.32667 1.33611 1.34106 1.35149 Alpha virt. eigenvalues -- 1.36269 1.36790 1.37669 1.37777 1.39206 Alpha virt. eigenvalues -- 1.39492 1.40631 1.41214 1.42338 1.43177 Alpha virt. eigenvalues -- 1.44142 1.44229 1.44511 1.45535 1.46746 Alpha virt. eigenvalues -- 1.47363 1.47816 1.48560 1.49405 1.49986 Alpha virt. eigenvalues -- 1.50382 1.50595 1.51800 1.52298 1.52558 Alpha virt. eigenvalues -- 1.53833 1.54839 1.55251 1.55981 1.56357 Alpha virt. eigenvalues -- 1.56788 1.58230 1.58473 1.58739 1.58911 Alpha virt. eigenvalues -- 1.59484 1.60126 1.60977 1.61474 1.62206 Alpha virt. eigenvalues -- 1.62823 1.63329 1.64381 1.65045 1.65334 Alpha virt. eigenvalues -- 1.65988 1.66309 1.67424 1.67901 1.68519 Alpha virt. eigenvalues -- 1.68613 1.70065 1.71058 1.71694 1.71795 Alpha virt. eigenvalues -- 1.72662 1.73394 1.74579 1.75255 1.76255 Alpha virt. eigenvalues -- 1.76724 1.77168 1.78010 1.78568 1.79306 Alpha virt. eigenvalues -- 1.79801 1.80561 1.80877 1.82023 1.83088 Alpha virt. eigenvalues -- 1.83779 1.85209 1.86142 1.86333 1.86609 Alpha virt. eigenvalues -- 1.86975 1.88549 1.88704 1.89899 1.90660 Alpha virt. eigenvalues -- 1.90973 1.91787 1.92652 1.93383 1.94370 Alpha virt. eigenvalues -- 1.95794 1.96630 1.96916 1.98032 1.98835 Alpha virt. eigenvalues -- 1.98872 1.99634 2.01428 2.02359 2.03276 Alpha virt. eigenvalues -- 2.03810 2.04498 2.05273 2.06612 2.07474 Alpha virt. eigenvalues -- 2.08061 2.09466 2.09652 2.10785 2.12571 Alpha virt. eigenvalues -- 2.13233 2.13614 2.14457 2.15372 2.16451 Alpha virt. eigenvalues -- 2.16887 2.18304 2.19630 2.19765 2.20649 Alpha virt. eigenvalues -- 2.22292 2.22614 2.24529 2.24576 2.24962 Alpha virt. eigenvalues -- 2.25212 2.25881 2.27543 2.28133 2.29067 Alpha virt. eigenvalues -- 2.30186 2.31991 2.32563 2.33322 2.34027 Alpha virt. eigenvalues -- 2.35244 2.36733 2.37787 2.38015 2.38949 Alpha virt. eigenvalues -- 2.40540 2.42457 2.43584 2.44850 2.45151 Alpha virt. eigenvalues -- 2.45716 2.48360 2.48783 2.49371 2.50252 Alpha virt. eigenvalues -- 2.53510 2.54664 2.54987 2.56385 2.57999 Alpha virt. eigenvalues -- 2.58994 2.60555 2.61305 2.62879 2.63868 Alpha virt. eigenvalues -- 2.65088 2.67317 2.69405 2.69992 2.70898 Alpha virt. eigenvalues -- 2.72585 2.73776 2.76560 2.78427 2.80628 Alpha virt. eigenvalues -- 2.81360 2.83558 2.84841 2.86882 2.89889 Alpha virt. eigenvalues -- 2.90536 2.91826 2.94636 2.95670 2.97491 Alpha virt. eigenvalues -- 2.99946 3.00467 3.02637 3.04744 3.06771 Alpha virt. eigenvalues -- 3.09662 3.10096 3.12121 3.15009 3.17485 Alpha virt. eigenvalues -- 3.17992 3.18523 3.20312 3.24011 3.25744 Alpha virt. eigenvalues -- 3.27981 3.28237 3.29831 3.30306 3.32469 Alpha virt. eigenvalues -- 3.34285 3.36231 3.37002 3.38610 3.39386 Alpha virt. eigenvalues -- 3.40263 3.41851 3.42611 3.43215 3.46104 Alpha virt. eigenvalues -- 3.46461 3.47295 3.48310 3.49603 3.50503 Alpha virt. eigenvalues -- 3.51219 3.52998 3.53903 3.54541 3.55131 Alpha virt. eigenvalues -- 3.57288 3.58689 3.59096 3.59613 3.60950 Alpha virt. eigenvalues -- 3.62703 3.63956 3.64112 3.65795 3.67421 Alpha virt. eigenvalues -- 3.67648 3.68384 3.69180 3.70127 3.70716 Alpha virt. eigenvalues -- 3.72374 3.73038 3.73729 3.74423 3.75588 Alpha virt. eigenvalues -- 3.75657 3.76708 3.77299 3.77991 3.79340 Alpha virt. eigenvalues -- 3.81159 3.82669 3.83915 3.85327 3.86255 Alpha virt. eigenvalues -- 3.86964 3.89267 3.90213 3.92015 3.93163 Alpha virt. eigenvalues -- 3.93826 3.94314 3.94962 3.96287 3.96649 Alpha virt. eigenvalues -- 3.99682 4.00142 4.01298 4.02920 4.04095 Alpha virt. eigenvalues -- 4.05043 4.06658 4.07004 4.07732 4.08323 Alpha virt. eigenvalues -- 4.10359 4.10810 4.12059 4.14222 4.15533 Alpha virt. eigenvalues -- 4.16540 4.16803 4.18080 4.19408 4.20853 Alpha virt. eigenvalues -- 4.21020 4.23145 4.23913 4.24967 4.25914 Alpha virt. eigenvalues -- 4.27722 4.29630 4.31317 4.32633 4.32916 Alpha virt. eigenvalues -- 4.34316 4.35075 4.36438 4.36644 4.38062 Alpha virt. eigenvalues -- 4.40713 4.42914 4.43509 4.43681 4.44371 Alpha virt. eigenvalues -- 4.45637 4.47483 4.50004 4.51363 4.53280 Alpha virt. eigenvalues -- 4.53869 4.54636 4.57199 4.57688 4.59715 Alpha virt. eigenvalues -- 4.60310 4.61719 4.62416 4.63425 4.63856 Alpha virt. eigenvalues -- 4.65015 4.67327 4.68157 4.68480 4.70317 Alpha virt. eigenvalues -- 4.71969 4.73869 4.74645 4.76507 4.77041 Alpha virt. eigenvalues -- 4.77552 4.78158 4.81425 4.83366 4.85932 Alpha virt. eigenvalues -- 4.88019 4.88582 4.90502 4.91995 4.93523 Alpha virt. eigenvalues -- 4.94374 4.95591 4.96561 4.98418 5.00288 Alpha virt. eigenvalues -- 5.01257 5.02805 5.03768 5.04657 5.05398 Alpha virt. eigenvalues -- 5.06858 5.08850 5.09771 5.10528 5.11709 Alpha virt. eigenvalues -- 5.14760 5.15465 5.16610 5.17681 5.19947 Alpha virt. eigenvalues -- 5.21787 5.22009 5.23512 5.23836 5.25438 Alpha virt. eigenvalues -- 5.26775 5.27333 5.29850 5.30242 5.33446 Alpha virt. eigenvalues -- 5.34062 5.35995 5.36173 5.37762 5.40902 Alpha virt. eigenvalues -- 5.43356 5.43865 5.46364 5.47998 5.48935 Alpha virt. eigenvalues -- 5.49468 5.54208 5.55825 5.57839 5.59704 Alpha virt. eigenvalues -- 5.60582 5.61162 5.64426 5.68750 5.70412 Alpha virt. eigenvalues -- 5.71541 5.75268 5.79110 5.80798 5.81992 Alpha virt. eigenvalues -- 5.86838 5.88130 5.88822 5.91891 5.94954 Alpha virt. eigenvalues -- 5.95884 5.96204 5.99770 6.01813 6.04108 Alpha virt. eigenvalues -- 6.04763 6.06712 6.10580 6.12583 6.13381 Alpha virt. eigenvalues -- 6.15046 6.22181 6.28682 6.29430 6.30199 Alpha virt. eigenvalues -- 6.33984 6.37053 6.39715 6.44212 6.47333 Alpha virt. eigenvalues -- 6.49950 6.51339 6.52581 6.55411 6.56577 Alpha virt. eigenvalues -- 6.60396 6.61949 6.63687 6.66287 6.67461 Alpha virt. eigenvalues -- 6.69161 6.70898 6.72872 6.75133 6.76620 Alpha virt. eigenvalues -- 6.77416 6.79723 6.82926 6.86070 6.89851 Alpha virt. eigenvalues -- 6.92254 6.94407 6.96105 7.00705 7.02269 Alpha virt. eigenvalues -- 7.05554 7.07369 7.07903 7.12971 7.14503 Alpha virt. eigenvalues -- 7.19327 7.22778 7.24388 7.28143 7.29503 Alpha virt. eigenvalues -- 7.32597 7.37587 7.46929 7.49805 7.55306 Alpha virt. eigenvalues -- 7.66303 7.73231 7.84678 7.89717 8.00397 Alpha virt. eigenvalues -- 8.23718 8.36266 8.44207 14.02307 15.57206 Alpha virt. eigenvalues -- 15.67326 16.15966 17.51604 17.74076 18.15493 Alpha virt. eigenvalues -- 18.24974 18.62070 19.71290 Beta occ. eigenvalues -- -19.36054 -19.32499 -19.32190 -19.30253 -10.36377 Beta occ. eigenvalues -- -10.35302 -10.29133 -10.28259 -10.28155 -10.28039 Beta occ. eigenvalues -- -1.27603 -1.24784 -1.03670 -0.96709 -0.88565 Beta occ. eigenvalues -- -0.85534 -0.80022 -0.78525 -0.70496 -0.66941 Beta occ. eigenvalues -- -0.64109 -0.61555 -0.57627 -0.57001 -0.56544 Beta occ. eigenvalues -- -0.53842 -0.53077 -0.50337 -0.49572 -0.49224 Beta occ. eigenvalues -- -0.47460 -0.47367 -0.45912 -0.45047 -0.43969 Beta occ. eigenvalues -- -0.43550 -0.41978 -0.39731 -0.36559 -0.34170 Beta virt. eigenvalues -- -0.02852 0.02724 0.03489 0.03634 0.04229 Beta virt. eigenvalues -- 0.05043 0.05324 0.05731 0.05912 0.07070 Beta virt. eigenvalues -- 0.07603 0.07643 0.07978 0.09039 0.09664 Beta virt. eigenvalues -- 0.09760 0.10593 0.11150 0.11644 0.12287 Beta virt. eigenvalues -- 0.12513 0.12674 0.12933 0.13248 0.13781 Beta virt. eigenvalues -- 0.14401 0.14657 0.14758 0.15090 0.15894 Beta virt. eigenvalues -- 0.16393 0.16841 0.17688 0.17915 0.18475 Beta virt. eigenvalues -- 0.18708 0.19187 0.19500 0.19724 0.20546 Beta virt. eigenvalues -- 0.21078 0.21463 0.22528 0.22665 0.22887 Beta virt. eigenvalues -- 0.23467 0.23643 0.24520 0.24753 0.25037 Beta virt. eigenvalues -- 0.25454 0.26294 0.26513 0.27006 0.27583 Beta virt. eigenvalues -- 0.28200 0.28364 0.28976 0.29219 0.29512 Beta virt. eigenvalues -- 0.29952 0.30467 0.30801 0.31252 0.31328 Beta virt. eigenvalues -- 0.32207 0.33350 0.33386 0.33600 0.33815 Beta virt. eigenvalues -- 0.34676 0.35539 0.35647 0.35860 0.36239 Beta virt. eigenvalues -- 0.36967 0.37225 0.37837 0.38497 0.38584 Beta virt. eigenvalues -- 0.38663 0.39192 0.39735 0.40312 0.40744 Beta virt. eigenvalues -- 0.41026 0.41345 0.41955 0.42142 0.42421 Beta virt. eigenvalues -- 0.42613 0.43014 0.43481 0.44351 0.44879 Beta virt. eigenvalues -- 0.45362 0.45537 0.45950 0.46321 0.46997 Beta virt. eigenvalues -- 0.47382 0.47882 0.48214 0.48829 0.49159 Beta virt. eigenvalues -- 0.49350 0.49740 0.50051 0.50911 0.51128 Beta virt. eigenvalues -- 0.51483 0.52477 0.53097 0.53548 0.53675 Beta virt. eigenvalues -- 0.54178 0.54815 0.55476 0.55764 0.55972 Beta virt. eigenvalues -- 0.56266 0.57129 0.57763 0.58170 0.58800 Beta virt. eigenvalues -- 0.59058 0.59446 0.59718 0.60254 0.61217 Beta virt. eigenvalues -- 0.62391 0.62677 0.63196 0.63469 0.63574 Beta virt. eigenvalues -- 0.64849 0.65149 0.65427 0.67409 0.67626 Beta virt. eigenvalues -- 0.67921 0.68476 0.69961 0.70127 0.70725 Beta virt. eigenvalues -- 0.71611 0.73023 0.73336 0.73517 0.74787 Beta virt. eigenvalues -- 0.75003 0.75205 0.75732 0.76364 0.77083 Beta virt. eigenvalues -- 0.77579 0.78091 0.79295 0.80188 0.80359 Beta virt. eigenvalues -- 0.80937 0.81428 0.82075 0.82567 0.83500 Beta virt. eigenvalues -- 0.83656 0.84175 0.84556 0.85131 0.86104 Beta virt. eigenvalues -- 0.86522 0.86756 0.86976 0.87915 0.88709 Beta virt. eigenvalues -- 0.88906 0.89988 0.90750 0.90980 0.91723 Beta virt. eigenvalues -- 0.92029 0.92168 0.93027 0.93415 0.94004 Beta virt. eigenvalues -- 0.94314 0.94829 0.95353 0.95610 0.96112 Beta virt. eigenvalues -- 0.96982 0.97995 0.98314 0.98592 0.99160 Beta virt. eigenvalues -- 0.99351 1.00401 1.01497 1.02043 1.02298 Beta virt. eigenvalues -- 1.02562 1.03252 1.03503 1.04243 1.05345 Beta virt. eigenvalues -- 1.05880 1.06134 1.06826 1.06951 1.07493 Beta virt. eigenvalues -- 1.08344 1.09144 1.09903 1.10874 1.11327 Beta virt. eigenvalues -- 1.11616 1.12289 1.12956 1.13492 1.13960 Beta virt. eigenvalues -- 1.14784 1.15166 1.15955 1.16651 1.16759 Beta virt. eigenvalues -- 1.17869 1.18007 1.18781 1.20556 1.21033 Beta virt. eigenvalues -- 1.21519 1.21741 1.22472 1.23236 1.24633 Beta virt. eigenvalues -- 1.25647 1.26374 1.26881 1.27105 1.27723 Beta virt. eigenvalues -- 1.28718 1.29154 1.29360 1.30183 1.31155 Beta virt. eigenvalues -- 1.31710 1.32031 1.32684 1.33629 1.34116 Beta virt. eigenvalues -- 1.35176 1.36344 1.36848 1.37746 1.37960 Beta virt. eigenvalues -- 1.39345 1.39546 1.40705 1.41288 1.42385 Beta virt. eigenvalues -- 1.43257 1.44205 1.44268 1.44771 1.45632 Beta virt. eigenvalues -- 1.46775 1.47388 1.47832 1.48725 1.49435 Beta virt. eigenvalues -- 1.50040 1.50424 1.50625 1.51873 1.52337 Beta virt. eigenvalues -- 1.52677 1.53931 1.54890 1.55296 1.56085 Beta virt. eigenvalues -- 1.56375 1.56911 1.58279 1.58596 1.58795 Beta virt. eigenvalues -- 1.58940 1.59528 1.60177 1.61028 1.61561 Beta virt. eigenvalues -- 1.62264 1.62856 1.63383 1.64452 1.65109 Beta virt. eigenvalues -- 1.65567 1.66019 1.66371 1.67516 1.67958 Beta virt. eigenvalues -- 1.68574 1.68691 1.70135 1.71132 1.71775 Beta virt. eigenvalues -- 1.71965 1.72705 1.73432 1.74678 1.75294 Beta virt. eigenvalues -- 1.76318 1.76884 1.77270 1.78203 1.78632 Beta virt. eigenvalues -- 1.79356 1.79863 1.80706 1.80948 1.82053 Beta virt. eigenvalues -- 1.83169 1.83861 1.85295 1.86231 1.86421 Beta virt. eigenvalues -- 1.86707 1.87007 1.88573 1.88776 1.90011 Beta virt. eigenvalues -- 1.90698 1.91103 1.91866 1.92762 1.93445 Beta virt. eigenvalues -- 1.94433 1.95865 1.96737 1.96977 1.98169 Beta virt. eigenvalues -- 1.98973 1.99050 1.99698 2.01509 2.02529 Beta virt. eigenvalues -- 2.03432 2.03949 2.04684 2.05479 2.06827 Beta virt. eigenvalues -- 2.07712 2.08200 2.09582 2.09821 2.10902 Beta virt. eigenvalues -- 2.12663 2.13336 2.13821 2.14621 2.15435 Beta virt. eigenvalues -- 2.16536 2.17220 2.18655 2.19741 2.19945 Beta virt. eigenvalues -- 2.21008 2.22397 2.23628 2.24622 2.24874 Beta virt. eigenvalues -- 2.25172 2.25396 2.26093 2.27743 2.28317 Beta virt. eigenvalues -- 2.29185 2.30663 2.32247 2.32942 2.33556 Beta virt. eigenvalues -- 2.34248 2.35547 2.36875 2.38018 2.38268 Beta virt. eigenvalues -- 2.39257 2.40842 2.42768 2.43822 2.45031 Beta virt. eigenvalues -- 2.45394 2.46032 2.48475 2.48920 2.49728 Beta virt. eigenvalues -- 2.50603 2.53835 2.54931 2.55128 2.56616 Beta virt. eigenvalues -- 2.58437 2.59203 2.60687 2.61632 2.63240 Beta virt. eigenvalues -- 2.64262 2.65262 2.67614 2.69608 2.70267 Beta virt. eigenvalues -- 2.71161 2.72833 2.74031 2.76866 2.78568 Beta virt. eigenvalues -- 2.80826 2.81606 2.83702 2.84999 2.87056 Beta virt. eigenvalues -- 2.89982 2.90914 2.92109 2.94941 2.95895 Beta virt. eigenvalues -- 2.97716 3.00069 3.00667 3.02787 3.04896 Beta virt. eigenvalues -- 3.07059 3.09883 3.10537 3.12328 3.15202 Beta virt. eigenvalues -- 3.17591 3.18107 3.18709 3.20571 3.24085 Beta virt. eigenvalues -- 3.25888 3.28271 3.28338 3.30008 3.30535 Beta virt. eigenvalues -- 3.32802 3.34931 3.36421 3.37199 3.38726 Beta virt. eigenvalues -- 3.39522 3.40333 3.41919 3.42739 3.43351 Beta virt. eigenvalues -- 3.46351 3.46635 3.47325 3.48351 3.49765 Beta virt. eigenvalues -- 3.50637 3.51449 3.53072 3.53971 3.54593 Beta virt. eigenvalues -- 3.55266 3.57340 3.58729 3.59135 3.59681 Beta virt. eigenvalues -- 3.61006 3.62785 3.64036 3.64200 3.65839 Beta virt. eigenvalues -- 3.67468 3.67693 3.68472 3.69264 3.70170 Beta virt. eigenvalues -- 3.70786 3.72436 3.73103 3.73828 3.74496 Beta virt. eigenvalues -- 3.75642 3.75706 3.76749 3.77377 3.78049 Beta virt. eigenvalues -- 3.79386 3.81212 3.82706 3.83943 3.85360 Beta virt. eigenvalues -- 3.86300 3.87000 3.89325 3.90271 3.92052 Beta virt. eigenvalues -- 3.93284 3.93874 3.94443 3.95012 3.96370 Beta virt. eigenvalues -- 3.96717 3.99726 4.00206 4.01330 4.02974 Beta virt. eigenvalues -- 4.04175 4.05070 4.06678 4.07028 4.07781 Beta virt. eigenvalues -- 4.08423 4.10405 4.10862 4.12094 4.14296 Beta virt. eigenvalues -- 4.15599 4.16623 4.16858 4.18149 4.19435 Beta virt. eigenvalues -- 4.20928 4.21077 4.23239 4.24019 4.25052 Beta virt. eigenvalues -- 4.25996 4.27824 4.29675 4.31585 4.32788 Beta virt. eigenvalues -- 4.32981 4.34421 4.35256 4.36591 4.36733 Beta virt. eigenvalues -- 4.38288 4.40797 4.43006 4.43563 4.43795 Beta virt. eigenvalues -- 4.44558 4.45825 4.47587 4.50383 4.51488 Beta virt. eigenvalues -- 4.53356 4.54041 4.54712 4.57386 4.57736 Beta virt. eigenvalues -- 4.59774 4.60383 4.61798 4.62498 4.63695 Beta virt. eigenvalues -- 4.64134 4.65161 4.67399 4.68300 4.69242 Beta virt. eigenvalues -- 4.70386 4.72585 4.73916 4.75315 4.76642 Beta virt. eigenvalues -- 4.77716 4.77855 4.78308 4.81893 4.83631 Beta virt. eigenvalues -- 4.86303 4.88340 4.88657 4.90759 4.92146 Beta virt. eigenvalues -- 4.93611 4.94635 4.95681 4.96819 4.98592 Beta virt. eigenvalues -- 5.00353 5.01470 5.02922 5.03946 5.04837 Beta virt. eigenvalues -- 5.05494 5.06881 5.09023 5.09926 5.10569 Beta virt. eigenvalues -- 5.11749 5.14837 5.15567 5.16714 5.17850 Beta virt. eigenvalues -- 5.19974 5.21880 5.22060 5.23595 5.23951 Beta virt. eigenvalues -- 5.25455 5.26825 5.27363 5.29936 5.30266 Beta virt. eigenvalues -- 5.33512 5.34109 5.36044 5.36221 5.37789 Beta virt. eigenvalues -- 5.40959 5.43382 5.43938 5.46402 5.48028 Beta virt. eigenvalues -- 5.49006 5.49532 5.54248 5.55868 5.57896 Beta virt. eigenvalues -- 5.59790 5.60716 5.61198 5.64497 5.68830 Beta virt. eigenvalues -- 5.70511 5.71605 5.75462 5.79141 5.80949 Beta virt. eigenvalues -- 5.82654 5.87020 5.88374 5.89208 5.92025 Beta virt. eigenvalues -- 5.95031 5.96158 5.96953 6.00109 6.02147 Beta virt. eigenvalues -- 6.04542 6.05330 6.06826 6.10998 6.12815 Beta virt. eigenvalues -- 6.14254 6.15415 6.22288 6.29169 6.30827 Beta virt. eigenvalues -- 6.31859 6.36506 6.38101 6.40274 6.46450 Beta virt. eigenvalues -- 6.47932 6.50483 6.51467 6.53578 6.57051 Beta virt. eigenvalues -- 6.57638 6.60703 6.62133 6.63988 6.67522 Beta virt. eigenvalues -- 6.68993 6.70493 6.71405 6.73256 6.76235 Beta virt. eigenvalues -- 6.77251 6.78278 6.80595 6.84152 6.89848 Beta virt. eigenvalues -- 6.92241 6.94852 6.95120 6.96721 7.00835 Beta virt. eigenvalues -- 7.02770 7.05964 7.09992 7.10555 7.13362 Beta virt. eigenvalues -- 7.15314 7.20812 7.24658 7.26312 7.29402 Beta virt. eigenvalues -- 7.29732 7.35198 7.37953 7.48392 7.51281 Beta virt. eigenvalues -- 7.56713 7.66525 7.73264 7.85101 7.90315 Beta virt. eigenvalues -- 8.01705 8.23741 8.36282 8.45219 14.04948 Beta virt. eigenvalues -- 15.57419 15.67725 16.16858 17.51607 17.74070 Beta virt. eigenvalues -- 18.15521 18.25007 18.62084 19.71305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.441921 0.437237 -0.009479 -0.024114 -0.051579 -0.068591 2 C 0.437237 7.451676 0.372016 0.551589 -0.908059 -0.188318 3 H -0.009479 0.372016 0.373723 0.005448 -0.095440 0.004378 4 H -0.024114 0.551589 0.005448 0.470195 -0.144836 0.002279 5 C -0.051579 -0.908059 -0.095440 -0.144836 8.551114 -1.290328 6 C -0.068591 -0.188318 0.004378 0.002279 -1.290328 7.148112 7 H -0.024457 -0.122569 -0.004084 -0.012651 -0.147126 0.291654 8 C 0.012566 -0.001831 0.001286 -0.003623 -0.077198 -0.335156 9 H 0.001375 0.008496 -0.000099 -0.000628 0.041803 -0.017497 10 H 0.001152 -0.008389 -0.000693 -0.001276 0.048190 -0.191307 11 C -0.000112 -0.002331 0.000287 0.000155 -0.040172 0.024179 12 H -0.000129 0.000598 -0.000169 0.000262 0.017606 -0.025292 13 H 0.000092 -0.000808 -0.000117 0.000000 0.017346 -0.013266 14 H 0.000004 0.000686 0.000239 -0.000064 -0.021821 0.009059 15 C 0.005385 -0.172285 0.003420 -0.056725 -0.764995 -0.040908 16 H -0.004065 -0.034207 -0.006217 0.002926 0.113406 -0.052503 17 H 0.003015 0.051464 0.001411 -0.000536 -0.045550 -0.112800 18 H -0.003774 -0.045316 0.006825 -0.017126 -0.225139 0.088771 19 O 0.034673 -0.031232 -0.002281 0.016266 -0.592845 0.323122 20 O -0.006573 0.033425 0.000428 -0.000146 -0.123151 0.066802 21 O -0.010773 0.026209 0.029987 -0.001395 -0.084592 -0.177973 22 O 0.012710 -0.039372 -0.038077 0.002835 0.066826 -0.151309 23 H 0.002887 0.002076 0.003400 -0.001095 -0.010153 0.006619 7 8 9 10 11 12 1 H -0.024457 0.012566 0.001375 0.001152 -0.000112 -0.000129 2 C -0.122569 -0.001831 0.008496 -0.008389 -0.002331 0.000598 3 H -0.004084 0.001286 -0.000099 -0.000693 0.000287 -0.000169 4 H -0.012651 -0.003623 -0.000628 -0.001276 0.000155 0.000262 5 C -0.147126 -0.077198 0.041803 0.048190 -0.040172 0.017606 6 C 0.291654 -0.335156 -0.017497 -0.191307 0.024179 -0.025292 7 H 0.700095 -0.157884 0.000878 0.005571 -0.028197 -0.002908 8 C -0.157884 6.443209 0.366892 0.492160 -0.175083 -0.009160 9 H 0.000878 0.366892 0.381887 -0.027908 -0.060392 -0.001657 10 H 0.005571 0.492160 -0.027908 0.641161 -0.087644 -0.019374 11 C -0.028197 -0.175083 -0.060392 -0.087644 6.268957 0.404376 12 H -0.002908 -0.009160 -0.001657 -0.019374 0.404376 0.370625 13 H -0.009861 -0.014042 -0.009742 -0.007134 0.410223 0.018734 14 H -0.003281 -0.031118 -0.005673 -0.003044 0.420637 -0.019203 15 C 0.047961 -0.008979 -0.018265 -0.014097 0.000428 0.000772 16 H 0.004491 -0.001795 -0.003314 -0.007446 0.002302 0.000534 17 H -0.004233 0.008936 0.007981 -0.018475 -0.000200 0.000723 18 H 0.006575 -0.001784 -0.001906 0.003022 -0.001199 -0.000152 19 O 0.022117 0.037624 -0.012605 0.004228 0.002425 -0.001757 20 O -0.009072 -0.001545 -0.021307 -0.027009 0.003628 0.000644 21 O -0.076726 0.062400 -0.003739 0.024601 -0.014713 -0.010476 22 O 0.027994 0.007624 -0.004689 -0.001209 0.000111 -0.001867 23 H 0.000302 -0.002169 0.001056 -0.002361 0.003101 0.003626 13 14 15 16 17 18 1 H 0.000092 0.000004 0.005385 -0.004065 0.003015 -0.003774 2 C -0.000808 0.000686 -0.172285 -0.034207 0.051464 -0.045316 3 H -0.000117 0.000239 0.003420 -0.006217 0.001411 0.006825 4 H 0.000000 -0.000064 -0.056725 0.002926 -0.000536 -0.017126 5 C 0.017346 -0.021821 -0.764995 0.113406 -0.045550 -0.225139 6 C -0.013266 0.009059 -0.040908 -0.052503 -0.112800 0.088771 7 H -0.009861 -0.003281 0.047961 0.004491 -0.004233 0.006575 8 C -0.014042 -0.031118 -0.008979 -0.001795 0.008936 -0.001784 9 H -0.009742 -0.005673 -0.018265 -0.003314 0.007981 -0.001906 10 H -0.007134 -0.003044 -0.014097 -0.007446 -0.018475 0.003022 11 C 0.410223 0.420637 0.000428 0.002302 -0.000200 -0.001199 12 H 0.018734 -0.019203 0.000772 0.000534 0.000723 -0.000152 13 H 0.372901 -0.008469 0.001697 0.000329 0.000094 -0.000016 14 H -0.008469 0.387595 0.001751 -0.000392 -0.000492 0.000079 15 C 0.001697 0.001751 6.994566 0.323553 0.378191 0.557912 16 H 0.000329 -0.000392 0.323553 0.378903 -0.009586 -0.014874 17 H 0.000094 -0.000492 0.378191 -0.009586 0.451069 -0.039424 18 H -0.000016 0.000079 0.557912 -0.014874 -0.039424 0.506844 19 O -0.002695 0.001911 0.075093 -0.008644 -0.010978 0.002005 20 O 0.000415 0.000989 -0.027799 -0.004302 0.009351 0.002385 21 O 0.002258 0.002421 0.049643 0.014024 0.011287 0.001225 22 O -0.000612 0.000504 -0.000093 0.001822 -0.000789 -0.000332 23 H -0.000995 -0.000133 -0.000895 -0.000393 0.000114 -0.000228 19 20 21 22 23 1 H 0.034673 -0.006573 -0.010773 0.012710 0.002887 2 C -0.031232 0.033425 0.026209 -0.039372 0.002076 3 H -0.002281 0.000428 0.029987 -0.038077 0.003400 4 H 0.016266 -0.000146 -0.001395 0.002835 -0.001095 5 C -0.592845 -0.123151 -0.084592 0.066826 -0.010153 6 C 0.323122 0.066802 -0.177973 -0.151309 0.006619 7 H 0.022117 -0.009072 -0.076726 0.027994 0.000302 8 C 0.037624 -0.001545 0.062400 0.007624 -0.002169 9 H -0.012605 -0.021307 -0.003739 -0.004689 0.001056 10 H 0.004228 -0.027009 0.024601 -0.001209 -0.002361 11 C 0.002425 0.003628 -0.014713 0.000111 0.003101 12 H -0.001757 0.000644 -0.010476 -0.001867 0.003626 13 H -0.002695 0.000415 0.002258 -0.000612 -0.000995 14 H 0.001911 0.000989 0.002421 0.000504 -0.000133 15 C 0.075093 -0.027799 0.049643 -0.000093 -0.000895 16 H -0.008644 -0.004302 0.014024 0.001822 -0.000393 17 H -0.010978 0.009351 0.011287 -0.000789 0.000114 18 H 0.002005 0.002385 0.001225 -0.000332 -0.000228 19 O 8.811353 -0.326246 0.008137 0.004576 0.000181 20 O -0.326246 8.839587 0.001422 -0.000753 -0.000148 21 O 0.008137 0.001422 8.863095 -0.191860 0.014967 22 O 0.004576 -0.000753 -0.191860 8.514322 0.099407 23 H 0.000181 -0.000148 0.014967 0.099407 0.751034 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001154 -0.006412 0.003267 -0.004994 0.003164 0.004584 2 C -0.006412 0.063523 -0.003707 0.029789 -0.048933 0.010154 3 H 0.003267 -0.003707 -0.002574 -0.000407 0.010528 -0.008651 4 H -0.004994 0.029789 -0.000407 0.018887 -0.039543 0.000110 5 C 0.003164 -0.048933 0.010528 -0.039543 -0.126349 0.156092 6 C 0.004584 0.010154 -0.008651 0.000110 0.156092 -0.033819 7 H 0.001771 -0.018142 -0.000099 -0.003954 0.006068 -0.053681 8 C -0.000129 -0.009703 0.000991 -0.002238 0.013723 -0.033168 9 H -0.000007 -0.001975 0.000006 -0.000326 -0.003351 -0.015852 10 H -0.000007 -0.002510 -0.000019 -0.000560 0.000500 -0.027488 11 C -0.000055 0.000907 0.000106 0.000182 0.002467 0.015917 12 H 0.000039 0.000298 0.000031 0.000015 -0.001811 0.002541 13 H 0.000045 0.000098 0.000050 -0.000064 -0.002918 0.003801 14 H -0.000008 -0.000033 -0.000030 0.000042 0.003431 -0.001097 15 C 0.000095 -0.011764 0.000735 -0.000797 0.001461 0.029718 16 H 0.000012 0.000372 -0.000317 -0.000395 -0.001432 -0.003000 17 H -0.000181 0.003742 0.000692 0.001784 -0.006512 0.018781 18 H 0.000366 -0.003994 -0.000981 -0.001783 0.007384 -0.006483 19 O -0.001721 0.013371 0.000341 0.011353 -0.008636 -0.073190 20 O -0.000006 -0.000565 0.000026 -0.001192 0.028077 0.021145 21 O 0.000647 -0.005220 0.000131 -0.001683 -0.007856 -0.003465 22 O -0.000488 0.002798 0.000078 0.000811 -0.001781 0.004043 23 H 0.000012 -0.000176 0.000055 -0.000022 -0.000649 -0.000242 7 8 9 10 11 12 1 H 0.001771 -0.000129 -0.000007 -0.000007 -0.000055 0.000039 2 C -0.018142 -0.009703 -0.001975 -0.002510 0.000907 0.000298 3 H -0.000099 0.000991 0.000006 -0.000019 0.000106 0.000031 4 H -0.003954 -0.002238 -0.000326 -0.000560 0.000182 0.000015 5 C 0.006068 0.013723 -0.003351 0.000500 0.002467 -0.001811 6 C -0.053681 -0.033168 -0.015852 -0.027488 0.015917 0.002541 7 H 0.034278 0.015790 0.008461 0.008380 -0.008240 -0.002187 8 C 0.015790 0.019419 0.007686 0.003230 -0.010107 -0.000353 9 H 0.008461 0.007686 0.008012 0.005790 -0.004740 -0.001456 10 H 0.008380 0.003230 0.005790 0.026410 -0.008067 -0.002829 11 C -0.008240 -0.010107 -0.004740 -0.008067 0.009502 0.001721 12 H -0.002187 -0.000353 -0.001456 -0.002829 0.001721 0.001785 13 H -0.002767 -0.002098 -0.002148 -0.002328 0.002898 0.001429 14 H -0.000524 -0.000644 -0.000008 0.000279 0.000373 0.000814 15 C -0.001134 -0.003680 -0.002681 -0.001658 0.001284 0.000243 16 H -0.000200 0.000841 0.000020 -0.000143 -0.000076 0.000005 17 H -0.002204 -0.003322 -0.003416 -0.003895 0.000943 0.000256 18 H 0.000172 0.001418 0.000501 0.000214 0.000079 -0.000008 19 O 0.027300 0.007429 0.013899 0.006444 -0.004178 -0.000610 20 O -0.013535 -0.005406 -0.013822 -0.005287 0.002460 0.000558 21 O 0.008277 0.005619 0.001153 0.001783 -0.001289 -0.000477 22 O -0.002372 -0.001213 -0.000178 -0.000465 0.000246 0.000035 23 H 0.000701 0.000120 0.000005 0.000100 -0.000106 -0.000046 13 14 15 16 17 18 1 H 0.000045 -0.000008 0.000095 0.000012 -0.000181 0.000366 2 C 0.000098 -0.000033 -0.011764 0.000372 0.003742 -0.003994 3 H 0.000050 -0.000030 0.000735 -0.000317 0.000692 -0.000981 4 H -0.000064 0.000042 -0.000797 -0.000395 0.001784 -0.001783 5 C -0.002918 0.003431 0.001461 -0.001432 -0.006512 0.007384 6 C 0.003801 -0.001097 0.029718 -0.003000 0.018781 -0.006483 7 H -0.002767 -0.000524 -0.001134 -0.000200 -0.002204 0.000172 8 C -0.002098 -0.000644 -0.003680 0.000841 -0.003322 0.001418 9 H -0.002148 -0.000008 -0.002681 0.000020 -0.003416 0.000501 10 H -0.002328 0.000279 -0.001658 -0.000143 -0.003895 0.000214 11 C 0.002898 0.000373 0.001284 -0.000076 0.000943 0.000079 12 H 0.001429 0.000814 0.000243 0.000005 0.000256 -0.000008 13 H 0.002448 0.001140 0.000312 0.000004 0.000136 0.000009 14 H 0.001140 -0.004067 0.000057 0.000020 0.000177 -0.000002 15 C 0.000312 0.000057 -0.006430 0.004466 -0.005585 0.003751 16 H 0.000004 0.000020 0.004466 -0.002494 0.001162 0.000389 17 H 0.000136 0.000177 -0.005585 0.001162 -0.000588 0.001809 18 H 0.000009 -0.000002 0.003751 0.000389 0.001809 -0.003561 19 O -0.000872 -0.000794 -0.006297 0.000461 0.001540 -0.002445 20 O 0.001259 0.000317 -0.006016 0.000521 -0.007728 0.002200 21 O -0.000495 0.000562 -0.000931 0.000062 -0.001247 0.000305 22 O 0.000007 0.000047 0.000024 0.000065 0.000151 -0.000051 23 H -0.000021 0.000025 -0.000081 0.000008 -0.000026 0.000004 19 20 21 22 23 1 H -0.001721 -0.000006 0.000647 -0.000488 0.000012 2 C 0.013371 -0.000565 -0.005220 0.002798 -0.000176 3 H 0.000341 0.000026 0.000131 0.000078 0.000055 4 H 0.011353 -0.001192 -0.001683 0.000811 -0.000022 5 C -0.008636 0.028077 -0.007856 -0.001781 -0.000649 6 C -0.073190 0.021145 -0.003465 0.004043 -0.000242 7 H 0.027300 -0.013535 0.008277 -0.002372 0.000701 8 C 0.007429 -0.005406 0.005619 -0.001213 0.000120 9 H 0.013899 -0.013822 0.001153 -0.000178 0.000005 10 H 0.006444 -0.005287 0.001783 -0.000465 0.000100 11 C -0.004178 0.002460 -0.001289 0.000246 -0.000106 12 H -0.000610 0.000558 -0.000477 0.000035 -0.000046 13 H -0.000872 0.001259 -0.000495 0.000007 -0.000021 14 H -0.000794 0.000317 0.000562 0.000047 0.000025 15 C -0.006297 -0.006016 -0.000931 0.000024 -0.000081 16 H 0.000461 0.000521 0.000062 0.000065 0.000008 17 H 0.001540 -0.007728 -0.001247 0.000151 -0.000026 18 H -0.002445 0.002200 0.000305 -0.000051 0.000004 19 O 0.493473 -0.178387 0.003278 -0.000616 0.000115 20 O -0.178387 0.872248 -0.001065 0.000218 0.000001 21 O 0.003278 -0.001065 0.006407 -0.001048 0.000193 22 O -0.000616 0.000218 -0.001048 -0.000118 -0.000139 23 H 0.000115 0.000001 0.000193 -0.000139 0.000072 Mulliken charges and spin densities: 1 2 1 H 0.250629 -0.001162 2 C -1.380755 0.011918 3 H 0.353808 0.000253 4 H 0.212260 0.005014 5 C 1.766695 -0.016876 6 C 0.700275 0.006749 7 H 0.495411 0.002160 8 C -0.611332 0.004206 9 H 0.379052 -0.004428 10 H 0.197280 -0.002127 11 C -1.130768 0.002227 12 H 0.273641 -0.000009 13 H 0.243666 -0.000075 14 H 0.267814 0.000074 15 C -1.335330 -0.004909 16 H 0.305448 0.000352 17 H 0.319428 -0.003531 18 H 0.175629 -0.000706 19 O -0.354429 0.301257 20 O -0.411025 0.696019 21 O -0.539430 0.003641 22 O -0.307766 0.000052 23 H 0.129799 -0.000097 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.564058 0.016022 5 C 1.766695 -0.016876 6 C 1.195686 0.008909 8 C -0.034999 -0.002349 11 C -0.345646 0.002216 15 C -0.534826 -0.008794 19 O -0.354429 0.301257 20 O -0.411025 0.696019 21 O -0.539430 0.003641 22 O -0.177967 -0.000045 Electronic spatial extent (au): = 1573.0709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1333 Y= 0.7734 Z= 0.2851 Tot= 2.2870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5219 YY= -63.7631 ZZ= -61.3730 XY= -3.9918 XZ= -5.2354 YZ= -2.4668 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0307 YY= -2.2104 ZZ= 0.1797 XY= -3.9918 XZ= -5.2354 YZ= -2.4668 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0495 YYY= 1.4502 ZZZ= -3.7504 XYY= 6.7426 XXY= 21.0088 XXZ= -2.0899 XZZ= 2.0712 YZZ= 2.2838 YYZ= -0.4207 XYZ= -1.7797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.0520 YYYY= -755.4135 ZZZZ= -263.7366 XXXY= 55.5135 XXXZ= -22.2699 YYYX= 20.4711 YYYZ= -5.6231 ZZZX= 4.1230 ZZZY= 0.3743 XXYY= -280.0493 XXZZ= -210.7345 YYZZ= -167.4468 XXYZ= -18.1836 YYXZ= -5.3657 ZZXY= 9.7945 N-N= 6.138774337932D+02 E-N=-2.485657222949D+03 KE= 5.340802507246D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.54716 -0.19524 -0.18251 2 C(13) 0.00220 2.46895 0.88098 0.82355 3 H(1) -0.00004 -0.18312 -0.06534 -0.06108 4 H(1) -0.00007 -0.31206 -0.11135 -0.10409 5 C(13) -0.00933 -10.48661 -3.74188 -3.49796 6 C(13) 0.01611 18.11591 6.46421 6.04282 7 H(1) -0.00015 -0.66758 -0.23821 -0.22268 8 C(13) 0.00283 3.17954 1.13454 1.06058 9 H(1) 0.00022 0.96758 0.34526 0.32275 10 H(1) -0.00008 -0.36909 -0.13170 -0.12311 11 C(13) 0.00070 0.78982 0.28183 0.26345 12 H(1) 0.00007 0.29099 0.10383 0.09707 13 H(1) 0.00000 0.01516 0.00541 0.00506 14 H(1) -0.00002 -0.09590 -0.03422 -0.03199 15 C(13) 0.00052 0.58287 0.20798 0.19442 16 H(1) -0.00046 -2.07549 -0.74059 -0.69231 17 H(1) -0.00016 -0.70819 -0.25270 -0.23623 18 H(1) 0.00014 0.62104 0.22160 0.20716 19 O(17) 0.04081 -24.73883 -8.82743 -8.25199 20 O(17) 0.03992 -24.19813 -8.63449 -8.07163 21 O(17) 0.00155 -0.94164 -0.33600 -0.31410 22 O(17) 0.00009 -0.05202 -0.01856 -0.01735 23 H(1) 0.00001 0.03830 0.01367 0.01278 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003174 0.006971 -0.003798 2 Atom -0.005138 0.011816 -0.006677 3 Atom -0.001764 0.003620 -0.001856 4 Atom -0.004292 0.009183 -0.004891 5 Atom 0.000669 0.002322 -0.002991 6 Atom 0.022543 -0.008910 -0.013634 7 Atom 0.008077 -0.004147 -0.003930 8 Atom 0.010942 -0.006485 -0.004458 9 Atom 0.014970 -0.006600 -0.008371 10 Atom 0.002583 -0.002901 0.000318 11 Atom 0.004877 -0.002338 -0.002540 12 Atom 0.002203 -0.001005 -0.001198 13 Atom 0.003191 -0.001624 -0.001567 14 Atom 0.002018 -0.000732 -0.001287 15 Atom -0.007770 -0.004670 0.012440 16 Atom -0.001951 -0.000831 0.002782 17 Atom -0.005900 -0.006393 0.012293 18 Atom -0.005209 -0.000105 0.005314 19 Atom 0.985733 -0.488118 -0.497614 20 Atom 1.784061 -0.867729 -0.916332 21 Atom 0.018391 -0.009771 -0.008621 22 Atom 0.001826 -0.000074 -0.001751 23 Atom 0.001024 -0.000081 -0.000942 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003649 -0.001033 -0.002760 2 Atom 0.005934 -0.000096 0.000454 3 Atom 0.002097 0.000627 0.001836 4 Atom -0.002125 -0.000302 0.002203 5 Atom 0.005230 0.006309 0.007672 6 Atom -0.004604 0.002156 0.001065 7 Atom 0.005013 -0.003594 -0.000659 8 Atom 0.001013 0.006485 -0.000014 9 Atom -0.005479 0.008721 -0.002427 10 Atom -0.000065 0.004288 -0.000260 11 Atom -0.001254 0.000026 0.000033 12 Atom 0.000027 0.000481 0.000071 13 Atom -0.000902 -0.000905 0.000185 14 Atom -0.001189 0.000605 -0.000284 15 Atom 0.003830 0.000120 0.005682 16 Atom 0.001675 0.002305 0.003496 17 Atom 0.001261 0.005999 0.003578 18 Atom -0.001336 -0.001886 0.007240 19 Atom -0.796286 -0.743215 0.378635 20 Atom -1.459943 -1.347961 0.611731 21 Atom 0.004732 0.011580 0.000362 22 Atom 0.002659 0.000132 0.001020 23 Atom 0.001337 -0.000031 -0.000056 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.436 -0.869 -0.813 0.5582 0.0219 0.8294 1 H(1) Bbb -0.0043 -2.277 -0.812 -0.759 0.7732 -0.3763 -0.5104 Bcc 0.0088 4.713 1.682 1.572 0.3010 0.9262 -0.2270 Baa -0.0071 -0.956 -0.341 -0.319 0.8445 -0.2755 0.4593 2 C(13) Bbb -0.0066 -0.881 -0.314 -0.294 -0.4434 0.1212 0.8881 Bcc 0.0137 1.838 0.656 0.613 0.3004 0.9536 0.0198 Baa -0.0025 -1.326 -0.473 -0.442 0.9404 -0.3369 0.0460 3 H(1) Bbb -0.0024 -1.288 -0.459 -0.429 -0.1348 -0.2453 0.9600 Bcc 0.0049 2.613 0.933 0.872 0.3122 0.9090 0.2761 Baa -0.0052 -2.790 -0.995 -0.931 -0.0364 -0.1563 0.9870 4 H(1) Bbb -0.0046 -2.463 -0.879 -0.822 0.9880 0.1427 0.0590 Bcc 0.0098 5.253 1.874 1.752 -0.1501 0.9773 0.1492 Baa -0.0092 -1.231 -0.439 -0.411 -0.3205 -0.4206 0.8488 5 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 0.7733 -0.6336 -0.0220 Bcc 0.0130 1.741 0.621 0.581 0.5470 0.6493 0.5283 Baa -0.0141 -1.898 -0.677 -0.633 -0.0907 -0.2746 0.9573 6 C(13) Bbb -0.0092 -1.230 -0.439 -0.410 0.1188 0.9514 0.2841 Bcc 0.0233 3.128 1.116 1.043 0.9888 -0.1395 0.0537 Baa -0.0062 -3.298 -1.177 -1.100 -0.3904 0.8397 -0.3775 7 H(1) Bbb -0.0046 -2.441 -0.871 -0.814 0.0800 0.4394 0.8947 Bcc 0.0108 5.739 2.048 1.914 0.9172 0.3191 -0.2387 Baa -0.0071 -0.948 -0.338 -0.316 -0.3090 0.5568 0.7710 8 C(13) Bbb -0.0063 -0.844 -0.301 -0.281 0.1535 0.8293 -0.5374 Bcc 0.0134 1.792 0.639 0.598 0.9386 0.0477 0.3417 Baa -0.0114 -6.063 -2.163 -2.022 -0.2802 0.1601 0.9465 9 H(1) Bbb -0.0079 -4.206 -1.501 -1.403 0.2628 0.9611 -0.0848 Bcc 0.0192 10.269 3.664 3.425 0.9233 -0.2250 0.3113 Baa -0.0031 -1.662 -0.593 -0.554 -0.4671 0.6201 0.6303 10 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.3935 0.7842 -0.4798 Bcc 0.0059 3.143 1.121 1.048 0.7918 -0.0239 0.6103 Baa -0.0026 -0.346 -0.124 -0.116 0.1269 0.7409 -0.6595 11 C(13) Bbb -0.0025 -0.337 -0.120 -0.112 0.1078 0.6506 0.7517 Bcc 0.0051 0.683 0.244 0.228 0.9860 -0.1665 0.0027 Baa -0.0013 -0.683 -0.244 -0.228 -0.1310 -0.2358 0.9629 12 H(1) Bbb -0.0010 -0.528 -0.188 -0.176 -0.0433 0.9717 0.2320 Bcc 0.0023 1.211 0.432 0.404 0.9904 0.0113 0.1375 Baa -0.0018 -0.958 -0.342 -0.319 0.1121 0.9408 -0.3199 13 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 0.2243 0.2897 0.9305 Bcc 0.0035 1.879 0.670 0.627 0.9681 -0.1760 -0.1785 Baa -0.0014 -0.755 -0.269 -0.252 -0.0774 0.2658 0.9609 14 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 0.3779 0.8997 -0.2184 Bcc 0.0026 1.375 0.490 0.458 0.9226 -0.3462 0.1701 Baa -0.0108 -1.451 -0.518 -0.484 0.7725 -0.6178 0.1470 15 C(13) Bbb -0.0034 -0.458 -0.163 -0.153 0.6325 0.7276 -0.2655 Bcc 0.0142 1.909 0.681 0.637 0.0571 0.2981 0.9528 Baa -0.0032 -1.700 -0.606 -0.567 -0.6771 0.7184 -0.1594 16 H(1) Bbb -0.0027 -1.467 -0.523 -0.489 0.6531 0.4869 -0.5800 Bcc 0.0059 3.166 1.130 1.056 0.3391 0.4968 0.7989 Baa -0.0077 -4.133 -1.475 -1.379 0.9390 -0.2496 -0.2365 17 H(1) Bbb -0.0070 -3.748 -1.338 -1.250 0.1935 0.9522 -0.2364 Bcc 0.0148 7.881 2.812 2.629 0.2842 0.1762 0.9424 Baa -0.0055 -2.959 -1.056 -0.987 0.9882 0.1254 0.0881 18 H(1) Bbb -0.0051 -2.734 -0.976 -0.912 -0.0523 0.8161 -0.5755 Bcc 0.0107 5.694 2.032 1.899 -0.1440 0.5641 0.8130 Baa -0.8747 63.290 22.583 21.111 0.1003 0.7939 -0.5997 19 O(17) Bbb -0.7812 56.527 20.170 18.855 0.5143 0.4746 0.7143 Bcc 1.6559 -119.817 -42.754 -39.967 0.8517 -0.3800 -0.3608 Baa -1.5180 109.844 39.195 36.640 0.2901 0.9150 -0.2803 20 O(17) Bbb -1.4730 106.588 38.033 35.554 0.4305 0.1368 0.8921 Bcc 2.9911 -216.432 -77.228 -72.194 0.8547 -0.3795 -0.3543 Baa -0.0135 0.973 0.347 0.325 -0.3654 0.3865 0.8468 21 O(17) Bbb -0.0099 0.713 0.254 0.238 0.0152 0.9121 -0.4097 Bcc 0.0233 -1.686 -0.602 -0.563 0.9307 0.1369 0.3391 Baa -0.0026 0.192 0.068 0.064 0.3613 -0.6415 0.6767 22 O(17) Bbb -0.0011 0.082 0.029 0.028 -0.4772 0.4963 0.7252 Bcc 0.0038 -0.274 -0.098 -0.091 0.8011 0.5849 0.1268 Baa -0.0010 -0.530 -0.189 -0.177 -0.4703 0.7212 0.5086 23 H(1) Bbb -0.0009 -0.494 -0.176 -0.165 0.2972 -0.4132 0.8608 Bcc 0.0019 1.024 0.365 0.341 0.8310 0.5560 -0.0201 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.9104713 796,-1.9354057096,-1.4380629244\C,1.2120700751,-1.7950490473,-0.401418 0371\H,0.6609341301,-2.5036327691,0.2117644368\H,2.2773753086,-2.00329 78855,-0.3116851073\C,0.9306427671,-0.3775737998,0.064098603\C,-0.5475 947896,0.0201419848,-0.1708964114\H,-0.7401657943,-0.0366612126,-1.244 9891055\C,-0.9379179837,1.3951005167,0.3521027086\H,-0.1584884904,2.10 61967827,0.0817010067\H,-0.9637370022,1.3581068328,1.4427224448\C,-2.2 852202228,1.8566839733,-0.1861988045\H,-3.0758451839,1.154890515,0.079 2293816\H,-2.2609593332,1.9487696577,-1.2732100658\H,-2.552892902,2.82 97279037,0.2236354593\C,1.3955820262,-0.1506509427,1.4863180641\H,0.76 15427769,-0.7352993943,2.1517466598\H,1.3374374366,0.895503042,1.77097 18482\H,2.4255187704,-0.4847828806,1.604059485\O,1.7222680308,0.433372 1748,-0.8905422921\O,2.0659825397,1.6112418442,-0.468019304\O,-1.41782 40863,-0.8985044504,0.4886220146\O,-1.7136732477,-1.9936064656,-0.3745 140196\H,-2.6374772049,-1.8187246703,-0.5809050407\\Version=EM64L-G09R evD.01\State=2-A\HF=-537.1802878\S2=0.754713\S2-1=0.\S2A=0.750015\RMSD =5.731e-09\RMSF=9.191e-06\Dipole=-0.840206,-0.3019111,0.1118391\Quadru pole=1.5011018,-1.6426288,0.1415271,-2.9981793,3.8797803,1.8148326\PG= C01 [X(C6H13O4)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 4 days 17 hours 50 minutes 35.3 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 01:11:56 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: "23-mhp-avtz-16ooh-p14.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.9104713796,-1.9354057096,-1.4380629244 C,0,1.2120700751,-1.7950490473,-0.4014180371 H,0,0.6609341301,-2.5036327691,0.2117644368 H,0,2.2773753086,-2.0032978855,-0.3116851073 C,0,0.9306427671,-0.3775737998,0.064098603 C,0,-0.5475947896,0.0201419848,-0.1708964114 H,0,-0.7401657943,-0.0366612126,-1.2449891055 C,0,-0.9379179837,1.3951005167,0.3521027086 H,0,-0.1584884904,2.1061967827,0.0817010067 H,0,-0.9637370022,1.3581068328,1.4427224448 C,0,-2.2852202228,1.8566839733,-0.1861988045 H,0,-3.0758451839,1.154890515,0.0792293816 H,0,-2.2609593332,1.9487696577,-1.2732100658 H,0,-2.552892902,2.8297279037,0.2236354593 C,0,1.3955820262,-0.1506509427,1.4863180641 H,0,0.7615427769,-0.7352993943,2.1517466598 H,0,1.3374374366,0.895503042,1.7709718482 H,0,2.4255187704,-0.4847828806,1.604059485 O,0,1.7222680308,0.4333721748,-0.8905422921 O,0,2.0659825397,1.6112418442,-0.468019304 O,0,-1.4178240863,-0.8985044504,0.4886220146 O,0,-1.7136732477,-1.9936064656,-0.3745140196 H,0,-2.6374772049,-1.8187246703,-0.5809050407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0871 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5183 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5487 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5134 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4818 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.522 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4269 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5225 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.09 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2977 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4254 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2157 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9504 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1591 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9514 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.9752 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5448 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.725 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.7884 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.3795 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.4106 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.7611 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.0544 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6988 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 115.1278 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.2819 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.8494 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.2628 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 105.4486 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.7221 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.5897 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.2927 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.6848 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.3378 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 110.0355 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.1361 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.9849 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.8097 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.2432 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.7763 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.7521 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 108.3471 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.9873 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.249 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 109.015 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6456 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5354 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 115.3711 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.9566 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 100.9204 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.9862 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.7066 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.7701 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.8377 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.4695 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.5939 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.4452 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.2476 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.6889 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -60.946 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 176.1421 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 56.9987 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 171.6151 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 48.7031 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -70.4402 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 49.6791 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -73.2328 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 167.6238 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -68.5202 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 171.2087 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 50.2542 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 58.8856 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -61.3854 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.66 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 177.8218 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 57.5507 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.4038 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -156.0046 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 86.8844 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -36.5527 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 44.2676 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -71.4428 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 166.6496 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -77.4894 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 166.8002 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 44.8926 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 166.0602 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 50.3498 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -71.5578 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -88.335 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 29.2621 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 146.7887 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 58.6693 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -61.845 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 178.4771 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) -179.8686 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 59.6171 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -60.0608 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -62.4112 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 177.0744 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 57.3965 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) -109.2682 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 0.910471 -1.935406 -1.438063 2 6 0 1.212070 -1.795049 -0.401418 3 1 0 0.660934 -2.503633 0.211764 4 1 0 2.277375 -2.003298 -0.311685 5 6 0 0.930643 -0.377574 0.064099 6 6 0 -0.547595 0.020142 -0.170896 7 1 0 -0.740166 -0.036661 -1.244989 8 6 0 -0.937918 1.395101 0.352103 9 1 0 -0.158488 2.106197 0.081701 10 1 0 -0.963737 1.358107 1.442722 11 6 0 -2.285220 1.856684 -0.186199 12 1 0 -3.075845 1.154891 0.079229 13 1 0 -2.260959 1.948770 -1.273210 14 1 0 -2.552893 2.829728 0.223635 15 6 0 1.395582 -0.150651 1.486318 16 1 0 0.761543 -0.735299 2.151747 17 1 0 1.337437 0.895503 1.770972 18 1 0 2.425519 -0.484783 1.604059 19 8 0 1.722268 0.433372 -0.890542 20 8 0 2.065983 1.611242 -0.468019 21 8 0 -1.417824 -0.898504 0.488622 22 8 0 -1.713673 -1.993606 -0.374514 23 1 0 -2.637477 -1.818725 -0.580905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088712 0.000000 3 H 1.762691 1.087122 0.000000 4 H 1.772502 1.089172 1.771219 0.000000 5 C 2.164194 1.518270 2.148179 2.144267 0.000000 6 C 2.748788 2.538598 2.824254 3.477727 1.548737 7 H 2.523314 2.759486 3.189226 3.720789 2.149775 8 C 4.208742 3.920114 4.216176 4.725234 2.591687 9 H 4.448248 4.163118 4.683898 4.793342 2.712127 10 H 4.760127 4.251751 4.366675 4.988166 2.915796 11 C 5.114641 5.060881 5.277363 5.977665 3.923816 12 H 5.267146 5.226795 5.231241 6.227675 4.289595 13 H 5.017167 5.180553 5.528698 6.094247 4.169723 14 H 6.120673 5.996182 6.226842 6.853918 4.737854 15 C 3.460157 2.510233 2.775017 2.728127 1.513397 16 H 3.788030 2.800838 2.626910 3.158174 2.124815 17 H 4.300494 3.460356 3.800383 3.691069 2.167861 18 H 3.695157 2.685367 3.021258 2.449063 2.148867 19 O 2.563182 2.337821 3.311723 2.565264 1.481770 20 O 3.854205 3.512324 4.400961 3.624090 2.351071 21 O 3.195033 2.917586 2.640894 3.938979 2.442721 22 O 2.832077 2.932597 2.498521 3.991555 3.129912 23 H 3.651886 3.853802 3.460772 4.925680 3.901849 6 7 8 9 10 6 C 0.000000 7 H 1.092696 0.000000 8 C 1.521970 2.154008 0.000000 9 H 2.137015 2.586561 1.089167 0.000000 10 H 2.137075 3.036306 1.091552 1.749412 0.000000 11 C 2.528332 2.663266 1.522515 2.158012 2.155987 12 H 2.782493 2.937473 2.168616 3.068544 2.522184 13 H 2.805409 2.501109 2.167632 2.506183 3.067239 14 H 3.474284 3.695812 2.163979 2.505357 2.485409 15 C 2.559583 3.469071 3.020102 3.079196 2.800828 16 H 2.771138 3.779026 3.265806 3.633957 2.803864 17 H 2.844373 3.779072 2.727642 2.560705 2.370054 18 H 3.499260 4.282458 4.051427 3.963312 3.861260 19 O 2.416801 2.531826 3.089608 2.698304 3.676123 20 O 3.074194 3.345704 3.121336 2.344236 3.590851 21 O 1.426946 2.051195 2.347248 3.283251 2.491746 22 O 2.335890 2.352675 3.551493 4.408528 3.885709 23 H 2.813742 2.686363 3.753355 4.689290 4.121739 11 12 13 14 15 11 C 0.000000 12 H 1.089979 0.000000 13 H 1.091175 1.767307 0.000000 14 H 1.089232 1.760515 1.761210 0.000000 15 C 4.513869 4.866004 5.039133 5.105632 0.000000 16 H 4.633264 4.753282 5.298120 5.235696 1.089319 17 H 4.228242 4.733533 4.829583 4.611957 1.085747 18 H 5.556847 5.939583 6.013646 6.138089 1.089163 19 O 4.310670 4.948023 4.278898 5.026024 2.469265 20 O 4.367222 5.190966 4.414146 4.826707 2.715352 21 O 2.966281 2.670780 3.452810 3.906189 3.077326 22 O 3.897033 3.460409 4.080381 4.932203 4.065298 23 H 3.713288 3.077390 3.849034 4.718321 4.829229 16 17 18 19 20 16 H 0.000000 17 H 1.770921 0.000000 18 H 1.769615 1.765494 0.000000 19 O 3.397692 2.728611 2.749656 0.000000 20 O 3.751132 2.460923 2.969191 1.297707 0.000000 21 O 2.746317 3.529072 4.023264 3.679153 4.398966 22 O 3.753934 4.717980 4.829515 4.238184 5.223933 23 H 4.493833 5.357080 5.673394 4.916828 5.822366 21 22 23 21 O 0.000000 22 O 1.425405 0.000000 23 H 1.865006 0.962598 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 -0.921700 1.936342 -1.420968 2 6 0 -1.221082 1.789028 -0.384646 3 1 0 -0.671483 2.496104 0.231648 4 1 0 -2.286979 1.992929 -0.291998 5 6 0 -0.933801 0.369959 0.072362 6 6 0 0.545466 -0.021095 -0.167294 7 1 0 0.736059 0.042487 -1.241359 8 6 0 0.941584 -1.397582 0.347259 9 1 0 0.164268 -2.109935 0.074098 10 1 0 0.969069 -1.366678 1.438028 11 6 0 2.289645 -1.851255 -0.195846 12 1 0 3.078183 -1.148136 0.072271 13 1 0 2.263922 -1.937265 -1.283322 14 1 0 2.561485 -2.825636 0.208024 15 6 0 -1.395576 0.133307 1.494026 16 1 0 -0.762543 0.716453 2.161728 17 1 0 -1.333206 -0.914227 1.772645 18 1 0 -2.426510 0.463057 1.615339 19 8 0 -1.724083 -0.438407 -0.885574 20 8 0 -2.062869 -1.619882 -0.469181 21 8 0 1.413478 0.896925 0.496007 22 8 0 1.703970 1.997959 -0.361382 23 1 0 2.628054 1.827576 -0.570267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5212740 1.1419091 0.7985216 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 613.8934535657 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 = 613.8774337932 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p14.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= 0.5024 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) = -537.180287828 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.14560596D+03 **** Warning!!: The largest beta MO coefficient is 0.13844963D+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= 7.62D+01 1.11D+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= 1.08D+01 4.11D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.56D-01 8.48D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-02 1.29D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-04 1.46D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-06 8.36D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.64D-08 8.95D-06. 49 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.65D-10 8.95D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.61D-12 8.92D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.56D-14 8.02D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 9.35D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 541 with 72 vectors. Isotropic polarizability for W= 0.000000 94.30 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 -- -19.36964 -19.32510 -19.32189 -19.31919 -10.36345 Alpha occ. eigenvalues -- -10.35334 -10.29139 -10.28267 -10.28160 -10.28041 Alpha occ. eigenvalues -- -1.30471 -1.24806 -1.03789 -0.99008 -0.88961 Alpha occ. eigenvalues -- -0.86895 -0.80161 -0.78674 -0.70712 -0.67560 Alpha occ. eigenvalues -- -0.64546 -0.62054 -0.59949 -0.58272 -0.56992 Alpha occ. eigenvalues -- -0.54483 -0.53772 -0.53089 -0.50238 -0.49284 Alpha occ. eigenvalues -- -0.48349 -0.47570 -0.46228 -0.45128 -0.44224 Alpha occ. eigenvalues -- -0.43713 -0.42059 -0.40499 -0.37421 -0.36260 Alpha occ. eigenvalues -- -0.34919 Alpha virt. eigenvalues -- 0.02722 0.03483 0.03614 0.04230 0.05023 Alpha virt. eigenvalues -- 0.05320 0.05706 0.05901 0.07027 0.07593 Alpha virt. eigenvalues -- 0.07640 0.07979 0.09029 0.09627 0.09720 Alpha virt. eigenvalues -- 0.10574 0.11140 0.11607 0.12279 0.12461 Alpha virt. eigenvalues -- 0.12635 0.12919 0.13151 0.13767 0.14368 Alpha virt. eigenvalues -- 0.14583 0.14689 0.15046 0.15876 0.16356 Alpha virt. eigenvalues -- 0.16829 0.17529 0.17732 0.18430 0.18699 Alpha virt. eigenvalues -- 0.19164 0.19472 0.19707 0.20484 0.21016 Alpha virt. eigenvalues -- 0.21423 0.22209 0.22586 0.22804 0.23195 Alpha virt. eigenvalues -- 0.23538 0.24362 0.24606 0.25014 0.25402 Alpha virt. eigenvalues -- 0.26248 0.26483 0.26868 0.27470 0.28128 Alpha virt. eigenvalues -- 0.28299 0.28863 0.29215 0.29445 0.29739 Alpha virt. eigenvalues -- 0.30375 0.30589 0.31154 0.31284 0.32196 Alpha virt. eigenvalues -- 0.33315 0.33352 0.33538 0.33766 0.34538 Alpha virt. eigenvalues -- 0.35496 0.35632 0.35729 0.36204 0.36961 Alpha virt. eigenvalues -- 0.37219 0.37787 0.38480 0.38556 0.38644 Alpha virt. eigenvalues -- 0.39143 0.39698 0.40300 0.40692 0.41002 Alpha virt. eigenvalues -- 0.41333 0.41931 0.42089 0.42381 0.42601 Alpha virt. eigenvalues -- 0.42988 0.43473 0.44326 0.44856 0.45344 Alpha virt. eigenvalues -- 0.45532 0.45919 0.46282 0.46961 0.47380 Alpha virt. eigenvalues -- 0.47850 0.48190 0.48793 0.49141 0.49322 Alpha virt. eigenvalues -- 0.49738 0.50051 0.50910 0.51101 0.51439 Alpha virt. eigenvalues -- 0.52464 0.53013 0.53488 0.53652 0.54163 Alpha virt. eigenvalues -- 0.54769 0.55458 0.55760 0.55965 0.56259 Alpha virt. eigenvalues -- 0.57093 0.57754 0.58100 0.58799 0.59012 Alpha virt. eigenvalues -- 0.59411 0.59686 0.60206 0.61177 0.62279 Alpha virt. eigenvalues -- 0.62658 0.63124 0.63447 0.63559 0.64820 Alpha virt. eigenvalues -- 0.65074 0.65340 0.67387 0.67566 0.67876 Alpha virt. eigenvalues -- 0.68428 0.69804 0.70081 0.70710 0.71576 Alpha virt. eigenvalues -- 0.72977 0.73295 0.73483 0.74632 0.74941 Alpha virt. eigenvalues -- 0.75162 0.75703 0.76309 0.77036 0.77543 Alpha virt. eigenvalues -- 0.78074 0.79219 0.80126 0.80235 0.80929 Alpha virt. eigenvalues -- 0.81289 0.82011 0.82505 0.83410 0.83571 Alpha virt. eigenvalues -- 0.84046 0.84521 0.85056 0.86065 0.86438 Alpha virt. eigenvalues -- 0.86639 0.86890 0.87861 0.88607 0.88879 Alpha virt. eigenvalues -- 0.89928 0.90699 0.90906 0.91700 0.91980 Alpha virt. eigenvalues -- 0.92088 0.93002 0.93319 0.93922 0.94195 Alpha virt. eigenvalues -- 0.94756 0.95289 0.95593 0.96051 0.96916 Alpha virt. eigenvalues -- 0.97957 0.98152 0.98563 0.98968 0.99299 Alpha virt. eigenvalues -- 1.00351 1.01429 1.01941 1.02285 1.02491 Alpha virt. eigenvalues -- 1.03221 1.03394 1.04150 1.05292 1.05707 Alpha virt. eigenvalues -- 1.06022 1.06763 1.06902 1.07428 1.08308 Alpha virt. eigenvalues -- 1.09110 1.09852 1.10813 1.11302 1.11493 Alpha virt. eigenvalues -- 1.12233 1.12896 1.13460 1.13887 1.14698 Alpha virt. eigenvalues -- 1.15151 1.15787 1.16607 1.16679 1.17798 Alpha virt. eigenvalues -- 1.17938 1.18769 1.20471 1.21019 1.21440 Alpha virt. eigenvalues -- 1.21701 1.22437 1.23204 1.24563 1.25622 Alpha virt. eigenvalues -- 1.26344 1.26849 1.27074 1.27639 1.28685 Alpha virt. eigenvalues -- 1.29143 1.29268 1.30121 1.31134 1.31672 Alpha virt. eigenvalues -- 1.31994 1.32667 1.33611 1.34106 1.35149 Alpha virt. eigenvalues -- 1.36269 1.36790 1.37669 1.37777 1.39206 Alpha virt. eigenvalues -- 1.39492 1.40631 1.41214 1.42338 1.43177 Alpha virt. eigenvalues -- 1.44142 1.44229 1.44511 1.45535 1.46746 Alpha virt. eigenvalues -- 1.47363 1.47816 1.48560 1.49405 1.49986 Alpha virt. eigenvalues -- 1.50382 1.50595 1.51800 1.52298 1.52558 Alpha virt. eigenvalues -- 1.53833 1.54839 1.55251 1.55981 1.56357 Alpha virt. eigenvalues -- 1.56788 1.58230 1.58473 1.58739 1.58911 Alpha virt. eigenvalues -- 1.59484 1.60126 1.60977 1.61474 1.62206 Alpha virt. eigenvalues -- 1.62823 1.63329 1.64381 1.65045 1.65334 Alpha virt. eigenvalues -- 1.65988 1.66309 1.67424 1.67901 1.68519 Alpha virt. eigenvalues -- 1.68613 1.70065 1.71058 1.71694 1.71795 Alpha virt. eigenvalues -- 1.72662 1.73394 1.74579 1.75255 1.76255 Alpha virt. eigenvalues -- 1.76724 1.77168 1.78010 1.78568 1.79306 Alpha virt. eigenvalues -- 1.79801 1.80561 1.80877 1.82023 1.83088 Alpha virt. eigenvalues -- 1.83779 1.85209 1.86142 1.86333 1.86609 Alpha virt. eigenvalues -- 1.86975 1.88549 1.88704 1.89899 1.90660 Alpha virt. eigenvalues -- 1.90973 1.91787 1.92652 1.93383 1.94370 Alpha virt. eigenvalues -- 1.95794 1.96630 1.96916 1.98032 1.98835 Alpha virt. eigenvalues -- 1.98872 1.99634 2.01428 2.02359 2.03276 Alpha virt. eigenvalues -- 2.03810 2.04498 2.05273 2.06612 2.07474 Alpha virt. eigenvalues -- 2.08061 2.09466 2.09652 2.10785 2.12571 Alpha virt. eigenvalues -- 2.13233 2.13614 2.14457 2.15372 2.16451 Alpha virt. eigenvalues -- 2.16887 2.18304 2.19630 2.19765 2.20649 Alpha virt. eigenvalues -- 2.22292 2.22614 2.24529 2.24576 2.24962 Alpha virt. eigenvalues -- 2.25212 2.25881 2.27543 2.28133 2.29067 Alpha virt. eigenvalues -- 2.30186 2.31991 2.32563 2.33322 2.34027 Alpha virt. eigenvalues -- 2.35244 2.36733 2.37787 2.38015 2.38949 Alpha virt. eigenvalues -- 2.40540 2.42457 2.43584 2.44850 2.45151 Alpha virt. eigenvalues -- 2.45716 2.48360 2.48783 2.49371 2.50252 Alpha virt. eigenvalues -- 2.53510 2.54664 2.54987 2.56385 2.57999 Alpha virt. eigenvalues -- 2.58994 2.60555 2.61305 2.62879 2.63868 Alpha virt. eigenvalues -- 2.65088 2.67317 2.69405 2.69992 2.70898 Alpha virt. eigenvalues -- 2.72585 2.73776 2.76560 2.78427 2.80628 Alpha virt. eigenvalues -- 2.81360 2.83558 2.84841 2.86882 2.89889 Alpha virt. eigenvalues -- 2.90536 2.91826 2.94636 2.95670 2.97491 Alpha virt. eigenvalues -- 2.99946 3.00467 3.02637 3.04744 3.06771 Alpha virt. eigenvalues -- 3.09662 3.10096 3.12121 3.15009 3.17485 Alpha virt. eigenvalues -- 3.17992 3.18523 3.20312 3.24011 3.25744 Alpha virt. eigenvalues -- 3.27981 3.28237 3.29831 3.30306 3.32469 Alpha virt. eigenvalues -- 3.34285 3.36231 3.37002 3.38610 3.39386 Alpha virt. eigenvalues -- 3.40263 3.41851 3.42611 3.43215 3.46104 Alpha virt. eigenvalues -- 3.46461 3.47295 3.48310 3.49603 3.50503 Alpha virt. eigenvalues -- 3.51219 3.52998 3.53903 3.54541 3.55131 Alpha virt. eigenvalues -- 3.57288 3.58689 3.59096 3.59613 3.60950 Alpha virt. eigenvalues -- 3.62703 3.63956 3.64112 3.65795 3.67421 Alpha virt. eigenvalues -- 3.67648 3.68384 3.69180 3.70127 3.70716 Alpha virt. eigenvalues -- 3.72374 3.73038 3.73729 3.74423 3.75588 Alpha virt. eigenvalues -- 3.75657 3.76708 3.77299 3.77991 3.79340 Alpha virt. eigenvalues -- 3.81159 3.82669 3.83915 3.85327 3.86255 Alpha virt. eigenvalues -- 3.86964 3.89267 3.90213 3.92015 3.93163 Alpha virt. eigenvalues -- 3.93826 3.94314 3.94962 3.96287 3.96649 Alpha virt. eigenvalues -- 3.99682 4.00142 4.01298 4.02920 4.04095 Alpha virt. eigenvalues -- 4.05043 4.06658 4.07004 4.07732 4.08323 Alpha virt. eigenvalues -- 4.10359 4.10810 4.12059 4.14222 4.15533 Alpha virt. eigenvalues -- 4.16540 4.16803 4.18080 4.19408 4.20853 Alpha virt. eigenvalues -- 4.21020 4.23145 4.23913 4.24967 4.25914 Alpha virt. eigenvalues -- 4.27722 4.29630 4.31317 4.32633 4.32916 Alpha virt. eigenvalues -- 4.34316 4.35075 4.36438 4.36644 4.38062 Alpha virt. eigenvalues -- 4.40713 4.42914 4.43509 4.43681 4.44371 Alpha virt. eigenvalues -- 4.45637 4.47483 4.50004 4.51363 4.53280 Alpha virt. eigenvalues -- 4.53869 4.54636 4.57199 4.57688 4.59715 Alpha virt. eigenvalues -- 4.60310 4.61719 4.62416 4.63425 4.63856 Alpha virt. eigenvalues -- 4.65015 4.67327 4.68157 4.68480 4.70317 Alpha virt. eigenvalues -- 4.71969 4.73869 4.74645 4.76507 4.77041 Alpha virt. eigenvalues -- 4.77552 4.78158 4.81425 4.83366 4.85932 Alpha virt. eigenvalues -- 4.88019 4.88582 4.90502 4.91995 4.93523 Alpha virt. eigenvalues -- 4.94374 4.95591 4.96561 4.98418 5.00288 Alpha virt. eigenvalues -- 5.01257 5.02805 5.03768 5.04657 5.05398 Alpha virt. eigenvalues -- 5.06858 5.08850 5.09771 5.10528 5.11709 Alpha virt. eigenvalues -- 5.14760 5.15465 5.16610 5.17680 5.19947 Alpha virt. eigenvalues -- 5.21787 5.22009 5.23512 5.23836 5.25438 Alpha virt. eigenvalues -- 5.26775 5.27333 5.29850 5.30242 5.33446 Alpha virt. eigenvalues -- 5.34062 5.35995 5.36173 5.37762 5.40902 Alpha virt. eigenvalues -- 5.43356 5.43865 5.46364 5.47998 5.48935 Alpha virt. eigenvalues -- 5.49468 5.54208 5.55825 5.57839 5.59704 Alpha virt. eigenvalues -- 5.60582 5.61162 5.64426 5.68750 5.70412 Alpha virt. eigenvalues -- 5.71541 5.75268 5.79110 5.80798 5.81992 Alpha virt. eigenvalues -- 5.86838 5.88130 5.88822 5.91891 5.94954 Alpha virt. eigenvalues -- 5.95884 5.96204 5.99770 6.01813 6.04108 Alpha virt. eigenvalues -- 6.04763 6.06712 6.10580 6.12583 6.13381 Alpha virt. eigenvalues -- 6.15046 6.22181 6.28682 6.29430 6.30199 Alpha virt. eigenvalues -- 6.33984 6.37053 6.39715 6.44212 6.47333 Alpha virt. eigenvalues -- 6.49950 6.51339 6.52581 6.55411 6.56577 Alpha virt. eigenvalues -- 6.60396 6.61949 6.63687 6.66287 6.67461 Alpha virt. eigenvalues -- 6.69161 6.70898 6.72872 6.75133 6.76620 Alpha virt. eigenvalues -- 6.77416 6.79723 6.82926 6.86070 6.89851 Alpha virt. eigenvalues -- 6.92254 6.94407 6.96105 7.00705 7.02269 Alpha virt. eigenvalues -- 7.05554 7.07369 7.07903 7.12971 7.14503 Alpha virt. eigenvalues -- 7.19327 7.22778 7.24388 7.28143 7.29503 Alpha virt. eigenvalues -- 7.32597 7.37587 7.46929 7.49805 7.55306 Alpha virt. eigenvalues -- 7.66303 7.73231 7.84678 7.89717 8.00397 Alpha virt. eigenvalues -- 8.23718 8.36266 8.44207 14.02307 15.57206 Alpha virt. eigenvalues -- 15.67326 16.15966 17.51603 17.74076 18.15493 Alpha virt. eigenvalues -- 18.24974 18.62070 19.71290 Beta occ. eigenvalues -- -19.36054 -19.32499 -19.32190 -19.30253 -10.36377 Beta occ. eigenvalues -- -10.35302 -10.29133 -10.28259 -10.28155 -10.28039 Beta occ. eigenvalues -- -1.27603 -1.24784 -1.03670 -0.96709 -0.88565 Beta occ. eigenvalues -- -0.85534 -0.80022 -0.78525 -0.70496 -0.66941 Beta occ. eigenvalues -- -0.64109 -0.61555 -0.57627 -0.57001 -0.56544 Beta occ. eigenvalues -- -0.53842 -0.53077 -0.50337 -0.49572 -0.49224 Beta occ. eigenvalues -- -0.47460 -0.47367 -0.45912 -0.45047 -0.43969 Beta occ. eigenvalues -- -0.43550 -0.41978 -0.39731 -0.36559 -0.34170 Beta virt. eigenvalues -- -0.02852 0.02724 0.03489 0.03634 0.04229 Beta virt. eigenvalues -- 0.05043 0.05324 0.05731 0.05912 0.07070 Beta virt. eigenvalues -- 0.07603 0.07643 0.07978 0.09039 0.09664 Beta virt. eigenvalues -- 0.09760 0.10593 0.11150 0.11644 0.12287 Beta virt. eigenvalues -- 0.12513 0.12674 0.12933 0.13248 0.13781 Beta virt. eigenvalues -- 0.14401 0.14657 0.14758 0.15090 0.15894 Beta virt. eigenvalues -- 0.16393 0.16841 0.17688 0.17915 0.18475 Beta virt. eigenvalues -- 0.18708 0.19187 0.19500 0.19724 0.20546 Beta virt. eigenvalues -- 0.21078 0.21463 0.22528 0.22665 0.22887 Beta virt. eigenvalues -- 0.23467 0.23643 0.24520 0.24753 0.25037 Beta virt. eigenvalues -- 0.25454 0.26294 0.26513 0.27006 0.27583 Beta virt. eigenvalues -- 0.28200 0.28364 0.28976 0.29219 0.29512 Beta virt. eigenvalues -- 0.29952 0.30467 0.30801 0.31252 0.31328 Beta virt. eigenvalues -- 0.32207 0.33350 0.33386 0.33600 0.33815 Beta virt. eigenvalues -- 0.34676 0.35539 0.35647 0.35860 0.36239 Beta virt. eigenvalues -- 0.36967 0.37225 0.37837 0.38497 0.38584 Beta virt. eigenvalues -- 0.38663 0.39192 0.39735 0.40312 0.40744 Beta virt. eigenvalues -- 0.41026 0.41345 0.41955 0.42142 0.42421 Beta virt. eigenvalues -- 0.42613 0.43014 0.43481 0.44351 0.44879 Beta virt. eigenvalues -- 0.45362 0.45537 0.45950 0.46321 0.46997 Beta virt. eigenvalues -- 0.47382 0.47882 0.48214 0.48829 0.49159 Beta virt. eigenvalues -- 0.49350 0.49740 0.50051 0.50911 0.51128 Beta virt. eigenvalues -- 0.51483 0.52477 0.53097 0.53548 0.53675 Beta virt. eigenvalues -- 0.54178 0.54815 0.55476 0.55764 0.55972 Beta virt. eigenvalues -- 0.56266 0.57129 0.57763 0.58170 0.58800 Beta virt. eigenvalues -- 0.59058 0.59446 0.59718 0.60254 0.61217 Beta virt. eigenvalues -- 0.62391 0.62677 0.63196 0.63469 0.63574 Beta virt. eigenvalues -- 0.64849 0.65149 0.65427 0.67409 0.67626 Beta virt. eigenvalues -- 0.67921 0.68476 0.69961 0.70127 0.70725 Beta virt. eigenvalues -- 0.71611 0.73023 0.73336 0.73517 0.74787 Beta virt. eigenvalues -- 0.75003 0.75205 0.75732 0.76364 0.77083 Beta virt. eigenvalues -- 0.77579 0.78091 0.79295 0.80188 0.80359 Beta virt. eigenvalues -- 0.80937 0.81428 0.82075 0.82567 0.83500 Beta virt. eigenvalues -- 0.83656 0.84175 0.84556 0.85131 0.86104 Beta virt. eigenvalues -- 0.86522 0.86756 0.86976 0.87915 0.88709 Beta virt. eigenvalues -- 0.88906 0.89988 0.90750 0.90980 0.91723 Beta virt. eigenvalues -- 0.92029 0.92168 0.93027 0.93415 0.94004 Beta virt. eigenvalues -- 0.94314 0.94829 0.95353 0.95610 0.96112 Beta virt. eigenvalues -- 0.96982 0.97995 0.98314 0.98592 0.99160 Beta virt. eigenvalues -- 0.99351 1.00401 1.01497 1.02043 1.02298 Beta virt. eigenvalues -- 1.02562 1.03252 1.03503 1.04243 1.05345 Beta virt. eigenvalues -- 1.05880 1.06134 1.06826 1.06951 1.07493 Beta virt. eigenvalues -- 1.08344 1.09144 1.09903 1.10874 1.11327 Beta virt. eigenvalues -- 1.11616 1.12288 1.12956 1.13492 1.13960 Beta virt. eigenvalues -- 1.14784 1.15166 1.15955 1.16651 1.16759 Beta virt. eigenvalues -- 1.17869 1.18007 1.18781 1.20556 1.21033 Beta virt. eigenvalues -- 1.21519 1.21741 1.22472 1.23236 1.24633 Beta virt. eigenvalues -- 1.25647 1.26374 1.26881 1.27105 1.27723 Beta virt. eigenvalues -- 1.28718 1.29154 1.29360 1.30183 1.31155 Beta virt. eigenvalues -- 1.31710 1.32031 1.32684 1.33629 1.34116 Beta virt. eigenvalues -- 1.35176 1.36344 1.36848 1.37746 1.37960 Beta virt. eigenvalues -- 1.39345 1.39546 1.40705 1.41288 1.42385 Beta virt. eigenvalues -- 1.43257 1.44205 1.44268 1.44771 1.45632 Beta virt. eigenvalues -- 1.46775 1.47388 1.47832 1.48725 1.49435 Beta virt. eigenvalues -- 1.50040 1.50424 1.50625 1.51873 1.52337 Beta virt. eigenvalues -- 1.52677 1.53931 1.54890 1.55296 1.56085 Beta virt. eigenvalues -- 1.56375 1.56911 1.58279 1.58596 1.58795 Beta virt. eigenvalues -- 1.58940 1.59528 1.60177 1.61028 1.61561 Beta virt. eigenvalues -- 1.62264 1.62856 1.63383 1.64452 1.65109 Beta virt. eigenvalues -- 1.65567 1.66019 1.66371 1.67516 1.67958 Beta virt. eigenvalues -- 1.68574 1.68691 1.70135 1.71132 1.71775 Beta virt. eigenvalues -- 1.71965 1.72705 1.73432 1.74678 1.75294 Beta virt. eigenvalues -- 1.76318 1.76884 1.77270 1.78203 1.78632 Beta virt. eigenvalues -- 1.79356 1.79863 1.80706 1.80948 1.82053 Beta virt. eigenvalues -- 1.83169 1.83861 1.85295 1.86231 1.86421 Beta virt. eigenvalues -- 1.86707 1.87007 1.88573 1.88776 1.90011 Beta virt. eigenvalues -- 1.90698 1.91103 1.91866 1.92762 1.93445 Beta virt. eigenvalues -- 1.94433 1.95865 1.96737 1.96977 1.98169 Beta virt. eigenvalues -- 1.98973 1.99050 1.99698 2.01509 2.02529 Beta virt. eigenvalues -- 2.03432 2.03949 2.04684 2.05479 2.06827 Beta virt. eigenvalues -- 2.07712 2.08200 2.09582 2.09821 2.10902 Beta virt. eigenvalues -- 2.12663 2.13336 2.13821 2.14621 2.15435 Beta virt. eigenvalues -- 2.16536 2.17220 2.18655 2.19741 2.19945 Beta virt. eigenvalues -- 2.21008 2.22397 2.23628 2.24622 2.24874 Beta virt. eigenvalues -- 2.25172 2.25396 2.26093 2.27743 2.28317 Beta virt. eigenvalues -- 2.29185 2.30663 2.32247 2.32942 2.33556 Beta virt. eigenvalues -- 2.34248 2.35547 2.36875 2.38018 2.38268 Beta virt. eigenvalues -- 2.39257 2.40842 2.42768 2.43822 2.45031 Beta virt. eigenvalues -- 2.45394 2.46032 2.48475 2.48920 2.49728 Beta virt. eigenvalues -- 2.50603 2.53835 2.54931 2.55128 2.56616 Beta virt. eigenvalues -- 2.58437 2.59203 2.60687 2.61632 2.63240 Beta virt. eigenvalues -- 2.64262 2.65262 2.67614 2.69608 2.70267 Beta virt. eigenvalues -- 2.71161 2.72833 2.74031 2.76866 2.78568 Beta virt. eigenvalues -- 2.80826 2.81606 2.83702 2.84999 2.87056 Beta virt. eigenvalues -- 2.89982 2.90914 2.92109 2.94941 2.95895 Beta virt. eigenvalues -- 2.97716 3.00069 3.00667 3.02787 3.04896 Beta virt. eigenvalues -- 3.07059 3.09883 3.10537 3.12328 3.15202 Beta virt. eigenvalues -- 3.17591 3.18107 3.18709 3.20571 3.24085 Beta virt. eigenvalues -- 3.25888 3.28271 3.28338 3.30008 3.30535 Beta virt. eigenvalues -- 3.32802 3.34931 3.36421 3.37199 3.38726 Beta virt. eigenvalues -- 3.39522 3.40333 3.41919 3.42739 3.43351 Beta virt. eigenvalues -- 3.46351 3.46635 3.47325 3.48351 3.49765 Beta virt. eigenvalues -- 3.50637 3.51449 3.53072 3.53971 3.54593 Beta virt. eigenvalues -- 3.55266 3.57340 3.58729 3.59135 3.59681 Beta virt. eigenvalues -- 3.61006 3.62785 3.64036 3.64200 3.65839 Beta virt. eigenvalues -- 3.67468 3.67693 3.68472 3.69264 3.70170 Beta virt. eigenvalues -- 3.70786 3.72436 3.73103 3.73828 3.74496 Beta virt. eigenvalues -- 3.75642 3.75706 3.76749 3.77377 3.78049 Beta virt. eigenvalues -- 3.79386 3.81212 3.82706 3.83943 3.85360 Beta virt. eigenvalues -- 3.86300 3.87000 3.89325 3.90271 3.92052 Beta virt. eigenvalues -- 3.93284 3.93874 3.94443 3.95012 3.96370 Beta virt. eigenvalues -- 3.96717 3.99726 4.00206 4.01330 4.02974 Beta virt. eigenvalues -- 4.04175 4.05070 4.06678 4.07028 4.07781 Beta virt. eigenvalues -- 4.08423 4.10405 4.10862 4.12094 4.14296 Beta virt. eigenvalues -- 4.15599 4.16623 4.16858 4.18149 4.19435 Beta virt. eigenvalues -- 4.20928 4.21077 4.23239 4.24019 4.25052 Beta virt. eigenvalues -- 4.25996 4.27824 4.29675 4.31585 4.32788 Beta virt. eigenvalues -- 4.32981 4.34421 4.35256 4.36591 4.36733 Beta virt. eigenvalues -- 4.38288 4.40797 4.43006 4.43563 4.43795 Beta virt. eigenvalues -- 4.44558 4.45825 4.47587 4.50383 4.51488 Beta virt. eigenvalues -- 4.53356 4.54041 4.54712 4.57386 4.57736 Beta virt. eigenvalues -- 4.59774 4.60383 4.61798 4.62498 4.63695 Beta virt. eigenvalues -- 4.64134 4.65161 4.67399 4.68300 4.69242 Beta virt. eigenvalues -- 4.70386 4.72585 4.73916 4.75315 4.76642 Beta virt. eigenvalues -- 4.77716 4.77855 4.78308 4.81893 4.83631 Beta virt. eigenvalues -- 4.86303 4.88340 4.88657 4.90759 4.92146 Beta virt. eigenvalues -- 4.93611 4.94635 4.95681 4.96819 4.98592 Beta virt. eigenvalues -- 5.00353 5.01470 5.02922 5.03946 5.04837 Beta virt. eigenvalues -- 5.05494 5.06881 5.09023 5.09926 5.10569 Beta virt. eigenvalues -- 5.11749 5.14837 5.15567 5.16714 5.17850 Beta virt. eigenvalues -- 5.19974 5.21880 5.22060 5.23595 5.23951 Beta virt. eigenvalues -- 5.25455 5.26825 5.27363 5.29936 5.30266 Beta virt. eigenvalues -- 5.33512 5.34109 5.36044 5.36221 5.37789 Beta virt. eigenvalues -- 5.40959 5.43382 5.43938 5.46402 5.48028 Beta virt. eigenvalues -- 5.49006 5.49532 5.54248 5.55868 5.57896 Beta virt. eigenvalues -- 5.59790 5.60716 5.61198 5.64497 5.68830 Beta virt. eigenvalues -- 5.70511 5.71605 5.75462 5.79141 5.80949 Beta virt. eigenvalues -- 5.82654 5.87019 5.88374 5.89208 5.92025 Beta virt. eigenvalues -- 5.95031 5.96158 5.96953 6.00109 6.02147 Beta virt. eigenvalues -- 6.04542 6.05330 6.06826 6.10998 6.12815 Beta virt. eigenvalues -- 6.14254 6.15415 6.22288 6.29169 6.30827 Beta virt. eigenvalues -- 6.31859 6.36506 6.38101 6.40274 6.46450 Beta virt. eigenvalues -- 6.47932 6.50483 6.51467 6.53578 6.57051 Beta virt. eigenvalues -- 6.57638 6.60703 6.62133 6.63988 6.67522 Beta virt. eigenvalues -- 6.68993 6.70493 6.71405 6.73256 6.76235 Beta virt. eigenvalues -- 6.77251 6.78278 6.80595 6.84152 6.89848 Beta virt. eigenvalues -- 6.92241 6.94852 6.95120 6.96721 7.00835 Beta virt. eigenvalues -- 7.02770 7.05964 7.09992 7.10555 7.13362 Beta virt. eigenvalues -- 7.15314 7.20812 7.24658 7.26312 7.29402 Beta virt. eigenvalues -- 7.29732 7.35198 7.37953 7.48392 7.51281 Beta virt. eigenvalues -- 7.56713 7.66525 7.73264 7.85101 7.90315 Beta virt. eigenvalues -- 8.01705 8.23741 8.36282 8.45219 14.04948 Beta virt. eigenvalues -- 15.57419 15.67725 16.16858 17.51607 17.74070 Beta virt. eigenvalues -- 18.15521 18.25007 18.62084 19.71305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.441921 0.437237 -0.009479 -0.024114 -0.051579 -0.068591 2 C 0.437237 7.451676 0.372016 0.551589 -0.908059 -0.188317 3 H -0.009479 0.372016 0.373723 0.005448 -0.095440 0.004378 4 H -0.024114 0.551589 0.005448 0.470195 -0.144836 0.002279 5 C -0.051579 -0.908059 -0.095440 -0.144836 8.551113 -1.290328 6 C -0.068591 -0.188317 0.004378 0.002279 -1.290328 7.148112 7 H -0.024457 -0.122569 -0.004084 -0.012651 -0.147126 0.291653 8 C 0.012566 -0.001831 0.001286 -0.003623 -0.077199 -0.335156 9 H 0.001375 0.008497 -0.000099 -0.000628 0.041803 -0.017497 10 H 0.001152 -0.008389 -0.000693 -0.001276 0.048190 -0.191307 11 C -0.000112 -0.002331 0.000287 0.000155 -0.040172 0.024179 12 H -0.000129 0.000598 -0.000169 0.000262 0.017606 -0.025292 13 H 0.000092 -0.000808 -0.000117 0.000000 0.017346 -0.013266 14 H 0.000004 0.000686 0.000239 -0.000064 -0.021821 0.009059 15 C 0.005385 -0.172285 0.003420 -0.056725 -0.764996 -0.040908 16 H -0.004065 -0.034207 -0.006217 0.002926 0.113406 -0.052503 17 H 0.003015 0.051464 0.001411 -0.000536 -0.045550 -0.112800 18 H -0.003774 -0.045316 0.006825 -0.017126 -0.225140 0.088771 19 O 0.034673 -0.031232 -0.002281 0.016266 -0.592845 0.323122 20 O -0.006573 0.033425 0.000428 -0.000146 -0.123151 0.066802 21 O -0.010773 0.026209 0.029987 -0.001395 -0.084592 -0.177973 22 O 0.012710 -0.039372 -0.038077 0.002835 0.066826 -0.151309 23 H 0.002887 0.002076 0.003400 -0.001095 -0.010153 0.006619 7 8 9 10 11 12 1 H -0.024457 0.012566 0.001375 0.001152 -0.000112 -0.000129 2 C -0.122569 -0.001831 0.008497 -0.008389 -0.002331 0.000598 3 H -0.004084 0.001286 -0.000099 -0.000693 0.000287 -0.000169 4 H -0.012651 -0.003623 -0.000628 -0.001276 0.000155 0.000262 5 C -0.147126 -0.077199 0.041803 0.048190 -0.040172 0.017606 6 C 0.291653 -0.335156 -0.017497 -0.191307 0.024179 -0.025292 7 H 0.700095 -0.157884 0.000878 0.005571 -0.028197 -0.002908 8 C -0.157884 6.443208 0.366892 0.492160 -0.175083 -0.009160 9 H 0.000878 0.366892 0.381887 -0.027908 -0.060392 -0.001657 10 H 0.005571 0.492160 -0.027908 0.641161 -0.087644 -0.019374 11 C -0.028197 -0.175083 -0.060392 -0.087644 6.268958 0.404376 12 H -0.002908 -0.009160 -0.001657 -0.019374 0.404376 0.370625 13 H -0.009861 -0.014042 -0.009742 -0.007134 0.410223 0.018734 14 H -0.003281 -0.031118 -0.005673 -0.003044 0.420637 -0.019203 15 C 0.047961 -0.008979 -0.018265 -0.014097 0.000428 0.000772 16 H 0.004491 -0.001795 -0.003314 -0.007446 0.002302 0.000534 17 H -0.004233 0.008936 0.007981 -0.018475 -0.000200 0.000723 18 H 0.006575 -0.001784 -0.001906 0.003022 -0.001199 -0.000152 19 O 0.022117 0.037624 -0.012605 0.004228 0.002426 -0.001757 20 O -0.009072 -0.001545 -0.021307 -0.027009 0.003628 0.000644 21 O -0.076726 0.062400 -0.003739 0.024601 -0.014713 -0.010476 22 O 0.027994 0.007624 -0.004689 -0.001209 0.000111 -0.001867 23 H 0.000302 -0.002169 0.001056 -0.002361 0.003101 0.003626 13 14 15 16 17 18 1 H 0.000092 0.000004 0.005385 -0.004065 0.003015 -0.003774 2 C -0.000808 0.000686 -0.172285 -0.034207 0.051464 -0.045316 3 H -0.000117 0.000239 0.003420 -0.006217 0.001411 0.006825 4 H 0.000000 -0.000064 -0.056725 0.002926 -0.000536 -0.017126 5 C 0.017346 -0.021821 -0.764996 0.113406 -0.045550 -0.225140 6 C -0.013266 0.009059 -0.040908 -0.052503 -0.112800 0.088771 7 H -0.009861 -0.003281 0.047961 0.004491 -0.004233 0.006575 8 C -0.014042 -0.031118 -0.008979 -0.001795 0.008936 -0.001784 9 H -0.009742 -0.005673 -0.018265 -0.003314 0.007981 -0.001906 10 H -0.007134 -0.003044 -0.014097 -0.007446 -0.018475 0.003022 11 C 0.410223 0.420637 0.000428 0.002302 -0.000200 -0.001199 12 H 0.018734 -0.019203 0.000772 0.000534 0.000723 -0.000152 13 H 0.372901 -0.008469 0.001697 0.000329 0.000094 -0.000016 14 H -0.008469 0.387595 0.001751 -0.000392 -0.000492 0.000079 15 C 0.001697 0.001751 6.994566 0.323553 0.378191 0.557912 16 H 0.000329 -0.000392 0.323553 0.378903 -0.009586 -0.014874 17 H 0.000094 -0.000492 0.378191 -0.009586 0.451069 -0.039424 18 H -0.000016 0.000079 0.557912 -0.014874 -0.039424 0.506844 19 O -0.002695 0.001911 0.075093 -0.008644 -0.010978 0.002005 20 O 0.000415 0.000989 -0.027799 -0.004302 0.009350 0.002385 21 O 0.002258 0.002421 0.049643 0.014024 0.011287 0.001225 22 O -0.000612 0.000504 -0.000093 0.001822 -0.000789 -0.000332 23 H -0.000995 -0.000133 -0.000895 -0.000393 0.000114 -0.000228 19 20 21 22 23 1 H 0.034673 -0.006573 -0.010773 0.012710 0.002887 2 C -0.031232 0.033425 0.026209 -0.039372 0.002076 3 H -0.002281 0.000428 0.029987 -0.038077 0.003400 4 H 0.016266 -0.000146 -0.001395 0.002835 -0.001095 5 C -0.592845 -0.123151 -0.084592 0.066826 -0.010153 6 C 0.323122 0.066802 -0.177973 -0.151309 0.006619 7 H 0.022117 -0.009072 -0.076726 0.027994 0.000302 8 C 0.037624 -0.001545 0.062400 0.007624 -0.002169 9 H -0.012605 -0.021307 -0.003739 -0.004689 0.001056 10 H 0.004228 -0.027009 0.024601 -0.001209 -0.002361 11 C 0.002426 0.003628 -0.014713 0.000111 0.003101 12 H -0.001757 0.000644 -0.010476 -0.001867 0.003626 13 H -0.002695 0.000415 0.002258 -0.000612 -0.000995 14 H 0.001911 0.000989 0.002421 0.000504 -0.000133 15 C 0.075093 -0.027799 0.049643 -0.000093 -0.000895 16 H -0.008644 -0.004302 0.014024 0.001822 -0.000393 17 H -0.010978 0.009350 0.011287 -0.000789 0.000114 18 H 0.002005 0.002385 0.001225 -0.000332 -0.000228 19 O 8.811354 -0.326246 0.008137 0.004576 0.000181 20 O -0.326246 8.839587 0.001422 -0.000753 -0.000148 21 O 0.008137 0.001422 8.863095 -0.191860 0.014967 22 O 0.004576 -0.000753 -0.191860 8.514322 0.099407 23 H 0.000181 -0.000148 0.014967 0.099407 0.751034 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001154 -0.006412 0.003267 -0.004994 0.003164 0.004584 2 C -0.006412 0.063523 -0.003707 0.029789 -0.048933 0.010154 3 H 0.003267 -0.003707 -0.002574 -0.000407 0.010528 -0.008651 4 H -0.004994 0.029789 -0.000407 0.018887 -0.039543 0.000110 5 C 0.003164 -0.048933 0.010528 -0.039543 -0.126349 0.156092 6 C 0.004584 0.010154 -0.008651 0.000110 0.156092 -0.033819 7 H 0.001771 -0.018142 -0.000099 -0.003954 0.006068 -0.053681 8 C -0.000129 -0.009703 0.000991 -0.002238 0.013723 -0.033168 9 H -0.000007 -0.001975 0.000006 -0.000326 -0.003351 -0.015852 10 H -0.000007 -0.002510 -0.000019 -0.000560 0.000500 -0.027488 11 C -0.000055 0.000907 0.000106 0.000182 0.002467 0.015917 12 H 0.000039 0.000298 0.000031 0.000015 -0.001811 0.002541 13 H 0.000045 0.000098 0.000050 -0.000064 -0.002918 0.003801 14 H -0.000008 -0.000033 -0.000030 0.000042 0.003431 -0.001097 15 C 0.000095 -0.011764 0.000735 -0.000797 0.001461 0.029718 16 H 0.000012 0.000372 -0.000317 -0.000395 -0.001432 -0.003000 17 H -0.000181 0.003742 0.000692 0.001784 -0.006512 0.018781 18 H 0.000366 -0.003994 -0.000981 -0.001783 0.007384 -0.006483 19 O -0.001721 0.013371 0.000341 0.011353 -0.008636 -0.073190 20 O -0.000006 -0.000565 0.000026 -0.001192 0.028077 0.021145 21 O 0.000647 -0.005220 0.000131 -0.001683 -0.007856 -0.003465 22 O -0.000488 0.002798 0.000078 0.000811 -0.001781 0.004043 23 H 0.000012 -0.000176 0.000055 -0.000022 -0.000649 -0.000242 7 8 9 10 11 12 1 H 0.001771 -0.000129 -0.000007 -0.000007 -0.000055 0.000039 2 C -0.018142 -0.009703 -0.001975 -0.002510 0.000907 0.000298 3 H -0.000099 0.000991 0.000006 -0.000019 0.000106 0.000031 4 H -0.003954 -0.002238 -0.000326 -0.000560 0.000182 0.000015 5 C 0.006068 0.013723 -0.003351 0.000500 0.002467 -0.001811 6 C -0.053681 -0.033168 -0.015852 -0.027488 0.015917 0.002541 7 H 0.034278 0.015790 0.008461 0.008380 -0.008240 -0.002187 8 C 0.015790 0.019419 0.007686 0.003231 -0.010107 -0.000353 9 H 0.008461 0.007686 0.008012 0.005790 -0.004740 -0.001456 10 H 0.008380 0.003231 0.005790 0.026410 -0.008067 -0.002829 11 C -0.008240 -0.010107 -0.004740 -0.008067 0.009502 0.001721 12 H -0.002187 -0.000353 -0.001456 -0.002829 0.001721 0.001785 13 H -0.002767 -0.002098 -0.002148 -0.002328 0.002898 0.001429 14 H -0.000524 -0.000644 -0.000008 0.000279 0.000373 0.000814 15 C -0.001134 -0.003680 -0.002681 -0.001658 0.001284 0.000243 16 H -0.000200 0.000841 0.000020 -0.000143 -0.000076 0.000005 17 H -0.002204 -0.003322 -0.003416 -0.003895 0.000943 0.000256 18 H 0.000172 0.001418 0.000501 0.000214 0.000079 -0.000008 19 O 0.027300 0.007429 0.013899 0.006444 -0.004178 -0.000610 20 O -0.013535 -0.005406 -0.013822 -0.005287 0.002460 0.000558 21 O 0.008277 0.005619 0.001153 0.001783 -0.001289 -0.000477 22 O -0.002372 -0.001213 -0.000178 -0.000465 0.000246 0.000035 23 H 0.000701 0.000120 0.000005 0.000100 -0.000106 -0.000046 13 14 15 16 17 18 1 H 0.000045 -0.000008 0.000095 0.000012 -0.000181 0.000366 2 C 0.000098 -0.000033 -0.011764 0.000372 0.003742 -0.003994 3 H 0.000050 -0.000030 0.000735 -0.000317 0.000692 -0.000981 4 H -0.000064 0.000042 -0.000797 -0.000395 0.001784 -0.001783 5 C -0.002918 0.003431 0.001461 -0.001432 -0.006512 0.007384 6 C 0.003801 -0.001097 0.029718 -0.003000 0.018781 -0.006483 7 H -0.002767 -0.000524 -0.001134 -0.000200 -0.002204 0.000172 8 C -0.002098 -0.000644 -0.003680 0.000841 -0.003322 0.001418 9 H -0.002148 -0.000008 -0.002681 0.000020 -0.003416 0.000501 10 H -0.002328 0.000279 -0.001658 -0.000143 -0.003895 0.000214 11 C 0.002898 0.000373 0.001284 -0.000076 0.000943 0.000079 12 H 0.001429 0.000814 0.000243 0.000005 0.000256 -0.000008 13 H 0.002448 0.001140 0.000312 0.000004 0.000136 0.000009 14 H 0.001140 -0.004067 0.000057 0.000020 0.000177 -0.000002 15 C 0.000312 0.000057 -0.006430 0.004466 -0.005585 0.003751 16 H 0.000004 0.000020 0.004466 -0.002494 0.001162 0.000389 17 H 0.000136 0.000177 -0.005585 0.001162 -0.000588 0.001809 18 H 0.000009 -0.000002 0.003751 0.000389 0.001809 -0.003561 19 O -0.000872 -0.000794 -0.006297 0.000461 0.001540 -0.002445 20 O 0.001259 0.000317 -0.006016 0.000521 -0.007728 0.002200 21 O -0.000495 0.000562 -0.000931 0.000062 -0.001247 0.000305 22 O 0.000007 0.000047 0.000024 0.000065 0.000151 -0.000051 23 H -0.000021 0.000025 -0.000081 0.000008 -0.000026 0.000004 19 20 21 22 23 1 H -0.001721 -0.000006 0.000647 -0.000488 0.000012 2 C 0.013371 -0.000565 -0.005220 0.002798 -0.000176 3 H 0.000341 0.000026 0.000131 0.000078 0.000055 4 H 0.011353 -0.001192 -0.001683 0.000811 -0.000022 5 C -0.008636 0.028077 -0.007856 -0.001781 -0.000649 6 C -0.073190 0.021145 -0.003465 0.004043 -0.000242 7 H 0.027300 -0.013535 0.008277 -0.002372 0.000701 8 C 0.007429 -0.005406 0.005619 -0.001213 0.000120 9 H 0.013899 -0.013822 0.001153 -0.000178 0.000005 10 H 0.006444 -0.005287 0.001783 -0.000465 0.000100 11 C -0.004178 0.002460 -0.001289 0.000246 -0.000106 12 H -0.000610 0.000558 -0.000477 0.000035 -0.000046 13 H -0.000872 0.001259 -0.000495 0.000007 -0.000021 14 H -0.000794 0.000317 0.000562 0.000047 0.000025 15 C -0.006297 -0.006016 -0.000931 0.000024 -0.000081 16 H 0.000461 0.000521 0.000062 0.000065 0.000008 17 H 0.001540 -0.007728 -0.001247 0.000151 -0.000026 18 H -0.002445 0.002200 0.000305 -0.000051 0.000004 19 O 0.493473 -0.178387 0.003278 -0.000616 0.000115 20 O -0.178387 0.872248 -0.001065 0.000218 0.000001 21 O 0.003278 -0.001065 0.006407 -0.001048 0.000193 22 O -0.000616 0.000218 -0.001048 -0.000118 -0.000139 23 H 0.000115 0.000001 0.000193 -0.000139 0.000072 Mulliken charges and spin densities: 1 2 1 H 0.250629 -0.001162 2 C -1.380755 0.011918 3 H 0.353808 0.000253 4 H 0.212261 0.005013 5 C 1.766695 -0.016876 6 C 0.700274 0.006749 7 H 0.495411 0.002160 8 C -0.611331 0.004206 9 H 0.379052 -0.004428 10 H 0.197280 -0.002127 11 C -1.130768 0.002227 12 H 0.273641 -0.000009 13 H 0.243666 -0.000075 14 H 0.267814 0.000074 15 C -1.335330 -0.004909 16 H 0.305448 0.000352 17 H 0.319428 -0.003531 18 H 0.175629 -0.000706 19 O -0.354429 0.301257 20 O -0.411025 0.696019 21 O -0.539430 0.003641 22 O -0.307766 0.000052 23 H 0.129799 -0.000097 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.564058 0.016022 5 C 1.766695 -0.016876 6 C 1.195685 0.008909 8 C -0.034999 -0.002349 11 C -0.345646 0.002216 15 C -0.534826 -0.008794 19 O -0.354429 0.301257 20 O -0.411025 0.696019 21 O -0.539430 0.003641 22 O -0.177967 -0.000045 APT charges: 1 1 H 0.010434 2 C -0.024779 3 H 0.035415 4 H -0.001664 5 C 0.367078 6 C 0.386225 7 H -0.028074 8 C 0.016615 9 H 0.019540 10 H -0.009951 11 C 0.066168 12 H -0.011350 13 H -0.018212 14 H -0.021099 15 C -0.051728 16 H 0.035277 17 H 0.027039 18 H 0.000496 19 O -0.281329 20 O -0.144950 21 O -0.316881 22 O -0.299155 23 H 0.244885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.019407 5 C 0.367078 6 C 0.358151 8 C 0.026204 11 C 0.015506 15 C 0.011084 19 O -0.281329 20 O -0.144950 21 O -0.316881 22 O -0.054270 Electronic spatial extent (au): = 1573.0709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1333 Y= 0.7734 Z= 0.2851 Tot= 2.2870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5219 YY= -63.7631 ZZ= -61.3730 XY= -3.9918 XZ= -5.2354 YZ= -2.4668 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0307 YY= -2.2104 ZZ= 0.1797 XY= -3.9918 XZ= -5.2354 YZ= -2.4668 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0495 YYY= 1.4502 ZZZ= -3.7504 XYY= 6.7426 XXY= 21.0088 XXZ= -2.0899 XZZ= 2.0712 YZZ= 2.2838 YYZ= -0.4207 XYZ= -1.7797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.0520 YYYY= -755.4134 ZZZZ= -263.7367 XXXY= 55.5135 XXXZ= -22.2699 YYYX= 20.4711 YYYZ= -5.6231 ZZZX= 4.1230 ZZZY= 0.3743 XXYY= -280.0493 XXZZ= -210.7345 YYZZ= -167.4468 XXYZ= -18.1836 YYXZ= -5.3657 ZZXY= 9.7945 N-N= 6.138774337932D+02 E-N=-2.485657226091D+03 KE= 5.340802526094D+02 Exact polarizability: 97.923 2.006 102.489 -2.629 -2.456 82.479 Approx polarizability: 97.426 6.627 108.351 -0.829 -3.976 95.640 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.54717 -0.19524 -0.18252 2 C(13) 0.00220 2.46897 0.88099 0.82356 3 H(1) -0.00004 -0.18312 -0.06534 -0.06108 4 H(1) -0.00007 -0.31207 -0.11135 -0.10410 5 C(13) -0.00933 -10.48661 -3.74188 -3.49796 6 C(13) 0.01611 18.11591 6.46421 6.04282 7 H(1) -0.00015 -0.66758 -0.23821 -0.22268 8 C(13) 0.00283 3.17954 1.13454 1.06058 9 H(1) 0.00022 0.96757 0.34525 0.32275 10 H(1) -0.00008 -0.36909 -0.13170 -0.12312 11 C(13) 0.00070 0.78982 0.28183 0.26345 12 H(1) 0.00007 0.29099 0.10383 0.09707 13 H(1) 0.00000 0.01516 0.00541 0.00506 14 H(1) -0.00002 -0.09590 -0.03422 -0.03199 15 C(13) 0.00052 0.58285 0.20798 0.19442 16 H(1) -0.00046 -2.07547 -0.74058 -0.69230 17 H(1) -0.00016 -0.70818 -0.25270 -0.23622 18 H(1) 0.00014 0.62104 0.22160 0.20716 19 O(17) 0.04081 -24.73881 -8.82742 -8.25198 20 O(17) 0.03992 -24.19813 -8.63449 -8.07163 21 O(17) 0.00155 -0.94165 -0.33600 -0.31410 22 O(17) 0.00009 -0.05201 -0.01856 -0.01735 23 H(1) 0.00001 0.03830 0.01367 0.01277 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003174 0.006971 -0.003798 2 Atom -0.005138 0.011816 -0.006677 3 Atom -0.001764 0.003620 -0.001856 4 Atom -0.004292 0.009183 -0.004891 5 Atom 0.000669 0.002322 -0.002991 6 Atom 0.022543 -0.008910 -0.013634 7 Atom 0.008077 -0.004147 -0.003930 8 Atom 0.010942 -0.006485 -0.004458 9 Atom 0.014970 -0.006600 -0.008371 10 Atom 0.002583 -0.002901 0.000318 11 Atom 0.004877 -0.002338 -0.002540 12 Atom 0.002203 -0.001005 -0.001198 13 Atom 0.003191 -0.001624 -0.001567 14 Atom 0.002018 -0.000732 -0.001287 15 Atom -0.007770 -0.004670 0.012440 16 Atom -0.001951 -0.000831 0.002782 17 Atom -0.005900 -0.006393 0.012293 18 Atom -0.005209 -0.000105 0.005314 19 Atom 0.985732 -0.488118 -0.497615 20 Atom 1.784060 -0.867729 -0.916331 21 Atom 0.018391 -0.009771 -0.008621 22 Atom 0.001826 -0.000074 -0.001751 23 Atom 0.001024 -0.000081 -0.000942 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003649 -0.001033 -0.002760 2 Atom 0.005934 -0.000096 0.000454 3 Atom 0.002097 0.000627 0.001836 4 Atom -0.002125 -0.000302 0.002203 5 Atom 0.005230 0.006309 0.007672 6 Atom -0.004604 0.002156 0.001065 7 Atom 0.005013 -0.003594 -0.000659 8 Atom 0.001013 0.006485 -0.000014 9 Atom -0.005479 0.008721 -0.002427 10 Atom -0.000065 0.004288 -0.000260 11 Atom -0.001254 0.000026 0.000033 12 Atom 0.000027 0.000481 0.000071 13 Atom -0.000902 -0.000905 0.000185 14 Atom -0.001189 0.000605 -0.000284 15 Atom 0.003830 0.000120 0.005682 16 Atom 0.001675 0.002305 0.003496 17 Atom 0.001261 0.005999 0.003578 18 Atom -0.001336 -0.001886 0.007240 19 Atom -0.796286 -0.743215 0.378635 20 Atom -1.459944 -1.347961 0.611731 21 Atom 0.004732 0.011580 0.000362 22 Atom 0.002659 0.000132 0.001020 23 Atom 0.001337 -0.000031 -0.000056 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.436 -0.869 -0.813 0.5582 0.0219 0.8294 1 H(1) Bbb -0.0043 -2.277 -0.812 -0.759 0.7732 -0.3763 -0.5104 Bcc 0.0088 4.713 1.682 1.572 0.3010 0.9262 -0.2270 Baa -0.0071 -0.956 -0.341 -0.319 0.8445 -0.2755 0.4593 2 C(13) Bbb -0.0066 -0.881 -0.314 -0.294 -0.4434 0.1212 0.8881 Bcc 0.0137 1.838 0.656 0.613 0.3004 0.9536 0.0198 Baa -0.0025 -1.326 -0.473 -0.442 0.9404 -0.3369 0.0460 3 H(1) Bbb -0.0024 -1.288 -0.459 -0.429 -0.1348 -0.2453 0.9600 Bcc 0.0049 2.613 0.933 0.872 0.3122 0.9090 0.2761 Baa -0.0052 -2.790 -0.995 -0.931 -0.0364 -0.1563 0.9870 4 H(1) Bbb -0.0046 -2.463 -0.879 -0.822 0.9880 0.1427 0.0590 Bcc 0.0098 5.253 1.874 1.752 -0.1501 0.9773 0.1492 Baa -0.0092 -1.231 -0.439 -0.411 -0.3205 -0.4206 0.8488 5 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 0.7733 -0.6336 -0.0220 Bcc 0.0130 1.741 0.621 0.581 0.5470 0.6493 0.5283 Baa -0.0141 -1.898 -0.677 -0.633 -0.0907 -0.2746 0.9573 6 C(13) Bbb -0.0092 -1.230 -0.439 -0.410 0.1188 0.9514 0.2841 Bcc 0.0233 3.128 1.116 1.043 0.9888 -0.1395 0.0537 Baa -0.0062 -3.298 -1.177 -1.100 -0.3904 0.8397 -0.3775 7 H(1) Bbb -0.0046 -2.441 -0.871 -0.814 0.0800 0.4394 0.8947 Bcc 0.0108 5.739 2.048 1.914 0.9172 0.3191 -0.2387 Baa -0.0071 -0.948 -0.338 -0.316 -0.3090 0.5568 0.7710 8 C(13) Bbb -0.0063 -0.844 -0.301 -0.281 0.1535 0.8293 -0.5374 Bcc 0.0134 1.792 0.639 0.598 0.9386 0.0477 0.3417 Baa -0.0114 -6.063 -2.163 -2.022 -0.2802 0.1601 0.9465 9 H(1) Bbb -0.0079 -4.206 -1.501 -1.403 0.2628 0.9611 -0.0848 Bcc 0.0192 10.269 3.664 3.425 0.9233 -0.2250 0.3113 Baa -0.0031 -1.662 -0.593 -0.554 -0.4671 0.6201 0.6303 10 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.3935 0.7842 -0.4798 Bcc 0.0059 3.143 1.121 1.048 0.7918 -0.0239 0.6103 Baa -0.0026 -0.346 -0.124 -0.116 0.1269 0.7409 -0.6595 11 C(13) Bbb -0.0025 -0.337 -0.120 -0.112 0.1078 0.6506 0.7517 Bcc 0.0051 0.683 0.244 0.228 0.9860 -0.1665 0.0027 Baa -0.0013 -0.683 -0.244 -0.228 -0.1310 -0.2358 0.9629 12 H(1) Bbb -0.0010 -0.528 -0.188 -0.176 -0.0433 0.9717 0.2320 Bcc 0.0023 1.211 0.432 0.404 0.9904 0.0113 0.1375 Baa -0.0018 -0.958 -0.342 -0.319 0.1121 0.9408 -0.3199 13 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 0.2243 0.2897 0.9305 Bcc 0.0035 1.879 0.670 0.627 0.9681 -0.1760 -0.1785 Baa -0.0014 -0.755 -0.269 -0.252 -0.0774 0.2658 0.9609 14 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 0.3779 0.8997 -0.2184 Bcc 0.0026 1.375 0.490 0.458 0.9226 -0.3462 0.1701 Baa -0.0108 -1.451 -0.518 -0.484 0.7725 -0.6178 0.1470 15 C(13) Bbb -0.0034 -0.458 -0.163 -0.153 0.6325 0.7276 -0.2655 Bcc 0.0142 1.909 0.681 0.637 0.0571 0.2981 0.9528 Baa -0.0032 -1.700 -0.606 -0.567 -0.6771 0.7184 -0.1594 16 H(1) Bbb -0.0027 -1.467 -0.523 -0.489 0.6531 0.4869 -0.5800 Bcc 0.0059 3.166 1.130 1.056 0.3391 0.4968 0.7989 Baa -0.0077 -4.133 -1.475 -1.379 0.9390 -0.2496 -0.2365 17 H(1) Bbb -0.0070 -3.748 -1.338 -1.250 0.1935 0.9522 -0.2364 Bcc 0.0148 7.881 2.812 2.629 0.2842 0.1762 0.9424 Baa -0.0055 -2.959 -1.056 -0.987 0.9882 0.1254 0.0881 18 H(1) Bbb -0.0051 -2.734 -0.976 -0.912 -0.0523 0.8161 -0.5755 Bcc 0.0107 5.694 2.032 1.899 -0.1440 0.5641 0.8130 Baa -0.8747 63.290 22.583 21.111 0.1003 0.7939 -0.5997 19 O(17) Bbb -0.7812 56.527 20.170 18.855 0.5143 0.4746 0.7143 Bcc 1.6559 -119.817 -42.754 -39.967 0.8517 -0.3800 -0.3608 Baa -1.5180 109.844 39.195 36.640 0.2901 0.9150 -0.2803 20 O(17) Bbb -1.4730 106.588 38.033 35.554 0.4305 0.1368 0.8921 Bcc 2.9911 -216.432 -77.228 -72.194 0.8547 -0.3795 -0.3543 Baa -0.0135 0.973 0.347 0.325 -0.3654 0.3865 0.8468 21 O(17) Bbb -0.0099 0.713 0.254 0.238 0.0152 0.9121 -0.4098 Bcc 0.0233 -1.686 -0.602 -0.563 0.9307 0.1369 0.3391 Baa -0.0026 0.192 0.068 0.064 0.3613 -0.6415 0.6767 22 O(17) Bbb -0.0011 0.082 0.029 0.028 -0.4772 0.4963 0.7252 Bcc 0.0038 -0.274 -0.098 -0.091 0.8011 0.5849 0.1268 Baa -0.0010 -0.530 -0.189 -0.177 -0.4703 0.7212 0.5086 23 H(1) Bbb -0.0009 -0.494 -0.176 -0.165 0.2972 -0.4132 0.8608 Bcc 0.0019 1.024 0.365 0.341 0.8310 0.5560 -0.0201 --------------------------------------------------------------------------------- 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 --- -14.3723 -11.6000 0.0000 0.0000 0.0005 7.0830 Low frequencies --- 51.7259 91.1024 107.1489 Diagonal vibrational polarizability: 20.4282939 29.1282102 44.5742665 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 -- 51.6754 91.0963 107.1403 Red. masses -- 5.0089 2.5946 7.5998 Frc consts -- 0.0079 0.0127 0.0514 IR Inten -- 2.0823 0.8949 1.2719 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.16 0.24 -0.04 -0.02 0.00 0.00 0.06 0.11 2 6 0.02 0.05 0.23 0.00 -0.01 0.01 0.01 -0.04 0.10 3 1 0.06 -0.04 0.30 0.05 -0.03 -0.01 -0.03 -0.05 0.15 4 1 0.03 0.08 0.27 0.01 0.04 0.06 0.00 -0.11 0.11 5 6 -0.02 -0.01 0.07 -0.03 -0.01 0.00 0.08 -0.06 -0.01 6 6 -0.03 -0.02 0.03 -0.03 -0.01 -0.03 0.09 -0.01 -0.02 7 1 -0.10 -0.12 0.01 -0.03 0.05 -0.03 0.07 -0.07 -0.03 8 6 0.00 0.02 0.13 -0.01 -0.03 -0.12 0.07 0.01 0.05 9 1 0.01 -0.01 0.19 0.11 -0.07 -0.36 0.06 0.02 0.05 10 1 0.01 0.10 0.13 -0.22 -0.18 -0.11 0.03 0.05 0.05 11 6 0.01 0.01 0.16 0.15 0.18 0.09 0.08 -0.06 0.14 12 1 0.00 0.03 0.12 0.03 0.18 0.41 0.09 -0.08 0.17 13 1 0.01 -0.07 0.17 0.40 0.39 0.07 0.15 -0.10 0.14 14 1 0.02 0.04 0.23 0.13 0.11 -0.04 0.02 -0.06 0.19 15 6 -0.04 -0.14 0.04 0.00 -0.02 0.01 0.06 -0.18 -0.04 16 1 -0.01 -0.27 0.12 0.03 -0.03 0.00 -0.02 -0.12 -0.02 17 1 -0.12 -0.18 -0.08 -0.01 -0.02 0.00 0.16 -0.17 -0.06 18 1 -0.02 -0.08 0.08 0.01 0.00 0.03 0.02 -0.29 -0.06 19 8 -0.06 0.13 -0.01 -0.06 0.00 0.01 0.19 -0.05 -0.13 20 8 0.12 0.00 -0.23 -0.10 0.02 0.04 -0.44 0.20 0.05 21 8 0.00 0.04 -0.11 -0.06 -0.01 0.01 0.11 0.01 -0.08 22 8 -0.01 -0.07 -0.26 0.13 -0.10 -0.04 -0.18 0.13 -0.03 23 1 -0.02 -0.12 -0.28 0.13 -0.20 0.06 -0.18 0.28 -0.18 4 5 6 A A A Frequencies -- 115.1326 191.0412 203.0656 Red. masses -- 3.4641 1.9944 1.6538 Frc consts -- 0.0271 0.0429 0.0402 IR Inten -- 2.4748 2.0889 2.3506 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 -0.02 0.12 -0.06 -0.05 -0.02 0.04 0.01 2 6 0.04 0.03 -0.02 0.12 0.00 -0.04 -0.06 -0.02 -0.01 3 1 0.04 0.03 -0.03 0.21 -0.04 -0.07 -0.15 0.00 0.05 4 1 0.04 0.03 -0.02 0.15 0.10 -0.02 -0.08 -0.09 -0.06 5 6 0.02 0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.03 6 6 0.00 -0.05 -0.08 -0.01 -0.08 0.02 0.00 0.03 -0.06 7 1 -0.02 -0.06 -0.09 0.00 -0.10 0.02 0.04 0.04 -0.05 8 6 -0.05 -0.07 -0.08 0.08 -0.03 0.06 -0.01 0.04 -0.01 9 1 0.00 -0.06 -0.25 0.11 -0.11 0.16 -0.02 0.03 0.04 10 1 -0.24 -0.13 -0.08 0.17 0.03 0.05 -0.02 0.11 -0.01 11 6 0.05 -0.04 0.15 0.09 0.09 -0.05 -0.02 -0.03 0.05 12 1 0.02 -0.12 0.42 -0.03 0.37 -0.44 -0.05 0.11 -0.21 13 1 0.29 0.10 0.13 -0.11 -0.27 -0.02 -0.07 -0.37 0.08 14 1 -0.09 -0.11 0.08 0.41 0.29 0.22 0.07 0.11 0.34 15 6 0.11 0.07 0.01 -0.02 0.03 -0.01 0.13 -0.04 0.01 16 1 0.27 -0.07 -0.02 -0.01 0.03 -0.01 0.41 -0.30 -0.02 17 1 -0.06 0.05 -0.03 -0.05 0.04 0.01 -0.12 -0.09 -0.14 18 1 0.18 0.26 0.11 -0.01 0.07 -0.03 0.25 0.24 0.22 19 8 -0.10 0.07 0.05 -0.08 0.05 0.01 -0.06 -0.01 0.00 20 8 0.10 -0.02 -0.02 -0.05 0.03 -0.02 -0.04 -0.02 -0.02 21 8 0.07 -0.12 -0.08 -0.03 -0.06 0.02 -0.04 0.03 0.00 22 8 -0.21 0.09 0.09 -0.09 -0.04 0.03 0.08 0.02 0.03 23 1 -0.23 0.22 -0.12 -0.07 0.01 0.03 0.13 0.05 0.23 7 8 9 A A A Frequencies -- 220.5672 229.8944 246.3625 Red. masses -- 1.1229 1.4396 1.2455 Frc consts -- 0.0322 0.0448 0.0445 IR Inten -- 0.2496 59.5175 22.9777 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.13 -0.13 0.01 -0.07 -0.04 0.23 0.17 0.14 2 6 -0.02 0.01 0.01 0.08 -0.01 -0.01 -0.01 0.03 0.05 3 1 0.37 -0.03 -0.29 0.18 -0.04 -0.08 -0.24 0.02 0.26 4 1 0.06 0.18 0.45 0.10 0.08 0.06 -0.06 -0.09 -0.19 5 6 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.01 6 6 0.00 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.04 7 1 0.01 0.03 -0.03 0.05 0.00 0.03 -0.01 0.02 -0.04 8 6 -0.01 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.02 -0.06 9 1 -0.02 0.02 -0.02 0.01 0.01 0.03 0.00 -0.01 -0.11 10 1 -0.03 0.04 -0.02 0.05 -0.02 0.02 -0.08 -0.04 -0.06 11 6 0.00 -0.03 0.04 0.00 -0.05 -0.02 0.01 -0.02 0.03 12 1 -0.02 0.01 -0.05 0.08 -0.19 0.15 -0.04 0.09 -0.11 13 1 0.01 -0.18 0.05 0.04 0.18 -0.04 0.03 -0.25 0.05 14 1 0.01 0.03 0.17 -0.13 -0.16 -0.21 0.09 0.08 0.23 15 6 0.02 -0.03 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.02 16 1 -0.15 0.18 -0.03 0.08 -0.06 0.00 -0.24 0.21 -0.01 17 1 0.27 0.01 0.07 -0.03 -0.01 -0.02 0.18 0.04 0.08 18 1 -0.07 -0.28 -0.07 0.05 0.06 0.04 -0.13 -0.24 -0.14 19 8 -0.03 0.01 0.00 -0.03 0.01 0.01 0.00 0.01 0.01 20 8 0.02 0.00 0.00 -0.02 0.00 -0.01 0.04 0.01 0.05 21 8 -0.01 0.00 -0.01 -0.08 0.06 0.03 0.01 -0.03 -0.03 22 8 0.02 0.02 0.02 -0.05 -0.01 -0.07 0.00 -0.01 -0.03 23 1 0.03 0.03 0.06 0.20 0.42 0.69 0.16 0.28 0.43 10 11 12 A A A Frequencies -- 276.4239 294.5799 302.0477 Red. masses -- 2.1460 2.7601 2.5825 Frc consts -- 0.0966 0.1411 0.1388 IR Inten -- 12.4075 19.3212 0.4905 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.06 -0.05 -0.22 -0.10 -0.08 -0.12 0.02 -0.02 2 6 -0.04 0.02 0.03 -0.14 -0.03 -0.05 -0.13 -0.01 -0.03 3 1 0.15 0.02 -0.15 -0.17 0.07 -0.14 -0.29 0.10 -0.02 4 1 0.00 0.08 0.27 -0.15 -0.12 0.00 -0.17 -0.21 -0.08 5 6 0.00 0.03 0.04 -0.02 0.01 0.03 0.03 0.02 0.00 6 6 -0.02 0.01 0.04 0.00 -0.01 0.00 0.00 -0.03 0.04 7 1 -0.04 0.02 0.04 -0.06 -0.11 -0.02 0.07 -0.03 0.06 8 6 -0.09 -0.03 -0.04 0.04 0.04 0.12 -0.01 -0.05 0.03 9 1 -0.06 -0.01 -0.17 0.03 -0.02 0.29 0.00 -0.05 0.01 10 1 -0.18 -0.14 -0.03 0.17 0.18 0.11 0.01 -0.08 0.03 11 6 -0.05 0.08 -0.01 0.00 0.09 -0.01 0.00 0.01 0.00 12 1 -0.16 0.25 -0.14 0.03 0.02 0.09 -0.02 0.03 0.01 13 1 -0.08 -0.07 0.01 -0.05 0.31 -0.03 -0.01 0.04 0.00 14 1 0.13 0.19 0.12 -0.01 0.00 -0.22 0.05 0.01 -0.03 15 6 -0.03 0.04 0.03 -0.02 0.02 0.03 0.20 0.07 0.06 16 1 0.18 -0.21 0.05 -0.05 0.05 0.02 0.10 0.38 -0.12 17 1 -0.32 -0.01 -0.07 0.02 0.03 0.04 0.56 0.14 0.23 18 1 0.08 0.34 0.11 -0.04 -0.02 0.02 0.11 -0.23 0.12 19 8 0.18 -0.05 -0.04 -0.06 0.02 0.02 0.06 0.06 -0.03 20 8 0.04 0.02 0.02 -0.05 -0.01 -0.08 0.00 0.06 -0.10 21 8 0.04 -0.05 0.00 0.18 -0.14 -0.09 -0.07 -0.01 0.08 22 8 -0.06 -0.06 -0.05 0.07 0.00 0.04 -0.07 -0.11 -0.04 23 1 0.06 0.20 0.26 0.22 0.37 0.44 -0.08 -0.13 -0.03 13 14 15 A A A Frequencies -- 329.9054 356.8164 374.5310 Red. masses -- 3.0370 2.8069 2.8061 Frc consts -- 0.1948 0.2106 0.2319 IR Inten -- 0.3256 1.0390 2.2050 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.21 -0.08 0.36 -0.26 -0.05 0.04 0.23 0.20 2 6 -0.09 -0.07 -0.04 0.15 -0.08 -0.08 0.05 0.01 0.17 3 1 -0.11 0.07 -0.17 0.12 -0.05 -0.09 0.13 -0.19 0.32 4 1 -0.10 -0.14 -0.02 0.16 0.03 -0.31 0.07 0.10 0.27 5 6 0.00 -0.01 0.11 0.02 -0.04 0.10 -0.02 -0.06 -0.02 6 6 0.05 0.03 0.07 -0.01 0.04 0.03 -0.03 -0.02 -0.06 7 1 -0.02 0.12 0.06 -0.07 0.04 0.02 -0.05 -0.03 -0.06 8 6 0.09 -0.05 -0.12 -0.14 0.02 -0.04 0.01 0.02 0.00 9 1 0.08 0.02 -0.29 -0.15 0.09 -0.20 0.01 -0.01 0.10 10 1 -0.03 -0.23 -0.11 -0.24 -0.11 -0.03 0.05 0.12 0.00 11 6 0.12 -0.15 -0.01 -0.12 0.09 0.02 0.00 0.00 0.00 12 1 0.13 -0.12 -0.12 -0.20 0.19 -0.02 0.02 -0.03 0.03 13 1 0.17 -0.39 0.01 -0.11 0.03 0.03 0.01 0.04 0.00 14 1 0.08 -0.07 0.21 -0.02 0.15 0.08 -0.03 -0.02 -0.03 15 6 -0.13 0.11 0.10 0.06 -0.05 0.11 0.01 0.22 0.04 16 1 -0.12 0.06 0.13 -0.08 0.13 0.09 0.06 0.40 -0.16 17 1 -0.28 0.10 0.14 0.29 -0.02 0.17 0.00 0.29 0.34 18 1 -0.10 0.24 -0.01 -0.02 -0.28 0.09 0.04 0.30 0.00 19 8 -0.01 0.04 0.06 0.01 -0.03 0.06 0.04 -0.12 -0.06 20 8 -0.06 -0.01 -0.12 -0.06 -0.07 -0.12 -0.07 -0.11 -0.09 21 8 0.06 0.07 0.04 0.06 0.04 -0.02 -0.05 -0.01 -0.05 22 8 0.01 0.04 -0.04 0.02 0.07 -0.01 0.04 0.04 0.03 23 1 0.00 0.03 -0.08 0.02 0.10 -0.03 0.03 -0.01 0.03 16 17 18 A A A Frequencies -- 461.3171 511.3839 549.9508 Red. masses -- 4.1365 3.5289 3.2516 Frc consts -- 0.5187 0.5437 0.5794 IR Inten -- 2.1275 11.0968 0.8099 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.31 0.08 0.18 0.10 -0.02 0.07 0.16 -0.03 2 6 -0.03 0.05 0.06 0.03 0.16 -0.05 -0.03 0.20 -0.05 3 1 -0.01 -0.05 0.18 0.09 0.09 -0.02 0.05 0.12 -0.03 4 1 -0.02 -0.01 0.22 0.05 0.34 -0.16 0.00 0.36 -0.11 5 6 0.07 0.01 -0.11 -0.08 0.11 0.03 -0.15 0.10 0.00 6 6 0.16 0.04 0.13 -0.04 0.14 0.00 -0.09 -0.05 0.12 7 1 0.35 0.04 0.16 -0.07 0.29 0.01 -0.14 -0.19 0.10 8 6 -0.05 -0.05 0.03 0.07 0.19 -0.09 0.01 -0.19 0.07 9 1 -0.08 0.09 -0.25 0.07 0.13 0.09 0.06 -0.18 -0.09 10 1 -0.19 -0.31 0.04 0.16 0.31 -0.09 0.00 -0.40 0.08 11 6 -0.05 0.04 -0.01 0.05 -0.03 0.01 0.07 -0.06 -0.02 12 1 -0.12 0.14 -0.07 0.20 -0.20 0.02 0.01 0.02 -0.04 13 1 -0.13 0.06 -0.01 0.15 -0.18 0.02 0.02 -0.02 -0.02 14 1 0.10 0.07 -0.05 -0.23 -0.05 0.17 0.21 -0.04 -0.07 15 6 0.04 0.04 -0.17 0.01 -0.03 0.05 0.03 -0.03 0.05 16 1 0.01 0.04 -0.14 0.02 -0.07 0.08 0.14 -0.05 -0.04 17 1 0.03 0.04 -0.16 0.15 -0.06 -0.12 0.25 -0.06 -0.10 18 1 0.04 0.03 -0.22 -0.01 -0.16 0.19 0.01 -0.18 0.37 19 8 -0.18 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.07 -0.09 20 8 -0.06 -0.12 0.00 -0.06 -0.10 -0.04 -0.01 -0.04 0.01 21 8 0.19 0.07 0.15 0.06 -0.09 0.08 0.01 0.04 -0.05 22 8 -0.04 -0.02 -0.08 -0.09 -0.16 -0.01 0.07 0.12 -0.01 23 1 -0.03 0.11 -0.11 -0.07 -0.03 0.00 0.06 0.08 0.02 19 20 21 A A A Frequencies -- 611.0171 770.3387 785.7202 Red. masses -- 3.8579 2.0688 1.9271 Frc consts -- 0.8486 0.7233 0.7010 IR Inten -- 2.8706 2.6540 1.3389 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.21 -0.06 -0.03 0.00 -0.03 -0.06 0.01 -0.03 2 6 -0.02 0.17 -0.03 0.01 0.05 -0.01 0.02 0.05 0.00 3 1 -0.14 0.31 -0.08 -0.06 0.16 -0.08 -0.08 0.19 -0.08 4 1 -0.06 -0.06 0.06 -0.01 -0.04 -0.02 -0.01 -0.11 0.00 5 6 0.19 0.13 0.05 0.07 0.03 0.02 0.09 0.03 0.03 6 6 0.04 -0.06 -0.09 0.07 -0.03 -0.10 0.08 -0.02 -0.03 7 1 0.04 -0.13 -0.10 0.15 0.12 -0.07 0.10 -0.15 -0.04 8 6 -0.02 -0.07 0.03 -0.05 -0.09 -0.05 0.05 0.07 0.06 9 1 -0.02 -0.10 0.10 -0.20 -0.10 0.45 0.16 0.13 -0.44 10 1 0.02 0.03 0.02 0.30 0.32 -0.06 -0.39 -0.21 0.07 11 6 -0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.03 0.02 12 1 -0.07 0.07 0.03 -0.29 0.20 0.22 0.22 -0.13 -0.25 13 1 -0.02 0.08 0.00 0.25 0.09 -0.02 -0.38 0.01 0.03 14 1 0.11 0.00 -0.07 0.20 0.05 0.02 -0.10 -0.05 -0.11 15 6 0.02 0.01 -0.07 -0.03 -0.02 0.14 -0.01 -0.01 0.12 16 1 -0.26 -0.15 0.32 -0.10 -0.02 0.22 -0.12 -0.02 0.23 17 1 -0.09 -0.07 -0.34 -0.10 -0.02 0.17 -0.08 -0.02 0.12 18 1 -0.05 -0.10 -0.39 -0.04 0.01 0.03 -0.03 -0.01 -0.02 19 8 0.09 -0.04 0.22 -0.06 -0.03 -0.12 -0.07 -0.04 -0.12 20 8 -0.09 -0.11 -0.09 0.01 0.00 0.03 0.01 -0.01 0.02 21 8 -0.12 0.00 -0.05 0.02 0.04 0.06 -0.05 -0.01 -0.05 22 8 0.01 0.01 0.02 -0.01 0.01 -0.02 -0.01 -0.03 0.03 23 1 -0.01 -0.08 0.04 -0.01 0.02 -0.04 -0.01 -0.05 0.03 22 23 24 A A A Frequencies -- 836.5458 935.5323 956.2135 Red. masses -- 2.8407 1.8437 1.4759 Frc consts -- 1.1713 0.9507 0.7951 IR Inten -- 4.0063 5.4109 3.1666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.26 0.01 0.14 -0.26 0.07 0.04 -0.37 0.01 2 6 0.07 -0.08 0.08 -0.01 -0.09 0.05 0.00 0.09 0.07 3 1 -0.13 0.23 -0.10 0.09 -0.13 0.01 -0.05 0.41 -0.26 4 1 0.01 -0.41 0.07 0.02 0.09 -0.08 -0.04 0.06 -0.23 5 6 0.13 0.12 0.12 -0.04 0.09 0.04 0.00 -0.05 0.06 6 6 -0.16 0.02 0.13 -0.01 0.11 -0.10 -0.04 -0.03 -0.04 7 1 -0.34 -0.01 0.10 -0.02 0.26 -0.09 -0.07 0.10 -0.03 8 6 -0.01 0.02 -0.03 -0.06 -0.05 0.06 -0.01 -0.01 -0.01 9 1 -0.01 -0.04 0.10 -0.03 -0.06 0.02 0.08 -0.12 0.01 10 1 0.20 -0.05 -0.03 -0.28 0.16 0.06 -0.11 0.11 -0.01 11 6 0.01 0.01 -0.03 0.09 -0.08 0.03 0.01 0.01 0.02 12 1 0.03 -0.06 0.10 0.02 0.08 -0.18 0.09 -0.04 -0.10 13 1 0.24 -0.13 -0.02 -0.27 0.20 0.01 -0.16 0.03 0.02 14 1 -0.16 0.04 0.17 0.47 -0.13 -0.34 0.00 -0.04 -0.08 15 6 0.07 0.06 -0.11 0.02 0.05 -0.03 0.02 -0.08 -0.08 16 1 -0.05 -0.06 0.10 -0.03 -0.05 0.10 0.08 0.19 -0.36 17 1 0.08 0.00 -0.33 0.07 0.00 -0.26 -0.10 0.04 0.37 18 1 0.03 -0.04 -0.22 -0.02 -0.09 -0.01 0.10 0.23 -0.19 19 8 -0.07 -0.05 -0.12 0.00 -0.01 -0.02 0.00 0.00 0.00 20 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 -0.02 -0.03 0.01 0.02 0.01 0.02 -0.01 0.05 22 8 0.01 0.02 0.00 -0.01 -0.03 0.01 0.01 0.03 -0.03 23 1 0.01 0.00 0.04 -0.01 0.01 -0.01 0.01 0.02 -0.02 25 26 27 A A A Frequencies -- 958.1583 1007.2313 1025.4871 Red. masses -- 2.3367 2.2310 1.4441 Frc consts -- 1.2639 1.3336 0.8947 IR Inten -- 24.7134 6.6954 1.1417 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.24 0.02 0.18 -0.43 0.09 0.24 -0.17 0.09 2 6 -0.02 0.03 0.04 -0.05 -0.04 0.09 -0.10 -0.02 0.01 3 1 0.01 0.16 -0.13 0.08 0.02 -0.10 0.20 -0.23 0.00 4 1 -0.02 0.11 -0.14 -0.02 0.21 -0.19 -0.02 0.47 -0.17 5 6 -0.01 -0.02 0.03 -0.07 0.08 0.06 0.00 0.01 0.00 6 6 0.13 0.11 0.08 0.12 -0.09 -0.07 0.01 0.03 0.02 7 1 0.04 -0.10 0.05 0.15 -0.10 -0.07 0.14 -0.11 0.03 8 6 0.00 0.02 0.03 0.12 -0.05 -0.05 -0.01 0.01 0.03 9 1 -0.30 0.37 -0.03 0.20 -0.14 -0.05 -0.04 0.05 -0.01 10 1 0.14 -0.19 0.03 0.19 -0.08 -0.05 0.06 -0.13 0.03 11 6 0.00 -0.06 -0.04 -0.13 0.08 0.03 0.01 0.01 -0.03 12 1 -0.29 0.18 0.19 -0.06 -0.02 0.07 0.01 -0.03 0.06 13 1 0.30 0.06 -0.05 -0.10 -0.04 0.05 0.15 -0.08 -0.03 14 1 0.28 0.05 0.03 -0.33 0.07 0.15 -0.08 0.04 0.09 15 6 -0.01 -0.04 -0.05 -0.04 0.07 -0.05 0.10 0.00 0.02 16 1 0.09 0.10 -0.25 0.09 -0.07 -0.05 -0.21 0.02 0.28 17 1 -0.01 0.03 0.19 0.20 0.01 -0.35 -0.22 -0.02 0.05 18 1 0.04 0.12 0.00 -0.06 -0.12 0.25 0.06 0.08 -0.48 19 8 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 8 -0.05 0.04 -0.17 0.00 0.04 0.00 -0.03 -0.07 0.02 22 8 -0.03 -0.11 0.09 -0.01 -0.02 0.02 0.01 0.05 -0.04 23 1 -0.02 -0.04 0.06 -0.01 0.01 -0.01 0.00 -0.05 0.01 28 29 30 A A A Frequencies -- 1036.9871 1077.8705 1120.6042 Red. masses -- 3.2349 2.4072 2.1536 Frc consts -- 2.0495 1.6478 1.5934 IR Inten -- 1.6831 4.5595 12.3465 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.14 0.01 -0.04 0.20 -0.03 -0.01 -0.05 0.00 2 6 -0.05 0.01 -0.04 0.01 0.01 -0.05 0.03 -0.03 0.02 3 1 0.10 -0.20 0.07 -0.01 -0.07 0.07 -0.02 0.02 -0.01 4 1 0.00 0.22 0.00 0.02 -0.01 0.08 0.02 -0.12 0.02 5 6 0.02 -0.03 -0.01 0.02 -0.03 0.01 0.03 0.06 -0.05 6 6 -0.12 -0.02 -0.02 -0.01 0.16 0.05 0.05 0.19 -0.03 7 1 -0.20 0.05 -0.03 -0.18 0.51 0.04 0.26 0.23 0.01 8 6 -0.01 -0.08 -0.01 0.19 -0.10 -0.07 -0.09 -0.13 0.08 9 1 0.23 -0.38 0.08 0.24 -0.16 -0.02 0.11 -0.38 0.15 10 1 0.04 -0.01 -0.01 0.23 -0.11 -0.06 0.13 -0.17 0.08 11 6 -0.01 0.05 0.01 -0.14 -0.02 0.11 0.04 0.09 -0.04 12 1 0.16 -0.12 -0.06 -0.27 0.16 0.01 0.34 -0.25 -0.02 13 1 -0.10 -0.09 0.02 -0.37 0.22 0.10 0.09 -0.26 -0.01 14 1 -0.25 -0.01 0.05 0.13 -0.02 -0.10 -0.39 0.04 0.14 15 6 0.08 -0.03 0.02 0.03 -0.02 0.00 -0.05 -0.04 0.02 16 1 -0.16 0.04 0.18 -0.05 0.03 0.03 0.06 0.04 -0.15 17 1 -0.21 -0.01 0.14 -0.07 0.00 0.09 0.03 0.01 0.19 18 1 0.06 0.09 -0.41 0.04 0.07 -0.16 0.00 0.06 0.18 19 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 20 8 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 21 8 0.11 0.24 -0.08 -0.04 -0.07 -0.03 -0.03 -0.04 -0.03 22 8 -0.03 -0.17 0.13 0.00 0.02 -0.02 0.00 0.01 -0.01 23 1 -0.01 0.18 -0.02 0.00 -0.07 0.03 -0.01 -0.06 0.02 31 32 33 A A A Frequencies -- 1158.3993 1180.7833 1246.4306 Red. masses -- 2.1068 2.2191 2.2722 Frc consts -- 1.6657 1.8229 2.0799 IR Inten -- 30.7324 3.6175 2.7705 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.25 0.04 -0.07 -0.17 -0.01 0.03 -0.19 0.02 2 6 -0.09 -0.02 -0.08 0.02 0.05 0.05 0.02 -0.06 0.03 3 1 0.14 -0.36 0.13 -0.06 0.26 -0.12 0.04 -0.11 0.06 4 1 0.00 0.35 0.09 -0.02 -0.03 -0.13 0.00 -0.22 0.05 5 6 0.13 0.05 0.13 -0.08 -0.13 -0.07 -0.04 0.22 -0.12 6 6 0.08 -0.06 0.09 0.08 -0.01 0.15 -0.04 -0.01 0.05 7 1 -0.15 0.03 0.06 0.18 0.13 0.18 0.33 -0.51 0.09 8 6 -0.06 -0.01 -0.08 -0.08 -0.02 -0.11 0.01 0.02 -0.11 9 1 -0.14 -0.01 0.15 -0.13 -0.09 0.23 -0.01 -0.01 0.07 10 1 -0.04 0.34 -0.09 0.03 0.36 -0.12 0.23 0.04 -0.12 11 6 0.05 0.03 0.04 0.05 0.04 0.06 0.00 -0.02 0.07 12 1 0.19 -0.07 -0.16 0.24 -0.08 -0.20 0.00 0.07 -0.13 13 1 -0.21 0.01 0.04 -0.27 0.00 0.06 -0.23 0.12 0.06 14 1 -0.05 -0.05 -0.10 -0.08 -0.07 -0.13 0.09 -0.08 -0.14 15 6 -0.05 -0.04 -0.05 0.05 0.08 0.02 0.01 -0.09 0.03 16 1 0.15 0.05 -0.30 -0.09 -0.12 0.31 -0.10 0.14 -0.06 17 1 0.14 0.03 0.14 -0.05 -0.02 -0.28 -0.13 -0.01 0.33 18 1 0.02 0.09 0.17 -0.05 -0.18 -0.09 0.08 0.19 -0.05 19 8 -0.03 -0.03 -0.01 0.01 0.03 -0.01 0.03 0.05 0.01 20 8 0.01 0.03 -0.01 0.00 -0.02 0.01 -0.03 -0.07 0.01 21 8 -0.04 -0.01 -0.03 -0.03 -0.01 -0.07 0.00 0.01 -0.01 22 8 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.01 23 1 0.00 -0.05 0.03 0.00 -0.04 0.03 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1271.1063 1283.9149 1311.4766 Red. masses -- 3.0755 5.8836 1.3117 Frc consts -- 2.9277 5.7144 1.3292 IR Inten -- 8.9033 4.7047 1.0737 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.23 0.12 -0.05 0.16 -0.05 -0.03 0.07 -0.01 2 6 -0.11 0.02 0.07 0.01 -0.03 -0.07 0.00 0.01 -0.01 3 1 0.27 -0.03 -0.21 -0.06 -0.15 0.14 -0.03 0.03 -0.01 4 1 -0.07 0.27 -0.27 0.02 -0.02 0.15 0.01 0.03 0.01 5 6 0.27 -0.09 -0.17 -0.08 0.03 0.13 0.00 -0.06 0.04 6 6 -0.13 0.04 0.03 0.10 -0.06 -0.02 0.00 0.06 -0.07 7 1 -0.14 -0.08 0.01 -0.40 0.38 -0.08 -0.27 -0.36 -0.16 8 6 0.01 0.03 -0.01 0.01 -0.03 0.06 -0.03 -0.02 -0.02 9 1 0.15 -0.11 -0.02 -0.05 0.08 -0.06 -0.34 0.27 0.07 10 1 0.01 -0.06 -0.01 -0.25 0.18 0.06 0.49 -0.41 -0.03 11 6 -0.01 -0.04 0.01 0.00 0.02 -0.05 0.03 0.04 0.07 12 1 -0.09 0.06 0.00 0.01 -0.05 0.10 0.17 -0.04 -0.16 13 1 0.01 0.07 0.00 0.12 -0.08 -0.04 -0.19 -0.02 0.07 14 1 0.10 -0.01 -0.02 -0.11 0.06 0.12 -0.03 -0.07 -0.13 15 6 -0.10 0.05 0.04 0.04 -0.02 -0.02 0.00 0.02 0.00 16 1 0.12 -0.21 0.07 -0.01 0.09 -0.07 0.04 -0.05 0.00 17 1 0.21 0.04 -0.01 -0.07 -0.02 -0.06 0.05 0.00 -0.08 18 1 -0.10 -0.14 0.43 0.05 0.06 -0.20 -0.02 -0.02 -0.05 19 8 0.02 0.10 -0.02 0.10 0.35 -0.15 0.00 0.02 -0.01 20 8 -0.03 -0.09 0.03 -0.09 -0.33 0.13 0.00 -0.01 0.01 21 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.04 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 23 1 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 37 38 39 A A A Frequencies -- 1344.5314 1370.7587 1405.7306 Red. masses -- 1.3567 1.2731 1.2609 Frc consts -- 1.4450 1.4094 1.4681 IR Inten -- 3.7352 1.2566 33.3811 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.12 0.02 0.03 0.06 0.01 -0.02 -0.07 -0.01 2 6 -0.01 0.00 0.03 -0.01 0.00 -0.02 0.00 0.01 0.00 3 1 0.10 -0.05 -0.02 -0.02 -0.01 0.00 0.02 -0.04 0.04 4 1 -0.03 -0.09 -0.07 0.01 0.05 0.05 -0.01 -0.03 -0.02 5 6 0.01 0.06 -0.09 0.02 -0.02 0.07 -0.01 0.02 -0.02 6 6 -0.02 -0.08 0.00 -0.08 -0.06 -0.02 0.03 -0.07 -0.01 7 1 -0.19 0.55 0.00 0.71 0.39 0.16 -0.15 0.30 -0.02 8 6 0.06 -0.06 0.02 -0.03 0.05 0.00 -0.06 0.07 0.01 9 1 -0.47 0.51 0.01 -0.03 0.05 0.01 0.14 -0.14 -0.01 10 1 -0.03 -0.06 0.03 0.24 -0.31 0.00 0.25 -0.29 0.01 11 6 0.03 0.04 0.00 0.01 -0.01 0.02 -0.03 -0.01 0.03 12 1 0.06 -0.02 0.03 0.01 0.03 -0.06 0.12 -0.10 -0.15 13 1 -0.12 -0.06 0.02 -0.04 0.04 0.02 0.17 0.04 0.01 14 1 -0.16 0.01 0.05 0.03 -0.03 -0.04 0.21 0.01 -0.09 15 6 0.00 -0.01 0.00 -0.02 0.01 0.02 0.01 0.00 -0.03 16 1 -0.08 -0.01 0.08 0.13 0.01 -0.13 -0.11 -0.04 0.12 17 1 -0.06 0.02 0.14 0.10 -0.02 -0.14 -0.03 0.04 0.14 18 1 0.02 0.00 0.10 -0.03 0.02 -0.13 0.03 0.01 0.12 19 8 0.00 -0.02 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.04 0.02 -0.02 22 8 0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.01 23 1 0.01 0.09 -0.06 0.02 0.16 -0.11 -0.06 -0.57 0.38 40 41 42 A A A Frequencies -- 1408.6422 1418.0307 1420.9674 Red. masses -- 1.2495 1.4736 1.2765 Frc consts -- 1.4608 1.7458 1.5185 IR Inten -- 27.0036 34.2842 12.4971 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.10 0.02 0.10 -0.35 -0.07 0.01 0.03 0.01 2 6 0.00 -0.03 0.01 -0.02 0.11 -0.05 0.00 -0.01 0.01 3 1 -0.07 0.10 -0.07 0.13 -0.30 0.28 0.02 0.01 -0.04 4 1 0.03 0.13 -0.01 -0.07 -0.33 0.16 0.00 0.00 -0.02 5 6 0.01 0.00 0.00 0.00 -0.06 0.08 0.01 0.01 -0.02 6 6 -0.06 0.02 -0.01 -0.06 0.04 -0.02 -0.02 0.00 0.01 7 1 0.19 -0.11 0.02 0.35 -0.17 0.04 0.01 -0.02 0.02 8 6 0.05 -0.06 0.00 0.05 -0.05 -0.01 0.04 -0.03 0.00 9 1 -0.18 0.19 0.01 -0.13 0.13 0.03 -0.09 0.11 -0.02 10 1 -0.16 0.16 0.00 -0.15 0.13 -0.01 -0.10 0.13 -0.01 11 6 0.02 0.01 -0.01 -0.02 0.02 0.00 -0.12 0.05 0.04 12 1 -0.04 0.03 0.10 0.05 -0.06 0.02 0.34 -0.35 -0.21 13 1 -0.12 -0.04 0.00 0.05 -0.09 0.01 0.49 -0.19 0.03 14 1 -0.11 0.01 0.05 0.03 0.01 -0.05 0.43 0.06 -0.27 15 6 -0.02 0.00 0.06 0.01 0.03 -0.08 -0.01 0.00 0.04 16 1 0.18 0.08 -0.21 -0.10 -0.19 0.22 0.10 0.08 -0.14 17 1 0.05 -0.07 -0.22 0.00 0.10 0.24 0.00 -0.05 -0.14 18 1 -0.05 0.00 -0.22 0.02 -0.07 0.22 -0.03 0.00 -0.13 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.05 0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 22 8 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 23 1 -0.06 -0.60 0.41 -0.02 -0.16 0.10 0.01 0.12 -0.08 43 44 45 A A A Frequencies -- 1430.0220 1482.1073 1488.4690 Red. masses -- 1.2546 1.0589 1.0583 Frc consts -- 1.5116 1.3705 1.3815 IR Inten -- 15.0825 1.3371 2.5399 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.34 0.05 0.17 0.36 0.12 0.35 0.04 0.10 2 6 0.02 -0.10 0.01 -0.03 0.00 0.02 -0.02 0.00 -0.02 3 1 -0.27 0.33 -0.20 0.42 -0.01 -0.36 0.02 0.11 -0.17 4 1 0.11 0.42 0.02 -0.10 -0.34 -0.14 0.00 -0.09 0.30 5 6 -0.01 0.00 0.02 -0.01 -0.02 0.03 -0.01 0.00 0.00 6 6 -0.04 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 7 1 0.21 -0.05 0.04 0.08 -0.03 0.01 -0.03 -0.01 -0.02 8 6 0.03 -0.02 -0.01 -0.01 -0.01 0.01 0.03 0.03 -0.03 9 1 -0.07 0.08 0.02 0.01 0.02 -0.09 -0.07 -0.08 0.48 10 1 -0.07 0.04 0.00 0.08 0.07 0.00 -0.34 -0.34 0.00 11 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.04 -0.05 -0.02 -0.01 0.01 0.04 0.02 0.02 -0.12 13 1 0.06 -0.05 0.01 -0.03 -0.05 0.00 0.06 0.14 -0.01 14 1 0.05 0.00 -0.05 0.00 -0.01 -0.03 -0.05 0.02 0.07 15 6 0.02 0.01 -0.09 0.02 -0.02 -0.01 0.02 0.01 0.00 16 1 -0.23 -0.14 0.29 -0.30 0.29 0.02 0.07 0.07 -0.11 17 1 -0.02 0.10 0.31 -0.06 -0.08 -0.22 -0.32 -0.01 0.01 18 1 0.07 0.01 0.32 0.11 0.19 0.24 -0.07 -0.28 0.05 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 0.01 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 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1495.2018 1501.1766 1506.2832 Red. masses -- 1.0588 1.0600 1.0471 Frc consts -- 1.3947 1.4074 1.3997 IR Inten -- 1.3516 8.6249 8.3608 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.13 0.09 -0.07 -0.29 -0.08 0.05 -0.01 0.01 2 6 -0.02 0.00 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 3 1 -0.17 0.16 -0.07 -0.28 0.00 0.26 -0.01 0.02 -0.01 4 1 0.04 0.02 0.49 0.06 0.23 0.14 0.00 -0.01 0.05 5 6 0.00 0.00 -0.02 0.04 -0.03 -0.02 0.00 -0.01 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 7 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.03 -0.03 0.00 8 6 -0.03 -0.02 0.03 0.01 0.00 -0.01 -0.01 -0.03 0.00 9 1 0.08 0.05 -0.41 -0.04 0.00 0.11 -0.06 0.06 -0.12 10 1 0.33 0.25 0.00 -0.08 -0.08 0.00 0.11 0.11 -0.01 11 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 12 1 -0.03 0.00 0.11 0.00 0.03 -0.06 0.25 -0.25 -0.16 13 1 -0.06 -0.14 0.01 0.04 0.02 0.00 -0.05 0.61 -0.06 14 1 0.04 -0.03 -0.09 -0.04 -0.02 -0.01 0.12 0.26 0.57 15 6 0.01 0.01 0.01 0.01 -0.03 0.01 0.00 0.00 0.00 16 1 0.03 0.06 -0.06 -0.36 0.43 -0.04 -0.03 0.00 0.02 17 1 -0.20 -0.01 -0.01 -0.05 -0.13 -0.37 0.04 0.00 -0.02 18 1 -0.04 -0.16 0.04 0.13 0.27 0.31 0.02 0.05 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 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 1512.7967 1523.2843 3049.7689 Red. masses -- 1.0533 1.0583 1.0367 Frc consts -- 1.4203 1.4469 5.6809 IR Inten -- 6.2340 9.3607 26.1530 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.00 0.32 -0.03 0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 3 1 -0.02 0.00 0.01 -0.03 0.11 -0.12 0.00 0.00 0.00 4 1 0.00 0.02 0.00 0.00 -0.08 0.31 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.07 0.02 -0.01 0.01 0.00 -0.03 8 6 0.00 0.03 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.01 -0.05 0.16 -0.01 -0.02 0.12 0.02 0.01 0.01 10 1 -0.04 -0.15 -0.02 -0.12 -0.06 0.01 0.00 0.00 -0.05 11 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.04 -0.01 -0.03 12 1 0.11 -0.34 0.59 -0.01 0.02 -0.02 -0.39 -0.36 -0.14 13 1 -0.44 -0.22 0.01 0.03 -0.03 0.00 0.03 0.05 0.67 14 1 0.43 0.18 0.08 -0.03 -0.02 -0.03 -0.11 0.43 -0.19 15 6 0.00 0.00 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 16 1 -0.02 0.02 0.00 -0.06 -0.19 0.19 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 0.60 0.02 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.01 0.10 0.47 -0.21 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 0.00 0.00 0.00 23 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3060.9224 3066.8335 3071.1406 Red. masses -- 1.0786 1.0363 1.0565 Frc consts -- 5.9540 5.7426 5.8711 IR Inten -- 2.6422 9.4991 5.6830 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.04 -0.16 -0.07 0.52 -0.04 -0.02 0.15 2 6 0.00 0.00 0.00 -0.02 0.04 -0.02 -0.01 0.01 -0.01 3 1 0.01 0.02 0.01 -0.23 -0.28 -0.26 -0.07 -0.08 -0.07 4 1 -0.04 0.01 0.00 0.60 -0.11 -0.06 0.18 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.07 0.00 0.00 0.00 0.01 0.00 -0.04 7 1 -0.15 -0.05 0.81 0.00 0.00 -0.01 -0.09 -0.03 0.45 8 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.03 9 1 0.14 0.13 0.06 0.02 0.02 0.01 -0.22 -0.20 -0.09 10 1 -0.02 -0.02 -0.51 0.00 0.00 -0.07 0.02 0.01 0.49 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 13 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 14 1 0.01 -0.03 0.01 0.00 0.00 0.00 -0.02 0.08 -0.03 15 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.03 16 1 0.03 0.03 0.03 0.12 0.11 0.13 -0.22 -0.20 -0.23 17 1 0.00 -0.05 0.01 0.01 -0.14 0.03 -0.02 0.26 -0.06 18 1 -0.06 0.02 0.01 -0.22 0.07 0.02 0.37 -0.12 -0.04 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 -- 3071.8950 3111.1853 3128.0456 Red. masses -- 1.0504 1.0995 1.1020 Frc consts -- 5.8398 6.2703 6.3529 IR Inten -- 28.2757 5.5219 26.3352 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.02 -0.13 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.13 0.02 0.01 0.00 0.00 0.00 -0.01 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 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 7 1 -0.05 -0.02 0.28 0.01 0.00 -0.05 0.01 0.01 -0.06 8 6 0.02 0.02 -0.03 0.04 0.03 0.03 0.02 0.02 0.04 9 1 -0.21 -0.20 -0.09 -0.43 -0.40 -0.15 -0.27 -0.25 -0.09 10 1 0.02 0.02 0.49 0.00 0.00 -0.26 0.00 -0.01 -0.33 11 6 0.00 0.00 0.01 -0.04 -0.03 -0.05 0.02 -0.05 0.06 12 1 -0.02 -0.02 0.00 0.39 0.36 0.13 0.00 -0.01 0.01 13 1 0.00 0.00 -0.02 0.01 0.03 0.50 -0.01 -0.05 -0.50 14 1 -0.02 0.08 -0.03 0.01 -0.09 0.02 -0.17 0.63 -0.25 15 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.26 0.24 0.27 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.28 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.46 0.15 0.05 0.01 0.00 0.00 0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3133.9513 3142.6685 3146.1680 Red. masses -- 1.1013 1.1030 1.1028 Frc consts -- 6.3732 6.4186 6.4317 IR Inten -- 22.1199 3.3489 24.9094 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.09 -0.05 0.35 -0.16 -0.08 0.57 2 6 0.00 0.00 0.00 0.05 0.00 -0.03 0.06 0.00 -0.05 3 1 0.00 0.00 0.00 -0.06 -0.08 -0.08 -0.01 -0.02 -0.03 4 1 0.00 0.00 0.00 -0.41 0.08 0.03 -0.55 0.10 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 8 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.37 0.34 0.13 0.01 0.01 0.01 -0.01 -0.01 0.00 10 1 0.00 0.00 0.24 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 -0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.45 0.40 0.16 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.13 0.45 -0.20 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 -0.07 -0.01 -0.03 0.05 0.00 0.02 16 1 -0.01 -0.01 -0.01 0.33 0.32 0.36 -0.23 -0.22 -0.24 17 1 0.00 0.01 0.00 -0.01 -0.05 0.01 0.01 0.03 0.00 18 1 -0.02 0.01 0.00 0.53 -0.18 -0.06 -0.38 0.12 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 61 62 63 A A A Frequencies -- 3163.1293 3174.1715 3827.6277 Red. masses -- 1.1018 1.1002 1.0685 Frc consts -- 6.4953 6.5311 9.2232 IR Inten -- 6.9878 6.9757 35.0269 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.06 0.37 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.05 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.44 0.57 0.49 0.01 0.02 0.01 0.00 0.00 0.00 4 1 0.26 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 16 1 0.04 0.03 0.04 0.20 0.16 0.20 0.00 0.00 0.00 17 1 0.00 -0.03 0.01 -0.06 0.87 -0.23 0.00 0.00 0.00 18 1 0.06 -0.02 -0.01 -0.24 0.06 0.03 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 0.06 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.96 0.18 0.21 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 1186.335371580.459622260.10319 X 0.98166 -0.18833 -0.02969 Y 0.18797 0.98207 -0.01473 Z 0.03193 0.00887 0.99945 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07301 0.05480 0.03832 Rotational constants (GHZ): 1.52127 1.14191 0.79852 Zero-point vibrational energy 508067.5 (Joules/Mol) 121.43105 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.35 131.07 154.15 165.65 274.87 (Kelvin) 292.17 317.35 330.77 354.46 397.71 423.83 434.58 474.66 513.38 538.87 663.73 735.77 791.26 879.12 1108.34 1130.47 1203.60 1346.02 1375.78 1378.57 1449.18 1475.45 1491.99 1550.81 1612.30 1666.68 1698.88 1793.33 1828.84 1847.26 1886.92 1934.48 1972.21 2022.53 2026.72 2040.23 2044.45 2057.48 2132.42 2141.57 2151.26 2159.86 2167.20 2176.57 2191.66 4387.93 4403.98 4412.48 4418.68 4419.77 4476.30 4500.55 4509.05 4521.59 4526.63 4551.03 4566.92 5507.10 Zero-point correction= 0.193513 (Hartree/Particle) Thermal correction to Energy= 0.205902 Thermal correction to Enthalpy= 0.206846 Thermal correction to Gibbs Free Energy= 0.155090 Sum of electronic and zero-point Energies= -536.986775 Sum of electronic and thermal Energies= -536.974386 Sum of electronic and thermal Enthalpies= -536.973442 Sum of electronic and thermal Free Energies= -537.025198 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.205 44.569 108.931 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.828 Vibrational 127.428 38.608 36.816 Vibration 1 0.596 1.977 4.752 Vibration 2 0.602 1.956 3.636 Vibration 3 0.606 1.944 3.320 Vibration 4 0.608 1.937 3.180 Vibration 5 0.634 1.852 2.218 Vibration 6 0.639 1.836 2.105 Vibration 7 0.647 1.810 1.954 Vibration 8 0.652 1.795 1.880 Vibration 9 0.661 1.769 1.756 Vibration 10 0.678 1.717 1.556 Vibration 11 0.689 1.684 1.448 Vibration 12 0.694 1.670 1.406 Vibration 13 0.713 1.616 1.261 Vibration 14 0.732 1.561 1.136 Vibration 15 0.746 1.524 1.061 Vibration 16 0.819 1.336 0.762 Vibration 17 0.866 1.225 0.630 Vibration 18 0.905 1.140 0.544 Vibration 19 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.461145D-71 -71.336163 -164.257585 Total V=0 0.471315D+18 17.673312 40.694304 Vib (Bot) 0.437332D-85 -85.359189 -196.546796 Vib (Bot) 1 0.399975D+01 0.602033 1.386233 Vib (Bot) 2 0.225658D+01 0.353450 0.813849 Vib (Bot) 3 0.191277D+01 0.281663 0.648552 Vib (Bot) 4 0.177694D+01 0.249672 0.574891 Vib (Bot) 5 0.104723D+01 0.020043 0.046150 Vib (Bot) 6 0.980768D+00 -0.008434 -0.019420 Vib (Bot) 7 0.896582D+00 -0.047410 -0.109165 Vib (Bot) 8 0.856774D+00 -0.067134 -0.154581 Vib (Bot) 9 0.793571D+00 -0.100414 -0.231213 Vib (Bot) 10 0.696838D+00 -0.156868 -0.361202 Vib (Bot) 11 0.647542D+00 -0.188732 -0.434572 Vib (Bot) 12 0.628897D+00 -0.201420 -0.463787 Vib (Bot) 13 0.566396D+00 -0.246880 -0.568461 Vib (Bot) 14 0.514769D+00 -0.288388 -0.664037 Vib (Bot) 15 0.484589D+00 -0.314626 -0.724453 Vib (Bot) 16 0.368299D+00 -0.433799 -0.998860 Vib (Bot) 17 0.318128D+00 -0.497399 -1.145303 Vib (Bot) 18 0.285371D+00 -0.544590 -1.253966 Vib (Bot) 19 0.241606D+00 -0.616892 -1.420447 Vib (V=0) 0.446977D+04 3.650285 8.405093 Vib (V=0) 1 0.453088D+01 0.656183 1.510917 Vib (V=0) 2 0.281131D+01 0.448908 1.033649 Vib (V=0) 3 0.247704D+01 0.393933 0.907064 Vib (V=0) 4 0.234594D+01 0.370317 0.852687 Vib (V=0) 5 0.166047D+01 0.220231 0.507102 Vib (V=0) 6 0.160087D+01 0.204355 0.470544 Vib (V=0) 7 0.152658D+01 0.183719 0.423028 Vib (V=0) 8 0.149200D+01 0.173769 0.400117 Vib (V=0) 9 0.143795D+01 0.157744 0.363220 Vib (V=0) 10 0.135766D+01 0.132792 0.305764 Vib (V=0) 11 0.131811D+01 0.119953 0.276202 Vib (V=0) 12 0.130344D+01 0.115090 0.265005 Vib (V=0) 13 0.125552D+01 0.098822 0.227547 Vib (V=0) 14 0.121763D+01 0.085514 0.196903 Vib (V=0) 15 0.119630D+01 0.077838 0.179229 Vib (V=0) 16 0.112100D+01 0.049607 0.114223 Vib (V=0) 17 0.109263D+01 0.038471 0.088584 Vib (V=0) 18 0.107571D+01 0.031693 0.072976 Vib (V=0) 19 0.105531D+01 0.023382 0.053838 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.736896D+06 5.867406 13.510202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003550 0.000002402 -0.000002872 2 6 0.000000586 0.000010080 -0.000002187 3 1 -0.000002235 0.000001287 0.000003473 4 1 0.000006095 0.000000382 0.000000321 5 6 -0.000021841 0.000000245 0.000004036 6 6 0.000013497 0.000002017 -0.000007539 7 1 -0.000004274 0.000001953 -0.000004276 8 6 -0.000014693 -0.000000132 -0.000004753 9 1 0.000004062 0.000001904 -0.000001057 10 1 -0.000001340 0.000002327 0.000003962 11 6 0.000003381 -0.000001809 0.000005237 12 1 -0.000003688 -0.000002490 0.000001977 13 1 0.000000117 0.000000092 -0.000005195 14 1 0.000003487 0.000002890 0.000002796 15 6 0.000009753 -0.000005620 -0.000000997 16 1 -0.000000804 -0.000001978 0.000005991 17 1 0.000002884 -0.000001385 -0.000001088 18 1 0.000004735 -0.000002952 -0.000000056 19 8 0.000023337 0.000028220 -0.000003417 20 8 -0.000010101 -0.000036081 -0.000009603 21 8 -0.000009640 0.000004744 0.000023190 22 8 0.000015343 -0.000012137 -0.000009872 23 1 -0.000015109 0.000006043 0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036081 RMS 0.000009193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037477 RMS 0.000006374 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 --- 0.00192 0.00214 0.00261 0.00332 0.00394 Eigenvalues --- 0.00617 0.00677 0.00883 0.03537 0.03684 Eigenvalues --- 0.03855 0.04163 0.04349 0.04408 0.04482 Eigenvalues --- 0.04583 0.04606 0.04691 0.05676 0.06682 Eigenvalues --- 0.07012 0.07440 0.07986 0.10658 0.12222 Eigenvalues --- 0.12345 0.12700 0.13195 0.13933 0.14190 Eigenvalues --- 0.14714 0.15195 0.15883 0.17487 0.18023 Eigenvalues --- 0.18873 0.19982 0.20814 0.21625 0.23457 Eigenvalues --- 0.27211 0.28554 0.29069 0.30021 0.31947 Eigenvalues --- 0.32251 0.33326 0.33654 0.33815 0.34079 Eigenvalues --- 0.34181 0.34321 0.34420 0.34564 0.34650 Eigenvalues --- 0.34692 0.34823 0.35240 0.35343 0.39653 Eigenvalues --- 0.43546 0.52532 0.53167 Angle between quadratic step and forces= 72.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023493 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 0.00000 0.00000 0.00001 0.00001 2.05737 R2 2.05436 0.00000 0.00000 0.00001 0.00001 2.05437 R3 2.05824 0.00001 0.00000 0.00002 0.00002 2.05825 R4 2.86911 -0.00001 0.00000 -0.00003 -0.00003 2.86908 R5 2.92669 0.00001 0.00000 -0.00003 -0.00003 2.92666 R6 2.85991 0.00001 0.00000 0.00002 0.00002 2.85993 R7 2.80014 0.00001 0.00000 0.00008 0.00008 2.80022 R8 2.06490 0.00001 0.00000 0.00001 0.00001 2.06491 R9 2.87611 0.00000 0.00000 0.00000 0.00000 2.87611 R10 2.69654 0.00001 0.00000 0.00006 0.00006 2.69659 R11 2.05823 0.00000 0.00000 0.00001 0.00001 2.05824 R12 2.06274 0.00000 0.00000 0.00001 0.00001 2.06275 R13 2.87714 0.00000 0.00000 -0.00001 -0.00001 2.87713 R14 2.05976 0.00001 0.00000 0.00001 0.00001 2.05978 R15 2.06202 0.00001 0.00000 0.00002 0.00002 2.06204 R16 2.05835 0.00000 0.00000 0.00001 0.00001 2.05836 R17 2.05851 0.00001 0.00000 0.00002 0.00002 2.05853 R18 2.05176 0.00000 0.00000 0.00001 0.00001 2.05177 R19 2.05822 0.00000 0.00000 0.00001 0.00001 2.05823 R20 2.45231 -0.00004 0.00000 -0.00008 -0.00008 2.45223 R21 2.69362 0.00001 0.00000 0.00006 0.00006 2.69369 R22 1.81905 0.00001 0.00000 0.00003 0.00003 1.81907 A1 1.88872 0.00000 0.00000 0.00003 0.00003 1.88875 A2 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A3 1.94009 0.00000 0.00000 -0.00001 -0.00001 1.94008 A4 1.90156 0.00000 0.00000 0.00000 0.00000 1.90157 A5 1.91943 0.00000 0.00000 -0.00002 -0.00002 1.91941 A6 1.91192 0.00000 0.00000 -0.00002 -0.00002 1.91190 A7 1.94997 0.00000 0.00000 -0.00001 -0.00001 1.94996 A8 1.95108 -0.00001 0.00000 -0.00003 -0.00003 1.95104 A9 1.78686 0.00000 0.00000 -0.00008 -0.00008 1.78678 A10 1.97939 0.00001 0.00000 0.00008 0.00008 1.97947 A11 1.84588 0.00000 0.00000 0.00006 0.00006 1.84594 A12 1.93826 0.00000 0.00000 -0.00003 -0.00003 1.93823 A13 1.87970 0.00000 0.00000 0.00002 0.00002 1.87972 A14 2.00936 0.00002 0.00000 0.00009 0.00009 2.00945 A15 1.92478 -0.00001 0.00000 -0.00006 -0.00006 1.92473 A16 1.91723 -0.00001 0.00000 -0.00004 -0.00004 1.91719 A17 1.88954 0.00000 0.00000 -0.00002 -0.00002 1.88952 A18 1.84043 -0.00001 0.00000 -0.00001 -0.00001 1.84042 A19 1.89756 0.00000 0.00000 -0.00001 -0.00001 1.89755 A20 1.89525 0.00000 0.00000 0.00003 0.00003 1.89528 A21 1.95988 0.00000 0.00000 -0.00002 -0.00002 1.95986 A22 1.86200 0.00000 0.00000 -0.00001 -0.00001 1.86199 A23 1.92576 0.00000 0.00000 0.00000 0.00000 1.92576 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.93969 0.00000 0.00000 0.00002 0.00002 1.93971 A26 1.93705 0.00000 0.00000 -0.00001 -0.00001 1.93705 A27 1.93399 0.00000 0.00000 -0.00003 -0.00003 1.93397 A28 1.88920 0.00000 0.00000 -0.00001 -0.00001 1.88919 A29 1.88105 0.00000 0.00000 0.00002 0.00002 1.88107 A30 1.88063 0.00000 0.00000 0.00001 0.00001 1.88063 A31 1.89101 0.00001 0.00000 0.00004 0.00004 1.89105 A32 1.95455 0.00000 0.00000 -0.00002 -0.00002 1.95453 A33 1.92421 0.00000 0.00000 0.00000 0.00000 1.92420 A34 1.90267 0.00000 0.00000 -0.00001 -0.00001 1.90266 A35 1.89622 0.00000 0.00000 -0.00001 -0.00001 1.89622 A36 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A37 2.01361 -0.00001 0.00000 -0.00002 -0.00002 2.01358 A38 1.91911 -0.00001 0.00000 -0.00006 -0.00006 1.91905 A39 1.76139 -0.00001 0.00000 -0.00006 -0.00006 1.76133 D1 0.94224 0.00000 0.00000 -0.00016 -0.00016 0.94207 D2 -3.10157 0.00000 0.00000 -0.00009 -0.00009 -3.10166 D3 -1.02573 0.00000 0.00000 -0.00019 -0.00019 -1.02592 D4 -1.14908 0.00000 0.00000 -0.00018 -0.00018 -1.14926 D5 1.09030 0.00000 0.00000 -0.00011 -0.00011 1.09019 D6 -3.11705 0.00000 0.00000 -0.00020 -0.00020 -3.11726 D7 3.04464 0.00000 0.00000 -0.00016 -0.00016 3.04448 D8 -0.99916 0.00000 0.00000 -0.00009 -0.00009 -0.99925 D9 1.07667 0.00000 0.00000 -0.00019 -0.00019 1.07649 D10 -1.06371 0.00000 0.00000 0.00027 0.00027 -1.06343 D11 3.07426 0.00000 0.00000 0.00025 0.00025 3.07451 D12 0.99482 0.00000 0.00000 0.00024 0.00024 0.99505 D13 2.99525 0.00000 0.00000 0.00026 0.00026 2.99551 D14 0.85003 0.00000 0.00000 0.00024 0.00024 0.85027 D15 -1.22941 0.00000 0.00000 0.00023 0.00023 -1.22919 D16 0.86706 0.00000 0.00000 0.00021 0.00021 0.86728 D17 -1.27815 0.00000 0.00000 0.00019 0.00019 -1.27797 D18 2.92559 0.00000 0.00000 0.00018 0.00018 2.92576 D19 -1.19590 0.00000 0.00000 -0.00017 -0.00017 -1.19607 D20 2.98816 0.00000 0.00000 -0.00017 -0.00017 2.98799 D21 0.87710 0.00000 0.00000 -0.00016 -0.00016 0.87694 D22 1.02775 0.00000 0.00000 -0.00015 -0.00015 1.02760 D23 -1.07138 -0.00001 0.00000 -0.00015 -0.00015 -1.07153 D24 3.10075 0.00000 0.00000 -0.00014 -0.00014 3.10062 D25 3.10358 0.00001 0.00000 -0.00004 -0.00004 3.10354 D26 1.00445 0.00001 0.00000 -0.00004 -0.00004 1.00441 D27 -1.10661 0.00001 0.00000 -0.00002 -0.00002 -1.10663 D28 -2.72279 0.00000 0.00000 -0.00003 -0.00003 -2.72282 D29 1.51642 0.00001 0.00000 0.00000 0.00000 1.51641 D30 -0.63796 -0.00001 0.00000 -0.00012 -0.00012 -0.63809 D31 0.77262 0.00000 0.00000 -0.00004 -0.00004 0.77257 D32 -1.24691 0.00000 0.00000 -0.00004 -0.00004 -1.24696 D33 2.90858 0.00000 0.00000 -0.00005 -0.00005 2.90853 D34 -1.35245 0.00000 0.00000 -0.00011 -0.00011 -1.35255 D35 2.91121 0.00000 0.00000 -0.00011 -0.00011 2.91110 D36 0.78352 0.00000 0.00000 -0.00012 -0.00012 0.78340 D37 2.89830 0.00000 0.00000 -0.00006 -0.00006 2.89823 D38 0.87877 0.00000 0.00000 -0.00006 -0.00006 0.87871 D39 -1.24892 0.00000 0.00000 -0.00008 -0.00008 -1.24899 D40 -1.54174 0.00001 0.00000 -0.00014 -0.00014 -1.54187 D41 0.51072 0.00000 0.00000 -0.00015 -0.00015 0.51057 D42 2.56195 -0.00001 0.00000 -0.00021 -0.00021 2.56174 D43 1.02397 0.00000 0.00000 0.00009 0.00009 1.02406 D44 -1.07940 0.00000 0.00000 0.00009 0.00009 -1.07931 D45 3.11501 0.00000 0.00000 0.00010 0.00010 3.11512 D46 -3.13930 0.00000 0.00000 0.00007 0.00007 -3.13923 D47 1.04051 0.00000 0.00000 0.00007 0.00007 1.04059 D48 -1.04826 0.00000 0.00000 0.00009 0.00009 -1.04817 D49 -1.08928 0.00000 0.00000 0.00006 0.00006 -1.08922 D50 3.09053 0.00000 0.00000 0.00006 0.00006 3.09059 D51 1.00176 0.00000 0.00000 0.00008 0.00008 1.00184 D52 -1.90709 0.00000 0.00000 -0.00042 -0.00042 -1.90751 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001118 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.182806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5487 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5134 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4818 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.522 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4269 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0892 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5225 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0857 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4254 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2157 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9504 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1591 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9514 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.9752 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5448 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.725 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7884 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.3795 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.4106 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.7611 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.0544 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6988 -DE/DX = 0.0 ! ! A14 A(5,6,8) 115.1278 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.2819 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8494 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.2628 -DE/DX = 0.0 ! ! A18 A(8,6,21) 105.4486 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.7221 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.5897 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.2927 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.6848 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.3378 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.0355 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.1361 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.9849 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8097 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.2432 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7763 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.7521 -DE/DX = 0.0 ! ! A31 A(5,15,16) 108.3471 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.9873 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.249 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.015 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6456 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5354 -DE/DX = 0.0 ! ! A37 A(5,19,20) 115.3711 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.9566 -DE/DX = 0.0 ! ! A39 A(21,22,23) 100.9204 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.9862 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.7066 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.7701 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.8377 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.4695 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.5939 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.4452 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.2476 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.6889 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.946 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 176.1421 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 56.9987 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 171.6151 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 48.7031 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -70.4402 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 49.6791 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -73.2328 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 167.6238 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -68.5202 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.2087 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 50.2542 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 58.8856 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -61.3854 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.66 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 177.8218 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 57.5507 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.4038 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -156.0046 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 86.8844 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -36.5527 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.2676 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.4428 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.6496 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -77.4894 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 166.8002 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 44.8926 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 166.0602 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 50.3498 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -71.5578 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -88.335 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 29.2621 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 146.7887 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 58.6693 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -61.845 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 178.4771 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) -179.8686 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 59.6171 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -60.0608 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -62.4112 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 177.0744 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 57.3965 -DE/DX = 0.0 ! ! 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THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 5 days 9 hours 1 minutes 18.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 11:56:40 2017.