Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699685/Gau-12898.inp" -scrdir="/scratch/8699685/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12929. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Jan-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=2-mp-avtz-r07.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.56848 -1.5771 -1.61711 6 1.75599 -1.44027 -0.54657 1 1.58556 -2.39783 -0.04267 1 2.80626 -1.16137 -0.41152 6 0.83101 -0.37224 0.04012 6 -0.64434 -0.71324 -0.24984 1 -0.82628 -1.71298 0.17224 1 -0.75104 -0.81811 -1.33865 6 -1.71778 0.2522 0.27225 1 -1.52723 1.26202 -0.10869 1 -1.66292 0.3185 1.36638 6 -3.12816 -0.19479 -0.13513 1 -3.36026 -1.19404 0.25617 1 -3.23363 -0.23286 -1.22692 1 -3.88706 0.4974 0.24793 6 1.13791 -0.10055 1.50926 1 0.87624 -0.98525 2.10114 1 0.57469 0.75286 1.89009 1 2.20549 0.10194 1.64753 8 1.19098 0.8319 -0.78268 8 0.83702 1.98812 -0.25187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.095 estimate D2E/DX2 ! ! R4 R(2,5) 1.5299 estimate D2E/DX2 ! ! R5 R(5,6) 1.5418 estimate D2E/DX2 ! ! R6 R(5,16) 1.5252 estimate D2E/DX2 ! ! R7 R(5,20) 1.5022 estimate D2E/DX2 ! ! R8 R(6,7) 1.1003 estimate D2E/DX2 ! ! R9 R(6,8) 1.099 estimate D2E/DX2 ! ! R10 R(6,9) 1.5352 estimate D2E/DX2 ! ! R11 R(9,10) 1.096 estimate D2E/DX2 ! ! R12 R(9,11) 1.0975 estimate D2E/DX2 ! ! R13 R(9,12) 1.5346 estimate D2E/DX2 ! ! R14 R(12,13) 1.0979 estimate D2E/DX2 ! ! R15 R(12,14) 1.0975 estimate D2E/DX2 ! ! R16 R(12,15) 1.0963 estimate D2E/DX2 ! ! R17 R(16,17) 1.0961 estimate D2E/DX2 ! ! R18 R(16,18) 1.0911 estimate D2E/DX2 ! ! R19 R(16,19) 1.0954 estimate D2E/DX2 ! ! R20 R(20,21) 1.3206 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2849 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4528 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0079 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.369 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.8645 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7809 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.6118 estimate D2E/DX2 ! ! A8 A(2,5,16) 111.8441 estimate D2E/DX2 ! ! A9 A(2,5,20) 101.8101 estimate D2E/DX2 ! ! A10 A(6,5,16) 114.4 estimate D2E/DX2 ! ! A11 A(6,5,20) 107.6735 estimate D2E/DX2 ! ! A12 A(16,5,20) 109.6694 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.6811 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4779 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.7774 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.0977 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.9839 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2095 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.8555 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.0025 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.6642 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.3893 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.6279 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.1585 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3936 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2539 estimate D2E/DX2 ! ! A27 A(9,12,15) 111.0733 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.6167 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6846 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6356 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.1661 estimate D2E/DX2 ! ! A32 A(5,16,18) 111.8169 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.5254 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.6379 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.2829 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.3272 estimate D2E/DX2 ! ! A37 A(5,20,21) 114.6726 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.979 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -176.2458 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -59.2266 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.7625 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 64.0127 estimate D2E/DX2 ! ! D6 D(3,2,5,20) -178.9681 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.5351 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -55.6897 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 61.3296 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.0042 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.4378 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 179.801 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -70.3779 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 176.1801 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 52.4189 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 167.451 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 54.009 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -69.7522 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -67.5924 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 172.1704 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 51.4043 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 59.156 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -61.0812 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 178.1527 estimate D2E/DX2 ! ! D25 D(20,5,16,17) -179.7683 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 59.9945 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -60.7716 estimate D2E/DX2 ! ! D28 D(2,5,20,21) -161.199 estimate D2E/DX2 ! ! D29 D(6,5,20,21) 82.4361 estimate D2E/DX2 ! ! D30 D(16,5,20,21) -42.6165 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 56.1867 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -60.6024 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 178.039 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 177.8075 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 61.0183 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -60.3403 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -66.7012 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 176.5097 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 55.1511 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 59.5925 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -60.4834 estimate D2E/DX2 ! ! D42 D(6,9,12,15) 179.6323 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -178.4241 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 61.5 estimate D2E/DX2 ! ! D45 D(10,9,12,15) -58.3843 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -62.254 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 177.6701 estimate D2E/DX2 ! ! D48 D(11,9,12,15) 57.7858 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.568479 -1.577104 -1.617111 2 6 0 1.755987 -1.440270 -0.546573 3 1 0 1.585563 -2.397833 -0.042672 4 1 0 2.806261 -1.161370 -0.411522 5 6 0 0.831006 -0.372235 0.040123 6 6 0 -0.644337 -0.713241 -0.249844 7 1 0 -0.826278 -1.712977 0.172236 8 1 0 -0.751042 -0.818107 -1.338645 9 6 0 -1.717783 0.252202 0.272246 10 1 0 -1.527228 1.262016 -0.108691 11 1 0 -1.662923 0.318497 1.366379 12 6 0 -3.128159 -0.194790 -0.135130 13 1 0 -3.360259 -1.194038 0.256169 14 1 0 -3.233633 -0.232855 -1.226918 15 1 0 -3.887062 0.497396 0.247925 16 6 0 1.137909 -0.100552 1.509259 17 1 0 0.876238 -0.985253 2.101137 18 1 0 0.574685 0.752863 1.890094 19 1 0 2.205495 0.101938 1.647527 20 8 0 1.190979 0.831900 -0.782682 21 8 0 0.837017 1.988117 -0.251868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095415 0.000000 3 H 1.775597 1.095394 0.000000 4 H 1.777184 1.095034 1.776230 0.000000 5 C 2.177613 1.529870 2.163159 2.174477 0.000000 6 C 2.740845 2.525505 2.802361 3.483330 1.541753 7 H 2.992505 2.694281 2.516384 3.720267 2.135798 8 H 2.456379 2.701788 3.103998 3.692126 2.145385 9 C 4.208984 3.949937 4.246640 4.788810 2.634412 10 H 4.463108 4.274762 4.805031 4.974297 2.873011 11 H 4.789204 4.294368 4.462794 5.032350 2.907877 12 C 5.115219 5.057211 5.203953 6.018971 3.967012 13 H 5.286622 5.184689 5.098979 6.202648 4.276533 14 H 5.001953 5.178516 5.414261 6.165009 4.259825 15 H 6.127384 6.019118 6.198098 6.927261 4.802042 16 C 3.484220 2.530476 2.808271 2.756471 1.525242 17 H 3.828166 2.826901 2.663539 3.173241 2.150724 18 H 4.326299 3.484631 3.832016 3.733853 2.180353 19 H 3.725967 2.719290 3.080575 2.489287 2.167443 20 O 2.577223 2.353240 3.336838 2.592300 1.502175 21 O 3.887123 3.561628 4.454283 3.717886 2.378352 6 7 8 9 10 6 C 0.000000 7 H 1.100330 0.000000 8 H 1.099032 1.757616 0.000000 9 C 1.535234 2.160257 2.162202 0.000000 10 H 2.168193 3.069338 2.538142 1.095969 0.000000 11 H 2.171216 2.500568 3.072548 1.097512 1.756267 12 C 2.539945 2.774531 2.736358 1.534574 2.164708 13 H 2.804184 2.587934 3.081034 2.188515 3.086313 14 H 2.808896 3.153371 2.553089 2.186452 2.529207 15 H 3.496953 3.776225 3.752649 2.183228 2.506120 16 C 2.578029 2.871511 3.491930 3.132030 3.402544 17 H 2.813050 2.673724 3.808947 3.406623 3.963610 18 H 2.866149 3.315735 3.827565 2.850176 2.944897 19 H 3.519386 3.829105 4.301723 4.160059 4.285243 20 O 2.457593 3.384907 2.608268 3.147987 2.833357 21 O 3.080868 4.079769 3.402633 3.132906 2.477373 11 12 13 14 15 11 H 0.000000 12 C 2.159840 0.000000 13 H 2.530075 1.097944 0.000000 14 H 3.081608 1.097531 1.771850 0.000000 15 H 2.495944 1.096260 1.771592 1.770705 0.000000 16 C 2.835609 4.572989 4.795775 5.158929 5.215251 17 H 2.947367 4.654129 4.625517 5.341638 5.321811 18 H 2.338769 4.325579 4.684434 5.019033 4.761215 19 H 3.884662 5.631499 5.881586 6.161058 6.263747 20 O 3.609266 4.486465 5.088949 4.572553 5.192354 21 O 3.414096 4.527840 5.291629 4.738526 4.978852 16 17 18 19 20 16 C 0.000000 17 H 1.096124 0.000000 18 H 1.091134 1.776660 0.000000 19 H 1.095381 1.776139 1.772592 0.000000 20 O 2.474930 3.423086 2.744048 2.732765 0.000000 21 O 2.748571 3.791978 2.486498 3.006344 1.320564 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.568479 -1.577104 -1.617111 2 6 0 1.755987 -1.440270 -0.546573 3 1 0 1.585563 -2.397833 -0.042672 4 1 0 2.806261 -1.161370 -0.411522 5 6 0 0.831006 -0.372235 0.040123 6 6 0 -0.644337 -0.713241 -0.249844 7 1 0 -0.826278 -1.712977 0.172236 8 1 0 -0.751042 -0.818107 -1.338645 9 6 0 -1.717783 0.252202 0.272246 10 1 0 -1.527228 1.262016 -0.108691 11 1 0 -1.662923 0.318497 1.366379 12 6 0 -3.128159 -0.194790 -0.135130 13 1 0 -3.360259 -1.194038 0.256169 14 1 0 -3.233633 -0.232855 -1.226918 15 1 0 -3.887062 0.497397 0.247925 16 6 0 1.137909 -0.100552 1.509259 17 1 0 0.876238 -0.985253 2.101137 18 1 0 0.574685 0.752863 1.890094 19 1 0 2.205495 0.101938 1.647527 20 8 0 1.190979 0.831900 -0.782682 21 8 0 0.837017 1.988117 -0.251868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6830266 1.3393390 1.1455186 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2172559308 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2036579480 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -386.821113881 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0068 = 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36154 -19.31553 -10.36649 -10.29581 -10.29107 Alpha occ. eigenvalues -- -10.28685 -10.28596 -10.27781 -1.28153 -0.98794 Alpha occ. eigenvalues -- -0.89904 -0.86224 -0.80235 -0.78789 -0.69707 Alpha occ. eigenvalues -- -0.66585 -0.59599 -0.59423 -0.56969 -0.54957 Alpha occ. eigenvalues -- -0.53338 -0.51002 -0.49299 -0.48898 -0.47729 Alpha occ. eigenvalues -- -0.47168 -0.45864 -0.44610 -0.42904 -0.41454 Alpha occ. eigenvalues -- -0.41115 -0.35902 -0.35417 Alpha virt. eigenvalues -- 0.02793 0.03407 0.03658 0.04220 0.05195 Alpha virt. eigenvalues -- 0.05400 0.05749 0.06077 0.06886 0.07495 Alpha virt. eigenvalues -- 0.07881 0.08261 0.09475 0.10017 0.10677 Alpha virt. eigenvalues -- 0.11152 0.11775 0.11879 0.12386 0.12484 Alpha virt. eigenvalues -- 0.13087 0.13508 0.13996 0.14507 0.14583 Alpha virt. eigenvalues -- 0.15045 0.15300 0.15896 0.16138 0.17019 Alpha virt. eigenvalues -- 0.17682 0.17991 0.18196 0.18779 0.19648 Alpha virt. eigenvalues -- 0.20267 0.20705 0.20886 0.21399 0.22110 Alpha virt. eigenvalues -- 0.22827 0.23189 0.23599 0.24274 0.24819 Alpha virt. eigenvalues -- 0.24942 0.25663 0.26396 0.26917 0.27416 Alpha virt. eigenvalues -- 0.27460 0.28567 0.28837 0.29209 0.29491 Alpha virt. eigenvalues -- 0.30534 0.31168 0.31252 0.31762 0.32283 Alpha virt. eigenvalues -- 0.32798 0.33482 0.34158 0.34529 0.34711 Alpha virt. eigenvalues -- 0.34820 0.35721 0.36026 0.36281 0.36688 Alpha virt. eigenvalues -- 0.36972 0.37634 0.38000 0.38158 0.38795 Alpha virt. eigenvalues -- 0.38932 0.39579 0.40049 0.40743 0.41035 Alpha virt. eigenvalues -- 0.41179 0.41582 0.42143 0.42580 0.42941 Alpha virt. eigenvalues -- 0.43175 0.43855 0.44534 0.44730 0.45051 Alpha virt. eigenvalues -- 0.45662 0.45719 0.46723 0.47510 0.47780 Alpha virt. eigenvalues -- 0.48124 0.48466 0.48825 0.49407 0.49766 Alpha virt. eigenvalues -- 0.50267 0.51334 0.51802 0.52547 0.52967 Alpha virt. eigenvalues -- 0.53423 0.53683 0.54284 0.55041 0.55880 Alpha virt. eigenvalues -- 0.56100 0.56429 0.56929 0.58172 0.58917 Alpha virt. eigenvalues -- 0.58973 0.59559 0.60686 0.60916 0.61327 Alpha virt. eigenvalues -- 0.61736 0.62411 0.62795 0.63556 0.63733 Alpha virt. eigenvalues -- 0.65006 0.65282 0.66874 0.67426 0.67697 Alpha virt. eigenvalues -- 0.68786 0.69120 0.70630 0.71798 0.72338 Alpha virt. eigenvalues -- 0.72615 0.73313 0.73714 0.74466 0.74883 Alpha virt. eigenvalues -- 0.75773 0.76270 0.77362 0.77751 0.78539 Alpha virt. eigenvalues -- 0.78769 0.79114 0.80593 0.81292 0.81540 Alpha virt. eigenvalues -- 0.81738 0.83005 0.83272 0.83989 0.84161 Alpha virt. eigenvalues -- 0.84747 0.85483 0.85939 0.86221 0.87528 Alpha virt. eigenvalues -- 0.88038 0.88316 0.89036 0.89446 0.90410 Alpha virt. eigenvalues -- 0.90647 0.91092 0.91888 0.92102 0.92658 Alpha virt. eigenvalues -- 0.93480 0.93796 0.94935 0.95333 0.95871 Alpha virt. eigenvalues -- 0.96224 0.96534 0.97532 0.97825 0.98793 Alpha virt. eigenvalues -- 0.98824 1.00130 1.00593 1.00921 1.02387 Alpha virt. eigenvalues -- 1.02965 1.03683 1.04947 1.05399 1.06026 Alpha virt. eigenvalues -- 1.06859 1.07484 1.07673 1.08502 1.09000 Alpha virt. eigenvalues -- 1.09784 1.10258 1.10643 1.11254 1.11564 Alpha virt. eigenvalues -- 1.12421 1.13166 1.13741 1.13802 1.14914 Alpha virt. eigenvalues -- 1.15370 1.16091 1.17720 1.18404 1.18527 Alpha virt. eigenvalues -- 1.19139 1.19830 1.20817 1.22292 1.23055 Alpha virt. eigenvalues -- 1.23387 1.24000 1.24761 1.25799 1.26010 Alpha virt. eigenvalues -- 1.27047 1.27896 1.28322 1.28785 1.29359 Alpha virt. eigenvalues -- 1.29891 1.30302 1.32675 1.33101 1.34068 Alpha virt. eigenvalues -- 1.34982 1.35452 1.35980 1.36702 1.38062 Alpha virt. eigenvalues -- 1.38994 1.39555 1.39904 1.40640 1.41523 Alpha virt. eigenvalues -- 1.42168 1.43248 1.43995 1.44888 1.45741 Alpha virt. eigenvalues -- 1.46737 1.47773 1.48741 1.49102 1.50388 Alpha virt. eigenvalues -- 1.50614 1.51392 1.52746 1.53849 1.54581 Alpha virt. eigenvalues -- 1.54826 1.55467 1.56013 1.56954 1.58078 Alpha virt. eigenvalues -- 1.58269 1.58524 1.59620 1.60094 1.60336 Alpha virt. eigenvalues -- 1.60906 1.61433 1.62094 1.62819 1.63464 Alpha virt. eigenvalues -- 1.63923 1.64488 1.64944 1.65297 1.66255 Alpha virt. eigenvalues -- 1.66619 1.67882 1.68104 1.68773 1.69672 Alpha virt. eigenvalues -- 1.69843 1.70333 1.71467 1.72446 1.73681 Alpha virt. eigenvalues -- 1.74530 1.75635 1.76536 1.76629 1.77449 Alpha virt. eigenvalues -- 1.78174 1.79100 1.79735 1.80701 1.80804 Alpha virt. eigenvalues -- 1.81502 1.83056 1.83496 1.83769 1.84743 Alpha virt. eigenvalues -- 1.85810 1.86976 1.87772 1.88855 1.90412 Alpha virt. eigenvalues -- 1.91449 1.92372 1.93075 1.93441 1.94481 Alpha virt. eigenvalues -- 1.95989 1.96824 1.96983 1.98130 1.98405 Alpha virt. eigenvalues -- 1.99815 2.01422 2.01963 2.02831 2.03836 Alpha virt. eigenvalues -- 2.04910 2.05087 2.07679 2.07796 2.09306 Alpha virt. eigenvalues -- 2.10025 2.10933 2.11772 2.13151 2.13207 Alpha virt. eigenvalues -- 2.14098 2.15388 2.16846 2.17010 2.18664 Alpha virt. eigenvalues -- 2.19983 2.20484 2.21987 2.23104 2.24044 Alpha virt. eigenvalues -- 2.24350 2.25534 2.25978 2.27766 2.29562 Alpha virt. eigenvalues -- 2.30334 2.31404 2.31943 2.33170 2.34564 Alpha virt. eigenvalues -- 2.34830 2.36647 2.37463 2.39588 2.40561 Alpha virt. eigenvalues -- 2.41303 2.42509 2.43528 2.46537 2.47026 Alpha virt. eigenvalues -- 2.49401 2.51468 2.52576 2.56283 2.56614 Alpha virt. eigenvalues -- 2.59019 2.59613 2.60414 2.63539 2.65488 Alpha virt. eigenvalues -- 2.68697 2.69423 2.71557 2.71944 2.75325 Alpha virt. eigenvalues -- 2.77841 2.80678 2.85888 2.88976 2.91341 Alpha virt. eigenvalues -- 2.93898 2.94622 2.98986 3.04518 3.07318 Alpha virt. eigenvalues -- 3.09362 3.12371 3.13435 3.15775 3.19893 Alpha virt. eigenvalues -- 3.22532 3.23226 3.24824 3.26285 3.27403 Alpha virt. eigenvalues -- 3.29056 3.31192 3.32537 3.33296 3.34279 Alpha virt. eigenvalues -- 3.35353 3.36329 3.37693 3.38147 3.40219 Alpha virt. eigenvalues -- 3.41640 3.43689 3.44521 3.46090 3.46279 Alpha virt. eigenvalues -- 3.46712 3.48432 3.49671 3.50664 3.51702 Alpha virt. eigenvalues -- 3.52661 3.53540 3.54251 3.55021 3.55925 Alpha virt. eigenvalues -- 3.57283 3.58592 3.59343 3.61307 3.61700 Alpha virt. eigenvalues -- 3.62649 3.63463 3.63929 3.64871 3.65417 Alpha virt. eigenvalues -- 3.66629 3.67883 3.68889 3.69301 3.71117 Alpha virt. eigenvalues -- 3.72738 3.72809 3.73639 3.74326 3.74916 Alpha virt. eigenvalues -- 3.76141 3.77845 3.78146 3.79988 3.80352 Alpha virt. eigenvalues -- 3.81021 3.84126 3.84298 3.84888 3.87976 Alpha virt. eigenvalues -- 3.88231 3.88983 3.91138 3.91646 3.93610 Alpha virt. eigenvalues -- 3.93809 3.94979 3.96567 3.98360 3.98740 Alpha virt. eigenvalues -- 4.01443 4.02024 4.03099 4.03340 4.05689 Alpha virt. eigenvalues -- 4.05806 4.07311 4.08226 4.09915 4.11771 Alpha virt. eigenvalues -- 4.12018 4.12440 4.13530 4.15083 4.16725 Alpha virt. eigenvalues -- 4.17599 4.19538 4.21099 4.23207 4.24755 Alpha virt. eigenvalues -- 4.25593 4.27554 4.29669 4.30510 4.31167 Alpha virt. eigenvalues -- 4.35304 4.36853 4.39146 4.39692 4.41742 Alpha virt. eigenvalues -- 4.42422 4.43910 4.44437 4.46310 4.47999 Alpha virt. eigenvalues -- 4.49847 4.50376 4.52282 4.52846 4.54251 Alpha virt. eigenvalues -- 4.54839 4.57086 4.57930 4.58995 4.59852 Alpha virt. eigenvalues -- 4.61445 4.62793 4.63538 4.64426 4.66354 Alpha virt. eigenvalues -- 4.68280 4.71109 4.71400 4.71927 4.73630 Alpha virt. eigenvalues -- 4.75151 4.76377 4.79251 4.80492 4.81435 Alpha virt. eigenvalues -- 4.82256 4.84358 4.86151 4.87564 4.87862 Alpha virt. eigenvalues -- 4.90655 4.92741 4.93372 4.96084 4.97992 Alpha virt. eigenvalues -- 4.98799 5.00384 5.01684 5.02910 5.04678 Alpha virt. eigenvalues -- 5.06001 5.06650 5.07969 5.09524 5.12497 Alpha virt. eigenvalues -- 5.13055 5.13959 5.16053 5.16781 5.18242 Alpha virt. eigenvalues -- 5.19457 5.21083 5.22741 5.24280 5.24565 Alpha virt. eigenvalues -- 5.25369 5.28701 5.28868 5.29871 5.32037 Alpha virt. eigenvalues -- 5.35107 5.35790 5.38021 5.40061 5.40694 Alpha virt. eigenvalues -- 5.42495 5.44885 5.46683 5.47255 5.49980 Alpha virt. eigenvalues -- 5.52630 5.53335 5.54635 5.55966 5.59786 Alpha virt. eigenvalues -- 5.62289 5.63652 5.68706 5.71088 5.74611 Alpha virt. eigenvalues -- 5.76540 5.81489 5.82287 5.84767 5.86388 Alpha virt. eigenvalues -- 5.87007 5.89665 5.90054 5.93533 5.95449 Alpha virt. eigenvalues -- 5.96272 5.97818 6.00264 6.02591 6.03862 Alpha virt. eigenvalues -- 6.05983 6.06861 6.12066 6.28010 6.28956 Alpha virt. eigenvalues -- 6.32050 6.34462 6.35494 6.42018 6.49063 Alpha virt. eigenvalues -- 6.51558 6.53319 6.56909 6.57149 6.59318 Alpha virt. eigenvalues -- 6.63083 6.64417 6.66196 6.66809 6.71717 Alpha virt. eigenvalues -- 6.73938 6.77666 6.82698 6.87478 6.92465 Alpha virt. eigenvalues -- 7.01476 7.05088 7.15172 7.18387 7.22909 Alpha virt. eigenvalues -- 7.28524 7.42231 7.49027 7.81971 7.94314 Alpha virt. eigenvalues -- 8.38135 13.69931 15.51449 17.07735 17.31561 Alpha virt. eigenvalues -- 17.41396 17.77380 18.08119 19.37549 Beta occ. eigenvalues -- -19.35252 -19.29871 -10.36680 -10.29554 -10.29105 Beta occ. eigenvalues -- -10.28676 -10.28591 -10.27778 -1.25249 -0.96653 Beta occ. eigenvalues -- -0.88869 -0.85094 -0.80129 -0.78709 -0.69569 Beta occ. eigenvalues -- -0.65712 -0.59014 -0.56645 -0.56032 -0.54801 Beta occ. eigenvalues -- -0.50968 -0.49584 -0.49011 -0.48628 -0.47496 Beta occ. eigenvalues -- -0.45981 -0.45216 -0.44450 -0.42049 -0.41262 Beta occ. eigenvalues -- -0.40638 -0.33888 Beta virt. eigenvalues -- -0.02579 0.02794 0.03409 0.03665 0.04230 Beta virt. eigenvalues -- 0.05204 0.05400 0.05755 0.06119 0.06889 Beta virt. eigenvalues -- 0.07497 0.07886 0.08265 0.09486 0.10040 Beta virt. eigenvalues -- 0.10698 0.11187 0.11783 0.11918 0.12387 Beta virt. eigenvalues -- 0.12538 0.13178 0.13565 0.14009 0.14535 Beta virt. eigenvalues -- 0.14619 0.15109 0.15314 0.15924 0.16176 Beta virt. eigenvalues -- 0.17108 0.17975 0.18075 0.18222 0.18898 Beta virt. eigenvalues -- 0.19675 0.20365 0.20764 0.20934 0.21419 Beta virt. eigenvalues -- 0.22441 0.22987 0.23291 0.23662 0.24369 Beta virt. eigenvalues -- 0.24919 0.25003 0.25751 0.26454 0.27103 Beta virt. eigenvalues -- 0.27500 0.27657 0.28683 0.28969 0.29255 Beta virt. eigenvalues -- 0.29523 0.30624 0.31260 0.31294 0.31881 Beta virt. eigenvalues -- 0.32367 0.32818 0.33510 0.34198 0.34535 Beta virt. eigenvalues -- 0.34704 0.34944 0.35746 0.36046 0.36301 Beta virt. eigenvalues -- 0.36694 0.36970 0.37656 0.38018 0.38209 Beta virt. eigenvalues -- 0.38826 0.38931 0.39607 0.40093 0.40780 Beta virt. eigenvalues -- 0.41037 0.41257 0.41589 0.42161 0.42581 Beta virt. eigenvalues -- 0.42958 0.43191 0.43924 0.44560 0.44761 Beta virt. eigenvalues -- 0.45073 0.45655 0.45746 0.46793 0.47527 Beta virt. eigenvalues -- 0.47827 0.48129 0.48483 0.48845 0.49400 Beta virt. eigenvalues -- 0.49781 0.50288 0.51373 0.51827 0.52585 Beta virt. eigenvalues -- 0.52965 0.53460 0.53714 0.54332 0.55075 Beta virt. eigenvalues -- 0.55892 0.56129 0.56442 0.56963 0.58222 Beta virt. eigenvalues -- 0.58989 0.59034 0.59602 0.60727 0.60942 Beta virt. eigenvalues -- 0.61367 0.61740 0.62493 0.62814 0.63573 Beta virt. eigenvalues -- 0.63809 0.65087 0.65350 0.66895 0.67477 Beta virt. eigenvalues -- 0.67763 0.68855 0.69185 0.70677 0.71820 Beta virt. eigenvalues -- 0.72382 0.72668 0.73361 0.73752 0.74486 Beta virt. eigenvalues -- 0.74981 0.75827 0.76375 0.77392 0.77830 Beta virt. eigenvalues -- 0.78579 0.78834 0.79180 0.80718 0.81322 Beta virt. eigenvalues -- 0.81567 0.81757 0.83031 0.83440 0.84082 Beta virt. eigenvalues -- 0.84322 0.84817 0.85510 0.86044 0.86375 Beta virt. eigenvalues -- 0.87570 0.88062 0.88488 0.89077 0.89545 Beta virt. eigenvalues -- 0.90455 0.90687 0.91221 0.91930 0.92285 Beta virt. eigenvalues -- 0.92744 0.93552 0.93902 0.95015 0.95374 Beta virt. eigenvalues -- 0.95926 0.96348 0.96608 0.97642 0.97880 Beta virt. eigenvalues -- 0.98838 0.98984 1.00142 1.00698 1.01001 Beta virt. eigenvalues -- 1.02505 1.03040 1.03717 1.05007 1.05448 Beta virt. eigenvalues -- 1.06065 1.06977 1.07546 1.07740 1.08512 Beta virt. eigenvalues -- 1.09029 1.09865 1.10272 1.10706 1.11305 Beta virt. eigenvalues -- 1.11701 1.12511 1.13233 1.13761 1.13856 Beta virt. eigenvalues -- 1.14945 1.15436 1.16225 1.17811 1.18430 Beta virt. eigenvalues -- 1.18613 1.19192 1.19875 1.20967 1.22302 Beta virt. eigenvalues -- 1.23103 1.23421 1.24023 1.24797 1.25863 Beta virt. eigenvalues -- 1.26071 1.27097 1.27931 1.28387 1.28801 Beta virt. eigenvalues -- 1.29464 1.29924 1.30391 1.32763 1.33116 Beta virt. eigenvalues -- 1.34120 1.35146 1.35532 1.36015 1.36835 Beta virt. eigenvalues -- 1.38136 1.39059 1.39677 1.39965 1.40710 Beta virt. eigenvalues -- 1.41636 1.42246 1.43290 1.44163 1.45023 Beta virt. eigenvalues -- 1.45805 1.46790 1.47854 1.48890 1.49217 Beta virt. eigenvalues -- 1.50491 1.50663 1.51436 1.52779 1.53875 Beta virt. eigenvalues -- 1.54653 1.54941 1.55511 1.56100 1.56976 Beta virt. eigenvalues -- 1.58184 1.58309 1.58553 1.59684 1.60168 Beta virt. eigenvalues -- 1.60427 1.60952 1.61440 1.62206 1.62871 Beta virt. eigenvalues -- 1.63509 1.63941 1.64551 1.65043 1.65416 Beta virt. eigenvalues -- 1.66303 1.66671 1.67922 1.68147 1.68826 Beta virt. eigenvalues -- 1.69751 1.69912 1.70413 1.71577 1.72520 Beta virt. eigenvalues -- 1.73831 1.74587 1.75753 1.76620 1.76702 Beta virt. eigenvalues -- 1.77493 1.78271 1.79137 1.79809 1.80838 Beta virt. eigenvalues -- 1.80891 1.81552 1.83075 1.83597 1.83823 Beta virt. eigenvalues -- 1.84797 1.85999 1.87041 1.87861 1.88956 Beta virt. eigenvalues -- 1.90526 1.91505 1.92449 1.93189 1.93512 Beta virt. eigenvalues -- 1.94547 1.96131 1.96882 1.97042 1.98311 Beta virt. eigenvalues -- 1.98567 1.99991 2.01574 2.02219 2.02991 Beta virt. eigenvalues -- 2.04076 2.05037 2.05268 2.07711 2.08088 Beta virt. eigenvalues -- 2.09609 2.10286 2.11014 2.11945 2.13247 Beta virt. eigenvalues -- 2.13338 2.14322 2.15915 2.17053 2.17167 Beta virt. eigenvalues -- 2.19210 2.20474 2.20618 2.22340 2.23255 Beta virt. eigenvalues -- 2.24198 2.24566 2.26141 2.26349 2.28276 Beta virt. eigenvalues -- 2.29787 2.30561 2.31699 2.32286 2.33356 Beta virt. eigenvalues -- 2.35000 2.35142 2.36967 2.37876 2.39930 Beta virt. eigenvalues -- 2.40765 2.41696 2.42657 2.43786 2.46994 Beta virt. eigenvalues -- 2.47446 2.49745 2.51712 2.52971 2.56419 Beta virt. eigenvalues -- 2.56853 2.59453 2.60054 2.60826 2.64080 Beta virt. eigenvalues -- 2.66006 2.69018 2.69662 2.71695 2.72521 Beta virt. eigenvalues -- 2.75799 2.78074 2.81058 2.86087 2.89262 Beta virt. eigenvalues -- 2.91858 2.94300 2.94981 2.99414 3.04752 Beta virt. eigenvalues -- 3.07613 3.09682 3.12602 3.13597 3.16276 Beta virt. eigenvalues -- 3.19987 3.22657 3.23623 3.24968 3.26484 Beta virt. eigenvalues -- 3.27582 3.29316 3.31461 3.32693 3.33361 Beta virt. eigenvalues -- 3.34427 3.35779 3.36657 3.37780 3.38364 Beta virt. eigenvalues -- 3.40386 3.41765 3.43750 3.44667 3.46153 Beta virt. eigenvalues -- 3.46397 3.46751 3.48543 3.49726 3.50764 Beta virt. eigenvalues -- 3.51898 3.52688 3.53583 3.54329 3.55111 Beta virt. eigenvalues -- 3.55980 3.57339 3.58643 3.59396 3.61373 Beta virt. eigenvalues -- 3.61790 3.62692 3.63522 3.63988 3.64947 Beta virt. eigenvalues -- 3.65478 3.66676 3.67912 3.68995 3.69433 Beta virt. eigenvalues -- 3.71155 3.72780 3.72895 3.73678 3.74368 Beta virt. eigenvalues -- 3.74942 3.76192 3.77895 3.78181 3.80034 Beta virt. eigenvalues -- 3.80374 3.81102 3.84159 3.84352 3.84921 Beta virt. eigenvalues -- 3.88043 3.88315 3.89097 3.91173 3.91740 Beta virt. eigenvalues -- 3.93650 3.93867 3.95016 3.96627 3.98444 Beta virt. eigenvalues -- 3.98776 4.01498 4.02091 4.03107 4.03371 Beta virt. eigenvalues -- 4.05744 4.05842 4.07387 4.08329 4.09975 Beta virt. eigenvalues -- 4.11833 4.12125 4.12533 4.13603 4.15138 Beta virt. eigenvalues -- 4.16768 4.17676 4.19594 4.21326 4.23305 Beta virt. eigenvalues -- 4.24816 4.25678 4.27674 4.29714 4.30672 Beta virt. eigenvalues -- 4.31491 4.35398 4.36897 4.39434 4.39781 Beta virt. eigenvalues -- 4.41823 4.42633 4.44015 4.44564 4.46464 Beta virt. eigenvalues -- 4.48256 4.50089 4.50457 4.52390 4.52945 Beta virt. eigenvalues -- 4.54278 4.55042 4.57391 4.57988 4.59314 Beta virt. eigenvalues -- 4.59908 4.61562 4.63102 4.64412 4.64767 Beta virt. eigenvalues -- 4.66918 4.68554 4.71530 4.72102 4.72549 Beta virt. eigenvalues -- 4.73678 4.75463 4.76633 4.79339 4.80703 Beta virt. eigenvalues -- 4.81802 4.82420 4.84539 4.86188 4.87690 Beta virt. eigenvalues -- 4.87955 4.90906 4.92855 4.93557 4.96375 Beta virt. eigenvalues -- 4.98102 4.98987 5.00579 5.01704 5.03081 Beta virt. eigenvalues -- 5.04757 5.06109 5.06742 5.08057 5.09568 Beta virt. eigenvalues -- 5.12546 5.13098 5.14142 5.16156 5.16987 Beta virt. eigenvalues -- 5.18292 5.19479 5.21128 5.22922 5.24342 Beta virt. eigenvalues -- 5.24678 5.25440 5.28775 5.28925 5.29903 Beta virt. eigenvalues -- 5.32081 5.35134 5.35833 5.38092 5.40129 Beta virt. eigenvalues -- 5.40765 5.42537 5.44914 5.46732 5.47290 Beta virt. eigenvalues -- 5.50022 5.52668 5.53525 5.54655 5.55986 Beta virt. eigenvalues -- 5.59842 5.62354 5.63686 5.68741 5.71235 Beta virt. eigenvalues -- 5.74775 5.77196 5.81544 5.82736 5.84821 Beta virt. eigenvalues -- 5.86519 5.87103 5.89750 5.90131 5.94110 Beta virt. eigenvalues -- 5.95712 5.96600 5.97885 6.00463 6.03085 Beta virt. eigenvalues -- 6.04605 6.06630 6.08039 6.12416 6.29196 Beta virt. eigenvalues -- 6.30552 6.34794 6.35864 6.36451 6.45143 Beta virt. eigenvalues -- 6.49141 6.53725 6.55056 6.57021 6.57963 Beta virt. eigenvalues -- 6.59454 6.63354 6.65813 6.67897 6.68375 Beta virt. eigenvalues -- 6.73102 6.74652 6.78720 6.87929 6.92798 Beta virt. eigenvalues -- 6.94054 7.05527 7.07622 7.18496 7.21003 Beta virt. eigenvalues -- 7.24260 7.31537 7.43977 7.52094 7.83035 Beta virt. eigenvalues -- 7.95610 8.39136 13.72684 15.52865 17.07739 Beta virt. eigenvalues -- 17.31573 17.41432 17.77396 18.08138 19.37570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.416325 0.497578 -0.001156 -0.000392 -0.106384 -0.042348 2 C 0.497578 7.221460 0.429657 0.442838 -0.790251 -0.024219 3 H -0.001156 0.429657 0.374155 -0.003329 -0.055113 0.010146 4 H -0.000392 0.442838 -0.003329 0.400070 -0.066190 0.003961 5 C -0.106384 -0.790251 -0.055113 -0.066190 6.961560 -0.594544 6 C -0.042348 -0.024219 0.010146 0.003961 -0.594544 6.506493 7 H 0.003930 -0.009243 -0.015081 0.000254 0.007778 0.158423 8 H -0.043889 -0.168332 -0.004268 -0.009501 -0.143285 0.499133 9 C 0.005161 -0.005472 0.001121 0.001319 -0.002425 0.067786 10 H 0.001990 0.010498 -0.000328 0.000017 0.024880 -0.041628 11 H 0.000294 -0.006860 0.000272 -0.000541 0.070949 -0.046057 12 C -0.001406 -0.006560 0.001368 -0.000033 -0.070339 0.050033 13 H -0.000106 0.000144 0.000218 -0.000043 -0.005673 -0.008295 14 H 0.000077 -0.000390 0.000116 0.000079 0.010515 -0.009260 15 H -0.000125 0.000152 0.000123 0.000006 -0.007833 0.003822 16 C 0.005688 -0.137427 -0.008277 -0.036742 -0.554090 -0.079438 17 H -0.003106 -0.028623 -0.002735 0.000738 0.082229 -0.006530 18 H 0.002806 0.036050 0.000868 -0.001775 -0.071568 -0.057992 19 H -0.004826 -0.045892 0.001543 -0.014573 -0.145798 0.038093 20 O 0.039418 0.023563 -0.006742 0.018911 -0.484790 0.242482 21 O -0.003715 0.022388 0.000126 -0.001261 -0.100822 0.051996 7 8 9 10 11 12 1 H 0.003930 -0.043889 0.005161 0.001990 0.000294 -0.001406 2 C -0.009243 -0.168332 -0.005472 0.010498 -0.006860 -0.006560 3 H -0.015081 -0.004268 0.001121 -0.000328 0.000272 0.001368 4 H 0.000254 -0.009501 0.001319 0.000017 -0.000541 -0.000033 5 C 0.007778 -0.143285 -0.002425 0.024880 0.070949 -0.070339 6 C 0.158423 0.499133 0.067786 -0.041628 -0.046057 0.050033 7 H 0.612076 -0.039658 -0.017278 0.025311 -0.018474 -0.051534 8 H -0.039658 0.626828 -0.093824 -0.028999 0.010933 0.006488 9 C -0.017278 -0.093824 5.700442 0.439068 0.398827 -0.078798 10 H 0.025311 -0.028999 0.439068 0.376339 -0.018663 -0.050277 11 H -0.018474 0.010933 0.398827 -0.018663 0.456515 -0.038651 12 C -0.051534 0.006488 -0.078798 -0.050277 -0.038651 6.119535 13 H -0.004859 -0.005154 0.004745 -0.002895 -0.004584 0.398909 14 H -0.005259 -0.005199 0.002454 -0.002404 0.002362 0.393911 15 H -0.005511 0.002876 -0.038237 -0.005352 -0.003168 0.433316 16 C 0.045018 0.040352 -0.027160 0.007225 -0.021698 -0.009332 17 H -0.013543 0.007340 -0.000101 -0.002944 0.004484 0.001489 18 H 0.004674 -0.005531 -0.005203 0.004744 -0.006908 -0.004055 19 H 0.001698 0.008178 0.001901 -0.000134 0.000806 -0.000195 20 O -0.000290 0.012315 0.003818 -0.006318 -0.000847 0.003830 21 O -0.007369 -0.010710 0.008958 -0.013027 -0.020142 0.003878 13 14 15 16 17 18 1 H -0.000106 0.000077 -0.000125 0.005688 -0.003106 0.002806 2 C 0.000144 -0.000390 0.000152 -0.137427 -0.028623 0.036050 3 H 0.000218 0.000116 0.000123 -0.008277 -0.002735 0.000868 4 H -0.000043 0.000079 0.000006 -0.036742 0.000738 -0.001775 5 C -0.005673 0.010515 -0.007833 -0.554090 0.082229 -0.071568 6 C -0.008295 -0.009260 0.003822 -0.079438 -0.006530 -0.057992 7 H -0.004859 -0.005259 -0.005511 0.045018 -0.013543 0.004674 8 H -0.005154 -0.005199 0.002876 0.040352 0.007340 -0.005531 9 C 0.004745 0.002454 -0.038237 -0.027160 -0.000101 -0.005203 10 H -0.002895 -0.002404 -0.005352 0.007225 -0.002944 0.004744 11 H -0.004584 0.002362 -0.003168 -0.021698 0.004484 -0.006908 12 C 0.398909 0.393911 0.433316 -0.009332 0.001489 -0.004055 13 H 0.359199 0.011259 -0.007140 0.002525 0.000062 0.000048 14 H 0.011259 0.345891 -0.006166 -0.001630 0.000081 -0.000178 15 H -0.007140 -0.006166 0.364503 -0.000238 -0.000045 -0.000350 16 C 0.002525 -0.001630 -0.000238 6.722735 0.329764 0.405337 17 H 0.000062 0.000081 -0.000045 0.329764 0.370726 -0.019144 18 H 0.000048 -0.000178 -0.000350 0.405337 -0.019144 0.387352 19 H 0.000086 -0.000177 0.000044 0.520239 -0.001358 -0.014722 20 O -0.000089 -0.001222 0.001101 0.081924 -0.009927 -0.001739 21 O 0.000919 0.000273 0.000146 -0.012582 -0.002963 -0.000836 19 20 21 1 H -0.004826 0.039418 -0.003715 2 C -0.045892 0.023563 0.022388 3 H 0.001543 -0.006742 0.000126 4 H -0.014573 0.018911 -0.001261 5 C -0.145798 -0.484790 -0.100822 6 C 0.038093 0.242482 0.051996 7 H 0.001698 -0.000290 -0.007369 8 H 0.008178 0.012315 -0.010710 9 C 0.001901 0.003818 0.008958 10 H -0.000134 -0.006318 -0.013027 11 H 0.000806 -0.000847 -0.020142 12 C -0.000195 0.003830 0.003878 13 H 0.000086 -0.000089 0.000919 14 H -0.000177 -0.001222 0.000273 15 H 0.000044 0.001101 0.000146 16 C 0.520239 0.081924 -0.012582 17 H -0.001358 -0.009927 -0.002963 18 H -0.014722 -0.001739 -0.000836 19 H 0.449627 0.001882 0.002629 20 O 0.001882 8.667023 -0.255218 21 O 0.002629 -0.255218 8.736886 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001988 -0.001447 0.001909 -0.001830 0.000567 0.002971 2 C -0.001447 0.052246 -0.004327 0.015135 -0.034195 -0.004504 3 H 0.001909 -0.004327 -0.001497 -0.000334 0.008035 -0.008123 4 H -0.001830 0.015135 -0.000334 0.006654 -0.018585 -0.000369 5 C 0.000567 -0.034195 0.008035 -0.018585 -0.075939 0.109176 6 C 0.002971 -0.004504 -0.008123 -0.000369 0.109176 -0.101212 7 H -0.000271 0.002556 0.002309 -0.000019 -0.035922 0.051096 8 H 0.001045 -0.015251 -0.000504 -0.001989 0.002287 -0.025201 9 C -0.000198 -0.005085 0.000377 -0.000744 0.005655 -0.016629 10 H -0.000129 -0.000962 0.000140 -0.000198 -0.007950 0.001001 11 H -0.000111 -0.002175 0.000013 -0.000256 0.000693 -0.009006 12 C 0.000162 0.001048 -0.000148 0.000196 0.008242 0.000809 13 H 0.000063 0.000053 -0.000038 -0.000012 0.001354 -0.001467 14 H 0.000027 0.000189 0.000016 0.000016 -0.000262 0.000633 15 H 0.000005 -0.000019 -0.000036 0.000024 0.001667 -0.000149 16 C -0.000040 -0.001509 0.002379 0.000325 0.011160 0.030803 17 H -0.000041 -0.003176 -0.000435 -0.001005 -0.000377 -0.004484 18 H 0.000083 0.003775 0.000275 0.001061 -0.001466 0.008512 19 H 0.000182 -0.002164 -0.000472 -0.000435 0.001268 -0.001435 20 O -0.001754 0.007754 0.000710 0.005751 -0.019496 -0.032382 21 O 0.000093 0.000371 0.000099 -0.000817 0.039121 -0.002599 7 8 9 10 11 12 1 H -0.000271 0.001045 -0.000198 -0.000129 -0.000111 0.000162 2 C 0.002556 -0.015251 -0.005085 -0.000962 -0.002175 0.001048 3 H 0.002309 -0.000504 0.000377 0.000140 0.000013 -0.000148 4 H -0.000019 -0.001989 -0.000744 -0.000198 -0.000256 0.000196 5 C -0.035922 0.002287 0.005655 -0.007950 0.000693 0.008242 6 C 0.051096 -0.025201 -0.016629 0.001001 -0.009006 0.000809 7 H -0.029686 0.007333 0.006883 -0.002194 0.002892 0.002249 8 H 0.007333 0.021460 0.009346 0.005364 0.004511 -0.008443 9 C 0.006883 0.009346 0.011641 0.004338 0.001886 -0.010104 10 H -0.002194 0.005364 0.004338 0.002686 0.003947 -0.002854 11 H 0.002892 0.004511 0.001886 0.003947 0.009852 -0.008809 12 C 0.002249 -0.008443 -0.010104 -0.002854 -0.008809 0.014735 13 H 0.000595 -0.002295 -0.003250 -0.001046 -0.002029 0.003966 14 H -0.000015 -0.001232 -0.000492 -0.000751 -0.000809 0.001330 15 H 0.000705 -0.000105 0.000176 0.001124 0.000223 -0.001564 16 C -0.010428 -0.000639 -0.002241 -0.002899 0.001018 0.001750 17 H 0.002114 0.000721 0.000564 0.000496 0.000640 -0.000540 18 H -0.001520 -0.001970 -0.000931 -0.002050 -0.002124 0.001333 19 H 0.000138 0.000101 0.000397 0.000126 0.000092 0.000030 20 O 0.002596 0.019869 0.005855 0.007433 0.002749 -0.003794 21 O 0.001261 -0.010766 -0.006344 -0.008063 -0.003546 0.002970 13 14 15 16 17 18 1 H 0.000063 0.000027 0.000005 -0.000040 -0.000041 0.000083 2 C 0.000053 0.000189 -0.000019 -0.001509 -0.003176 0.003775 3 H -0.000038 0.000016 -0.000036 0.002379 -0.000435 0.000275 4 H -0.000012 0.000016 0.000024 0.000325 -0.001005 0.001061 5 C 0.001354 -0.000262 0.001667 0.011160 -0.000377 -0.001466 6 C -0.001467 0.000633 -0.000149 0.030803 -0.004484 0.008512 7 H 0.000595 -0.000015 0.000705 -0.010428 0.002114 -0.001520 8 H -0.002295 -0.001232 -0.000105 -0.000639 0.000721 -0.001970 9 C -0.003250 -0.000492 0.000176 -0.002241 0.000564 -0.000931 10 H -0.001046 -0.000751 0.001124 -0.002899 0.000496 -0.002050 11 H -0.002029 -0.000809 0.000223 0.001018 0.000640 -0.002124 12 C 0.003966 0.001330 -0.001564 0.001750 -0.000540 0.001333 13 H 0.003575 0.001026 -0.001414 0.000302 -0.000066 0.000247 14 H 0.001026 0.000048 -0.000103 0.000106 -0.000027 0.000088 15 H -0.001414 -0.000103 -0.000437 0.000183 -0.000031 0.000080 16 C 0.000302 0.000106 0.000183 -0.023977 0.006470 -0.004998 17 H -0.000066 -0.000027 -0.000031 0.006470 -0.001916 0.000016 18 H 0.000247 0.000088 0.000080 -0.004998 0.000016 0.001683 19 H 0.000005 0.000004 0.000000 0.001488 0.000265 -0.000145 20 O -0.000464 -0.000412 -0.000260 -0.008111 0.000095 0.001445 21 O 0.000245 0.000594 -0.000006 -0.005587 0.000980 -0.006575 19 20 21 1 H 0.000182 -0.001754 0.000093 2 C -0.002164 0.007754 0.000371 3 H -0.000472 0.000710 0.000099 4 H -0.000435 0.005751 -0.000817 5 C 0.001268 -0.019496 0.039121 6 C -0.001435 -0.032382 -0.002599 7 H 0.000138 0.002596 0.001261 8 H 0.000101 0.019869 -0.010766 9 C 0.000397 0.005855 -0.006344 10 H 0.000126 0.007433 -0.008063 11 H 0.000092 0.002749 -0.003546 12 C 0.000030 -0.003794 0.002970 13 H 0.000005 -0.000464 0.000245 14 H 0.000004 -0.000412 0.000594 15 H 0.000000 -0.000260 -0.000006 16 C 0.001488 -0.008111 -0.005587 17 H 0.000265 0.000095 0.000980 18 H -0.000145 0.001445 -0.006575 19 H -0.000013 -0.002584 0.002347 20 O -0.002584 0.478605 -0.165092 21 O 0.002347 -0.165092 0.861382 Mulliken charges and spin densities: 1 2 1 H 0.234186 -0.000700 2 C -1.461059 0.008316 3 H 0.277316 0.000350 4 H 0.266188 0.002569 5 C 2.041196 -0.004966 6 C -0.722056 -0.002560 7 H 0.328939 0.002673 8 H 0.343909 0.003645 9 C -0.367101 0.001102 10 H 0.282896 -0.002440 11 H 0.241151 -0.000351 12 C -1.101577 0.002565 13 H 0.260724 -0.000649 14 H 0.264867 -0.000026 15 H 0.268078 0.000061 16 C -1.272194 -0.004446 17 H 0.294105 0.000262 18 H 0.348122 -0.003183 19 H 0.200949 -0.000803 20 O -0.329085 0.298512 21 O -0.399554 0.700069 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.683368 0.010534 5 C 2.041196 -0.004966 6 C -0.049208 0.003759 9 C 0.156946 -0.001689 12 C -0.307908 0.001951 16 C -0.429018 -0.008170 20 O -0.329085 0.298512 21 O -0.399554 0.700069 Electronic spatial extent (au): = 1191.1095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4392 Y= -2.7249 Z= 0.9662 Tot= 2.9243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1895 YY= -54.3794 ZZ= -50.6478 XY= -3.2267 XZ= 1.2759 YZ= 1.2139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5495 YY= -2.6405 ZZ= 1.0911 XY= -3.2267 XZ= 1.2759 YZ= 1.2139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6141 YYY= -0.4487 ZZZ= -3.8284 XYY= -1.3193 XXY= 2.5856 XXZ= 1.4042 XZZ= 1.7088 YZZ= 1.6466 YYZ= 2.2479 XYZ= 2.2566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -964.5828 YYYY= -387.5163 ZZZZ= -241.4322 XXXY= -0.2141 XXXZ= -4.2871 YYYX= -0.9823 YYYZ= -3.6244 ZZZX= -2.6747 ZZZY= -1.0749 XXYY= -226.9824 XXZZ= -203.4975 YYZZ= -103.2337 XXYZ= 1.6964 YYXZ= -0.5259 ZZXY= 0.9911 N-N= 4.102036579480D+02 E-N=-1.722326971581D+03 KE= 3.841926383496D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.49971 -0.17831 -0.16668 2 C(13) 0.00047 0.52402 0.18698 0.17479 3 H(1) -0.00019 -0.84721 -0.30230 -0.28260 4 H(1) -0.00002 -0.10991 -0.03922 -0.03666 5 C(13) -0.00893 -10.04463 -3.58418 -3.35053 6 C(13) 0.00977 10.98448 3.91953 3.66403 7 H(1) 0.00107 4.77779 1.70483 1.59370 8 H(1) -0.00002 -0.10240 -0.03654 -0.03416 9 C(13) 0.00094 1.05224 0.37546 0.35099 10 H(1) 0.00062 2.75121 0.98170 0.91771 11 H(1) -0.00005 -0.21588 -0.07703 -0.07201 12 C(13) 0.00155 1.74331 0.62205 0.58150 13 H(1) 0.00001 0.05489 0.01959 0.01831 14 H(1) -0.00002 -0.06986 -0.02493 -0.02330 15 H(1) 0.00000 -0.00845 -0.00301 -0.00282 16 C(13) 0.00073 0.82397 0.29401 0.27485 17 H(1) -0.00046 -2.07513 -0.74046 -0.69219 18 H(1) -0.00014 -0.62692 -0.22370 -0.20912 19 H(1) -0.00002 -0.08511 -0.03037 -0.02839 20 O(17) 0.04083 -24.75246 -8.83229 -8.25653 21 O(17) 0.03878 -23.50688 -8.38784 -7.84105 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003789 0.006838 -0.003050 2 Atom -0.005490 0.011085 -0.005595 3 Atom -0.002229 0.004366 -0.002137 4 Atom 0.000072 0.004715 -0.004786 5 Atom -0.002991 0.007911 -0.004920 6 Atom 0.014860 -0.001038 -0.013822 7 Atom -0.001167 0.003911 -0.002745 8 Atom 0.000402 0.002532 -0.002934 9 Atom 0.004242 0.000972 -0.005214 10 Atom 0.014322 -0.005237 -0.009084 11 Atom 0.001870 -0.001664 -0.000206 12 Atom 0.004228 -0.001749 -0.002479 13 Atom 0.001211 -0.000071 -0.001140 14 Atom 0.002088 -0.000874 -0.001214 15 Atom 0.002172 -0.000948 -0.001224 16 Atom -0.010831 -0.001200 0.012031 17 Atom -0.003079 0.001404 0.001676 18 Atom -0.007060 -0.003389 0.010449 19 Atom -0.002854 -0.001181 0.004035 20 Atom 1.151883 -0.806825 -0.345058 21 Atom 2.145888 -1.496019 -0.649869 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002085 -0.000589 0.003957 2 Atom -0.002505 0.000383 0.000983 3 Atom -0.001000 0.000223 -0.001057 4 Atom -0.006464 0.000500 -0.000636 5 Atom 0.002827 -0.001263 -0.006931 6 Atom 0.017233 -0.003412 -0.001952 7 Atom 0.002956 -0.000688 -0.002045 8 Atom 0.007058 0.003209 0.003318 9 Atom 0.007948 -0.004191 -0.003370 10 Atom 0.005997 -0.003575 -0.001035 11 Atom 0.002892 -0.003967 -0.002010 12 Atom 0.002328 0.000358 0.000059 13 Atom 0.001447 -0.000394 -0.000277 14 Atom 0.001512 0.000816 0.000331 15 Atom 0.000667 -0.000505 -0.000039 16 Atom 0.000129 0.001885 -0.006292 17 Atom 0.000429 -0.000297 -0.004258 18 Atom 0.001149 -0.003323 -0.007899 19 Atom -0.003438 0.004830 -0.006069 20 Atom 0.167381 0.972710 0.023724 21 Atom 0.280248 1.751797 0.117888 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.397 -0.855 -0.799 -0.3714 -0.3663 0.8532 1 H(1) Bbb -0.0041 -2.194 -0.783 -0.732 0.9124 0.0262 0.4084 Bcc 0.0086 4.591 1.638 1.531 -0.1719 0.9301 0.3245 Baa -0.0063 -0.843 -0.301 -0.281 0.7625 0.1456 -0.6304 2 C(13) Bbb -0.0052 -0.700 -0.250 -0.234 0.6307 0.0502 0.7744 Bcc 0.0115 1.544 0.551 0.515 -0.1444 0.9881 0.0536 Baa -0.0024 -1.289 -0.460 -0.430 0.8612 0.0481 -0.5060 3 H(1) Bbb -0.0023 -1.210 -0.432 -0.404 0.4868 0.2085 0.8483 Bcc 0.0047 2.499 0.892 0.834 -0.1463 0.9768 -0.1562 Baa -0.0048 -2.581 -0.921 -0.861 -0.1292 -0.0214 0.9914 4 H(1) Bbb -0.0045 -2.385 -0.851 -0.795 0.8082 0.5770 0.1178 Bcc 0.0093 4.966 1.772 1.656 -0.5745 0.8165 -0.0572 Baa -0.0079 -1.067 -0.381 -0.356 0.0056 0.3996 0.9167 5 C(13) Bbb -0.0036 -0.490 -0.175 -0.163 0.9782 -0.1925 0.0779 Bcc 0.0116 1.556 0.555 0.519 0.2076 0.8962 -0.3920 Baa -0.0142 -1.909 -0.681 -0.637 0.1301 -0.0233 0.9912 6 C(13) Bbb -0.0120 -1.617 -0.577 -0.539 -0.5291 0.8439 0.0893 Bcc 0.0263 3.526 1.258 1.176 0.8385 0.5361 -0.0975 Baa -0.0033 -1.783 -0.636 -0.595 -0.1400 0.3211 0.9366 7 H(1) Bbb -0.0025 -1.315 -0.469 -0.439 0.9063 -0.3394 0.2518 Bcc 0.0058 3.099 1.106 1.034 0.3987 0.8841 -0.2435 Baa -0.0057 -3.055 -1.090 -1.019 0.7830 -0.5890 -0.1998 8 H(1) Bbb -0.0045 -2.398 -0.856 -0.800 -0.0526 -0.3828 0.9223 Bcc 0.0102 5.453 1.946 1.819 0.6197 0.7117 0.3307 Baa -0.0069 -0.921 -0.328 -0.307 0.2428 0.1650 0.9559 9 C(13) Bbb -0.0055 -0.739 -0.264 -0.246 -0.6254 0.7799 0.0242 Bcc 0.0124 1.660 0.592 0.554 0.7416 0.6038 -0.2925 Baa -0.0096 -5.135 -1.832 -1.713 0.1357 0.0480 0.9896 10 H(1) Bbb -0.0069 -3.697 -1.319 -1.233 -0.2730 0.9620 -0.0092 Bcc 0.0166 8.832 3.152 2.946 0.9524 0.2689 -0.1437 Baa -0.0034 -1.812 -0.646 -0.604 0.6712 -0.5671 0.4774 11 H(1) Bbb -0.0031 -1.633 -0.583 -0.545 0.1249 0.7213 0.6812 Bcc 0.0065 3.445 1.229 1.149 0.7307 0.3976 -0.5550 Baa -0.0026 -0.347 -0.124 -0.116 -0.2960 0.7826 0.5476 12 C(13) Bbb -0.0025 -0.330 -0.118 -0.110 0.1403 -0.5315 0.8354 Bcc 0.0050 0.677 0.242 0.226 0.9448 0.3241 0.0475 Baa -0.0012 -0.646 -0.230 -0.215 0.0702 0.1507 0.9861 13 H(1) Bbb -0.0010 -0.539 -0.193 -0.180 -0.5544 0.8277 -0.0870 Bcc 0.0022 1.185 0.423 0.395 0.8293 0.5406 -0.1417 Baa -0.0015 -0.806 -0.287 -0.269 -0.4036 0.9101 0.0937 14 H(1) Bbb -0.0014 -0.748 -0.267 -0.249 -0.1545 -0.1688 0.9735 Bcc 0.0029 1.553 0.554 0.518 0.9018 0.3784 0.2088 Baa -0.0013 -0.700 -0.250 -0.233 0.1827 -0.2315 0.9555 15 H(1) Bbb -0.0011 -0.569 -0.203 -0.190 -0.1555 0.9529 0.2606 Bcc 0.0024 1.269 0.453 0.423 0.9708 0.1962 -0.1381 Baa -0.0110 -1.481 -0.528 -0.494 0.9916 -0.0785 -0.1024 16 C(13) Bbb -0.0036 -0.486 -0.173 -0.162 0.1105 0.9267 0.3592 Bcc 0.0147 1.967 0.702 0.656 0.0667 -0.3675 0.9276 Baa -0.0031 -1.672 -0.597 -0.558 0.9694 -0.2102 -0.1264 17 H(1) Bbb -0.0027 -1.438 -0.513 -0.480 0.2385 0.6875 0.6859 Bcc 0.0058 3.110 1.110 1.037 -0.0573 -0.6951 0.7166 Baa -0.0078 -4.139 -1.477 -1.381 0.9138 0.2843 0.2901 18 H(1) Bbb -0.0068 -3.649 -1.302 -1.217 -0.3735 0.8688 0.3251 Bcc 0.0146 7.788 2.779 2.598 -0.1596 -0.4055 0.9001 Baa -0.0056 -2.965 -1.058 -0.989 0.8137 0.5797 -0.0430 19 H(1) Bbb -0.0051 -2.709 -0.967 -0.904 -0.4196 0.6370 0.6467 Bcc 0.0106 5.675 2.025 1.893 0.4022 -0.5082 0.7616 Baa -0.8733 63.190 22.548 21.078 -0.3612 0.6833 0.6345 20 O(17) Bbb -0.7680 55.573 19.830 18.537 0.2587 0.7272 -0.6358 Bcc 1.6413 -118.764 -42.378 -39.615 0.8959 0.0655 0.4395 Baa -1.5241 110.280 39.351 36.785 -0.2467 0.8941 0.3738 21 O(17) Bbb -1.4856 107.496 38.357 35.857 -0.3616 -0.4428 0.8205 Bcc 3.0096 -217.776 -77.708 -72.642 0.8991 0.0672 0.4326 --------------------------------------------------------------------------------- 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 0.000132352 0.000852290 0.003780485 2 6 -0.000844427 0.000328792 0.000652461 3 1 0.000117753 0.003612089 -0.001426946 4 1 -0.003873075 -0.000499575 -0.000116085 5 6 0.000439487 0.004769050 -0.002616096 6 6 0.000430618 -0.000130092 0.000610192 7 1 0.000745558 0.003473482 -0.001238542 8 1 0.000493847 0.000602879 0.003652862 9 6 0.000407745 -0.000550149 -0.000198103 10 1 -0.000418720 -0.003738288 0.001123870 11 1 0.000113084 -0.000538034 -0.003862333 12 6 0.000648853 0.000126889 0.000157939 13 1 0.001346835 0.003625323 -0.001336603 14 1 0.000947400 0.000183888 0.003994258 15 1 0.003249816 -0.002526791 -0.001345104 16 6 -0.000173630 -0.000673407 -0.000975536 17 1 0.000585875 0.002773876 -0.002669203 18 1 0.001262572 -0.002606910 -0.001879647 19 1 -0.003663940 -0.000733806 -0.001065263 20 8 -0.007022223 0.011041984 0.012200439 21 8 0.005074221 -0.019393491 -0.007443045 ------------------------------------------------------------------- Cartesian Forces: Max 0.019393491 RMS 0.004004071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021331586 RMS 0.003137203 Search for a local minimum. Step number 1 out of a maximum of 115 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 0.00300 0.00309 0.00340 0.00371 Eigenvalues --- 0.00432 0.02998 0.03562 0.03784 0.04653 Eigenvalues --- 0.04803 0.05425 0.05456 0.05525 0.05546 Eigenvalues --- 0.05670 0.05781 0.05785 0.07281 0.08156 Eigenvalues --- 0.09146 0.12078 0.12777 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16302 0.16641 0.21875 Eigenvalues --- 0.22003 0.25000 0.28364 0.28945 0.29005 Eigenvalues --- 0.29435 0.29867 0.32150 0.33646 0.33789 Eigenvalues --- 0.33910 0.33957 0.33959 0.34099 0.34114 Eigenvalues --- 0.34132 0.34194 0.34197 0.34198 0.34237 Eigenvalues --- 0.34682 0.61791 RFO step: Lambda=-2.67137932D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02807886 RMS(Int)= 0.00009923 Iteration 2 RMS(Cart)= 0.00014595 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07003 -0.00382 0.00000 -0.01109 -0.01109 2.05894 R2 2.06999 -0.00383 0.00000 -0.01112 -0.01112 2.05887 R3 2.06931 -0.00386 0.00000 -0.01118 -0.01118 2.05814 R4 2.89103 -0.00681 0.00000 -0.02291 -0.02291 2.86812 R5 2.91349 -0.00803 0.00000 -0.02806 -0.02806 2.88543 R6 2.88229 -0.00697 0.00000 -0.02313 -0.02313 2.85916 R7 2.83870 -0.00977 0.00000 -0.03013 -0.03013 2.80857 R8 2.07932 -0.00375 0.00000 -0.01107 -0.01107 2.06825 R9 2.07687 -0.00372 0.00000 -0.01094 -0.01094 2.06593 R10 2.90117 -0.00705 0.00000 -0.02412 -0.02412 2.87705 R11 2.07108 -0.00391 0.00000 -0.01136 -0.01136 2.05972 R12 2.07400 -0.00388 0.00000 -0.01133 -0.01133 2.06267 R13 2.89992 -0.00649 0.00000 -0.02218 -0.02218 2.87774 R14 2.07481 -0.00406 0.00000 -0.01188 -0.01188 2.06293 R15 2.07403 -0.00407 0.00000 -0.01190 -0.01190 2.06214 R16 2.07163 -0.00431 0.00000 -0.01255 -0.01255 2.05908 R17 2.07137 -0.00382 0.00000 -0.01111 -0.01111 2.06026 R18 2.06194 -0.00335 0.00000 -0.00958 -0.00958 2.05237 R19 2.06997 -0.00384 0.00000 -0.01114 -0.01114 2.05883 R20 2.49551 -0.02133 0.00000 -0.03437 -0.03437 2.46113 A1 1.88993 0.00062 0.00000 0.00332 0.00331 1.89324 A2 1.89286 0.00071 0.00000 0.00491 0.00490 1.89776 A3 1.93745 -0.00063 0.00000 -0.00381 -0.00382 1.93363 A4 1.89140 0.00063 0.00000 0.00380 0.00379 1.89519 A5 1.91750 -0.00067 0.00000 -0.00443 -0.00444 1.91306 A6 1.93349 -0.00058 0.00000 -0.00335 -0.00336 1.93014 A7 1.93054 -0.00002 0.00000 -0.00089 -0.00091 1.92963 A8 1.95205 0.00040 0.00000 0.00161 0.00159 1.95364 A9 1.77692 0.00017 0.00000 0.00609 0.00609 1.78301 A10 1.99666 -0.00069 0.00000 -0.00768 -0.00768 1.98898 A11 1.87926 0.00030 0.00000 0.00243 0.00242 1.88168 A12 1.91409 -0.00005 0.00000 0.00014 0.00013 1.91423 A13 1.86194 0.00078 0.00000 0.00136 0.00134 1.86327 A14 1.87584 0.00081 0.00000 0.00303 0.00304 1.87888 A15 2.05560 -0.00281 0.00000 -0.01426 -0.01428 2.04133 A16 1.85175 -0.00026 0.00000 0.00483 0.00481 1.85657 A17 1.90213 0.00076 0.00000 0.00204 0.00201 1.90414 A18 1.90607 0.00092 0.00000 0.00474 0.00473 1.91080 A19 1.91734 0.00015 0.00000 -0.00108 -0.00107 1.91627 A20 1.91991 0.00009 0.00000 -0.00176 -0.00175 1.91815 A21 1.94891 -0.00116 0.00000 -0.00629 -0.00629 1.94262 A22 1.85684 -0.00005 0.00000 0.00333 0.00332 1.86017 A23 1.91337 0.00049 0.00000 0.00304 0.00303 1.91640 A24 1.90518 0.00054 0.00000 0.00326 0.00325 1.90842 A25 1.94419 -0.00052 0.00000 -0.00343 -0.00344 1.94075 A26 1.94175 -0.00061 0.00000 -0.00405 -0.00406 1.93769 A27 1.93860 -0.00024 0.00000 -0.00093 -0.00093 1.93767 A28 1.87827 0.00048 0.00000 0.00189 0.00187 1.88014 A29 1.87945 0.00047 0.00000 0.00345 0.00345 1.88290 A30 1.87860 0.00051 0.00000 0.00361 0.00360 1.88220 A31 1.90531 -0.00079 0.00000 -0.00504 -0.00506 1.90025 A32 1.95157 -0.00093 0.00000 -0.00612 -0.00614 1.94543 A33 1.92903 -0.00044 0.00000 -0.00210 -0.00210 1.92693 A34 1.89609 0.00075 0.00000 0.00346 0.00344 1.89952 A35 1.88989 0.00071 0.00000 0.00520 0.00519 1.89509 A36 1.89067 0.00077 0.00000 0.00513 0.00512 1.89579 A37 2.00141 -0.00370 0.00000 -0.01466 -0.01466 1.98675 D1 0.95956 0.00030 0.00000 0.00532 0.00533 0.96489 D2 -3.07607 -0.00032 0.00000 -0.00444 -0.00444 -3.08051 D3 -1.03370 -0.00011 0.00000 -0.00018 -0.00017 -1.03387 D4 -1.13032 0.00037 0.00000 0.00648 0.00648 -1.12384 D5 1.11723 -0.00025 0.00000 -0.00328 -0.00329 1.11395 D6 -3.12358 -0.00004 0.00000 0.00098 0.00099 -3.12260 D7 3.06367 0.00039 0.00000 0.00672 0.00672 3.07039 D8 -0.97197 -0.00024 0.00000 -0.00304 -0.00304 -0.97501 D9 1.07040 -0.00003 0.00000 0.00123 0.00123 1.07163 D10 0.99491 0.00005 0.00000 -0.01422 -0.01422 0.98069 D11 -0.98503 -0.00039 0.00000 -0.02181 -0.02180 -1.00683 D12 3.13812 -0.00026 0.00000 -0.02032 -0.02031 3.11781 D13 -1.22833 0.00009 0.00000 -0.00936 -0.00937 -1.23770 D14 3.07492 -0.00035 0.00000 -0.01695 -0.01695 3.05797 D15 0.91488 -0.00022 0.00000 -0.01546 -0.01546 0.89942 D16 2.92257 0.00040 0.00000 -0.00625 -0.00626 2.91631 D17 0.94263 -0.00005 0.00000 -0.01384 -0.01384 0.92880 D18 -1.21741 0.00009 0.00000 -0.01235 -0.01235 -1.22975 D19 -1.17971 0.00014 0.00000 0.00570 0.00570 -1.17401 D20 3.00494 0.00031 0.00000 0.00862 0.00861 3.01356 D21 0.89717 0.00026 0.00000 0.00768 0.00768 0.90485 D22 1.03247 -0.00013 0.00000 -0.00059 -0.00058 1.03188 D23 -1.06607 0.00005 0.00000 0.00234 0.00233 -1.06374 D24 3.10935 -0.00001 0.00000 0.00139 0.00139 3.11074 D25 -3.13755 -0.00026 0.00000 -0.00263 -0.00262 -3.14017 D26 1.04710 -0.00008 0.00000 0.00029 0.00029 1.04739 D27 -1.06066 -0.00014 0.00000 -0.00065 -0.00065 -1.06131 D28 -2.81345 -0.00018 0.00000 -0.01050 -0.01049 -2.82395 D29 1.43878 -0.00035 0.00000 -0.01325 -0.01325 1.42553 D30 -0.74380 0.00035 0.00000 -0.00542 -0.00542 -0.74922 D31 0.98064 0.00009 0.00000 0.00365 0.00364 0.98428 D32 -1.05771 0.00001 0.00000 0.00126 0.00126 -1.05645 D33 3.10737 0.00004 0.00000 0.00254 0.00253 3.10990 D34 3.10333 -0.00028 0.00000 -0.00322 -0.00322 3.10010 D35 1.06497 -0.00036 0.00000 -0.00560 -0.00560 1.05937 D36 -1.05314 -0.00032 0.00000 -0.00433 -0.00433 -1.05747 D37 -1.16416 0.00033 0.00000 0.00626 0.00626 -1.15789 D38 3.08067 0.00025 0.00000 0.00388 0.00389 3.08456 D39 0.96257 0.00029 0.00000 0.00515 0.00516 0.96773 D40 1.04009 -0.00009 0.00000 -0.00172 -0.00172 1.03837 D41 -1.05563 0.00006 0.00000 0.00096 0.00095 -1.05468 D42 3.13518 -0.00001 0.00000 -0.00027 -0.00027 3.13490 D43 -3.11409 -0.00033 0.00000 -0.00518 -0.00519 -3.11927 D44 1.07338 -0.00018 0.00000 -0.00251 -0.00252 1.07086 D45 -1.01900 -0.00025 0.00000 -0.00374 -0.00374 -1.02274 D46 -1.08654 0.00019 0.00000 0.00239 0.00240 -1.08414 D47 3.10093 0.00034 0.00000 0.00506 0.00507 3.10599 D48 1.00855 0.00027 0.00000 0.00383 0.00384 1.01239 Item Value Threshold Converged? Maximum Force 0.021332 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.079177 0.001800 NO RMS Displacement 0.028053 0.001200 NO Predicted change in Energy=-1.349861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.560199 -1.573326 -1.602815 2 6 0 1.741611 -1.434622 -0.537470 3 1 0 1.562518 -2.382222 -0.030509 4 1 0 2.784527 -1.155657 -0.393646 5 6 0 0.821120 -0.370506 0.031653 6 6 0 -0.638284 -0.712597 -0.259131 7 1 0 -0.817261 -1.709697 0.155148 8 1 0 -0.747506 -0.805032 -1.342972 9 6 0 -1.692112 0.246295 0.277422 10 1 0 -1.499499 1.252393 -0.094969 11 1 0 -1.626725 0.299159 1.365695 12 6 0 -3.094371 -0.192325 -0.122961 13 1 0 -3.319818 -1.190057 0.258378 14 1 0 -3.200916 -0.219720 -1.208638 15 1 0 -3.845164 0.493207 0.268983 16 6 0 1.108820 -0.096294 1.491521 17 1 0 0.842900 -0.977972 2.075100 18 1 0 0.536867 0.751603 1.856870 19 1 0 2.168568 0.110034 1.637596 20 8 0 1.179530 0.820856 -0.781414 21 8 0 0.805911 1.950784 -0.252403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089545 0.000000 3 H 1.768181 1.089509 0.000000 4 H 1.770738 1.089119 1.769077 0.000000 5 C 2.159745 1.517744 2.144886 2.156921 0.000000 6 C 2.716554 2.502537 2.771902 3.453987 1.526906 7 H 2.959957 2.665185 2.479941 3.685242 2.119664 8 H 2.446077 2.690895 3.089708 3.674154 2.130491 9 C 4.174186 3.908961 4.194822 4.738786 2.599458 10 H 4.429451 4.233279 4.752949 4.923494 2.834627 11 H 4.740752 4.239542 4.394367 4.966982 2.867066 12 C 5.075643 5.010174 5.146923 5.963449 3.922592 13 H 5.236936 5.129449 5.034075 6.139164 4.227344 14 H 4.965464 5.133714 5.362341 6.112750 4.211631 15 H 6.082115 5.964808 6.131950 6.863718 4.751477 16 C 3.458364 2.511644 2.783502 2.735708 1.513003 17 H 3.794209 2.800310 2.631227 3.145822 2.131939 18 H 4.292076 3.458880 3.799344 3.708698 2.161330 19 H 3.701902 2.701698 3.059610 2.471301 2.150718 20 O 2.559632 2.337226 3.312137 2.575458 1.486230 21 O 3.848625 3.523886 4.404160 3.685763 2.338655 6 7 8 9 10 6 C 0.000000 7 H 1.094471 0.000000 8 H 1.093245 1.751470 0.000000 9 C 1.522470 2.146209 2.150172 0.000000 10 H 2.151703 3.049915 2.521111 1.089958 0.000000 11 H 2.154235 2.481160 3.054364 1.091517 1.748823 12 C 2.514278 2.750453 2.715071 1.522835 2.152118 13 H 2.772437 2.558021 3.054399 2.170920 3.066590 14 H 2.776972 3.124380 2.525837 2.168417 2.510417 15 H 3.466547 3.746189 3.725494 2.167180 2.492181 16 C 2.548919 2.845831 3.461590 3.071909 3.337550 17 H 2.777222 2.641548 3.773925 3.340173 3.894940 18 H 2.828837 3.284435 3.783082 2.778190 2.864831 19 H 3.486074 3.797928 4.269030 4.095545 4.214438 20 O 2.434893 3.356787 2.583084 3.114093 2.799040 21 O 3.029742 4.024910 3.346186 3.070197 2.414011 11 12 13 14 15 11 H 0.000000 12 C 2.147474 0.000000 13 H 2.512067 1.091657 0.000000 14 H 3.061782 1.091236 1.762903 0.000000 15 H 2.482318 1.089616 1.763371 1.762579 0.000000 16 C 2.766843 4.503621 4.725441 5.087231 5.136542 17 H 2.869384 4.577206 4.546831 5.264060 5.234918 18 H 2.264307 4.242243 4.604263 4.930703 4.668013 19 H 3.809718 5.557834 5.806450 6.086144 6.179393 20 O 3.571738 4.441433 5.036771 4.522568 5.143756 21 O 3.356162 4.452176 5.210318 4.656193 4.901924 16 17 18 19 20 16 C 0.000000 17 H 1.090245 0.000000 18 H 1.086066 1.769946 0.000000 19 H 1.089484 1.769905 1.766958 0.000000 20 O 2.452020 3.392459 2.716313 2.708335 0.000000 21 O 2.706206 3.741156 2.441199 2.969393 1.302375 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.578343 -1.565305 -1.591359 2 6 0 1.754269 -1.423254 -0.525536 3 1 0 1.577254 -2.370477 -0.017142 4 1 0 2.795220 -1.139125 -0.377648 5 6 0 0.826295 -0.362076 0.036879 6 6 0 -0.630176 -0.711605 -0.259706 7 1 0 -0.806427 -1.708544 0.156124 8 1 0 -0.734043 -0.807096 -1.343808 9 6 0 -1.690851 0.243657 0.269784 10 1 0 -1.501199 1.249756 -0.104119 11 1 0 -1.630656 0.299386 1.358214 12 6 0 -3.089235 -0.202394 -0.135910 13 1 0 -3.311800 -1.200258 0.246772 14 1 0 -3.190716 -0.232838 -1.221991 15 1 0 -3.844961 0.480575 0.250997 16 6 0 1.106087 -0.083097 1.497381 17 1 0 0.841593 -0.964621 2.081841 18 1 0 0.528567 0.762999 1.858118 19 1 0 2.164195 0.128480 1.647769 20 8 0 1.182887 0.829016 -0.777383 21 8 0 0.801651 1.958444 -0.252757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7430604 1.3725645 1.1748424 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.6078930567 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.5942022519 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r07.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001840 0.001842 -0.002633 Ang= 0.42 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) = -386.822361624 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0061 = 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 0.000072222 -0.000109752 -0.000043459 2 6 0.000320882 -0.000905012 0.000384317 3 1 0.000209417 -0.000049543 -0.000176032 4 1 0.000144825 -0.000213947 -0.000118265 5 6 0.001739974 0.001745060 -0.002919679 6 6 -0.000266919 -0.000328715 0.000457866 7 1 -0.000179611 -0.000002719 -0.000258441 8 1 -0.000201793 -0.000142678 -0.000033234 9 6 -0.000912253 -0.000376936 -0.000366520 10 1 -0.000152763 -0.000067819 0.000221237 11 1 -0.000104676 0.000081970 -0.000150235 12 6 -0.000521492 0.000492579 0.000300469 13 1 -0.000079697 -0.000035169 -0.000055253 14 1 -0.000083330 -0.000047578 -0.000006707 15 1 -0.000294712 -0.000185080 -0.000147708 16 6 0.000270713 -0.000170117 0.001131002 17 1 0.000077953 0.000085817 0.000089139 18 1 0.000443149 -0.000310622 0.000232094 19 1 -0.000009514 0.000007171 0.000238399 20 8 -0.002504786 0.002685232 0.004360176 21 8 0.002032409 -0.002152143 -0.003139168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360176 RMS 0.001063885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005347625 RMS 0.000833307 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-03 DEPred=-1.35D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.0897D-01 Trust test= 9.24D-01 RLast= 1.03D-01 DXMaxT set to 3.09D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00300 0.00309 0.00341 0.00371 Eigenvalues --- 0.00432 0.03075 0.03602 0.03793 0.04705 Eigenvalues --- 0.04825 0.05459 0.05479 0.05575 0.05582 Eigenvalues --- 0.05715 0.05825 0.05851 0.07194 0.08097 Eigenvalues --- 0.09002 0.12029 0.12679 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16110 0.16275 0.16652 0.21874 Eigenvalues --- 0.22214 0.24329 0.28460 0.28969 0.29255 Eigenvalues --- 0.29689 0.30914 0.32977 0.33676 0.33816 Eigenvalues --- 0.33924 0.33954 0.34019 0.34105 0.34122 Eigenvalues --- 0.34158 0.34194 0.34197 0.34228 0.34633 Eigenvalues --- 0.37808 0.56199 RFO step: Lambda=-2.66455993D-04 EMin= 2.29826639D-03 Quartic linear search produced a step of -0.07207. Iteration 1 RMS(Cart)= 0.02133377 RMS(Int)= 0.00021794 Iteration 2 RMS(Cart)= 0.00024859 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05894 0.00004 0.00080 -0.00179 -0.00099 2.05795 R2 2.05887 -0.00007 0.00080 -0.00211 -0.00131 2.05756 R3 2.05814 0.00007 0.00081 -0.00174 -0.00094 2.05720 R4 2.86812 0.00133 0.00165 0.00024 0.00189 2.87001 R5 2.88543 0.00282 0.00202 0.00436 0.00638 2.89181 R6 2.85916 0.00171 0.00167 0.00132 0.00298 2.86214 R7 2.80857 -0.00036 0.00217 -0.00622 -0.00405 2.80452 R8 2.06825 -0.00007 0.00080 -0.00209 -0.00129 2.06696 R9 2.06593 0.00007 0.00079 -0.00170 -0.00092 2.06502 R10 2.87705 0.00133 0.00174 0.00009 0.00183 2.87888 R11 2.05972 -0.00016 0.00082 -0.00240 -0.00159 2.05814 R12 2.06267 -0.00015 0.00082 -0.00237 -0.00155 2.06112 R13 2.87774 0.00081 0.00160 -0.00123 0.00036 2.87810 R14 2.06293 0.00003 0.00086 -0.00197 -0.00111 2.06182 R15 2.06214 0.00002 0.00086 -0.00200 -0.00115 2.06099 R16 2.05908 0.00003 0.00090 -0.00207 -0.00117 2.05791 R17 2.06026 -0.00004 0.00080 -0.00202 -0.00122 2.05904 R18 2.05237 -0.00040 0.00069 -0.00271 -0.00202 2.05034 R19 2.05883 0.00002 0.00080 -0.00185 -0.00105 2.05777 R20 2.46113 -0.00373 0.00248 -0.01147 -0.00899 2.45214 A1 1.89324 -0.00020 -0.00024 -0.00078 -0.00101 1.89223 A2 1.89776 -0.00021 -0.00035 -0.00040 -0.00076 1.89700 A3 1.93363 0.00006 0.00028 -0.00047 -0.00019 1.93344 A4 1.89519 -0.00028 -0.00027 -0.00073 -0.00101 1.89418 A5 1.91306 0.00030 0.00032 0.00099 0.00131 1.91437 A6 1.93014 0.00032 0.00024 0.00133 0.00157 1.93171 A7 1.92963 -0.00038 0.00007 -0.00608 -0.00602 1.92361 A8 1.95364 -0.00050 -0.00011 -0.00683 -0.00695 1.94669 A9 1.78301 0.00007 -0.00044 0.00070 0.00029 1.78329 A10 1.98898 0.00048 0.00055 0.00134 0.00182 1.99081 A11 1.88168 0.00017 -0.00017 0.00642 0.00623 1.88791 A12 1.91423 0.00014 -0.00001 0.00514 0.00511 1.91933 A13 1.86327 -0.00067 -0.00010 -0.00094 -0.00104 1.86223 A14 1.87888 -0.00075 -0.00022 -0.00112 -0.00135 1.87754 A15 2.04133 0.00267 0.00103 0.01029 0.01131 2.05264 A16 1.85657 0.00026 -0.00035 -0.00350 -0.00386 1.85271 A17 1.90414 -0.00085 -0.00014 -0.00334 -0.00350 1.90064 A18 1.91080 -0.00083 -0.00034 -0.00252 -0.00287 1.90792 A19 1.91627 -0.00006 0.00008 0.00080 0.00088 1.91715 A20 1.91815 -0.00013 0.00013 -0.00051 -0.00038 1.91777 A21 1.94262 0.00062 0.00045 0.00207 0.00253 1.94514 A22 1.86017 0.00003 -0.00024 -0.00103 -0.00127 1.85890 A23 1.91640 -0.00026 -0.00022 -0.00053 -0.00075 1.91564 A24 1.90842 -0.00024 -0.00023 -0.00095 -0.00118 1.90724 A25 1.94075 0.00002 0.00025 -0.00069 -0.00045 1.94030 A26 1.93769 0.00001 0.00029 -0.00087 -0.00058 1.93711 A27 1.93767 0.00052 0.00007 0.00325 0.00331 1.94098 A28 1.88014 -0.00010 -0.00014 -0.00100 -0.00113 1.87901 A29 1.88290 -0.00024 -0.00025 -0.00037 -0.00062 1.88228 A30 1.88220 -0.00024 -0.00026 -0.00042 -0.00068 1.88152 A31 1.90025 0.00005 0.00036 -0.00074 -0.00038 1.89987 A32 1.94543 0.00055 0.00044 0.00244 0.00289 1.94832 A33 1.92693 0.00019 0.00015 0.00058 0.00073 1.92766 A34 1.89952 -0.00026 -0.00025 -0.00054 -0.00078 1.89874 A35 1.89509 -0.00020 -0.00037 -0.00086 -0.00123 1.89385 A36 1.89579 -0.00037 -0.00037 -0.00097 -0.00134 1.89445 A37 1.98675 0.00535 0.00106 0.01728 0.01834 2.00509 D1 0.96489 0.00003 -0.00038 0.00305 0.00265 0.96754 D2 -3.08051 -0.00002 0.00032 -0.00549 -0.00516 -3.08567 D3 -1.03387 -0.00005 0.00001 -0.00217 -0.00216 -1.03603 D4 -1.12384 0.00006 -0.00047 0.00367 0.00318 -1.12065 D5 1.11395 0.00000 0.00024 -0.00487 -0.00462 1.10933 D6 -3.12260 -0.00002 -0.00007 -0.00155 -0.00162 -3.12422 D7 3.07039 0.00002 -0.00048 0.00311 0.00261 3.07300 D8 -0.97501 -0.00004 0.00022 -0.00543 -0.00519 -0.98020 D9 1.07163 -0.00006 -0.00009 -0.00211 -0.00220 1.06944 D10 0.98069 -0.00042 0.00102 -0.03052 -0.02950 0.95119 D11 -1.00683 -0.00005 0.00157 -0.02552 -0.02394 -1.03077 D12 3.11781 -0.00026 0.00146 -0.02866 -0.02719 3.09062 D13 -1.23770 0.00019 0.00068 -0.01721 -0.01653 -1.25423 D14 3.05797 0.00056 0.00122 -0.01221 -0.01097 3.04699 D15 0.89942 0.00036 0.00111 -0.01535 -0.01423 0.88519 D16 2.91631 -0.00043 0.00045 -0.02930 -0.02886 2.88745 D17 0.92880 -0.00006 0.00100 -0.02429 -0.02330 0.90550 D18 -1.22975 -0.00026 0.00089 -0.02743 -0.02655 -1.25631 D19 -1.17401 0.00018 -0.00041 0.00260 0.00219 -1.17182 D20 3.01356 0.00012 -0.00062 0.00223 0.00161 3.01517 D21 0.90485 0.00008 -0.00055 0.00144 0.00088 0.90573 D22 1.03188 -0.00037 0.00004 -0.01042 -0.01038 1.02150 D23 -1.06374 -0.00042 -0.00017 -0.01079 -0.01096 -1.07470 D24 3.11074 -0.00046 -0.00010 -0.01159 -0.01169 3.09905 D25 -3.14017 0.00029 0.00019 0.00254 0.00274 -3.13743 D26 1.04739 0.00023 -0.00002 0.00217 0.00216 1.04955 D27 -1.06131 0.00020 0.00005 0.00138 0.00143 -1.05988 D28 -2.82395 0.00015 0.00076 0.02153 0.02228 -2.80167 D29 1.42553 0.00047 0.00096 0.02546 0.02642 1.45195 D30 -0.74922 -0.00033 0.00039 0.01631 0.01670 -0.73252 D31 0.98428 -0.00007 -0.00026 -0.00348 -0.00374 0.98054 D32 -1.05645 0.00001 -0.00009 -0.00240 -0.00249 -1.05894 D33 3.10990 -0.00001 -0.00018 -0.00223 -0.00241 3.10749 D34 3.10010 0.00027 0.00023 -0.00009 0.00014 3.10024 D35 1.05937 0.00034 0.00040 0.00099 0.00139 1.06076 D36 -1.05747 0.00032 0.00031 0.00117 0.00147 -1.05599 D37 -1.15789 -0.00036 -0.00045 -0.00757 -0.00801 -1.16590 D38 3.08456 -0.00029 -0.00028 -0.00649 -0.00676 3.07780 D39 0.96773 -0.00031 -0.00037 -0.00631 -0.00668 0.96105 D40 1.03837 -0.00009 0.00012 -0.00241 -0.00229 1.03608 D41 -1.05468 0.00002 -0.00007 -0.00011 -0.00017 -1.05486 D42 3.13490 -0.00003 0.00002 -0.00116 -0.00114 3.13376 D43 -3.11927 0.00008 0.00037 -0.00038 -0.00001 -3.11928 D44 1.07086 0.00019 0.00018 0.00192 0.00211 1.07297 D45 -1.02274 0.00014 0.00027 0.00087 0.00114 -1.02160 D46 -1.08414 -0.00016 -0.00017 -0.00248 -0.00265 -1.08679 D47 3.10599 -0.00006 -0.00037 -0.00018 -0.00054 3.10545 D48 1.01239 -0.00011 -0.00028 -0.00123 -0.00151 1.01088 Item Value Threshold Converged? Maximum Force 0.005348 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.116938 0.001800 NO RMS Displacement 0.021289 0.001200 NO Predicted change in Energy=-1.404641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.553591 -1.584153 -1.593790 2 6 0 1.735243 -1.438265 -0.529983 3 1 0 1.546831 -2.379763 -0.016561 4 1 0 2.780743 -1.170082 -0.388167 5 6 0 0.824220 -0.359386 0.029161 6 6 0 -0.639043 -0.699709 -0.262048 7 1 0 -0.813318 -1.703696 0.135456 8 1 0 -0.750002 -0.778541 -1.346297 9 6 0 -1.705134 0.240134 0.286595 10 1 0 -1.521433 1.253925 -0.066480 11 1 0 -1.644084 0.275213 1.375017 12 6 0 -3.103101 -0.202866 -0.124565 13 1 0 -3.320055 -1.208982 0.237500 14 1 0 -3.206310 -0.212529 -1.210257 15 1 0 -3.862463 0.467008 0.276134 16 6 0 1.116086 -0.087476 1.490269 17 1 0 0.840239 -0.965357 2.073757 18 1 0 0.556494 0.766360 1.857741 19 1 0 2.177776 0.105277 1.636640 20 8 0 1.196843 0.820542 -0.790255 21 8 0 0.867792 1.966652 -0.278429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089020 0.000000 3 H 1.766548 1.088815 0.000000 4 H 1.769430 1.088624 1.767472 0.000000 5 C 2.160093 1.518744 2.146201 2.158557 0.000000 6 C 2.713563 2.500898 2.767832 3.454286 1.530282 7 H 2.933742 2.647344 2.459772 3.670995 2.121321 8 H 2.452917 2.697786 3.099605 3.679331 2.132077 9 C 4.181287 3.914080 4.187009 4.750485 2.612151 10 H 4.454563 4.250725 4.756093 4.948536 2.848510 11 H 4.743014 4.240859 4.378050 4.977629 2.882112 12 C 5.074579 5.010006 5.135408 5.968636 3.933444 13 H 5.219846 5.118363 5.012170 6.132920 4.235592 14 H 4.968410 5.136550 5.358559 6.118622 4.219348 15 H 6.085845 5.967764 6.119659 6.874121 4.765388 16 C 3.455846 2.507869 2.776807 2.733430 1.514581 17 H 3.787173 2.793589 2.620924 3.141423 2.132564 18 H 4.293271 3.457029 3.793661 3.706912 2.163952 19 H 3.698575 2.696778 3.050670 2.467783 2.152211 20 O 2.560370 2.336627 3.311049 2.575461 1.484089 21 O 3.848208 3.522671 4.406925 3.675666 2.346692 6 7 8 9 10 6 C 0.000000 7 H 1.093788 0.000000 8 H 1.092760 1.748003 0.000000 9 C 1.523438 2.143981 2.148561 0.000000 10 H 2.152567 3.047906 2.522689 1.089119 0.000000 11 H 2.154196 2.478460 3.052103 1.090697 1.746664 12 C 2.517407 2.750129 2.713136 1.523028 2.151113 13 H 2.774298 2.557124 3.049404 2.170327 3.064859 14 H 2.779802 3.124249 2.524346 2.167717 2.509487 15 H 3.470058 3.745534 3.724391 2.169250 2.493400 16 C 2.554588 2.858372 3.464962 3.084711 3.343550 17 H 2.777557 2.652622 3.776312 3.335578 3.883724 18 H 2.841157 3.308146 3.789395 2.803637 2.873696 19 H 3.491058 3.804285 4.272111 4.113125 4.231330 20 O 2.441443 3.357003 2.580010 3.149278 2.846172 21 O 3.062727 4.058187 3.360607 3.149613 2.502258 11 12 13 14 15 11 H 0.000000 12 C 2.146168 0.000000 13 H 2.511107 1.091068 0.000000 14 H 3.059752 1.090629 1.761208 0.000000 15 H 2.483049 1.089000 1.762000 1.761154 0.000000 16 C 2.786282 4.519131 4.744107 5.098194 5.154370 17 H 2.863408 4.578639 4.554035 5.265553 5.234359 18 H 2.305817 4.273356 4.642714 4.952730 4.703007 19 H 3.834571 5.575344 5.823316 6.098705 6.202121 20 O 3.613399 4.469902 5.057431 4.542179 5.182542 21 O 3.450271 4.527523 5.280993 4.713325 4.993173 16 17 18 19 20 16 C 0.000000 17 H 1.089598 0.000000 18 H 1.084995 1.768054 0.000000 19 H 1.088927 1.768144 1.764786 0.000000 20 O 2.455974 3.393990 2.724861 2.713606 0.000000 21 O 2.722018 3.759017 2.469986 2.974604 1.297616 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.545147 -1.579916 -1.597230 2 6 0 1.721062 -1.447586 -0.530689 3 1 0 1.519935 -2.392776 -0.029009 4 1 0 2.768173 -1.191370 -0.378984 5 6 0 0.816963 -0.365958 0.034351 6 6 0 -0.647587 -0.688512 -0.270301 7 1 0 -0.834412 -1.695046 0.114870 8 1 0 -0.752015 -0.754270 -1.356071 9 6 0 -1.708041 0.255750 0.281669 10 1 0 -1.511992 1.271503 -0.058906 11 1 0 -1.653977 0.278208 1.370794 12 6 0 -3.107503 -0.168795 -0.143633 13 1 0 -3.336786 -1.176643 0.205795 14 1 0 -3.203490 -0.165453 -1.230025 15 1 0 -3.862911 0.504117 0.259439 16 6 0 1.101650 -0.113096 1.500289 17 1 0 0.813249 -0.994583 2.072155 18 1 0 0.548032 0.742142 1.873503 19 1 0 2.164176 0.067486 1.655819 20 8 0 1.206694 0.819186 -0.769430 21 8 0 0.885507 1.962786 -0.247103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7308933 1.3572395 1.1626140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.6447836996 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.6310888254 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r07.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.004656 0.000892 0.008523 Ang= -1.12 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) = -386.822435353 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0061 = 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 0.000030662 -0.000139974 -0.000451393 2 6 0.000154784 -0.000364072 -0.000216200 3 1 -0.000017345 -0.000283411 0.000152725 4 1 0.000382590 0.000079203 -0.000045044 5 6 0.000425593 0.000621643 -0.000508400 6 6 -0.000156187 0.000064704 0.000152870 7 1 -0.000009986 -0.000353081 0.000080919 8 1 0.000049780 -0.000051308 -0.000469505 9 6 0.000377761 0.000014230 0.000010336 10 1 0.000323010 0.000791842 -0.000184450 11 1 0.000099163 0.000061930 0.000539879 12 6 0.000095049 0.000089541 -0.000052792 13 1 -0.000113569 -0.000399684 0.000129158 14 1 -0.000117253 -0.000027694 -0.000436271 15 1 -0.000271772 0.000224076 0.000143038 16 6 -0.000191771 0.000171765 0.000016827 17 1 -0.000131271 -0.000239948 0.000214091 18 1 -0.000322815 0.000494215 0.000295238 19 1 0.000354972 0.000112454 0.000086521 20 8 -0.000363604 -0.000491072 0.000229979 21 8 -0.000597789 -0.000375358 0.000312474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791842 RMS 0.000295043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001683427 RMS 0.000394650 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.37D-05 DEPred=-1.40D-04 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 5.1963D-01 2.6686D-01 Trust test= 5.25D-01 RLast= 8.90D-02 DXMaxT set to 3.09D-01 ITU= 1 1 0 Eigenvalues --- 0.00238 0.00299 0.00309 0.00370 0.00381 Eigenvalues --- 0.00433 0.03012 0.03586 0.04090 0.04706 Eigenvalues --- 0.04809 0.05445 0.05468 0.05554 0.05575 Eigenvalues --- 0.05703 0.05824 0.06298 0.07254 0.08135 Eigenvalues --- 0.09132 0.12050 0.12756 0.15866 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16055 0.16229 0.16582 0.21777 Eigenvalues --- 0.22544 0.25585 0.28286 0.28963 0.29352 Eigenvalues --- 0.29678 0.30317 0.33661 0.33809 0.33916 Eigenvalues --- 0.33950 0.34011 0.34060 0.34108 0.34155 Eigenvalues --- 0.34192 0.34197 0.34228 0.34565 0.36529 Eigenvalues --- 0.39190 0.52330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.28891333D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68643 0.31357 Iteration 1 RMS(Cart)= 0.01759641 RMS(Int)= 0.00028612 Iteration 2 RMS(Cart)= 0.00028246 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 0.00046 0.00031 0.00032 0.00063 2.05858 R2 2.05756 0.00032 0.00041 -0.00012 0.00029 2.05785 R3 2.05720 0.00038 0.00029 0.00020 0.00050 2.05770 R4 2.87001 0.00104 -0.00059 0.00336 0.00277 2.87278 R5 2.89181 -0.00034 -0.00200 0.00273 0.00073 2.89254 R6 2.86214 0.00063 -0.00094 0.00303 0.00209 2.86424 R7 2.80452 -0.00123 0.00127 -0.00480 -0.00353 2.80100 R8 2.06696 0.00036 0.00040 -0.00003 0.00037 2.06733 R9 2.06502 0.00046 0.00029 0.00039 0.00068 2.06569 R10 2.87888 0.00025 -0.00057 0.00156 0.00098 2.87987 R11 2.05814 0.00085 0.00050 0.00075 0.00125 2.05939 R12 2.06112 0.00055 0.00049 0.00019 0.00068 2.06180 R13 2.87810 0.00046 -0.00011 0.00124 0.00113 2.87923 R14 2.06182 0.00043 0.00035 0.00022 0.00056 2.06238 R15 2.06099 0.00044 0.00036 0.00022 0.00058 2.06157 R16 2.05791 0.00038 0.00037 0.00008 0.00044 2.05835 R17 2.05904 0.00034 0.00038 -0.00003 0.00035 2.05940 R18 2.05034 0.00065 0.00063 0.00011 0.00075 2.05109 R19 2.05777 0.00038 0.00033 0.00013 0.00046 2.05824 R20 2.45214 -0.00006 0.00282 -0.00509 -0.00227 2.44987 A1 1.89223 -0.00007 0.00032 -0.00072 -0.00041 1.89182 A2 1.89700 -0.00013 0.00024 -0.00105 -0.00081 1.89619 A3 1.93344 0.00017 0.00006 0.00059 0.00065 1.93408 A4 1.89418 -0.00003 0.00032 -0.00069 -0.00037 1.89381 A5 1.91437 0.00001 -0.00041 0.00082 0.00041 1.91478 A6 1.93171 0.00004 -0.00049 0.00098 0.00049 1.93219 A7 1.92361 0.00040 0.00189 0.00019 0.00209 1.92570 A8 1.94669 0.00010 0.00218 -0.00045 0.00173 1.94842 A9 1.78329 0.00029 -0.00009 0.00320 0.00310 1.78639 A10 1.99081 -0.00024 -0.00057 -0.00093 -0.00149 1.98931 A11 1.88791 -0.00057 -0.00195 -0.00260 -0.00455 1.88336 A12 1.91933 0.00005 -0.00160 0.00096 -0.00064 1.91869 A13 1.86223 0.00054 0.00033 0.00194 0.00227 1.86450 A14 1.87754 0.00041 0.00042 -0.00139 -0.00097 1.87656 A15 2.05264 -0.00168 -0.00355 0.00078 -0.00277 2.04987 A16 1.85271 -0.00025 0.00121 -0.00132 -0.00011 1.85260 A17 1.90064 0.00061 0.00110 0.00134 0.00244 1.90308 A18 1.90792 0.00048 0.00090 -0.00151 -0.00061 1.90732 A19 1.91715 -0.00011 -0.00028 -0.00032 -0.00060 1.91655 A20 1.91777 -0.00005 0.00012 -0.00039 -0.00027 1.91750 A21 1.94514 0.00008 -0.00079 0.00180 0.00101 1.94616 A22 1.85890 -0.00003 0.00040 -0.00134 -0.00094 1.85795 A23 1.91564 0.00007 0.00024 0.00010 0.00034 1.91599 A24 1.90724 0.00004 0.00037 0.00000 0.00038 1.90762 A25 1.94030 0.00002 0.00014 -0.00018 -0.00003 1.94027 A26 1.93711 0.00011 0.00018 0.00019 0.00037 1.93748 A27 1.94098 -0.00002 -0.00104 0.00173 0.00069 1.94168 A28 1.87901 -0.00006 0.00036 -0.00080 -0.00044 1.87856 A29 1.88228 -0.00002 0.00019 -0.00053 -0.00034 1.88195 A30 1.88152 -0.00004 0.00021 -0.00052 -0.00031 1.88121 A31 1.89987 0.00002 0.00012 -0.00014 -0.00003 1.89985 A32 1.94832 0.00008 -0.00090 0.00187 0.00096 1.94928 A33 1.92766 0.00005 -0.00023 0.00067 0.00044 1.92809 A34 1.89874 -0.00007 0.00025 -0.00088 -0.00063 1.89811 A35 1.89385 -0.00001 0.00039 -0.00058 -0.00019 1.89366 A36 1.89445 -0.00007 0.00042 -0.00102 -0.00060 1.89385 A37 2.00509 -0.00161 -0.00575 0.00591 0.00016 2.00526 D1 0.96754 -0.00014 -0.00083 -0.00390 -0.00472 0.96281 D2 -3.08567 -0.00007 0.00162 -0.00533 -0.00372 -3.08938 D3 -1.03603 0.00020 0.00068 -0.00263 -0.00195 -1.03798 D4 -1.12065 -0.00017 -0.00100 -0.00389 -0.00489 -1.12554 D5 1.10933 -0.00009 0.00145 -0.00532 -0.00388 1.10545 D6 -3.12422 0.00018 0.00051 -0.00262 -0.00212 -3.12633 D7 3.07300 -0.00016 -0.00082 -0.00418 -0.00499 3.06801 D8 -0.98020 -0.00009 0.00163 -0.00561 -0.00398 -0.98419 D9 1.06944 0.00018 0.00069 -0.00291 -0.00222 1.06722 D10 0.95119 0.00011 0.00925 0.00581 0.01506 0.96625 D11 -1.03077 -0.00005 0.00751 0.00705 0.01456 -1.01620 D12 3.09062 0.00019 0.00853 0.00969 0.01822 3.10883 D13 -1.25423 -0.00017 0.00518 0.00699 0.01218 -1.24206 D14 3.04699 -0.00033 0.00344 0.00823 0.01168 3.05867 D15 0.88519 -0.00009 0.00446 0.01087 0.01533 0.90052 D16 2.88745 0.00035 0.00905 0.00831 0.01736 2.90481 D17 0.90550 0.00019 0.00731 0.00955 0.01686 0.92235 D18 -1.25631 0.00043 0.00833 0.01219 0.02051 -1.23580 D19 -1.17182 -0.00002 -0.00069 0.00037 -0.00031 -1.17213 D20 3.01517 0.00001 -0.00051 0.00039 -0.00011 3.01505 D21 0.90573 0.00001 -0.00028 -0.00003 -0.00030 0.90543 D22 1.02150 0.00042 0.00326 -0.00049 0.00277 1.02427 D23 -1.07470 0.00045 0.00344 -0.00047 0.00297 -1.07173 D24 3.09905 0.00045 0.00367 -0.00089 0.00278 3.10183 D25 -3.13743 -0.00046 -0.00086 -0.00381 -0.00467 3.14108 D26 1.04955 -0.00043 -0.00068 -0.00379 -0.00447 1.04508 D27 -1.05988 -0.00043 -0.00045 -0.00420 -0.00466 -1.06454 D28 -2.80167 -0.00027 -0.00699 -0.04430 -0.05129 -2.85296 D29 1.45195 -0.00063 -0.00828 -0.04498 -0.05326 1.39868 D30 -0.73252 0.00002 -0.00524 -0.04269 -0.04793 -0.78045 D31 0.98054 -0.00021 0.00117 -0.01359 -0.01241 0.96813 D32 -1.05894 -0.00008 0.00078 -0.01153 -0.01075 -1.06970 D33 3.10749 -0.00015 0.00076 -0.01247 -0.01171 3.09578 D34 3.10024 -0.00020 -0.00004 -0.00933 -0.00937 3.09087 D35 1.06076 -0.00007 -0.00044 -0.00728 -0.00771 1.05305 D36 -1.05599 -0.00014 -0.00046 -0.00821 -0.00867 -1.06466 D37 -1.16590 0.00010 0.00251 -0.01100 -0.00849 -1.17439 D38 3.07780 0.00023 0.00212 -0.00895 -0.00683 3.07097 D39 0.96105 0.00016 0.00209 -0.00988 -0.00779 0.95326 D40 1.03608 0.00003 0.00072 -0.00138 -0.00066 1.03542 D41 -1.05486 0.00002 0.00005 -0.00038 -0.00033 -1.05518 D42 3.13376 0.00001 0.00036 -0.00101 -0.00065 3.13311 D43 -3.11928 -0.00001 0.00000 -0.00051 -0.00051 -3.11979 D44 1.07297 -0.00003 -0.00066 0.00049 -0.00017 1.07279 D45 -1.02160 -0.00004 -0.00036 -0.00014 -0.00049 -1.02210 D46 -1.08679 0.00001 0.00083 -0.00207 -0.00124 -1.08803 D47 3.10545 0.00000 0.00017 -0.00107 -0.00090 3.10455 D48 1.01088 -0.00001 0.00047 -0.00169 -0.00122 1.00966 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.133964 0.001800 NO RMS Displacement 0.017552 0.001200 NO Predicted change in Energy=-5.215500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.554074 -1.582666 -1.597619 2 6 0 1.741443 -1.436952 -0.534440 3 1 0 1.563004 -2.380860 -0.021556 4 1 0 2.786500 -1.162469 -0.399567 5 6 0 0.826300 -0.363999 0.033292 6 6 0 -0.637588 -0.707357 -0.253200 7 1 0 -0.813731 -1.707560 0.153461 8 1 0 -0.748757 -0.795958 -1.337034 9 6 0 -1.700400 0.242638 0.285680 10 1 0 -1.506617 1.254089 -0.070745 11 1 0 -1.644161 0.282627 1.374551 12 6 0 -3.100322 -0.191339 -0.130626 13 1 0 -3.326715 -1.194695 0.234208 14 1 0 -3.198801 -0.204681 -1.217024 15 1 0 -3.857101 0.485547 0.263761 16 6 0 1.121017 -0.094471 1.495418 17 1 0 0.851388 -0.975606 2.077255 18 1 0 0.558028 0.755413 1.867994 19 1 0 2.182241 0.103597 1.639884 20 8 0 1.184209 0.821523 -0.781217 21 8 0 0.796901 1.957483 -0.291037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089353 0.000000 3 H 1.766683 1.088969 0.000000 4 H 1.769398 1.088887 1.767572 0.000000 5 C 2.162100 1.520209 2.147900 2.160395 0.000000 6 C 2.716065 2.504235 2.774325 3.457301 1.530666 7 H 2.947606 2.659953 2.476456 3.683019 2.123511 8 H 2.447416 2.693720 3.096229 3.675761 2.131944 9 C 4.179731 3.916619 4.198445 4.751438 2.610731 10 H 4.443686 4.243419 4.757925 4.937482 2.841044 11 H 4.747822 4.250119 4.396497 4.986637 2.884489 12 C 5.074570 5.015706 5.152913 5.972445 3.933833 13 H 5.227639 5.131835 5.038031 6.146064 4.240041 14 H 4.963216 5.137161 5.370260 6.116324 4.217832 15 H 6.084658 5.973008 6.138016 6.877020 4.765405 16 C 3.459644 2.511474 2.779233 2.739602 1.515689 17 H 3.790382 2.797498 2.624148 3.148687 2.133654 18 H 4.297580 3.461015 3.796918 3.712976 2.165914 19 H 3.703985 2.700978 3.052273 2.475361 2.153686 20 O 2.565821 2.339256 3.312979 2.578608 1.482223 21 O 3.848781 3.531797 4.413701 3.701943 2.344212 6 7 8 9 10 6 C 0.000000 7 H 1.093986 0.000000 8 H 1.093117 1.748375 0.000000 9 C 1.523959 2.146378 2.148839 0.000000 10 H 2.153084 3.049873 2.525971 1.089781 0.000000 11 H 2.154723 2.478209 3.052505 1.091055 1.746865 12 C 2.519198 2.758284 2.711244 1.523624 2.152380 13 H 2.776053 2.566055 3.045269 2.171054 3.066316 14 H 2.782347 3.134555 2.523237 2.168737 2.511066 15 H 3.472108 3.752864 3.723789 2.170448 2.495461 16 C 2.554601 2.854147 3.465678 3.088285 3.343044 17 H 2.778494 2.647520 3.774932 3.347458 3.891739 18 H 2.840538 3.299633 3.792973 2.804844 2.875786 19 H 3.491826 3.803366 4.273405 4.114378 4.225821 20 O 2.436231 3.355838 2.580995 3.129592 2.816457 21 O 3.026642 4.027934 3.326349 3.083797 2.418571 11 12 13 14 15 11 H 0.000000 12 C 2.147232 0.000000 13 H 2.512737 1.091367 0.000000 14 H 3.061150 1.090934 1.761410 0.000000 15 H 2.484378 1.089234 1.762214 1.761392 0.000000 16 C 2.793389 4.524722 4.752206 5.101991 5.160917 17 H 2.881788 4.594107 4.571800 5.277370 5.252961 18 H 2.305786 4.274850 4.643641 4.955086 4.705290 19 H 3.839767 5.579173 5.831817 6.100211 6.205905 20 O 3.596863 4.450434 5.044270 4.522588 5.159425 21 O 3.396779 4.453258 5.216925 4.636597 4.912650 16 17 18 19 20 16 C 0.000000 17 H 1.089786 0.000000 18 H 1.085391 1.768128 0.000000 19 H 1.089173 1.768373 1.764927 0.000000 20 O 2.454812 3.392831 2.723011 2.715367 0.000000 21 O 2.739888 3.770250 2.482629 3.014053 1.296413 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.572547 -1.541325 -1.616939 2 6 0 1.755050 -1.414395 -0.550511 3 1 0 1.579774 -2.368614 -0.055943 4 1 0 2.798078 -1.136873 -0.406460 5 6 0 0.831931 -0.357094 0.033443 6 6 0 -0.628964 -0.702902 -0.265124 7 1 0 -0.801232 -1.711419 0.122204 8 1 0 -0.735500 -0.771939 -1.350844 9 6 0 -1.698972 0.231209 0.287120 10 1 0 -1.509318 1.250132 -0.049704 11 1 0 -1.647120 0.251254 1.376758 12 6 0 -3.094914 -0.202446 -0.142668 13 1 0 -3.317253 -1.213608 0.202585 14 1 0 -3.189159 -0.196123 -1.229505 15 1 0 -3.856860 0.462931 0.261241 16 6 0 1.119581 -0.113212 1.501466 17 1 0 0.852511 -1.006439 2.065782 18 1 0 0.550565 0.726574 1.887541 19 1 0 2.179154 0.087817 1.653753 20 8 0 1.186517 0.845261 -0.757505 21 8 0 0.791176 1.969824 -0.247848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7305075 1.3660122 1.1696339 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.0482289590 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.0345487358 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r07.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.003323 -0.001645 -0.009287 Ang= -1.15 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) = -386.822448682 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0061 = 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 -0.000032190 -0.000006968 -0.000197471 2 6 -0.000122797 0.000344782 -0.000067836 3 1 -0.000092024 -0.000097173 0.000189257 4 1 0.000218990 0.000103424 0.000034318 5 6 -0.000479855 0.000511666 -0.000271325 6 6 -0.000191393 -0.000128847 0.000011703 7 1 -0.000007099 -0.000196442 0.000123751 8 1 0.000035499 -0.000023990 -0.000272061 9 6 -0.000120864 0.000171978 -0.000018498 10 1 -0.000054484 -0.000015808 0.000004116 11 1 0.000043635 0.000036889 0.000339284 12 6 0.000234626 -0.000197647 0.000010134 13 1 -0.000114237 -0.000258431 0.000070323 14 1 -0.000030616 0.000007434 -0.000253356 15 1 -0.000083362 0.000184548 0.000125333 16 6 0.000095726 0.000025178 -0.000175745 17 1 -0.000076132 -0.000100762 0.000202016 18 1 -0.000351260 0.000417755 -0.000039020 19 1 0.000274319 0.000008239 -0.000003090 20 8 0.001069335 -0.001538963 -0.001075862 21 8 -0.000215817 0.000753138 0.001264032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538963 RMS 0.000375039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758137 RMS 0.000298108 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.33D-05 DEPred=-5.22D-05 R= 2.56D-01 Trust test= 2.56D-01 RLast= 1.06D-01 DXMaxT set to 3.09D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00237 0.00297 0.00308 0.00366 0.00429 Eigenvalues --- 0.00748 0.03116 0.03579 0.04057 0.04661 Eigenvalues --- 0.04797 0.05441 0.05469 0.05549 0.05570 Eigenvalues --- 0.05699 0.05833 0.06280 0.07893 0.08190 Eigenvalues --- 0.09106 0.12059 0.12728 0.15739 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16011 0.16039 0.16568 0.17607 0.21737 Eigenvalues --- 0.22318 0.24721 0.28516 0.28950 0.29113 Eigenvalues --- 0.29771 0.30374 0.33663 0.33808 0.33921 Eigenvalues --- 0.33951 0.34014 0.34106 0.34142 0.34191 Eigenvalues --- 0.34194 0.34226 0.34352 0.34614 0.35273 Eigenvalues --- 0.41051 0.52459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.90081100D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45440 0.39425 0.15135 Iteration 1 RMS(Cart)= 0.00896540 RMS(Int)= 0.00009980 Iteration 2 RMS(Cart)= 0.00009620 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05858 0.00020 -0.00019 0.00071 0.00052 2.05910 R2 2.05785 0.00019 0.00004 0.00041 0.00045 2.05830 R3 2.05770 0.00024 -0.00013 0.00066 0.00054 2.05823 R4 2.87278 -0.00024 -0.00180 0.00216 0.00037 2.87315 R5 2.89254 0.00034 -0.00136 0.00191 0.00055 2.89309 R6 2.86424 0.00003 -0.00159 0.00214 0.00055 2.86478 R7 2.80100 -0.00053 0.00254 -0.00356 -0.00102 2.79998 R8 2.06733 0.00023 -0.00001 0.00052 0.00051 2.06785 R9 2.06569 0.00027 -0.00023 0.00084 0.00061 2.06630 R10 2.87987 0.00015 -0.00081 0.00134 0.00053 2.88039 R11 2.05939 -0.00003 -0.00044 0.00086 0.00042 2.05981 R12 2.06180 0.00034 -0.00013 0.00087 0.00074 2.06253 R13 2.87923 0.00008 -0.00067 0.00119 0.00052 2.87975 R14 2.06238 0.00028 -0.00014 0.00076 0.00062 2.06301 R15 2.06157 0.00025 -0.00014 0.00073 0.00059 2.06216 R16 2.05835 0.00022 -0.00007 0.00059 0.00052 2.05888 R17 2.05940 0.00021 -0.00001 0.00049 0.00048 2.05988 R18 2.05109 0.00049 -0.00010 0.00104 0.00093 2.05203 R19 2.05824 0.00027 -0.00009 0.00066 0.00057 2.05881 R20 2.44987 0.00120 0.00260 -0.00158 0.00102 2.45089 A1 1.89182 0.00009 0.00038 -0.00017 0.00020 1.89202 A2 1.89619 0.00002 0.00056 -0.00065 -0.00009 1.89610 A3 1.93408 0.00003 -0.00032 0.00062 0.00030 1.93438 A4 1.89381 0.00008 0.00036 -0.00030 0.00006 1.89387 A5 1.91478 -0.00017 -0.00042 0.00001 -0.00042 1.91437 A6 1.93219 -0.00003 -0.00050 0.00045 -0.00005 1.93214 A7 1.92570 -0.00026 -0.00023 0.00074 0.00051 1.92621 A8 1.94842 0.00045 0.00011 0.00104 0.00115 1.94957 A9 1.78639 -0.00024 -0.00174 0.00140 -0.00034 1.78605 A10 1.98931 -0.00020 0.00054 -0.00116 -0.00061 1.98870 A11 1.88336 0.00073 0.00154 -0.00001 0.00153 1.88489 A12 1.91869 -0.00047 -0.00042 -0.00181 -0.00223 1.91646 A13 1.86450 -0.00017 -0.00108 0.00056 -0.00052 1.86398 A14 1.87656 -0.00012 0.00074 -0.00047 0.00027 1.87683 A15 2.04987 0.00036 -0.00020 -0.00019 -0.00039 2.04948 A16 1.85260 0.00006 0.00064 -0.00052 0.00012 1.85272 A17 1.90308 -0.00018 -0.00080 0.00043 -0.00037 1.90271 A18 1.90732 0.00002 0.00077 0.00014 0.00091 1.90822 A19 1.91655 0.00012 0.00019 0.00002 0.00022 1.91677 A20 1.91750 0.00006 0.00021 -0.00028 -0.00007 1.91743 A21 1.94616 -0.00027 -0.00093 0.00053 -0.00040 1.94575 A22 1.85795 -0.00005 0.00071 -0.00083 -0.00012 1.85783 A23 1.91599 0.00008 -0.00007 0.00039 0.00032 1.91630 A24 1.90762 0.00007 -0.00003 0.00010 0.00007 1.90769 A25 1.94027 0.00012 0.00009 0.00031 0.00040 1.94066 A26 1.93748 0.00002 -0.00011 0.00032 0.00020 1.93768 A27 1.94168 -0.00016 -0.00088 0.00038 -0.00050 1.94117 A28 1.87856 -0.00003 0.00041 -0.00042 0.00000 1.87856 A29 1.88195 0.00002 0.00028 -0.00033 -0.00006 1.88189 A30 1.88121 0.00005 0.00027 -0.00031 -0.00004 1.88117 A31 1.89985 0.00021 0.00007 0.00062 0.00069 1.90054 A32 1.94928 -0.00036 -0.00096 0.00002 -0.00094 1.94834 A33 1.92809 -0.00002 -0.00035 0.00040 0.00006 1.92815 A34 1.89811 0.00005 0.00046 -0.00054 -0.00008 1.89803 A35 1.89366 -0.00003 0.00029 -0.00014 0.00015 1.89382 A36 1.89385 0.00016 0.00053 -0.00039 0.00014 1.89399 A37 2.00526 -0.00176 -0.00286 -0.00082 -0.00368 2.00158 D1 0.96281 0.00023 0.00218 -0.00340 -0.00122 0.96159 D2 -3.08938 0.00011 0.00281 -0.00354 -0.00074 -3.09012 D3 -1.03798 -0.00037 0.00139 -0.00440 -0.00301 -1.04099 D4 -1.12554 0.00022 0.00219 -0.00358 -0.00140 -1.12694 D5 1.10545 0.00010 0.00282 -0.00373 -0.00091 1.10453 D6 -3.12633 -0.00039 0.00140 -0.00458 -0.00318 -3.12952 D7 3.06801 0.00025 0.00233 -0.00350 -0.00117 3.06684 D8 -0.98419 0.00013 0.00296 -0.00364 -0.00069 -0.98487 D9 1.06722 -0.00036 0.00154 -0.00450 -0.00296 1.06426 D10 0.96625 0.00004 -0.00375 -0.00316 -0.00692 0.95934 D11 -1.01620 0.00010 -0.00432 -0.00261 -0.00694 -1.02314 D12 3.10883 -0.00009 -0.00582 -0.00227 -0.00810 3.10074 D13 -1.24206 -0.00019 -0.00414 -0.00426 -0.00840 -1.25046 D14 3.05867 -0.00013 -0.00471 -0.00371 -0.00842 3.05025 D15 0.90052 -0.00032 -0.00621 -0.00337 -0.00959 0.89094 D16 2.90481 0.00001 -0.00510 -0.00117 -0.00627 2.89854 D17 0.92235 0.00007 -0.00567 -0.00062 -0.00629 0.91607 D18 -1.23580 -0.00012 -0.00717 -0.00028 -0.00745 -1.24324 D19 -1.17213 -0.00012 -0.00016 -0.00290 -0.00306 -1.17519 D20 3.01505 -0.00009 -0.00018 -0.00264 -0.00282 3.01223 D21 0.90543 -0.00003 0.00003 -0.00244 -0.00241 0.90302 D22 1.02427 -0.00026 0.00006 -0.00196 -0.00190 1.02237 D23 -1.07173 -0.00023 0.00004 -0.00171 -0.00167 -1.07340 D24 3.10183 -0.00017 0.00025 -0.00151 -0.00126 3.10057 D25 3.14108 0.00020 0.00213 -0.00412 -0.00199 3.13910 D26 1.04508 0.00023 0.00211 -0.00386 -0.00175 1.04333 D27 -1.06454 0.00028 0.00232 -0.00366 -0.00134 -1.06588 D28 -2.85296 0.00028 0.02461 0.00808 0.03269 -2.82026 D29 1.39868 0.00039 0.02506 0.00660 0.03166 1.43034 D30 -0.78045 0.00045 0.02362 0.00922 0.03284 -0.74761 D31 0.96813 0.00013 0.00734 -0.00405 0.00329 0.97142 D32 -1.06970 0.00008 0.00624 -0.00289 0.00335 -1.06634 D33 3.09578 0.00013 0.00675 -0.00318 0.00357 3.09935 D34 3.09087 0.00002 0.00509 -0.00308 0.00201 3.09288 D35 1.05305 -0.00003 0.00400 -0.00193 0.00207 1.05512 D36 -1.06466 0.00002 0.00451 -0.00221 0.00230 -1.06237 D37 -1.17439 0.00000 0.00584 -0.00339 0.00245 -1.17194 D38 3.07097 -0.00004 0.00475 -0.00224 0.00251 3.07349 D39 0.95326 0.00000 0.00526 -0.00252 0.00274 0.95600 D40 1.03542 -0.00001 0.00071 -0.00137 -0.00066 1.03476 D41 -1.05518 -0.00006 0.00021 -0.00127 -0.00106 -1.05624 D42 3.13311 -0.00002 0.00053 -0.00133 -0.00080 3.13231 D43 -3.11979 0.00001 0.00028 -0.00072 -0.00044 -3.12023 D44 1.07279 -0.00003 -0.00022 -0.00061 -0.00083 1.07196 D45 -1.02210 0.00000 0.00010 -0.00068 -0.00058 -1.02268 D46 -1.08803 0.00004 0.00108 -0.00144 -0.00036 -1.08839 D47 3.10455 -0.00001 0.00057 -0.00133 -0.00076 3.10379 D48 1.00966 0.00003 0.00089 -0.00140 -0.00050 1.00916 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.064961 0.001800 NO RMS Displacement 0.008985 0.001200 NO Predicted change in Energy=-2.974015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.554801 -1.587775 -1.597012 2 6 0 1.741028 -1.438480 -0.533847 3 1 0 1.561895 -2.380748 -0.017697 4 1 0 2.786221 -1.163483 -0.398783 5 6 0 0.825259 -0.363626 0.029786 6 6 0 -0.638780 -0.706419 -0.258164 7 1 0 -0.814006 -1.708690 0.144514 8 1 0 -0.750278 -0.790515 -1.342649 9 6 0 -1.701794 0.240501 0.286483 10 1 0 -1.510561 1.253624 -0.067243 11 1 0 -1.642707 0.277199 1.375710 12 6 0 -3.102186 -0.195022 -0.127635 13 1 0 -3.325967 -1.200396 0.234226 14 1 0 -3.203935 -0.204464 -1.214086 15 1 0 -3.859110 0.479293 0.271613 16 6 0 1.116767 -0.089020 1.491909 17 1 0 0.843101 -0.966867 2.077297 18 1 0 0.554383 0.764361 1.858804 19 1 0 2.178340 0.107241 1.638530 20 8 0 1.187166 0.819721 -0.785136 21 8 0 0.831277 1.957868 -0.275180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089628 0.000000 3 H 1.767228 1.089205 0.000000 4 H 1.769794 1.089171 1.768031 0.000000 5 C 2.162694 1.520403 2.147945 2.160744 0.000000 6 C 2.716818 2.505075 2.775639 3.458223 1.530957 7 H 2.942581 2.657327 2.474446 3.681583 2.123570 8 H 2.452288 2.698264 3.103303 3.679241 2.132634 9 C 4.182770 3.917263 4.197040 4.752161 2.610911 10 H 4.450864 4.247114 4.759317 4.941119 2.842704 11 H 4.747553 4.247308 4.390414 4.983952 2.883231 12 C 5.078027 5.016764 5.152003 5.973673 3.934212 13 H 5.227370 5.130406 5.034669 6.144990 4.239653 14 H 4.970489 5.141808 5.374077 6.120981 4.219829 15 H 6.088921 5.973957 6.136027 6.878121 4.765742 16 C 3.461152 2.512853 2.780120 2.741580 1.515978 17 H 3.793757 2.801208 2.627684 3.153623 2.134601 18 H 4.298377 3.461996 3.798426 3.714078 2.165880 19 H 3.705484 2.701799 3.051750 2.476873 2.154206 20 O 2.567165 2.338671 3.312459 2.576692 1.481684 21 O 3.852572 3.525583 4.407231 3.685094 2.341448 6 7 8 9 10 6 C 0.000000 7 H 1.094258 0.000000 8 H 1.093440 1.748932 0.000000 9 C 1.524237 2.146549 2.149988 0.000000 10 H 2.153654 3.050465 2.526498 1.090004 0.000000 11 H 2.155207 2.479182 3.053836 1.091445 1.747278 12 C 2.519312 2.756995 2.713363 1.523900 2.153019 13 H 2.776227 2.564441 3.047739 2.171832 3.067376 14 H 2.783123 3.133729 2.525949 2.169362 2.511730 15 H 3.472334 3.751810 3.726001 2.170542 2.496015 16 C 2.554580 2.857742 3.465930 3.083167 3.337139 17 H 2.778161 2.651783 3.777034 3.337850 3.881927 18 H 2.840490 3.305641 3.790657 2.799456 2.865838 19 H 3.492228 3.805762 4.274366 4.111111 4.222777 20 O 2.437393 3.355861 2.580189 3.135276 2.825133 21 O 3.042989 4.040637 3.345806 3.111473 2.454262 11 12 13 14 15 11 H 0.000000 12 C 2.147816 0.000000 13 H 2.513888 1.091696 0.000000 14 H 3.062103 1.091246 1.761926 0.000000 15 H 2.484414 1.089510 1.762666 1.761839 0.000000 16 C 2.786093 4.520367 4.749190 5.099432 5.154750 17 H 2.866909 4.585058 4.564271 5.271903 5.240483 18 H 2.301719 4.270462 4.642913 4.950377 4.698868 19 H 3.833844 5.576258 5.829184 6.099465 6.201426 20 O 3.601634 4.456518 5.048599 4.529319 5.166963 21 O 3.416238 4.486516 5.245646 4.673346 4.948221 16 17 18 19 20 16 C 0.000000 17 H 1.090041 0.000000 18 H 1.085885 1.768685 0.000000 19 H 1.089474 1.768923 1.765663 0.000000 20 O 2.452692 3.391725 2.719172 2.713708 0.000000 21 O 2.719165 3.753447 2.460695 2.983570 1.296954 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.562155 -1.574760 -1.597155 2 6 0 1.742975 -1.433170 -0.532004 3 1 0 1.560236 -2.378881 -0.023472 4 1 0 2.787714 -1.160187 -0.389551 5 6 0 0.825319 -0.361405 0.034435 6 6 0 -0.637528 -0.700679 -0.263560 7 1 0 -0.815827 -1.705594 0.131100 8 1 0 -0.743446 -0.776995 -1.349179 9 6 0 -1.702452 0.243439 0.282222 10 1 0 -1.508391 1.258843 -0.063328 11 1 0 -1.649015 0.272378 1.371974 12 6 0 -3.101084 -0.187735 -0.142261 13 1 0 -3.327728 -1.195416 0.211309 14 1 0 -3.197170 -0.189396 -1.229268 15 1 0 -3.859427 0.484503 0.257794 16 6 0 1.109457 -0.097433 1.499963 17 1 0 0.831887 -0.979119 2.077694 18 1 0 0.545994 0.753900 1.869949 19 1 0 2.170441 0.096717 1.653501 20 8 0 1.192624 0.827308 -0.770199 21 8 0 0.835182 1.962180 -0.254068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7343949 1.3621369 1.1669798 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.9186475345 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.9049626109 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r07.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005004 0.000876 0.004034 Ang= 0.74 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) = -386.822475573 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0061 = 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 -0.000032208 0.000022663 -0.000033668 2 6 -0.000165832 0.000083641 0.000074302 3 1 -0.000035661 -0.000030400 0.000058010 4 1 0.000012978 0.000072535 0.000029092 5 6 0.000067437 0.000215644 0.000060020 6 6 -0.000073740 -0.000138810 -0.000044850 7 1 0.000011898 -0.000023507 0.000036810 8 1 0.000019288 0.000008506 -0.000047844 9 6 0.000076530 0.000036971 0.000031970 10 1 -0.000003363 0.000023374 -0.000033863 11 1 0.000003377 -0.000017182 0.000053533 12 6 0.000124628 -0.000045123 -0.000034618 13 1 0.000001633 -0.000037151 0.000020006 14 1 0.000005668 0.000004847 -0.000041786 15 1 0.000004337 0.000054274 0.000042283 16 6 -0.000050313 -0.000222323 0.000087424 17 1 -0.000007069 -0.000046981 0.000040573 18 1 -0.000027402 -0.000029084 -0.000058555 19 1 0.000057168 -0.000000622 -0.000026027 20 8 0.000280820 -0.000715673 -0.000463270 21 8 -0.000270174 0.000784400 0.000250457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784400 RMS 0.000169503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860368 RMS 0.000107885 Search for a local minimum. Step number 5 out of a maximum of 115 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= -2.69D-05 DEPred=-2.97D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 5.1963D-01 1.8641D-01 Trust test= 9.04D-01 RLast= 6.21D-02 DXMaxT set to 3.09D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00236 0.00300 0.00308 0.00364 0.00430 Eigenvalues --- 0.00810 0.03122 0.03583 0.04119 0.04724 Eigenvalues --- 0.04824 0.05444 0.05472 0.05553 0.05569 Eigenvalues --- 0.05699 0.05821 0.06704 0.08007 0.08196 Eigenvalues --- 0.09093 0.12056 0.12725 0.15919 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16013 0.16206 0.16595 0.17572 0.21929 Eigenvalues --- 0.24501 0.25908 0.28856 0.29014 0.29463 Eigenvalues --- 0.30323 0.31489 0.33657 0.33699 0.33864 Eigenvalues --- 0.33924 0.33952 0.34036 0.34109 0.34159 Eigenvalues --- 0.34194 0.34197 0.34237 0.34451 0.34932 Eigenvalues --- 0.39938 0.55880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.09557818D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69775 0.12602 0.10079 0.07544 Iteration 1 RMS(Cart)= 0.00159467 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00004 -0.00019 0.00035 0.00015 2.05925 R2 2.05830 0.00006 -0.00009 0.00031 0.00022 2.05852 R3 2.05823 0.00003 -0.00018 0.00034 0.00016 2.05839 R4 2.87315 -0.00028 -0.00074 0.00002 -0.00072 2.87242 R5 2.89309 -0.00013 -0.00078 0.00050 -0.00027 2.89282 R6 2.86478 -0.00002 -0.00076 0.00071 -0.00004 2.86474 R7 2.79998 0.00017 0.00123 -0.00058 0.00065 2.80063 R8 2.06785 0.00003 -0.00012 0.00029 0.00017 2.06801 R9 2.06630 0.00004 -0.00023 0.00041 0.00018 2.06648 R10 2.88039 -0.00012 -0.00047 0.00026 -0.00021 2.88018 R11 2.05981 0.00003 -0.00023 0.00034 0.00011 2.05992 R12 2.06253 0.00005 -0.00022 0.00044 0.00022 2.06275 R13 2.87975 -0.00012 -0.00038 0.00018 -0.00020 2.87955 R14 2.06301 0.00004 -0.00020 0.00039 0.00018 2.06319 R15 2.06216 0.00004 -0.00019 0.00037 0.00018 2.06234 R16 2.05888 0.00005 -0.00015 0.00034 0.00020 2.05907 R17 2.05988 0.00006 -0.00012 0.00034 0.00022 2.06010 R18 2.05203 -0.00003 -0.00026 0.00033 0.00007 2.05209 R19 2.05881 0.00005 -0.00017 0.00038 0.00020 2.05901 R20 2.45089 0.00086 0.00077 0.00071 0.00148 2.45237 A1 1.89202 0.00004 0.00009 0.00021 0.00029 1.89231 A2 1.89610 0.00005 0.00023 0.00001 0.00023 1.89633 A3 1.93438 -0.00003 -0.00019 0.00010 -0.00009 1.93429 A4 1.89387 0.00006 0.00012 0.00013 0.00026 1.89412 A5 1.91437 -0.00004 -0.00005 -0.00017 -0.00022 1.91415 A6 1.93214 -0.00009 -0.00019 -0.00025 -0.00044 1.93170 A7 1.92621 0.00003 -0.00007 -0.00046 -0.00053 1.92568 A8 1.94957 -0.00007 -0.00013 -0.00041 -0.00054 1.94903 A9 1.78605 -0.00004 -0.00047 0.00010 -0.00037 1.78569 A10 1.98870 -0.00004 0.00031 -0.00056 -0.00025 1.98845 A11 1.88489 -0.00004 -0.00013 0.00057 0.00044 1.88533 A12 1.91646 0.00017 0.00040 0.00090 0.00130 1.91776 A13 1.86398 0.00007 -0.00016 0.00006 -0.00010 1.86388 A14 1.87683 0.00007 0.00019 0.00001 0.00021 1.87703 A15 2.04948 -0.00026 -0.00025 -0.00067 -0.00092 2.04857 A16 1.85272 -0.00003 0.00027 0.00011 0.00038 1.85311 A17 1.90271 0.00008 -0.00005 0.00011 0.00006 1.90276 A18 1.90822 0.00009 0.00005 0.00043 0.00048 1.90871 A19 1.91677 0.00003 -0.00003 0.00012 0.00009 1.91686 A20 1.91743 0.00002 0.00010 -0.00004 0.00005 1.91748 A21 1.94575 -0.00008 -0.00025 -0.00018 -0.00043 1.94532 A22 1.85783 0.00000 0.00030 -0.00005 0.00025 1.85808 A23 1.91630 0.00001 -0.00010 0.00008 -0.00002 1.91628 A24 1.90769 0.00003 0.00000 0.00008 0.00008 1.90777 A25 1.94066 0.00000 -0.00008 0.00016 0.00008 1.94074 A26 1.93768 0.00000 -0.00008 0.00014 0.00006 1.93774 A27 1.94117 -0.00007 -0.00022 -0.00028 -0.00050 1.94068 A28 1.87856 0.00001 0.00016 0.00000 0.00016 1.87872 A29 1.88189 0.00003 0.00012 -0.00002 0.00010 1.88199 A30 1.88117 0.00003 0.00012 0.00000 0.00012 1.88129 A31 1.90054 0.00003 -0.00018 0.00044 0.00027 1.90080 A32 1.94834 -0.00008 -0.00010 -0.00045 -0.00055 1.94779 A33 1.92815 -0.00004 -0.00015 -0.00002 -0.00017 1.92798 A34 1.89803 0.00002 0.00019 -0.00010 0.00009 1.89812 A35 1.89382 0.00001 0.00008 0.00002 0.00010 1.89391 A36 1.89399 0.00006 0.00016 0.00012 0.00028 1.89427 A37 2.00158 0.00017 -0.00030 0.00019 -0.00011 2.00147 D1 0.96159 0.00001 0.00100 -0.00101 -0.00001 0.96158 D2 -3.09012 -0.00007 0.00127 -0.00244 -0.00118 -3.09130 D3 -1.04099 0.00007 0.00142 -0.00152 -0.00010 -1.04109 D4 -1.12694 0.00000 0.00104 -0.00122 -0.00017 -1.12711 D5 1.10453 -0.00008 0.00131 -0.00265 -0.00134 1.10319 D6 -3.12952 0.00006 0.00146 -0.00172 -0.00027 -3.12978 D7 3.06684 0.00001 0.00104 -0.00111 -0.00007 3.06676 D8 -0.98487 -0.00008 0.00130 -0.00254 -0.00124 -0.98612 D9 1.06426 0.00006 0.00145 -0.00162 -0.00017 1.06409 D10 0.95934 0.00000 0.00166 -0.00298 -0.00131 0.95802 D11 -1.02314 -0.00003 0.00134 -0.00314 -0.00180 -1.02494 D12 3.10074 -0.00002 0.00129 -0.00324 -0.00196 3.09878 D13 -1.25046 0.00011 0.00164 -0.00160 0.00005 -1.25042 D14 3.05025 0.00007 0.00132 -0.00176 -0.00044 3.04980 D15 0.89094 0.00008 0.00127 -0.00186 -0.00060 0.89034 D16 2.89854 -0.00005 0.00101 -0.00279 -0.00178 2.89677 D17 0.91607 -0.00009 0.00069 -0.00295 -0.00227 0.91380 D18 -1.24324 -0.00007 0.00064 -0.00306 -0.00242 -1.24566 D19 -1.17519 0.00002 0.00081 0.00015 0.00097 -1.17422 D20 3.01223 0.00002 0.00075 0.00027 0.00102 3.01325 D21 0.90302 0.00003 0.00072 0.00044 0.00115 0.90417 D22 1.02237 -0.00003 0.00087 -0.00128 -0.00041 1.02196 D23 -1.07340 -0.00003 0.00081 -0.00116 -0.00035 -1.07375 D24 3.10057 -0.00002 0.00077 -0.00099 -0.00022 3.10035 D25 3.13910 0.00001 0.00122 -0.00026 0.00095 3.14005 D26 1.04333 0.00001 0.00115 -0.00015 0.00100 1.04433 D27 -1.06588 0.00002 0.00112 0.00002 0.00113 -1.06475 D28 -2.82026 -0.00004 -0.00252 -0.00196 -0.00449 -2.82475 D29 1.43034 -0.00004 -0.00218 -0.00172 -0.00389 1.42645 D30 -0.74761 -0.00007 -0.00274 -0.00198 -0.00472 -0.75233 D31 0.97142 0.00001 0.00147 -0.00033 0.00114 0.97256 D32 -1.06634 -0.00001 0.00107 -0.00032 0.00075 -1.06559 D33 3.09935 0.00000 0.00117 -0.00027 0.00090 3.10025 D34 3.09288 -0.00002 0.00103 -0.00064 0.00039 3.09328 D35 1.05512 -0.00004 0.00063 -0.00063 0.00000 1.05512 D36 -1.06237 -0.00004 0.00072 -0.00058 0.00015 -1.06222 D37 -1.17194 0.00004 0.00136 -0.00021 0.00115 -1.17079 D38 3.07349 0.00002 0.00095 -0.00020 0.00076 3.07424 D39 0.95600 0.00003 0.00105 -0.00015 0.00090 0.95690 D40 1.03476 0.00001 0.00049 -0.00055 -0.00006 1.03470 D41 -1.05624 -0.00001 0.00039 -0.00074 -0.00035 -1.05660 D42 3.13231 0.00000 0.00044 -0.00065 -0.00021 3.13210 D43 -3.12023 0.00000 0.00022 -0.00046 -0.00024 -3.12047 D44 1.07196 -0.00002 0.00012 -0.00066 -0.00053 1.07142 D45 -1.02268 -0.00001 0.00018 -0.00057 -0.00039 -1.02307 D46 -1.08839 0.00002 0.00053 -0.00043 0.00010 -1.08829 D47 3.10379 0.00000 0.00043 -0.00062 -0.00019 3.10360 D48 1.00916 0.00001 0.00048 -0.00053 -0.00005 1.00911 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.008048 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-2.242548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.554720 -1.588123 -1.596253 2 6 0 1.740612 -1.438414 -0.533004 3 1 0 1.560749 -2.380286 -0.016140 4 1 0 2.785810 -1.163354 -0.397437 5 6 0 0.825297 -0.363124 0.029502 6 6 0 -0.638391 -0.706051 -0.259304 7 1 0 -0.813449 -1.708737 0.142653 8 1 0 -0.749733 -0.788962 -1.343991 9 6 0 -1.700841 0.240486 0.286801 10 1 0 -1.510008 1.253896 -0.066497 11 1 0 -1.641065 0.276306 1.376135 12 6 0 -3.101228 -0.195101 -0.126874 13 1 0 -3.324623 -1.200899 0.234339 14 1 0 -3.203710 -0.203484 -1.213361 15 1 0 -3.857832 0.478962 0.273687 16 6 0 1.115742 -0.089609 1.492017 17 1 0 0.841614 -0.967815 2.076871 18 1 0 0.552861 0.763624 1.858598 19 1 0 2.177329 0.106623 1.639373 20 8 0 1.188666 0.819646 -0.786234 21 8 0 0.828394 1.958719 -0.279439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089710 0.000000 3 H 1.767574 1.089322 0.000000 4 H 1.770077 1.089254 1.768357 0.000000 5 C 2.162350 1.520021 2.147536 2.160151 0.000000 6 C 2.715735 2.504181 2.774600 3.457362 1.530813 7 H 2.940504 2.655713 2.472449 3.680190 2.123433 8 H 2.452100 2.698390 3.103840 3.679157 2.132731 9 C 4.181911 3.915914 4.195019 4.750682 2.609966 10 H 4.450818 4.246492 4.758084 4.940311 2.842116 11 H 4.745970 4.245094 4.387200 4.981506 2.881881 12 C 5.077149 5.015395 5.149886 5.972264 3.933229 13 H 5.225802 5.128532 5.031953 6.143122 4.238593 14 H 4.970562 5.141426 5.373255 6.120574 4.219371 15 H 6.088122 5.972408 6.133540 6.876451 4.764497 16 C 3.460586 2.512061 2.778447 2.740819 1.515955 17 H 3.792775 2.800198 2.625438 3.152829 2.134862 18 H 4.297723 3.461139 3.796662 3.713353 2.165496 19 H 3.705278 2.701312 3.050510 2.476224 2.154144 20 O 2.566608 2.338291 3.312258 2.575717 1.482028 21 O 3.852484 3.526606 4.408245 3.686832 2.342308 6 7 8 9 10 6 C 0.000000 7 H 1.094346 0.000000 8 H 1.093535 1.749330 0.000000 9 C 1.524127 2.146559 2.150315 0.000000 10 H 2.153668 3.050596 2.526516 1.090063 0.000000 11 H 2.155236 2.479279 3.054236 1.091561 1.747583 12 C 2.518765 2.756388 2.713591 1.523794 2.152956 13 H 2.775681 2.563651 3.048095 2.171869 3.067466 14 H 2.782744 3.133354 2.526233 2.169380 2.511549 15 H 3.471763 3.751195 3.726230 2.170174 2.495702 16 C 2.554233 2.857295 3.465839 3.081339 3.335947 17 H 2.777885 2.651301 3.777125 3.335929 3.880742 18 H 2.839812 3.305123 3.789967 2.797033 2.863877 19 H 3.491947 3.805320 4.274369 4.109450 4.221693 20 O 2.437938 3.356191 2.579943 3.136253 2.826560 21 O 3.041851 4.040302 3.342680 3.109659 2.451580 11 12 13 14 15 11 H 0.000000 12 C 2.147868 0.000000 13 H 2.514001 1.091792 0.000000 14 H 3.062278 1.091342 1.762184 0.000000 15 H 2.484052 1.089614 1.762893 1.762078 0.000000 16 C 2.783399 4.518272 4.746953 5.098010 5.152091 17 H 2.864012 4.582531 4.561446 5.270150 5.237311 18 H 2.298600 4.267742 4.640307 4.948137 4.695444 19 H 3.831217 5.574391 5.827111 6.098348 6.198944 20 O 3.602560 4.457316 5.049154 4.530144 5.167847 21 O 3.416090 4.483765 5.243540 4.669603 4.945336 16 17 18 19 20 16 C 0.000000 17 H 1.090158 0.000000 18 H 1.085920 1.768870 0.000000 19 H 1.089582 1.769168 1.765957 0.000000 20 O 2.454077 3.393056 2.720758 2.714669 0.000000 21 O 2.723284 3.757256 2.464827 2.988599 1.297738 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.563206 -1.570036 -1.599934 2 6 0 1.743201 -1.431198 -0.534198 3 1 0 1.559735 -2.378090 -0.027880 4 1 0 2.787816 -1.158339 -0.389973 5 6 0 0.825508 -0.360914 0.033952 6 6 0 -0.636775 -0.699762 -0.266546 7 1 0 -0.814831 -1.706311 0.124286 8 1 0 -0.742052 -0.771649 -1.352625 9 6 0 -1.701602 0.242056 0.283076 10 1 0 -1.508039 1.258826 -0.058904 11 1 0 -1.647953 0.266848 1.373035 12 6 0 -3.099949 -0.188239 -0.142860 13 1 0 -3.326112 -1.197451 0.206927 14 1 0 -3.196300 -0.185590 -1.229937 15 1 0 -3.858311 0.482346 0.260204 16 6 0 1.107890 -0.102382 1.500765 17 1 0 0.829824 -0.986223 2.075179 18 1 0 0.543570 0.747554 1.872751 19 1 0 2.168770 0.091521 1.656076 20 8 0 1.194339 0.829732 -0.767754 21 8 0 0.832041 1.963922 -0.251539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7329740 1.3628233 1.1674127 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.9151783796 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.9014898015 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r07.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001232 0.000150 -0.000183 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822477629 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0061 = 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 0.000006032 -0.000001086 0.000020560 2 6 0.000017720 -0.000018573 -0.000007418 3 1 0.000008158 0.000027644 -0.000003476 4 1 -0.000011623 -0.000002120 -0.000008529 5 6 0.000045711 0.000129655 -0.000091787 6 6 -0.000051046 -0.000022518 0.000011026 7 1 0.000006996 0.000031479 -0.000006351 8 1 0.000004907 0.000009084 0.000030033 9 6 -0.000012501 -0.000005538 -0.000014866 10 1 -0.000003998 -0.000027423 0.000003184 11 1 -0.000008318 -0.000016152 -0.000034361 12 6 -0.000006762 0.000011788 0.000002564 13 1 0.000009575 0.000021773 -0.000007158 14 1 0.000006639 0.000000666 0.000026380 15 1 0.000002422 -0.000013116 -0.000007380 16 6 0.000020318 0.000007246 0.000024557 17 1 -0.000002186 0.000024505 -0.000029248 18 1 0.000017674 -0.000011807 -0.000011492 19 1 -0.000016638 -0.000007935 -0.000008447 20 8 0.000017269 -0.000245056 0.000055965 21 8 -0.000050349 0.000107484 0.000056243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245056 RMS 0.000044296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180190 RMS 0.000025863 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.06D-06 DEPred=-2.24D-06 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 5.1963D-01 3.1207D-02 Trust test= 9.17D-01 RLast= 1.04D-02 DXMaxT set to 3.09D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00232 0.00304 0.00308 0.00356 0.00433 Eigenvalues --- 0.00793 0.03132 0.03585 0.04147 0.04721 Eigenvalues --- 0.04820 0.05447 0.05479 0.05558 0.05572 Eigenvalues --- 0.05699 0.05823 0.06738 0.08055 0.08204 Eigenvalues --- 0.09084 0.12052 0.12711 0.15910 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16018 0.16195 0.16735 0.17593 0.22075 Eigenvalues --- 0.23954 0.26863 0.28879 0.29017 0.29494 Eigenvalues --- 0.30416 0.33092 0.33666 0.33825 0.33896 Eigenvalues --- 0.33936 0.33992 0.34072 0.34153 0.34193 Eigenvalues --- 0.34195 0.34221 0.34293 0.34906 0.36731 Eigenvalues --- 0.39272 0.50526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26720018D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96187 0.03169 0.01089 -0.00737 0.00293 Iteration 1 RMS(Cart)= 0.00088801 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 -0.00002 0.00000 -0.00003 -0.00003 2.05922 R2 2.05852 -0.00003 -0.00001 -0.00004 -0.00005 2.05847 R3 2.05839 -0.00001 0.00000 -0.00001 -0.00001 2.05838 R4 2.87242 0.00001 0.00003 -0.00006 -0.00002 2.87240 R5 2.89282 0.00005 -0.00001 0.00021 0.00021 2.89302 R6 2.86474 -0.00002 0.00000 -0.00001 -0.00001 2.86473 R7 2.80063 -0.00018 -0.00002 -0.00060 -0.00062 2.80001 R8 2.06801 -0.00003 0.00000 -0.00007 -0.00007 2.06794 R9 2.06648 -0.00003 -0.00001 -0.00005 -0.00005 2.06643 R10 2.88018 -0.00002 0.00000 -0.00006 -0.00005 2.88013 R11 2.05992 -0.00003 0.00000 -0.00006 -0.00006 2.05986 R12 2.06275 -0.00004 -0.00001 -0.00005 -0.00006 2.06269 R13 2.87955 -0.00002 0.00001 -0.00009 -0.00009 2.87947 R14 2.06319 -0.00003 -0.00001 -0.00003 -0.00004 2.06315 R15 2.06234 -0.00003 0.00000 -0.00004 -0.00005 2.06229 R16 2.05907 -0.00001 -0.00001 0.00000 -0.00001 2.05907 R17 2.06010 -0.00003 -0.00001 -0.00006 -0.00007 2.06003 R18 2.05209 -0.00002 0.00000 -0.00004 -0.00004 2.05205 R19 2.05901 -0.00002 -0.00001 -0.00001 -0.00002 2.05899 R20 2.45237 0.00013 -0.00005 0.00033 0.00029 2.45266 A1 1.89231 0.00000 -0.00001 0.00007 0.00006 1.89238 A2 1.89633 -0.00001 -0.00001 -0.00001 -0.00001 1.89632 A3 1.93429 0.00001 0.00001 0.00005 0.00006 1.93435 A4 1.89412 0.00000 -0.00001 0.00002 0.00001 1.89413 A5 1.91415 -0.00001 0.00001 -0.00009 -0.00009 1.91406 A6 1.93170 0.00000 0.00001 -0.00004 -0.00002 1.93168 A7 1.92568 0.00000 0.00004 -0.00005 -0.00001 1.92567 A8 1.94903 -0.00002 0.00004 -0.00022 -0.00018 1.94885 A9 1.78569 0.00001 0.00003 -0.00004 -0.00001 1.78568 A10 1.98845 0.00002 0.00000 0.00008 0.00008 1.98853 A11 1.88533 0.00000 -0.00006 0.00024 0.00018 1.88551 A12 1.91776 -0.00001 -0.00005 0.00000 -0.00006 1.91771 A13 1.86388 -0.00001 0.00002 0.00001 0.00003 1.86391 A14 1.87703 -0.00002 -0.00001 -0.00013 -0.00014 1.87689 A15 2.04857 0.00004 -0.00001 0.00012 0.00011 2.04868 A16 1.85311 0.00001 0.00000 0.00006 0.00006 1.85316 A17 1.90276 -0.00001 0.00002 -0.00001 0.00002 1.90278 A18 1.90871 -0.00001 -0.00002 -0.00005 -0.00007 1.90864 A19 1.91686 -0.00001 -0.00001 0.00000 -0.00001 1.91685 A20 1.91748 -0.00001 0.00000 -0.00007 -0.00007 1.91741 A21 1.94532 0.00003 0.00002 0.00007 0.00009 1.94541 A22 1.85808 0.00001 -0.00001 0.00010 0.00009 1.85817 A23 1.91628 -0.00001 0.00000 -0.00004 -0.00004 1.91625 A24 1.90777 -0.00001 0.00000 -0.00006 -0.00006 1.90771 A25 1.94074 -0.00001 0.00000 -0.00003 -0.00003 1.94071 A26 1.93774 -0.00001 0.00000 -0.00004 -0.00004 1.93770 A27 1.94068 0.00001 0.00002 0.00003 0.00005 1.94073 A28 1.87872 0.00000 0.00000 0.00001 0.00001 1.87873 A29 1.88199 0.00000 0.00000 0.00001 0.00001 1.88200 A30 1.88129 0.00000 0.00000 0.00001 0.00001 1.88130 A31 1.90080 -0.00002 -0.00001 -0.00005 -0.00006 1.90074 A32 1.94779 0.00000 0.00002 -0.00008 -0.00005 1.94774 A33 1.92798 -0.00001 0.00001 -0.00006 -0.00005 1.92793 A34 1.89812 0.00001 0.00000 0.00006 0.00005 1.89818 A35 1.89391 0.00001 0.00000 0.00007 0.00007 1.89398 A36 1.89427 0.00000 -0.00001 0.00007 0.00006 1.89433 A37 2.00147 -0.00003 -0.00003 -0.00010 -0.00012 2.00135 D1 0.96158 -0.00001 -0.00002 -0.00104 -0.00106 0.96052 D2 -3.09130 0.00001 0.00005 -0.00115 -0.00110 -3.09240 D3 -1.04109 -0.00001 0.00002 -0.00128 -0.00126 -1.04235 D4 -1.12711 -0.00001 -0.00002 -0.00110 -0.00112 -1.12823 D5 1.10319 0.00001 0.00005 -0.00121 -0.00116 1.10203 D6 -3.12978 -0.00001 0.00003 -0.00134 -0.00132 -3.13110 D7 3.06676 -0.00001 -0.00002 -0.00104 -0.00106 3.06570 D8 -0.98612 0.00001 0.00005 -0.00115 -0.00110 -0.98722 D9 1.06409 -0.00001 0.00002 -0.00128 -0.00126 1.06283 D10 0.95802 -0.00001 0.00025 -0.00045 -0.00020 0.95782 D11 -1.02494 -0.00001 0.00025 -0.00046 -0.00021 -1.02515 D12 3.09878 0.00000 0.00029 -0.00037 -0.00008 3.09870 D13 -1.25042 0.00000 0.00015 -0.00017 -0.00001 -1.25043 D14 3.04980 0.00000 0.00016 -0.00018 -0.00002 3.04978 D15 0.89034 0.00000 0.00019 -0.00009 0.00011 0.89045 D16 2.89677 0.00000 0.00027 -0.00039 -0.00012 2.89664 D17 0.91380 0.00001 0.00027 -0.00040 -0.00013 0.91367 D18 -1.24566 0.00001 0.00031 -0.00031 0.00000 -1.24567 D19 -1.17422 -0.00001 -0.00002 -0.00109 -0.00112 -1.17534 D20 3.01325 -0.00001 -0.00003 -0.00108 -0.00111 3.01215 D21 0.90417 -0.00001 -0.00003 -0.00107 -0.00110 0.90307 D22 1.02196 0.00000 0.00007 -0.00128 -0.00121 1.02075 D23 -1.07375 0.00000 0.00007 -0.00127 -0.00120 -1.07496 D24 3.10035 0.00000 0.00006 -0.00126 -0.00120 3.09915 D25 3.14005 0.00000 -0.00005 -0.00092 -0.00097 3.13908 D26 1.04433 0.00000 -0.00005 -0.00091 -0.00096 1.04338 D27 -1.06475 0.00000 -0.00006 -0.00090 -0.00096 -1.06570 D28 -2.82475 0.00000 -0.00033 -0.00093 -0.00126 -2.82601 D29 1.42645 0.00000 -0.00037 -0.00095 -0.00132 1.42513 D30 -0.75233 -0.00002 -0.00029 -0.00121 -0.00150 -0.75383 D31 0.97256 -0.00001 -0.00011 -0.00102 -0.00113 0.97144 D32 -1.06559 -0.00001 -0.00009 -0.00109 -0.00119 -1.06678 D33 3.10025 -0.00001 -0.00010 -0.00102 -0.00113 3.09912 D34 3.09328 0.00000 -0.00007 -0.00093 -0.00100 3.09228 D35 1.05512 0.00000 -0.00005 -0.00100 -0.00105 1.05407 D36 -1.06222 0.00000 -0.00006 -0.00093 -0.00099 -1.06322 D37 -1.17079 0.00000 -0.00007 -0.00089 -0.00096 -1.17175 D38 3.07424 0.00000 -0.00006 -0.00096 -0.00102 3.07322 D39 0.95690 0.00000 -0.00007 -0.00089 -0.00096 0.95594 D40 1.03470 0.00000 0.00001 -0.00024 -0.00023 1.03446 D41 -1.05660 0.00000 0.00002 -0.00022 -0.00020 -1.05679 D42 3.13210 0.00000 0.00001 -0.00023 -0.00021 3.13188 D43 -3.12047 0.00000 0.00001 -0.00022 -0.00022 -3.12068 D44 1.07142 0.00000 0.00002 -0.00020 -0.00018 1.07124 D45 -1.02307 0.00000 0.00001 -0.00021 -0.00020 -1.02327 D46 -1.08829 0.00000 0.00000 -0.00017 -0.00017 -1.08846 D47 3.10360 0.00000 0.00001 -0.00014 -0.00013 3.10347 D48 1.00911 0.00000 0.00000 -0.00015 -0.00015 1.00896 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002909 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-1.819269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.553874 -1.589047 -1.595881 2 6 0 1.740656 -1.438342 -0.532945 3 1 0 1.561730 -2.379803 -0.015064 4 1 0 2.785833 -1.162634 -0.398582 5 6 0 0.825351 -0.363056 0.029552 6 6 0 -0.638461 -0.706213 -0.258927 7 1 0 -0.813302 -1.708896 0.143030 8 1 0 -0.749903 -0.789075 -1.343580 9 6 0 -1.701010 0.240134 0.287238 10 1 0 -1.509789 1.253716 -0.065258 11 1 0 -1.641804 0.275102 1.376599 12 6 0 -3.101265 -0.194789 -0.127416 13 1 0 -3.324979 -1.200851 0.232800 14 1 0 -3.203227 -0.202190 -1.213934 15 1 0 -3.857942 0.479041 0.273391 16 6 0 1.116218 -0.089488 1.491967 17 1 0 0.841223 -0.967270 2.076983 18 1 0 0.554236 0.764402 1.858336 19 1 0 2.178019 0.105682 1.639115 20 8 0 1.188566 0.819410 -0.786099 21 8 0 0.826893 1.958471 -0.279885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089693 0.000000 3 H 1.767580 1.089296 0.000000 4 H 1.770050 1.089249 1.768337 0.000000 5 C 2.162367 1.520008 2.147444 2.160119 0.000000 6 C 2.715358 2.504255 2.775106 3.457400 1.530923 7 H 2.939675 2.655718 2.473031 3.680423 2.123522 8 H 2.451733 2.698436 3.104676 3.678858 2.132700 9 C 4.181663 3.915998 4.195346 4.750776 2.610123 10 H 4.450858 4.246328 4.758068 4.939861 2.841799 11 H 4.745845 4.245384 4.387241 4.982201 2.882471 12 C 5.076481 5.015484 5.150770 5.972284 3.933353 13 H 5.224746 5.128686 5.033020 6.143462 4.238921 14 H 4.969836 5.141381 5.374394 6.120139 4.219192 15 H 6.087603 5.972506 6.134251 6.876510 4.764643 16 C 3.460494 2.511891 2.777619 2.741064 1.515948 17 H 3.792678 2.800466 2.625080 3.154060 2.134783 18 H 4.297628 3.460910 3.796143 3.713108 2.165436 19 H 3.704977 2.700581 3.048566 2.475938 2.154093 20 O 2.567073 2.338019 3.311905 2.574866 1.481701 21 O 3.852950 3.526661 4.408031 3.686846 2.342059 6 7 8 9 10 6 C 0.000000 7 H 1.094309 0.000000 8 H 1.093507 1.749314 0.000000 9 C 1.524099 2.146518 2.150220 0.000000 10 H 2.153612 3.050500 2.526763 1.090031 0.000000 11 H 2.155139 2.478782 3.054069 1.091529 1.747588 12 C 2.518780 2.756889 2.713142 1.523749 2.152865 13 H 2.775579 2.564116 3.047220 2.171791 3.067353 14 H 2.782823 3.134208 2.525875 2.169291 2.511345 15 H 3.471779 3.751520 3.725939 2.170167 2.495722 16 C 2.554384 2.857474 3.465856 3.081687 3.335425 17 H 2.777425 2.650969 3.776730 3.335260 3.879334 18 H 2.840429 3.306001 3.790295 2.798096 2.863537 19 H 3.492033 3.805123 4.274317 4.110050 4.221705 20 O 2.437922 3.356053 2.579859 3.136441 2.826544 21 O 3.041092 4.039638 3.341667 3.108795 2.450066 11 12 13 14 15 11 H 0.000000 12 C 2.147762 0.000000 13 H 2.513919 1.091771 0.000000 14 H 3.062141 1.091317 1.762154 0.000000 15 H 2.483933 1.089611 1.762877 1.762062 0.000000 16 C 2.784407 4.518921 4.748142 5.098255 5.152710 17 H 2.863468 4.582501 4.562106 5.270015 5.237071 18 H 2.300886 4.269186 4.642509 4.948906 4.696892 19 H 3.832580 5.575101 5.828184 6.098564 6.199792 20 O 3.603405 4.457030 5.048930 4.529300 5.167747 21 O 3.416451 4.482209 5.242347 4.667202 4.943936 16 17 18 19 20 16 C 0.000000 17 H 1.090122 0.000000 18 H 1.085900 1.768857 0.000000 19 H 1.089571 1.769174 1.765968 0.000000 20 O 2.453755 3.392656 2.720007 2.714791 0.000000 21 O 2.723473 3.756992 2.464170 2.990139 1.297890 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.562734 -1.570220 -1.600028 2 6 0 1.743707 -1.430526 -0.534586 3 1 0 1.561481 -2.377158 -0.027390 4 1 0 2.788255 -1.156760 -0.391629 5 6 0 0.825810 -0.360588 0.033853 6 6 0 -0.636546 -0.700000 -0.266214 7 1 0 -0.814075 -1.706663 0.124460 8 1 0 -0.742028 -0.771671 -1.352260 9 6 0 -1.701655 0.241250 0.283757 10 1 0 -1.508014 1.258296 -0.057257 11 1 0 -1.648456 0.265009 1.373730 12 6 0 -3.099800 -0.188661 -0.143066 13 1 0 -3.325972 -1.198248 0.205565 14 1 0 -3.195757 -0.184860 -1.230150 15 1 0 -3.858366 0.481418 0.260449 16 6 0 1.108715 -0.102192 1.500582 17 1 0 0.830079 -0.985785 2.075031 18 1 0 0.545116 0.748189 1.872586 19 1 0 2.169778 0.090901 1.655588 20 8 0 1.194081 0.829993 -0.767602 21 8 0 0.830148 1.963990 -0.251730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7333059 1.3628806 1.1675082 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.9259619061 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.9122734440 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r07.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000067 -0.000167 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) = -386.822477863 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0061 = 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 0.000005434 -0.000005147 0.000010200 2 6 0.000009609 -0.000028873 -0.000013558 3 1 0.000007968 0.000007813 -0.000003882 4 1 -0.000009743 -0.000001325 -0.000002711 5 6 0.000006444 0.000065577 -0.000054177 6 6 -0.000005038 -0.000003042 0.000002824 7 1 0.000007659 0.000009773 -0.000003301 8 1 0.000003821 0.000001775 0.000010318 9 6 -0.000000301 0.000004451 -0.000000281 10 1 -0.000002469 -0.000013270 0.000003835 11 1 0.000003655 -0.000001490 -0.000006963 12 6 -0.000012335 -0.000001424 0.000001197 13 1 0.000000723 0.000007608 -0.000004265 14 1 0.000001022 -0.000000967 0.000010297 15 1 0.000004818 -0.000010146 -0.000005147 16 6 0.000003126 0.000000430 0.000021457 17 1 -0.000000119 0.000012230 -0.000004892 18 1 -0.000000769 -0.000003132 -0.000003001 19 1 -0.000011052 -0.000004232 -0.000001746 20 8 -0.000008374 -0.000055085 0.000045182 21 8 -0.000004078 0.000018476 -0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065577 RMS 0.000016040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056909 RMS 0.000008614 Search for a local minimum. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.33D-07 DEPred=-1.82D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.30D-03 DXMaxT set to 3.09D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00190 0.00305 0.00317 0.00340 0.00429 Eigenvalues --- 0.00784 0.03203 0.03588 0.04172 0.04727 Eigenvalues --- 0.04821 0.05447 0.05480 0.05558 0.05572 Eigenvalues --- 0.05690 0.05826 0.06796 0.08035 0.08220 Eigenvalues --- 0.09079 0.12047 0.12715 0.15798 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.16103 0.16328 0.16755 0.18056 0.22171 Eigenvalues --- 0.23302 0.26024 0.28909 0.29087 0.29541 Eigenvalues --- 0.31313 0.32856 0.33661 0.33797 0.33919 Eigenvalues --- 0.33960 0.34064 0.34115 0.34160 0.34193 Eigenvalues --- 0.34203 0.34264 0.34297 0.34959 0.35001 Eigenvalues --- 0.39476 0.50844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.96352243D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27019 -0.24806 -0.01603 -0.00367 -0.00243 Iteration 1 RMS(Cart)= 0.00106803 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 -0.00001 0.00000 -0.00002 -0.00003 2.05920 R2 2.05847 -0.00001 0.00000 -0.00003 -0.00004 2.05844 R3 2.05838 -0.00001 0.00001 -0.00003 -0.00002 2.05836 R4 2.87240 0.00003 -0.00001 0.00015 0.00014 2.87254 R5 2.89302 0.00000 0.00005 0.00001 0.00007 2.89309 R6 2.86473 0.00001 0.00000 0.00008 0.00009 2.86481 R7 2.80001 -0.00006 -0.00017 -0.00035 -0.00051 2.79950 R8 2.06794 -0.00001 -0.00001 -0.00004 -0.00005 2.06789 R9 2.06643 -0.00001 0.00000 -0.00003 -0.00003 2.06640 R10 2.88013 0.00000 -0.00001 -0.00001 -0.00002 2.88011 R11 2.05986 -0.00001 -0.00001 -0.00004 -0.00005 2.05982 R12 2.06269 -0.00001 -0.00001 -0.00001 -0.00002 2.06268 R13 2.87947 0.00000 -0.00002 0.00002 0.00000 2.87946 R14 2.06315 -0.00001 0.00000 -0.00002 -0.00003 2.06312 R15 2.06229 -0.00001 0.00000 -0.00003 -0.00003 2.06226 R16 2.05907 -0.00001 0.00001 -0.00003 -0.00002 2.05904 R17 2.06003 -0.00001 -0.00001 -0.00004 -0.00005 2.05998 R18 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R19 2.05899 -0.00001 0.00000 -0.00003 -0.00003 2.05896 R20 2.45266 0.00002 0.00011 0.00001 0.00012 2.45278 A1 1.89238 -0.00001 0.00002 -0.00002 0.00001 1.89238 A2 1.89632 0.00000 0.00000 -0.00003 -0.00003 1.89629 A3 1.93435 0.00001 0.00002 0.00010 0.00011 1.93446 A4 1.89413 0.00000 0.00001 -0.00004 -0.00003 1.89410 A5 1.91406 0.00000 -0.00003 0.00002 -0.00001 1.91405 A6 1.93168 0.00000 -0.00002 -0.00003 -0.00005 1.93163 A7 1.92567 0.00000 -0.00001 -0.00006 -0.00007 1.92560 A8 1.94885 0.00001 -0.00005 0.00000 -0.00005 1.94880 A9 1.78568 0.00000 -0.00001 0.00013 0.00012 1.78580 A10 1.98853 -0.00001 0.00001 -0.00018 -0.00017 1.98836 A11 1.88551 0.00001 0.00006 0.00014 0.00020 1.88570 A12 1.91771 0.00000 0.00000 0.00002 0.00001 1.91772 A13 1.86391 -0.00001 0.00001 -0.00011 -0.00010 1.86381 A14 1.87689 0.00000 -0.00003 0.00001 -0.00002 1.87687 A15 2.04868 0.00001 0.00000 0.00001 0.00001 2.04869 A16 1.85316 0.00000 0.00002 0.00001 0.00004 1.85320 A17 1.90278 0.00000 0.00001 -0.00003 -0.00002 1.90275 A18 1.90864 0.00000 0.00000 0.00009 0.00009 1.90873 A19 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A20 1.91741 -0.00001 -0.00002 -0.00008 -0.00010 1.91732 A21 1.94541 0.00001 0.00001 0.00005 0.00006 1.94548 A22 1.85817 0.00000 0.00003 -0.00002 0.00001 1.85818 A23 1.91625 0.00000 -0.00001 0.00003 0.00002 1.91626 A24 1.90771 0.00000 -0.00001 0.00001 0.00000 1.90771 A25 1.94071 0.00000 0.00000 0.00002 0.00002 1.94073 A26 1.93770 0.00000 -0.00001 -0.00001 -0.00002 1.93768 A27 1.94073 0.00000 0.00000 0.00004 0.00004 1.94076 A28 1.87873 0.00000 0.00001 -0.00002 -0.00001 1.87872 A29 1.88200 0.00000 0.00000 -0.00002 -0.00002 1.88198 A30 1.88130 0.00000 0.00000 -0.00001 -0.00001 1.88129 A31 1.90074 0.00000 -0.00001 0.00002 0.00001 1.90076 A32 1.94774 0.00000 -0.00003 -0.00005 -0.00008 1.94766 A33 1.92793 0.00000 -0.00002 0.00001 -0.00001 1.92792 A34 1.89818 0.00000 0.00001 -0.00004 -0.00002 1.89815 A35 1.89398 0.00000 0.00002 0.00001 0.00003 1.89402 A36 1.89433 0.00000 0.00002 0.00004 0.00006 1.89439 A37 2.00135 0.00002 -0.00006 0.00013 0.00007 2.00142 D1 0.96052 0.00001 -0.00031 -0.00059 -0.00089 0.95963 D2 -3.09240 0.00000 -0.00034 -0.00087 -0.00121 -3.09361 D3 -1.04235 0.00000 -0.00037 -0.00079 -0.00115 -1.04350 D4 -1.12823 0.00000 -0.00033 -0.00064 -0.00097 -1.12920 D5 1.10203 -0.00001 -0.00036 -0.00093 -0.00129 1.10075 D6 -3.13110 -0.00001 -0.00039 -0.00084 -0.00123 -3.13232 D7 3.06570 0.00001 -0.00031 -0.00058 -0.00089 3.06481 D8 -0.98722 0.00000 -0.00034 -0.00087 -0.00121 -0.98843 D9 1.06283 0.00000 -0.00037 -0.00078 -0.00115 1.06169 D10 0.95782 0.00000 -0.00009 -0.00148 -0.00157 0.95625 D11 -1.02515 0.00000 -0.00010 -0.00146 -0.00156 -1.02671 D12 3.09870 -0.00001 -0.00007 -0.00160 -0.00167 3.09703 D13 -1.25043 0.00000 -0.00002 -0.00129 -0.00131 -1.25174 D14 3.04978 0.00000 -0.00004 -0.00126 -0.00130 3.04848 D15 0.89045 -0.00001 -0.00001 -0.00141 -0.00141 0.88903 D16 2.89664 0.00000 -0.00007 -0.00129 -0.00136 2.89528 D17 0.91367 0.00000 -0.00008 -0.00126 -0.00135 0.91232 D18 -1.24567 0.00000 -0.00005 -0.00141 -0.00146 -1.24713 D19 -1.17534 0.00000 -0.00030 -0.00032 -0.00062 -1.17596 D20 3.01215 0.00000 -0.00029 -0.00026 -0.00056 3.01159 D21 0.90307 0.00000 -0.00029 -0.00029 -0.00058 0.90249 D22 1.02075 -0.00001 -0.00034 -0.00056 -0.00090 1.01985 D23 -1.07496 0.00000 -0.00034 -0.00050 -0.00083 -1.07579 D24 3.09915 0.00000 -0.00033 -0.00052 -0.00085 3.09830 D25 3.13908 0.00000 -0.00026 -0.00049 -0.00075 3.13833 D26 1.04338 0.00000 -0.00026 -0.00043 -0.00068 1.04269 D27 -1.06570 0.00000 -0.00025 -0.00045 -0.00070 -1.06641 D28 -2.82601 0.00000 -0.00036 -0.00103 -0.00139 -2.82740 D29 1.42513 0.00000 -0.00038 -0.00107 -0.00145 1.42368 D30 -0.75383 0.00000 -0.00043 -0.00096 -0.00138 -0.75521 D31 0.97144 0.00000 -0.00029 0.00025 -0.00004 0.97140 D32 -1.06678 0.00000 -0.00031 0.00031 0.00000 -1.06678 D33 3.09912 0.00000 -0.00029 0.00032 0.00003 3.09915 D34 3.09228 0.00000 -0.00027 0.00009 -0.00018 3.09210 D35 1.05407 0.00000 -0.00029 0.00015 -0.00014 1.05393 D36 -1.06322 0.00000 -0.00027 0.00016 -0.00011 -1.06333 D37 -1.17175 0.00000 -0.00024 0.00014 -0.00010 -1.17184 D38 3.07322 0.00000 -0.00026 0.00020 -0.00005 3.07317 D39 0.95594 0.00000 -0.00024 0.00021 -0.00003 0.95591 D40 1.03446 0.00000 -0.00007 -0.00020 -0.00027 1.03419 D41 -1.05679 0.00000 -0.00007 -0.00019 -0.00026 -1.05705 D42 3.13188 0.00000 -0.00007 -0.00019 -0.00026 3.13162 D43 -3.12068 0.00000 -0.00007 -0.00015 -0.00021 -3.12090 D44 1.07124 0.00000 -0.00007 -0.00013 -0.00020 1.07105 D45 -1.02327 0.00000 -0.00007 -0.00013 -0.00020 -1.02347 D46 -1.08846 0.00000 -0.00005 -0.00014 -0.00019 -1.08865 D47 3.10347 0.00000 -0.00005 -0.00013 -0.00017 3.10329 D48 1.00896 0.00000 -0.00005 -0.00013 -0.00018 1.00878 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003300 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-6.256276D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.553663 -1.590536 -1.595266 2 6 0 1.740735 -1.438686 -0.532558 3 1 0 1.562105 -2.379609 -0.013636 4 1 0 2.785918 -1.162743 -0.398826 5 6 0 0.825529 -0.362849 0.029242 6 6 0 -0.638305 -0.705835 -0.259527 7 1 0 -0.812933 -1.708935 0.141408 8 1 0 -0.749769 -0.787574 -1.344247 9 6 0 -1.700919 0.239755 0.287792 10 1 0 -1.509823 1.253750 -0.063512 11 1 0 -1.641560 0.273414 1.377178 12 6 0 -3.101190 -0.194802 -0.127182 13 1 0 -3.324694 -1.201381 0.231675 14 1 0 -3.203342 -0.200727 -1.213675 15 1 0 -3.857906 0.478338 0.274671 16 6 0 1.115850 -0.089066 1.491773 17 1 0 0.839652 -0.966342 2.076932 18 1 0 0.554433 0.765482 1.857471 19 1 0 2.177742 0.105131 1.639442 20 8 0 1.189355 0.819128 -0.786354 21 8 0 0.826376 1.958390 -0.281364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089680 0.000000 3 H 1.767557 1.089277 0.000000 4 H 1.770008 1.089236 1.768290 0.000000 5 C 2.162503 1.520081 2.147488 2.160138 0.000000 6 C 2.715072 2.504286 2.775569 3.457379 1.530959 7 H 2.937827 2.654898 2.472782 3.679933 2.123462 8 H 2.452256 2.699148 3.106423 3.679084 2.132704 9 C 4.181887 3.916008 4.195147 4.750805 2.610157 10 H 4.452098 4.246804 4.758206 4.940168 2.841806 11 H 4.745438 4.244797 4.385929 4.981897 2.882411 12 C 5.076514 5.015557 5.150980 5.972331 3.933425 13 H 5.223746 5.128249 5.032813 6.143175 4.238923 14 H 4.970541 5.142020 5.375604 6.120514 4.219352 15 H 6.087856 5.972553 6.134127 6.876565 4.764704 16 C 3.460621 2.511945 2.777047 2.741582 1.515995 17 H 3.792686 2.800803 2.624831 3.155297 2.134816 18 H 4.297752 3.460911 3.795793 3.713280 2.165420 19 H 3.705144 2.700357 3.047230 2.476271 2.154119 20 O 2.567789 2.337981 3.311790 2.574297 1.481430 21 O 3.853591 3.526936 4.408085 3.687150 2.341928 6 7 8 9 10 6 C 0.000000 7 H 1.094282 0.000000 8 H 1.093491 1.749304 0.000000 9 C 1.524089 2.146472 2.150265 0.000000 10 H 2.153588 3.050434 2.526849 1.090007 0.000000 11 H 2.155053 2.478601 3.054037 1.091521 1.747569 12 C 2.518824 2.756966 2.713264 1.523747 2.152860 13 H 2.775524 2.564118 3.047130 2.171790 3.067337 14 H 2.782975 3.134485 2.526155 2.169264 2.511251 15 H 3.471811 3.751505 3.726117 2.170182 2.495822 16 C 2.554313 2.857913 3.465754 3.080889 3.334100 17 H 2.776916 2.651177 3.776597 3.333196 3.876899 18 H 2.840612 3.307159 3.789976 2.797658 2.861771 19 H 3.491972 3.805139 4.274300 4.109633 4.221079 20 O 2.437909 3.355742 2.579329 3.137378 2.827889 21 O 3.040372 4.039226 3.339801 3.108836 2.449858 11 12 13 14 15 11 H 0.000000 12 C 2.147754 0.000000 13 H 2.513988 1.091757 0.000000 14 H 3.062105 1.091300 1.762121 0.000000 15 H 2.483889 1.089598 1.762844 1.762032 0.000000 16 C 2.783493 4.518365 4.748002 5.097777 5.151848 17 H 2.860607 4.580790 4.560921 5.268782 5.234721 18 H 2.301130 4.269025 4.643209 4.948371 4.696429 19 H 3.831993 5.574768 5.828000 6.098351 6.199269 20 O 3.604546 4.457728 5.049305 4.529735 5.168826 21 O 3.417691 4.481716 5.242017 4.665792 4.943908 16 17 18 19 20 16 C 0.000000 17 H 1.090097 0.000000 18 H 1.085898 1.768821 0.000000 19 H 1.089556 1.769162 1.765993 0.000000 20 O 2.453585 3.392433 2.719524 2.714992 0.000000 21 O 2.723946 3.757099 2.464061 2.991697 1.297955 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.562874 -1.570748 -1.599790 2 6 0 1.743912 -1.430486 -0.534448 3 1 0 1.561913 -2.376879 -0.026764 4 1 0 2.788426 -1.156510 -0.391752 5 6 0 0.825952 -0.360344 0.033699 6 6 0 -0.636346 -0.699481 -0.267145 7 1 0 -0.813693 -1.706773 0.121911 8 1 0 -0.741622 -0.769433 -1.353307 9 6 0 -1.701683 0.240650 0.284269 10 1 0 -1.508149 1.258291 -0.054948 11 1 0 -1.648560 0.262501 1.374277 12 6 0 -3.099734 -0.188719 -0.143398 13 1 0 -3.325717 -1.199010 0.203266 14 1 0 -3.195656 -0.182847 -1.230459 15 1 0 -3.858460 0.480403 0.261369 16 6 0 1.107995 -0.102529 1.500745 17 1 0 0.828077 -0.985947 2.074791 18 1 0 0.544850 0.748285 1.872440 19 1 0 2.169104 0.089546 1.656588 20 8 0 1.194947 0.830206 -0.766968 21 8 0 0.829558 1.964117 -0.251776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7333251 1.3628759 1.1675319 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.9288086651 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.9151194293 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r07.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 0.000082 -0.000029 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) = -386.822477921 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0061 = 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 -0.000001842 0.000000160 0.000001351 2 6 0.000001831 0.000007235 -0.000005481 3 1 0.000001264 0.000001549 0.000001694 4 1 -0.000000317 0.000001926 0.000000833 5 6 -0.000025869 -0.000013647 0.000011328 6 6 0.000007924 0.000003877 0.000002255 7 1 -0.000002531 -0.000005033 -0.000001386 8 1 0.000001165 -0.000001610 0.000000345 9 6 -0.000006619 -0.000000938 0.000002552 10 1 -0.000000301 0.000000078 -0.000000615 11 1 -0.000000107 0.000000726 -0.000000173 12 6 -0.000002759 -0.000003794 -0.000001104 13 1 0.000000276 -0.000001505 0.000000042 14 1 -0.000000536 -0.000001850 -0.000001169 15 1 0.000002071 -0.000001997 -0.000001245 16 6 0.000010297 0.000002224 -0.000002203 17 1 -0.000000418 0.000000722 0.000006317 18 1 -0.000000678 0.000001370 -0.000003318 19 1 -0.000000710 -0.000001191 0.000001701 20 8 0.000011100 0.000040981 -0.000003891 21 8 0.000006759 -0.000029281 -0.000007831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040981 RMS 0.000008219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031120 RMS 0.000005101 Search for a local minimum. Step number 8 out of a maximum of 115 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= -5.81D-08 DEPred=-6.26D-08 R= 9.29D-01 Trust test= 9.29D-01 RLast= 6.47D-03 DXMaxT set to 3.09D-01 ITU= 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00165 0.00299 0.00311 0.00337 0.00423 Eigenvalues --- 0.00765 0.03191 0.03593 0.04351 0.04738 Eigenvalues --- 0.04822 0.05447 0.05480 0.05561 0.05573 Eigenvalues --- 0.05688 0.05823 0.06954 0.08009 0.08259 Eigenvalues --- 0.09111 0.12056 0.12714 0.15791 0.15982 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16142 0.16330 0.16887 0.17909 0.22177 Eigenvalues --- 0.24992 0.26199 0.28905 0.29086 0.29818 Eigenvalues --- 0.32326 0.32715 0.33685 0.33805 0.33921 Eigenvalues --- 0.33969 0.34061 0.34078 0.34167 0.34193 Eigenvalues --- 0.34202 0.34259 0.34306 0.34892 0.35395 Eigenvalues --- 0.39262 0.53906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.92285265D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93460 0.12311 -0.06079 0.00567 -0.00258 Iteration 1 RMS(Cart)= 0.00015847 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 0.00000 0.00000 2.05919 R2 2.05844 0.00000 0.00000 0.00000 0.00000 2.05843 R3 2.05836 0.00000 0.00000 -0.00001 0.00000 2.05835 R4 2.87254 -0.00001 -0.00001 0.00000 -0.00001 2.87253 R5 2.89309 0.00000 0.00001 -0.00001 0.00000 2.89309 R6 2.86481 0.00000 0.00000 0.00002 0.00002 2.86483 R7 2.79950 0.00002 -0.00001 0.00002 0.00002 2.79951 R8 2.06789 0.00000 0.00000 0.00001 0.00001 2.06790 R9 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R10 2.88011 0.00000 0.00000 0.00000 0.00000 2.88012 R11 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R12 2.06268 0.00000 0.00000 0.00000 0.00000 2.06267 R13 2.87946 0.00000 0.00000 0.00001 0.00001 2.87947 R14 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R15 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R16 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05903 R17 2.05998 0.00000 0.00000 0.00001 0.00001 2.05999 R18 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R19 2.05896 0.00000 0.00000 -0.00001 0.00000 2.05896 R20 2.45278 -0.00003 0.00001 -0.00004 -0.00003 2.45275 A1 1.89238 0.00000 0.00000 0.00000 0.00000 1.89239 A2 1.89629 0.00000 0.00000 0.00001 0.00001 1.89630 A3 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A4 1.89410 0.00000 0.00000 0.00000 0.00000 1.89410 A5 1.91405 0.00000 0.00000 0.00000 -0.00001 1.91405 A6 1.93163 0.00000 0.00000 -0.00001 -0.00001 1.93162 A7 1.92560 -0.00001 0.00001 -0.00004 -0.00004 1.92557 A8 1.94880 0.00000 0.00000 -0.00001 -0.00001 1.94879 A9 1.78580 0.00000 -0.00001 -0.00005 -0.00006 1.78574 A10 1.98836 0.00001 0.00001 0.00003 0.00005 1.98841 A11 1.88570 0.00001 0.00000 0.00007 0.00007 1.88577 A12 1.91772 -0.00001 -0.00001 -0.00001 -0.00002 1.91770 A13 1.86381 0.00000 0.00001 0.00000 0.00001 1.86382 A14 1.87687 -0.00001 -0.00001 -0.00002 -0.00003 1.87684 A15 2.04869 0.00002 0.00001 0.00005 0.00006 2.04875 A16 1.85320 0.00000 0.00000 -0.00003 -0.00003 1.85317 A17 1.90275 -0.00001 0.00000 -0.00001 -0.00001 1.90275 A18 1.90873 0.00000 -0.00001 0.00000 -0.00001 1.90872 A19 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A20 1.91732 0.00000 0.00000 0.00000 0.00001 1.91732 A21 1.94548 -0.00001 0.00000 -0.00002 -0.00002 1.94545 A22 1.85818 0.00000 0.00000 0.00000 0.00000 1.85818 A23 1.91626 0.00000 0.00000 0.00001 0.00001 1.91627 A24 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A25 1.94073 0.00000 0.00000 0.00000 0.00000 1.94073 A26 1.93768 0.00000 0.00000 0.00001 0.00001 1.93769 A27 1.94076 0.00000 0.00000 -0.00001 -0.00001 1.94075 A28 1.87872 0.00000 0.00000 0.00000 0.00000 1.87872 A29 1.88198 0.00000 0.00000 0.00000 0.00000 1.88198 A30 1.88129 0.00000 0.00000 0.00000 0.00000 1.88129 A31 1.90076 0.00001 0.00000 0.00005 0.00005 1.90080 A32 1.94766 -0.00001 0.00000 -0.00005 -0.00004 1.94761 A33 1.92792 0.00000 0.00000 0.00001 0.00001 1.92793 A34 1.89815 0.00000 0.00000 -0.00001 -0.00001 1.89815 A35 1.89402 0.00000 0.00000 -0.00001 -0.00001 1.89401 A36 1.89439 0.00000 0.00000 0.00001 0.00001 1.89440 A37 2.00142 -0.00001 -0.00002 -0.00002 -0.00004 2.00137 D1 0.95963 0.00000 -0.00001 -0.00027 -0.00027 0.95936 D2 -3.09361 0.00000 0.00002 -0.00026 -0.00024 -3.09386 D3 -1.04350 0.00000 0.00000 -0.00030 -0.00031 -1.04381 D4 -1.12920 0.00000 0.00000 -0.00027 -0.00027 -1.12947 D5 1.10075 0.00000 0.00002 -0.00026 -0.00024 1.10050 D6 -3.13232 0.00000 0.00000 -0.00030 -0.00031 -3.13263 D7 3.06481 0.00000 -0.00001 -0.00025 -0.00026 3.06455 D8 -0.98843 0.00000 0.00002 -0.00025 -0.00023 -0.98866 D9 1.06169 0.00000 0.00000 -0.00029 -0.00029 1.06139 D10 0.95625 0.00000 0.00008 -0.00019 -0.00012 0.95613 D11 -1.02671 0.00000 0.00008 -0.00015 -0.00007 -1.02679 D12 3.09703 0.00000 0.00009 -0.00017 -0.00008 3.09695 D13 -1.25174 0.00000 0.00006 -0.00018 -0.00011 -1.25185 D14 3.04848 0.00000 0.00006 -0.00013 -0.00007 3.04841 D15 0.88903 0.00000 0.00008 -0.00015 -0.00008 0.88896 D16 2.89528 0.00000 0.00007 -0.00023 -0.00016 2.89512 D17 0.91232 0.00000 0.00007 -0.00019 -0.00012 0.91220 D18 -1.24713 0.00000 0.00008 -0.00021 -0.00013 -1.24725 D19 -1.17596 0.00000 -0.00003 -0.00026 -0.00030 -1.17626 D20 3.01159 0.00000 -0.00004 -0.00025 -0.00029 3.01130 D21 0.90249 0.00000 -0.00004 -0.00024 -0.00028 0.90221 D22 1.01985 -0.00001 -0.00001 -0.00030 -0.00032 1.01953 D23 -1.07579 -0.00001 -0.00002 -0.00029 -0.00031 -1.07610 D24 3.09830 0.00000 -0.00002 -0.00028 -0.00029 3.09801 D25 3.13833 0.00000 -0.00001 -0.00020 -0.00021 3.13812 D26 1.04269 0.00000 -0.00002 -0.00019 -0.00021 1.04248 D27 -1.06641 0.00000 -0.00002 -0.00017 -0.00019 -1.06660 D28 -2.82740 0.00000 0.00012 -0.00036 -0.00024 -2.82765 D29 1.42368 0.00001 0.00011 -0.00032 -0.00021 1.42347 D30 -0.75521 0.00000 0.00010 -0.00040 -0.00029 -0.75550 D31 0.97140 0.00000 -0.00006 0.00012 0.00006 0.97146 D32 -1.06678 0.00000 -0.00006 0.00012 0.00006 -1.06672 D33 3.09915 0.00000 -0.00006 0.00012 0.00006 3.09921 D34 3.09210 0.00000 -0.00004 0.00015 0.00011 3.09221 D35 1.05393 0.00000 -0.00005 0.00015 0.00010 1.05403 D36 -1.06333 0.00000 -0.00004 0.00015 0.00010 -1.06323 D37 -1.17184 0.00000 -0.00005 0.00011 0.00006 -1.17178 D38 3.07317 0.00000 -0.00005 0.00011 0.00006 3.07323 D39 0.95591 0.00000 -0.00005 0.00011 0.00006 0.95597 D40 1.03419 0.00000 0.00000 0.00004 0.00004 1.03424 D41 -1.05705 0.00000 0.00000 0.00004 0.00004 -1.05701 D42 3.13162 0.00000 0.00000 0.00004 0.00004 3.13167 D43 -3.12090 0.00000 0.00000 0.00003 0.00003 -3.12087 D44 1.07105 0.00000 0.00000 0.00002 0.00003 1.07107 D45 -1.02347 0.00000 0.00000 0.00003 0.00003 -1.02344 D46 -1.08865 0.00000 0.00000 0.00004 0.00004 -1.08860 D47 3.10329 0.00000 0.00000 0.00004 0.00004 3.10333 D48 1.00878 0.00000 0.00000 0.00004 0.00004 1.00883 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.883412D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.531 -DE/DX = 0.0 ! ! R6 R(5,16) 1.516 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4814 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5241 -DE/DX = 0.0 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5237 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0913 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0896 -DE/DX = 0.0 ! ! R20 R(20,21) 1.298 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4255 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6492 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8365 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5239 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6673 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6741 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.3289 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.6581 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.3187 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.9247 -DE/DX = 0.0 ! ! A11 A(6,5,20) 108.0428 -DE/DX = 0.0 ! ! A12 A(16,5,20) 109.8773 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.7887 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5368 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.3813 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.1805 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0197 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3622 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8276 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.8541 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.4675 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4659 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7939 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3036 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.1956 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0209 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.1976 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6427 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8295 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.79 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.9053 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.5926 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.4618 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.7562 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.5191 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5405 -DE/DX = 0.0 ! ! A37 A(5,20,21) 114.6726 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.9826 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -177.2511 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -59.7882 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.6982 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 63.0682 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) -179.469 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.6009 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -56.6327 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 60.8301 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 54.7891 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.8264 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.4465 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -71.7196 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 174.6649 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 50.9378 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 165.8875 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 52.272 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -71.4551 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.3776 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 172.5513 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 51.7089 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 58.4331 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -61.638 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.5196 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 179.8129 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 59.7418 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -61.1006 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -161.9982 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 81.5707 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) -43.2703 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 55.6569 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -61.1217 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 177.5684 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 177.1645 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 60.3858 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.9241 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -67.1417 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 176.0797 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 54.7698 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 59.2548 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -60.5645 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 179.4288 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -178.8143 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 61.3664 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -58.6402 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -62.375 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.8057 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 57.7991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.553663 -1.590536 -1.595266 2 6 0 1.740735 -1.438686 -0.532558 3 1 0 1.562105 -2.379609 -0.013636 4 1 0 2.785918 -1.162743 -0.398826 5 6 0 0.825529 -0.362849 0.029242 6 6 0 -0.638305 -0.705835 -0.259527 7 1 0 -0.812933 -1.708935 0.141408 8 1 0 -0.749769 -0.787574 -1.344247 9 6 0 -1.700919 0.239755 0.287792 10 1 0 -1.509823 1.253750 -0.063512 11 1 0 -1.641560 0.273414 1.377178 12 6 0 -3.101190 -0.194802 -0.127182 13 1 0 -3.324694 -1.201381 0.231675 14 1 0 -3.203342 -0.200727 -1.213675 15 1 0 -3.857906 0.478338 0.274671 16 6 0 1.115850 -0.089066 1.491773 17 1 0 0.839652 -0.966342 2.076932 18 1 0 0.554433 0.765482 1.857471 19 1 0 2.177742 0.105131 1.639442 20 8 0 1.189355 0.819128 -0.786354 21 8 0 0.826376 1.958390 -0.281364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089680 0.000000 3 H 1.767557 1.089277 0.000000 4 H 1.770008 1.089236 1.768290 0.000000 5 C 2.162503 1.520081 2.147488 2.160138 0.000000 6 C 2.715072 2.504286 2.775569 3.457379 1.530959 7 H 2.937827 2.654898 2.472782 3.679933 2.123462 8 H 2.452256 2.699148 3.106423 3.679084 2.132704 9 C 4.181887 3.916008 4.195147 4.750805 2.610157 10 H 4.452098 4.246804 4.758206 4.940168 2.841806 11 H 4.745438 4.244797 4.385929 4.981897 2.882411 12 C 5.076514 5.015557 5.150980 5.972331 3.933425 13 H 5.223746 5.128249 5.032813 6.143175 4.238923 14 H 4.970541 5.142020 5.375604 6.120514 4.219352 15 H 6.087856 5.972553 6.134127 6.876565 4.764704 16 C 3.460621 2.511945 2.777047 2.741582 1.515995 17 H 3.792686 2.800803 2.624831 3.155297 2.134816 18 H 4.297752 3.460911 3.795793 3.713280 2.165420 19 H 3.705144 2.700357 3.047230 2.476271 2.154119 20 O 2.567789 2.337981 3.311790 2.574297 1.481430 21 O 3.853591 3.526936 4.408085 3.687150 2.341928 6 7 8 9 10 6 C 0.000000 7 H 1.094282 0.000000 8 H 1.093491 1.749304 0.000000 9 C 1.524089 2.146472 2.150265 0.000000 10 H 2.153588 3.050434 2.526849 1.090007 0.000000 11 H 2.155053 2.478601 3.054037 1.091521 1.747569 12 C 2.518824 2.756966 2.713264 1.523747 2.152860 13 H 2.775524 2.564118 3.047130 2.171790 3.067337 14 H 2.782975 3.134485 2.526155 2.169264 2.511251 15 H 3.471811 3.751505 3.726117 2.170182 2.495822 16 C 2.554313 2.857913 3.465754 3.080889 3.334100 17 H 2.776916 2.651177 3.776597 3.333196 3.876899 18 H 2.840612 3.307159 3.789976 2.797658 2.861771 19 H 3.491972 3.805139 4.274300 4.109633 4.221079 20 O 2.437909 3.355742 2.579329 3.137378 2.827889 21 O 3.040372 4.039226 3.339801 3.108836 2.449858 11 12 13 14 15 11 H 0.000000 12 C 2.147754 0.000000 13 H 2.513988 1.091757 0.000000 14 H 3.062105 1.091300 1.762121 0.000000 15 H 2.483889 1.089598 1.762844 1.762032 0.000000 16 C 2.783493 4.518365 4.748002 5.097777 5.151848 17 H 2.860607 4.580790 4.560921 5.268782 5.234721 18 H 2.301130 4.269025 4.643209 4.948371 4.696429 19 H 3.831993 5.574768 5.828000 6.098351 6.199269 20 O 3.604546 4.457728 5.049305 4.529735 5.168826 21 O 3.417691 4.481716 5.242017 4.665792 4.943908 16 17 18 19 20 16 C 0.000000 17 H 1.090097 0.000000 18 H 1.085898 1.768821 0.000000 19 H 1.089556 1.769162 1.765993 0.000000 20 O 2.453585 3.392433 2.719524 2.714992 0.000000 21 O 2.723946 3.757099 2.464061 2.991697 1.297955 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.562874 -1.570748 -1.599790 2 6 0 1.743912 -1.430486 -0.534448 3 1 0 1.561913 -2.376879 -0.026764 4 1 0 2.788426 -1.156510 -0.391752 5 6 0 0.825952 -0.360344 0.033699 6 6 0 -0.636346 -0.699481 -0.267145 7 1 0 -0.813693 -1.706773 0.121911 8 1 0 -0.741622 -0.769433 -1.353307 9 6 0 -1.701683 0.240650 0.284269 10 1 0 -1.508149 1.258291 -0.054948 11 1 0 -1.648560 0.262501 1.374277 12 6 0 -3.099734 -0.188719 -0.143398 13 1 0 -3.325717 -1.199010 0.203266 14 1 0 -3.195656 -0.182847 -1.230459 15 1 0 -3.858460 0.480403 0.261369 16 6 0 1.107995 -0.102529 1.500745 17 1 0 0.828077 -0.985947 2.074791 18 1 0 0.544850 0.748285 1.872440 19 1 0 2.169104 0.089546 1.656588 20 8 0 1.194947 0.830206 -0.766968 21 8 0 0.829558 1.964117 -0.251776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7333251 1.3628759 1.1675319 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36327 -19.31284 -10.36160 -10.29197 -10.28760 Alpha occ. eigenvalues -- -10.28344 -10.28209 -10.27442 -1.29850 -0.99246 Alpha occ. eigenvalues -- -0.90194 -0.86386 -0.80426 -0.78990 -0.69807 Alpha occ. eigenvalues -- -0.66970 -0.60152 -0.59951 -0.57562 -0.55210 Alpha occ. eigenvalues -- -0.53681 -0.51271 -0.49497 -0.49023 -0.47863 Alpha occ. eigenvalues -- -0.47248 -0.45907 -0.44672 -0.42931 -0.41451 Alpha occ. eigenvalues -- -0.41088 -0.35630 -0.35069 Alpha virt. eigenvalues -- 0.02807 0.03411 0.03661 0.04224 0.05203 Alpha virt. eigenvalues -- 0.05406 0.05761 0.06067 0.06914 0.07514 Alpha virt. eigenvalues -- 0.07913 0.08286 0.09434 0.09974 0.10727 Alpha virt. eigenvalues -- 0.11168 0.11813 0.11902 0.12424 0.12568 Alpha virt. eigenvalues -- 0.13114 0.13588 0.14048 0.14548 0.14655 Alpha virt. eigenvalues -- 0.15095 0.15337 0.15915 0.16231 0.17130 Alpha virt. eigenvalues -- 0.17945 0.18146 0.18330 0.19096 0.19757 Alpha virt. eigenvalues -- 0.20434 0.20922 0.21129 0.21525 0.22415 Alpha virt. eigenvalues -- 0.22939 0.23403 0.23830 0.24421 0.25094 Alpha virt. eigenvalues -- 0.25126 0.25724 0.26578 0.27006 0.27583 Alpha virt. eigenvalues -- 0.27866 0.28709 0.28932 0.29316 0.29680 Alpha virt. eigenvalues -- 0.30654 0.31297 0.31450 0.31921 0.32530 Alpha virt. eigenvalues -- 0.32937 0.33708 0.34322 0.34677 0.34835 Alpha virt. eigenvalues -- 0.35155 0.35837 0.36087 0.36370 0.36766 Alpha virt. eigenvalues -- 0.37229 0.37857 0.38218 0.38456 0.38927 Alpha virt. eigenvalues -- 0.39087 0.39775 0.40275 0.40913 0.41114 Alpha virt. eigenvalues -- 0.41468 0.41842 0.42348 0.42829 0.43127 Alpha virt. eigenvalues -- 0.43516 0.44038 0.44741 0.44905 0.45271 Alpha virt. eigenvalues -- 0.45894 0.46073 0.47081 0.47657 0.48134 Alpha virt. eigenvalues -- 0.48416 0.48668 0.49150 0.49624 0.49975 Alpha virt. eigenvalues -- 0.50500 0.51499 0.52035 0.52819 0.53323 Alpha virt. eigenvalues -- 0.53621 0.53854 0.54454 0.55312 0.56117 Alpha virt. eigenvalues -- 0.56249 0.56641 0.57199 0.58201 0.59009 Alpha virt. eigenvalues -- 0.59178 0.59627 0.60937 0.61160 0.61685 Alpha virt. eigenvalues -- 0.61880 0.62705 0.63147 0.63734 0.64126 Alpha virt. eigenvalues -- 0.65131 0.65605 0.66974 0.67610 0.68061 Alpha virt. eigenvalues -- 0.68914 0.69289 0.71123 0.71921 0.72560 Alpha virt. eigenvalues -- 0.72761 0.73622 0.73977 0.74705 0.75056 Alpha virt. eigenvalues -- 0.75857 0.76497 0.77514 0.78116 0.78838 Alpha virt. eigenvalues -- 0.78867 0.79469 0.80788 0.81523 0.81686 Alpha virt. eigenvalues -- 0.81832 0.83158 0.83358 0.84306 0.84569 Alpha virt. eigenvalues -- 0.85039 0.85860 0.86215 0.86496 0.87797 Alpha virt. eigenvalues -- 0.88234 0.88604 0.89450 0.89917 0.90602 Alpha virt. eigenvalues -- 0.90906 0.91372 0.92122 0.92450 0.93026 Alpha virt. eigenvalues -- 0.93314 0.94028 0.95296 0.95786 0.96226 Alpha virt. eigenvalues -- 0.96575 0.96965 0.97578 0.98321 0.98937 Alpha virt. eigenvalues -- 0.99567 1.00472 1.00723 1.01447 1.02719 Alpha virt. eigenvalues -- 1.03090 1.04084 1.05530 1.05574 1.06521 Alpha virt. eigenvalues -- 1.07109 1.07929 1.08124 1.08898 1.09344 Alpha virt. eigenvalues -- 1.09944 1.10668 1.11057 1.11872 1.12078 Alpha virt. eigenvalues -- 1.12994 1.13675 1.13975 1.14423 1.15068 Alpha virt. eigenvalues -- 1.15871 1.16513 1.18098 1.18779 1.19054 Alpha virt. eigenvalues -- 1.19443 1.20348 1.21375 1.22785 1.23440 Alpha virt. eigenvalues -- 1.23857 1.24652 1.25242 1.26228 1.26568 Alpha virt. eigenvalues -- 1.27446 1.28494 1.28761 1.29303 1.29862 Alpha virt. eigenvalues -- 1.30378 1.31041 1.33161 1.33694 1.34618 Alpha virt. eigenvalues -- 1.35497 1.36209 1.36437 1.37553 1.38418 Alpha virt. eigenvalues -- 1.39741 1.40353 1.40891 1.41280 1.41941 Alpha virt. eigenvalues -- 1.43296 1.43993 1.44200 1.45510 1.46210 Alpha virt. eigenvalues -- 1.47311 1.48526 1.49160 1.49984 1.51125 Alpha virt. eigenvalues -- 1.51337 1.52104 1.52998 1.54458 1.55333 Alpha virt. eigenvalues -- 1.55366 1.56015 1.56620 1.57627 1.58318 Alpha virt. eigenvalues -- 1.58817 1.59254 1.60095 1.60597 1.60888 Alpha virt. eigenvalues -- 1.61527 1.62000 1.62379 1.63212 1.64015 Alpha virt. eigenvalues -- 1.64188 1.64831 1.65228 1.66157 1.66790 Alpha virt. eigenvalues -- 1.67165 1.68102 1.69030 1.69433 1.70185 Alpha virt. eigenvalues -- 1.70290 1.70888 1.72258 1.73294 1.74542 Alpha virt. eigenvalues -- 1.75088 1.76154 1.77001 1.77300 1.78114 Alpha virt. eigenvalues -- 1.78642 1.79808 1.80318 1.81167 1.81550 Alpha virt. eigenvalues -- 1.82384 1.83669 1.84139 1.85001 1.85742 Alpha virt. eigenvalues -- 1.86887 1.88315 1.88922 1.89649 1.91085 Alpha virt. eigenvalues -- 1.91705 1.92921 1.93457 1.94384 1.95289 Alpha virt. eigenvalues -- 1.96608 1.97765 1.98100 1.98781 1.99341 Alpha virt. eigenvalues -- 2.00745 2.02534 2.03134 2.03643 2.04848 Alpha virt. eigenvalues -- 2.05906 2.06005 2.08553 2.08663 2.09948 Alpha virt. eigenvalues -- 2.11325 2.11605 2.12852 2.13734 2.13960 Alpha virt. eigenvalues -- 2.15156 2.16511 2.17623 2.17846 2.19539 Alpha virt. eigenvalues -- 2.20872 2.21224 2.22752 2.24164 2.24799 Alpha virt. eigenvalues -- 2.25320 2.26604 2.27149 2.28957 2.31150 Alpha virt. eigenvalues -- 2.31493 2.32252 2.32961 2.34059 2.35557 Alpha virt. eigenvalues -- 2.36157 2.37443 2.38380 2.40235 2.40905 Alpha virt. eigenvalues -- 2.42115 2.43599 2.44646 2.47327 2.47986 Alpha virt. eigenvalues -- 2.50498 2.52497 2.54107 2.57438 2.57695 Alpha virt. eigenvalues -- 2.59696 2.60650 2.61569 2.65059 2.65929 Alpha virt. eigenvalues -- 2.69808 2.71859 2.72198 2.73378 2.76363 Alpha virt. eigenvalues -- 2.79338 2.81860 2.87310 2.90592 2.93309 Alpha virt. eigenvalues -- 2.95906 2.96674 3.00333 3.05809 3.08363 Alpha virt. eigenvalues -- 3.10651 3.13426 3.14274 3.16773 3.21288 Alpha virt. eigenvalues -- 3.23318 3.24368 3.25067 3.26707 3.28451 Alpha virt. eigenvalues -- 3.29912 3.32095 3.33484 3.33563 3.35030 Alpha virt. eigenvalues -- 3.36772 3.36834 3.38493 3.39706 3.41249 Alpha virt. eigenvalues -- 3.42839 3.44596 3.45782 3.47148 3.47407 Alpha virt. eigenvalues -- 3.47631 3.49690 3.50802 3.51528 3.52238 Alpha virt. eigenvalues -- 3.53586 3.54102 3.55148 3.55989 3.56720 Alpha virt. eigenvalues -- 3.58114 3.59515 3.60272 3.62260 3.63021 Alpha virt. eigenvalues -- 3.63629 3.64662 3.64768 3.65687 3.66497 Alpha virt. eigenvalues -- 3.67657 3.68681 3.69838 3.70083 3.71793 Alpha virt. eigenvalues -- 3.73355 3.74082 3.74643 3.74986 3.75858 Alpha virt. eigenvalues -- 3.77305 3.78857 3.79246 3.80836 3.81377 Alpha virt. eigenvalues -- 3.81650 3.85044 3.85496 3.85798 3.89153 Alpha virt. eigenvalues -- 3.89860 3.90519 3.92675 3.93147 3.95124 Alpha virt. eigenvalues -- 3.95465 3.96648 3.98519 3.99885 4.00296 Alpha virt. eigenvalues -- 4.02429 4.03217 4.04437 4.04626 4.06885 Alpha virt. eigenvalues -- 4.07808 4.08548 4.09508 4.11951 4.13225 Alpha virt. eigenvalues -- 4.13322 4.14405 4.14952 4.16345 4.18983 Alpha virt. eigenvalues -- 4.19235 4.20835 4.23741 4.25064 4.26390 Alpha virt. eigenvalues -- 4.27109 4.29635 4.31445 4.32549 4.33243 Alpha virt. eigenvalues -- 4.36398 4.39017 4.40920 4.42000 4.43477 Alpha virt. eigenvalues -- 4.44247 4.45675 4.46218 4.47981 4.49546 Alpha virt. eigenvalues -- 4.51348 4.52311 4.54217 4.54680 4.56189 Alpha virt. eigenvalues -- 4.56889 4.59378 4.59880 4.60746 4.61757 Alpha virt. eigenvalues -- 4.62834 4.64302 4.65495 4.66343 4.68068 Alpha virt. eigenvalues -- 4.70358 4.72965 4.73256 4.74176 4.75581 Alpha virt. eigenvalues -- 4.76793 4.78871 4.80953 4.82622 4.83639 Alpha virt. eigenvalues -- 4.84407 4.86010 4.88232 4.89561 4.90533 Alpha virt. eigenvalues -- 4.93329 4.94096 4.95741 4.98736 4.99554 Alpha virt. eigenvalues -- 5.00670 5.02502 5.04344 5.04665 5.07361 Alpha virt. eigenvalues -- 5.08429 5.09462 5.10185 5.11602 5.14342 Alpha virt. eigenvalues -- 5.15284 5.16280 5.18503 5.19802 5.20621 Alpha virt. eigenvalues -- 5.22072 5.22389 5.25246 5.25658 5.26437 Alpha virt. eigenvalues -- 5.27945 5.30431 5.31101 5.32131 5.34140 Alpha virt. eigenvalues -- 5.37277 5.38417 5.40278 5.42617 5.44001 Alpha virt. eigenvalues -- 5.45065 5.47705 5.49736 5.50433 5.52703 Alpha virt. eigenvalues -- 5.55316 5.55852 5.57369 5.59296 5.62394 Alpha virt. eigenvalues -- 5.65391 5.66990 5.72134 5.74569 5.77711 Alpha virt. eigenvalues -- 5.80048 5.84789 5.85896 5.87681 5.89192 Alpha virt. eigenvalues -- 5.89498 5.92733 5.93006 5.96197 5.97805 Alpha virt. eigenvalues -- 5.99770 6.01127 6.03146 6.04336 6.07076 Alpha virt. eigenvalues -- 6.08896 6.10662 6.14968 6.28369 6.30315 Alpha virt. eigenvalues -- 6.33723 6.35119 6.37543 6.42993 6.49381 Alpha virt. eigenvalues -- 6.52516 6.53929 6.57640 6.57822 6.60264 Alpha virt. eigenvalues -- 6.64182 6.65617 6.67578 6.67833 6.73032 Alpha virt. eigenvalues -- 6.75877 6.78942 6.84152 6.89046 6.96095 Alpha virt. eigenvalues -- 7.03675 7.07419 7.19152 7.22592 7.28199 Alpha virt. eigenvalues -- 7.32052 7.45423 7.51893 7.84796 7.99614 Alpha virt. eigenvalues -- 8.42489 13.92804 15.83796 17.32255 17.59827 Alpha virt. eigenvalues -- 17.67959 18.00854 18.32413 19.58419 Beta occ. eigenvalues -- -19.35409 -19.29622 -10.36192 -10.29168 -10.28757 Beta occ. eigenvalues -- -10.28334 -10.28204 -10.27439 -1.26973 -0.97231 Beta occ. eigenvalues -- -0.89222 -0.85184 -0.80309 -0.78900 -0.69653 Beta occ. eigenvalues -- -0.65992 -0.59379 -0.57101 -0.56559 -0.55059 Beta occ. eigenvalues -- -0.51240 -0.49994 -0.49205 -0.48791 -0.47645 Beta occ. eigenvalues -- -0.46071 -0.45451 -0.44524 -0.42060 -0.41278 Beta occ. eigenvalues -- -0.40641 -0.33666 Beta virt. eigenvalues -- -0.02213 0.02809 0.03413 0.03671 0.04236 Beta virt. eigenvalues -- 0.05211 0.05408 0.05769 0.06113 0.06921 Beta virt. eigenvalues -- 0.07516 0.07917 0.08290 0.09451 0.10000 Beta virt. eigenvalues -- 0.10740 0.11196 0.11822 0.11932 0.12428 Beta virt. eigenvalues -- 0.12602 0.13199 0.13624 0.14059 0.14577 Beta virt. eigenvalues -- 0.14680 0.15145 0.15350 0.15947 0.16257 Beta virt. eigenvalues -- 0.17194 0.18046 0.18283 0.18359 0.19281 Beta virt. eigenvalues -- 0.19795 0.20577 0.20966 0.21157 0.21540 Beta virt. eigenvalues -- 0.22577 0.23124 0.23527 0.23901 0.24535 Beta virt. eigenvalues -- 0.25118 0.25317 0.25816 0.26605 0.27211 Beta virt. eigenvalues -- 0.27624 0.28117 0.28810 0.29126 0.29415 Beta virt. eigenvalues -- 0.29723 0.30734 0.31363 0.31533 0.32055 Beta virt. eigenvalues -- 0.32652 0.32956 0.33768 0.34361 0.34686 Beta virt. eigenvalues -- 0.34841 0.35322 0.35869 0.36111 0.36389 Beta virt. eigenvalues -- 0.36773 0.37232 0.37889 0.38243 0.38499 Beta virt. eigenvalues -- 0.38965 0.39090 0.39802 0.40319 0.40952 Beta virt. eigenvalues -- 0.41114 0.41559 0.41857 0.42370 0.42831 Beta virt. eigenvalues -- 0.43152 0.43528 0.44114 0.44763 0.44965 Beta virt. eigenvalues -- 0.45292 0.45889 0.46097 0.47154 0.47676 Beta virt. eigenvalues -- 0.48160 0.48449 0.48685 0.49171 0.49618 Beta virt. eigenvalues -- 0.49995 0.50518 0.51545 0.52069 0.52854 Beta virt. eigenvalues -- 0.53327 0.53669 0.53867 0.54508 0.55350 Beta virt. eigenvalues -- 0.56123 0.56274 0.56657 0.57235 0.58249 Beta virt. eigenvalues -- 0.59113 0.59203 0.59660 0.60989 0.61195 Beta virt. eigenvalues -- 0.61733 0.61881 0.62787 0.63172 0.63766 Beta virt. eigenvalues -- 0.64192 0.65246 0.65654 0.66985 0.67659 Beta virt. eigenvalues -- 0.68135 0.68975 0.69355 0.71163 0.71947 Beta virt. eigenvalues -- 0.72589 0.72824 0.73681 0.74004 0.74722 Beta virt. eigenvalues -- 0.75174 0.75908 0.76587 0.77544 0.78194 Beta virt. eigenvalues -- 0.78880 0.78921 0.79564 0.80921 0.81553 Beta virt. eigenvalues -- 0.81719 0.81854 0.83268 0.83503 0.84486 Beta virt. eigenvalues -- 0.84603 0.85103 0.85885 0.86315 0.86641 Beta virt. eigenvalues -- 0.87841 0.88270 0.88731 0.89499 0.90011 Beta virt. eigenvalues -- 0.90657 0.90944 0.91492 0.92137 0.92632 Beta virt. eigenvalues -- 0.93132 0.93397 0.94106 0.95381 0.95857 Beta virt. eigenvalues -- 0.96286 0.96675 0.97046 0.97660 0.98372 Beta virt. eigenvalues -- 0.98997 0.99729 1.00515 1.00815 1.01530 Beta virt. eigenvalues -- 1.02821 1.03176 1.04110 1.05595 1.05634 Beta virt. eigenvalues -- 1.06568 1.07216 1.07978 1.08202 1.08913 Beta virt. eigenvalues -- 1.09370 1.10021 1.10683 1.11125 1.11897 Beta virt. eigenvalues -- 1.12254 1.13079 1.13717 1.14011 1.14466 Beta virt. eigenvalues -- 1.15093 1.15920 1.16672 1.18182 1.18817 Beta virt. eigenvalues -- 1.19149 1.19471 1.20388 1.21534 1.22803 Beta virt. eigenvalues -- 1.23486 1.23890 1.24672 1.25289 1.26283 Beta virt. eigenvalues -- 1.26628 1.27492 1.28533 1.28808 1.29354 Beta virt. eigenvalues -- 1.29941 1.30415 1.31121 1.33247 1.33708 Beta virt. eigenvalues -- 1.34694 1.35560 1.36339 1.36476 1.37655 Beta virt. eigenvalues -- 1.38519 1.39809 1.40490 1.40967 1.41351 Beta virt. eigenvalues -- 1.42054 1.43359 1.44073 1.44437 1.45611 Beta virt. eigenvalues -- 1.46288 1.47376 1.48655 1.49294 1.50038 Beta virt. eigenvalues -- 1.51181 1.51420 1.52149 1.53051 1.54510 Beta virt. eigenvalues -- 1.55385 1.55460 1.56052 1.56709 1.57637 Beta virt. eigenvalues -- 1.58443 1.58851 1.59287 1.60170 1.60662 Beta virt. eigenvalues -- 1.60931 1.61582 1.62014 1.62498 1.63271 Beta virt. eigenvalues -- 1.64044 1.64229 1.64914 1.65313 1.66289 Beta virt. eigenvalues -- 1.66861 1.67200 1.68155 1.69072 1.69508 Beta virt. eigenvalues -- 1.70259 1.70354 1.70962 1.72359 1.73371 Beta virt. eigenvalues -- 1.74693 1.75145 1.76283 1.77113 1.77333 Beta virt. eigenvalues -- 1.78159 1.78766 1.79879 1.80380 1.81285 Beta virt. eigenvalues -- 1.81626 1.82446 1.83686 1.84264 1.85043 Beta virt. eigenvalues -- 1.85807 1.87082 1.88392 1.89021 1.89738 Beta virt. eigenvalues -- 1.91175 1.91758 1.93028 1.93541 1.94433 Beta virt. eigenvalues -- 1.95358 1.96775 1.97909 1.98156 1.98940 Beta virt. eigenvalues -- 1.99480 2.00887 2.02693 2.03394 2.03834 Beta virt. eigenvalues -- 2.05104 2.06029 2.06173 2.08611 2.08890 Beta virt. eigenvalues -- 2.10234 2.11548 2.11704 2.13016 2.13834 Beta virt. eigenvalues -- 2.14090 2.15336 2.16955 2.17770 2.18135 Beta virt. eigenvalues -- 2.20102 2.21245 2.21505 2.23096 2.24273 Beta virt. eigenvalues -- 2.25121 2.25383 2.27322 2.27427 2.29341 Beta virt. eigenvalues -- 2.31344 2.31724 2.32640 2.33265 2.34252 Beta virt. eigenvalues -- 2.35950 2.36458 2.37728 2.38896 2.40552 Beta virt. eigenvalues -- 2.41101 2.42525 2.43749 2.44890 2.47773 Beta virt. eigenvalues -- 2.48377 2.50842 2.52762 2.54481 2.57587 Beta virt. eigenvalues -- 2.57976 2.60097 2.61102 2.61949 2.65694 Beta virt. eigenvalues -- 2.66338 2.70118 2.72113 2.72415 2.73891 Beta virt. eigenvalues -- 2.76782 2.79588 2.82275 2.87511 2.90865 Beta virt. eigenvalues -- 2.93880 2.96309 2.97053 3.00770 3.06102 Beta virt. eigenvalues -- 3.08682 3.10931 3.13641 3.14433 3.17187 Beta virt. eigenvalues -- 3.21359 3.23430 3.24664 3.25211 3.26858 Beta virt. eigenvalues -- 3.28691 3.30216 3.32314 3.33614 3.33752 Beta virt. eigenvalues -- 3.35143 3.36988 3.37215 3.38590 3.40109 Beta virt. eigenvalues -- 3.41395 3.42967 3.44622 3.45907 3.47235 Beta virt. eigenvalues -- 3.47482 3.47750 3.49871 3.50844 3.51651 Beta virt. eigenvalues -- 3.52391 3.53655 3.54152 3.55225 3.56046 Beta virt. eigenvalues -- 3.56830 3.58167 3.59571 3.60336 3.62319 Beta virt. eigenvalues -- 3.63133 3.63692 3.64726 3.64826 3.65775 Beta virt. eigenvalues -- 3.66564 3.67700 3.68710 3.69911 3.70278 Beta virt. eigenvalues -- 3.71853 3.73420 3.74128 3.74683 3.75025 Beta virt. eigenvalues -- 3.75880 3.77385 3.78881 3.79313 3.80873 Beta virt. eigenvalues -- 3.81444 3.81700 3.85112 3.85520 3.85850 Beta virt. eigenvalues -- 3.89234 3.89930 3.90640 3.92762 3.93212 Beta virt. eigenvalues -- 3.95175 3.95508 3.96677 3.98581 3.99974 Beta virt. eigenvalues -- 4.00324 4.02469 4.03316 4.04453 4.04660 Beta virt. eigenvalues -- 4.06923 4.07844 4.08621 4.09619 4.12010 Beta virt. eigenvalues -- 4.13358 4.13391 4.14481 4.15057 4.16406 Beta virt. eigenvalues -- 4.19055 4.19285 4.20891 4.23883 4.25244 Beta virt. eigenvalues -- 4.26421 4.27232 4.29731 4.31543 4.32580 Beta virt. eigenvalues -- 4.33648 4.36564 4.39073 4.41201 4.42194 Beta virt. eigenvalues -- 4.43525 4.44471 4.45760 4.46335 4.48175 Beta virt. eigenvalues -- 4.49706 4.51557 4.52470 4.54364 4.54728 Beta virt. eigenvalues -- 4.56261 4.56989 4.59666 4.59947 4.60874 Beta virt. eigenvalues -- 4.61918 4.62979 4.64505 4.66335 4.66615 Beta virt. eigenvalues -- 4.68645 4.70702 4.73213 4.73852 4.74780 Beta virt. eigenvalues -- 4.75654 4.77390 4.79144 4.81057 4.82888 Beta virt. eigenvalues -- 4.83862 4.84650 4.86206 4.88279 4.89727 Beta virt. eigenvalues -- 4.90636 4.93398 4.94270 4.96026 4.98954 Beta virt. eigenvalues -- 4.99674 5.00891 5.02613 5.04419 5.04893 Beta virt. eigenvalues -- 5.07466 5.08584 5.09547 5.10281 5.11646 Beta virt. eigenvalues -- 5.14378 5.15310 5.16506 5.18672 5.19976 Beta virt. eigenvalues -- 5.20661 5.22113 5.22434 5.25458 5.25762 Beta virt. eigenvalues -- 5.26511 5.28014 5.30517 5.31152 5.32161 Beta virt. eigenvalues -- 5.34185 5.37329 5.38458 5.40344 5.42692 Beta virt. eigenvalues -- 5.44094 5.45107 5.47748 5.49783 5.50464 Beta virt. eigenvalues -- 5.52740 5.55360 5.56081 5.57394 5.59315 Beta virt. eigenvalues -- 5.62458 5.65452 5.67029 5.72182 5.74697 Beta virt. eigenvalues -- 5.77842 5.80754 5.84886 5.86346 5.87718 Beta virt. eigenvalues -- 5.89293 5.89562 5.92916 5.93142 5.96918 Beta virt. eigenvalues -- 5.98081 6.00119 6.01223 6.03431 6.05441 Beta virt. eigenvalues -- 6.07381 6.09218 6.11808 6.15246 6.29788 Beta virt. eigenvalues -- 6.32253 6.35883 6.36758 6.37925 6.45943 Beta virt. eigenvalues -- 6.49480 6.54752 6.55625 6.57829 6.58499 Beta virt. eigenvalues -- 6.60395 6.64454 6.66917 6.69384 6.69497 Beta virt. eigenvalues -- 6.74282 6.76515 6.80314 6.89312 6.94175 Beta virt. eigenvalues -- 6.97678 7.07399 7.10407 7.21822 7.25823 Beta virt. eigenvalues -- 7.29513 7.34990 7.47076 7.54948 7.85838 Beta virt. eigenvalues -- 8.00935 8.43516 13.95515 15.85224 17.32255 Beta virt. eigenvalues -- 17.59835 17.67989 18.00877 18.32437 19.58442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421051 0.493233 -0.000366 -0.000035 -0.099556 -0.045008 2 C 0.493233 7.289437 0.437245 0.451346 -0.849611 -0.024061 3 H -0.000366 0.437245 0.375376 -0.001052 -0.060430 0.009006 4 H -0.000035 0.451346 -0.001052 0.402343 -0.071854 0.004880 5 C -0.099556 -0.849611 -0.060430 -0.071854 7.093465 -0.656350 6 C -0.045008 -0.024061 0.009006 0.004880 -0.656350 6.596707 7 H 0.004543 -0.008830 -0.016408 0.000460 0.024139 0.159333 8 H -0.047623 -0.172760 -0.004345 -0.010598 -0.171534 0.511287 9 C 0.006049 -0.009727 0.001227 0.001194 -0.004571 0.039433 10 H 0.002092 0.011015 -0.000163 -0.000026 0.028010 -0.038742 11 H 0.000263 -0.007099 0.000391 -0.000691 0.077357 -0.050922 12 C -0.001249 -0.006237 0.001379 -0.000035 -0.073541 0.051974 13 H -0.000101 0.000082 0.000235 -0.000049 -0.005216 -0.009384 14 H 0.000084 -0.000210 0.000110 0.000092 0.011811 -0.010287 15 H -0.000122 0.000141 0.000126 0.000003 -0.008324 0.003653 16 C 0.006338 -0.148163 -0.008508 -0.039963 -0.584511 -0.086671 17 H -0.003697 -0.029887 -0.003311 0.000617 0.098907 -0.006889 18 H 0.003284 0.037863 0.000384 -0.001720 -0.081145 -0.064438 19 H -0.005373 -0.047531 0.001879 -0.016493 -0.158739 0.041432 20 O 0.040774 0.019615 -0.006650 0.020797 -0.505931 0.250395 21 O -0.004104 0.025022 0.000027 -0.001398 -0.102293 0.057379 7 8 9 10 11 12 1 H 0.004543 -0.047623 0.006049 0.002092 0.000263 -0.001249 2 C -0.008830 -0.172760 -0.009727 0.011015 -0.007099 -0.006237 3 H -0.016408 -0.004345 0.001227 -0.000163 0.000391 0.001379 4 H 0.000460 -0.010598 0.001194 -0.000026 -0.000691 -0.000035 5 C 0.024139 -0.171534 -0.004571 0.028010 0.077357 -0.073541 6 C 0.159333 0.511287 0.039433 -0.038742 -0.050922 0.051974 7 H 0.622905 -0.055666 -0.022038 0.026099 -0.021261 -0.051086 8 H -0.055666 0.651565 -0.096597 -0.033245 0.012900 0.008600 9 C -0.022038 -0.096597 5.760474 0.433827 0.398396 -0.109846 10 H 0.026099 -0.033245 0.433827 0.373057 -0.018893 -0.049301 11 H -0.021261 0.012900 0.398396 -0.018893 0.472520 -0.043083 12 C -0.051086 0.008600 -0.109846 -0.049301 -0.043083 6.159540 13 H -0.004163 -0.005678 0.007102 -0.003151 -0.004776 0.398334 14 H -0.004831 -0.006019 0.003502 -0.001838 0.002222 0.391287 15 H -0.006279 0.003638 -0.038852 -0.005283 -0.003760 0.440771 16 C 0.046964 0.040887 -0.024824 0.006175 -0.024857 -0.009588 17 H -0.016989 0.008658 -0.001246 -0.004047 0.005547 0.001693 18 H 0.007165 -0.006355 -0.005334 0.005514 -0.009144 -0.004735 19 H 0.001588 0.009237 0.002147 -0.000239 0.001205 -0.000246 20 O -0.002456 0.014894 0.007437 -0.005724 -0.000635 0.002622 21 O -0.007009 -0.009190 0.004696 -0.013322 -0.023004 0.004085 13 14 15 16 17 18 1 H -0.000101 0.000084 -0.000122 0.006338 -0.003697 0.003284 2 C 0.000082 -0.000210 0.000141 -0.148163 -0.029887 0.037863 3 H 0.000235 0.000110 0.000126 -0.008508 -0.003311 0.000384 4 H -0.000049 0.000092 0.000003 -0.039963 0.000617 -0.001720 5 C -0.005216 0.011811 -0.008324 -0.584511 0.098907 -0.081145 6 C -0.009384 -0.010287 0.003653 -0.086671 -0.006889 -0.064438 7 H -0.004163 -0.004831 -0.006279 0.046964 -0.016989 0.007165 8 H -0.005678 -0.006019 0.003638 0.040887 0.008658 -0.006355 9 C 0.007102 0.003502 -0.038852 -0.024824 -0.001246 -0.005334 10 H -0.003151 -0.001838 -0.005283 0.006175 -0.004047 0.005514 11 H -0.004776 0.002222 -0.003760 -0.024857 0.005547 -0.009144 12 C 0.398334 0.391287 0.440771 -0.009588 0.001693 -0.004735 13 H 0.360871 0.011971 -0.007240 0.002923 0.000086 0.000046 14 H 0.011971 0.346795 -0.006479 -0.001464 0.000127 -0.000186 15 H -0.007240 -0.006479 0.365647 -0.000502 -0.000081 -0.000405 16 C 0.002923 -0.001464 -0.000502 6.781897 0.316818 0.410521 17 H 0.000086 0.000127 -0.000081 0.316818 0.377200 -0.021159 18 H 0.000046 -0.000186 -0.000405 0.410521 -0.021159 0.401987 19 H 0.000085 -0.000192 0.000036 0.535922 -0.004049 -0.021499 20 O -0.000108 -0.001542 0.001071 0.086874 -0.012157 0.000680 21 O 0.000925 0.000277 0.000230 -0.019944 -0.003675 0.002139 19 20 21 1 H -0.005373 0.040774 -0.004104 2 C -0.047531 0.019615 0.025022 3 H 0.001879 -0.006650 0.000027 4 H -0.016493 0.020797 -0.001398 5 C -0.158739 -0.505931 -0.102293 6 C 0.041432 0.250395 0.057379 7 H 0.001588 -0.002456 -0.007009 8 H 0.009237 0.014894 -0.009190 9 C 0.002147 0.007437 0.004696 10 H -0.000239 -0.005724 -0.013322 11 H 0.001205 -0.000635 -0.023004 12 C -0.000246 0.002622 0.004085 13 H 0.000085 -0.000108 0.000925 14 H -0.000192 -0.001542 0.000277 15 H 0.000036 0.001071 0.000230 16 C 0.535922 0.086874 -0.019944 17 H -0.004049 -0.012157 -0.003675 18 H -0.021499 0.000680 0.002139 19 H 0.473608 -0.000968 0.002233 20 O -0.000968 8.732779 -0.313296 21 O 0.002233 -0.313296 8.814770 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001795 -0.001851 0.002198 -0.002385 0.001047 0.003120 2 C -0.001851 0.056862 -0.005721 0.017193 -0.041760 -0.000939 3 H 0.002198 -0.005721 -0.001491 -0.000830 0.009409 -0.008718 4 H -0.002385 0.017193 -0.000830 0.008030 -0.022417 0.000588 5 C 0.001047 -0.041760 0.009409 -0.022417 -0.075520 0.111971 6 C 0.003120 -0.000939 -0.008718 0.000588 0.111971 -0.106201 7 H -0.000397 0.003253 0.002459 0.000196 -0.037565 0.056199 8 H 0.001267 -0.015932 -0.000257 -0.002216 0.007348 -0.029089 9 C -0.000139 -0.006378 0.000546 -0.001076 0.009230 -0.020967 10 H -0.000099 -0.000887 0.000172 -0.000216 -0.007878 0.001076 11 H -0.000101 -0.002703 0.000062 -0.000341 0.001958 -0.012357 12 C 0.000142 0.001158 -0.000198 0.000225 0.007578 0.002129 13 H 0.000063 0.000071 -0.000037 -0.000014 0.001037 -0.000843 14 H 0.000025 0.000204 0.000015 0.000018 -0.000603 0.000997 15 H 0.000006 -0.000010 -0.000044 0.000027 0.001852 -0.000373 16 C -0.000301 -0.001895 0.002705 0.000619 0.010031 0.035686 17 H 0.000005 -0.002753 -0.000426 -0.000999 -0.001050 -0.005047 18 H 0.000016 0.004149 0.000325 0.001239 -0.002220 0.011261 19 H 0.000205 -0.002499 -0.000528 -0.000516 0.001671 -0.002286 20 O -0.001946 0.008615 0.000602 0.006408 -0.020267 -0.036393 21 O 0.000110 0.000767 0.000121 -0.000862 0.040788 -0.000310 7 8 9 10 11 12 1 H -0.000397 0.001267 -0.000139 -0.000099 -0.000101 0.000142 2 C 0.003253 -0.015932 -0.006378 -0.000887 -0.002703 0.001158 3 H 0.002459 -0.000257 0.000546 0.000172 0.000062 -0.000198 4 H 0.000196 -0.002216 -0.001076 -0.000216 -0.000341 0.000225 5 C -0.037565 0.007348 0.009230 -0.007878 0.001958 0.007578 6 C 0.056199 -0.029089 -0.020967 0.001076 -0.012357 0.002129 7 H -0.031944 0.006054 0.006850 -0.002597 0.002251 0.003248 8 H 0.006054 0.020883 0.010381 0.005131 0.005217 -0.008352 9 C 0.006850 0.010381 0.012708 0.005592 0.002745 -0.011163 10 H -0.002597 0.005131 0.005592 0.002216 0.003847 -0.002533 11 H 0.002251 0.005217 0.002745 0.003847 0.014275 -0.010330 12 C 0.003248 -0.008352 -0.011163 -0.002533 -0.010330 0.014487 13 H 0.000502 -0.002034 -0.003330 -0.000977 -0.002055 0.003807 14 H -0.000016 -0.001179 -0.000614 -0.000808 -0.000940 0.001429 15 H 0.000872 -0.000305 -0.000045 0.001070 -0.000018 -0.001170 16 C -0.011251 -0.000420 -0.002222 -0.003150 0.000849 0.001951 17 H 0.002209 0.000574 0.000727 0.000498 0.000612 -0.000572 18 H -0.001771 -0.002133 -0.001334 -0.002339 -0.002856 0.001620 19 H 0.000166 0.000124 0.000558 0.000157 0.000096 0.000038 20 O 0.002329 0.020501 0.006877 0.007175 0.003384 -0.003980 21 O 0.001507 -0.011689 -0.008732 -0.007140 -0.004276 0.003166 13 14 15 16 17 18 1 H 0.000063 0.000025 0.000006 -0.000301 0.000005 0.000016 2 C 0.000071 0.000204 -0.000010 -0.001895 -0.002753 0.004149 3 H -0.000037 0.000015 -0.000044 0.002705 -0.000426 0.000325 4 H -0.000014 0.000018 0.000027 0.000619 -0.000999 0.001239 5 C 0.001037 -0.000603 0.001852 0.010031 -0.001050 -0.002220 6 C -0.000843 0.000997 -0.000373 0.035686 -0.005047 0.011261 7 H 0.000502 -0.000016 0.000872 -0.011251 0.002209 -0.001771 8 H -0.002034 -0.001179 -0.000305 -0.000420 0.000574 -0.002133 9 C -0.003330 -0.000614 -0.000045 -0.002222 0.000727 -0.001334 10 H -0.000977 -0.000808 0.001070 -0.003150 0.000498 -0.002339 11 H -0.002055 -0.000940 -0.000018 0.000849 0.000612 -0.002856 12 C 0.003807 0.001429 -0.001170 0.001951 -0.000572 0.001620 13 H 0.002755 0.000994 -0.000909 0.000289 -0.000061 0.000269 14 H 0.000994 -0.000024 0.000077 0.000120 -0.000028 0.000107 15 H -0.000909 0.000077 -0.001023 0.000221 -0.000037 0.000124 16 C 0.000289 0.000120 0.000221 -0.026267 0.007434 -0.006266 17 H -0.000061 -0.000028 -0.000037 0.007434 -0.002569 0.000499 18 H 0.000269 0.000107 0.000124 -0.006266 0.000499 0.001417 19 H 0.000000 0.000005 0.000001 0.002118 0.000178 0.000193 20 O -0.000449 -0.000426 -0.000315 -0.008395 0.000194 0.001673 21 O 0.000252 0.000660 0.000048 -0.006198 0.001037 -0.007283 19 20 21 1 H 0.000205 -0.001946 0.000110 2 C -0.002499 0.008615 0.000767 3 H -0.000528 0.000602 0.000121 4 H -0.000516 0.006408 -0.000862 5 C 0.001671 -0.020267 0.040788 6 C -0.002286 -0.036393 -0.000310 7 H 0.000166 0.002329 0.001507 8 H 0.000124 0.020501 -0.011689 9 C 0.000558 0.006877 -0.008732 10 H 0.000157 0.007175 -0.007140 11 H 0.000096 0.003384 -0.004276 12 C 0.000038 -0.003980 0.003166 13 H 0.000000 -0.000449 0.000252 14 H 0.000005 -0.000426 0.000660 15 H 0.000001 -0.000315 0.000048 16 C 0.002118 -0.008395 -0.006198 17 H 0.000178 0.000194 0.001037 18 H 0.000193 0.001673 -0.007283 19 H -0.000354 -0.002742 0.002412 20 O -0.002742 0.496218 -0.175833 21 O 0.002412 -0.175833 0.864811 Mulliken charges and spin densities: 1 2 1 H 0.229522 -0.000810 2 C -1.460882 0.008943 3 H 0.273847 0.000364 4 H 0.262182 0.002673 5 C 2.099914 -0.005360 6 C -0.732728 -0.000497 7 H 0.323820 0.002553 8 H 0.357943 0.003874 9 C -0.352447 0.000213 10 H 0.288185 -0.001691 11 H 0.237320 -0.000681 12 C -1.111339 0.002678 13 H 0.257203 -0.000670 14 H 0.264772 0.000013 15 H 0.262009 0.000048 16 C -1.286326 -0.004345 17 H 0.297532 0.000427 18 H 0.346536 -0.003310 19 H 0.185955 -0.001005 20 O -0.328473 0.303229 21 O -0.414546 0.693354 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.695331 0.011169 5 C 2.099914 -0.005360 6 C -0.050965 0.005930 9 C 0.173058 -0.002159 12 C -0.327355 0.002069 16 C -0.456303 -0.008233 20 O -0.328473 0.303229 21 O -0.414546 0.693354 Electronic spatial extent (au): = 1171.5319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4332 Y= -2.6850 Z= 0.9251 Tot= 2.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2483 YY= -54.3274 ZZ= -50.5852 XY= -3.1192 XZ= 1.2154 YZ= 1.1176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4720 YY= -2.6071 ZZ= 1.1351 XY= -3.1192 XZ= 1.2154 YZ= 1.1176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6450 YYY= -0.5468 ZZZ= -3.9591 XYY= -1.3968 XXY= 2.7018 XXZ= 1.5163 XZZ= 1.6521 YZZ= 1.7970 YYZ= 2.2152 XYZ= 2.1663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.2107 YYYY= -380.5635 ZZZZ= -239.0509 XXXY= 0.1654 XXXZ= -4.4773 YYYX= -0.5580 YYYZ= -3.5854 ZZZX= -2.9328 ZZZY= -1.4138 XXYY= -222.8038 XXZZ= -199.9794 YYZZ= -101.7004 XXYZ= 1.5040 YYXZ= -0.5338 ZZXY= 0.9594 N-N= 4.139151194293D+02 E-N=-1.729924838233D+03 KE= 3.844808924040D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.51798 -0.18483 -0.17278 2 C(13) 0.00046 0.51457 0.18361 0.17164 3 H(1) -0.00018 -0.79681 -0.28432 -0.26579 4 H(1) -0.00003 -0.13472 -0.04807 -0.04494 5 C(13) -0.00939 -10.55654 -3.76684 -3.52128 6 C(13) 0.01042 11.71958 4.18184 3.90923 7 H(1) 0.00108 4.84266 1.72798 1.61534 8 H(1) -0.00003 -0.11958 -0.04267 -0.03989 9 C(13) 0.00117 1.31765 0.47017 0.43952 10 H(1) 0.00067 3.00232 1.07130 1.00147 11 H(1) -0.00004 -0.20049 -0.07154 -0.06688 12 C(13) 0.00163 1.82834 0.65240 0.60987 13 H(1) 0.00001 0.05343 0.01906 0.01782 14 H(1) -0.00001 -0.05511 -0.01966 -0.01838 15 H(1) 0.00000 0.00872 0.00311 0.00291 16 C(13) 0.00099 1.11229 0.39689 0.37102 17 H(1) -0.00047 -2.09298 -0.74683 -0.69814 18 H(1) -0.00015 -0.67967 -0.24252 -0.22671 19 H(1) -0.00002 -0.10854 -0.03873 -0.03620 20 O(17) 0.04101 -24.86203 -8.87139 -8.29308 21 O(17) 0.04012 -24.31902 -8.67763 -8.11195 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003899 0.007012 -0.003113 2 Atom -0.005685 0.011477 -0.005793 3 Atom -0.002320 0.004524 -0.002203 4 Atom 0.000074 0.004863 -0.004938 5 Atom -0.003802 0.009218 -0.005416 6 Atom 0.016504 -0.001626 -0.014878 7 Atom -0.001177 0.004165 -0.002988 8 Atom 0.000555 0.002340 -0.002895 9 Atom 0.004347 0.001097 -0.005444 10 Atom 0.014429 -0.005270 -0.009159 11 Atom 0.001788 -0.001632 -0.000156 12 Atom 0.004386 -0.001847 -0.002539 13 Atom 0.001262 -0.000066 -0.001196 14 Atom 0.002202 -0.000949 -0.001253 15 Atom 0.002217 -0.000972 -0.001245 16 Atom -0.011601 -0.001674 0.013275 17 Atom -0.003199 0.001457 0.001742 18 Atom -0.007140 -0.003508 0.010648 19 Atom -0.002977 -0.001300 0.004277 20 Atom 1.122523 -0.816926 -0.305597 21 Atom 2.045684 -1.483397 -0.562287 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002143 -0.000612 0.004057 2 Atom -0.002560 0.000422 0.001034 3 Atom -0.001007 0.000226 -0.001116 4 Atom -0.006653 0.000534 -0.000698 5 Atom 0.003578 -0.001594 -0.008159 6 Atom 0.018228 -0.003320 -0.001899 7 Atom 0.003075 -0.000662 -0.002026 8 Atom 0.007350 0.003577 0.003516 9 Atom 0.008315 -0.004415 -0.003532 10 Atom 0.006014 -0.004248 -0.001221 11 Atom 0.002907 -0.003926 -0.002040 12 Atom 0.002348 0.000440 0.000066 13 Atom 0.001498 -0.000374 -0.000258 14 Atom 0.001529 0.000878 0.000333 15 Atom 0.000673 -0.000526 -0.000037 16 Atom 0.000217 0.001548 -0.006120 17 Atom 0.000553 -0.000412 -0.004396 18 Atom 0.001222 -0.003670 -0.007968 19 Atom -0.003370 0.004842 -0.006198 20 Atom 0.172838 1.023349 0.038184 21 Atom 0.291878 1.797006 0.128812 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.451 -0.875 -0.818 -0.3887 -0.3671 0.8451 1 H(1) Bbb -0.0042 -2.258 -0.806 -0.753 0.9051 0.0193 0.4247 Bcc 0.0088 4.709 1.680 1.571 -0.1722 0.9300 0.3248 Baa -0.0065 -0.876 -0.313 -0.292 0.7569 0.1442 -0.6374 2 C(13) Bbb -0.0054 -0.721 -0.257 -0.241 0.6378 0.0497 0.7686 Bcc 0.0119 1.597 0.570 0.533 -0.1425 0.9883 0.0543 Baa -0.0025 -1.334 -0.476 -0.445 0.8760 0.0494 -0.4797 3 H(1) Bbb -0.0024 -1.255 -0.448 -0.418 0.4608 0.2076 0.8629 Bcc 0.0049 2.589 0.924 0.864 -0.1422 0.9770 -0.1591 Baa -0.0050 -2.664 -0.951 -0.889 -0.1082 -0.0026 0.9941 4 H(1) Bbb -0.0046 -2.454 -0.876 -0.818 0.8116 0.5773 0.0898 Bcc 0.0096 5.118 1.826 1.707 -0.5741 0.8165 -0.0603 Baa -0.0091 -1.216 -0.434 -0.405 -0.0006 0.4077 0.9131 5 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.9760 -0.1988 0.0894 Bcc 0.0137 1.843 0.658 0.615 0.2180 0.8912 -0.3978 Baa -0.0152 -2.043 -0.729 -0.681 0.1054 -0.0024 0.9944 6 C(13) Bbb -0.0129 -1.733 -0.618 -0.578 -0.5212 0.8515 0.0573 Bcc 0.0281 3.776 1.347 1.259 0.8469 0.5243 -0.0885 Baa -0.0035 -1.889 -0.674 -0.630 -0.1224 0.2978 0.9468 7 H(1) Bbb -0.0025 -1.346 -0.480 -0.449 0.9091 -0.3491 0.2273 Bcc 0.0061 3.235 1.154 1.079 0.3982 0.8885 -0.2280 Baa -0.0060 -3.222 -1.150 -1.075 0.7774 -0.5856 -0.2295 8 H(1) Bbb -0.0047 -2.484 -0.886 -0.829 -0.0423 -0.4128 0.9099 Bcc 0.0107 5.706 2.036 1.903 0.6276 0.6976 0.3457 Baa -0.0072 -0.964 -0.344 -0.322 0.2605 0.1454 0.9545 9 C(13) Bbb -0.0057 -0.771 -0.275 -0.257 -0.6217 0.7816 0.0507 Bcc 0.0129 1.736 0.619 0.579 0.7386 0.6066 -0.2940 Baa -0.0099 -5.287 -1.887 -1.764 0.1589 0.0534 0.9859 10 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 -0.2722 0.9622 -0.0083 Bcc 0.0169 9.001 3.212 3.003 0.9490 0.2670 -0.1674 Baa -0.0034 -1.804 -0.644 -0.602 0.6662 -0.6150 0.4218 11 H(1) Bbb -0.0030 -1.623 -0.579 -0.541 0.1731 0.6777 0.7147 Bcc 0.0064 3.427 1.223 1.143 0.7254 0.4031 -0.5579 Baa -0.0027 -0.360 -0.128 -0.120 -0.2948 0.7856 0.5440 12 C(13) Bbb -0.0025 -0.337 -0.120 -0.113 0.1276 -0.5318 0.8372 Bcc 0.0052 0.697 0.249 0.233 0.9470 0.3162 0.0565 Baa -0.0013 -0.670 -0.239 -0.223 0.0758 0.1196 0.9899 13 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 -0.5510 0.8324 -0.0584 Bcc 0.0023 1.225 0.437 0.409 0.8310 0.5411 -0.1290 Baa -0.0016 -0.839 -0.300 -0.280 -0.4046 0.8973 0.1766 14 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 -0.1276 -0.2467 0.9607 Bcc 0.0030 1.616 0.576 0.539 0.9055 0.3661 0.2143 Baa -0.0013 -0.714 -0.255 -0.238 0.1877 -0.2485 0.9503 15 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 -0.1491 0.9491 0.2776 Bcc 0.0024 1.295 0.462 0.432 0.9708 0.1938 -0.1411 Baa -0.0117 -1.575 -0.562 -0.525 0.9945 -0.0691 -0.0784 16 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 0.0913 0.9400 0.3287 Bcc 0.0155 2.084 0.744 0.695 0.0510 -0.3341 0.9412 Baa -0.0033 -1.747 -0.624 -0.583 0.9714 -0.2125 -0.1064 17 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.2260 0.6876 0.6900 Bcc 0.0060 3.227 1.151 1.076 -0.0734 -0.6943 0.7159 Baa -0.0080 -4.257 -1.519 -1.420 0.9048 0.2970 0.3053 18 H(1) Bbb -0.0069 -3.693 -1.318 -1.232 -0.3896 0.8666 0.3116 Bcc 0.0149 7.950 2.837 2.652 -0.1721 -0.4009 0.8998 Baa -0.0056 -2.994 -1.068 -0.999 0.7863 0.6178 0.0022 19 H(1) Bbb -0.0052 -2.772 -0.989 -0.925 -0.4764 0.6041 0.6388 Bcc 0.0108 5.766 2.057 1.923 0.3933 -0.5033 0.7694 Baa -0.8803 63.699 22.729 21.248 -0.3851 0.6634 0.6415 20 O(17) Bbb -0.7878 57.001 20.339 19.014 0.2613 0.7451 -0.6137 Bcc 1.6681 -120.700 -43.069 -40.261 0.8851 0.0686 0.4603 Baa -1.5148 109.612 39.112 36.563 -0.2568 0.8955 0.3634 21 O(17) Bbb -1.4698 106.357 37.951 35.477 -0.3797 -0.4393 0.8142 Bcc 2.9847 -215.969 -77.063 -72.040 0.8887 0.0711 0.4528 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\24-Jan-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.5536627 715,-1.5905363923,-1.5952655278\C,1.7407349849,-1.4386860536,-0.532557 5627\H,1.5621053099,-2.3796092227,-0.0136362951\H,2.7859177062,-1.1627 431645,-0.3988256069\C,0.8255290387,-0.3628487328,0.0292415701\C,-0.63 83048353,-0.7058354828,-0.2595267329\H,-0.8129333168,-1.7089353429,0.1 41407868\H,-0.7497693744,-0.7875737244,-1.3442465917\C,-1.7009185592,0 .2397554328,0.287792395\H,-1.5098232438,1.2537496006,-0.0635118093\H,- 1.6415604577,0.2734144444,1.377177992\C,-3.1011900081,-0.1948021166,-0 .1271824576\H,-3.3246941411,-1.2013807209,0.231675091\H,-3.2033422975, -0.200726504,-1.2136747313\H,-3.8579064734,0.4783384948,0.2746712444\C ,1.1158497252,-0.0890655397,1.4917725611\H,0.8396524759,-0.9663419981, 2.0769321857\H,0.5544333737,0.7654818133,1.857470746\H,2.1777417664,0. 1051312096,1.6394418006\O,1.1893549019,0.8191280353,-0.7863535062\O,0. 8263756528,1.9583899645,-0.2813636323\\Version=EM64L-G09RevD.01\State= 2-A\HF=-386.8224779\S2=0.754707\S2-1=0.\S2A=0.750015\RMSD=3.370e-09\RM SF=8.219e-06\Dipole=-0.1678244,-1.0524347,0.3763208\Quadrupole=1.10696 91,-1.9219543,0.8149852,-2.3028631,0.9266721,0.8744184\PG=C01 [X(C6H13 O2)]\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 3 days 16 hours 49 minutes 53.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:45:34 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-avtz-r07.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.5536627715,-1.5905363923,-1.5952655278 C,0,1.7407349849,-1.4386860536,-0.5325575627 H,0,1.5621053099,-2.3796092227,-0.0136362951 H,0,2.7859177062,-1.1627431645,-0.3988256069 C,0,0.8255290387,-0.3628487328,0.0292415701 C,0,-0.6383048353,-0.7058354828,-0.2595267329 H,0,-0.8129333168,-1.7089353429,0.141407868 H,0,-0.7497693744,-0.7875737244,-1.3442465917 C,0,-1.7009185592,0.2397554328,0.287792395 H,0,-1.5098232438,1.2537496006,-0.0635118093 H,0,-1.6415604577,0.2734144444,1.377177992 C,0,-3.1011900081,-0.1948021166,-0.1271824576 H,0,-3.3246941411,-1.2013807209,0.231675091 H,0,-3.2033422975,-0.200726504,-1.2136747313 H,0,-3.8579064734,0.4783384948,0.2746712444 C,0,1.1158497252,-0.0890655397,1.4917725611 H,0,0.8396524759,-0.9663419981,2.0769321857 H,0,0.5544333737,0.7654818133,1.857470746 H,0,2.1777417664,0.1051312096,1.6394418006 O,0,1.1893549019,0.8191280353,-0.7863535062 O,0,0.8263756528,1.9583899645,-0.2813636323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5201 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.531 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.516 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4814 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5241 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5237 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0918 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.298 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4255 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6492 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8365 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5239 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.6673 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6741 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.3289 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 111.6581 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 102.3187 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 113.9247 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 108.0428 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 109.8773 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.7887 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5368 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.3813 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.1805 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0197 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3622 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8276 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.8541 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 111.4675 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4659 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7939 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.3036 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.1956 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0209 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.1976 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.6427 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8295 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.79 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.9053 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 111.5926 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.4618 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.7562 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.5191 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.5405 calculate D2E/DX2 analytically ! ! A37 A(5,20,21) 114.6726 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.9826 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) -177.2511 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -59.7882 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.6982 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 63.0682 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) -179.469 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.6009 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -56.6327 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 60.8301 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 54.7891 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.8264 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 177.4465 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -71.7196 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 174.6649 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 50.9378 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 165.8875 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 52.272 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -71.4551 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -67.3776 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 172.5513 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 51.7089 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 58.4331 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -61.638 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 177.5196 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 179.8129 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 59.7418 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -61.1006 calculate D2E/DX2 analytically ! ! D28 D(2,5,20,21) -161.9982 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 81.5707 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) -43.2703 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 55.6569 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -61.1217 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 177.5684 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 177.1645 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 60.3858 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -60.9241 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -67.1417 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 176.0797 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 54.7698 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 59.2548 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -60.5645 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) 179.4288 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -178.8143 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 61.3664 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) -58.6402 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -62.375 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 177.8057 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) 57.7991 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.553663 -1.590536 -1.595266 2 6 0 1.740735 -1.438686 -0.532558 3 1 0 1.562105 -2.379609 -0.013636 4 1 0 2.785918 -1.162743 -0.398826 5 6 0 0.825529 -0.362849 0.029242 6 6 0 -0.638305 -0.705835 -0.259527 7 1 0 -0.812933 -1.708935 0.141408 8 1 0 -0.749769 -0.787574 -1.344247 9 6 0 -1.700919 0.239755 0.287792 10 1 0 -1.509823 1.253750 -0.063512 11 1 0 -1.641560 0.273414 1.377178 12 6 0 -3.101190 -0.194802 -0.127182 13 1 0 -3.324694 -1.201381 0.231675 14 1 0 -3.203342 -0.200727 -1.213675 15 1 0 -3.857906 0.478338 0.274671 16 6 0 1.115850 -0.089066 1.491773 17 1 0 0.839652 -0.966342 2.076932 18 1 0 0.554433 0.765482 1.857471 19 1 0 2.177742 0.105131 1.639442 20 8 0 1.189355 0.819128 -0.786354 21 8 0 0.826376 1.958390 -0.281364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089680 0.000000 3 H 1.767557 1.089277 0.000000 4 H 1.770008 1.089236 1.768290 0.000000 5 C 2.162503 1.520081 2.147488 2.160138 0.000000 6 C 2.715072 2.504286 2.775569 3.457379 1.530959 7 H 2.937827 2.654898 2.472782 3.679933 2.123462 8 H 2.452256 2.699148 3.106423 3.679084 2.132704 9 C 4.181887 3.916008 4.195147 4.750805 2.610157 10 H 4.452098 4.246804 4.758206 4.940168 2.841806 11 H 4.745438 4.244797 4.385929 4.981897 2.882411 12 C 5.076514 5.015557 5.150980 5.972331 3.933425 13 H 5.223746 5.128249 5.032813 6.143175 4.238923 14 H 4.970541 5.142020 5.375604 6.120514 4.219352 15 H 6.087856 5.972553 6.134127 6.876565 4.764704 16 C 3.460621 2.511945 2.777047 2.741582 1.515995 17 H 3.792686 2.800803 2.624831 3.155297 2.134816 18 H 4.297752 3.460911 3.795793 3.713280 2.165420 19 H 3.705144 2.700357 3.047230 2.476271 2.154119 20 O 2.567789 2.337981 3.311790 2.574297 1.481430 21 O 3.853591 3.526936 4.408085 3.687150 2.341928 6 7 8 9 10 6 C 0.000000 7 H 1.094282 0.000000 8 H 1.093491 1.749304 0.000000 9 C 1.524089 2.146472 2.150265 0.000000 10 H 2.153588 3.050434 2.526849 1.090007 0.000000 11 H 2.155053 2.478601 3.054037 1.091521 1.747569 12 C 2.518824 2.756966 2.713264 1.523747 2.152860 13 H 2.775524 2.564118 3.047130 2.171790 3.067337 14 H 2.782975 3.134485 2.526155 2.169264 2.511251 15 H 3.471811 3.751505 3.726117 2.170182 2.495822 16 C 2.554313 2.857913 3.465754 3.080889 3.334100 17 H 2.776916 2.651177 3.776597 3.333196 3.876899 18 H 2.840612 3.307159 3.789976 2.797658 2.861771 19 H 3.491972 3.805139 4.274300 4.109633 4.221079 20 O 2.437909 3.355742 2.579329 3.137378 2.827889 21 O 3.040372 4.039226 3.339801 3.108836 2.449858 11 12 13 14 15 11 H 0.000000 12 C 2.147754 0.000000 13 H 2.513988 1.091757 0.000000 14 H 3.062105 1.091300 1.762121 0.000000 15 H 2.483889 1.089598 1.762844 1.762032 0.000000 16 C 2.783493 4.518365 4.748002 5.097777 5.151848 17 H 2.860607 4.580790 4.560921 5.268782 5.234721 18 H 2.301130 4.269025 4.643209 4.948371 4.696429 19 H 3.831993 5.574768 5.828000 6.098351 6.199269 20 O 3.604546 4.457728 5.049305 4.529735 5.168826 21 O 3.417691 4.481716 5.242017 4.665792 4.943908 16 17 18 19 20 16 C 0.000000 17 H 1.090097 0.000000 18 H 1.085898 1.768821 0.000000 19 H 1.089556 1.769162 1.765993 0.000000 20 O 2.453585 3.392433 2.719524 2.714992 0.000000 21 O 2.723946 3.757099 2.464061 2.991697 1.297955 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.562874 -1.570748 -1.599790 2 6 0 1.743912 -1.430486 -0.534448 3 1 0 1.561913 -2.376879 -0.026764 4 1 0 2.788426 -1.156510 -0.391752 5 6 0 0.825952 -0.360344 0.033699 6 6 0 -0.636346 -0.699481 -0.267145 7 1 0 -0.813693 -1.706773 0.121911 8 1 0 -0.741622 -0.769433 -1.353307 9 6 0 -1.701683 0.240650 0.284269 10 1 0 -1.508149 1.258291 -0.054948 11 1 0 -1.648560 0.262501 1.374277 12 6 0 -3.099734 -0.188719 -0.143398 13 1 0 -3.325717 -1.199010 0.203266 14 1 0 -3.195656 -0.182847 -1.230459 15 1 0 -3.858460 0.480403 0.261369 16 6 0 1.107995 -0.102529 1.500745 17 1 0 0.828077 -0.985947 2.074791 18 1 0 0.544850 0.748285 1.872440 19 1 0 2.169104 0.089546 1.656588 20 8 0 1.194947 0.830206 -0.766968 21 8 0 0.829558 1.964117 -0.251776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7333251 1.3628759 1.1675319 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 413.9288086651 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 413.9151194293 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r07.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) = -386.822477921 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0061 = 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: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.13396636D+03 **** Warning!!: The largest beta MO coefficient is 0.13234043D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.86D+01 1.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 7.70D+00 3.54D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 4.44D-01 8.94D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 8.21D-03 9.52D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 9.42D-05 7.87D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 7.74D-07 6.43D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 7.42D-09 6.58D-06. 33 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 8.43D-11 6.74D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 9.64D-13 5.77D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.08D-14 7.29D-09. 1 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.29D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 481 with 66 vectors. Isotropic polarizability for W= 0.000000 84.31 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36327 -19.31284 -10.36160 -10.29197 -10.28760 Alpha occ. eigenvalues -- -10.28344 -10.28209 -10.27442 -1.29850 -0.99246 Alpha occ. eigenvalues -- -0.90194 -0.86386 -0.80426 -0.78990 -0.69807 Alpha occ. eigenvalues -- -0.66970 -0.60152 -0.59951 -0.57562 -0.55210 Alpha occ. eigenvalues -- -0.53681 -0.51271 -0.49497 -0.49023 -0.47863 Alpha occ. eigenvalues -- -0.47248 -0.45907 -0.44672 -0.42931 -0.41451 Alpha occ. eigenvalues -- -0.41088 -0.35630 -0.35069 Alpha virt. eigenvalues -- 0.02807 0.03411 0.03661 0.04224 0.05203 Alpha virt. eigenvalues -- 0.05406 0.05761 0.06067 0.06914 0.07514 Alpha virt. eigenvalues -- 0.07913 0.08286 0.09434 0.09974 0.10727 Alpha virt. eigenvalues -- 0.11168 0.11813 0.11902 0.12424 0.12568 Alpha virt. eigenvalues -- 0.13114 0.13588 0.14048 0.14548 0.14655 Alpha virt. eigenvalues -- 0.15095 0.15337 0.15915 0.16231 0.17130 Alpha virt. eigenvalues -- 0.17945 0.18146 0.18330 0.19096 0.19757 Alpha virt. eigenvalues -- 0.20434 0.20922 0.21129 0.21525 0.22415 Alpha virt. eigenvalues -- 0.22939 0.23403 0.23830 0.24421 0.25094 Alpha virt. eigenvalues -- 0.25126 0.25724 0.26578 0.27006 0.27583 Alpha virt. eigenvalues -- 0.27866 0.28709 0.28932 0.29316 0.29680 Alpha virt. eigenvalues -- 0.30654 0.31297 0.31450 0.31921 0.32530 Alpha virt. eigenvalues -- 0.32937 0.33708 0.34322 0.34677 0.34835 Alpha virt. eigenvalues -- 0.35155 0.35837 0.36087 0.36370 0.36766 Alpha virt. eigenvalues -- 0.37229 0.37857 0.38218 0.38456 0.38927 Alpha virt. eigenvalues -- 0.39087 0.39775 0.40275 0.40913 0.41114 Alpha virt. eigenvalues -- 0.41468 0.41842 0.42348 0.42829 0.43127 Alpha virt. eigenvalues -- 0.43516 0.44038 0.44741 0.44905 0.45271 Alpha virt. eigenvalues -- 0.45894 0.46073 0.47081 0.47657 0.48134 Alpha virt. eigenvalues -- 0.48416 0.48668 0.49150 0.49624 0.49975 Alpha virt. eigenvalues -- 0.50500 0.51499 0.52035 0.52819 0.53323 Alpha virt. eigenvalues -- 0.53621 0.53854 0.54454 0.55312 0.56117 Alpha virt. eigenvalues -- 0.56249 0.56641 0.57199 0.58201 0.59009 Alpha virt. eigenvalues -- 0.59178 0.59627 0.60937 0.61160 0.61685 Alpha virt. eigenvalues -- 0.61880 0.62705 0.63147 0.63734 0.64126 Alpha virt. eigenvalues -- 0.65131 0.65605 0.66974 0.67610 0.68061 Alpha virt. eigenvalues -- 0.68914 0.69289 0.71123 0.71921 0.72560 Alpha virt. eigenvalues -- 0.72761 0.73622 0.73977 0.74705 0.75056 Alpha virt. eigenvalues -- 0.75857 0.76497 0.77514 0.78116 0.78838 Alpha virt. eigenvalues -- 0.78867 0.79469 0.80788 0.81523 0.81686 Alpha virt. eigenvalues -- 0.81832 0.83158 0.83358 0.84306 0.84569 Alpha virt. eigenvalues -- 0.85039 0.85860 0.86215 0.86496 0.87797 Alpha virt. eigenvalues -- 0.88234 0.88604 0.89450 0.89917 0.90602 Alpha virt. eigenvalues -- 0.90906 0.91372 0.92122 0.92450 0.93026 Alpha virt. eigenvalues -- 0.93314 0.94028 0.95296 0.95786 0.96226 Alpha virt. eigenvalues -- 0.96575 0.96965 0.97578 0.98321 0.98937 Alpha virt. eigenvalues -- 0.99567 1.00472 1.00723 1.01447 1.02719 Alpha virt. eigenvalues -- 1.03090 1.04084 1.05530 1.05574 1.06521 Alpha virt. eigenvalues -- 1.07109 1.07929 1.08124 1.08898 1.09344 Alpha virt. eigenvalues -- 1.09944 1.10668 1.11057 1.11872 1.12078 Alpha virt. eigenvalues -- 1.12994 1.13675 1.13975 1.14423 1.15068 Alpha virt. eigenvalues -- 1.15871 1.16513 1.18098 1.18779 1.19054 Alpha virt. eigenvalues -- 1.19443 1.20348 1.21375 1.22785 1.23440 Alpha virt. eigenvalues -- 1.23857 1.24652 1.25242 1.26228 1.26568 Alpha virt. eigenvalues -- 1.27446 1.28494 1.28761 1.29303 1.29862 Alpha virt. eigenvalues -- 1.30378 1.31041 1.33161 1.33694 1.34618 Alpha virt. eigenvalues -- 1.35497 1.36209 1.36437 1.37553 1.38418 Alpha virt. eigenvalues -- 1.39741 1.40353 1.40891 1.41280 1.41941 Alpha virt. eigenvalues -- 1.43296 1.43993 1.44200 1.45510 1.46210 Alpha virt. eigenvalues -- 1.47311 1.48526 1.49160 1.49984 1.51125 Alpha virt. eigenvalues -- 1.51337 1.52104 1.52998 1.54458 1.55333 Alpha virt. eigenvalues -- 1.55366 1.56015 1.56620 1.57627 1.58318 Alpha virt. eigenvalues -- 1.58817 1.59254 1.60095 1.60597 1.60888 Alpha virt. eigenvalues -- 1.61527 1.62000 1.62379 1.63212 1.64015 Alpha virt. eigenvalues -- 1.64188 1.64831 1.65228 1.66157 1.66790 Alpha virt. eigenvalues -- 1.67165 1.68102 1.69030 1.69433 1.70185 Alpha virt. eigenvalues -- 1.70290 1.70888 1.72258 1.73294 1.74542 Alpha virt. eigenvalues -- 1.75088 1.76154 1.77001 1.77300 1.78114 Alpha virt. eigenvalues -- 1.78642 1.79808 1.80318 1.81167 1.81550 Alpha virt. eigenvalues -- 1.82384 1.83669 1.84139 1.85001 1.85742 Alpha virt. eigenvalues -- 1.86887 1.88315 1.88922 1.89649 1.91085 Alpha virt. eigenvalues -- 1.91705 1.92921 1.93457 1.94384 1.95289 Alpha virt. eigenvalues -- 1.96608 1.97765 1.98100 1.98781 1.99341 Alpha virt. eigenvalues -- 2.00745 2.02534 2.03134 2.03643 2.04848 Alpha virt. eigenvalues -- 2.05906 2.06005 2.08553 2.08663 2.09948 Alpha virt. eigenvalues -- 2.11325 2.11605 2.12852 2.13734 2.13960 Alpha virt. eigenvalues -- 2.15156 2.16511 2.17623 2.17846 2.19539 Alpha virt. eigenvalues -- 2.20872 2.21224 2.22752 2.24164 2.24799 Alpha virt. eigenvalues -- 2.25320 2.26604 2.27149 2.28957 2.31150 Alpha virt. eigenvalues -- 2.31493 2.32252 2.32961 2.34059 2.35557 Alpha virt. eigenvalues -- 2.36157 2.37443 2.38380 2.40235 2.40905 Alpha virt. eigenvalues -- 2.42115 2.43599 2.44646 2.47327 2.47986 Alpha virt. eigenvalues -- 2.50498 2.52497 2.54107 2.57438 2.57695 Alpha virt. eigenvalues -- 2.59696 2.60650 2.61569 2.65059 2.65929 Alpha virt. eigenvalues -- 2.69808 2.71859 2.72198 2.73378 2.76363 Alpha virt. eigenvalues -- 2.79338 2.81860 2.87310 2.90592 2.93309 Alpha virt. eigenvalues -- 2.95906 2.96674 3.00333 3.05809 3.08363 Alpha virt. eigenvalues -- 3.10651 3.13426 3.14274 3.16773 3.21288 Alpha virt. eigenvalues -- 3.23318 3.24368 3.25067 3.26707 3.28451 Alpha virt. eigenvalues -- 3.29912 3.32095 3.33484 3.33563 3.35030 Alpha virt. eigenvalues -- 3.36772 3.36834 3.38493 3.39706 3.41249 Alpha virt. eigenvalues -- 3.42839 3.44596 3.45782 3.47148 3.47407 Alpha virt. eigenvalues -- 3.47631 3.49690 3.50802 3.51528 3.52238 Alpha virt. eigenvalues -- 3.53586 3.54102 3.55148 3.55989 3.56720 Alpha virt. eigenvalues -- 3.58114 3.59515 3.60272 3.62260 3.63021 Alpha virt. eigenvalues -- 3.63629 3.64662 3.64768 3.65687 3.66497 Alpha virt. eigenvalues -- 3.67657 3.68681 3.69838 3.70083 3.71793 Alpha virt. eigenvalues -- 3.73355 3.74082 3.74643 3.74986 3.75858 Alpha virt. eigenvalues -- 3.77305 3.78857 3.79246 3.80836 3.81377 Alpha virt. eigenvalues -- 3.81650 3.85044 3.85496 3.85798 3.89153 Alpha virt. eigenvalues -- 3.89860 3.90519 3.92675 3.93147 3.95124 Alpha virt. eigenvalues -- 3.95465 3.96648 3.98519 3.99885 4.00296 Alpha virt. eigenvalues -- 4.02429 4.03217 4.04437 4.04626 4.06885 Alpha virt. eigenvalues -- 4.07808 4.08548 4.09508 4.11951 4.13225 Alpha virt. eigenvalues -- 4.13322 4.14405 4.14952 4.16345 4.18983 Alpha virt. eigenvalues -- 4.19235 4.20835 4.23741 4.25064 4.26390 Alpha virt. eigenvalues -- 4.27109 4.29635 4.31445 4.32549 4.33243 Alpha virt. eigenvalues -- 4.36398 4.39017 4.40920 4.42000 4.43477 Alpha virt. eigenvalues -- 4.44247 4.45675 4.46218 4.47981 4.49546 Alpha virt. eigenvalues -- 4.51348 4.52311 4.54217 4.54680 4.56189 Alpha virt. eigenvalues -- 4.56889 4.59378 4.59880 4.60746 4.61757 Alpha virt. eigenvalues -- 4.62834 4.64302 4.65495 4.66343 4.68068 Alpha virt. eigenvalues -- 4.70358 4.72965 4.73256 4.74176 4.75581 Alpha virt. eigenvalues -- 4.76793 4.78871 4.80953 4.82622 4.83639 Alpha virt. eigenvalues -- 4.84407 4.86010 4.88232 4.89561 4.90533 Alpha virt. eigenvalues -- 4.93329 4.94096 4.95741 4.98736 4.99554 Alpha virt. eigenvalues -- 5.00670 5.02502 5.04344 5.04665 5.07361 Alpha virt. eigenvalues -- 5.08429 5.09462 5.10185 5.11602 5.14342 Alpha virt. eigenvalues -- 5.15284 5.16280 5.18503 5.19802 5.20621 Alpha virt. eigenvalues -- 5.22072 5.22389 5.25246 5.25658 5.26437 Alpha virt. eigenvalues -- 5.27945 5.30431 5.31101 5.32131 5.34140 Alpha virt. eigenvalues -- 5.37277 5.38417 5.40278 5.42617 5.44001 Alpha virt. eigenvalues -- 5.45065 5.47705 5.49736 5.50433 5.52703 Alpha virt. eigenvalues -- 5.55316 5.55852 5.57369 5.59296 5.62394 Alpha virt. eigenvalues -- 5.65391 5.66990 5.72134 5.74569 5.77711 Alpha virt. eigenvalues -- 5.80048 5.84789 5.85896 5.87681 5.89192 Alpha virt. eigenvalues -- 5.89498 5.92733 5.93006 5.96197 5.97805 Alpha virt. eigenvalues -- 5.99770 6.01127 6.03146 6.04336 6.07076 Alpha virt. eigenvalues -- 6.08896 6.10662 6.14968 6.28369 6.30315 Alpha virt. eigenvalues -- 6.33723 6.35119 6.37543 6.42993 6.49381 Alpha virt. eigenvalues -- 6.52516 6.53929 6.57640 6.57822 6.60264 Alpha virt. eigenvalues -- 6.64182 6.65617 6.67578 6.67833 6.73032 Alpha virt. eigenvalues -- 6.75877 6.78942 6.84152 6.89046 6.96095 Alpha virt. eigenvalues -- 7.03675 7.07419 7.19152 7.22592 7.28199 Alpha virt. eigenvalues -- 7.32052 7.45423 7.51893 7.84796 7.99614 Alpha virt. eigenvalues -- 8.42489 13.92804 15.83796 17.32255 17.59827 Alpha virt. eigenvalues -- 17.67959 18.00854 18.32413 19.58419 Beta occ. eigenvalues -- -19.35409 -19.29622 -10.36192 -10.29168 -10.28757 Beta occ. eigenvalues -- -10.28334 -10.28204 -10.27439 -1.26973 -0.97231 Beta occ. eigenvalues -- -0.89222 -0.85184 -0.80309 -0.78900 -0.69653 Beta occ. eigenvalues -- -0.65992 -0.59379 -0.57101 -0.56559 -0.55059 Beta occ. eigenvalues -- -0.51240 -0.49994 -0.49205 -0.48791 -0.47645 Beta occ. eigenvalues -- -0.46071 -0.45451 -0.44524 -0.42060 -0.41278 Beta occ. eigenvalues -- -0.40641 -0.33666 Beta virt. eigenvalues -- -0.02213 0.02809 0.03413 0.03671 0.04236 Beta virt. eigenvalues -- 0.05211 0.05408 0.05769 0.06113 0.06921 Beta virt. eigenvalues -- 0.07516 0.07917 0.08290 0.09451 0.10000 Beta virt. eigenvalues -- 0.10740 0.11196 0.11822 0.11932 0.12428 Beta virt. eigenvalues -- 0.12602 0.13199 0.13624 0.14059 0.14577 Beta virt. eigenvalues -- 0.14680 0.15145 0.15350 0.15947 0.16257 Beta virt. eigenvalues -- 0.17194 0.18046 0.18283 0.18359 0.19281 Beta virt. eigenvalues -- 0.19795 0.20577 0.20966 0.21157 0.21540 Beta virt. eigenvalues -- 0.22577 0.23124 0.23527 0.23901 0.24535 Beta virt. eigenvalues -- 0.25118 0.25317 0.25816 0.26605 0.27211 Beta virt. eigenvalues -- 0.27624 0.28117 0.28810 0.29126 0.29415 Beta virt. eigenvalues -- 0.29723 0.30734 0.31363 0.31533 0.32055 Beta virt. eigenvalues -- 0.32652 0.32956 0.33768 0.34361 0.34686 Beta virt. eigenvalues -- 0.34841 0.35322 0.35869 0.36111 0.36389 Beta virt. eigenvalues -- 0.36773 0.37232 0.37889 0.38243 0.38499 Beta virt. eigenvalues -- 0.38965 0.39090 0.39802 0.40319 0.40952 Beta virt. eigenvalues -- 0.41114 0.41559 0.41857 0.42370 0.42831 Beta virt. eigenvalues -- 0.43152 0.43528 0.44114 0.44763 0.44965 Beta virt. eigenvalues -- 0.45292 0.45889 0.46097 0.47154 0.47676 Beta virt. eigenvalues -- 0.48160 0.48449 0.48685 0.49171 0.49618 Beta virt. eigenvalues -- 0.49995 0.50518 0.51545 0.52069 0.52854 Beta virt. eigenvalues -- 0.53327 0.53669 0.53867 0.54508 0.55350 Beta virt. eigenvalues -- 0.56123 0.56274 0.56657 0.57235 0.58249 Beta virt. eigenvalues -- 0.59113 0.59203 0.59660 0.60989 0.61195 Beta virt. eigenvalues -- 0.61733 0.61881 0.62787 0.63172 0.63766 Beta virt. eigenvalues -- 0.64192 0.65246 0.65654 0.66985 0.67659 Beta virt. eigenvalues -- 0.68135 0.68975 0.69355 0.71163 0.71947 Beta virt. eigenvalues -- 0.72589 0.72824 0.73681 0.74004 0.74722 Beta virt. eigenvalues -- 0.75174 0.75908 0.76587 0.77544 0.78194 Beta virt. eigenvalues -- 0.78880 0.78921 0.79564 0.80921 0.81553 Beta virt. eigenvalues -- 0.81719 0.81854 0.83268 0.83503 0.84486 Beta virt. eigenvalues -- 0.84603 0.85103 0.85885 0.86315 0.86641 Beta virt. eigenvalues -- 0.87841 0.88270 0.88731 0.89499 0.90011 Beta virt. eigenvalues -- 0.90657 0.90944 0.91492 0.92137 0.92632 Beta virt. eigenvalues -- 0.93132 0.93397 0.94106 0.95381 0.95857 Beta virt. eigenvalues -- 0.96286 0.96675 0.97046 0.97660 0.98372 Beta virt. eigenvalues -- 0.98997 0.99729 1.00515 1.00815 1.01530 Beta virt. eigenvalues -- 1.02821 1.03176 1.04110 1.05595 1.05634 Beta virt. eigenvalues -- 1.06568 1.07216 1.07978 1.08202 1.08913 Beta virt. eigenvalues -- 1.09370 1.10021 1.10683 1.11125 1.11897 Beta virt. eigenvalues -- 1.12254 1.13079 1.13717 1.14011 1.14466 Beta virt. eigenvalues -- 1.15093 1.15920 1.16672 1.18182 1.18817 Beta virt. eigenvalues -- 1.19149 1.19471 1.20388 1.21534 1.22803 Beta virt. eigenvalues -- 1.23486 1.23890 1.24672 1.25289 1.26283 Beta virt. eigenvalues -- 1.26628 1.27492 1.28533 1.28808 1.29354 Beta virt. eigenvalues -- 1.29941 1.30415 1.31121 1.33247 1.33708 Beta virt. eigenvalues -- 1.34694 1.35560 1.36339 1.36476 1.37655 Beta virt. eigenvalues -- 1.38519 1.39809 1.40490 1.40967 1.41351 Beta virt. eigenvalues -- 1.42054 1.43359 1.44073 1.44437 1.45611 Beta virt. eigenvalues -- 1.46288 1.47376 1.48655 1.49294 1.50038 Beta virt. eigenvalues -- 1.51181 1.51420 1.52149 1.53051 1.54510 Beta virt. eigenvalues -- 1.55385 1.55460 1.56052 1.56709 1.57637 Beta virt. eigenvalues -- 1.58443 1.58851 1.59287 1.60170 1.60662 Beta virt. eigenvalues -- 1.60931 1.61582 1.62014 1.62498 1.63271 Beta virt. eigenvalues -- 1.64044 1.64229 1.64914 1.65313 1.66289 Beta virt. eigenvalues -- 1.66861 1.67200 1.68155 1.69072 1.69508 Beta virt. eigenvalues -- 1.70259 1.70354 1.70962 1.72359 1.73371 Beta virt. eigenvalues -- 1.74693 1.75145 1.76283 1.77113 1.77333 Beta virt. eigenvalues -- 1.78159 1.78766 1.79879 1.80380 1.81285 Beta virt. eigenvalues -- 1.81626 1.82446 1.83686 1.84264 1.85043 Beta virt. eigenvalues -- 1.85807 1.87082 1.88392 1.89021 1.89738 Beta virt. eigenvalues -- 1.91175 1.91758 1.93028 1.93541 1.94433 Beta virt. eigenvalues -- 1.95358 1.96775 1.97909 1.98156 1.98940 Beta virt. eigenvalues -- 1.99480 2.00887 2.02693 2.03394 2.03834 Beta virt. eigenvalues -- 2.05104 2.06029 2.06173 2.08611 2.08890 Beta virt. eigenvalues -- 2.10234 2.11548 2.11704 2.13016 2.13834 Beta virt. eigenvalues -- 2.14090 2.15336 2.16955 2.17770 2.18135 Beta virt. eigenvalues -- 2.20102 2.21245 2.21505 2.23096 2.24273 Beta virt. eigenvalues -- 2.25121 2.25383 2.27322 2.27427 2.29341 Beta virt. eigenvalues -- 2.31344 2.31724 2.32640 2.33265 2.34252 Beta virt. eigenvalues -- 2.35950 2.36458 2.37728 2.38896 2.40552 Beta virt. eigenvalues -- 2.41101 2.42525 2.43749 2.44890 2.47773 Beta virt. eigenvalues -- 2.48377 2.50842 2.52762 2.54481 2.57587 Beta virt. eigenvalues -- 2.57976 2.60097 2.61102 2.61949 2.65694 Beta virt. eigenvalues -- 2.66338 2.70118 2.72113 2.72415 2.73891 Beta virt. eigenvalues -- 2.76782 2.79588 2.82275 2.87511 2.90865 Beta virt. eigenvalues -- 2.93880 2.96309 2.97053 3.00770 3.06102 Beta virt. eigenvalues -- 3.08682 3.10931 3.13641 3.14433 3.17187 Beta virt. eigenvalues -- 3.21359 3.23430 3.24664 3.25211 3.26858 Beta virt. eigenvalues -- 3.28691 3.30216 3.32314 3.33614 3.33752 Beta virt. eigenvalues -- 3.35143 3.36988 3.37215 3.38590 3.40109 Beta virt. eigenvalues -- 3.41395 3.42967 3.44622 3.45907 3.47235 Beta virt. eigenvalues -- 3.47482 3.47750 3.49871 3.50844 3.51651 Beta virt. eigenvalues -- 3.52391 3.53655 3.54152 3.55225 3.56046 Beta virt. eigenvalues -- 3.56830 3.58167 3.59571 3.60336 3.62319 Beta virt. eigenvalues -- 3.63133 3.63692 3.64726 3.64826 3.65775 Beta virt. eigenvalues -- 3.66564 3.67700 3.68710 3.69911 3.70278 Beta virt. eigenvalues -- 3.71853 3.73420 3.74128 3.74683 3.75025 Beta virt. eigenvalues -- 3.75880 3.77385 3.78881 3.79313 3.80873 Beta virt. eigenvalues -- 3.81444 3.81700 3.85112 3.85520 3.85850 Beta virt. eigenvalues -- 3.89234 3.89930 3.90640 3.92762 3.93212 Beta virt. eigenvalues -- 3.95175 3.95508 3.96677 3.98581 3.99974 Beta virt. eigenvalues -- 4.00324 4.02469 4.03316 4.04453 4.04660 Beta virt. eigenvalues -- 4.06923 4.07844 4.08621 4.09619 4.12010 Beta virt. eigenvalues -- 4.13358 4.13391 4.14481 4.15057 4.16406 Beta virt. eigenvalues -- 4.19055 4.19285 4.20891 4.23883 4.25244 Beta virt. eigenvalues -- 4.26421 4.27232 4.29731 4.31543 4.32580 Beta virt. eigenvalues -- 4.33648 4.36564 4.39073 4.41201 4.42194 Beta virt. eigenvalues -- 4.43525 4.44471 4.45760 4.46335 4.48175 Beta virt. eigenvalues -- 4.49706 4.51557 4.52470 4.54364 4.54728 Beta virt. eigenvalues -- 4.56261 4.56989 4.59666 4.59947 4.60874 Beta virt. eigenvalues -- 4.61918 4.62979 4.64505 4.66335 4.66615 Beta virt. eigenvalues -- 4.68645 4.70702 4.73213 4.73852 4.74780 Beta virt. eigenvalues -- 4.75654 4.77390 4.79144 4.81057 4.82888 Beta virt. eigenvalues -- 4.83862 4.84650 4.86206 4.88279 4.89727 Beta virt. eigenvalues -- 4.90636 4.93398 4.94270 4.96026 4.98954 Beta virt. eigenvalues -- 4.99674 5.00891 5.02613 5.04419 5.04893 Beta virt. eigenvalues -- 5.07466 5.08584 5.09547 5.10281 5.11646 Beta virt. eigenvalues -- 5.14378 5.15310 5.16506 5.18672 5.19976 Beta virt. eigenvalues -- 5.20661 5.22113 5.22434 5.25458 5.25762 Beta virt. eigenvalues -- 5.26511 5.28014 5.30517 5.31152 5.32161 Beta virt. eigenvalues -- 5.34185 5.37329 5.38458 5.40344 5.42692 Beta virt. eigenvalues -- 5.44094 5.45107 5.47748 5.49783 5.50464 Beta virt. eigenvalues -- 5.52740 5.55360 5.56081 5.57394 5.59315 Beta virt. eigenvalues -- 5.62458 5.65452 5.67029 5.72182 5.74697 Beta virt. eigenvalues -- 5.77842 5.80754 5.84886 5.86346 5.87718 Beta virt. eigenvalues -- 5.89293 5.89562 5.92916 5.93142 5.96918 Beta virt. eigenvalues -- 5.98081 6.00119 6.01223 6.03431 6.05441 Beta virt. eigenvalues -- 6.07381 6.09218 6.11808 6.15246 6.29788 Beta virt. eigenvalues -- 6.32253 6.35883 6.36758 6.37925 6.45943 Beta virt. eigenvalues -- 6.49480 6.54752 6.55625 6.57829 6.58499 Beta virt. eigenvalues -- 6.60395 6.64454 6.66917 6.69384 6.69497 Beta virt. eigenvalues -- 6.74282 6.76515 6.80314 6.89312 6.94175 Beta virt. eigenvalues -- 6.97678 7.07399 7.10407 7.21822 7.25823 Beta virt. eigenvalues -- 7.29513 7.34990 7.47076 7.54948 7.85838 Beta virt. eigenvalues -- 8.00935 8.43516 13.95515 15.85224 17.32255 Beta virt. eigenvalues -- 17.59835 17.67989 18.00877 18.32437 19.58442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.421051 0.493233 -0.000366 -0.000035 -0.099556 -0.045008 2 C 0.493233 7.289437 0.437245 0.451347 -0.849611 -0.024061 3 H -0.000366 0.437245 0.375376 -0.001052 -0.060430 0.009006 4 H -0.000035 0.451347 -0.001052 0.402343 -0.071854 0.004880 5 C -0.099556 -0.849611 -0.060430 -0.071854 7.093465 -0.656350 6 C -0.045008 -0.024061 0.009006 0.004880 -0.656350 6.596707 7 H 0.004543 -0.008830 -0.016408 0.000460 0.024140 0.159333 8 H -0.047623 -0.172760 -0.004345 -0.010598 -0.171534 0.511287 9 C 0.006049 -0.009727 0.001227 0.001194 -0.004571 0.039433 10 H 0.002092 0.011015 -0.000163 -0.000026 0.028010 -0.038742 11 H 0.000263 -0.007099 0.000391 -0.000691 0.077357 -0.050922 12 C -0.001249 -0.006237 0.001379 -0.000035 -0.073540 0.051974 13 H -0.000101 0.000082 0.000235 -0.000049 -0.005216 -0.009384 14 H 0.000084 -0.000210 0.000110 0.000092 0.011811 -0.010287 15 H -0.000122 0.000141 0.000126 0.000003 -0.008324 0.003653 16 C 0.006338 -0.148163 -0.008508 -0.039963 -0.584510 -0.086670 17 H -0.003697 -0.029887 -0.003311 0.000617 0.098908 -0.006889 18 H 0.003284 0.037863 0.000384 -0.001720 -0.081145 -0.064438 19 H -0.005373 -0.047531 0.001879 -0.016493 -0.158739 0.041432 20 O 0.040774 0.019615 -0.006650 0.020797 -0.505931 0.250396 21 O -0.004104 0.025022 0.000027 -0.001398 -0.102293 0.057379 7 8 9 10 11 12 1 H 0.004543 -0.047623 0.006049 0.002092 0.000263 -0.001249 2 C -0.008830 -0.172760 -0.009727 0.011015 -0.007099 -0.006237 3 H -0.016408 -0.004345 0.001227 -0.000163 0.000391 0.001379 4 H 0.000460 -0.010598 0.001194 -0.000026 -0.000691 -0.000035 5 C 0.024140 -0.171534 -0.004571 0.028010 0.077357 -0.073540 6 C 0.159333 0.511287 0.039433 -0.038742 -0.050922 0.051974 7 H 0.622905 -0.055666 -0.022038 0.026099 -0.021261 -0.051086 8 H -0.055666 0.651565 -0.096597 -0.033245 0.012900 0.008600 9 C -0.022038 -0.096597 5.760474 0.433827 0.398396 -0.109846 10 H 0.026099 -0.033245 0.433827 0.373057 -0.018893 -0.049301 11 H -0.021261 0.012900 0.398396 -0.018893 0.472520 -0.043083 12 C -0.051086 0.008600 -0.109846 -0.049301 -0.043083 6.159540 13 H -0.004163 -0.005678 0.007102 -0.003151 -0.004776 0.398334 14 H -0.004831 -0.006019 0.003502 -0.001838 0.002222 0.391287 15 H -0.006279 0.003638 -0.038852 -0.005283 -0.003760 0.440771 16 C 0.046964 0.040887 -0.024824 0.006175 -0.024857 -0.009588 17 H -0.016989 0.008658 -0.001246 -0.004047 0.005547 0.001693 18 H 0.007165 -0.006355 -0.005334 0.005514 -0.009144 -0.004735 19 H 0.001588 0.009237 0.002147 -0.000239 0.001205 -0.000246 20 O -0.002456 0.014894 0.007437 -0.005724 -0.000635 0.002622 21 O -0.007009 -0.009190 0.004696 -0.013322 -0.023004 0.004085 13 14 15 16 17 18 1 H -0.000101 0.000084 -0.000122 0.006338 -0.003697 0.003284 2 C 0.000082 -0.000210 0.000141 -0.148163 -0.029887 0.037863 3 H 0.000235 0.000110 0.000126 -0.008508 -0.003311 0.000384 4 H -0.000049 0.000092 0.000003 -0.039963 0.000617 -0.001720 5 C -0.005216 0.011811 -0.008324 -0.584510 0.098908 -0.081145 6 C -0.009384 -0.010287 0.003653 -0.086670 -0.006889 -0.064438 7 H -0.004163 -0.004831 -0.006279 0.046964 -0.016989 0.007165 8 H -0.005678 -0.006019 0.003638 0.040887 0.008658 -0.006355 9 C 0.007102 0.003502 -0.038852 -0.024824 -0.001246 -0.005334 10 H -0.003151 -0.001838 -0.005283 0.006175 -0.004047 0.005514 11 H -0.004776 0.002222 -0.003760 -0.024857 0.005547 -0.009144 12 C 0.398334 0.391287 0.440771 -0.009588 0.001693 -0.004735 13 H 0.360871 0.011971 -0.007240 0.002923 0.000086 0.000046 14 H 0.011971 0.346795 -0.006479 -0.001464 0.000127 -0.000186 15 H -0.007240 -0.006479 0.365647 -0.000502 -0.000081 -0.000405 16 C 0.002923 -0.001464 -0.000502 6.781897 0.316818 0.410521 17 H 0.000086 0.000127 -0.000081 0.316818 0.377200 -0.021159 18 H 0.000046 -0.000186 -0.000405 0.410521 -0.021159 0.401987 19 H 0.000085 -0.000192 0.000036 0.535922 -0.004049 -0.021499 20 O -0.000108 -0.001542 0.001071 0.086874 -0.012157 0.000680 21 O 0.000925 0.000277 0.000230 -0.019944 -0.003675 0.002139 19 20 21 1 H -0.005373 0.040774 -0.004104 2 C -0.047531 0.019615 0.025022 3 H 0.001879 -0.006650 0.000027 4 H -0.016493 0.020797 -0.001398 5 C -0.158739 -0.505931 -0.102293 6 C 0.041432 0.250396 0.057379 7 H 0.001588 -0.002456 -0.007009 8 H 0.009237 0.014894 -0.009190 9 C 0.002147 0.007437 0.004696 10 H -0.000239 -0.005724 -0.013322 11 H 0.001205 -0.000635 -0.023004 12 C -0.000246 0.002622 0.004085 13 H 0.000085 -0.000108 0.000925 14 H -0.000192 -0.001542 0.000277 15 H 0.000036 0.001071 0.000230 16 C 0.535922 0.086874 -0.019944 17 H -0.004049 -0.012157 -0.003675 18 H -0.021499 0.000680 0.002139 19 H 0.473608 -0.000968 0.002233 20 O -0.000968 8.732779 -0.313296 21 O 0.002233 -0.313296 8.814770 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001795 -0.001851 0.002198 -0.002385 0.001047 0.003120 2 C -0.001851 0.056862 -0.005721 0.017194 -0.041760 -0.000939 3 H 0.002198 -0.005721 -0.001491 -0.000830 0.009409 -0.008718 4 H -0.002385 0.017194 -0.000830 0.008030 -0.022417 0.000588 5 C 0.001047 -0.041760 0.009409 -0.022417 -0.075520 0.111971 6 C 0.003120 -0.000939 -0.008718 0.000588 0.111971 -0.106201 7 H -0.000397 0.003253 0.002459 0.000196 -0.037565 0.056199 8 H 0.001267 -0.015932 -0.000257 -0.002216 0.007348 -0.029089 9 C -0.000139 -0.006378 0.000546 -0.001076 0.009230 -0.020967 10 H -0.000099 -0.000887 0.000172 -0.000216 -0.007878 0.001076 11 H -0.000101 -0.002703 0.000062 -0.000341 0.001958 -0.012357 12 C 0.000142 0.001158 -0.000198 0.000225 0.007578 0.002129 13 H 0.000063 0.000071 -0.000037 -0.000014 0.001037 -0.000843 14 H 0.000025 0.000204 0.000015 0.000018 -0.000603 0.000997 15 H 0.000006 -0.000010 -0.000044 0.000027 0.001852 -0.000373 16 C -0.000301 -0.001895 0.002705 0.000619 0.010031 0.035686 17 H 0.000005 -0.002753 -0.000426 -0.000999 -0.001050 -0.005047 18 H 0.000016 0.004149 0.000325 0.001239 -0.002220 0.011261 19 H 0.000205 -0.002499 -0.000528 -0.000516 0.001670 -0.002286 20 O -0.001946 0.008615 0.000602 0.006408 -0.020267 -0.036393 21 O 0.000110 0.000767 0.000121 -0.000862 0.040788 -0.000310 7 8 9 10 11 12 1 H -0.000397 0.001267 -0.000139 -0.000099 -0.000101 0.000142 2 C 0.003253 -0.015932 -0.006378 -0.000887 -0.002703 0.001158 3 H 0.002459 -0.000257 0.000546 0.000172 0.000062 -0.000198 4 H 0.000196 -0.002216 -0.001076 -0.000216 -0.000341 0.000225 5 C -0.037565 0.007348 0.009230 -0.007878 0.001958 0.007578 6 C 0.056199 -0.029089 -0.020967 0.001076 -0.012357 0.002129 7 H -0.031944 0.006054 0.006850 -0.002597 0.002251 0.003248 8 H 0.006054 0.020883 0.010381 0.005131 0.005217 -0.008352 9 C 0.006850 0.010381 0.012708 0.005592 0.002745 -0.011163 10 H -0.002597 0.005131 0.005592 0.002216 0.003847 -0.002533 11 H 0.002251 0.005217 0.002745 0.003847 0.014275 -0.010330 12 C 0.003248 -0.008352 -0.011163 -0.002533 -0.010330 0.014487 13 H 0.000502 -0.002034 -0.003330 -0.000977 -0.002055 0.003807 14 H -0.000016 -0.001179 -0.000614 -0.000808 -0.000940 0.001429 15 H 0.000872 -0.000305 -0.000045 0.001070 -0.000018 -0.001170 16 C -0.011251 -0.000420 -0.002222 -0.003150 0.000849 0.001951 17 H 0.002209 0.000574 0.000727 0.000498 0.000612 -0.000572 18 H -0.001771 -0.002133 -0.001334 -0.002339 -0.002856 0.001620 19 H 0.000166 0.000124 0.000558 0.000157 0.000096 0.000038 20 O 0.002329 0.020501 0.006877 0.007175 0.003384 -0.003980 21 O 0.001507 -0.011689 -0.008732 -0.007140 -0.004276 0.003166 13 14 15 16 17 18 1 H 0.000063 0.000025 0.000006 -0.000301 0.000005 0.000016 2 C 0.000071 0.000204 -0.000010 -0.001895 -0.002753 0.004149 3 H -0.000037 0.000015 -0.000044 0.002705 -0.000426 0.000325 4 H -0.000014 0.000018 0.000027 0.000619 -0.000999 0.001239 5 C 0.001037 -0.000603 0.001852 0.010031 -0.001050 -0.002220 6 C -0.000843 0.000997 -0.000373 0.035686 -0.005047 0.011261 7 H 0.000502 -0.000016 0.000872 -0.011251 0.002209 -0.001771 8 H -0.002034 -0.001179 -0.000305 -0.000420 0.000574 -0.002133 9 C -0.003330 -0.000614 -0.000045 -0.002222 0.000727 -0.001334 10 H -0.000977 -0.000808 0.001070 -0.003150 0.000498 -0.002339 11 H -0.002055 -0.000940 -0.000018 0.000849 0.000612 -0.002856 12 C 0.003807 0.001429 -0.001170 0.001951 -0.000572 0.001620 13 H 0.002755 0.000994 -0.000909 0.000289 -0.000061 0.000269 14 H 0.000994 -0.000024 0.000077 0.000120 -0.000028 0.000107 15 H -0.000909 0.000077 -0.001023 0.000221 -0.000037 0.000124 16 C 0.000289 0.000120 0.000221 -0.026267 0.007434 -0.006266 17 H -0.000061 -0.000028 -0.000037 0.007434 -0.002569 0.000499 18 H 0.000269 0.000107 0.000124 -0.006266 0.000499 0.001417 19 H 0.000000 0.000005 0.000001 0.002118 0.000178 0.000193 20 O -0.000449 -0.000426 -0.000315 -0.008395 0.000194 0.001673 21 O 0.000252 0.000660 0.000048 -0.006198 0.001037 -0.007283 19 20 21 1 H 0.000205 -0.001946 0.000110 2 C -0.002499 0.008615 0.000767 3 H -0.000528 0.000602 0.000121 4 H -0.000516 0.006408 -0.000862 5 C 0.001670 -0.020267 0.040788 6 C -0.002286 -0.036393 -0.000310 7 H 0.000166 0.002329 0.001507 8 H 0.000124 0.020501 -0.011689 9 C 0.000558 0.006877 -0.008732 10 H 0.000157 0.007175 -0.007140 11 H 0.000096 0.003384 -0.004276 12 C 0.000038 -0.003980 0.003166 13 H 0.000000 -0.000449 0.000252 14 H 0.000005 -0.000426 0.000660 15 H 0.000001 -0.000315 0.000048 16 C 0.002118 -0.008395 -0.006198 17 H 0.000178 0.000194 0.001037 18 H 0.000193 0.001673 -0.007283 19 H -0.000354 -0.002742 0.002412 20 O -0.002742 0.496218 -0.175833 21 O 0.002412 -0.175833 0.864810 Mulliken charges and spin densities: 1 2 1 H 0.229522 -0.000810 2 C -1.460882 0.008943 3 H 0.273847 0.000364 4 H 0.262182 0.002673 5 C 2.099913 -0.005360 6 C -0.732727 -0.000497 7 H 0.323820 0.002553 8 H 0.357943 0.003874 9 C -0.352447 0.000213 10 H 0.288185 -0.001691 11 H 0.237320 -0.000681 12 C -1.111339 0.002678 13 H 0.257203 -0.000670 14 H 0.264772 0.000013 15 H 0.262009 0.000048 16 C -1.286326 -0.004345 17 H 0.297532 0.000427 18 H 0.346536 -0.003310 19 H 0.185955 -0.001005 20 O -0.328473 0.303229 21 O -0.414546 0.693354 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.695331 0.011169 5 C 2.099913 -0.005360 6 C -0.050965 0.005930 9 C 0.173059 -0.002159 12 C -0.327355 0.002069 16 C -0.456303 -0.008233 20 O -0.328473 0.303229 21 O -0.414546 0.693354 APT charges: 1 1 H 0.004502 2 C -0.009039 3 H 0.007121 4 H -0.004199 5 C 0.432244 6 C 0.025175 7 H -0.023287 8 H -0.024245 9 C 0.065707 10 H -0.006968 11 H -0.032003 12 C 0.082063 13 H -0.025510 14 H -0.021599 15 H -0.028092 16 C -0.042828 17 H 0.014951 18 H 0.028125 19 H -0.003486 20 O -0.292560 21 O -0.146072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.001616 5 C 0.432244 6 C -0.022357 9 C 0.026736 12 C 0.006862 16 C -0.003237 20 O -0.292560 21 O -0.146072 Electronic spatial extent (au): = 1171.5319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4332 Y= -2.6850 Z= 0.9251 Tot= 2.8727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2483 YY= -54.3274 ZZ= -50.5852 XY= -3.1192 XZ= 1.2154 YZ= 1.1176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4720 YY= -2.6071 ZZ= 1.1351 XY= -3.1192 XZ= 1.2154 YZ= 1.1176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6450 YYY= -0.5468 ZZZ= -3.9591 XYY= -1.3968 XXY= 2.7018 XXZ= 1.5163 XZZ= 1.6521 YZZ= 1.7970 YYZ= 2.2152 XYZ= 2.1663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.2108 YYYY= -380.5635 ZZZZ= -239.0509 XXXY= 0.1654 XXXZ= -4.4773 YYYX= -0.5580 YYYZ= -3.5854 ZZZX= -2.9328 ZZZY= -1.4138 XXYY= -222.8038 XXZZ= -199.9794 YYZZ= -101.7004 XXYZ= 1.5040 YYXZ= -0.5338 ZZXY= 0.9594 N-N= 4.139151194293D+02 E-N=-1.729924835438D+03 KE= 3.844808913968D+02 Exact polarizability: 90.699 -2.107 85.857 0.445 2.053 76.380 Approx polarizability: 85.563 -1.387 95.438 -1.125 1.872 85.439 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.51799 -0.18483 -0.17278 2 C(13) 0.00046 0.51458 0.18361 0.17164 3 H(1) -0.00018 -0.79681 -0.28432 -0.26579 4 H(1) -0.00003 -0.13473 -0.04808 -0.04494 5 C(13) -0.00939 -10.55656 -3.76684 -3.52129 6 C(13) 0.01042 11.71959 4.18184 3.90923 7 H(1) 0.00108 4.84264 1.72798 1.61533 8 H(1) -0.00003 -0.11959 -0.04267 -0.03989 9 C(13) 0.00117 1.31766 0.47017 0.43952 10 H(1) 0.00067 3.00231 1.07130 1.00146 11 H(1) -0.00004 -0.20049 -0.07154 -0.06688 12 C(13) 0.00163 1.82834 0.65240 0.60987 13 H(1) 0.00001 0.05343 0.01906 0.01782 14 H(1) -0.00001 -0.05511 -0.01966 -0.01838 15 H(1) 0.00000 0.00873 0.00311 0.00291 16 C(13) 0.00099 1.11228 0.39689 0.37102 17 H(1) -0.00047 -2.09297 -0.74682 -0.69814 18 H(1) -0.00015 -0.67966 -0.24252 -0.22671 19 H(1) -0.00002 -0.10853 -0.03873 -0.03620 20 O(17) 0.04101 -24.86204 -8.87139 -8.29308 21 O(17) 0.04012 -24.31902 -8.67763 -8.11195 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003899 0.007012 -0.003113 2 Atom -0.005685 0.011477 -0.005793 3 Atom -0.002320 0.004524 -0.002203 4 Atom 0.000074 0.004863 -0.004938 5 Atom -0.003802 0.009218 -0.005416 6 Atom 0.016504 -0.001626 -0.014878 7 Atom -0.001177 0.004165 -0.002988 8 Atom 0.000555 0.002340 -0.002895 9 Atom 0.004347 0.001098 -0.005444 10 Atom 0.014429 -0.005270 -0.009159 11 Atom 0.001788 -0.001632 -0.000156 12 Atom 0.004386 -0.001847 -0.002539 13 Atom 0.001262 -0.000066 -0.001196 14 Atom 0.002202 -0.000949 -0.001253 15 Atom 0.002217 -0.000972 -0.001245 16 Atom -0.011601 -0.001674 0.013275 17 Atom -0.003199 0.001457 0.001742 18 Atom -0.007140 -0.003508 0.010648 19 Atom -0.002977 -0.001300 0.004277 20 Atom 1.122523 -0.816926 -0.305597 21 Atom 2.045684 -1.483397 -0.562287 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002143 -0.000612 0.004057 2 Atom -0.002560 0.000422 0.001034 3 Atom -0.001007 0.000226 -0.001116 4 Atom -0.006653 0.000534 -0.000698 5 Atom 0.003578 -0.001594 -0.008159 6 Atom 0.018228 -0.003320 -0.001899 7 Atom 0.003075 -0.000662 -0.002026 8 Atom 0.007350 0.003577 0.003516 9 Atom 0.008315 -0.004415 -0.003532 10 Atom 0.006014 -0.004248 -0.001221 11 Atom 0.002907 -0.003926 -0.002040 12 Atom 0.002348 0.000440 0.000066 13 Atom 0.001498 -0.000374 -0.000258 14 Atom 0.001529 0.000878 0.000333 15 Atom 0.000673 -0.000526 -0.000037 16 Atom 0.000217 0.001548 -0.006120 17 Atom 0.000553 -0.000412 -0.004396 18 Atom 0.001222 -0.003670 -0.007968 19 Atom -0.003370 0.004842 -0.006198 20 Atom 0.172838 1.023349 0.038184 21 Atom 0.291879 1.797006 0.128812 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.451 -0.875 -0.818 -0.3887 -0.3671 0.8451 1 H(1) Bbb -0.0042 -2.258 -0.806 -0.753 0.9051 0.0193 0.4247 Bcc 0.0088 4.709 1.680 1.571 -0.1722 0.9300 0.3248 Baa -0.0065 -0.876 -0.313 -0.292 0.7569 0.1442 -0.6374 2 C(13) Bbb -0.0054 -0.721 -0.257 -0.241 0.6378 0.0497 0.7686 Bcc 0.0119 1.597 0.570 0.533 -0.1425 0.9883 0.0543 Baa -0.0025 -1.334 -0.476 -0.445 0.8760 0.0494 -0.4797 3 H(1) Bbb -0.0024 -1.255 -0.448 -0.418 0.4608 0.2076 0.8629 Bcc 0.0049 2.589 0.924 0.864 -0.1422 0.9770 -0.1591 Baa -0.0050 -2.664 -0.951 -0.889 -0.1082 -0.0026 0.9941 4 H(1) Bbb -0.0046 -2.454 -0.876 -0.818 0.8116 0.5773 0.0898 Bcc 0.0096 5.118 1.826 1.707 -0.5741 0.8165 -0.0603 Baa -0.0091 -1.216 -0.434 -0.405 -0.0006 0.4077 0.9131 5 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.9760 -0.1988 0.0894 Bcc 0.0137 1.843 0.658 0.615 0.2180 0.8912 -0.3978 Baa -0.0152 -2.043 -0.729 -0.681 0.1054 -0.0024 0.9944 6 C(13) Bbb -0.0129 -1.733 -0.618 -0.578 -0.5212 0.8515 0.0573 Bcc 0.0281 3.776 1.347 1.259 0.8469 0.5243 -0.0885 Baa -0.0035 -1.889 -0.674 -0.630 -0.1224 0.2978 0.9468 7 H(1) Bbb -0.0025 -1.346 -0.480 -0.449 0.9091 -0.3491 0.2273 Bcc 0.0061 3.235 1.154 1.079 0.3982 0.8885 -0.2280 Baa -0.0060 -3.222 -1.150 -1.075 0.7774 -0.5856 -0.2295 8 H(1) Bbb -0.0047 -2.484 -0.886 -0.829 -0.0423 -0.4128 0.9099 Bcc 0.0107 5.706 2.036 1.903 0.6276 0.6976 0.3457 Baa -0.0072 -0.964 -0.344 -0.322 0.2605 0.1454 0.9545 9 C(13) Bbb -0.0057 -0.771 -0.275 -0.257 -0.6217 0.7816 0.0507 Bcc 0.0129 1.736 0.619 0.579 0.7386 0.6066 -0.2940 Baa -0.0099 -5.287 -1.887 -1.764 0.1589 0.0534 0.9859 10 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 -0.2722 0.9622 -0.0083 Bcc 0.0169 9.001 3.212 3.003 0.9490 0.2670 -0.1674 Baa -0.0034 -1.804 -0.644 -0.602 0.6662 -0.6150 0.4218 11 H(1) Bbb -0.0030 -1.623 -0.579 -0.541 0.1731 0.6777 0.7147 Bcc 0.0064 3.427 1.223 1.143 0.7254 0.4031 -0.5579 Baa -0.0027 -0.360 -0.128 -0.120 -0.2948 0.7856 0.5440 12 C(13) Bbb -0.0025 -0.337 -0.120 -0.113 0.1276 -0.5318 0.8372 Bcc 0.0052 0.697 0.249 0.233 0.9470 0.3162 0.0565 Baa -0.0013 -0.670 -0.239 -0.223 0.0758 0.1196 0.9899 13 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 -0.5510 0.8324 -0.0584 Bcc 0.0023 1.225 0.437 0.409 0.8310 0.5411 -0.1290 Baa -0.0016 -0.839 -0.300 -0.280 -0.4046 0.8973 0.1766 14 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 -0.1276 -0.2467 0.9607 Bcc 0.0030 1.616 0.576 0.539 0.9055 0.3661 0.2143 Baa -0.0013 -0.714 -0.255 -0.238 0.1877 -0.2485 0.9503 15 H(1) Bbb -0.0011 -0.581 -0.207 -0.194 -0.1491 0.9491 0.2776 Bcc 0.0024 1.295 0.462 0.432 0.9708 0.1938 -0.1411 Baa -0.0117 -1.575 -0.562 -0.525 0.9945 -0.0691 -0.0784 16 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 0.0913 0.9400 0.3287 Bcc 0.0155 2.084 0.744 0.695 0.0510 -0.3341 0.9412 Baa -0.0033 -1.747 -0.624 -0.583 0.9714 -0.2125 -0.1064 17 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.2260 0.6876 0.6900 Bcc 0.0060 3.227 1.151 1.076 -0.0734 -0.6943 0.7159 Baa -0.0080 -4.257 -1.519 -1.420 0.9048 0.2970 0.3053 18 H(1) Bbb -0.0069 -3.693 -1.318 -1.232 -0.3896 0.8666 0.3116 Bcc 0.0149 7.950 2.837 2.652 -0.1721 -0.4009 0.8998 Baa -0.0056 -2.994 -1.068 -0.999 0.7863 0.6178 0.0022 19 H(1) Bbb -0.0052 -2.772 -0.989 -0.925 -0.4764 0.6041 0.6388 Bcc 0.0108 5.766 2.057 1.923 0.3933 -0.5033 0.7694 Baa -0.8803 63.699 22.729 21.248 -0.3851 0.6634 0.6415 20 O(17) Bbb -0.7878 57.001 20.339 19.014 0.2613 0.7451 -0.6137 Bcc 1.6681 -120.700 -43.069 -40.261 0.8851 0.0686 0.4603 Baa -1.5148 109.612 39.112 36.563 -0.2568 0.8955 0.3634 21 O(17) Bbb -1.4698 106.357 37.951 35.477 -0.3797 -0.4393 0.8142 Bcc 2.9847 -215.969 -77.063 -72.040 0.8887 0.0711 0.4528 --------------------------------------------------------------------------------- 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 --- -7.4180 -0.0010 -0.0005 0.0012 5.1416 9.6561 Low frequencies --- 64.5616 81.7804 117.8268 Diagonal vibrational polarizability: 5.6898021 2.8299195 3.0017303 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 -- 64.5223 81.7801 117.8163 Red. masses -- 1.8062 2.8694 5.5598 Frc consts -- 0.0044 0.0113 0.0455 IR Inten -- 0.1851 0.1123 2.0156 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.08 0.04 0.00 -0.03 0.01 -0.03 0.03 -0.06 2 6 0.00 -0.02 0.03 -0.03 -0.03 0.01 0.03 -0.02 -0.06 3 1 0.02 0.01 0.09 -0.09 -0.02 0.01 0.05 -0.04 -0.10 4 1 0.00 0.00 -0.01 -0.02 -0.09 0.04 0.04 -0.03 -0.11 5 6 0.01 0.01 0.00 0.01 0.02 -0.02 0.06 -0.04 0.04 6 6 0.01 0.04 -0.06 0.01 0.12 -0.12 0.04 -0.02 0.12 7 1 0.03 -0.04 -0.27 -0.04 0.09 -0.22 0.01 0.04 0.27 8 1 0.01 0.27 -0.07 0.05 0.21 -0.13 0.03 -0.19 0.13 9 6 0.00 -0.09 0.15 -0.01 0.08 -0.09 0.07 0.10 -0.04 10 1 0.03 0.00 0.45 -0.15 0.06 -0.23 0.15 0.05 -0.14 11 1 -0.05 -0.40 0.16 0.14 0.21 -0.10 0.01 0.22 -0.04 12 6 0.01 0.05 -0.03 -0.02 -0.12 0.16 0.07 0.17 -0.10 13 1 -0.01 -0.06 -0.36 0.12 -0.08 0.37 -0.05 0.23 0.00 14 1 0.05 0.40 -0.03 -0.17 -0.31 0.17 0.17 0.05 -0.11 15 1 0.00 -0.08 0.16 -0.03 -0.12 0.15 0.10 0.29 -0.25 16 6 -0.04 0.01 0.00 -0.07 -0.06 0.02 0.17 -0.10 0.04 17 1 -0.15 0.06 0.02 -0.32 0.00 -0.01 0.19 -0.11 0.04 18 1 0.02 0.08 -0.05 0.07 0.06 -0.04 0.20 -0.10 0.09 19 1 -0.03 -0.09 0.05 -0.05 -0.29 0.12 0.18 -0.12 -0.03 20 8 0.08 -0.01 0.01 0.19 0.02 0.08 0.04 -0.01 0.10 21 8 -0.07 0.00 -0.10 -0.08 0.00 -0.06 -0.43 -0.08 -0.07 4 5 6 A A A Frequencies -- 179.8555 209.1088 240.4910 Red. masses -- 2.7559 1.0477 1.2069 Frc consts -- 0.0525 0.0270 0.0411 IR Inten -- 0.3264 0.0020 0.3125 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.01 0.04 0.31 0.32 -0.08 -0.18 -0.33 0.12 2 6 0.17 0.06 0.05 0.01 -0.01 0.01 0.00 -0.03 0.05 3 1 0.26 0.05 0.06 -0.32 -0.12 -0.31 0.21 0.08 0.33 4 1 0.12 0.21 0.13 0.01 -0.23 0.41 0.00 0.12 -0.22 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.02 -0.11 -0.10 0.00 0.01 -0.02 0.00 0.02 -0.05 7 1 0.01 -0.11 -0.11 -0.01 0.01 -0.03 -0.03 0.02 -0.08 8 1 0.03 -0.08 -0.10 0.01 0.02 -0.02 0.03 0.05 -0.06 9 6 0.11 -0.04 -0.05 0.00 0.00 0.00 0.00 0.03 -0.05 10 1 0.18 -0.06 -0.07 0.00 0.01 0.01 -0.02 0.02 -0.07 11 1 0.21 -0.03 -0.06 0.01 -0.02 0.00 0.03 0.04 -0.05 12 6 0.00 0.15 0.13 -0.01 0.01 0.02 -0.02 0.01 0.02 13 1 -0.13 0.22 0.22 0.02 -0.02 -0.03 0.09 -0.07 -0.13 14 1 -0.13 0.11 0.14 -0.06 0.08 0.03 -0.14 0.20 0.04 15 1 0.17 0.32 0.18 0.00 -0.03 0.10 -0.01 -0.11 0.23 16 6 -0.16 -0.02 -0.01 -0.01 0.02 0.00 0.03 0.02 -0.02 17 1 -0.28 0.00 -0.03 0.31 -0.10 -0.03 0.39 -0.12 -0.05 18 1 -0.15 0.02 -0.09 -0.24 -0.18 0.08 -0.22 -0.20 0.09 19 1 -0.17 -0.09 0.12 -0.06 0.34 -0.06 -0.02 0.37 -0.12 20 8 -0.09 -0.01 -0.03 0.02 -0.01 0.00 0.01 0.00 0.01 21 8 -0.04 -0.02 0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.05 7 8 9 A A A Frequencies -- 248.8358 295.6721 322.4241 Red. masses -- 1.1087 2.6922 2.7140 Frc consts -- 0.0404 0.1387 0.1662 IR Inten -- 0.0282 1.4217 0.3971 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.08 0.02 -0.05 0.13 -0.06 -0.12 -0.04 0.00 2 6 0.00 0.00 0.00 0.07 0.13 -0.08 -0.04 0.00 -0.02 3 1 0.05 0.02 0.07 0.34 0.08 -0.07 0.01 0.02 0.03 4 1 0.00 0.04 -0.07 0.04 0.35 -0.23 -0.03 0.02 -0.10 5 6 0.00 0.01 -0.01 -0.01 0.00 0.04 -0.02 0.00 0.00 6 6 0.00 0.02 -0.03 -0.03 -0.04 0.10 0.01 0.08 0.03 7 1 0.01 -0.03 -0.15 0.02 0.00 0.25 -0.06 0.08 0.01 8 1 0.00 0.14 -0.04 -0.07 -0.20 0.12 -0.05 0.12 0.04 9 6 -0.02 -0.05 0.05 -0.08 0.00 0.00 0.11 0.12 0.09 10 1 0.00 -0.02 0.14 -0.05 -0.03 -0.06 0.09 0.12 0.08 11 1 -0.04 -0.14 0.06 -0.11 0.08 0.00 0.08 0.10 0.09 12 6 -0.02 0.01 0.00 -0.09 0.02 0.00 0.23 -0.06 -0.01 13 1 -0.26 0.20 0.38 -0.08 -0.01 -0.08 0.38 -0.09 -0.01 14 1 0.17 -0.43 -0.02 -0.14 0.12 0.01 0.37 -0.14 -0.03 15 1 0.03 0.32 -0.42 -0.08 -0.02 0.10 0.05 -0.19 -0.14 16 6 0.00 0.01 -0.01 -0.06 -0.13 0.07 -0.16 -0.08 0.03 17 1 0.20 -0.07 -0.03 0.12 -0.28 -0.06 -0.04 -0.22 -0.12 18 1 -0.15 -0.12 0.05 -0.25 -0.30 0.19 -0.37 -0.25 0.10 19 1 -0.03 0.21 -0.05 -0.11 0.08 0.12 -0.22 0.12 0.17 20 8 0.03 0.00 0.01 0.11 -0.03 0.05 -0.10 -0.02 -0.05 21 8 0.00 0.00 0.00 0.08 0.05 -0.17 -0.01 0.01 -0.05 10 11 12 A A A Frequencies -- 350.4042 383.2344 412.2037 Red. masses -- 2.5433 3.4129 2.4267 Frc consts -- 0.1840 0.2953 0.2429 IR Inten -- 0.9863 3.2447 0.5923 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.00 0.11 0.23 0.17 -0.10 0.26 -0.29 0.09 2 6 0.10 0.04 0.14 0.16 0.08 -0.08 0.06 -0.07 0.09 3 1 0.09 0.04 0.14 0.36 -0.02 -0.19 -0.09 0.05 0.26 4 1 0.06 0.12 0.32 0.10 0.31 -0.02 0.05 -0.11 0.26 5 6 -0.01 0.01 0.02 0.01 -0.06 -0.04 0.02 0.04 -0.16 6 6 -0.03 0.11 -0.05 -0.06 0.11 0.04 -0.03 -0.02 0.10 7 1 -0.12 0.05 -0.24 -0.14 0.11 0.01 0.11 0.08 0.41 8 1 0.04 0.31 -0.07 -0.13 0.15 0.05 -0.24 -0.33 0.14 9 6 -0.07 0.06 0.01 -0.09 0.13 0.08 -0.04 0.02 0.07 10 1 -0.12 0.09 0.05 -0.15 0.14 0.09 -0.04 0.02 0.06 11 1 -0.06 0.01 0.01 -0.14 0.11 0.09 -0.09 0.04 0.07 12 6 -0.05 -0.02 -0.02 -0.03 -0.03 -0.02 -0.02 0.00 -0.01 13 1 0.00 -0.02 0.01 0.08 -0.05 -0.02 -0.03 -0.01 -0.03 14 1 -0.01 -0.06 -0.02 0.09 -0.07 -0.03 0.06 -0.01 -0.02 15 1 -0.10 -0.05 -0.06 -0.16 -0.12 -0.12 -0.06 -0.02 -0.07 16 6 0.14 -0.16 0.03 -0.04 0.12 -0.06 -0.05 -0.08 -0.15 17 1 0.11 -0.22 -0.08 -0.13 0.23 0.08 -0.12 -0.14 -0.28 18 1 0.29 -0.15 0.24 -0.03 0.20 -0.26 -0.07 -0.12 -0.08 19 1 0.19 -0.34 -0.06 -0.05 0.11 -0.02 -0.06 -0.13 -0.03 20 8 -0.13 -0.03 -0.07 0.05 -0.13 -0.02 0.09 0.11 -0.06 21 8 0.02 0.01 -0.05 -0.01 -0.22 0.10 -0.03 0.03 0.05 13 14 15 A A A Frequencies -- 515.2300 566.6850 748.6797 Red. masses -- 2.8999 3.7410 1.2003 Frc consts -- 0.4536 0.7078 0.3964 IR Inten -- 1.7211 5.9651 1.7381 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.04 -0.03 -0.17 0.23 0.09 -0.01 0.03 0.01 2 6 0.03 -0.08 -0.06 -0.18 0.24 0.09 -0.01 0.01 0.01 3 1 -0.11 -0.05 -0.05 -0.21 0.26 0.11 0.00 0.00 -0.01 4 1 0.11 -0.31 -0.21 -0.18 0.23 0.09 -0.02 0.02 0.02 5 6 0.20 0.08 0.03 -0.06 0.21 -0.04 0.00 -0.01 0.01 6 6 0.16 0.10 0.06 0.03 0.00 -0.02 -0.02 -0.04 0.05 7 1 0.21 0.08 0.02 0.22 0.03 0.16 0.00 -0.20 -0.34 8 1 0.22 0.10 0.05 0.00 -0.20 0.00 -0.02 0.37 0.02 9 6 -0.05 -0.02 -0.02 0.05 -0.08 -0.03 0.00 -0.04 0.06 10 1 -0.13 0.00 0.01 0.06 -0.07 0.01 -0.02 -0.21 -0.47 11 1 -0.13 -0.01 -0.02 0.10 -0.11 -0.04 0.07 0.52 0.04 12 6 -0.12 0.01 0.00 0.04 0.01 0.01 0.00 -0.01 0.01 13 1 -0.21 0.04 0.02 -0.03 0.02 0.01 -0.17 -0.03 -0.18 14 1 -0.21 0.04 0.01 0.01 0.02 0.01 0.21 0.16 -0.01 15 1 -0.01 0.09 0.07 0.11 0.07 0.03 0.00 0.05 -0.08 16 6 -0.04 0.00 0.12 0.01 -0.01 0.01 0.00 0.00 -0.01 17 1 -0.20 -0.10 -0.10 -0.03 -0.17 -0.26 -0.02 -0.02 -0.03 18 1 -0.22 -0.10 0.08 0.15 -0.07 0.34 -0.02 -0.02 0.00 19 1 -0.10 0.01 0.51 0.06 -0.22 -0.02 -0.01 0.00 0.03 20 8 -0.05 0.01 -0.15 0.08 -0.08 -0.09 0.03 0.03 -0.05 21 8 -0.02 -0.06 0.03 -0.01 -0.20 0.05 -0.01 -0.01 0.01 16 17 18 A A A Frequencies -- 763.8051 841.2036 878.4042 Red. masses -- 4.2248 2.2822 1.4396 Frc consts -- 1.4522 0.9515 0.6545 IR Inten -- 4.2013 5.1303 0.4311 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.07 -0.02 -0.07 0.24 0.05 0.10 0.02 -0.03 2 6 0.01 -0.05 -0.01 -0.09 0.03 0.07 -0.01 -0.04 0.00 3 1 0.17 -0.15 -0.14 0.17 -0.11 -0.10 0.18 -0.11 -0.07 4 1 -0.01 0.07 -0.05 -0.15 0.29 0.07 -0.08 0.18 0.05 5 6 -0.06 -0.09 0.03 -0.03 -0.15 0.09 -0.06 -0.05 0.01 6 6 -0.17 -0.11 -0.09 0.09 0.04 0.13 0.05 0.13 -0.03 7 1 -0.28 -0.04 0.05 -0.05 -0.02 -0.11 0.10 0.24 0.29 8 1 -0.20 -0.24 -0.08 0.27 0.23 0.10 -0.01 -0.23 0.00 9 6 -0.01 0.04 -0.01 0.02 -0.01 -0.05 0.01 -0.06 0.00 10 1 0.11 0.08 0.19 0.11 0.04 0.15 -0.34 -0.02 -0.11 11 1 0.05 -0.21 0.00 -0.26 -0.16 -0.03 0.22 0.05 -0.02 12 6 0.03 0.02 0.01 0.00 0.00 -0.04 0.03 -0.05 0.03 13 1 0.23 -0.01 0.06 0.08 0.05 0.18 -0.40 -0.02 -0.18 14 1 0.06 -0.10 0.00 -0.36 -0.10 0.00 0.20 0.22 0.01 15 1 -0.12 -0.12 -0.05 0.16 0.03 0.20 0.21 0.21 -0.05 16 6 0.04 0.03 0.26 -0.02 -0.07 -0.11 -0.03 -0.02 0.03 17 1 0.11 0.03 0.32 -0.01 0.04 0.06 0.10 0.05 0.20 18 1 0.10 0.04 0.34 -0.07 -0.01 -0.31 0.07 0.05 0.01 19 1 0.06 0.00 0.16 -0.04 0.03 -0.16 0.00 0.02 -0.18 20 8 0.13 0.17 -0.25 0.04 0.08 -0.09 0.00 0.02 -0.02 21 8 -0.03 -0.02 0.06 -0.01 0.00 0.02 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 924.6167 953.0503 982.2884 Red. masses -- 1.8516 1.3914 1.7034 Frc consts -- 0.9327 0.7446 0.9684 IR Inten -- 2.3077 1.1444 1.7530 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.20 -0.08 -0.21 0.30 0.04 0.32 -0.22 -0.11 2 6 0.04 -0.07 -0.07 0.05 -0.09 0.05 -0.03 -0.05 -0.07 3 1 0.09 -0.03 0.02 0.23 -0.31 -0.29 0.12 -0.01 0.06 4 1 0.00 0.03 0.08 0.08 -0.04 -0.25 -0.13 0.19 0.19 5 6 -0.06 0.07 -0.05 -0.04 0.04 0.06 -0.09 0.03 -0.06 6 6 -0.09 0.06 0.10 0.01 -0.01 0.00 0.12 0.00 0.03 7 1 -0.05 -0.01 -0.09 0.04 -0.01 0.00 0.38 -0.08 -0.07 8 1 -0.17 0.26 0.09 0.06 -0.01 0.00 0.09 0.09 0.02 9 6 -0.02 -0.09 -0.06 0.00 0.01 0.00 0.06 0.02 0.04 10 1 0.04 -0.09 -0.05 0.03 0.00 0.01 0.29 -0.04 -0.02 11 1 -0.31 -0.04 -0.05 0.04 0.00 0.00 0.01 0.11 0.04 12 6 0.12 -0.01 -0.04 -0.01 0.01 0.00 -0.10 0.03 -0.03 13 1 0.02 0.09 0.18 0.03 -0.01 -0.01 0.17 -0.02 0.03 14 1 -0.33 -0.01 0.01 0.04 -0.01 0.00 -0.10 -0.15 -0.03 15 1 0.46 0.18 0.29 -0.07 -0.04 -0.03 -0.30 -0.18 -0.06 16 6 0.00 0.05 0.05 -0.06 0.08 -0.07 -0.06 0.01 0.07 17 1 -0.01 -0.05 -0.10 0.03 -0.17 -0.40 0.13 0.03 0.20 18 1 0.05 0.00 0.25 0.13 -0.02 0.43 0.15 0.08 0.22 19 1 0.02 -0.07 0.04 0.03 -0.24 -0.24 0.00 -0.04 -0.26 20 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1026.5290 1065.9308 1097.5326 Red. masses -- 1.2791 2.4346 1.4247 Frc consts -- 0.7942 1.6298 1.0111 IR Inten -- 0.2931 0.4254 2.1145 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.01 -0.07 -0.04 -0.01 0.01 0.14 -0.31 -0.06 2 6 -0.08 -0.06 -0.01 0.01 0.02 0.00 0.02 0.04 -0.09 3 1 0.29 -0.14 -0.04 -0.07 0.05 0.02 -0.19 0.21 0.19 4 1 -0.22 0.39 0.19 0.03 -0.05 -0.01 0.04 -0.14 0.12 5 6 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 -0.03 0.05 6 6 -0.02 0.00 0.00 -0.07 0.04 0.04 0.03 -0.05 0.07 7 1 -0.03 0.00 0.00 -0.39 0.11 0.06 -0.34 -0.04 -0.09 8 1 0.14 -0.04 -0.01 -0.23 0.12 0.05 0.46 0.06 0.02 9 6 0.00 -0.01 -0.02 0.26 0.04 0.03 -0.02 0.04 -0.06 10 1 0.02 0.00 0.02 0.27 0.05 0.07 -0.19 0.14 0.16 11 1 0.14 -0.08 -0.03 0.36 -0.05 0.03 0.11 -0.20 -0.06 12 6 -0.01 0.01 0.03 -0.15 -0.13 -0.08 0.01 -0.02 0.05 13 1 0.03 -0.03 -0.06 -0.46 -0.06 -0.08 -0.14 -0.04 -0.12 14 1 0.15 0.01 0.01 -0.35 0.01 -0.07 0.22 0.11 0.03 15 1 -0.12 -0.04 -0.09 0.07 0.07 0.02 -0.01 0.06 -0.10 16 6 0.09 0.05 -0.02 0.01 0.03 0.00 -0.04 0.04 -0.02 17 1 -0.21 -0.07 -0.33 -0.04 -0.04 -0.13 0.02 -0.07 -0.16 18 1 -0.19 -0.12 -0.04 -0.03 -0.03 0.08 0.05 -0.01 0.22 19 1 0.01 0.02 0.50 0.01 -0.02 0.12 0.01 -0.12 -0.12 20 8 0.00 -0.01 0.02 0.01 0.00 0.00 0.02 0.02 -0.01 21 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 1124.7255 1202.8556 1242.6613 Red. masses -- 2.1412 2.1707 2.4027 Frc consts -- 1.5959 1.8504 2.1861 IR Inten -- 1.1486 23.0978 5.9510 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 0.01 0.03 0.20 0.00 -0.04 0.17 0.00 2 6 0.06 -0.01 -0.01 -0.01 -0.07 0.05 -0.08 0.02 0.02 3 1 -0.03 0.00 -0.01 0.22 -0.21 -0.16 -0.02 0.06 0.09 4 1 0.10 -0.15 -0.07 -0.04 0.13 -0.12 -0.16 0.29 0.12 5 6 -0.01 0.06 0.05 0.02 0.19 -0.09 0.21 -0.12 -0.13 6 6 -0.11 0.14 0.10 -0.03 -0.10 0.07 0.03 0.02 0.04 7 1 -0.05 0.12 0.07 -0.04 -0.19 -0.19 -0.33 0.05 -0.02 8 1 0.02 0.13 0.09 0.11 0.20 0.03 -0.43 0.15 0.07 9 6 0.04 -0.15 -0.11 0.01 0.10 -0.08 0.00 -0.05 -0.08 10 1 0.33 -0.20 -0.09 -0.03 0.21 0.23 -0.08 0.00 0.02 11 1 0.35 -0.23 -0.13 0.01 -0.23 -0.07 -0.13 -0.11 -0.07 12 6 -0.04 0.08 0.05 0.00 -0.07 0.05 -0.01 0.03 0.05 13 1 0.29 -0.05 -0.09 -0.27 -0.06 -0.13 0.08 -0.03 -0.08 14 1 0.30 -0.11 0.02 0.14 0.17 0.03 0.18 -0.01 0.03 15 1 -0.36 -0.17 -0.16 0.08 0.12 -0.09 -0.13 -0.03 -0.09 16 6 -0.01 -0.06 -0.03 -0.02 -0.09 0.02 -0.08 0.06 0.04 17 1 0.01 0.06 0.15 0.04 0.11 0.35 0.22 -0.08 -0.02 18 1 -0.01 0.03 -0.21 0.07 0.09 -0.23 0.17 0.09 0.32 19 1 -0.03 0.09 -0.10 -0.04 0.18 -0.12 0.01 -0.20 -0.19 20 8 0.00 0.00 -0.02 0.01 -0.05 -0.01 0.00 -0.07 0.00 21 8 0.00 -0.01 0.00 -0.01 0.03 0.02 -0.02 0.08 0.02 28 29 30 A A A Frequencies -- 1267.4968 1280.6396 1304.1318 Red. masses -- 2.1640 4.2402 1.8060 Frc consts -- 2.0483 4.0972 1.8098 IR Inten -- 10.0319 9.0477 6.4887 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.07 -0.10 -0.11 -0.01 0.03 0.10 -0.12 -0.05 2 6 -0.07 -0.04 -0.05 0.05 0.03 0.01 -0.02 0.01 -0.05 3 1 0.21 0.00 0.11 -0.16 0.04 -0.04 0.05 0.08 0.11 4 1 -0.13 0.15 0.15 0.09 -0.09 -0.10 -0.02 -0.05 0.14 5 6 0.17 0.12 0.14 -0.12 -0.01 -0.05 0.05 -0.01 0.15 6 6 -0.07 -0.04 -0.05 0.02 0.01 0.01 -0.06 0.02 -0.06 7 1 -0.41 0.07 0.08 -0.23 0.08 0.06 0.41 -0.02 0.04 8 1 0.21 -0.12 -0.06 0.51 -0.09 -0.03 -0.13 -0.07 -0.04 9 6 0.00 -0.03 0.09 -0.01 -0.04 0.08 -0.02 0.05 -0.02 10 1 -0.20 -0.06 -0.12 -0.29 -0.05 -0.11 0.60 -0.04 0.04 11 1 0.26 0.12 0.07 0.32 0.10 0.06 -0.36 0.00 0.00 12 6 0.01 0.02 -0.07 0.00 0.04 -0.07 0.00 -0.07 0.05 13 1 0.10 0.07 0.14 0.16 0.08 0.14 -0.19 -0.07 -0.09 14 1 -0.22 -0.11 -0.05 -0.17 -0.13 -0.05 0.12 0.17 0.04 15 1 0.05 -0.06 0.14 0.00 -0.09 0.14 0.09 0.11 -0.09 16 6 -0.07 -0.04 -0.03 0.03 -0.01 0.01 -0.01 0.01 -0.02 17 1 0.11 -0.05 0.02 -0.09 0.04 0.03 0.00 -0.06 -0.12 18 1 0.12 0.12 -0.10 -0.04 -0.04 -0.03 -0.04 0.00 -0.08 19 1 -0.03 0.01 -0.33 0.00 0.07 0.13 0.02 -0.07 -0.15 20 8 0.00 0.01 -0.01 0.10 -0.27 -0.13 0.03 -0.08 -0.06 21 8 0.00 -0.01 0.00 -0.08 0.26 0.12 -0.03 0.07 0.04 31 32 33 A A A Frequencies -- 1340.5206 1359.6327 1411.1694 Red. masses -- 1.3969 1.1835 1.3128 Frc consts -- 1.4789 1.2891 1.5404 IR Inten -- 3.2296 1.3695 15.3938 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.06 0.01 -0.02 0.08 0.01 0.15 -0.21 0.03 2 6 -0.01 0.01 0.01 0.00 -0.01 0.03 -0.04 0.05 0.03 3 1 -0.04 0.03 0.03 -0.07 -0.02 -0.03 0.15 -0.12 -0.21 4 1 -0.02 0.04 0.03 -0.01 0.09 -0.09 0.05 -0.19 -0.13 5 6 0.06 -0.07 -0.04 0.01 0.00 -0.09 -0.01 -0.01 -0.04 6 6 -0.08 0.02 0.04 0.00 0.03 -0.02 0.05 0.00 0.01 7 1 0.48 -0.14 -0.10 -0.37 0.14 0.07 -0.17 0.02 -0.05 8 1 0.19 -0.01 0.02 0.53 -0.18 -0.06 -0.11 -0.02 0.02 9 6 -0.10 0.05 0.01 -0.05 -0.01 0.04 -0.05 0.01 0.00 10 1 0.18 0.00 0.02 0.57 -0.16 -0.06 0.18 -0.04 0.00 11 1 0.69 -0.15 -0.03 -0.22 0.13 0.04 0.18 -0.02 -0.01 12 6 0.01 -0.03 -0.05 0.00 -0.03 0.01 -0.02 -0.02 -0.01 13 1 0.02 0.04 0.13 -0.07 -0.02 0.01 0.09 0.00 0.09 14 1 -0.06 0.07 -0.03 0.07 0.07 0.01 0.10 0.07 -0.02 15 1 0.18 0.07 0.10 0.06 0.03 0.02 0.10 0.07 0.07 16 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.02 0.01 0.12 17 1 0.11 -0.01 0.03 0.05 0.04 0.11 -0.12 -0.26 -0.40 18 1 0.08 0.03 0.13 0.07 0.01 0.10 -0.13 0.14 -0.41 19 1 -0.02 -0.05 0.07 -0.02 0.01 0.07 0.08 0.02 -0.39 20 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.00 0.00 0.01 21 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1417.4848 1422.2654 1430.7244 Red. masses -- 1.5404 1.2587 1.2912 Frc consts -- 1.8236 1.5002 1.5573 IR Inten -- 11.7047 5.2288 7.4081 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.24 -0.03 -0.04 0.07 -0.01 -0.22 0.31 -0.02 2 6 0.06 -0.08 -0.04 0.01 -0.02 -0.01 0.06 -0.07 -0.02 3 1 -0.23 0.13 0.23 -0.04 0.04 0.07 -0.33 0.15 0.24 4 1 -0.07 0.29 0.15 -0.02 0.06 0.04 -0.07 0.35 0.07 5 6 -0.05 0.04 0.05 -0.01 0.01 0.02 0.00 -0.01 -0.02 6 6 0.13 -0.02 -0.01 0.01 -0.01 -0.01 -0.07 0.02 0.01 7 1 -0.33 0.06 0.00 -0.03 -0.01 -0.01 0.19 -0.06 -0.06 8 1 -0.46 0.06 0.04 -0.06 -0.01 0.00 0.26 -0.10 -0.02 9 6 -0.11 0.01 -0.01 0.03 0.00 0.00 0.06 0.00 0.01 10 1 0.32 -0.05 0.03 -0.07 0.03 0.02 -0.16 0.03 -0.02 11 1 0.34 -0.03 -0.02 -0.07 0.03 0.01 -0.16 0.01 0.01 12 6 0.03 -0.01 -0.01 -0.13 -0.03 -0.04 -0.01 0.01 0.00 13 1 -0.07 0.03 0.05 0.51 -0.07 0.22 -0.01 -0.01 -0.04 14 1 -0.08 0.07 0.00 0.54 0.15 -0.08 -0.01 -0.04 0.00 15 1 0.01 -0.02 -0.03 0.36 0.32 0.26 -0.03 -0.01 0.00 16 6 0.02 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.01 0.09 17 1 -0.14 0.04 -0.01 -0.01 0.06 0.07 -0.08 -0.20 -0.29 18 1 -0.02 -0.04 0.00 0.00 -0.04 0.07 -0.07 0.11 -0.29 19 1 -0.01 0.11 -0.03 -0.01 0.01 0.05 0.06 0.02 -0.29 20 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1474.7928 1489.1637 1494.5405 Red. masses -- 1.0757 1.0724 1.0470 Frc consts -- 1.3785 1.4012 1.3779 IR Inten -- 0.5219 1.8713 0.6529 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.19 0.04 0.04 0.24 -0.04 0.42 0.28 -0.10 2 6 0.02 0.00 0.01 -0.03 0.00 -0.01 -0.02 -0.03 0.02 3 1 -0.20 -0.07 -0.19 0.22 0.08 0.22 -0.08 0.12 0.25 4 1 -0.04 0.21 0.01 0.03 -0.21 0.02 0.05 -0.04 -0.43 5 6 -0.01 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.01 6 6 0.00 -0.06 -0.03 -0.02 -0.03 -0.02 0.01 0.00 0.00 7 1 0.05 0.16 0.50 0.07 0.12 0.38 -0.02 -0.01 -0.04 8 1 0.07 0.53 -0.06 0.13 0.39 -0.05 -0.05 -0.03 0.01 9 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 10 1 0.01 -0.04 -0.13 0.01 -0.03 -0.07 -0.01 -0.04 -0.13 11 1 0.00 -0.13 0.01 0.01 -0.07 0.00 0.01 -0.13 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.02 0.00 0.01 0.00 -0.01 -0.05 -0.02 0.04 0.11 14 1 0.01 0.01 0.00 0.01 -0.06 0.00 0.00 0.11 0.00 15 1 0.02 0.02 0.00 0.03 0.01 0.03 -0.05 -0.05 -0.02 16 6 -0.02 0.01 0.00 0.03 0.00 0.02 0.01 0.03 0.00 17 1 0.30 -0.11 -0.02 -0.43 0.14 0.02 0.19 0.06 0.14 18 1 -0.01 0.10 -0.20 -0.12 -0.18 0.21 -0.32 -0.15 -0.11 19 1 0.01 -0.21 0.14 0.04 0.18 -0.30 0.08 -0.42 -0.01 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 40 41 42 A A A Frequencies -- 1500.3292 1501.1261 1506.9376 Red. masses -- 1.0517 1.0504 1.0392 Frc consts -- 1.3948 1.3946 1.3903 IR Inten -- 2.2749 5.8140 9.3663 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.19 0.00 0.03 -0.25 0.04 0.02 0.04 -0.01 2 6 0.00 0.00 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 3 1 0.37 0.04 0.19 -0.25 -0.08 -0.24 0.02 0.01 0.03 4 1 0.03 -0.30 0.33 -0.04 0.24 -0.09 0.01 -0.02 -0.02 5 6 -0.03 0.00 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.01 -0.01 0.03 -0.02 -0.05 -0.03 0.01 0.00 8 1 0.02 -0.02 0.00 -0.02 -0.05 0.01 0.03 -0.01 0.00 9 6 0.01 0.02 0.01 0.02 0.02 0.01 0.00 -0.01 0.02 10 1 -0.03 -0.08 -0.28 -0.07 -0.07 -0.28 -0.05 -0.03 -0.07 11 1 -0.10 -0.27 0.02 -0.09 -0.28 0.01 0.02 -0.03 0.02 12 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.03 0.04 13 1 -0.06 0.11 0.30 -0.04 0.13 0.37 0.44 -0.16 -0.11 14 1 0.05 0.28 -0.01 0.02 0.38 -0.01 -0.43 0.26 0.06 15 1 -0.13 -0.14 -0.03 -0.16 -0.15 -0.09 0.04 0.39 -0.57 16 6 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.20 -0.11 -0.06 -0.28 0.12 0.04 0.00 -0.02 -0.02 18 1 0.10 0.14 -0.13 -0.03 -0.12 0.19 0.04 0.03 0.00 19 1 -0.02 -0.03 0.16 0.00 0.15 -0.17 -0.01 0.04 0.02 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 43 44 45 A A A Frequencies -- 1515.5853 1522.4427 3033.5452 Red. masses -- 1.0926 1.0551 1.0598 Frc consts -- 1.4786 1.4408 5.7463 IR Inten -- 6.0367 9.4519 15.6359 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 -0.01 -0.35 -0.15 0.07 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 3 1 0.01 0.01 0.03 0.12 -0.09 -0.14 -0.01 -0.05 0.03 4 1 0.01 -0.02 -0.01 -0.04 0.01 0.37 0.03 0.01 0.01 5 6 0.00 -0.01 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 6 6 -0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.06 -0.03 7 1 0.04 0.04 0.13 -0.05 -0.02 -0.07 0.12 0.70 -0.29 8 1 0.05 0.14 -0.02 0.05 -0.08 0.00 0.06 0.02 0.61 9 6 0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.01 0.14 0.51 0.01 0.01 0.04 -0.01 -0.08 0.03 11 1 0.05 0.52 -0.04 0.04 0.06 0.00 0.00 0.00 -0.07 12 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.12 0.38 0.04 -0.02 -0.03 -0.01 -0.06 0.02 14 1 0.00 0.41 -0.01 -0.06 -0.01 0.01 0.00 0.00 -0.06 15 1 -0.16 -0.14 -0.14 0.02 0.04 -0.04 -0.03 0.03 0.02 16 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 0.16 0.22 -0.01 -0.03 0.02 18 1 -0.01 0.01 -0.02 -0.47 -0.28 -0.03 -0.01 0.01 0.01 19 1 0.00 -0.02 0.00 0.13 -0.43 -0.21 0.03 0.01 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 46 47 48 A A A Frequencies -- 3041.8910 3058.7204 3061.5647 Red. masses -- 1.0366 1.0357 1.0675 Frc consts -- 5.6515 5.7091 5.8952 IR Inten -- 33.5409 11.2160 16.4262 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.10 0.07 0.56 0.02 0.01 0.08 2 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.09 0.46 -0.25 0.01 0.05 -0.03 4 1 0.01 0.00 0.00 -0.52 -0.15 -0.08 -0.08 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 7 1 0.01 0.07 -0.03 0.00 0.02 -0.01 0.05 0.25 -0.10 8 1 0.00 0.00 0.05 0.00 0.00 0.05 -0.02 -0.01 -0.15 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.06 10 1 -0.01 -0.04 0.01 -0.01 -0.04 0.02 0.06 0.35 -0.14 11 1 0.00 0.00 -0.03 0.00 0.00 -0.09 0.04 0.00 0.84 12 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.12 0.60 -0.21 0.00 0.00 0.00 0.01 0.04 -0.01 14 1 0.04 -0.01 0.59 0.00 0.00 0.02 -0.01 0.00 -0.07 15 1 0.32 -0.29 -0.18 0.00 0.00 0.00 0.07 -0.06 -0.04 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 -0.05 -0.15 0.09 0.01 0.04 -0.03 18 1 0.00 0.00 0.00 -0.06 0.08 0.03 0.04 -0.05 -0.02 19 1 0.01 0.00 0.00 0.17 0.03 0.02 -0.06 -0.01 -0.01 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 49 50 51 A A A Frequencies -- 3065.0345 3074.5903 3098.8756 Red. masses -- 1.0387 1.0949 1.1007 Frc consts -- 5.7490 6.0982 6.2279 IR Inten -- 13.7519 18.7966 1.6877 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.02 0.16 -0.01 0.00 -0.03 0.00 0.00 0.01 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.11 -0.06 0.01 0.03 -0.01 0.00 -0.01 0.01 4 1 -0.14 -0.04 -0.02 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 -0.01 0.00 0.04 -0.07 0.00 -0.01 0.02 7 1 0.00 0.00 0.00 -0.09 -0.48 0.18 0.03 0.15 -0.06 8 1 0.01 0.01 0.09 0.07 0.05 0.72 -0.02 -0.01 -0.16 9 6 0.00 0.01 0.01 -0.01 -0.03 0.00 -0.01 -0.04 0.03 10 1 -0.01 -0.06 0.02 0.07 0.37 -0.13 0.09 0.46 -0.15 11 1 -0.01 0.00 -0.10 0.00 0.00 0.14 -0.01 -0.01 -0.24 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.06 13 1 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.11 -0.53 0.18 14 1 0.00 0.00 0.01 0.00 0.00 0.03 0.04 0.01 0.55 15 1 -0.01 0.01 0.00 0.04 -0.04 -0.02 0.07 -0.05 -0.05 16 6 0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.17 0.51 -0.32 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.20 -0.30 -0.12 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 -0.59 -0.11 -0.08 0.03 0.00 0.00 -0.02 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 52 53 54 A A A Frequencies -- 3122.3193 3124.1559 3134.3785 Red. masses -- 1.1034 1.1006 1.1027 Frc consts -- 6.3376 6.3290 6.3828 IR Inten -- 46.2824 31.9426 7.5660 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 3 1 -0.01 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.17 0.10 4 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.24 -0.06 -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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.13 -0.05 0.00 -0.03 0.01 0.00 0.01 0.00 8 1 -0.01 -0.01 -0.13 0.00 0.00 0.01 0.00 0.00 -0.02 9 6 -0.01 -0.05 0.05 0.00 0.02 -0.01 0.00 0.00 0.00 10 1 0.11 0.58 -0.19 -0.04 -0.21 0.07 0.00 0.03 -0.01 11 1 -0.02 -0.01 -0.42 0.00 0.00 0.00 0.00 0.00 -0.02 12 6 -0.01 -0.02 0.05 -0.04 0.07 0.04 0.00 0.00 0.00 13 1 0.07 0.33 -0.10 -0.08 -0.32 0.12 0.00 0.01 0.00 14 1 -0.04 0.00 -0.48 -0.03 0.02 -0.29 0.00 0.00 -0.01 15 1 0.10 -0.10 -0.05 0.59 -0.53 -0.32 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.02 17 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.16 0.54 -0.35 18 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.01 0.01 19 1 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.65 0.11 0.10 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 55 56 57 A A A Frequencies -- 3139.1335 3143.2234 3170.3126 Red. masses -- 1.1029 1.1024 1.0996 Frc consts -- 6.4033 6.4169 6.5119 IR Inten -- 21.0379 26.3458 7.5217 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.10 0.77 -0.03 -0.03 -0.10 0.00 0.00 0.00 2 6 -0.05 0.00 -0.08 -0.05 -0.06 0.03 0.00 0.00 0.00 3 1 -0.07 -0.29 0.14 0.12 0.64 -0.35 0.00 0.00 0.00 4 1 0.48 0.13 0.05 0.56 0.14 0.09 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 -0.02 0.01 0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.01 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 11 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.02 -0.02 0.01 0.06 -0.07 -0.01 17 1 0.02 0.05 -0.03 0.05 0.18 -0.12 0.08 0.20 -0.14 18 1 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.48 0.72 0.31 19 1 0.08 0.01 0.01 0.20 0.03 0.03 -0.28 -0.06 -0.04 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 660.273161324.215391545.77460 X 0.99920 -0.03788 0.01254 Y 0.03713 0.99775 0.05579 Z -0.01463 -0.05528 0.99836 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13118 0.06541 0.05603 Rotational constants (GHZ): 2.73333 1.36288 1.16753 Zero-point vibrational energy 486564.7 (Joules/Mol) 116.29177 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.83 117.66 169.51 258.77 300.86 (Kelvin) 346.01 358.02 425.41 463.90 504.15 551.39 593.07 741.30 815.33 1077.18 1098.94 1210.30 1263.83 1330.32 1371.23 1413.29 1476.94 1533.63 1579.10 1618.23 1730.64 1787.91 1823.64 1842.55 1876.35 1928.71 1956.21 2030.36 2039.44 2046.32 2058.49 2121.90 2142.57 2150.31 2158.64 2159.78 2168.14 2180.59 2190.45 4364.59 4376.60 4400.81 4404.90 4409.90 4423.64 4458.59 4492.32 4494.96 4509.67 4516.51 4522.39 4561.37 Zero-point correction= 0.185323 (Hartree/Particle) Thermal correction to Energy= 0.195458 Thermal correction to Enthalpy= 0.196402 Thermal correction to Gibbs Free Energy= 0.149716 Sum of electronic and zero-point Energies= -386.637155 Sum of electronic and thermal Energies= -386.627020 Sum of electronic and thermal Enthalpies= -386.626076 Sum of electronic and thermal Free Energies= -386.672762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.652 36.382 98.259 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.693 Vibrational 120.874 30.420 28.001 Vibration 1 0.597 1.971 4.314 Vibration 2 0.600 1.962 3.848 Vibration 3 0.608 1.935 3.136 Vibration 4 0.629 1.867 2.330 Vibration 5 0.642 1.827 2.051 Vibration 6 0.658 1.778 1.799 Vibration 7 0.662 1.765 1.739 Vibration 8 0.690 1.682 1.441 Vibration 9 0.707 1.631 1.298 Vibration 10 0.727 1.574 1.164 Vibration 11 0.752 1.506 1.026 Vibration 12 0.776 1.444 0.919 Vibration 13 0.870 1.216 0.621 Vibration 14 0.923 1.103 0.511 Q Log10(Q) Ln(Q) Total Bot 0.136638D-68 -68.864427 -158.566203 Total V=0 0.238741D+17 16.377928 37.711572 Vib (Bot) 0.329639D-82 -82.481961 -189.921734 Vib (Bot) 1 0.319874D+01 0.504979 1.162757 Vib (Bot) 2 0.251756D+01 0.400980 0.923290 Vib (Bot) 3 0.173541D+01 0.239403 0.551245 Vib (Bot) 4 0.111679D+01 0.047972 0.110459 Vib (Bot) 5 0.950161D+00 -0.022203 -0.051124 Vib (Bot) 6 0.815153D+00 -0.088761 -0.204380 Vib (Bot) 7 0.784771D+00 -0.105257 -0.242363 Vib (Bot) 8 0.644760D+00 -0.190602 -0.438878 Vib (Bot) 9 0.582182D+00 -0.234942 -0.540973 Vib (Bot) 10 0.526395D+00 -0.278688 -0.641703 Vib (Bot) 11 0.470719D+00 -0.327238 -0.753494 Vib (Bot) 12 0.428502D+00 -0.368047 -0.847460 Vib (Bot) 13 0.314653D+00 -0.502168 -1.156285 Vib (Bot) 14 0.272478D+00 -0.564669 -1.300199 Vib (V=0) 0.575962D+03 2.760394 6.356041 Vib (V=0) 1 0.373758D+01 0.572591 1.318439 Vib (V=0) 2 0.306673D+01 0.486676 1.120612 Vib (V=0) 3 0.230601D+01 0.362860 0.835517 Vib (V=0) 4 0.172361D+01 0.236439 0.544421 Vib (V=0) 5 0.157369D+01 0.196919 0.453422 Vib (V=0) 6 0.145628D+01 0.163245 0.375886 Vib (V=0) 7 0.143052D+01 0.155494 0.358037 Vib (V=0) 8 0.131591D+01 0.119227 0.274531 Vib (V=0) 9 0.126742D+01 0.102921 0.236984 Vib (V=0) 10 0.122601D+01 0.088494 0.203766 Vib (V=0) 11 0.118671D+01 0.074346 0.171188 Vib (V=0) 12 0.115849D+01 0.063894 0.147121 Vib (V=0) 13 0.109077D+01 0.037732 0.086882 Vib (V=0) 14 0.106942D+01 0.029150 0.067121 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.416160D+06 5.619261 12.938826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001844 0.000000156 0.000001337 2 6 0.000001759 0.000007227 -0.000005454 3 1 0.000001267 0.000001557 0.000001687 4 1 -0.000000292 0.000001925 0.000000831 5 6 -0.000025903 -0.000013650 0.000011331 6 6 0.000007926 0.000003858 0.000002251 7 1 -0.000002525 -0.000004989 -0.000001407 8 1 0.000001178 -0.000001609 0.000000362 9 6 -0.000006593 -0.000000909 0.000002599 10 1 -0.000000305 0.000000045 -0.000000607 11 1 -0.000000114 0.000000719 -0.000000215 12 6 -0.000002721 -0.000003814 -0.000001098 13 1 0.000000282 -0.000001491 0.000000035 14 1 -0.000000537 -0.000001849 -0.000001171 15 1 0.000002083 -0.000002003 -0.000001248 16 6 0.000010250 0.000002206 -0.000002193 17 1 -0.000000409 0.000000743 0.000006299 18 1 -0.000000664 0.000001359 -0.000003322 19 1 -0.000000696 -0.000001188 0.000001705 20 8 0.000011095 0.000040986 -0.000003880 21 8 0.000006762 -0.000029282 -0.000007842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040986 RMS 0.000008219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031126 RMS 0.000005102 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 --- 0.00107 0.00172 0.00254 0.00286 0.00301 Eigenvalues --- 0.00610 0.03342 0.03704 0.03817 0.03864 Eigenvalues --- 0.03979 0.04372 0.04472 0.04524 0.04569 Eigenvalues --- 0.04584 0.04638 0.06540 0.07183 0.07631 Eigenvalues --- 0.07807 0.10025 0.12214 0.12278 0.12599 Eigenvalues --- 0.12650 0.13296 0.13833 0.14202 0.14512 Eigenvalues --- 0.14987 0.16027 0.18053 0.18409 0.20465 Eigenvalues --- 0.21586 0.23791 0.28078 0.29265 0.29848 Eigenvalues --- 0.31598 0.32563 0.32895 0.33405 0.33635 Eigenvalues --- 0.33683 0.33879 0.34156 0.34229 0.34361 Eigenvalues --- 0.34387 0.34483 0.34713 0.34825 0.35263 Eigenvalues --- 0.38659 0.53122 Angle between quadratic step and forces= 81.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045032 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 0.00000 0.00000 2.05919 R2 2.05844 0.00000 0.00000 0.00000 0.00000 2.05844 R3 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R4 2.87254 -0.00001 0.00000 -0.00001 -0.00001 2.87252 R5 2.89309 0.00000 0.00000 -0.00004 -0.00004 2.89305 R6 2.86481 0.00000 0.00000 0.00001 0.00001 2.86482 R7 2.79950 0.00002 0.00000 0.00014 0.00014 2.79964 R8 2.06789 0.00000 0.00000 0.00002 0.00002 2.06791 R9 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R10 2.88011 0.00000 0.00000 0.00001 0.00001 2.88012 R11 2.05982 0.00000 0.00000 0.00000 0.00000 2.05981 R12 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R13 2.87946 0.00000 0.00000 0.00001 0.00001 2.87947 R14 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R15 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R16 2.05904 0.00000 0.00000 -0.00001 -0.00001 2.05904 R17 2.05998 0.00000 0.00000 0.00001 0.00001 2.05999 R18 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 R19 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R20 2.45278 -0.00003 0.00000 -0.00007 -0.00007 2.45271 A1 1.89238 0.00000 0.00000 0.00001 0.00001 1.89239 A2 1.89629 0.00000 0.00000 0.00002 0.00002 1.89631 A3 1.93446 0.00000 0.00000 0.00001 0.00001 1.93448 A4 1.89410 0.00000 0.00000 -0.00001 -0.00001 1.89409 A5 1.91405 0.00000 0.00000 -0.00001 -0.00001 1.91404 A6 1.93163 0.00000 0.00000 -0.00002 -0.00002 1.93161 A7 1.92560 -0.00001 0.00000 -0.00002 -0.00002 1.92558 A8 1.94880 0.00000 0.00000 0.00003 0.00003 1.94883 A9 1.78580 0.00000 0.00000 -0.00009 -0.00009 1.78571 A10 1.98836 0.00001 0.00000 0.00008 0.00008 1.98844 A11 1.88570 0.00001 0.00000 0.00012 0.00012 1.88582 A12 1.91772 -0.00001 0.00000 -0.00013 -0.00013 1.91759 A13 1.86381 0.00000 0.00000 -0.00003 -0.00003 1.86379 A14 1.87687 -0.00001 0.00000 -0.00002 -0.00002 1.87685 A15 2.04869 0.00002 0.00000 0.00012 0.00012 2.04881 A16 1.85320 0.00000 0.00000 -0.00005 -0.00005 1.85315 A17 1.90275 -0.00001 0.00000 -0.00004 -0.00004 1.90272 A18 1.90873 0.00000 0.00000 0.00000 0.00000 1.90873 A19 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A20 1.91732 0.00000 0.00000 0.00001 0.00001 1.91732 A21 1.94548 -0.00001 0.00000 -0.00004 -0.00004 1.94544 A22 1.85818 0.00000 0.00000 0.00000 0.00000 1.85818 A23 1.91626 0.00000 0.00000 0.00002 0.00002 1.91629 A24 1.90771 0.00000 0.00000 0.00002 0.00002 1.90773 A25 1.94073 0.00000 0.00000 0.00000 0.00000 1.94073 A26 1.93768 0.00000 0.00000 0.00000 0.00000 1.93768 A27 1.94076 0.00000 0.00000 -0.00001 -0.00001 1.94076 A28 1.87872 0.00000 0.00000 0.00000 0.00000 1.87872 A29 1.88198 0.00000 0.00000 0.00001 0.00001 1.88199 A30 1.88129 0.00000 0.00000 0.00000 0.00000 1.88129 A31 1.90076 0.00001 0.00000 0.00010 0.00010 1.90086 A32 1.94766 -0.00001 0.00000 -0.00012 -0.00012 1.94754 A33 1.92792 0.00000 0.00000 0.00002 0.00002 1.92794 A34 1.89815 0.00000 0.00000 -0.00003 -0.00003 1.89813 A35 1.89402 0.00000 0.00000 -0.00001 -0.00001 1.89401 A36 1.89439 0.00000 0.00000 0.00003 0.00003 1.89442 A37 2.00142 -0.00001 0.00000 -0.00005 -0.00005 2.00136 D1 0.95963 0.00000 0.00000 -0.00064 -0.00064 0.95899 D2 -3.09361 0.00000 0.00000 -0.00053 -0.00053 -3.09415 D3 -1.04350 0.00000 0.00000 -0.00072 -0.00072 -1.04423 D4 -1.12920 0.00000 0.00000 -0.00065 -0.00065 -1.12985 D5 1.10075 0.00000 0.00000 -0.00054 -0.00054 1.10020 D6 -3.13232 0.00000 0.00000 -0.00073 -0.00073 -3.13306 D7 3.06481 0.00000 0.00000 -0.00061 -0.00061 3.06420 D8 -0.98843 0.00000 0.00000 -0.00051 -0.00051 -0.98893 D9 1.06169 0.00000 0.00000 -0.00070 -0.00070 1.06099 D10 0.95625 0.00000 0.00000 -0.00044 -0.00044 0.95581 D11 -1.02671 0.00000 0.00000 -0.00036 -0.00036 -1.02708 D12 3.09703 0.00000 0.00000 -0.00043 -0.00043 3.09660 D13 -1.25174 0.00000 0.00000 -0.00052 -0.00052 -1.25227 D14 3.04848 0.00000 0.00000 -0.00044 -0.00044 3.04804 D15 0.88903 0.00000 0.00000 -0.00051 -0.00051 0.88852 D16 2.89528 0.00000 0.00000 -0.00050 -0.00050 2.89479 D17 0.91232 0.00000 0.00000 -0.00042 -0.00042 0.91190 D18 -1.24713 0.00000 0.00000 -0.00048 -0.00048 -1.24761 D19 -1.17596 0.00000 0.00000 -0.00085 -0.00085 -1.17681 D20 3.01159 0.00000 0.00000 -0.00081 -0.00081 3.01078 D21 0.90249 0.00000 0.00000 -0.00078 -0.00078 0.90171 D22 1.01985 -0.00001 0.00000 -0.00079 -0.00079 1.01906 D23 -1.07579 -0.00001 0.00000 -0.00075 -0.00075 -1.07653 D24 3.09830 0.00000 0.00000 -0.00073 -0.00073 3.09758 D25 3.13833 0.00000 0.00000 -0.00067 -0.00067 3.13765 D26 1.04269 0.00000 0.00000 -0.00063 -0.00063 1.04206 D27 -1.06641 0.00000 0.00000 -0.00061 -0.00061 -1.06702 D28 -2.82740 0.00000 0.00000 -0.00084 -0.00084 -2.82824 D29 1.42368 0.00001 0.00000 -0.00082 -0.00082 1.42285 D30 -0.75521 0.00000 0.00000 -0.00092 -0.00092 -0.75613 D31 0.97140 0.00000 0.00000 0.00037 0.00037 0.97176 D32 -1.06678 0.00000 0.00000 0.00037 0.00037 -1.06641 D33 3.09915 0.00000 0.00000 0.00037 0.00037 3.09952 D34 3.09210 0.00000 0.00000 0.00039 0.00039 3.09249 D35 1.05393 0.00000 0.00000 0.00039 0.00039 1.05432 D36 -1.06333 0.00000 0.00000 0.00039 0.00039 -1.06294 D37 -1.17184 0.00000 0.00000 0.00031 0.00031 -1.17154 D38 3.07317 0.00000 0.00000 0.00031 0.00031 3.07348 D39 0.95591 0.00000 0.00000 0.00031 0.00031 0.95622 D40 1.03419 0.00000 0.00000 0.00011 0.00011 1.03430 D41 -1.05705 0.00000 0.00000 0.00011 0.00011 -1.05694 D42 3.13162 0.00000 0.00000 0.00012 0.00012 3.13174 D43 -3.12090 0.00000 0.00000 0.00010 0.00010 -3.12080 D44 1.07105 0.00000 0.00000 0.00009 0.00009 1.07114 D45 -1.02347 0.00000 0.00000 0.00010 0.00010 -1.02337 D46 -1.08865 0.00000 0.00000 0.00012 0.00012 -1.08853 D47 3.10329 0.00000 0.00000 0.00012 0.00012 3.10341 D48 1.00878 0.00000 0.00000 0.00012 0.00012 1.00890 Item Value Threshold Converged? 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9,-0.00004099,0.00000388,-0.00000676,0.00002928,0.00000784\\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 5 days 3 hours 45 minutes 55.7 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 02:00:23 2018.