Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699680/Gau-25062.inp" -scrdir="/scratch/8699680/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 25327. 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-r02.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 -1.35765 1.32858 -1.7841 6 -1.54407 1.36499 -0.70512 1 -1.346 2.38424 -0.3547 1 -2.59767 1.13409 -0.52313 6 -0.64433 0.37765 0.03861 6 0.83112 0.56212 -0.35099 1 1.09509 1.60828 -0.14019 1 0.90342 0.44236 -1.44108 6 1.84854 -0.36823 0.3271 1 1.54008 -1.41214 0.19006 1 1.86166 -0.18426 1.40915 6 3.26402 -0.17455 -0.23122 1 3.61011 0.85808 -0.09256 1 3.30134 -0.39611 -1.30535 1 3.98064 -0.8357 0.26992 6 -0.90272 0.39132 1.54428 1 -0.58534 1.3537 1.96238 1 -0.35117 -0.40451 2.05301 1 -1.96824 0.25797 1.74976 8 -0.95674 -0.99657 -0.48226 8 -2.19346 -1.38523 -0.23388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5289 estimate D2E/DX2 ! ! R5 R(5,6) 1.5371 estimate D2E/DX2 ! ! R6 R(5,16) 1.5277 estimate D2E/DX2 ! ! R7 R(5,20) 1.5025 estimate D2E/DX2 ! ! R8 R(6,7) 1.0993 estimate D2E/DX2 ! ! R9 R(6,8) 1.099 estimate D2E/DX2 ! ! R10 R(6,9) 1.5364 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.0977 estimate D2E/DX2 ! ! R13 R(9,12) 1.5339 estimate D2E/DX2 ! ! R14 R(12,13) 1.0979 estimate D2E/DX2 ! ! R15 R(12,14) 1.0974 estimate D2E/DX2 ! ! R16 R(12,15) 1.0963 estimate D2E/DX2 ! ! R17 R(16,17) 1.0962 estimate D2E/DX2 ! ! R18 R(16,18) 1.0938 estimate D2E/DX2 ! ! R19 R(16,19) 1.0933 estimate D2E/DX2 ! ! R20 R(20,21) 1.3199 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3655 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7075 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9456 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4953 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7998 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.462 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.3511 estimate D2E/DX2 ! ! A8 A(2,5,16) 111.9691 estimate D2E/DX2 ! ! A9 A(2,5,20) 107.4371 estimate D2E/DX2 ! ! A10 A(6,5,16) 114.2722 estimate D2E/DX2 ! ! A11 A(6,5,20) 102.7964 estimate D2E/DX2 ! ! A12 A(16,5,20) 108.3421 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2222 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.546 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.8145 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.1463 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4271 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.1606 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.5641 estimate D2E/DX2 ! ! A20 A(6,9,11) 109.9691 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.9615 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6165 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.5192 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.0637 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3271 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2336 estimate D2E/DX2 ! ! A27 A(9,12,15) 111.1422 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.6264 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6649 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6648 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.559 estimate D2E/DX2 ! ! A32 A(5,16,18) 111.5057 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.4243 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.383 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.5156 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.3776 estimate D2E/DX2 ! ! A37 A(5,20,21) 113.5101 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 51.6983 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -178.9843 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -60.1435 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -68.0621 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 61.2552 estimate D2E/DX2 ! ! D6 D(3,2,5,20) -179.9039 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 172.3211 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -58.3616 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 60.4793 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 56.7505 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -57.0379 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 179.9018 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -71.3395 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 174.8721 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 51.8118 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 171.5044 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 57.716 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -65.3443 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -67.3685 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 172.6507 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 52.0981 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 60.4066 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -59.5743 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 179.8732 estimate D2E/DX2 ! ! D25 D(20,5,16,17) 174.3271 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 54.3463 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -66.2063 estimate D2E/DX2 ! ! D28 D(2,5,20,21) -63.5825 estimate D2E/DX2 ! ! D29 D(6,5,20,21) 178.8575 estimate D2E/DX2 ! ! D30 D(16,5,20,21) 57.5652 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 53.2248 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -63.6491 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 174.9364 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 175.2333 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.3594 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -63.0551 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -68.9992 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 174.1269 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 52.7124 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 59.2999 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -60.7297 estimate D2E/DX2 ! ! D42 D(6,9,12,15) 179.3166 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -178.9627 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 61.0077 estimate D2E/DX2 ! ! D45 D(10,9,12,15) -58.9461 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -62.6347 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 177.3357 estimate D2E/DX2 ! ! D48 D(11,9,12,15) 57.382 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 -1.357648 1.328583 -1.784104 2 6 0 -1.544071 1.364993 -0.705116 3 1 0 -1.346004 2.384243 -0.354701 4 1 0 -2.597668 1.134092 -0.523129 5 6 0 -0.644329 0.377648 0.038611 6 6 0 0.831120 0.562118 -0.350991 7 1 0 1.095087 1.608279 -0.140186 8 1 0 0.903424 0.442362 -1.441080 9 6 0 1.848535 -0.368227 0.327102 10 1 0 1.540079 -1.412136 0.190062 11 1 0 1.861662 -0.184262 1.409154 12 6 0 3.264021 -0.174548 -0.231224 13 1 0 3.610112 0.858080 -0.092562 14 1 0 3.301342 -0.396114 -1.305352 15 1 0 3.980641 -0.835703 0.269916 16 6 0 -0.902722 0.391321 1.544280 17 1 0 -0.585338 1.353699 1.962380 18 1 0 -0.351168 -0.404514 2.053015 19 1 0 -1.968236 0.257966 1.749759 20 8 0 -0.956744 -0.996569 -0.482264 21 8 0 -2.193457 -1.385232 -0.233878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095579 0.000000 3 H 1.777005 1.095852 0.000000 4 H 1.779195 1.093847 1.777050 0.000000 5 C 2.176095 1.528894 2.161820 2.168708 0.000000 6 C 2.726167 2.532103 2.839018 3.480427 1.537130 7 H 2.965907 2.709887 2.570421 3.742718 2.138221 8 H 2.452652 2.717190 3.164024 3.684938 2.142245 9 C 4.197138 3.947062 4.271537 4.769547 2.618001 10 H 4.450359 4.245677 4.799868 4.910486 2.828056 11 H 4.780121 4.297598 4.471859 5.035613 2.911034 12 C 5.102025 5.070750 5.273992 6.013081 3.956379 13 H 5.268902 5.215150 5.192396 6.228812 4.283490 14 H 4.990989 5.190357 5.498359 6.144243 4.239489 15 H 6.115592 6.026292 6.255505 6.912537 4.787073 16 C 3.487629 2.533604 2.788255 2.774659 1.527741 17 H 3.825341 2.834578 2.647546 3.205535 2.158018 18 H 4.328985 3.487328 3.816276 3.748411 2.180721 19 H 3.742623 2.726139 3.055647 2.515910 2.166814 20 O 2.694781 2.443684 3.405537 2.689613 1.502460 21 O 3.235208 2.864874 3.865452 2.567887 2.362582 6 7 8 9 10 6 C 0.000000 7 H 1.099350 0.000000 8 H 1.099028 1.757391 0.000000 9 C 1.536387 2.166245 2.162581 0.000000 10 H 2.166343 3.070829 2.550513 1.097119 0.000000 11 H 2.171914 2.490240 3.071598 1.097657 1.759908 12 C 2.544804 2.809099 2.723371 1.533897 2.163581 13 H 2.806631 2.624960 3.052455 2.187030 3.085254 14 H 2.816205 3.200432 2.543909 2.185482 2.524007 15 H 3.501273 3.803637 3.745694 2.183502 2.508983 16 C 2.574380 2.882647 3.489576 3.102878 3.324702 17 H 2.825710 2.703594 3.824982 3.400427 3.912589 18 H 2.848057 3.309550 3.807873 2.796209 2.839491 19 H 3.513126 3.844371 4.296730 4.121142 4.186905 20 O 2.375541 3.333506 2.539700 2.986549 2.618939 21 O 3.599160 4.447967 3.793166 4.205555 3.757624 11 12 13 14 15 11 H 0.000000 12 C 2.158135 0.000000 13 H 2.529566 1.097874 0.000000 14 H 3.079952 1.097377 1.771779 0.000000 15 H 2.492451 1.096272 1.771322 1.770919 0.000000 16 C 2.826902 4.564468 4.823151 5.139515 5.193922 17 H 2.942651 4.686683 4.697896 5.370866 5.339109 18 H 2.315099 4.282549 4.678609 4.961807 4.704247 19 H 3.870361 5.611406 5.905273 6.126171 6.226972 20 O 3.490088 4.307389 4.944468 4.378278 4.996941 21 O 4.537166 5.590155 6.223651 5.685000 6.218945 16 17 18 19 20 16 C 0.000000 17 H 1.096226 0.000000 18 H 1.093790 1.776053 0.000000 19 H 1.093309 1.777145 1.773627 0.000000 20 O 2.456835 3.411449 2.672993 2.752980 0.000000 21 O 2.825594 3.861520 3.096081 2.585660 1.319929 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 -1.357648 1.328583 -1.784104 2 6 0 -1.544071 1.364993 -0.705116 3 1 0 -1.346004 2.384243 -0.354701 4 1 0 -2.597668 1.134092 -0.523129 5 6 0 -0.644329 0.377648 0.038611 6 6 0 0.831120 0.562118 -0.350991 7 1 0 1.095087 1.608279 -0.140186 8 1 0 0.903424 0.442362 -1.441080 9 6 0 1.848535 -0.368227 0.327102 10 1 0 1.540079 -1.412136 0.190062 11 1 0 1.861662 -0.184262 1.409154 12 6 0 3.264021 -0.174548 -0.231224 13 1 0 3.610112 0.858080 -0.092562 14 1 0 3.301342 -0.396114 -1.305352 15 1 0 3.980641 -0.835703 0.269916 16 6 0 -0.902722 0.391321 1.544280 17 1 0 -0.585338 1.353699 1.962380 18 1 0 -0.351168 -0.404514 2.053015 19 1 0 -1.968236 0.257966 1.749759 20 8 0 -0.956744 -0.996569 -0.482264 21 8 0 -2.193457 -1.385232 -0.233878 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1944119 1.1539258 1.0754281 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 407.7083262640 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 = 407.6948947046 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.79D-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) = -386.822691507 A.U. after 19 cycles NFock= 19 Conv=0.43D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.36172 -19.31675 -10.36565 -10.29678 -10.28992 Alpha occ. eigenvalues -- -10.28743 -10.28720 -10.28021 -1.28282 -0.98779 Alpha occ. eigenvalues -- -0.89552 -0.86767 -0.80329 -0.78770 -0.69971 Alpha occ. eigenvalues -- -0.66388 -0.59604 -0.58726 -0.58044 -0.55080 Alpha occ. eigenvalues -- -0.52930 -0.51812 -0.49250 -0.48656 -0.47806 Alpha occ. eigenvalues -- -0.47069 -0.46087 -0.44887 -0.42337 -0.41696 Alpha occ. eigenvalues -- -0.41111 -0.36043 -0.35891 Alpha virt. eigenvalues -- 0.02838 0.03417 0.03653 0.04229 0.05204 Alpha virt. eigenvalues -- 0.05372 0.05663 0.06008 0.06846 0.07489 Alpha virt. eigenvalues -- 0.07899 0.08198 0.09360 0.10221 0.10823 Alpha virt. eigenvalues -- 0.11002 0.11564 0.11842 0.12299 0.12666 Alpha virt. eigenvalues -- 0.13427 0.13777 0.13905 0.14391 0.14630 Alpha virt. eigenvalues -- 0.15152 0.15252 0.15741 0.15877 0.17100 Alpha virt. eigenvalues -- 0.17859 0.18248 0.18358 0.18505 0.19614 Alpha virt. eigenvalues -- 0.19997 0.20626 0.20942 0.21417 0.21739 Alpha virt. eigenvalues -- 0.22078 0.23186 0.23471 0.24142 0.24479 Alpha virt. eigenvalues -- 0.24737 0.25211 0.25735 0.26497 0.27383 Alpha virt. eigenvalues -- 0.27917 0.28798 0.29257 0.29597 0.30236 Alpha virt. eigenvalues -- 0.30494 0.30568 0.31955 0.32293 0.32515 Alpha virt. eigenvalues -- 0.33128 0.33197 0.33729 0.33881 0.34476 Alpha virt. eigenvalues -- 0.35120 0.35593 0.35780 0.36739 0.36846 Alpha virt. eigenvalues -- 0.37496 0.37644 0.37886 0.38304 0.38483 Alpha virt. eigenvalues -- 0.38709 0.39547 0.40008 0.40562 0.40619 Alpha virt. eigenvalues -- 0.40981 0.41473 0.41918 0.42836 0.42893 Alpha virt. eigenvalues -- 0.43219 0.43710 0.44265 0.44691 0.45096 Alpha virt. eigenvalues -- 0.45881 0.46039 0.46583 0.46902 0.47726 Alpha virt. eigenvalues -- 0.47856 0.48509 0.48667 0.49191 0.49957 Alpha virt. eigenvalues -- 0.50215 0.50960 0.51864 0.51970 0.52784 Alpha virt. eigenvalues -- 0.53471 0.53894 0.54555 0.54887 0.55207 Alpha virt. eigenvalues -- 0.55892 0.56536 0.56925 0.57642 0.58627 Alpha virt. eigenvalues -- 0.58779 0.59536 0.59997 0.60927 0.61510 Alpha virt. eigenvalues -- 0.61991 0.62801 0.63279 0.63860 0.64263 Alpha virt. eigenvalues -- 0.65224 0.66055 0.67113 0.67767 0.68210 Alpha virt. eigenvalues -- 0.68280 0.69837 0.70239 0.70564 0.72101 Alpha virt. eigenvalues -- 0.72945 0.73656 0.73880 0.74265 0.74540 Alpha virt. eigenvalues -- 0.75711 0.76608 0.77641 0.78023 0.78293 Alpha virt. eigenvalues -- 0.78527 0.78800 0.80224 0.81182 0.81367 Alpha virt. eigenvalues -- 0.81769 0.82050 0.82313 0.83501 0.83998 Alpha virt. eigenvalues -- 0.84412 0.84920 0.84970 0.86526 0.87301 Alpha virt. eigenvalues -- 0.87590 0.88140 0.88420 0.88865 0.89353 Alpha virt. eigenvalues -- 0.89621 0.90546 0.91102 0.91721 0.92373 Alpha virt. eigenvalues -- 0.93543 0.93719 0.94594 0.95016 0.95699 Alpha virt. eigenvalues -- 0.96013 0.97115 0.97265 0.98478 0.99526 Alpha virt. eigenvalues -- 0.99877 1.00096 1.00943 1.01187 1.01481 Alpha virt. eigenvalues -- 1.01908 1.03230 1.03796 1.04862 1.05126 Alpha virt. eigenvalues -- 1.05834 1.06915 1.07522 1.08050 1.08767 Alpha virt. eigenvalues -- 1.09298 1.09900 1.10206 1.10750 1.11805 Alpha virt. eigenvalues -- 1.12449 1.12979 1.13417 1.14281 1.14486 Alpha virt. eigenvalues -- 1.14989 1.15961 1.16731 1.17319 1.17901 Alpha virt. eigenvalues -- 1.19103 1.19431 1.20454 1.20999 1.22574 Alpha virt. eigenvalues -- 1.22923 1.23804 1.25205 1.25465 1.26404 Alpha virt. eigenvalues -- 1.27003 1.28074 1.29042 1.29666 1.30458 Alpha virt. eigenvalues -- 1.31580 1.32076 1.32615 1.33033 1.33875 Alpha virt. eigenvalues -- 1.34502 1.35390 1.36550 1.36942 1.38087 Alpha virt. eigenvalues -- 1.38404 1.39985 1.40878 1.41245 1.42132 Alpha virt. eigenvalues -- 1.42843 1.42954 1.44136 1.44661 1.45788 Alpha virt. eigenvalues -- 1.46861 1.47073 1.47774 1.48955 1.49593 Alpha virt. eigenvalues -- 1.50596 1.51164 1.51447 1.53268 1.53406 Alpha virt. eigenvalues -- 1.54031 1.54945 1.55552 1.56323 1.56982 Alpha virt. eigenvalues -- 1.57997 1.58612 1.59178 1.60006 1.60239 Alpha virt. eigenvalues -- 1.60821 1.61734 1.62333 1.62441 1.63101 Alpha virt. eigenvalues -- 1.63729 1.64217 1.64979 1.65511 1.66474 Alpha virt. eigenvalues -- 1.66887 1.67141 1.68357 1.68497 1.69328 Alpha virt. eigenvalues -- 1.70361 1.71482 1.71996 1.72191 1.72653 Alpha virt. eigenvalues -- 1.74333 1.75015 1.75665 1.76237 1.77394 Alpha virt. eigenvalues -- 1.78192 1.78901 1.80119 1.80386 1.80948 Alpha virt. eigenvalues -- 1.82043 1.82710 1.83781 1.84401 1.86390 Alpha virt. eigenvalues -- 1.87144 1.87329 1.87958 1.88590 1.89508 Alpha virt. eigenvalues -- 1.91092 1.91939 1.92294 1.92798 1.94247 Alpha virt. eigenvalues -- 1.95081 1.95257 1.97362 1.98182 1.98471 Alpha virt. eigenvalues -- 1.99794 2.01612 2.01868 2.02644 2.04167 Alpha virt. eigenvalues -- 2.04336 2.05958 2.07154 2.08200 2.09163 Alpha virt. eigenvalues -- 2.09790 2.11237 2.11819 2.12268 2.13136 Alpha virt. eigenvalues -- 2.13460 2.16139 2.16668 2.17674 2.18086 Alpha virt. eigenvalues -- 2.20002 2.20482 2.21202 2.21461 2.22488 Alpha virt. eigenvalues -- 2.23168 2.24966 2.25692 2.26920 2.27676 Alpha virt. eigenvalues -- 2.29294 2.30330 2.32038 2.32525 2.33340 Alpha virt. eigenvalues -- 2.34003 2.35689 2.36976 2.37555 2.38584 Alpha virt. eigenvalues -- 2.41307 2.41752 2.42759 2.46194 2.46991 Alpha virt. eigenvalues -- 2.48681 2.51642 2.51887 2.53744 2.55228 Alpha virt. eigenvalues -- 2.57644 2.59921 2.60583 2.61346 2.62136 Alpha virt. eigenvalues -- 2.68631 2.69672 2.71571 2.71958 2.74201 Alpha virt. eigenvalues -- 2.75530 2.77967 2.81614 2.85986 2.93701 Alpha virt. eigenvalues -- 2.94023 2.97524 3.01199 3.03548 3.05486 Alpha virt. eigenvalues -- 3.07985 3.08777 3.12566 3.18372 3.19979 Alpha virt. eigenvalues -- 3.22732 3.23546 3.24129 3.25309 3.27741 Alpha virt. eigenvalues -- 3.27999 3.29693 3.30977 3.32240 3.33215 Alpha virt. eigenvalues -- 3.34038 3.36264 3.37465 3.38490 3.40600 Alpha virt. eigenvalues -- 3.41566 3.42447 3.43901 3.44818 3.45621 Alpha virt. eigenvalues -- 3.47416 3.48147 3.49389 3.50671 3.51186 Alpha virt. eigenvalues -- 3.51498 3.53240 3.53783 3.55936 3.56645 Alpha virt. eigenvalues -- 3.57219 3.57428 3.57982 3.58965 3.59366 Alpha virt. eigenvalues -- 3.61616 3.63151 3.64213 3.65878 3.67485 Alpha virt. eigenvalues -- 3.67687 3.68520 3.70074 3.70949 3.71650 Alpha virt. eigenvalues -- 3.72548 3.73343 3.73796 3.75060 3.76076 Alpha virt. eigenvalues -- 3.76987 3.78282 3.78579 3.80091 3.81682 Alpha virt. eigenvalues -- 3.82035 3.83998 3.84698 3.86673 3.87585 Alpha virt. eigenvalues -- 3.89687 3.90038 3.91086 3.92035 3.93586 Alpha virt. eigenvalues -- 3.93922 3.96371 3.97605 3.98101 3.99229 Alpha virt. eigenvalues -- 4.01198 4.01855 4.03093 4.03525 4.04028 Alpha virt. eigenvalues -- 4.05549 4.06896 4.08458 4.09795 4.10317 Alpha virt. eigenvalues -- 4.11966 4.12718 4.13834 4.14979 4.15490 Alpha virt. eigenvalues -- 4.17147 4.18947 4.21463 4.23580 4.24473 Alpha virt. eigenvalues -- 4.25856 4.27724 4.29088 4.31087 4.31775 Alpha virt. eigenvalues -- 4.34456 4.35692 4.38759 4.39370 4.41587 Alpha virt. eigenvalues -- 4.42572 4.43696 4.44772 4.47818 4.48307 Alpha virt. eigenvalues -- 4.48784 4.50316 4.52865 4.54200 4.54708 Alpha virt. eigenvalues -- 4.56219 4.56992 4.57696 4.59680 4.59802 Alpha virt. eigenvalues -- 4.61419 4.61700 4.64007 4.64405 4.66866 Alpha virt. eigenvalues -- 4.67817 4.69434 4.71791 4.73757 4.73904 Alpha virt. eigenvalues -- 4.75795 4.75928 4.77331 4.79315 4.80304 Alpha virt. eigenvalues -- 4.82481 4.85029 4.86142 4.87193 4.88491 Alpha virt. eigenvalues -- 4.89019 4.90527 4.92693 4.93487 4.97400 Alpha virt. eigenvalues -- 4.99379 5.00586 5.02054 5.02521 5.04466 Alpha virt. eigenvalues -- 5.05827 5.06957 5.07839 5.10480 5.11480 Alpha virt. eigenvalues -- 5.12756 5.13881 5.16121 5.17230 5.18208 Alpha virt. eigenvalues -- 5.19710 5.20595 5.21669 5.24130 5.24504 Alpha virt. eigenvalues -- 5.25944 5.27712 5.29541 5.30663 5.31967 Alpha virt. eigenvalues -- 5.34497 5.35728 5.38132 5.39395 5.41196 Alpha virt. eigenvalues -- 5.42890 5.44750 5.47223 5.48243 5.50167 Alpha virt. eigenvalues -- 5.51693 5.53520 5.55318 5.56810 5.60546 Alpha virt. eigenvalues -- 5.61602 5.64164 5.69502 5.71177 5.73909 Alpha virt. eigenvalues -- 5.76654 5.80390 5.80774 5.85506 5.87246 Alpha virt. eigenvalues -- 5.88163 5.89240 5.90678 5.94669 5.95993 Alpha virt. eigenvalues -- 5.97840 5.98116 6.01487 6.02050 6.03497 Alpha virt. eigenvalues -- 6.06813 6.08835 6.10793 6.25553 6.26810 Alpha virt. eigenvalues -- 6.28793 6.30206 6.31473 6.41212 6.47312 Alpha virt. eigenvalues -- 6.49338 6.51512 6.56041 6.59014 6.59844 Alpha virt. eigenvalues -- 6.62818 6.63941 6.65281 6.66310 6.70628 Alpha virt. eigenvalues -- 6.75445 6.77412 6.82028 6.83457 6.92328 Alpha virt. eigenvalues -- 6.99289 7.05639 7.17727 7.18027 7.24436 Alpha virt. eigenvalues -- 7.33474 7.40065 7.48950 7.80815 7.97057 Alpha virt. eigenvalues -- 8.37770 13.45640 15.47747 17.07461 17.43732 Alpha virt. eigenvalues -- 17.52663 17.64284 18.09343 19.43215 Beta occ. eigenvalues -- -19.35277 -19.29987 -10.36598 -10.29678 -10.28991 Beta occ. eigenvalues -- -10.28723 -10.28705 -10.28021 -1.25380 -0.96672 Beta occ. eigenvalues -- -0.88397 -0.85720 -0.80222 -0.78682 -0.69848 Beta occ. eigenvalues -- -0.65517 -0.59022 -0.57485 -0.55117 -0.54308 Beta occ. eigenvalues -- -0.52232 -0.50313 -0.48909 -0.48230 -0.46929 Beta occ. eigenvalues -- -0.46243 -0.46041 -0.43789 -0.41935 -0.41558 Beta occ. eigenvalues -- -0.40800 -0.34079 Beta virt. eigenvalues -- -0.02684 0.02842 0.03431 0.03668 0.04247 Beta virt. eigenvalues -- 0.05230 0.05375 0.05673 0.06053 0.06870 Beta virt. eigenvalues -- 0.07503 0.07903 0.08209 0.09389 0.10272 Beta virt. eigenvalues -- 0.10835 0.11053 0.11655 0.11867 0.12324 Beta virt. eigenvalues -- 0.12739 0.13479 0.13820 0.13995 0.14462 Beta virt. eigenvalues -- 0.14696 0.15198 0.15298 0.15753 0.15898 Beta virt. eigenvalues -- 0.17170 0.17889 0.18256 0.18523 0.18837 Beta virt. eigenvalues -- 0.19640 0.20104 0.20643 0.20989 0.21571 Beta virt. eigenvalues -- 0.21841 0.22485 0.23270 0.23555 0.24190 Beta virt. eigenvalues -- 0.24547 0.24939 0.25260 0.25850 0.26732 Beta virt. eigenvalues -- 0.27506 0.28063 0.28892 0.29378 0.29722 Beta virt. eigenvalues -- 0.30391 0.30572 0.30780 0.31993 0.32327 Beta virt. eigenvalues -- 0.32583 0.33154 0.33232 0.33744 0.33896 Beta virt. eigenvalues -- 0.34527 0.35146 0.35613 0.35792 0.36749 Beta virt. eigenvalues -- 0.36877 0.37491 0.37707 0.37911 0.38316 Beta virt. eigenvalues -- 0.38520 0.38753 0.39572 0.40038 0.40576 Beta virt. eigenvalues -- 0.40652 0.41002 0.41489 0.41970 0.42852 Beta virt. eigenvalues -- 0.42960 0.43248 0.43739 0.44308 0.44722 Beta virt. eigenvalues -- 0.45135 0.45896 0.46052 0.46642 0.46923 Beta virt. eigenvalues -- 0.47739 0.47868 0.48530 0.48687 0.49209 Beta virt. eigenvalues -- 0.49970 0.50267 0.50987 0.51898 0.52014 Beta virt. eigenvalues -- 0.52792 0.53495 0.53921 0.54598 0.54915 Beta virt. eigenvalues -- 0.55227 0.55913 0.56593 0.56949 0.57693 Beta virt. eigenvalues -- 0.58654 0.58799 0.59596 0.60020 0.60994 Beta virt. eigenvalues -- 0.61519 0.62009 0.62856 0.63306 0.63921 Beta virt. eigenvalues -- 0.64300 0.65255 0.66100 0.67231 0.67782 Beta virt. eigenvalues -- 0.68222 0.68313 0.69917 0.70343 0.70735 Beta virt. eigenvalues -- 0.72141 0.73034 0.73746 0.74011 0.74310 Beta virt. eigenvalues -- 0.74606 0.75823 0.76671 0.77668 0.78066 Beta virt. eigenvalues -- 0.78350 0.78588 0.78877 0.80349 0.81375 Beta virt. eigenvalues -- 0.81453 0.81873 0.82070 0.82536 0.83580 Beta virt. eigenvalues -- 0.84022 0.84436 0.84971 0.85181 0.86579 Beta virt. eigenvalues -- 0.87394 0.87607 0.88164 0.88504 0.88935 Beta virt. eigenvalues -- 0.89396 0.89707 0.90605 0.91216 0.91843 Beta virt. eigenvalues -- 0.92480 0.93669 0.93778 0.94625 0.95058 Beta virt. eigenvalues -- 0.95767 0.96052 0.97145 0.97414 0.98556 Beta virt. eigenvalues -- 0.99627 0.99921 1.00168 1.01023 1.01208 Beta virt. eigenvalues -- 1.01552 1.01974 1.03281 1.03984 1.05049 Beta virt. eigenvalues -- 1.05202 1.05916 1.06999 1.07607 1.08081 Beta virt. eigenvalues -- 1.08883 1.09312 1.09929 1.10224 1.10793 Beta virt. eigenvalues -- 1.11844 1.12457 1.13025 1.13496 1.14311 Beta virt. eigenvalues -- 1.14537 1.15073 1.16027 1.16768 1.17343 Beta virt. eigenvalues -- 1.17975 1.19126 1.19462 1.20461 1.21033 Beta virt. eigenvalues -- 1.22597 1.22952 1.23826 1.25220 1.25494 Beta virt. eigenvalues -- 1.26437 1.27117 1.28122 1.29093 1.29693 Beta virt. eigenvalues -- 1.30500 1.31617 1.32118 1.32654 1.33117 Beta virt. eigenvalues -- 1.33936 1.34512 1.35397 1.36629 1.36964 Beta virt. eigenvalues -- 1.38135 1.38480 1.40004 1.40925 1.41763 Beta virt. eigenvalues -- 1.42205 1.42911 1.43126 1.44178 1.44800 Beta virt. eigenvalues -- 1.45831 1.47047 1.47277 1.47923 1.49009 Beta virt. eigenvalues -- 1.49770 1.50820 1.51198 1.51485 1.53329 Beta virt. eigenvalues -- 1.53466 1.54077 1.55104 1.55570 1.56385 Beta virt. eigenvalues -- 1.57003 1.58031 1.58632 1.59234 1.60048 Beta virt. eigenvalues -- 1.60263 1.60914 1.61769 1.62358 1.62484 Beta virt. eigenvalues -- 1.63145 1.63778 1.64268 1.65068 1.65531 Beta virt. eigenvalues -- 1.66510 1.66957 1.67188 1.68443 1.68629 Beta virt. eigenvalues -- 1.69365 1.70489 1.71729 1.72054 1.72227 Beta virt. eigenvalues -- 1.72725 1.74465 1.75138 1.75692 1.76329 Beta virt. eigenvalues -- 1.77472 1.78245 1.78948 1.80168 1.80534 Beta virt. eigenvalues -- 1.81073 1.82081 1.82829 1.83890 1.84469 Beta virt. eigenvalues -- 1.86425 1.87258 1.87392 1.88103 1.88695 Beta virt. eigenvalues -- 1.89608 1.91173 1.91978 1.92427 1.92902 Beta virt. eigenvalues -- 1.94361 1.95238 1.95461 1.97593 1.98266 Beta virt. eigenvalues -- 1.98545 2.00044 2.01797 2.01923 2.02877 Beta virt. eigenvalues -- 2.04278 2.04529 2.06101 2.07266 2.08285 Beta virt. eigenvalues -- 2.09304 2.10073 2.11810 2.11985 2.12364 Beta virt. eigenvalues -- 2.13467 2.13752 2.16438 2.16735 2.17798 Beta virt. eigenvalues -- 2.18780 2.20413 2.21467 2.21598 2.21790 Beta virt. eigenvalues -- 2.22754 2.23250 2.25229 2.25745 2.27535 Beta virt. eigenvalues -- 2.28049 2.29613 2.30696 2.32411 2.33008 Beta virt. eigenvalues -- 2.33559 2.34258 2.36110 2.37115 2.37738 Beta virt. eigenvalues -- 2.38720 2.41448 2.42029 2.43088 2.46427 Beta virt. eigenvalues -- 2.47166 2.49080 2.51858 2.52180 2.54090 Beta virt. eigenvalues -- 2.55379 2.57971 2.60355 2.60883 2.61784 Beta virt. eigenvalues -- 2.62682 2.69142 2.69926 2.71901 2.72232 Beta virt. eigenvalues -- 2.74523 2.75878 2.78324 2.81803 2.86209 Beta virt. eigenvalues -- 2.93995 2.94544 2.97820 3.01565 3.03932 Beta virt. eigenvalues -- 3.05722 3.08264 3.08979 3.12663 3.18492 Beta virt. eigenvalues -- 3.20135 3.22887 3.24025 3.24612 3.25429 Beta virt. eigenvalues -- 3.27947 3.28445 3.29913 3.31082 3.32481 Beta virt. eigenvalues -- 3.33291 3.34157 3.36380 3.37610 3.38566 Beta virt. eigenvalues -- 3.40843 3.41751 3.42689 3.43958 3.44866 Beta virt. eigenvalues -- 3.45700 3.47515 3.48213 3.49446 3.50772 Beta virt. eigenvalues -- 3.51256 3.51594 3.53275 3.53832 3.56046 Beta virt. eigenvalues -- 3.56730 3.57279 3.57467 3.58093 3.59035 Beta virt. eigenvalues -- 3.59414 3.61670 3.63216 3.64263 3.65929 Beta virt. eigenvalues -- 3.67505 3.67731 3.68599 3.70115 3.71026 Beta virt. eigenvalues -- 3.71724 3.72621 3.73424 3.73843 3.75113 Beta virt. eigenvalues -- 3.76142 3.77028 3.78351 3.78601 3.80154 Beta virt. eigenvalues -- 3.81719 3.82073 3.84027 3.84778 3.86751 Beta virt. eigenvalues -- 3.87713 3.89769 3.90097 3.91165 3.92091 Beta virt. eigenvalues -- 3.93628 3.93945 3.96436 3.97720 3.98262 Beta virt. eigenvalues -- 3.99263 4.01275 4.01906 4.03136 4.03560 Beta virt. eigenvalues -- 4.04074 4.05625 4.06969 4.08524 4.09836 Beta virt. eigenvalues -- 4.10379 4.12007 4.12738 4.13891 4.15057 Beta virt. eigenvalues -- 4.15715 4.17220 4.19156 4.21512 4.23717 Beta virt. eigenvalues -- 4.24552 4.25908 4.27801 4.29158 4.31123 Beta virt. eigenvalues -- 4.31836 4.34852 4.35739 4.38993 4.39444 Beta virt. eigenvalues -- 4.41969 4.42664 4.43719 4.45122 4.48252 Beta virt. eigenvalues -- 4.48457 4.48827 4.50533 4.52994 4.54262 Beta virt. eigenvalues -- 4.55301 4.56379 4.57107 4.57735 4.59688 Beta virt. eigenvalues -- 4.59899 4.61530 4.61821 4.64178 4.64500 Beta virt. eigenvalues -- 4.67484 4.68549 4.69917 4.72164 4.74043 Beta virt. eigenvalues -- 4.74793 4.76080 4.76523 4.77495 4.79435 Beta virt. eigenvalues -- 4.80380 4.82599 4.85295 4.86221 4.87304 Beta virt. eigenvalues -- 4.88695 4.89256 4.90696 4.93122 4.93802 Beta virt. eigenvalues -- 4.97463 4.99390 5.00726 5.02185 5.02578 Beta virt. eigenvalues -- 5.04665 5.05853 5.06974 5.07870 5.10566 Beta virt. eigenvalues -- 5.11517 5.12835 5.13910 5.16209 5.17263 Beta virt. eigenvalues -- 5.18234 5.19759 5.20756 5.21727 5.24189 Beta virt. eigenvalues -- 5.24561 5.26102 5.27741 5.29688 5.30705 Beta virt. eigenvalues -- 5.32035 5.34508 5.35773 5.38164 5.39481 Beta virt. eigenvalues -- 5.41248 5.42923 5.44805 5.47235 5.48295 Beta virt. eigenvalues -- 5.50246 5.51761 5.53555 5.55377 5.56873 Beta virt. eigenvalues -- 5.60573 5.61643 5.64200 5.69537 5.71225 Beta virt. eigenvalues -- 5.74423 5.77056 5.80573 5.81160 5.85606 Beta virt. eigenvalues -- 5.87287 5.88270 5.89301 5.90741 5.95025 Beta virt. eigenvalues -- 5.96189 5.98053 5.98194 6.02127 6.02382 Beta virt. eigenvalues -- 6.03846 6.06860 6.09563 6.12831 6.27683 Beta virt. eigenvalues -- 6.28690 6.29615 6.32760 6.34268 6.42649 Beta virt. eigenvalues -- 6.47940 6.49851 6.53714 6.56437 6.59322 Beta virt. eigenvalues -- 6.60941 6.63620 6.65140 6.66724 6.67914 Beta virt. eigenvalues -- 6.71857 6.75924 6.78234 6.87351 6.88486 Beta virt. eigenvalues -- 6.93905 7.03925 7.07915 7.19820 7.21588 Beta virt. eigenvalues -- 7.25536 7.36431 7.41655 7.52124 7.81964 Beta virt. eigenvalues -- 7.98306 8.38774 13.48478 15.49117 17.07468 Beta virt. eigenvalues -- 17.43756 17.52660 17.64318 18.09353 19.43242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413123 0.543398 0.001068 -0.008253 -0.129296 -0.035792 2 C 0.543398 7.257577 0.411543 0.466094 -0.667661 -0.153978 3 H 0.001068 0.411543 0.378362 -0.004448 0.028272 -0.018994 4 H -0.008253 0.466094 -0.004448 0.387198 -0.076521 0.007344 5 C -0.129296 -0.667661 0.028272 -0.076521 7.131470 -0.727440 6 C -0.035792 -0.153978 -0.018994 0.007344 -0.727440 6.436758 7 H -0.007327 -0.037551 -0.013719 0.002392 -0.068040 0.382097 8 H -0.044141 -0.202640 -0.006273 -0.011012 -0.186238 0.519591 9 C 0.004196 0.005163 0.001963 0.003100 0.103980 0.035428 10 H 0.001357 0.007401 0.000337 0.000408 0.030581 -0.008935 11 H -0.000044 -0.004386 0.000499 0.000114 0.061797 -0.038434 12 C 0.000544 0.001436 0.000873 0.000303 -0.042840 0.022733 13 H 0.000317 0.002356 0.000261 0.000040 -0.002103 -0.010039 14 H 0.000176 0.001192 0.000171 0.000057 0.002915 -0.005480 15 H -0.000033 0.000184 0.000012 0.000023 -0.000465 -0.001880 16 C -0.001270 -0.168808 -0.017616 -0.057315 -0.668479 0.015422 17 H -0.002874 -0.028137 -0.003725 0.000309 0.027759 0.016309 18 H 0.001703 0.013175 0.002135 -0.005360 -0.102976 -0.052977 19 H -0.002817 -0.068520 -0.006095 -0.009147 -0.112736 0.027865 20 O 0.033613 0.111373 -0.004609 -0.000587 -0.426855 0.086182 21 O 0.009612 0.069961 0.000101 0.007875 -0.262469 0.007678 7 8 9 10 11 12 1 H -0.007327 -0.044141 0.004196 0.001357 -0.000044 0.000544 2 C -0.037551 -0.202640 0.005163 0.007401 -0.004386 0.001436 3 H -0.013719 -0.006273 0.001963 0.000337 0.000499 0.000873 4 H 0.002392 -0.011012 0.003100 0.000408 0.000114 0.000303 5 C -0.068040 -0.186238 0.103980 0.030581 0.061797 -0.042840 6 C 0.382097 0.519591 0.035428 -0.008935 -0.038434 0.022733 7 H 0.477701 -0.006925 -0.034202 0.009695 -0.018907 -0.010665 8 H -0.006925 0.679311 -0.080096 -0.031565 0.002264 -0.024681 9 C -0.034202 -0.080096 5.698222 0.417348 0.410102 -0.077332 10 H 0.009695 -0.031565 0.417348 0.376510 -0.012141 -0.035353 11 H -0.018907 0.002264 0.410102 -0.012141 0.417349 -0.026713 12 C -0.010665 -0.024681 -0.077332 -0.035353 -0.026713 6.077061 13 H -0.003667 -0.010688 0.008307 -0.001590 -0.000731 0.396964 14 H -0.002798 -0.008681 0.003505 -0.001806 0.000817 0.391995 15 H -0.002299 0.003884 -0.037471 -0.003460 -0.002493 0.432746 16 C 0.007467 0.074521 -0.045235 -0.018592 -0.024208 -0.009183 17 H -0.004659 0.009462 -0.002664 -0.002370 0.002418 0.001087 18 H -0.005308 0.002689 0.005741 -0.001921 -0.006668 -0.006452 19 H 0.005025 0.006751 -0.000525 -0.000909 0.000556 -0.000020 20 O -0.000246 0.009582 -0.022846 -0.032661 -0.002475 0.004536 21 O -0.003418 -0.003905 -0.001386 0.003863 0.000190 -0.000214 13 14 15 16 17 18 1 H 0.000317 0.000176 -0.000033 -0.001270 -0.002874 0.001703 2 C 0.002356 0.001192 0.000184 -0.168808 -0.028137 0.013175 3 H 0.000261 0.000171 0.000012 -0.017616 -0.003725 0.002135 4 H 0.000040 0.000057 0.000023 -0.057315 0.000309 -0.005360 5 C -0.002103 0.002915 -0.000465 -0.668479 0.027759 -0.102976 6 C -0.010039 -0.005480 -0.001880 0.015422 0.016309 -0.052977 7 H -0.003667 -0.002798 -0.002299 0.007467 -0.004659 -0.005308 8 H -0.010688 -0.008681 0.003884 0.074521 0.009462 0.002689 9 C 0.008307 0.003505 -0.037471 -0.045235 -0.002664 0.005741 10 H -0.001590 -0.001806 -0.003460 -0.018592 -0.002370 -0.001921 11 H -0.000731 0.000817 -0.002493 -0.024208 0.002418 -0.006668 12 C 0.396964 0.391995 0.432746 -0.009183 0.001087 -0.006452 13 H 0.349059 0.013990 -0.004478 0.000582 0.000017 -0.000180 14 H 0.013990 0.342099 -0.004404 -0.000159 -0.000105 -0.000090 15 H -0.004478 -0.004404 0.354851 0.000527 0.000065 0.000024 16 C 0.000582 -0.000159 0.000527 6.825048 0.346275 0.460493 17 H 0.000017 -0.000105 0.000065 0.346275 0.367404 -0.024174 18 H -0.000180 -0.000090 0.000024 0.460493 -0.024174 0.418343 19 H -0.000138 -0.000040 0.000026 0.507033 0.009533 -0.009180 20 O 0.000413 0.000545 -0.000015 0.099330 -0.004785 0.035730 21 O -0.000088 -0.000015 0.000033 0.045036 0.002609 0.001130 19 20 21 1 H -0.002817 0.033613 0.009612 2 C -0.068520 0.111373 0.069961 3 H -0.006095 -0.004609 0.000101 4 H -0.009147 -0.000587 0.007875 5 C -0.112736 -0.426855 -0.262469 6 C 0.027865 0.086182 0.007678 7 H 0.005025 -0.000246 -0.003418 8 H 0.006751 0.009582 -0.003905 9 C -0.000525 -0.022846 -0.001386 10 H -0.000909 -0.032661 0.003863 11 H 0.000556 -0.002475 0.000190 12 C -0.000020 0.004536 -0.000214 13 H -0.000138 0.000413 -0.000088 14 H -0.000040 0.000545 -0.000015 15 H 0.000026 -0.000015 0.000033 16 C 0.507033 0.099330 0.045036 17 H 0.009533 -0.004785 0.002609 18 H -0.009180 0.035730 0.001130 19 H 0.382128 0.003544 0.014518 20 O 0.003544 8.640737 -0.241924 21 O 0.014518 -0.241924 8.792665 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000285 -0.023304 0.000320 -0.002397 0.015569 0.004355 2 C -0.023304 -0.024917 0.020224 -0.003206 0.106315 -0.074219 3 H 0.000320 0.020224 -0.002451 0.003639 -0.009837 -0.004559 4 H -0.002397 -0.003206 0.003639 -0.003502 0.006598 -0.006855 5 C 0.015569 0.106315 -0.009837 0.006598 -0.052373 -0.082006 6 C 0.004355 -0.074219 -0.004559 -0.006855 -0.082006 0.135358 7 H 0.001546 -0.004542 -0.000753 -0.000842 -0.005062 0.000046 8 H 0.002910 0.004260 -0.002806 0.000400 -0.059105 0.036207 9 C -0.000457 0.006863 0.000979 0.000597 -0.001113 -0.023316 10 H -0.000188 -0.002133 -0.000044 -0.000027 -0.003790 -0.000364 11 H -0.000026 0.000614 0.000215 -0.000084 -0.001097 -0.001481 12 C -0.000082 -0.000610 0.000051 -0.000036 0.003743 0.002924 13 H -0.000021 -0.000282 0.000033 -0.000026 0.001197 -0.001267 14 H 0.000049 0.000127 0.000059 -0.000027 0.002173 -0.001155 15 H -0.000039 -0.000057 -0.000041 0.000030 -0.000748 0.002478 16 C 0.003284 0.036656 -0.004152 0.005979 0.033157 0.005622 17 H -0.000165 -0.010987 -0.000400 -0.001045 -0.007924 0.007219 18 H 0.000127 0.013468 0.000646 0.001055 0.007484 -0.012920 19 H 0.000520 -0.003509 -0.001144 -0.000254 0.000178 0.006053 20 O 0.000512 -0.054839 -0.000173 -0.006784 0.052692 0.018599 21 O -0.003415 0.011635 0.001482 0.003768 -0.016267 0.001728 7 8 9 10 11 12 1 H 0.001546 0.002910 -0.000457 -0.000188 -0.000026 -0.000082 2 C -0.004542 0.004260 0.006863 -0.002133 0.000614 -0.000610 3 H -0.000753 -0.002806 0.000979 -0.000044 0.000215 0.000051 4 H -0.000842 0.000400 0.000597 -0.000027 -0.000084 -0.000036 5 C -0.005062 -0.059105 -0.001113 -0.003790 -0.001097 0.003743 6 C 0.000046 0.036207 -0.023316 -0.000364 -0.001481 0.002924 7 H 0.004176 0.001907 -0.002632 -0.001391 -0.001000 0.002755 8 H 0.001907 0.022987 0.006943 0.005654 -0.001929 -0.007774 9 C -0.002632 0.006943 0.022702 0.000299 -0.000675 -0.011056 10 H -0.001391 0.005654 0.000299 0.003245 -0.002517 -0.002012 11 H -0.001000 -0.001929 -0.000675 -0.002517 0.003625 0.002998 12 C 0.002755 -0.007774 -0.011056 -0.002012 0.002998 0.008015 13 H 0.000647 -0.001688 -0.001928 -0.000742 0.000748 0.001878 14 H 0.000489 -0.003801 -0.002896 -0.001275 0.001090 0.002602 15 H -0.000256 0.001719 0.001916 0.002041 -0.001638 -0.004331 16 C 0.001592 -0.007796 -0.001163 0.002759 -0.000345 0.001055 17 H 0.001066 0.001820 -0.002392 0.000162 0.000000 -0.000320 18 H 0.000027 -0.003861 0.005833 -0.000241 0.000918 0.000115 19 H 0.000332 0.000400 -0.001767 0.000073 -0.000178 0.000161 20 O 0.003549 0.005533 0.006011 0.001116 0.001002 -0.000491 21 O -0.000997 -0.000032 -0.003095 0.000599 -0.000230 0.000113 13 14 15 16 17 18 1 H -0.000021 0.000049 -0.000039 0.003284 -0.000165 0.000127 2 C -0.000282 0.000127 -0.000057 0.036656 -0.010987 0.013468 3 H 0.000033 0.000059 -0.000041 -0.004152 -0.000400 0.000646 4 H -0.000026 -0.000027 0.000030 0.005979 -0.001045 0.001055 5 C 0.001197 0.002173 -0.000748 0.033157 -0.007924 0.007484 6 C -0.001267 -0.001155 0.002478 0.005622 0.007219 -0.012920 7 H 0.000647 0.000489 -0.000256 0.001592 0.001066 0.000027 8 H -0.001688 -0.003801 0.001719 -0.007796 0.001820 -0.003861 9 C -0.001928 -0.002896 0.001916 -0.001163 -0.002392 0.005833 10 H -0.000742 -0.001275 0.002041 0.002759 0.000162 -0.000241 11 H 0.000748 0.001090 -0.001638 -0.000345 0.000000 0.000918 12 C 0.001878 0.002602 -0.004331 0.001055 -0.000320 0.000115 13 H 0.001238 0.001696 -0.001893 0.000357 -0.000078 0.000157 14 H 0.001696 0.003863 -0.003287 0.000090 -0.000068 0.000111 15 H -0.001893 -0.003287 0.004725 -0.000223 0.000055 -0.000211 16 C 0.000357 0.000090 -0.000223 -0.046024 0.012832 -0.016469 17 H -0.000078 -0.000068 0.000055 0.012832 -0.002649 -0.003594 18 H 0.000157 0.000111 -0.000211 -0.016469 -0.003594 0.016894 19 H 0.000029 0.000028 -0.000036 -0.003423 0.005978 -0.009072 20 O 0.000025 0.000021 -0.000189 -0.027206 -0.001105 0.010086 21 O -0.000020 -0.000028 0.000051 0.002912 0.002107 -0.010375 19 20 21 1 H 0.000520 0.000512 -0.003415 2 C -0.003509 -0.054839 0.011635 3 H -0.001144 -0.000173 0.001482 4 H -0.000254 -0.006784 0.003768 5 C 0.000178 0.052692 -0.016267 6 C 0.006053 0.018599 0.001728 7 H 0.000332 0.003549 -0.000997 8 H 0.000400 0.005533 -0.000032 9 C -0.001767 0.006011 -0.003095 10 H 0.000073 0.001116 0.000599 11 H -0.000178 0.001002 -0.000230 12 C 0.000161 -0.000491 0.000113 13 H 0.000029 0.000025 -0.000020 14 H 0.000028 0.000021 -0.000028 15 H -0.000036 -0.000189 0.000051 16 C -0.003423 -0.027206 0.002912 17 H 0.005978 -0.001105 0.002107 18 H -0.009072 0.010086 -0.010375 19 H 0.003541 -0.006067 0.006188 20 O -0.006067 0.448090 -0.162745 21 O 0.006188 -0.162745 0.880149 Mulliken charges and spin densities: 1 2 1 H 0.222741 -0.000618 2 C -1.559171 -0.002444 3 H 0.249881 0.001289 4 H 0.297386 -0.003017 5 C 2.087345 -0.010215 6 C -0.503456 0.012446 7 H 0.335357 0.000657 8 H 0.308789 0.001947 9 C -0.395299 -0.000346 10 H 0.303805 0.001224 11 H 0.241095 0.000013 12 C -1.096823 -0.000302 13 H 0.261398 0.000059 14 H 0.266113 -0.000139 15 H 0.264623 0.000066 16 C -1.370870 -0.000507 17 H 0.290245 0.000512 18 H 0.274123 0.000177 19 H 0.253148 -0.001970 20 O -0.288579 0.287638 21 O -0.441852 0.713528 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.789163 -0.004790 5 C 2.087345 -0.010215 6 C 0.140690 0.015050 9 C 0.149602 0.000890 12 C -0.304689 -0.000315 16 C -0.553354 -0.001787 20 O -0.288579 0.287638 21 O -0.441852 0.713528 Electronic spatial extent (au): = 1247.4098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6327 Y= 2.3913 Z= 0.6888 Tot= 2.9763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9235 YY= -52.7956 ZZ= -49.9224 XY= -4.2903 XZ= -0.6184 YZ= -0.9262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7097 YY= -0.5817 ZZ= 2.2914 XY= -4.2903 XZ= -0.6184 YZ= -0.9262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5221 YYY= -2.0637 ZZZ= -3.5018 XYY= 2.1504 XXY= 3.8301 XXZ= 1.5302 XZZ= -4.3936 YZZ= -2.6233 YYZ= 2.0958 XYZ= 1.8269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1114.0041 YYYY= -307.4002 ZZZZ= -249.0270 XXXY= -6.6484 XXXZ= 6.0189 YYYX= 5.6770 YYYZ= 3.3642 ZZZX= 3.6256 ZZZY= 1.9136 XXYY= -242.9475 XXZZ= -223.6863 YYZZ= -94.4438 XXYZ= -2.3484 YYXZ= -0.0988 ZZXY= 3.0861 N-N= 4.076948947046D+02 E-N=-1.717268013157D+03 KE= 3.841937624405D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.95000 -0.33898 -0.31688 2 C(13) 0.00306 3.44462 1.22913 1.14900 3 H(1) -0.00033 -1.49741 -0.53431 -0.49948 4 H(1) -0.00016 -0.73436 -0.26204 -0.24496 5 C(13) -0.00883 -9.92779 -3.54248 -3.31156 6 C(13) -0.00099 -1.11428 -0.39760 -0.37168 7 H(1) -0.00040 -1.80132 -0.64275 -0.60085 8 H(1) -0.00008 -0.37527 -0.13391 -0.12518 9 C(13) 0.00005 0.05497 0.01961 0.01834 10 H(1) 0.00018 0.82153 0.29314 0.27403 11 H(1) 0.00003 0.12382 0.04418 0.04130 12 C(13) 0.00005 0.05271 0.01881 0.01758 13 H(1) 0.00003 0.14866 0.05305 0.04959 14 H(1) 0.00000 0.00979 0.00349 0.00326 15 H(1) 0.00000 0.00447 0.00160 0.00149 16 C(13) 0.00230 2.58013 0.92065 0.86064 17 H(1) -0.00044 -1.97224 -0.70375 -0.65787 18 H(1) -0.00024 -1.05887 -0.37783 -0.35320 19 H(1) -0.00007 -0.29910 -0.10673 -0.09977 20 O(17) 0.03990 -24.18865 -8.63111 -8.06847 21 O(17) 0.03882 -23.53110 -8.39648 -7.84913 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005073 0.006008 -0.000935 2 Atom 0.001608 0.011617 -0.013226 3 Atom -0.002673 0.006069 -0.003396 4 Atom -0.004702 0.013225 -0.008523 5 Atom -0.003250 0.008534 -0.005285 6 Atom 0.003015 0.000812 -0.003827 7 Atom 0.000888 0.001333 -0.002221 8 Atom 0.003935 -0.000768 -0.003168 9 Atom 0.004942 -0.001764 -0.003178 10 Atom 0.008614 -0.004300 -0.004315 11 Atom 0.002624 -0.001825 -0.000798 12 Atom 0.002306 -0.001099 -0.001206 13 Atom 0.001261 -0.000467 -0.000794 14 Atom 0.001999 -0.001047 -0.000952 15 Atom 0.001579 -0.000800 -0.000779 16 Atom -0.007783 -0.005110 0.012893 17 Atom -0.002308 0.001960 0.000347 18 Atom -0.002311 -0.004006 0.006317 19 Atom -0.005889 0.000891 0.004998 20 Atom -0.639625 -0.371148 1.010772 21 Atom -1.115138 -0.756076 1.871215 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000755 -0.000397 -0.006417 2 Atom -0.010672 0.004610 -0.005113 3 Atom 0.000940 0.000360 0.000643 4 Atom -0.004785 -0.000242 -0.001320 5 Atom 0.006951 0.001978 0.004424 6 Atom 0.006980 0.000365 0.000274 7 Atom 0.003533 0.000364 0.000221 8 Atom 0.005771 -0.003387 -0.002525 9 Atom 0.002774 0.001815 0.000879 10 Atom -0.001035 0.002242 -0.000309 11 Atom 0.001487 0.002449 0.000782 12 Atom 0.000800 0.000024 -0.000039 13 Atom 0.000836 0.000097 0.000041 14 Atom 0.000492 -0.000629 -0.000110 15 Atom 0.000140 0.000254 0.000007 16 Atom 0.002758 -0.004563 0.010629 17 Atom 0.002206 0.001280 0.004085 18 Atom 0.001999 0.005884 0.003864 19 Atom 0.000135 -0.000592 0.010577 20 Atom -0.293140 0.654320 -0.835693 21 Atom -0.561908 1.178810 -1.573056 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.735 -0.976 -0.912 0.9911 -0.1104 -0.0750 1 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 0.1207 0.5021 0.8563 Bcc 0.0099 5.272 1.881 1.759 0.0569 0.8577 -0.5110 Baa -0.0148 -1.980 -0.706 -0.660 -0.2053 0.1056 0.9730 2 C(13) Bbb -0.0050 -0.677 -0.242 -0.226 0.8207 0.5602 0.1123 Bcc 0.0198 2.657 0.948 0.886 -0.5332 0.8216 -0.2016 Baa -0.0036 -1.895 -0.676 -0.632 -0.3538 -0.0279 0.9349 3 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.9291 -0.1256 0.3479 Bcc 0.0062 3.317 1.184 1.106 0.1077 0.9917 0.0704 Baa -0.0087 -4.641 -1.656 -1.548 0.1760 0.0974 0.9796 4 H(1) Bbb -0.0058 -3.089 -1.102 -1.030 0.9544 0.2267 -0.1940 Bcc 0.0145 7.730 2.758 2.578 -0.2410 0.9691 -0.0531 Baa -0.0066 -0.885 -0.316 -0.295 0.3034 -0.3931 0.8680 5 C(13) Bbb -0.0064 -0.864 -0.308 -0.288 0.8622 -0.2745 -0.4257 Bcc 0.0130 1.749 0.624 0.584 0.4056 0.8776 0.2557 Baa -0.0052 -0.692 -0.247 -0.231 -0.6500 0.7596 0.0222 6 C(13) Bbb -0.0038 -0.516 -0.184 -0.172 -0.0125 -0.0399 0.9991 Bcc 0.0090 1.207 0.431 0.403 0.7598 0.6492 0.0355 Baa -0.0025 -1.325 -0.473 -0.442 0.6747 -0.5995 -0.4305 7 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 0.2774 -0.3346 0.9006 Bcc 0.0047 2.494 0.890 0.832 0.6840 0.7271 0.0595 Baa -0.0048 -2.572 -0.918 -0.858 -0.2425 0.7378 0.6300 8 H(1) Bbb -0.0044 -2.363 -0.843 -0.788 0.5727 -0.4153 0.7068 Bcc 0.0092 4.935 1.761 1.646 0.7831 0.5322 -0.3218 Baa -0.0036 -0.490 -0.175 -0.163 -0.1101 -0.2824 0.9530 9 C(13) Bbb -0.0027 -0.364 -0.130 -0.121 -0.3784 0.8985 0.2225 Bcc 0.0064 0.854 0.305 0.285 0.9191 0.3361 0.2058 Baa -0.0047 -2.530 -0.903 -0.844 -0.1290 0.3475 0.9288 10 H(1) Bbb -0.0043 -2.314 -0.826 -0.772 0.1320 0.9343 -0.3312 Bcc 0.0091 4.844 1.728 1.616 0.9828 -0.0798 0.1664 Baa -0.0023 -1.218 -0.434 -0.406 -0.2178 0.9645 -0.1493 11 H(1) Bbb -0.0021 -1.107 -0.395 -0.369 -0.4696 0.0305 0.8824 Bcc 0.0044 2.325 0.829 0.775 0.8556 0.2622 0.4463 Baa -0.0013 -0.174 -0.062 -0.058 -0.1989 0.8832 0.4247 12 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.0890 -0.4153 0.9053 Bcc 0.0025 0.333 0.119 0.111 0.9760 0.2179 0.0040 Baa -0.0008 -0.430 -0.153 -0.143 -0.3616 0.9145 -0.1813 13 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.1079 0.1521 0.9824 Bcc 0.0016 0.856 0.305 0.286 0.9261 0.3748 0.0437 Baa -0.0011 -0.601 -0.215 -0.201 -0.1082 0.9694 0.2202 14 H(1) Bbb -0.0011 -0.576 -0.205 -0.192 0.2260 -0.1917 0.9551 Bcc 0.0022 1.177 0.420 0.393 0.9681 0.1531 -0.1983 Baa -0.0008 -0.435 -0.155 -0.145 -0.1119 0.7659 0.6331 15 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.0441 -0.6403 0.7669 Bcc 0.0016 0.861 0.307 0.287 0.9927 0.0579 0.1054 Baa -0.0136 -1.822 -0.650 -0.608 -0.6243 0.6818 -0.3813 16 C(13) Bbb -0.0046 -0.616 -0.220 -0.205 0.7723 0.6119 -0.1704 Bcc 0.0182 2.438 0.870 0.813 -0.1171 0.4009 0.9086 Baa -0.0034 -1.832 -0.654 -0.611 0.7017 -0.5898 0.3997 17 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 -0.6516 -0.3043 0.6948 Bcc 0.0061 3.242 1.157 1.081 0.2881 0.7480 0.5979 Baa -0.0053 -2.845 -1.015 -0.949 -0.6846 0.7210 0.1066 18 H(1) Bbb -0.0053 -2.808 -1.002 -0.937 0.5857 0.6313 -0.5083 Bcc 0.0106 5.653 2.017 1.886 0.4338 0.2855 0.8546 Baa -0.0079 -4.238 -1.512 -1.414 -0.2286 0.7486 -0.6223 19 H(1) Bbb -0.0058 -3.086 -1.101 -1.029 0.9733 0.1882 -0.1311 Bcc 0.0137 7.323 2.613 2.443 -0.0189 0.6357 0.7717 Baa -0.8676 62.778 22.401 20.941 0.9463 0.0154 -0.3228 20 O(17) Bbb -0.7629 55.206 19.699 18.415 0.1173 0.9144 0.3875 Bcc 1.6305 -117.984 -42.100 -39.355 0.3011 -0.4046 0.8635 Baa -1.5298 110.692 39.498 36.923 0.9273 0.3354 -0.1663 21 O(17) Bbb -1.4897 107.792 38.463 35.956 -0.2223 0.8508 0.4762 Bcc 3.0194 -218.484 -77.961 -72.879 0.3012 -0.4046 0.8635 --------------------------------------------------------------------------------- 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 -0.000193072 -0.000289923 0.003898998 2 6 0.001085316 -0.000396365 0.000527402 3 1 -0.000282432 -0.003790518 -0.000782414 4 1 0.003682056 0.000306615 -0.000122205 5 6 -0.001697831 -0.005157639 -0.001610302 6 6 -0.000216270 0.000079369 0.000431622 7 1 -0.001115869 -0.003649845 -0.000449684 8 1 -0.000369273 0.000175109 0.003694072 9 6 -0.000392790 0.000396793 -0.000240899 10 1 0.000823541 0.003906955 0.000320476 11 1 -0.000274500 -0.000329301 -0.003943981 12 6 -0.000562197 0.000042930 0.000153219 13 1 -0.001779540 -0.003682395 -0.000399996 14 1 -0.000702899 0.000834933 0.003956778 15 1 -0.003092093 0.002470234 -0.001758950 16 6 0.000692854 0.000360234 -0.001077459 17 1 -0.000850407 -0.003198375 -0.002103334 18 1 -0.001529367 0.002378115 -0.002284093 19 1 0.003390484 0.000438865 -0.001332931 20 8 -0.016414126 0.001368294 0.006357334 21 8 0.019798416 0.007735915 -0.003233652 ------------------------------------------------------------------- Cartesian Forces: Max 0.019798416 RMS 0.004002699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021436546 RMS 0.003150327 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 --- 0.00275 0.00285 0.00318 0.00336 0.00384 Eigenvalues --- 0.00399 0.03092 0.03543 0.03761 0.04679 Eigenvalues --- 0.04801 0.05439 0.05456 0.05544 0.05582 Eigenvalues --- 0.05706 0.05728 0.06136 0.06907 0.08193 Eigenvalues --- 0.08993 0.12106 0.12672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16216 0.16885 0.21892 Eigenvalues --- 0.21984 0.25000 0.28775 0.28841 0.29066 Eigenvalues --- 0.29526 0.29633 0.32121 0.33754 0.33790 Eigenvalues --- 0.33918 0.33943 0.33974 0.34003 0.34098 Eigenvalues --- 0.34103 0.34145 0.34176 0.34372 0.34378 Eigenvalues --- 0.34433 0.61949 RFO step: Lambda=-2.68038274D-03 EMin= 2.74788659D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02716206 RMS(Int)= 0.00010225 Iteration 2 RMS(Cart)= 0.00014592 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07035 -0.00386 0.00000 -0.01122 -0.01122 2.05913 R2 2.07086 -0.00383 0.00000 -0.01112 -0.01112 2.05974 R3 2.06707 -0.00363 0.00000 -0.01048 -0.01048 2.05659 R4 2.88919 -0.00693 0.00000 -0.02327 -0.02327 2.86592 R5 2.90475 -0.00779 0.00000 -0.02682 -0.02682 2.87793 R6 2.88701 -0.00699 0.00000 -0.02337 -0.02337 2.86364 R7 2.83924 -0.01011 0.00000 -0.03123 -0.03123 2.80801 R8 2.07747 -0.00383 0.00000 -0.01125 -0.01125 2.06622 R9 2.07686 -0.00371 0.00000 -0.01089 -0.01089 2.06598 R10 2.90335 -0.00701 0.00000 -0.02408 -0.02408 2.87927 R11 2.07326 -0.00399 0.00000 -0.01164 -0.01164 2.06161 R12 2.07427 -0.00395 0.00000 -0.01154 -0.01154 2.06274 R13 2.89865 -0.00641 0.00000 -0.02187 -0.02187 2.87678 R14 2.07468 -0.00407 0.00000 -0.01192 -0.01192 2.06276 R15 2.07374 -0.00407 0.00000 -0.01187 -0.01187 2.06187 R16 2.07165 -0.00432 0.00000 -0.01256 -0.01256 2.05910 R17 2.07157 -0.00386 0.00000 -0.01122 -0.01122 2.06035 R18 2.06696 -0.00356 0.00000 -0.01029 -0.01029 2.05668 R19 2.06606 -0.00361 0.00000 -0.01040 -0.01040 2.05566 R20 2.49431 -0.02144 0.00000 -0.03445 -0.03445 2.45985 A1 1.89133 0.00066 0.00000 0.00418 0.00418 1.89551 A2 1.89730 0.00073 0.00000 0.00484 0.00483 1.90214 A3 1.93637 -0.00059 0.00000 -0.00336 -0.00337 1.93300 A4 1.89360 0.00064 0.00000 0.00340 0.00339 1.89699 A5 1.91637 -0.00066 0.00000 -0.00427 -0.00428 1.91209 A6 1.92792 -0.00071 0.00000 -0.00440 -0.00441 1.92351 A7 1.94344 0.00006 0.00000 -0.00052 -0.00053 1.94291 A8 1.95423 0.00027 0.00000 0.00022 0.00021 1.95443 A9 1.87513 0.00000 0.00000 0.00316 0.00315 1.87828 A10 1.99443 -0.00059 0.00000 -0.00598 -0.00598 1.98844 A11 1.79414 0.00031 0.00000 0.00341 0.00341 1.79754 A12 1.89093 -0.00002 0.00000 0.00064 0.00065 1.89157 A13 1.87138 0.00063 0.00000 0.00004 0.00001 1.87139 A14 1.87703 0.00070 0.00000 0.00305 0.00307 1.88010 A15 2.03880 -0.00246 0.00000 -0.01265 -0.01266 2.02614 A16 1.85260 -0.00020 0.00000 0.00488 0.00486 1.85747 A17 1.90986 0.00067 0.00000 0.00125 0.00121 1.91107 A18 1.90521 0.00083 0.00000 0.00493 0.00493 1.91014 A19 1.91225 0.00019 0.00000 -0.00081 -0.00081 1.91145 A20 1.91932 0.00016 0.00000 -0.00145 -0.00145 1.91787 A21 1.95410 -0.00133 0.00000 -0.00705 -0.00706 1.94704 A22 1.86081 -0.00009 0.00000 0.00321 0.00320 1.86401 A23 1.91147 0.00057 0.00000 0.00355 0.00354 1.91501 A24 1.90352 0.00056 0.00000 0.00311 0.00309 1.90661 A25 1.94302 -0.00055 0.00000 -0.00368 -0.00369 1.93933 A26 1.94139 -0.00061 0.00000 -0.00405 -0.00406 1.93733 A27 1.93980 -0.00024 0.00000 -0.00084 -0.00084 1.93896 A28 1.87844 0.00049 0.00000 0.00185 0.00183 1.88027 A29 1.87911 0.00049 0.00000 0.00358 0.00358 1.88268 A30 1.87910 0.00051 0.00000 0.00369 0.00369 1.88280 A31 1.91217 -0.00073 0.00000 -0.00453 -0.00454 1.90763 A32 1.94614 -0.00073 0.00000 -0.00455 -0.00456 1.94158 A33 1.92727 -0.00063 0.00000 -0.00371 -0.00372 1.92355 A34 1.89164 0.00072 0.00000 0.00412 0.00411 1.89575 A35 1.89396 0.00071 0.00000 0.00453 0.00452 1.89847 A36 1.89155 0.00073 0.00000 0.00461 0.00460 1.89615 A37 1.98113 -0.00413 0.00000 -0.01636 -0.01636 1.96476 D1 0.90231 0.00030 0.00000 0.00511 0.00511 0.90742 D2 -3.12387 -0.00023 0.00000 -0.00330 -0.00330 -3.12717 D3 -1.04970 -0.00010 0.00000 -0.00039 -0.00039 -1.05009 D4 -1.18791 0.00028 0.00000 0.00479 0.00480 -1.18311 D5 1.06911 -0.00025 0.00000 -0.00362 -0.00362 1.06549 D6 -3.13992 -0.00012 0.00000 -0.00070 -0.00070 -3.14062 D7 3.00757 0.00036 0.00000 0.00605 0.00605 3.01362 D8 -1.01860 -0.00017 0.00000 -0.00236 -0.00237 -1.02097 D9 1.05556 -0.00004 0.00000 0.00055 0.00055 1.05612 D10 0.99048 0.00006 0.00000 -0.01610 -0.01610 0.97438 D11 -0.99550 -0.00034 0.00000 -0.02320 -0.02319 -1.01869 D12 3.13988 -0.00027 0.00000 -0.02327 -0.02326 3.11662 D13 -1.24511 0.00014 0.00000 -0.01086 -0.01087 -1.25598 D14 3.05209 -0.00027 0.00000 -0.01796 -0.01797 3.03413 D15 0.90429 -0.00019 0.00000 -0.01803 -0.01803 0.88626 D16 2.99332 0.00025 0.00000 -0.01084 -0.01085 2.98247 D17 1.00733 -0.00015 0.00000 -0.01795 -0.01794 0.98939 D18 -1.14047 -0.00008 0.00000 -0.01801 -0.01801 -1.15848 D19 -1.17580 0.00006 0.00000 -0.00069 -0.00069 -1.17649 D20 3.01332 0.00011 0.00000 0.00005 0.00004 3.01337 D21 0.90928 0.00009 0.00000 -0.00025 -0.00025 0.90904 D22 1.05429 -0.00012 0.00000 -0.00636 -0.00636 1.04794 D23 -1.03977 -0.00008 0.00000 -0.00562 -0.00562 -1.04539 D24 3.13938 -0.00010 0.00000 -0.00592 -0.00592 3.13346 D25 3.04258 -0.00008 0.00000 -0.00512 -0.00511 3.03747 D26 0.94852 -0.00004 0.00000 -0.00438 -0.00438 0.94414 D27 -1.15552 -0.00006 0.00000 -0.00467 -0.00467 -1.16019 D28 -1.10972 -0.00006 0.00000 -0.00563 -0.00562 -1.11535 D29 3.12165 -0.00028 0.00000 -0.00798 -0.00798 3.11367 D30 1.00470 0.00024 0.00000 -0.00318 -0.00318 1.00152 D31 0.92895 0.00010 0.00000 0.00065 0.00064 0.92959 D32 -1.11089 0.00000 0.00000 -0.00192 -0.00192 -1.11281 D33 3.05322 0.00007 0.00000 -0.00012 -0.00012 3.05309 D34 3.05840 -0.00031 0.00000 -0.00753 -0.00753 3.05087 D35 1.01856 -0.00040 0.00000 -0.01010 -0.01009 1.00847 D36 -1.10052 -0.00034 0.00000 -0.00829 -0.00830 -1.10881 D37 -1.20426 0.00029 0.00000 0.00177 0.00177 -1.20249 D38 3.03909 0.00019 0.00000 -0.00080 -0.00079 3.03830 D39 0.92000 0.00026 0.00000 0.00100 0.00101 0.92101 D40 1.03498 -0.00010 0.00000 -0.00161 -0.00160 1.03338 D41 -1.05993 0.00007 0.00000 0.00127 0.00127 -1.05866 D42 3.12967 -0.00001 0.00000 -0.00012 -0.00012 3.12955 D43 -3.12349 -0.00034 0.00000 -0.00488 -0.00488 -3.12837 D44 1.06478 -0.00017 0.00000 -0.00200 -0.00201 1.06278 D45 -1.02880 -0.00025 0.00000 -0.00339 -0.00340 -1.03220 D46 -1.09318 0.00019 0.00000 0.00273 0.00274 -1.09044 D47 3.09509 0.00035 0.00000 0.00561 0.00561 3.10071 D48 1.00151 0.00027 0.00000 0.00422 0.00422 1.00573 Item Value Threshold Converged? Maximum Force 0.021437 0.000450 NO RMS Force 0.003150 0.000300 NO Maximum Displacement 0.074256 0.001800 NO RMS Displacement 0.027142 0.001200 NO Predicted change in Energy=-1.355161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.347933 1.327593 -1.769629 2 6 0 -1.528946 1.359019 -0.695585 3 1 0 -1.324124 2.368010 -0.337796 4 1 0 -2.575287 1.127469 -0.505975 5 6 0 -0.634268 0.372022 0.029262 6 6 0 0.826168 0.559287 -0.359829 7 1 0 1.084415 1.601981 -0.155836 8 1 0 0.901515 0.428294 -1.442602 9 6 0 1.826954 -0.357328 0.332797 10 1 0 1.517705 -1.395943 0.206946 11 1 0 1.832466 -0.157610 1.405909 12 6 0 3.232989 -0.169422 -0.219681 13 1 0 3.570818 0.860801 -0.093077 14 1 0 3.268888 -0.402362 -1.285015 15 1 0 3.944325 -0.819458 0.288984 16 6 0 -0.877555 0.378394 1.524967 17 1 0 -0.552337 1.333194 1.938876 18 1 0 -0.325781 -0.419912 2.017666 19 1 0 -1.937231 0.248967 1.733917 20 8 0 -0.947171 -0.984409 -0.490539 21 8 0 -2.166971 -1.352506 -0.224068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089644 0.000000 3 H 1.770079 1.089967 0.000000 4 H 1.772926 1.088300 1.769925 0.000000 5 C 2.158343 1.516581 2.143503 2.150520 0.000000 6 C 2.702693 2.509754 2.809933 3.451679 1.522936 7 H 2.931883 2.679556 2.533964 3.706910 2.121541 8 H 2.444525 2.707661 3.152232 3.668006 2.127953 9 C 4.164020 3.907106 4.219770 4.721005 2.584898 10 H 4.419997 4.205527 4.747639 4.860910 2.790745 11 H 4.733372 4.244471 4.402651 4.973432 2.874099 12 C 5.062434 5.023808 5.217259 5.958184 3.912903 13 H 5.217550 5.159344 5.127575 6.165728 4.235165 14 H 4.954052 5.144814 5.446829 6.091114 4.190659 15 H 6.070890 5.972590 6.189456 6.850389 4.738206 16 C 3.460723 2.513322 2.761863 2.751024 1.515375 17 H 3.792890 2.809772 2.617201 3.179929 2.139437 18 H 4.294435 3.460337 3.783834 3.717988 2.162423 19 H 3.712888 2.702109 3.026258 2.489176 2.149116 20 O 2.672459 2.423255 3.377002 2.666652 1.485936 21 O 3.200393 2.825203 3.816486 2.529125 2.321067 6 7 8 9 10 6 C 0.000000 7 H 1.093397 0.000000 8 H 1.093268 1.751217 0.000000 9 C 1.523642 2.151515 2.150739 0.000000 10 H 2.149972 3.050721 2.535456 1.090960 0.000000 11 H 2.155089 2.468763 3.053518 1.091553 1.752157 12 C 2.518620 2.785375 2.699735 1.522325 2.151409 13 H 2.774017 2.595281 3.022161 2.169394 3.065644 14 H 2.783455 3.172438 2.513817 2.167607 2.505951 15 H 3.470562 3.773634 3.716714 2.167659 2.495505 16 C 2.547126 2.858600 3.460354 3.045805 3.259252 17 H 2.789848 2.671895 3.790373 3.331423 3.838339 18 H 2.817498 3.286459 3.768178 2.734405 2.762207 19 H 3.480867 3.812106 4.263908 4.061996 4.119945 20 O 2.354743 3.305871 2.513921 2.960891 2.594505 21 O 3.554190 4.393764 3.751224 4.153542 3.710054 11 12 13 14 15 11 H 0.000000 12 C 2.145727 0.000000 13 H 2.511172 1.091566 0.000000 14 H 3.060112 1.091094 1.762799 0.000000 15 H 2.479014 1.089626 1.763165 1.762855 0.000000 16 C 2.765085 4.498941 4.758025 5.069376 5.119866 17 H 2.862488 4.609330 4.620865 5.292201 5.251288 18 H 2.258557 4.211094 4.612910 4.881563 4.624044 19 H 3.805721 5.542812 5.835310 6.053251 6.149964 20 O 3.465039 4.267470 4.896427 4.329564 4.955965 21 O 4.481083 5.528044 6.151269 5.619337 6.155916 16 17 18 19 20 16 C 0.000000 17 H 1.090289 0.000000 18 H 1.088347 1.769439 0.000000 19 H 1.087806 1.770730 1.767677 0.000000 20 O 2.433997 3.380715 2.644972 2.729402 0.000000 21 O 2.778081 3.807671 3.047144 2.539921 1.301697 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 -1.357185 1.358829 -1.737467 2 6 0 -1.534968 1.368204 -0.662465 3 1 0 -1.329513 2.369775 -0.284744 4 1 0 -2.580628 1.132298 -0.474478 5 6 0 -0.637667 0.367049 0.039359 6 6 0 0.821504 0.562966 -0.350218 7 1 0 1.079904 1.601403 -0.125732 8 1 0 0.893639 0.454170 -1.435665 9 6 0 1.824784 -0.367109 0.320510 10 1 0 1.515618 -1.403090 0.174386 11 1 0 1.833450 -0.189364 1.397459 12 6 0 3.229061 -0.167240 -0.232242 13 1 0 3.566813 0.860351 -0.085623 14 1 0 3.261845 -0.378337 -1.302219 15 1 0 3.942218 -0.827177 0.260885 16 6 0 -0.876438 0.342725 1.535608 17 1 0 -0.550394 1.289029 1.967967 18 1 0 -0.322824 -0.465206 2.010222 19 1 0 -1.935420 0.208519 1.745057 20 8 0 -0.951536 -0.978632 -0.507116 21 8 0 -2.170363 -1.352714 -0.244554 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2710027 1.1789542 1.1006199 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 411.9110114785 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 = 411.8974833292 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010654 -0.001364 0.000113 Ang= -1.23 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) = -386.823971983 A.U. after 16 cycles NFock= 16 Conv=0.31D-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 -0.000079701 0.000149579 -0.000072200 2 6 -0.000496606 0.000677083 -0.000137721 3 1 -0.000117623 -0.000051815 -0.000117481 4 1 -0.000074303 0.000264491 -0.000142837 5 6 0.000513381 -0.003052021 -0.001974158 6 6 0.000298515 0.001109164 0.000660570 7 1 0.000288863 -0.000014906 -0.000298302 8 1 0.000152961 0.000068524 -0.000026721 9 6 0.000585410 0.000329382 -0.000368866 10 1 -0.000029931 -0.000155633 0.000193744 11 1 0.000109817 -0.000086289 -0.000140348 12 6 0.000522658 -0.000571931 0.000336677 13 1 0.000018560 -0.000001847 -0.000046880 14 1 0.000081016 0.000041256 -0.000012475 15 1 0.000309206 0.000121105 -0.000203077 16 6 -0.000204309 0.000388451 0.001075461 17 1 0.000032744 -0.000123236 0.000133294 18 1 -0.000346865 0.000103330 0.000184068 19 1 0.000157811 0.000130986 0.000254538 20 8 -0.005380557 0.001394675 0.002399085 21 8 0.003658951 -0.000720348 -0.001696371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005380557 RMS 0.001076243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004933764 RMS 0.000728505 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= -1.28D-03 DEPred=-1.36D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1731D-01 Trust test= 9.45D-01 RLast= 1.06D-01 DXMaxT set to 3.17D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00284 0.00318 0.00337 0.00384 Eigenvalues --- 0.00398 0.03168 0.03586 0.03771 0.04720 Eigenvalues --- 0.04825 0.05469 0.05483 0.05589 0.05620 Eigenvalues --- 0.05751 0.05773 0.06125 0.06879 0.08124 Eigenvalues --- 0.08866 0.12052 0.12582 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16112 0.16223 0.16838 0.21903 Eigenvalues --- 0.22152 0.24560 0.28745 0.28961 0.29282 Eigenvalues --- 0.29576 0.30854 0.32934 0.33767 0.33821 Eigenvalues --- 0.33927 0.33949 0.33985 0.34050 0.34100 Eigenvalues --- 0.34131 0.34163 0.34327 0.34371 0.34421 Eigenvalues --- 0.36953 0.56599 RFO step: Lambda=-2.09712146D-04 EMin= 2.75743369D-03 Quartic linear search produced a step of -0.05405. Iteration 1 RMS(Cart)= 0.01617785 RMS(Int)= 0.00012971 Iteration 2 RMS(Cart)= 0.00017759 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05913 0.00005 0.00061 -0.00133 -0.00073 2.05840 R2 2.05974 -0.00011 0.00060 -0.00177 -0.00117 2.05857 R3 2.05659 -0.00001 0.00057 -0.00141 -0.00084 2.05575 R4 2.86592 0.00135 0.00126 0.00126 0.00252 2.86844 R5 2.87793 0.00232 0.00145 0.00407 0.00552 2.88345 R6 2.86364 0.00169 0.00126 0.00229 0.00355 2.86719 R7 2.80801 -0.00050 0.00169 -0.00559 -0.00390 2.80411 R8 2.06622 0.00000 0.00061 -0.00149 -0.00088 2.06534 R9 2.06598 0.00003 0.00059 -0.00136 -0.00077 2.06521 R10 2.87927 0.00113 0.00130 0.00053 0.00183 2.88110 R11 2.06161 0.00013 0.00063 -0.00116 -0.00053 2.06108 R12 2.06274 -0.00015 0.00062 -0.00195 -0.00133 2.06141 R13 2.87678 0.00078 0.00118 -0.00035 0.00083 2.87761 R14 2.06276 0.00000 0.00064 -0.00158 -0.00093 2.06183 R15 2.06187 0.00001 0.00064 -0.00155 -0.00091 2.06096 R16 2.05910 0.00003 0.00068 -0.00156 -0.00088 2.05821 R17 2.06035 -0.00005 0.00061 -0.00161 -0.00101 2.05934 R18 2.05668 -0.00017 0.00056 -0.00182 -0.00126 2.05541 R19 2.05566 -0.00012 0.00056 -0.00170 -0.00114 2.05452 R20 2.45985 -0.00357 0.00186 -0.00997 -0.00811 2.45174 A1 1.89551 -0.00016 -0.00023 -0.00083 -0.00106 1.89445 A2 1.90214 -0.00023 -0.00026 -0.00023 -0.00050 1.90164 A3 1.93300 0.00015 0.00018 0.00046 0.00065 1.93365 A4 1.89699 -0.00024 -0.00018 -0.00101 -0.00119 1.89579 A5 1.91209 0.00007 0.00023 -0.00038 -0.00015 1.91194 A6 1.92351 0.00039 0.00024 0.00193 0.00217 1.92568 A7 1.94291 -0.00026 0.00003 -0.00398 -0.00397 1.93895 A8 1.95443 -0.00015 -0.00001 -0.00346 -0.00348 1.95096 A9 1.87828 0.00000 -0.00017 0.00112 0.00096 1.87925 A10 1.98844 0.00010 0.00032 -0.00114 -0.00085 1.98760 A11 1.79754 0.00022 -0.00018 0.00496 0.00478 1.80232 A12 1.89157 0.00012 -0.00004 0.00370 0.00366 1.89524 A13 1.87139 -0.00013 0.00000 0.00309 0.00308 1.87447 A14 1.88010 -0.00048 -0.00017 -0.00249 -0.00265 1.87745 A15 2.02614 0.00146 0.00068 0.00566 0.00634 2.03248 A16 1.85747 0.00010 -0.00026 -0.00277 -0.00303 1.85444 A17 1.91107 -0.00052 -0.00007 -0.00075 -0.00084 1.91023 A18 1.91014 -0.00049 -0.00027 -0.00335 -0.00361 1.90653 A19 1.91145 -0.00015 0.00004 0.00000 0.00004 1.91149 A20 1.91787 -0.00016 0.00008 -0.00040 -0.00032 1.91755 A21 1.94704 0.00071 0.00038 0.00271 0.00309 1.95013 A22 1.86401 0.00005 -0.00017 -0.00130 -0.00147 1.86254 A23 1.91501 -0.00023 -0.00019 -0.00038 -0.00057 1.91444 A24 1.90661 -0.00025 -0.00017 -0.00081 -0.00097 1.90563 A25 1.93933 -0.00007 0.00020 -0.00120 -0.00100 1.93833 A26 1.93733 0.00002 0.00022 -0.00064 -0.00042 1.93691 A27 1.93896 0.00056 0.00005 0.00363 0.00367 1.94263 A28 1.88027 -0.00007 -0.00010 -0.00103 -0.00113 1.87914 A29 1.88268 -0.00021 -0.00019 -0.00042 -0.00062 1.88207 A30 1.88280 -0.00024 -0.00020 -0.00044 -0.00064 1.88215 A31 1.90763 0.00009 0.00025 -0.00014 0.00010 1.90773 A32 1.94158 0.00037 0.00025 0.00169 0.00194 1.94352 A33 1.92355 0.00030 0.00020 0.00118 0.00138 1.92493 A34 1.89575 -0.00022 -0.00022 -0.00059 -0.00081 1.89494 A35 1.89847 -0.00022 -0.00024 -0.00091 -0.00116 1.89732 A36 1.89615 -0.00034 -0.00025 -0.00132 -0.00157 1.89458 A37 1.96476 0.00493 0.00088 0.01648 0.01736 1.98212 D1 0.90742 0.00007 -0.00028 0.00330 0.00301 0.91043 D2 -3.12717 -0.00013 0.00018 -0.00443 -0.00425 -3.13142 D3 -1.05009 -0.00007 0.00002 -0.00120 -0.00118 -1.05127 D4 -1.18311 0.00013 -0.00026 0.00428 0.00402 -1.17909 D5 1.06549 -0.00007 0.00020 -0.00344 -0.00324 1.06225 D6 -3.14062 -0.00001 0.00004 -0.00021 -0.00018 -3.14079 D7 3.01362 0.00014 -0.00033 0.00458 0.00425 3.01787 D8 -1.02097 -0.00006 0.00013 -0.00315 -0.00301 -1.02398 D9 1.05612 0.00000 -0.00003 0.00008 0.00005 1.05616 D10 0.97438 -0.00026 0.00087 -0.01563 -0.01477 0.95962 D11 -1.01869 -0.00007 0.00125 -0.01274 -0.01149 -1.03018 D12 3.11662 -0.00005 0.00126 -0.01033 -0.00906 3.10756 D13 -1.25598 0.00009 0.00059 -0.00647 -0.00589 -1.26187 D14 3.03413 0.00028 0.00097 -0.00358 -0.00261 3.03152 D15 0.88626 0.00029 0.00097 -0.00117 -0.00019 0.88607 D16 2.98247 -0.00025 0.00059 -0.01340 -0.01282 2.96964 D17 0.98939 -0.00006 0.00097 -0.01051 -0.00954 0.97985 D18 -1.15848 -0.00004 0.00097 -0.00810 -0.00712 -1.16560 D19 -1.17649 0.00007 0.00004 -0.01561 -0.01557 -1.19206 D20 3.01337 0.00004 0.00000 -0.01585 -0.01585 2.99752 D21 0.90904 0.00003 0.00001 -0.01609 -0.01608 0.89295 D22 1.04794 -0.00033 0.00034 -0.02509 -0.02475 1.02319 D23 -1.04539 -0.00036 0.00030 -0.02533 -0.02503 -1.07042 D24 3.13346 -0.00037 0.00032 -0.02558 -0.02526 3.10820 D25 3.03747 0.00008 0.00028 -0.01729 -0.01701 3.02046 D26 0.94414 0.00006 0.00024 -0.01753 -0.01729 0.92685 D27 -1.16019 0.00004 0.00025 -0.01778 -0.01752 -1.17771 D28 -1.11535 0.00001 0.00030 0.00628 0.00659 -1.10876 D29 3.11367 0.00019 0.00043 0.00793 0.00837 3.12204 D30 1.00152 -0.00010 0.00017 0.00491 0.00507 1.00660 D31 0.92959 -0.00027 -0.00003 -0.02378 -0.02382 0.90577 D32 -1.11281 -0.00015 0.00010 -0.02198 -0.02187 -1.13468 D33 3.05309 -0.00020 0.00001 -0.02248 -0.02247 3.03062 D34 3.05087 0.00018 0.00041 -0.01623 -0.01583 3.03504 D35 1.00847 0.00030 0.00055 -0.01443 -0.01388 0.99459 D36 -1.10881 0.00025 0.00045 -0.01493 -0.01448 -1.12330 D37 -1.20249 -0.00028 -0.00010 -0.02190 -0.02199 -1.22448 D38 3.03830 -0.00016 0.00004 -0.02009 -0.02004 3.01825 D39 0.92101 -0.00021 -0.00005 -0.02059 -0.02064 0.90037 D40 1.03338 -0.00007 0.00009 -0.00206 -0.00197 1.03140 D41 -1.05866 0.00005 -0.00007 0.00047 0.00040 -1.05826 D42 3.12955 -0.00002 0.00001 -0.00097 -0.00096 3.12858 D43 -3.12837 0.00005 0.00026 -0.00053 -0.00026 -3.12863 D44 1.06278 0.00018 0.00011 0.00200 0.00211 1.06489 D45 -1.03220 0.00011 0.00018 0.00056 0.00075 -1.03145 D46 -1.09044 -0.00017 -0.00015 -0.00278 -0.00293 -1.09337 D47 3.10071 -0.00004 -0.00030 -0.00025 -0.00056 3.10015 D48 1.00573 -0.00012 -0.00023 -0.00169 -0.00192 1.00381 Item Value Threshold Converged? Maximum Force 0.004934 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.056936 0.001800 NO RMS Displacement 0.016148 0.001200 NO Predicted change in Energy=-1.088141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.343033 1.334957 -1.766312 2 6 0 -1.528087 1.360480 -0.693190 3 1 0 -1.321840 2.366541 -0.329891 4 1 0 -2.575950 1.132950 -0.509782 5 6 0 -0.637999 0.366684 0.030806 6 6 0 0.826265 0.560423 -0.352126 7 1 0 1.080262 1.604935 -0.154697 8 1 0 0.904990 0.425714 -1.433793 9 6 0 1.835584 -0.347352 0.341890 10 1 0 1.523073 -1.387028 0.237074 11 1 0 1.854414 -0.131660 1.411039 12 6 0 3.236622 -0.172758 -0.228573 13 1 0 3.577121 0.858454 -0.123206 14 1 0 3.259861 -0.422164 -1.290031 15 1 0 3.954111 -0.814651 0.280790 16 6 0 -0.887594 0.373480 1.527374 17 1 0 -0.545236 1.319840 1.945421 18 1 0 -0.355280 -0.436233 2.021388 19 1 0 -1.949690 0.265329 1.732962 20 8 0 -0.951439 -0.985080 -0.494893 21 8 0 -2.167517 -1.366781 -0.252559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089260 0.000000 3 H 1.768592 1.089350 0.000000 4 H 1.771936 1.087853 1.768304 0.000000 5 C 2.159689 1.517912 2.144100 2.152917 0.000000 6 C 2.702902 2.509858 2.806584 3.453652 1.525858 7 H 2.922764 2.674550 2.526031 3.703612 2.126052 8 H 2.447631 2.709639 3.153440 3.670276 2.128227 9 C 4.168726 3.911823 4.217324 4.730568 2.593305 10 H 4.431401 4.209960 4.743865 4.869299 2.790750 11 H 4.740273 4.253889 4.400049 4.991685 2.892320 12 C 5.060739 5.026841 5.218992 5.964054 3.920582 13 H 5.209104 5.161401 5.129997 6.171311 4.246504 14 H 4.949843 5.143781 5.448920 6.089652 4.190491 15 H 6.072164 5.977820 6.191008 6.860019 4.748213 16 C 3.461246 2.513026 2.758675 2.752698 1.517253 17 H 3.796534 2.816010 2.622163 3.191669 2.140761 18 H 4.296445 3.460142 3.783952 3.714907 2.164953 19 H 3.709050 2.695054 3.010755 2.484929 2.151311 20 O 2.674402 2.423530 3.376061 2.669328 1.483871 21 O 3.204778 2.835661 3.828686 2.545906 2.329082 6 7 8 9 10 6 C 0.000000 7 H 1.092931 0.000000 8 H 1.092862 1.748533 0.000000 9 C 1.524610 2.151402 2.148647 0.000000 10 H 2.150643 3.049821 2.541624 1.090677 0.000000 11 H 2.155184 2.463047 3.050432 1.090851 1.750409 12 C 2.522427 2.795628 2.692068 1.522767 2.151169 13 H 2.776407 2.606248 3.007521 2.168694 3.064491 14 H 2.787030 3.185713 2.506987 2.167333 2.505883 15 H 3.474886 3.781938 3.711528 2.170314 2.497894 16 C 2.550447 2.866758 3.461877 3.056250 3.252011 17 H 2.781447 2.670958 3.784402 3.319509 3.810969 18 H 2.832479 3.310965 3.777500 2.761973 2.759709 19 H 3.484336 3.812926 4.266527 4.079063 4.126505 20 O 2.359914 3.309338 2.513603 2.978993 2.611617 21 O 3.561848 4.403264 3.748153 4.173418 3.722983 11 12 13 14 15 11 H 0.000000 12 C 2.144881 0.000000 13 H 2.510369 1.091073 0.000000 14 H 3.058669 1.090614 1.761283 0.000000 15 H 2.480457 1.089160 1.761992 1.761678 0.000000 16 C 2.790575 4.515626 4.784694 5.076633 5.138846 17 H 2.854949 4.610482 4.635291 5.289753 5.250826 18 H 2.312583 4.246587 4.662540 4.902544 4.663018 19 H 3.838286 5.562137 5.860273 6.062224 6.174952 20 O 3.497673 4.274418 4.903532 4.322519 4.969422 21 O 4.524269 5.534526 6.161921 5.605808 6.169574 16 17 18 19 20 16 C 0.000000 17 H 1.089756 0.000000 18 H 1.087678 1.767950 0.000000 19 H 1.087203 1.769074 1.765651 0.000000 20 O 2.437073 3.381241 2.643540 2.742876 0.000000 21 O 2.799084 3.831559 3.053024 2.579443 1.297407 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 -1.351614 1.322065 -1.766753 2 6 0 -1.531837 1.355598 -0.693029 3 1 0 -1.322428 2.363923 -0.337908 4 1 0 -2.579218 1.131035 -0.503323 5 6 0 -0.640050 0.365647 0.034135 6 6 0 0.822786 0.554333 -0.356700 7 1 0 1.079262 1.599840 -0.167932 8 1 0 0.896474 0.411721 -1.437708 9 6 0 1.833800 -0.350002 0.339335 10 1 0 1.519231 -1.389916 0.243403 11 1 0 1.857734 -0.126653 1.406808 12 6 0 3.232543 -0.181711 -0.238604 13 1 0 3.575090 0.849699 -0.142185 14 1 0 3.250661 -0.438785 -1.298332 15 1 0 3.951315 -0.821044 0.272168 16 6 0 -0.882950 0.383602 1.531711 17 1 0 -0.537278 1.332408 1.941403 18 1 0 -0.349678 -0.423368 2.029169 19 1 0 -1.944282 0.278595 1.742801 20 8 0 -0.957905 -0.989374 -0.480413 21 8 0 -2.173473 -1.367417 -0.229924 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2527533 1.1745073 1.0960908 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 411.4107818351 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 = 411.3972464035 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.012066 0.000164 0.000445 Ang= 1.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824061072 A.U. after 16 cycles NFock= 16 Conv=0.28D-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 0.000014472 0.000039092 -0.000333290 2 6 -0.000124703 0.000241700 -0.000075017 3 1 -0.000005960 0.000289679 0.000085876 4 1 -0.000324948 -0.000067307 -0.000015738 5 6 -0.000215703 -0.000990092 -0.000524120 6 6 0.000004051 -0.000164568 -0.000024703 7 1 -0.000129713 0.000213231 0.000053819 8 1 0.000004264 -0.000009491 -0.000413550 9 6 -0.000065275 -0.000059694 -0.000046603 10 1 -0.000128663 -0.000384242 0.000007409 11 1 -0.000129349 0.000019170 0.000508783 12 6 -0.000110928 -0.000017840 0.000016543 13 1 0.000170766 0.000340296 0.000004116 14 1 0.000051239 -0.000077153 -0.000339977 15 1 0.000177403 -0.000149130 0.000158234 16 6 -0.000023298 0.000045142 0.000066707 17 1 0.000099201 0.000208747 0.000141012 18 1 0.000262241 -0.000322735 0.000167935 19 1 -0.000387839 -0.000075030 0.000192633 20 8 0.000530795 0.000387502 0.000086970 21 8 0.000331945 0.000532724 0.000282963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990092 RMS 0.000256929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310551 RMS 0.000259827 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= -8.91D-05 DEPred=-1.09D-04 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 5.3366D-01 2.7991D-01 Trust test= 8.19D-01 RLast= 9.33D-02 DXMaxT set to 3.17D-01 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00289 0.00317 0.00341 0.00382 Eigenvalues --- 0.00406 0.03155 0.03566 0.03863 0.04736 Eigenvalues --- 0.04802 0.05449 0.05487 0.05572 0.05608 Eigenvalues --- 0.05746 0.05769 0.06187 0.06904 0.08159 Eigenvalues --- 0.08967 0.12075 0.12651 0.15907 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16041 0.16211 0.16812 0.21844 Eigenvalues --- 0.22287 0.25885 0.28573 0.28909 0.29291 Eigenvalues --- 0.29575 0.30016 0.33747 0.33813 0.33920 Eigenvalues --- 0.33944 0.33985 0.34044 0.34099 0.34127 Eigenvalues --- 0.34162 0.34281 0.34366 0.34416 0.35839 Eigenvalues --- 0.38583 0.53652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.27883353D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85339 0.14661 Iteration 1 RMS(Cart)= 0.00652645 RMS(Int)= 0.00006224 Iteration 2 RMS(Cart)= 0.00006487 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00033 0.00011 0.00064 0.00075 2.05915 R2 2.05857 0.00030 0.00017 0.00044 0.00061 2.05919 R3 2.05575 0.00032 0.00012 0.00059 0.00072 2.05646 R4 2.86844 0.00075 -0.00037 0.00284 0.00247 2.87091 R5 2.88345 -0.00017 -0.00081 0.00101 0.00021 2.88366 R6 2.86719 0.00057 -0.00052 0.00259 0.00207 2.86927 R7 2.80411 -0.00115 0.00057 -0.00399 -0.00341 2.80070 R8 2.06534 0.00018 0.00013 0.00025 0.00038 2.06572 R9 2.06521 0.00041 0.00011 0.00084 0.00096 2.06616 R10 2.88110 0.00031 -0.00027 0.00144 0.00117 2.88227 R11 2.06108 0.00040 0.00008 0.00088 0.00096 2.06204 R12 2.06141 0.00050 0.00019 0.00091 0.00111 2.06252 R13 2.87761 0.00034 -0.00012 0.00124 0.00112 2.87873 R14 2.06183 0.00038 0.00014 0.00071 0.00085 2.06268 R15 2.06096 0.00035 0.00013 0.00065 0.00078 2.06175 R16 2.05821 0.00028 0.00013 0.00048 0.00061 2.05882 R17 2.05934 0.00027 0.00015 0.00042 0.00056 2.05990 R18 2.05541 0.00045 0.00019 0.00078 0.00096 2.05638 R19 2.05452 0.00042 0.00017 0.00075 0.00092 2.05544 R20 2.45174 -0.00041 0.00119 -0.00263 -0.00144 2.45030 A1 1.89445 -0.00005 0.00016 -0.00046 -0.00031 1.89415 A2 1.90164 -0.00007 0.00007 -0.00065 -0.00058 1.90106 A3 1.93365 0.00007 -0.00009 0.00051 0.00041 1.93406 A4 1.89579 -0.00004 0.00017 -0.00052 -0.00034 1.89545 A5 1.91194 0.00007 0.00002 0.00039 0.00042 1.91236 A6 1.92568 0.00003 -0.00032 0.00068 0.00037 1.92605 A7 1.93895 0.00018 0.00058 0.00071 0.00130 1.94024 A8 1.95096 0.00005 0.00051 0.00020 0.00072 1.95167 A9 1.87925 0.00008 -0.00014 0.00142 0.00128 1.88053 A10 1.98760 -0.00015 0.00012 -0.00140 -0.00127 1.98633 A11 1.80232 -0.00011 -0.00070 -0.00042 -0.00112 1.80120 A12 1.89524 -0.00005 -0.00054 -0.00043 -0.00097 1.89426 A13 1.87447 0.00002 -0.00045 -0.00054 -0.00099 1.87348 A14 1.87745 0.00022 0.00039 0.00052 0.00091 1.87835 A15 2.03248 -0.00060 -0.00093 -0.00086 -0.00179 2.03069 A16 1.85444 -0.00009 0.00044 -0.00032 0.00012 1.85456 A17 1.91023 0.00028 0.00012 0.00068 0.00080 1.91104 A18 1.90653 0.00020 0.00053 0.00054 0.00107 1.90760 A19 1.91149 0.00002 -0.00001 0.00009 0.00008 1.91157 A20 1.91755 -0.00006 0.00005 -0.00059 -0.00055 1.91701 A21 1.95013 -0.00001 -0.00045 0.00096 0.00051 1.95063 A22 1.86254 -0.00005 0.00022 -0.00113 -0.00091 1.86162 A23 1.91444 0.00002 0.00008 0.00017 0.00025 1.91469 A24 1.90563 0.00008 0.00014 0.00041 0.00056 1.90619 A25 1.93833 0.00009 0.00015 0.00022 0.00036 1.93870 A26 1.93691 0.00006 0.00006 0.00024 0.00030 1.93722 A27 1.94263 -0.00005 -0.00054 0.00063 0.00009 1.94272 A28 1.87914 -0.00006 0.00017 -0.00047 -0.00030 1.87883 A29 1.88207 -0.00003 0.00009 -0.00043 -0.00034 1.88173 A30 1.88215 -0.00001 0.00009 -0.00025 -0.00016 1.88200 A31 1.90773 0.00004 -0.00001 0.00025 0.00023 1.90796 A32 1.94352 -0.00012 -0.00028 -0.00028 -0.00057 1.94296 A33 1.92493 0.00018 -0.00020 0.00153 0.00133 1.92626 A34 1.89494 -0.00001 0.00012 -0.00066 -0.00054 1.89440 A35 1.89732 -0.00006 0.00017 -0.00025 -0.00008 1.89724 A36 1.89458 -0.00004 0.00023 -0.00062 -0.00039 1.89419 A37 1.98212 -0.00131 -0.00255 0.00018 -0.00236 1.97976 D1 0.91043 0.00000 -0.00044 -0.00373 -0.00417 0.90627 D2 -3.13142 -0.00002 0.00062 -0.00486 -0.00424 -3.13566 D3 -1.05127 0.00000 0.00017 -0.00437 -0.00420 -1.05547 D4 -1.17909 -0.00001 -0.00059 -0.00372 -0.00431 -1.18340 D5 1.06225 -0.00004 0.00047 -0.00486 -0.00439 1.05786 D6 -3.14079 -0.00002 0.00003 -0.00437 -0.00434 3.13805 D7 3.01787 -0.00002 -0.00062 -0.00376 -0.00438 3.01349 D8 -1.02398 -0.00004 0.00044 -0.00489 -0.00445 -1.02844 D9 1.05616 -0.00003 -0.00001 -0.00440 -0.00441 1.05175 D10 0.95962 0.00001 0.00216 -0.00300 -0.00084 0.95878 D11 -1.03018 -0.00001 0.00168 -0.00262 -0.00093 -1.03111 D12 3.10756 -0.00003 0.00133 -0.00314 -0.00181 3.10575 D13 -1.26187 -0.00009 0.00086 -0.00274 -0.00187 -1.26374 D14 3.03152 -0.00010 0.00038 -0.00235 -0.00197 3.02955 D15 0.88607 -0.00012 0.00003 -0.00287 -0.00285 0.88323 D16 2.96964 0.00012 0.00188 -0.00126 0.00062 2.97026 D17 0.97985 0.00011 0.00140 -0.00088 0.00052 0.98037 D18 -1.16560 0.00009 0.00104 -0.00140 -0.00036 -1.16595 D19 -1.19206 -0.00005 0.00228 -0.00317 -0.00088 -1.19295 D20 2.99752 0.00001 0.00232 -0.00233 -0.00001 2.99751 D21 0.89295 0.00001 0.00236 -0.00239 -0.00003 0.89292 D22 1.02319 0.00010 0.00363 -0.00318 0.00045 1.02364 D23 -1.07042 0.00017 0.00367 -0.00234 0.00133 -1.06909 D24 3.10820 0.00017 0.00370 -0.00240 0.00131 3.10951 D25 3.02046 -0.00015 0.00249 -0.00476 -0.00227 3.01819 D26 0.92685 -0.00009 0.00254 -0.00393 -0.00139 0.92546 D27 -1.17771 -0.00009 0.00257 -0.00398 -0.00142 -1.17913 D28 -1.10876 -0.00006 -0.00097 -0.02198 -0.02295 -1.13171 D29 3.12204 -0.00024 -0.00123 -0.02321 -0.02443 3.09761 D30 1.00660 0.00002 -0.00074 -0.02116 -0.02190 0.98470 D31 0.90577 0.00006 0.00349 0.00088 0.00437 0.91014 D32 -1.13468 0.00014 0.00321 0.00254 0.00575 -1.12894 D33 3.03062 0.00008 0.00329 0.00179 0.00508 3.03570 D34 3.03504 -0.00013 0.00232 0.00008 0.00240 3.03744 D35 0.99459 -0.00005 0.00204 0.00174 0.00378 0.99836 D36 -1.12330 -0.00010 0.00212 0.00099 0.00311 -1.12019 D37 -1.22448 0.00004 0.00322 0.00038 0.00360 -1.22088 D38 3.01825 0.00012 0.00294 0.00204 0.00498 3.02323 D39 0.90037 0.00006 0.00303 0.00129 0.00431 0.90468 D40 1.03140 -0.00001 0.00029 -0.00275 -0.00246 1.02894 D41 -1.05826 -0.00003 -0.00006 -0.00247 -0.00252 -1.06079 D42 3.12858 -0.00003 0.00014 -0.00273 -0.00259 3.12599 D43 -3.12863 0.00001 0.00004 -0.00189 -0.00185 -3.13048 D44 1.06489 -0.00001 -0.00031 -0.00160 -0.00191 1.06298 D45 -1.03145 0.00000 -0.00011 -0.00186 -0.00197 -1.03343 D46 -1.09337 0.00001 0.00043 -0.00292 -0.00249 -1.09586 D47 3.10015 -0.00001 0.00008 -0.00263 -0.00255 3.09760 D48 1.00381 0.00000 0.00028 -0.00289 -0.00261 1.00120 Item Value Threshold Converged? Maximum Force 0.001311 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.043799 0.001800 NO RMS Displacement 0.006530 0.001200 NO Predicted change in Energy=-1.487848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.344164 1.343072 -1.768332 2 6 0 -1.530360 1.363981 -0.694905 3 1 0 -1.326679 2.369494 -0.327688 4 1 0 -2.578528 1.134052 -0.513998 5 6 0 -0.638678 0.368198 0.027140 6 6 0 0.825682 0.560594 -0.356536 7 1 0 1.079876 1.605157 -0.158527 8 1 0 0.904724 0.426156 -1.438724 9 6 0 1.832971 -0.349085 0.339294 10 1 0 1.520665 -1.389023 0.231239 11 1 0 1.846762 -0.136057 1.409652 12 6 0 3.236947 -0.173162 -0.225083 13 1 0 3.576609 0.858635 -0.118122 14 1 0 3.265481 -0.422421 -1.286874 15 1 0 3.952983 -0.814633 0.287537 16 6 0 -0.885410 0.372470 1.525304 17 1 0 -0.541169 1.317864 1.944764 18 1 0 -0.351784 -0.438761 2.016527 19 1 0 -1.947314 0.264211 1.734374 20 8 0 -0.951575 -0.981938 -0.497971 21 8 0 -2.158401 -1.372725 -0.229382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089656 0.000000 3 H 1.768983 1.089674 0.000000 4 H 1.772201 1.088233 1.768658 0.000000 5 C 2.161437 1.519221 2.145795 2.154619 0.000000 6 C 2.704380 2.512142 2.811692 3.455763 1.525967 7 H 2.921665 2.675667 2.530678 3.705700 2.125551 8 H 2.450892 2.713377 3.160715 3.672775 2.129367 9 C 4.171291 3.913586 4.221246 4.731715 2.592485 10 H 4.435073 4.212544 4.748285 4.870798 2.791458 11 H 4.740191 4.252555 4.400780 4.989669 2.888429 12 C 5.066277 5.030979 5.225161 5.967581 3.921371 13 H 5.212666 5.164222 5.135061 6.174001 4.246207 14 H 4.959596 5.151869 5.459191 6.096916 4.194540 15 H 6.077997 5.981521 6.196127 6.862978 4.748709 16 C 3.464183 2.515628 2.759783 2.757791 1.518351 17 H 3.799015 2.819304 2.624307 3.198457 2.142114 18 H 4.299408 3.462772 3.785771 3.719636 2.165907 19 H 3.714388 2.699026 3.011561 2.492033 2.153599 20 O 2.678361 2.424276 3.376655 2.669204 1.482064 21 O 3.225974 2.846175 3.834792 2.557625 2.325118 6 7 8 9 10 6 C 0.000000 7 H 1.093130 0.000000 8 H 1.093367 1.749178 0.000000 9 C 1.525229 2.152682 2.150346 0.000000 10 H 2.151624 3.051446 2.542250 1.091183 0.000000 11 H 2.155770 2.465588 3.052338 1.091438 1.750691 12 C 2.523861 2.796391 2.696548 1.523358 2.152247 13 H 2.777277 2.606263 3.011644 2.169814 3.066093 14 H 2.790066 3.187649 2.513229 2.168384 2.506665 15 H 3.476505 3.782737 3.716371 2.171144 2.499852 16 C 2.550402 2.866558 3.463080 3.052352 3.250639 17 H 2.781675 2.670984 3.785992 3.315537 3.809798 18 H 2.831354 3.310304 3.776990 2.755777 2.756141 19 H 3.485578 3.813802 4.269531 4.075897 4.125466 20 O 2.357552 3.306822 2.512686 2.975770 2.609489 21 O 3.557899 4.399913 3.752494 4.159601 3.707825 11 12 13 14 15 11 H 0.000000 12 C 2.146240 0.000000 13 H 2.513141 1.091521 0.000000 14 H 3.060395 1.091029 1.761785 0.000000 15 H 2.481083 1.089482 1.762397 1.762174 0.000000 16 C 2.781500 4.511695 4.779835 5.076425 5.133354 17 H 2.846479 4.604948 4.628443 5.287973 5.243219 18 H 2.300768 4.239617 4.655345 4.898708 4.654214 19 H 3.828926 5.559436 5.856519 6.064045 6.170150 20 O 3.490735 4.274611 4.902698 4.326545 4.969879 21 O 4.500790 5.527092 6.154810 5.607126 6.158545 16 17 18 19 20 16 C 0.000000 17 H 1.090054 0.000000 18 H 1.088188 1.768261 0.000000 19 H 1.087690 1.769659 1.766210 0.000000 20 O 2.435660 3.380011 2.641494 2.743674 0.000000 21 O 2.783008 3.818588 3.029895 2.565239 1.296643 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 -1.351836 1.370992 -1.740066 2 6 0 -1.534841 1.374228 -0.665892 3 1 0 -1.329324 2.373370 -0.282660 4 1 0 -2.582641 1.142061 -0.485711 5 6 0 -0.641771 0.365986 0.036893 6 6 0 0.821591 0.563697 -0.347887 7 1 0 1.077149 1.604655 -0.133342 8 1 0 0.897332 0.447168 -1.432385 9 6 0 1.830254 -0.358097 0.329770 10 1 0 1.516854 -1.395882 0.205415 11 1 0 1.847370 -0.162857 1.403467 12 6 0 3.232685 -0.173819 -0.235779 13 1 0 3.573433 0.855825 -0.112734 14 1 0 3.257894 -0.405456 -1.301637 15 1 0 3.949755 -0.824202 0.264006 16 6 0 -0.884068 0.345586 1.535647 17 1 0 -0.537883 1.283654 1.969700 18 1 0 -0.349598 -0.474051 2.011766 19 1 0 -1.945430 0.234616 1.746045 20 8 0 -0.957227 -0.975038 -0.509601 21 8 0 -2.163545 -1.369384 -0.243946 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2487416 1.1766122 1.0971299 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 411.4776943288 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 = 411.4641580120 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010803 0.000192 -0.000610 Ang= -1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824072243 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029888 -0.000016913 -0.000071219 2 6 0.000087861 -0.000090686 -0.000001132 3 1 -0.000005680 0.000058786 0.000051072 4 1 -0.000107560 -0.000097341 0.000056431 5 6 0.000020922 -0.000600864 0.000100716 6 6 0.000080953 0.000089871 -0.000005580 7 1 0.000014010 0.000062290 0.000011996 8 1 -0.000010005 -0.000019235 -0.000075025 9 6 -0.000004090 0.000012500 0.000011219 10 1 -0.000030154 -0.000058896 -0.000029868 11 1 0.000000795 0.000019230 0.000073784 12 6 -0.000138253 0.000036426 -0.000020345 13 1 0.000030503 0.000075585 0.000007716 14 1 0.000000373 -0.000018083 -0.000074374 15 1 0.000007873 -0.000054615 0.000061374 16 6 -0.000086466 0.000295670 0.000056452 17 1 0.000064076 0.000069962 0.000010738 18 1 0.000036057 -0.000089245 -0.000024627 19 1 0.000010855 0.000004244 0.000016012 20 8 0.000602158 0.000422164 -0.000173109 21 8 -0.000604115 -0.000100849 0.000017769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604115 RMS 0.000157582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596404 RMS 0.000090761 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= -1.12D-05 DEPred=-1.49D-05 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 5.3366D-01 1.3685D-01 Trust test= 7.51D-01 RLast= 4.56D-02 DXMaxT set to 3.17D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00272 0.00289 0.00315 0.00361 0.00394 Eigenvalues --- 0.00520 0.03164 0.03564 0.03829 0.04735 Eigenvalues --- 0.04810 0.05447 0.05488 0.05570 0.05605 Eigenvalues --- 0.05729 0.05746 0.06240 0.07547 0.08166 Eigenvalues --- 0.08949 0.12081 0.12643 0.15197 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16049 0.16473 0.16806 0.21560 Eigenvalues --- 0.22005 0.25190 0.27769 0.28906 0.29195 Eigenvalues --- 0.29567 0.30287 0.33412 0.33768 0.33835 Eigenvalues --- 0.33930 0.33947 0.33987 0.34057 0.34101 Eigenvalues --- 0.34133 0.34163 0.34319 0.34381 0.34579 Eigenvalues --- 0.37364 0.57585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.97822446D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76186 0.20085 0.03729 Iteration 1 RMS(Cart)= 0.00400454 RMS(Int)= 0.00002595 Iteration 2 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00008 -0.00015 0.00051 0.00036 2.05951 R2 2.05919 0.00007 -0.00010 0.00041 0.00030 2.05949 R3 2.05646 0.00013 -0.00014 0.00061 0.00048 2.05694 R4 2.87091 -0.00012 -0.00068 0.00109 0.00040 2.87131 R5 2.88366 -0.00002 -0.00025 0.00030 0.00004 2.88370 R6 2.86927 0.00005 -0.00063 0.00136 0.00074 2.87000 R7 2.80070 -0.00024 0.00096 -0.00255 -0.00159 2.79910 R8 2.06572 0.00006 -0.00006 0.00029 0.00023 2.06595 R9 2.06616 0.00008 -0.00020 0.00062 0.00042 2.06658 R10 2.88227 -0.00008 -0.00035 0.00046 0.00011 2.88237 R11 2.06204 0.00007 -0.00021 0.00061 0.00040 2.06244 R12 2.06252 0.00008 -0.00021 0.00067 0.00045 2.06297 R13 2.87873 -0.00008 -0.00030 0.00040 0.00010 2.87883 R14 2.06268 0.00008 -0.00017 0.00056 0.00040 2.06307 R15 2.06175 0.00008 -0.00015 0.00052 0.00037 2.06212 R16 2.05882 0.00007 -0.00011 0.00041 0.00030 2.05912 R17 2.05990 0.00009 -0.00010 0.00042 0.00032 2.06023 R18 2.05638 0.00007 -0.00018 0.00059 0.00041 2.05678 R19 2.05544 -0.00001 -0.00018 0.00040 0.00022 2.05566 R20 2.45030 0.00060 0.00065 -0.00044 0.00020 2.45050 A1 1.89415 0.00002 0.00011 0.00008 0.00019 1.89434 A2 1.90106 0.00005 0.00016 -0.00018 -0.00002 1.90104 A3 1.93406 -0.00001 -0.00012 0.00024 0.00011 1.93417 A4 1.89545 0.00004 0.00013 -0.00013 0.00000 1.89545 A5 1.91236 0.00002 -0.00009 0.00034 0.00025 1.91260 A6 1.92605 -0.00012 -0.00017 -0.00035 -0.00052 1.92553 A7 1.94024 0.00010 -0.00016 0.00032 0.00016 1.94040 A8 1.95167 -0.00005 -0.00004 -0.00033 -0.00037 1.95130 A9 1.88053 -0.00018 -0.00034 -0.00056 -0.00090 1.87963 A10 1.98633 -0.00009 0.00033 -0.00090 -0.00057 1.98576 A11 1.80120 0.00000 0.00009 0.00004 0.00013 1.80133 A12 1.89426 0.00022 0.00010 0.00152 0.00161 1.89588 A13 1.87348 0.00005 0.00012 -0.00018 -0.00006 1.87343 A14 1.87835 0.00003 -0.00012 0.00031 0.00019 1.87854 A15 2.03069 -0.00014 0.00019 -0.00119 -0.00100 2.02969 A16 1.85456 -0.00002 0.00008 0.00008 0.00016 1.85472 A17 1.91104 0.00004 -0.00016 0.00057 0.00041 1.91145 A18 1.90760 0.00005 -0.00012 0.00049 0.00037 1.90797 A19 1.91157 0.00001 -0.00002 -0.00008 -0.00010 1.91147 A20 1.91701 0.00002 0.00014 -0.00017 -0.00003 1.91698 A21 1.95063 -0.00007 -0.00024 0.00010 -0.00013 1.95050 A22 1.86162 0.00000 0.00027 -0.00038 -0.00011 1.86151 A23 1.91469 0.00002 -0.00004 0.00011 0.00007 1.91476 A24 1.90619 0.00002 -0.00010 0.00040 0.00030 1.90649 A25 1.93870 0.00002 -0.00005 0.00026 0.00021 1.93891 A26 1.93722 0.00001 -0.00006 0.00020 0.00014 1.93736 A27 1.94272 -0.00007 -0.00016 -0.00018 -0.00034 1.94238 A28 1.87883 0.00000 0.00011 -0.00013 -0.00002 1.87882 A29 1.88173 0.00002 0.00010 -0.00014 -0.00004 1.88169 A30 1.88200 0.00003 0.00006 -0.00002 0.00004 1.88204 A31 1.90796 -0.00003 -0.00006 0.00000 -0.00006 1.90791 A32 1.94296 -0.00009 0.00006 -0.00073 -0.00067 1.94229 A33 1.92626 0.00005 -0.00037 0.00105 0.00068 1.92695 A34 1.89440 0.00005 0.00016 -0.00021 -0.00005 1.89435 A35 1.89724 0.00001 0.00006 0.00012 0.00019 1.89742 A36 1.89419 0.00002 0.00015 -0.00025 -0.00009 1.89410 A37 1.97976 -0.00006 -0.00008 -0.00061 -0.00069 1.97907 D1 0.90627 0.00002 0.00088 -0.00363 -0.00275 0.90351 D2 -3.13566 -0.00006 0.00117 -0.00485 -0.00368 -3.13934 D3 -1.05547 0.00006 0.00104 -0.00353 -0.00249 -1.05796 D4 -1.18340 -0.00001 0.00088 -0.00410 -0.00322 -1.18662 D5 1.05786 -0.00010 0.00117 -0.00531 -0.00415 1.05371 D6 3.13805 0.00003 0.00104 -0.00400 -0.00296 3.13509 D7 3.01349 0.00000 0.00088 -0.00393 -0.00305 3.01044 D8 -1.02844 -0.00008 0.00117 -0.00515 -0.00398 -1.03241 D9 1.05175 0.00004 0.00105 -0.00383 -0.00279 1.04897 D10 0.95878 0.00004 0.00075 -0.00108 -0.00033 0.95845 D11 -1.03111 0.00002 0.00065 -0.00124 -0.00059 -1.03170 D12 3.10575 0.00003 0.00077 -0.00130 -0.00053 3.10522 D13 -1.26374 0.00010 0.00067 -0.00017 0.00050 -1.26324 D14 3.02955 0.00008 0.00057 -0.00032 0.00024 3.02979 D15 0.88323 0.00010 0.00068 -0.00038 0.00030 0.88353 D16 2.97026 -0.00012 0.00033 -0.00157 -0.00124 2.96902 D17 0.98037 -0.00014 0.00023 -0.00172 -0.00149 0.97888 D18 -1.16595 -0.00012 0.00035 -0.00178 -0.00143 -1.16739 D19 -1.19295 -0.00007 0.00079 -0.00394 -0.00315 -1.19610 D20 2.99751 -0.00005 0.00059 -0.00323 -0.00264 2.99487 D21 0.89292 -0.00004 0.00061 -0.00314 -0.00254 0.89039 D22 1.02364 -0.00006 0.00082 -0.00453 -0.00371 1.01993 D23 -1.06909 -0.00004 0.00062 -0.00382 -0.00320 -1.07229 D24 3.10951 -0.00003 0.00063 -0.00373 -0.00310 3.10641 D25 3.01819 0.00004 0.00118 -0.00403 -0.00285 3.01533 D26 0.92546 0.00006 0.00098 -0.00332 -0.00234 0.92312 D27 -1.17913 0.00007 0.00099 -0.00323 -0.00224 -1.18137 D28 -1.13171 0.00013 0.00522 0.01159 0.01680 -1.11491 D29 3.09761 0.00009 0.00551 0.01144 0.01695 3.11455 D30 0.98470 0.00009 0.00503 0.01174 0.01677 1.00146 D31 0.91014 0.00000 -0.00015 0.00089 0.00073 0.91087 D32 -1.12894 -0.00001 -0.00055 0.00149 0.00094 -1.12799 D33 3.03570 -0.00001 -0.00037 0.00104 0.00067 3.03637 D34 3.03744 0.00000 0.00002 0.00025 0.00027 3.03771 D35 0.99836 -0.00002 -0.00038 0.00086 0.00048 0.99884 D36 -1.12019 -0.00002 -0.00020 0.00040 0.00020 -1.11999 D37 -1.22088 0.00003 -0.00004 0.00094 0.00091 -1.21997 D38 3.02323 0.00001 -0.00044 0.00155 0.00111 3.02435 D39 0.90468 0.00001 -0.00026 0.00110 0.00084 0.90552 D40 1.02894 0.00002 0.00066 -0.00114 -0.00048 1.02846 D41 -1.06079 0.00000 0.00059 -0.00127 -0.00069 -1.06147 D42 3.12599 0.00001 0.00065 -0.00126 -0.00061 3.12539 D43 -3.13048 -0.00001 0.00045 -0.00110 -0.00065 -3.13113 D44 1.06298 -0.00002 0.00038 -0.00123 -0.00086 1.06212 D45 -1.03343 -0.00002 0.00044 -0.00122 -0.00078 -1.03420 D46 -1.09586 0.00002 0.00070 -0.00126 -0.00056 -1.09642 D47 3.09760 0.00000 0.00063 -0.00140 -0.00077 3.09683 D48 1.00120 0.00001 0.00069 -0.00138 -0.00069 1.00051 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.027151 0.001800 NO RMS Displacement 0.004005 0.001200 NO Predicted change in Energy=-4.376283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.344441 1.342239 -1.767501 2 6 0 -1.531518 1.361693 -0.694008 3 1 0 -1.330678 2.367469 -0.325470 4 1 0 -2.579459 1.128796 -0.514068 5 6 0 -0.638288 0.366918 0.027963 6 6 0 0.825645 0.559926 -0.357124 7 1 0 1.079253 1.604994 -0.160362 8 1 0 0.904150 0.424175 -1.439411 9 6 0 1.833065 -0.348861 0.339807 10 1 0 1.520995 -1.389164 0.232447 11 1 0 1.846280 -0.135010 1.410253 12 6 0 3.237117 -0.172852 -0.224495 13 1 0 3.576423 0.859423 -0.118872 14 1 0 3.266243 -0.423685 -1.286100 15 1 0 3.953263 -0.813370 0.289494 16 6 0 -0.883107 0.373375 1.526828 17 1 0 -0.535537 1.318358 1.944913 18 1 0 -0.350382 -0.438964 2.017677 19 1 0 -1.944949 0.267763 1.738157 20 8 0 -0.951190 -0.982472 -0.496688 21 8 0 -2.164247 -1.364670 -0.243750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089846 0.000000 3 H 1.769389 1.089835 0.000000 4 H 1.772547 1.088485 1.768992 0.000000 5 C 2.161850 1.519434 2.146281 2.154623 0.000000 6 C 2.703784 2.512477 2.813884 3.455861 1.525989 7 H 2.919970 2.675836 2.533061 3.706487 2.125616 8 H 2.450846 2.714230 3.164129 3.672639 2.129690 9 C 4.170984 3.913462 4.222595 4.731060 2.591750 10 H 4.435209 4.212288 4.749274 4.869408 2.790724 11 H 4.739313 4.251771 4.400931 4.988725 2.887167 12 C 5.066265 5.031416 5.227636 5.967469 3.920950 13 H 5.212100 5.164700 5.137755 6.174433 4.245929 14 H 4.960710 5.153316 5.463061 6.097414 4.194899 15 H 6.078119 5.981722 6.198060 6.862519 4.748033 16 C 3.464698 2.515814 2.758213 2.759262 1.518741 17 H 3.799594 2.820950 2.624409 3.203145 2.142543 18 H 4.299815 3.462756 3.785153 3.719729 2.165940 19 H 3.715474 2.698710 3.007432 2.493291 2.154521 20 O 2.678413 2.422979 3.375712 2.666273 1.481222 21 O 3.212672 2.834808 3.824968 2.542213 2.323957 6 7 8 9 10 6 C 0.000000 7 H 1.093252 0.000000 8 H 1.093589 1.749560 0.000000 9 C 1.525287 2.153125 2.150833 0.000000 10 H 2.151757 3.051953 2.542402 1.091396 0.000000 11 H 2.155981 2.466328 3.053012 1.091679 1.750983 12 C 2.523837 2.796645 2.697257 1.523410 2.152507 13 H 2.777273 2.606426 3.012359 2.170169 3.066652 14 H 2.790521 3.188377 2.514330 2.168680 2.506796 15 H 3.476500 3.782960 3.717219 2.171069 2.500144 16 C 2.550276 2.866069 3.463444 3.050939 3.249873 17 H 2.779821 2.668687 3.784958 3.311534 3.806907 18 H 2.832049 3.311416 3.777607 2.755142 2.755355 19 H 3.485936 3.812920 4.270687 4.075413 4.126177 20 O 2.357035 3.306175 2.511906 2.975443 2.609356 21 O 3.557580 4.398426 3.747617 4.165442 3.715962 11 12 13 14 15 11 H 0.000000 12 C 2.146686 0.000000 13 H 2.514064 1.091731 0.000000 14 H 3.061037 1.091224 1.762101 0.000000 15 H 2.481059 1.089638 1.762670 1.762483 0.000000 16 C 2.778776 4.510182 4.778282 5.075921 5.131260 17 H 2.840984 4.600321 4.623640 5.284665 5.237747 18 H 2.299277 4.238903 4.655154 4.898485 4.652758 19 H 3.826638 5.558772 5.855268 6.064714 6.168985 20 O 3.490051 4.274516 4.902510 4.326911 4.969943 21 O 4.509115 5.531323 6.157717 5.609115 6.165404 16 17 18 19 20 16 C 0.000000 17 H 1.090226 0.000000 18 H 1.088404 1.768546 0.000000 19 H 1.087806 1.770011 1.766419 0.000000 20 O 2.436713 3.380532 2.641666 2.746848 0.000000 21 O 2.792323 3.826432 3.043204 2.576992 1.296750 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 -1.354922 1.347099 -1.753063 2 6 0 -1.537046 1.362388 -0.678651 3 1 0 -1.334039 2.366605 -0.307065 4 1 0 -2.584257 1.129254 -0.494810 5 6 0 -0.640970 0.364359 0.035257 6 6 0 0.821265 0.558228 -0.355801 7 1 0 1.076268 1.602394 -0.156076 8 1 0 0.894723 0.426727 -1.438967 9 6 0 1.831455 -0.353766 0.332882 10 1 0 1.518406 -1.393496 0.222845 11 1 0 1.849699 -0.144160 1.404093 12 6 0 3.232977 -0.176160 -0.237180 13 1 0 3.573252 0.855535 -0.129038 14 1 0 3.257098 -0.422802 -1.299892 15 1 0 3.951181 -0.819031 0.270967 16 6 0 -0.878883 0.364992 1.535247 17 1 0 -0.528947 1.308156 1.955463 18 1 0 -0.344286 -0.449524 2.020420 19 1 0 -1.939790 0.259025 1.751045 20 8 0 -0.956919 -0.982802 -0.493282 21 8 0 -2.168978 -1.365451 -0.236274 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2550034 1.1752888 1.0970972 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 411.4805500392 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 = 411.4670138503 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005632 -0.000483 0.000130 Ang= 0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824074721 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020397 -0.000018317 0.000050579 2 6 0.000035218 0.000095404 0.000066566 3 1 0.000005718 -0.000038763 -0.000002343 4 1 0.000099636 -0.000016518 0.000015678 5 6 -0.000115055 -0.000034221 -0.000148062 6 6 0.000061632 0.000077021 0.000009237 7 1 0.000029977 -0.000028824 0.000011119 8 1 -0.000016433 -0.000007360 0.000088851 9 6 0.000027140 0.000010942 0.000010119 10 1 0.000024662 0.000067671 -0.000018819 11 1 0.000033848 0.000002480 -0.000092763 12 6 -0.000035198 0.000016765 -0.000007972 13 1 -0.000030519 -0.000052711 0.000002927 14 1 -0.000015339 0.000010534 0.000054221 15 1 -0.000029678 0.000009211 -0.000006988 16 6 -0.000014031 -0.000006782 -0.000033351 17 1 -0.000005439 -0.000037548 -0.000037198 18 1 -0.000040418 0.000026093 -0.000039068 19 1 0.000022799 0.000007524 -0.000056655 20 8 0.000472084 0.000171656 -0.000023970 21 8 -0.000531002 -0.000254257 0.000157891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531002 RMS 0.000108992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602571 RMS 0.000076966 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= -2.48D-06 DEPred=-4.38D-06 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 5.3366D-01 9.7279D-02 Trust test= 5.66D-01 RLast= 3.24D-02 DXMaxT set to 3.17D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00274 0.00293 0.00307 0.00328 0.00398 Eigenvalues --- 0.00690 0.03178 0.03561 0.03659 0.04737 Eigenvalues --- 0.04833 0.05448 0.05485 0.05575 0.05598 Eigenvalues --- 0.05726 0.05750 0.06263 0.07972 0.08171 Eigenvalues --- 0.08947 0.12088 0.12654 0.15735 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16017 0.16273 0.16747 0.17606 0.21680 Eigenvalues --- 0.22010 0.24841 0.27671 0.28908 0.29309 Eigenvalues --- 0.29701 0.31072 0.33435 0.33820 0.33867 Eigenvalues --- 0.33939 0.33983 0.34012 0.34097 0.34130 Eigenvalues --- 0.34159 0.34191 0.34376 0.34515 0.34655 Eigenvalues --- 0.37179 0.61804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.00999630D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65158 0.28640 0.05004 0.01197 Iteration 1 RMS(Cart)= 0.00185456 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00005 -0.00016 0.00012 -0.00004 2.05947 R2 2.05949 -0.00004 -0.00013 0.00011 -0.00002 2.05947 R3 2.05694 -0.00009 -0.00020 0.00011 -0.00010 2.05684 R4 2.87131 -0.00014 -0.00032 -0.00002 -0.00034 2.87097 R5 2.88370 0.00005 -0.00009 0.00018 0.00008 2.88378 R6 2.87000 -0.00016 -0.00043 0.00013 -0.00030 2.86970 R7 2.79910 0.00004 0.00081 -0.00083 -0.00002 2.79909 R8 2.06595 -0.00002 -0.00009 0.00010 0.00000 2.06595 R9 2.06658 -0.00009 -0.00020 0.00008 -0.00012 2.06647 R10 2.88237 -0.00008 -0.00013 -0.00008 -0.00021 2.88217 R11 2.06244 -0.00007 -0.00019 0.00011 -0.00009 2.06235 R12 2.06297 -0.00009 -0.00021 0.00010 -0.00011 2.06286 R13 2.87883 -0.00012 -0.00011 -0.00017 -0.00028 2.87855 R14 2.06307 -0.00006 -0.00018 0.00012 -0.00006 2.06301 R15 2.06212 -0.00006 -0.00017 0.00011 -0.00005 2.06206 R16 2.05912 -0.00003 -0.00013 0.00012 -0.00001 2.05911 R17 2.06023 -0.00005 -0.00014 0.00010 -0.00004 2.06019 R18 2.05678 -0.00006 -0.00019 0.00013 -0.00006 2.05673 R19 2.05566 -0.00003 -0.00012 0.00007 -0.00005 2.05561 R20 2.45050 0.00060 0.00012 0.00068 0.00079 2.45129 A1 1.89434 0.00002 -0.00003 0.00020 0.00016 1.89450 A2 1.90104 0.00005 0.00005 0.00014 0.00019 1.90123 A3 1.93417 -0.00003 -0.00007 -0.00006 -0.00013 1.93404 A4 1.89545 0.00003 0.00004 0.00011 0.00015 1.89559 A5 1.91260 -0.00001 -0.00011 0.00012 0.00001 1.91262 A6 1.92553 -0.00006 0.00013 -0.00050 -0.00037 1.92516 A7 1.94040 -0.00009 -0.00009 -0.00024 -0.00033 1.94008 A8 1.95130 -0.00004 0.00013 -0.00059 -0.00046 1.95084 A9 1.87963 0.00011 0.00022 0.00027 0.00049 1.88011 A10 1.98576 0.00008 0.00029 -0.00022 0.00007 1.98583 A11 1.80133 0.00004 -0.00003 0.00053 0.00049 1.80182 A12 1.89588 -0.00010 -0.00055 0.00040 -0.00014 1.89573 A13 1.87343 0.00001 0.00004 0.00021 0.00025 1.87368 A14 1.87854 -0.00005 -0.00009 -0.00016 -0.00025 1.87830 A15 2.02969 0.00009 0.00038 -0.00026 0.00012 2.02981 A16 1.85472 0.00002 -0.00003 0.00012 0.00010 1.85482 A17 1.91145 -0.00005 -0.00018 0.00015 -0.00003 1.91142 A18 1.90797 -0.00003 -0.00015 -0.00003 -0.00018 1.90779 A19 1.91147 0.00000 0.00003 -0.00010 -0.00007 1.91140 A20 1.91698 0.00002 0.00005 0.00010 0.00015 1.91713 A21 1.95050 -0.00001 -0.00002 -0.00011 -0.00013 1.95037 A22 1.86151 0.00001 0.00011 0.00011 0.00022 1.86173 A23 1.91476 0.00000 -0.00003 -0.00005 -0.00009 1.91467 A24 1.90649 -0.00002 -0.00013 0.00006 -0.00006 1.90643 A25 1.93891 -0.00001 -0.00008 0.00006 -0.00002 1.93888 A26 1.93736 -0.00001 -0.00006 0.00003 -0.00004 1.93732 A27 1.94238 -0.00001 0.00007 -0.00022 -0.00015 1.94223 A28 1.87882 0.00002 0.00004 0.00004 0.00008 1.87890 A29 1.88169 0.00002 0.00004 0.00003 0.00007 1.88176 A30 1.88204 0.00001 0.00000 0.00006 0.00007 1.88210 A31 1.90791 -0.00001 0.00000 -0.00005 -0.00005 1.90785 A32 1.94229 0.00000 0.00024 -0.00033 -0.00009 1.94220 A33 1.92695 -0.00007 -0.00034 0.00008 -0.00026 1.92669 A34 1.89435 0.00002 0.00006 0.00012 0.00018 1.89453 A35 1.89742 0.00004 -0.00005 0.00020 0.00015 1.89757 A36 1.89410 0.00003 0.00008 0.00000 0.00008 1.89418 A37 1.97907 0.00013 0.00018 0.00001 0.00019 1.97926 D1 0.90351 0.00002 0.00118 -0.00117 0.00001 0.90352 D2 -3.13934 0.00003 0.00160 -0.00214 -0.00054 -3.13988 D3 -1.05796 -0.00004 0.00114 -0.00182 -0.00068 -1.05864 D4 -1.18662 0.00001 0.00134 -0.00146 -0.00012 -1.18674 D5 1.05371 0.00003 0.00176 -0.00242 -0.00067 1.05305 D6 3.13509 -0.00005 0.00130 -0.00211 -0.00081 3.13429 D7 3.01044 0.00001 0.00128 -0.00136 -0.00008 3.01036 D8 -1.03241 0.00003 0.00170 -0.00233 -0.00063 -1.03304 D9 1.04897 -0.00005 0.00124 -0.00201 -0.00077 1.04820 D10 0.95845 -0.00005 0.00035 0.00049 0.00084 0.95929 D11 -1.03170 -0.00005 0.00040 0.00032 0.00072 -1.03098 D12 3.10522 -0.00004 0.00040 0.00067 0.00108 3.10630 D13 -1.26324 0.00001 0.00001 0.00168 0.00169 -1.26155 D14 3.02979 0.00000 0.00007 0.00151 0.00158 3.03137 D15 0.88353 0.00001 0.00007 0.00186 0.00193 0.88546 D16 2.96902 0.00006 0.00055 0.00098 0.00153 2.97055 D17 0.97888 0.00006 0.00060 0.00081 0.00141 0.98029 D18 -1.16739 0.00007 0.00061 0.00116 0.00177 -1.16562 D19 -1.19610 0.00004 0.00134 -0.00242 -0.00108 -1.19718 D20 2.99487 0.00003 0.00111 -0.00232 -0.00121 2.99366 D21 0.89039 0.00004 0.00108 -0.00216 -0.00108 0.88931 D22 1.01993 -0.00003 0.00156 -0.00343 -0.00187 1.01806 D23 -1.07229 -0.00005 0.00133 -0.00333 -0.00200 -1.07429 D24 3.10641 -0.00004 0.00130 -0.00317 -0.00187 3.10454 D25 3.01533 -0.00001 0.00134 -0.00265 -0.00131 3.01402 D26 0.92312 -0.00002 0.00111 -0.00255 -0.00144 0.92168 D27 -1.18137 -0.00001 0.00108 -0.00239 -0.00131 -1.18268 D28 -1.11491 -0.00006 -0.00451 -0.00190 -0.00641 -1.12132 D29 3.11455 -0.00002 -0.00449 -0.00200 -0.00649 3.10806 D30 1.00146 -0.00009 -0.00454 -0.00222 -0.00677 0.99470 D31 0.91087 -0.00001 -0.00024 -0.00065 -0.00090 0.90998 D32 -1.12799 -0.00003 -0.00042 -0.00078 -0.00121 -1.12920 D33 3.03637 -0.00002 -0.00028 -0.00086 -0.00114 3.03522 D34 3.03771 0.00003 -0.00005 -0.00045 -0.00050 3.03721 D35 0.99884 0.00000 -0.00023 -0.00058 -0.00081 0.99803 D36 -1.11999 0.00001 -0.00009 -0.00066 -0.00075 -1.12073 D37 -1.21997 0.00001 -0.00028 -0.00023 -0.00051 -1.22048 D38 3.02435 -0.00002 -0.00046 -0.00036 -0.00082 3.02353 D39 0.90552 0.00000 -0.00031 -0.00044 -0.00075 0.90477 D40 1.02846 0.00001 0.00034 0.00003 0.00038 1.02884 D41 -1.06147 0.00001 0.00039 -0.00008 0.00031 -1.06116 D42 3.12539 0.00001 0.00038 -0.00003 0.00035 3.12574 D43 -3.13113 0.00000 0.00034 -0.00021 0.00014 -3.13099 D44 1.06212 0.00000 0.00039 -0.00032 0.00008 1.06220 D45 -1.03420 0.00000 0.00038 -0.00027 0.00012 -1.03409 D46 -1.09642 0.00000 0.00038 -0.00007 0.00031 -1.09610 D47 3.09683 0.00000 0.00043 -0.00018 0.00025 3.09708 D48 1.00051 0.00000 0.00043 -0.00013 0.00029 1.00080 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.011580 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-1.275982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.342829 1.342801 -1.767784 2 6 0 -1.530886 1.361864 -0.694476 3 1 0 -1.330534 2.367473 -0.325249 4 1 0 -2.578800 1.128450 -0.515355 5 6 0 -0.638275 0.366959 0.027703 6 6 0 0.825872 0.560645 -0.356397 7 1 0 1.079513 1.605445 -0.158245 8 1 0 0.904697 0.426144 -1.438755 9 6 0 1.833075 -0.348993 0.339494 10 1 0 1.520670 -1.389048 0.231160 11 1 0 1.846832 -0.136064 1.410055 12 6 0 3.236829 -0.172952 -0.225136 13 1 0 3.576589 0.859033 -0.118464 14 1 0 3.265381 -0.422641 -1.286997 15 1 0 3.952798 -0.814402 0.287925 16 6 0 -0.884262 0.373767 1.526213 17 1 0 -0.535796 1.318308 1.944498 18 1 0 -0.353068 -0.439335 2.017391 19 1 0 -1.946438 0.269526 1.736415 20 8 0 -0.950809 -0.982610 -0.496680 21 8 0 -2.161920 -1.368290 -0.237622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089825 0.000000 3 H 1.769466 1.089825 0.000000 4 H 1.772610 1.088434 1.769035 0.000000 5 C 2.161582 1.519254 2.146125 2.154162 0.000000 6 C 2.703155 2.512083 2.813482 3.455353 1.526032 7 H 2.920161 2.676015 2.533161 3.706522 2.125846 8 H 2.449468 2.713224 3.163053 3.671600 2.129498 9 C 4.170030 3.913101 4.222498 4.730565 2.591789 10 H 4.433780 4.211450 4.748726 4.868340 2.790340 11 H 4.739161 4.252272 4.401662 4.989230 2.887852 12 C 5.064637 5.030611 5.227293 5.966525 3.920697 13 H 5.211043 5.164391 5.137899 6.174052 4.246008 14 H 4.958179 5.151671 5.461879 6.095552 4.194095 15 H 6.076441 5.980973 6.197895 6.861611 4.747766 16 C 3.464063 2.515138 2.757160 2.758443 1.518582 17 H 3.799071 2.820689 2.623758 3.203246 2.142351 18 H 4.299208 3.462052 3.784386 3.718419 2.165714 19 H 3.714252 2.697242 3.005191 2.491606 2.154177 20 O 2.678978 2.423257 3.375890 2.665948 1.481213 21 O 3.219055 2.839130 3.828159 2.546495 2.324431 6 7 8 9 10 6 C 0.000000 7 H 1.093254 0.000000 8 H 1.093528 1.749576 0.000000 9 C 1.525176 2.153005 2.150556 0.000000 10 H 2.151574 3.051761 2.542236 1.091351 0.000000 11 H 2.155948 2.466008 3.052771 1.091618 1.751041 12 C 2.523511 2.796638 2.696410 1.523261 2.152278 13 H 2.777065 2.606550 3.011573 2.169999 3.066416 14 H 2.789995 3.188296 2.513224 2.168501 2.506544 15 H 3.476143 3.782921 3.716356 2.170828 2.499738 16 C 2.550236 2.865457 3.463258 3.051984 3.250904 17 H 2.778904 2.667058 3.783831 3.311719 3.807145 18 H 2.832796 3.311618 3.778356 2.757304 2.757439 19 H 3.485730 3.811928 4.270269 4.076600 4.127650 20 O 2.357523 3.306778 2.512966 2.975007 2.608285 21 O 3.558342 4.399578 3.750580 4.163173 3.712365 11 12 13 14 15 11 H 0.000000 12 C 2.146463 0.000000 13 H 2.513692 1.091700 0.000000 14 H 3.060800 1.091196 1.762103 0.000000 15 H 2.480809 1.089633 1.762688 1.762498 0.000000 16 C 2.780701 4.511045 4.779084 5.076215 5.132471 17 H 2.842137 4.600421 4.623684 5.284166 5.238336 18 H 2.302258 4.241139 4.657236 4.900249 4.655343 19 H 3.828826 5.559652 5.855930 6.064913 6.170414 20 O 3.489854 4.273828 4.902248 4.326017 4.968830 21 O 4.505920 5.529510 6.156756 5.608122 6.162205 16 17 18 19 20 16 C 0.000000 17 H 1.090205 0.000000 18 H 1.088374 1.768619 0.000000 19 H 1.087781 1.770071 1.766425 0.000000 20 O 2.436450 3.380209 2.640644 2.746968 0.000000 21 O 2.788958 3.824099 3.036443 2.574043 1.297169 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 -1.351834 1.355743 -1.749235 2 6 0 -1.535803 1.366119 -0.675100 3 1 0 -1.333351 2.368528 -0.298395 4 1 0 -2.583192 1.131941 -0.493920 5 6 0 -0.641153 0.364724 0.035492 6 6 0 0.821661 0.560582 -0.352566 7 1 0 1.076781 1.603550 -0.146810 8 1 0 0.896285 0.434919 -1.436283 9 6 0 1.830863 -0.355411 0.332002 10 1 0 1.517323 -1.394333 0.216324 11 1 0 1.848830 -0.151288 1.404215 12 6 0 3.232587 -0.175675 -0.236494 13 1 0 3.573469 0.855173 -0.122646 14 1 0 3.256935 -0.416656 -1.300469 15 1 0 3.950050 -0.821792 0.268561 16 6 0 -0.881448 0.359392 1.534932 17 1 0 -0.530738 1.300234 1.959628 18 1 0 -0.348961 -0.458070 2.017397 19 1 0 -1.942890 0.254136 1.748305 20 8 0 -0.956616 -0.980286 -0.498759 21 8 0 -2.167003 -1.367273 -0.238275 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2526538 1.1759466 1.0971714 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 411.4846554132 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 = 411.4711177235 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001775 0.000249 -0.000024 Ang= -0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824076119 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007084 0.000005451 0.000031873 2 6 -0.000006066 0.000023660 -0.000027684 3 1 -0.000004229 -0.000037239 -0.000007012 4 1 0.000031875 0.000000787 0.000002539 5 6 -0.000048870 -0.000026795 -0.000003811 6 6 0.000002103 -0.000000822 -0.000015780 7 1 -0.000010751 -0.000029329 0.000000436 8 1 0.000005079 -0.000001362 0.000038355 9 6 -0.000004148 -0.000006571 0.000011875 10 1 0.000013905 0.000041555 -0.000001183 11 1 0.000004117 -0.000002624 -0.000044230 12 6 0.000021093 0.000003421 0.000001232 13 1 -0.000013325 -0.000035277 -0.000001393 14 1 -0.000005028 0.000007658 0.000036680 15 1 -0.000011083 0.000015066 -0.000015256 16 6 0.000004366 0.000011068 0.000028368 17 1 -0.000002159 -0.000032130 -0.000023650 18 1 -0.000021511 0.000018944 -0.000009695 19 1 0.000038727 0.000004123 -0.000011178 20 8 0.000184129 0.000100172 -0.000023893 21 8 -0.000171139 -0.000059757 0.000033407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184129 RMS 0.000040310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184322 RMS 0.000023443 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= -1.40D-06 DEPred=-1.28D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.3366D-01 4.0352D-02 Trust test= 1.10D+00 RLast= 1.35D-02 DXMaxT set to 3.17D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00275 0.00291 0.00306 0.00320 0.00394 Eigenvalues --- 0.00707 0.03205 0.03568 0.03615 0.04737 Eigenvalues --- 0.04828 0.05450 0.05489 0.05580 0.05608 Eigenvalues --- 0.05725 0.05751 0.06366 0.07946 0.08168 Eigenvalues --- 0.08946 0.12084 0.12688 0.15746 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16020 0.16274 0.16772 0.18134 0.21787 Eigenvalues --- 0.22119 0.24937 0.27751 0.28909 0.29322 Eigenvalues --- 0.29683 0.31436 0.33762 0.33827 0.33909 Eigenvalues --- 0.33944 0.33984 0.34027 0.34101 0.34128 Eigenvalues --- 0.34166 0.34266 0.34378 0.34503 0.34962 Eigenvalues --- 0.36817 0.51557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.44589986D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14138 -0.11141 -0.04335 0.01193 0.00144 Iteration 1 RMS(Cart)= 0.00069094 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 -0.00003 0.00000 -0.00008 -0.00008 2.05939 R2 2.05947 -0.00004 0.00000 -0.00010 -0.00010 2.05937 R3 2.05684 -0.00003 -0.00001 -0.00007 -0.00008 2.05677 R4 2.87097 -0.00001 -0.00007 0.00007 0.00000 2.87097 R5 2.88378 0.00000 0.00000 0.00001 0.00002 2.88380 R6 2.86970 -0.00002 -0.00005 0.00003 -0.00002 2.86968 R7 2.79909 -0.00004 0.00000 -0.00029 -0.00029 2.79880 R8 2.06595 -0.00003 0.00000 -0.00009 -0.00009 2.06587 R9 2.06647 -0.00004 -0.00002 -0.00008 -0.00010 2.06637 R10 2.88217 -0.00002 -0.00004 0.00000 -0.00005 2.88212 R11 2.06235 -0.00004 -0.00001 -0.00011 -0.00012 2.06224 R12 2.06286 -0.00004 -0.00002 -0.00010 -0.00012 2.06274 R13 2.87855 -0.00002 -0.00005 0.00000 -0.00006 2.87849 R14 2.06301 -0.00004 -0.00001 -0.00009 -0.00010 2.06291 R15 2.06206 -0.00004 -0.00001 -0.00009 -0.00010 2.06196 R16 2.05911 -0.00002 0.00000 -0.00005 -0.00005 2.05905 R17 2.06019 -0.00004 0.00000 -0.00010 -0.00011 2.06008 R18 2.05673 -0.00003 -0.00001 -0.00006 -0.00006 2.05666 R19 2.05561 -0.00004 -0.00001 -0.00010 -0.00011 2.05550 R20 2.45129 0.00018 0.00015 0.00024 0.00039 2.45169 A1 1.89450 0.00000 0.00003 0.00001 0.00004 1.89454 A2 1.90123 0.00000 0.00003 0.00002 0.00006 1.90129 A3 1.93404 0.00001 -0.00002 0.00014 0.00012 1.93416 A4 1.89559 0.00001 0.00003 -0.00002 0.00000 1.89560 A5 1.91262 -0.00001 0.00000 -0.00007 -0.00006 1.91255 A6 1.92516 -0.00001 -0.00008 -0.00008 -0.00015 1.92501 A7 1.94008 0.00001 -0.00005 0.00003 -0.00002 1.94006 A8 1.95084 0.00000 -0.00008 0.00004 -0.00004 1.95080 A9 1.88011 0.00000 0.00002 0.00008 0.00011 1.88022 A10 1.98583 -0.00001 0.00001 -0.00022 -0.00021 1.98562 A11 1.80182 0.00000 0.00008 -0.00005 0.00003 1.80186 A12 1.89573 0.00001 0.00004 0.00012 0.00016 1.89589 A13 1.87368 -0.00001 0.00004 -0.00018 -0.00014 1.87354 A14 1.87830 0.00000 -0.00004 0.00015 0.00011 1.87841 A15 2.02981 0.00002 0.00000 0.00006 0.00006 2.02987 A16 1.85482 0.00001 0.00002 0.00003 0.00005 1.85487 A17 1.91142 -0.00001 0.00000 -0.00007 -0.00007 1.91134 A18 1.90779 -0.00001 -0.00002 0.00001 -0.00001 1.90778 A19 1.91140 -0.00001 -0.00001 -0.00002 -0.00003 1.91136 A20 1.91713 0.00000 0.00003 -0.00005 -0.00002 1.91711 A21 1.95037 0.00002 -0.00003 0.00013 0.00010 1.95046 A22 1.86173 0.00001 0.00004 0.00001 0.00005 1.86178 A23 1.91467 -0.00001 -0.00001 -0.00001 -0.00003 1.91465 A24 1.90643 -0.00001 -0.00001 -0.00006 -0.00007 1.90636 A25 1.93888 0.00000 0.00000 -0.00001 -0.00001 1.93887 A26 1.93732 -0.00001 0.00000 -0.00005 -0.00005 1.93727 A27 1.94223 0.00001 -0.00004 0.00011 0.00007 1.94230 A28 1.87890 0.00000 0.00002 -0.00001 0.00001 1.87890 A29 1.88176 0.00000 0.00001 -0.00002 0.00000 1.88176 A30 1.88210 0.00000 0.00001 -0.00002 -0.00001 1.88210 A31 1.90785 -0.00002 -0.00001 -0.00011 -0.00013 1.90773 A32 1.94220 0.00001 -0.00003 0.00006 0.00003 1.94223 A33 1.92669 0.00000 -0.00004 0.00005 0.00001 1.92670 A34 1.89453 0.00000 0.00003 -0.00001 0.00002 1.89455 A35 1.89757 0.00001 0.00003 0.00005 0.00008 1.89766 A36 1.89418 0.00000 0.00002 -0.00004 -0.00002 1.89416 A37 1.97926 0.00001 0.00001 0.00001 0.00002 1.97928 D1 0.90352 0.00000 -0.00003 -0.00021 -0.00024 0.90328 D2 -3.13988 -0.00001 -0.00012 -0.00044 -0.00057 -3.14044 D3 -1.05864 0.00000 -0.00011 -0.00021 -0.00033 -1.05896 D4 -1.18674 0.00000 -0.00006 -0.00026 -0.00032 -1.18706 D5 1.05305 -0.00001 -0.00016 -0.00049 -0.00065 1.05240 D6 3.13429 0.00000 -0.00014 -0.00026 -0.00041 3.13388 D7 3.01036 0.00001 -0.00005 -0.00014 -0.00019 3.01017 D8 -1.03304 -0.00001 -0.00014 -0.00037 -0.00052 -1.03356 D9 1.04820 0.00001 -0.00013 -0.00014 -0.00028 1.04792 D10 0.95929 0.00000 0.00014 -0.00092 -0.00078 0.95851 D11 -1.03098 0.00000 0.00011 -0.00094 -0.00082 -1.03180 D12 3.10630 0.00000 0.00017 -0.00111 -0.00094 3.10536 D13 -1.26155 0.00000 0.00029 -0.00082 -0.00053 -1.26208 D14 3.03137 0.00000 0.00026 -0.00084 -0.00058 3.03079 D15 0.88546 0.00000 0.00032 -0.00102 -0.00070 0.88477 D16 2.97055 0.00000 0.00019 -0.00083 -0.00064 2.96991 D17 0.98029 0.00000 0.00016 -0.00085 -0.00069 0.97960 D18 -1.16562 0.00000 0.00022 -0.00103 -0.00081 -1.16643 D19 -1.19718 0.00000 -0.00021 -0.00085 -0.00106 -1.19824 D20 2.99366 0.00000 -0.00023 -0.00080 -0.00103 2.99263 D21 0.88931 0.00000 -0.00021 -0.00083 -0.00103 0.88827 D22 1.01806 0.00000 -0.00035 -0.00095 -0.00130 1.01676 D23 -1.07429 0.00000 -0.00036 -0.00090 -0.00126 -1.07555 D24 3.10454 0.00000 -0.00034 -0.00093 -0.00127 3.10327 D25 3.01402 -0.00001 -0.00022 -0.00106 -0.00127 3.01275 D26 0.92168 -0.00001 -0.00023 -0.00101 -0.00124 0.92044 D27 -1.18268 -0.00001 -0.00021 -0.00103 -0.00124 -1.18392 D28 -1.12132 0.00000 -0.00011 -0.00032 -0.00043 -1.12175 D29 3.10806 -0.00001 -0.00010 -0.00037 -0.00047 3.10760 D30 0.99470 0.00001 -0.00017 -0.00015 -0.00032 0.99437 D31 0.90998 0.00001 -0.00013 0.00062 0.00049 0.91047 D32 -1.12920 0.00000 -0.00019 0.00065 0.00046 -1.12874 D33 3.03522 0.00001 -0.00018 0.00068 0.00050 3.03573 D34 3.03721 0.00000 -0.00007 0.00037 0.00029 3.03750 D35 0.99803 0.00000 -0.00013 0.00039 0.00026 0.99829 D36 -1.12073 0.00000 -0.00012 0.00042 0.00030 -1.12043 D37 -1.22048 0.00000 -0.00006 0.00037 0.00031 -1.22017 D38 3.02353 0.00000 -0.00012 0.00040 0.00028 3.02381 D39 0.90477 0.00000 -0.00011 0.00043 0.00032 0.90509 D40 1.02884 0.00000 0.00007 0.00004 0.00011 1.02895 D41 -1.06116 0.00000 0.00006 0.00009 0.00015 -1.06101 D42 3.12574 0.00000 0.00007 0.00008 0.00015 3.12589 D43 -3.13099 0.00000 0.00003 0.00009 0.00012 -3.13087 D44 1.06220 0.00000 0.00001 0.00015 0.00016 1.06235 D45 -1.03409 0.00000 0.00002 0.00014 0.00015 -1.03393 D46 -1.09610 0.00000 0.00007 0.00006 0.00013 -1.09598 D47 3.09708 0.00000 0.00005 0.00011 0.00016 3.09724 D48 1.00080 0.00000 0.00006 0.00010 0.00016 1.00096 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003467 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.070556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.342965 1.343463 -1.767639 2 6 0 -1.530939 1.362010 -0.694353 3 1 0 -1.330519 2.367362 -0.324624 4 1 0 -2.578793 1.128530 -0.515214 5 6 0 -0.638434 0.366724 0.027426 6 6 0 0.825699 0.560235 -0.356852 7 1 0 1.079197 1.605110 -0.159165 8 1 0 0.904584 0.425205 -1.439086 9 6 0 1.833021 -0.348867 0.339511 10 1 0 1.520956 -1.388982 0.231406 11 1 0 1.846487 -0.135592 1.409944 12 6 0 3.236866 -0.172645 -0.224756 13 1 0 3.576347 0.859388 -0.118196 14 1 0 3.265696 -0.422507 -1.286514 15 1 0 3.952860 -0.813820 0.288552 16 6 0 -0.883924 0.373545 1.526008 17 1 0 -0.533962 1.317489 1.944245 18 1 0 -0.353727 -0.440363 2.016853 19 1 0 -1.946115 0.270739 1.736533 20 8 0 -0.951269 -0.982574 -0.497041 21 8 0 -2.162429 -1.368371 -0.237346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089781 0.000000 3 H 1.769412 1.089770 0.000000 4 H 1.772579 1.088394 1.768959 0.000000 5 C 2.161630 1.519252 2.146036 2.154020 0.000000 6 C 2.703123 2.512070 2.813542 3.455228 1.526041 7 H 2.919336 2.675507 2.532812 3.706048 2.125717 8 H 2.450025 2.713670 3.163808 3.671801 2.129550 9 C 4.170247 3.913082 4.222198 4.730472 2.591826 10 H 4.434466 4.211776 4.748705 4.868599 2.790534 11 H 4.738907 4.251810 4.400780 4.988721 2.887648 12 C 5.064971 5.030672 5.227104 5.966516 3.920774 13 H 5.211010 5.164200 5.137502 6.173800 4.245975 14 H 4.958819 5.151977 5.462031 6.095791 4.194229 15 H 6.076805 5.981003 6.197580 6.861579 4.747826 16 C 3.464040 2.515093 2.756735 2.758473 1.518572 17 H 3.799111 2.821018 2.623833 3.204057 2.142210 18 H 4.299187 3.461938 3.784171 3.718025 2.165702 19 H 3.713994 2.696748 3.003856 2.491275 2.154133 20 O 2.679233 2.423225 3.375740 2.665694 1.481059 21 O 3.219839 2.839475 3.828236 2.546583 2.324482 6 7 8 9 10 6 C 0.000000 7 H 1.093209 0.000000 8 H 1.093474 1.749532 0.000000 9 C 1.525151 2.152894 2.150486 0.000000 10 H 2.151483 3.051604 2.541994 1.091289 0.000000 11 H 2.155864 2.465943 3.052645 1.091556 1.750974 12 C 2.523547 2.796471 2.696583 1.523231 2.152187 13 H 2.777142 2.606441 3.011907 2.169922 3.066272 14 H 2.789918 3.187934 2.513313 2.168395 2.506446 15 H 3.476163 3.782805 3.716437 2.170828 2.499647 16 C 2.550063 2.865380 3.463121 3.051466 3.250530 17 H 2.777977 2.666334 3.783188 3.309761 3.805456 18 H 2.833145 3.312443 3.778368 2.757483 2.757197 19 H 3.485544 3.811395 4.270234 4.076451 4.128034 20 O 2.357441 3.306518 2.512664 2.975513 2.609158 21 O 3.558470 4.399527 3.750688 4.163625 3.713149 11 12 13 14 15 11 H 0.000000 12 C 2.146339 0.000000 13 H 2.513486 1.091647 0.000000 14 H 3.060615 1.091143 1.762024 0.000000 15 H 2.480791 1.089605 1.762621 1.762429 0.000000 16 C 2.779898 4.510478 4.778438 5.075759 5.131824 17 H 2.839623 4.598283 4.621488 5.282309 5.235969 18 H 2.302643 4.241326 4.657603 4.900283 4.655447 19 H 3.828263 5.559365 5.855264 6.064848 6.170156 20 O 3.490188 4.274413 4.902617 4.326631 4.969519 21 O 4.506075 5.530127 6.157163 5.608917 6.162861 16 17 18 19 20 16 C 0.000000 17 H 1.090149 0.000000 18 H 1.088340 1.768559 0.000000 19 H 1.087722 1.770031 1.766337 0.000000 20 O 2.436457 3.379987 2.640211 2.747611 0.000000 21 O 2.788954 3.824276 3.035459 2.574815 1.297378 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 -1.351862 1.357286 -1.748377 2 6 0 -1.535651 1.366737 -0.674248 3 1 0 -1.332978 2.368711 -0.296661 4 1 0 -2.582990 1.132541 -0.493049 5 6 0 -0.641158 0.364577 0.035459 6 6 0 0.821628 0.560248 -0.352833 7 1 0 1.076742 1.603184 -0.147147 8 1 0 0.896199 0.434481 -1.436488 9 6 0 1.830908 -0.355602 0.331754 10 1 0 1.517579 -1.394504 0.215915 11 1 0 1.848705 -0.151562 1.403922 12 6 0 3.232693 -0.175622 -0.236434 13 1 0 3.573425 0.855190 -0.122316 14 1 0 3.257195 -0.416354 -1.300408 15 1 0 3.950154 -0.821752 0.268545 16 6 0 -0.880820 0.358686 1.534988 17 1 0 -0.528468 1.298720 1.959970 18 1 0 -0.349382 -0.459833 2.016742 19 1 0 -1.942268 0.254898 1.748752 20 8 0 -0.957126 -0.979910 -0.499382 21 8 0 -2.167581 -1.366985 -0.238306 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2530352 1.1758519 1.0970983 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 411.4839556615 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 = 411.4704169071 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 -0.000049 0.000060 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824076229 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000531 -0.000000108 0.000006076 2 6 -0.000000633 -0.000006019 -0.000006805 3 1 -0.000000473 -0.000002719 0.000000465 4 1 0.000000830 0.000001064 -0.000001058 5 6 -0.000012345 -0.000010059 0.000001239 6 6 0.000007611 -0.000001201 0.000000191 7 1 0.000001044 0.000000913 -0.000001786 8 1 -0.000000707 -0.000000430 0.000004571 9 6 -0.000003080 0.000000855 0.000003054 10 1 0.000000184 -0.000000510 0.000000230 11 1 -0.000000651 -0.000000381 -0.000003905 12 6 0.000005037 0.000001176 -0.000003281 13 1 -0.000001613 -0.000003085 0.000000709 14 1 0.000001983 0.000000795 0.000001557 15 1 -0.000004436 0.000002422 -0.000002538 16 6 -0.000003697 -0.000001085 0.000002847 17 1 0.000001113 -0.000001610 -0.000000312 18 1 -0.000005643 0.000004324 -0.000003961 19 1 0.000002275 0.000001607 0.000003654 20 8 0.000013423 0.000007748 -0.000002485 21 8 -0.000000753 0.000006305 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013423 RMS 0.000003985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015975 RMS 0.000003263 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= -1.10D-07 DEPred=-1.07D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.66D-03 DXMaxT set to 3.17D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00257 0.00283 0.00311 0.00317 0.00390 Eigenvalues --- 0.00704 0.03271 0.03571 0.03683 0.04740 Eigenvalues --- 0.04827 0.05450 0.05491 0.05580 0.05610 Eigenvalues --- 0.05721 0.05759 0.06398 0.08036 0.08169 Eigenvalues --- 0.08943 0.12086 0.12699 0.15673 0.15959 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16175 0.16375 0.16792 0.17956 0.21724 Eigenvalues --- 0.22197 0.24528 0.27532 0.28902 0.29300 Eigenvalues --- 0.29719 0.31585 0.33609 0.33793 0.33867 Eigenvalues --- 0.33922 0.33976 0.34023 0.34083 0.34135 Eigenvalues --- 0.34140 0.34239 0.34329 0.34513 0.34684 Eigenvalues --- 0.36640 0.52932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01075 0.03927 -0.02424 -0.02371 -0.00207 Iteration 1 RMS(Cart)= 0.00023932 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00001 0.00001 -0.00003 -0.00002 2.05937 R2 2.05937 0.00000 0.00001 -0.00002 -0.00001 2.05936 R3 2.05677 0.00000 0.00001 -0.00001 -0.00001 2.05676 R4 2.87097 0.00000 0.00000 0.00000 0.00000 2.87097 R5 2.88380 0.00001 0.00001 0.00002 0.00003 2.88382 R6 2.86968 0.00000 0.00001 0.00001 0.00002 2.86971 R7 2.79880 -0.00002 -0.00005 -0.00006 -0.00011 2.79868 R8 2.06587 0.00000 0.00001 -0.00001 0.00000 2.06586 R9 2.06637 0.00000 0.00001 -0.00002 -0.00002 2.06635 R10 2.88212 0.00000 -0.00001 -0.00001 -0.00002 2.88210 R11 2.06224 0.00000 0.00001 -0.00001 0.00000 2.06223 R12 2.06274 0.00000 0.00001 -0.00002 -0.00002 2.06272 R13 2.87849 0.00000 -0.00001 0.00001 0.00000 2.87849 R14 2.06291 0.00000 0.00001 -0.00002 -0.00001 2.06290 R15 2.06196 0.00000 0.00001 -0.00002 -0.00001 2.06195 R16 2.05905 -0.00001 0.00001 -0.00003 -0.00002 2.05904 R17 2.06008 0.00000 0.00001 -0.00002 -0.00001 2.06007 R18 2.05666 -0.00001 0.00001 -0.00003 -0.00002 2.05664 R19 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05549 R20 2.45169 0.00000 0.00005 -0.00002 0.00003 2.45172 A1 1.89454 0.00000 0.00001 0.00000 0.00001 1.89455 A2 1.90129 0.00000 0.00001 0.00000 0.00001 1.90130 A3 1.93416 0.00000 0.00000 0.00000 0.00000 1.93416 A4 1.89560 0.00000 0.00001 -0.00001 0.00000 1.89559 A5 1.91255 0.00000 0.00001 -0.00002 -0.00002 1.91254 A6 1.92501 0.00000 -0.00003 0.00003 0.00000 1.92501 A7 1.94006 0.00000 -0.00001 0.00000 -0.00001 1.94004 A8 1.95080 0.00000 -0.00003 0.00002 -0.00001 1.95079 A9 1.88022 0.00000 0.00001 -0.00001 0.00000 1.88022 A10 1.98562 0.00000 -0.00002 0.00003 0.00001 1.98563 A11 1.80186 0.00000 0.00003 -0.00006 -0.00003 1.80182 A12 1.89589 0.00000 0.00003 0.00001 0.00005 1.89594 A13 1.87354 0.00000 0.00001 0.00002 0.00002 1.87356 A14 1.87841 0.00000 0.00000 -0.00003 -0.00003 1.87837 A15 2.02987 0.00001 -0.00002 0.00005 0.00002 2.02990 A16 1.85487 0.00000 0.00001 -0.00001 0.00000 1.85487 A17 1.91134 0.00000 0.00001 0.00002 0.00003 1.91137 A18 1.90778 0.00000 0.00000 -0.00005 -0.00005 1.90773 A19 1.91136 0.00000 -0.00001 0.00000 0.00000 1.91136 A20 1.91711 0.00000 0.00001 0.00000 0.00000 1.91712 A21 1.95046 0.00000 -0.00001 0.00000 -0.00001 1.95045 A22 1.86178 0.00000 0.00001 0.00000 0.00000 1.86179 A23 1.91465 0.00000 0.00000 0.00000 0.00000 1.91464 A24 1.90636 0.00000 0.00000 0.00001 0.00001 1.90637 A25 1.93887 0.00000 0.00000 -0.00001 -0.00001 1.93886 A26 1.93727 0.00000 0.00000 0.00002 0.00002 1.93729 A27 1.94230 0.00000 -0.00002 0.00001 -0.00001 1.94230 A28 1.87890 0.00000 0.00000 0.00000 0.00000 1.87890 A29 1.88176 0.00000 0.00000 0.00000 0.00000 1.88176 A30 1.88210 0.00000 0.00000 -0.00001 -0.00001 1.88209 A31 1.90773 0.00000 0.00000 -0.00001 -0.00002 1.90771 A32 1.94223 0.00000 -0.00002 0.00000 -0.00002 1.94221 A33 1.92670 0.00001 0.00001 0.00005 0.00005 1.92675 A34 1.89455 0.00000 0.00001 -0.00001 0.00000 1.89455 A35 1.89766 0.00000 0.00001 -0.00001 0.00000 1.89766 A36 1.89416 0.00000 0.00000 -0.00002 -0.00002 1.89414 A37 1.97928 -0.00002 -0.00001 -0.00005 -0.00007 1.97921 D1 0.90328 0.00000 -0.00008 -0.00014 -0.00022 0.90306 D2 -3.14044 0.00000 -0.00014 -0.00009 -0.00022 -3.14067 D3 -1.05896 0.00000 -0.00011 -0.00006 -0.00017 -1.05913 D4 -1.18706 0.00000 -0.00010 -0.00012 -0.00022 -1.18728 D5 1.05240 0.00000 -0.00016 -0.00007 -0.00022 1.05217 D6 3.13388 0.00000 -0.00013 -0.00004 -0.00017 3.13371 D7 3.01017 0.00000 -0.00009 -0.00011 -0.00020 3.00997 D8 -1.03356 0.00000 -0.00015 -0.00006 -0.00021 -1.03377 D9 1.04792 0.00000 -0.00012 -0.00003 -0.00016 1.04777 D10 0.95851 0.00000 0.00002 0.00023 0.00025 0.95876 D11 -1.03180 0.00000 0.00001 0.00025 0.00026 -1.03154 D12 3.10536 0.00000 0.00003 0.00030 0.00033 3.10569 D13 -1.26208 0.00000 0.00009 0.00018 0.00026 -1.26182 D14 3.03079 0.00000 0.00007 0.00020 0.00027 3.03107 D15 0.88477 0.00000 0.00009 0.00025 0.00034 0.88511 D16 2.96991 0.00000 0.00004 0.00018 0.00022 2.97013 D17 0.97960 0.00000 0.00003 0.00021 0.00023 0.97983 D18 -1.16643 0.00000 0.00004 0.00026 0.00030 -1.16612 D19 -1.19824 0.00000 -0.00015 -0.00031 -0.00046 -1.19870 D20 2.99263 0.00000 -0.00014 -0.00029 -0.00043 2.99220 D21 0.88827 0.00000 -0.00013 -0.00031 -0.00044 0.88784 D22 1.01676 0.00000 -0.00020 -0.00028 -0.00048 1.01628 D23 -1.07555 0.00000 -0.00019 -0.00026 -0.00045 -1.07601 D24 3.10327 0.00000 -0.00018 -0.00027 -0.00045 3.10282 D25 3.01275 0.00000 -0.00016 -0.00033 -0.00049 3.01226 D26 0.92044 0.00000 -0.00015 -0.00031 -0.00046 0.91998 D27 -1.18392 0.00000 -0.00014 -0.00032 -0.00046 -1.18438 D28 -1.12175 0.00000 0.00006 -0.00004 0.00002 -1.12173 D29 3.10760 0.00000 0.00006 0.00000 0.00005 3.10765 D30 0.99437 0.00000 0.00004 -0.00001 0.00004 0.99441 D31 0.91047 0.00000 -0.00001 -0.00004 -0.00006 0.91041 D32 -1.12874 0.00000 -0.00002 -0.00004 -0.00006 -1.12880 D33 3.03573 0.00000 -0.00002 -0.00005 -0.00007 3.03566 D34 3.03750 0.00000 -0.00001 0.00003 0.00002 3.03752 D35 0.99829 0.00000 -0.00002 0.00003 0.00001 0.99831 D36 -1.12043 0.00000 -0.00002 0.00003 0.00000 -1.12042 D37 -1.22017 0.00000 0.00001 0.00000 0.00001 -1.22016 D38 3.02381 0.00000 0.00000 0.00000 0.00000 3.02381 D39 0.90509 0.00000 0.00000 0.00000 -0.00001 0.90508 D40 1.02895 0.00000 0.00000 0.00011 0.00011 1.02906 D41 -1.06101 0.00000 -0.00001 0.00011 0.00010 -1.06091 D42 3.12589 0.00000 0.00000 0.00011 0.00010 3.12599 D43 -3.13087 0.00000 -0.00001 0.00011 0.00010 -3.13077 D44 1.06235 0.00000 -0.00002 0.00011 0.00009 1.06244 D45 -1.03393 0.00000 -0.00002 0.00010 0.00009 -1.03384 D46 -1.09598 0.00000 0.00000 0.00011 0.00011 -1.09587 D47 3.09724 0.00000 -0.00001 0.00011 0.00010 3.09734 D48 1.00096 0.00000 -0.00001 0.00011 0.00010 1.00106 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-7.758175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5193 -DE/DX = 0.0 ! ! R5 R(5,6) 1.526 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5186 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4811 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5252 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5232 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0916 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0911 -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) 1.0883 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0877 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.549 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.936 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.819 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6097 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5812 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.295 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.157 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.7726 -DE/DX = 0.0 ! ! A9 A(2,5,20) 107.7288 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.7677 -DE/DX = 0.0 ! ! A11 A(6,5,20) 103.2387 -DE/DX = 0.0 ! ! A12 A(16,5,20) 108.6267 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.346 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6247 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.3031 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2764 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5117 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3075 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.5131 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.8424 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.7533 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6723 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7012 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2263 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.089 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9973 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2858 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6532 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.817 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8362 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3049 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.2817 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.3918 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.5498 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.7278 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5271 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.4042 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 51.7544 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -179.9342 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -60.6741 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -68.0134 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 60.2979 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 179.5581 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.4701 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -59.2186 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 60.0416 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 54.9185 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -59.1179 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.924 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -72.312 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 173.6516 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 50.6935 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 170.1631 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 56.1267 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -66.8314 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -68.6542 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 171.4652 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 50.8944 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 58.256 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -61.6246 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.8045 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 172.6177 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 52.7371 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -67.8337 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -64.2715 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 178.0521 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 56.9735 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 52.1661 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -64.6719 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 173.9343 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 174.036 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 57.198 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -64.1958 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -69.9105 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 173.2515 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 51.8577 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 58.9546 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -60.7915 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 179.1003 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -179.3856 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 60.8683 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -59.2399 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -62.7949 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.459 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 57.3508 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.342965 1.343463 -1.767639 2 6 0 -1.530939 1.362010 -0.694353 3 1 0 -1.330519 2.367362 -0.324624 4 1 0 -2.578793 1.128530 -0.515214 5 6 0 -0.638434 0.366724 0.027426 6 6 0 0.825699 0.560235 -0.356852 7 1 0 1.079197 1.605110 -0.159165 8 1 0 0.904584 0.425205 -1.439086 9 6 0 1.833021 -0.348867 0.339511 10 1 0 1.520956 -1.388982 0.231406 11 1 0 1.846487 -0.135592 1.409944 12 6 0 3.236866 -0.172645 -0.224756 13 1 0 3.576347 0.859388 -0.118196 14 1 0 3.265696 -0.422507 -1.286514 15 1 0 3.952860 -0.813820 0.288552 16 6 0 -0.883924 0.373545 1.526008 17 1 0 -0.533962 1.317489 1.944245 18 1 0 -0.353727 -0.440363 2.016853 19 1 0 -1.946115 0.270739 1.736533 20 8 0 -0.951269 -0.982574 -0.497041 21 8 0 -2.162429 -1.368371 -0.237346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089781 0.000000 3 H 1.769412 1.089770 0.000000 4 H 1.772579 1.088394 1.768959 0.000000 5 C 2.161630 1.519252 2.146036 2.154020 0.000000 6 C 2.703123 2.512070 2.813542 3.455228 1.526041 7 H 2.919336 2.675507 2.532812 3.706048 2.125717 8 H 2.450025 2.713670 3.163808 3.671801 2.129550 9 C 4.170247 3.913082 4.222198 4.730472 2.591826 10 H 4.434466 4.211776 4.748705 4.868599 2.790534 11 H 4.738907 4.251810 4.400780 4.988721 2.887648 12 C 5.064971 5.030672 5.227104 5.966516 3.920774 13 H 5.211010 5.164200 5.137502 6.173800 4.245975 14 H 4.958819 5.151977 5.462031 6.095791 4.194229 15 H 6.076805 5.981003 6.197580 6.861579 4.747826 16 C 3.464040 2.515093 2.756735 2.758473 1.518572 17 H 3.799111 2.821018 2.623833 3.204057 2.142210 18 H 4.299187 3.461938 3.784171 3.718025 2.165702 19 H 3.713994 2.696748 3.003856 2.491275 2.154133 20 O 2.679233 2.423225 3.375740 2.665694 1.481059 21 O 3.219839 2.839475 3.828236 2.546583 2.324482 6 7 8 9 10 6 C 0.000000 7 H 1.093209 0.000000 8 H 1.093474 1.749532 0.000000 9 C 1.525151 2.152894 2.150486 0.000000 10 H 2.151483 3.051604 2.541994 1.091289 0.000000 11 H 2.155864 2.465943 3.052645 1.091556 1.750974 12 C 2.523547 2.796471 2.696583 1.523231 2.152187 13 H 2.777142 2.606441 3.011907 2.169922 3.066272 14 H 2.789918 3.187934 2.513313 2.168395 2.506446 15 H 3.476163 3.782805 3.716437 2.170828 2.499647 16 C 2.550063 2.865380 3.463121 3.051466 3.250530 17 H 2.777977 2.666334 3.783188 3.309761 3.805456 18 H 2.833145 3.312443 3.778368 2.757483 2.757197 19 H 3.485544 3.811395 4.270234 4.076451 4.128034 20 O 2.357441 3.306518 2.512664 2.975513 2.609158 21 O 3.558470 4.399527 3.750688 4.163625 3.713149 11 12 13 14 15 11 H 0.000000 12 C 2.146339 0.000000 13 H 2.513486 1.091647 0.000000 14 H 3.060615 1.091143 1.762024 0.000000 15 H 2.480791 1.089605 1.762621 1.762429 0.000000 16 C 2.779898 4.510478 4.778438 5.075759 5.131824 17 H 2.839623 4.598283 4.621488 5.282309 5.235969 18 H 2.302643 4.241326 4.657603 4.900283 4.655447 19 H 3.828263 5.559365 5.855264 6.064848 6.170156 20 O 3.490188 4.274413 4.902617 4.326631 4.969519 21 O 4.506075 5.530127 6.157163 5.608917 6.162861 16 17 18 19 20 16 C 0.000000 17 H 1.090149 0.000000 18 H 1.088340 1.768559 0.000000 19 H 1.087722 1.770031 1.766337 0.000000 20 O 2.436457 3.379987 2.640211 2.747611 0.000000 21 O 2.788954 3.824276 3.035459 2.574815 1.297378 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 -1.351862 1.357286 -1.748377 2 6 0 -1.535651 1.366737 -0.674248 3 1 0 -1.332978 2.368711 -0.296661 4 1 0 -2.582990 1.132541 -0.493049 5 6 0 -0.641158 0.364577 0.035459 6 6 0 0.821628 0.560248 -0.352833 7 1 0 1.076742 1.603184 -0.147147 8 1 0 0.896199 0.434481 -1.436488 9 6 0 1.830908 -0.355602 0.331754 10 1 0 1.517579 -1.394504 0.215915 11 1 0 1.848705 -0.151562 1.403922 12 6 0 3.232693 -0.175622 -0.236434 13 1 0 3.573425 0.855190 -0.122316 14 1 0 3.257195 -0.416354 -1.300408 15 1 0 3.950154 -0.821752 0.268545 16 6 0 -0.880820 0.358686 1.534988 17 1 0 -0.528468 1.298720 1.959970 18 1 0 -0.349382 -0.459833 2.016742 19 1 0 -1.942268 0.254898 1.748752 20 8 0 -0.957126 -0.979910 -0.499382 21 8 0 -2.167581 -1.366985 -0.238306 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2530352 1.1758519 1.0970983 ********************************************************************** 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 -- -19.36349 -19.31403 -10.36064 -10.29274 -10.28629 Alpha occ. eigenvalues -- -10.28409 -10.28382 -10.27689 -1.29992 -0.99242 Alpha occ. eigenvalues -- -0.89784 -0.86986 -0.80551 -0.78944 -0.70076 Alpha occ. eigenvalues -- -0.66758 -0.60013 -0.59460 -0.58620 -0.55337 Alpha occ. eigenvalues -- -0.53232 -0.52072 -0.49383 -0.48908 -0.47914 Alpha occ. eigenvalues -- -0.47151 -0.46139 -0.44946 -0.42344 -0.41703 Alpha occ. eigenvalues -- -0.41089 -0.35780 -0.35557 Alpha virt. eigenvalues -- 0.02848 0.03419 0.03654 0.04231 0.05214 Alpha virt. eigenvalues -- 0.05380 0.05673 0.05994 0.06866 0.07510 Alpha virt. eigenvalues -- 0.07914 0.08226 0.09342 0.10175 0.10835 Alpha virt. eigenvalues -- 0.11037 0.11630 0.11892 0.12357 0.12764 Alpha virt. eigenvalues -- 0.13442 0.13784 0.13972 0.14414 0.14654 Alpha virt. eigenvalues -- 0.15203 0.15325 0.15802 0.15881 0.17152 Alpha virt. eigenvalues -- 0.17847 0.18394 0.18552 0.19060 0.19773 Alpha virt. eigenvalues -- 0.20116 0.20726 0.21186 0.21681 0.22037 Alpha virt. eigenvalues -- 0.22501 0.23276 0.23549 0.24217 0.24655 Alpha virt. eigenvalues -- 0.25003 0.25444 0.25884 0.26918 0.27471 Alpha virt. eigenvalues -- 0.28007 0.28862 0.29421 0.29762 0.30534 Alpha virt. eigenvalues -- 0.30610 0.30773 0.32217 0.32339 0.32626 Alpha virt. eigenvalues -- 0.33191 0.33431 0.33748 0.34027 0.34610 Alpha virt. eigenvalues -- 0.35315 0.35856 0.35935 0.36850 0.36908 Alpha virt. eigenvalues -- 0.37667 0.37822 0.38123 0.38512 0.38633 Alpha virt. eigenvalues -- 0.38949 0.39710 0.40184 0.40702 0.40867 Alpha virt. eigenvalues -- 0.41251 0.41686 0.42155 0.42992 0.43185 Alpha virt. eigenvalues -- 0.43368 0.43904 0.44525 0.44964 0.45312 Alpha virt. eigenvalues -- 0.46218 0.46469 0.46817 0.47119 0.48022 Alpha virt. eigenvalues -- 0.48124 0.48668 0.48927 0.49483 0.50212 Alpha virt. eigenvalues -- 0.50495 0.51130 0.52052 0.52217 0.53086 Alpha virt. eigenvalues -- 0.53732 0.54257 0.54645 0.55046 0.55435 Alpha virt. eigenvalues -- 0.55976 0.56696 0.57069 0.57739 0.58769 Alpha virt. eigenvalues -- 0.59003 0.59590 0.59998 0.61265 0.61764 Alpha virt. eigenvalues -- 0.62252 0.62913 0.63409 0.64002 0.64644 Alpha virt. eigenvalues -- 0.65462 0.66293 0.67204 0.67963 0.68415 Alpha virt. eigenvalues -- 0.68590 0.70083 0.70450 0.70832 0.72574 Alpha virt. eigenvalues -- 0.73102 0.73849 0.73975 0.74526 0.74704 Alpha virt. eigenvalues -- 0.75741 0.77090 0.77667 0.78158 0.78561 Alpha virt. eigenvalues -- 0.78726 0.79007 0.80424 0.81155 0.81654 Alpha virt. eigenvalues -- 0.81957 0.82378 0.82575 0.83584 0.84386 Alpha virt. eigenvalues -- 0.84673 0.85059 0.85253 0.86840 0.87556 Alpha virt. eigenvalues -- 0.87910 0.88626 0.88782 0.89348 0.89559 Alpha virt. eigenvalues -- 0.89899 0.90843 0.91231 0.92170 0.92813 Alpha virt. eigenvalues -- 0.93651 0.94015 0.94626 0.95033 0.95997 Alpha virt. eigenvalues -- 0.96414 0.97342 0.97643 0.98955 0.99448 Alpha virt. eigenvalues -- 1.00442 1.00693 1.01389 1.01435 1.01818 Alpha virt. eigenvalues -- 1.02264 1.03625 1.04357 1.05070 1.05419 Alpha virt. eigenvalues -- 1.06352 1.07205 1.07871 1.08341 1.09182 Alpha virt. eigenvalues -- 1.09759 1.10519 1.10641 1.11260 1.12146 Alpha virt. eigenvalues -- 1.12853 1.13381 1.14000 1.14590 1.14806 Alpha virt. eigenvalues -- 1.15736 1.16471 1.17071 1.17736 1.18498 Alpha virt. eigenvalues -- 1.19482 1.19806 1.21037 1.21317 1.22907 Alpha virt. eigenvalues -- 1.23319 1.24378 1.25540 1.26227 1.26751 Alpha virt. eigenvalues -- 1.27313 1.28506 1.29438 1.30309 1.30848 Alpha virt. eigenvalues -- 1.32201 1.32731 1.33286 1.33650 1.34579 Alpha virt. eigenvalues -- 1.34908 1.35664 1.36995 1.37591 1.38591 Alpha virt. eigenvalues -- 1.39090 1.40766 1.41483 1.41893 1.42885 Alpha virt. eigenvalues -- 1.43234 1.43604 1.44610 1.45654 1.46386 Alpha virt. eigenvalues -- 1.47151 1.47924 1.48059 1.49877 1.50400 Alpha virt. eigenvalues -- 1.51112 1.51910 1.52113 1.53766 1.53882 Alpha virt. eigenvalues -- 1.54815 1.55865 1.56291 1.56657 1.57616 Alpha virt. eigenvalues -- 1.58575 1.59004 1.60144 1.60454 1.61112 Alpha virt. eigenvalues -- 1.61473 1.62296 1.62580 1.63002 1.63500 Alpha virt. eigenvalues -- 1.64058 1.64669 1.65345 1.65827 1.67008 Alpha virt. eigenvalues -- 1.67575 1.67773 1.68812 1.69249 1.69855 Alpha virt. eigenvalues -- 1.70684 1.71554 1.72937 1.73312 1.73539 Alpha virt. eigenvalues -- 1.74742 1.75862 1.76182 1.76911 1.77945 Alpha virt. eigenvalues -- 1.78807 1.79559 1.80783 1.81034 1.81671 Alpha virt. eigenvalues -- 1.82590 1.83654 1.84891 1.85347 1.87464 Alpha virt. eigenvalues -- 1.87970 1.88420 1.88851 1.89546 1.90315 Alpha virt. eigenvalues -- 1.91593 1.92252 1.92811 1.93320 1.94799 Alpha virt. eigenvalues -- 1.95858 1.96044 1.98696 1.98906 1.99282 Alpha virt. eigenvalues -- 2.00668 2.02407 2.03006 2.03886 2.05150 Alpha virt. eigenvalues -- 2.05605 2.06713 2.08148 2.09081 2.10189 Alpha virt. eigenvalues -- 2.10487 2.11711 2.12472 2.13108 2.14140 Alpha virt. eigenvalues -- 2.14305 2.16942 2.17233 2.18441 2.19258 Alpha virt. eigenvalues -- 2.21008 2.21548 2.21918 2.22391 2.23388 Alpha virt. eigenvalues -- 2.24058 2.25649 2.26637 2.28405 2.28576 Alpha virt. eigenvalues -- 2.30259 2.31369 2.33407 2.33790 2.34070 Alpha virt. eigenvalues -- 2.35112 2.37114 2.37878 2.38447 2.39193 Alpha virt. eigenvalues -- 2.41991 2.42553 2.43777 2.46527 2.47883 Alpha virt. eigenvalues -- 2.49621 2.52674 2.53222 2.54420 2.55741 Alpha virt. eigenvalues -- 2.58249 2.60776 2.61629 2.62468 2.63876 Alpha virt. eigenvalues -- 2.70237 2.70812 2.72906 2.74504 2.74862 Alpha virt. eigenvalues -- 2.77017 2.79606 2.83161 2.87417 2.95406 Alpha virt. eigenvalues -- 2.96355 2.99318 3.02525 3.04445 3.07021 Alpha virt. eigenvalues -- 3.09528 3.09915 3.13429 3.19065 3.20682 Alpha virt. eigenvalues -- 3.23433 3.24019 3.24936 3.26076 3.28521 Alpha virt. eigenvalues -- 3.28829 3.30156 3.31333 3.33401 3.34047 Alpha virt. eigenvalues -- 3.34603 3.37151 3.38073 3.39612 3.41912 Alpha virt. eigenvalues -- 3.42666 3.44397 3.44877 3.45327 3.46957 Alpha virt. eigenvalues -- 3.48350 3.49038 3.50162 3.51696 3.52569 Alpha virt. eigenvalues -- 3.52956 3.53870 3.54784 3.56202 3.57461 Alpha virt. eigenvalues -- 3.58138 3.58399 3.59596 3.60119 3.60225 Alpha virt. eigenvalues -- 3.63143 3.64085 3.65518 3.67299 3.67941 Alpha virt. eigenvalues -- 3.68659 3.69715 3.70684 3.72316 3.73028 Alpha virt. eigenvalues -- 3.73232 3.74479 3.74776 3.76039 3.77138 Alpha virt. eigenvalues -- 3.78210 3.79066 3.79459 3.81142 3.82777 Alpha virt. eigenvalues -- 3.83128 3.84998 3.85972 3.87532 3.88719 Alpha virt. eigenvalues -- 3.91239 3.91613 3.92908 3.93757 3.95210 Alpha virt. eigenvalues -- 3.95515 3.97622 3.99038 3.99539 4.00689 Alpha virt. eigenvalues -- 4.02362 4.02825 4.04500 4.04940 4.05414 Alpha virt. eigenvalues -- 4.07415 4.08279 4.10063 4.11274 4.11454 Alpha virt. eigenvalues -- 4.13383 4.14250 4.15017 4.17435 4.17650 Alpha virt. eigenvalues -- 4.18995 4.21106 4.23945 4.24842 4.26610 Alpha virt. eigenvalues -- 4.28021 4.29595 4.30214 4.32660 4.33655 Alpha virt. eigenvalues -- 4.37172 4.37518 4.40044 4.41274 4.43802 Alpha virt. eigenvalues -- 4.44221 4.45645 4.46522 4.49211 4.49856 Alpha virt. eigenvalues -- 4.50230 4.52432 4.54203 4.55972 4.56669 Alpha virt. eigenvalues -- 4.57867 4.59111 4.59229 4.61186 4.61610 Alpha virt. eigenvalues -- 4.62457 4.63815 4.65424 4.66299 4.68856 Alpha virt. eigenvalues -- 4.69941 4.71628 4.73766 4.75908 4.76194 Alpha virt. eigenvalues -- 4.77453 4.78038 4.78953 4.81836 4.82537 Alpha virt. eigenvalues -- 4.84561 4.87136 4.88716 4.89874 4.90464 Alpha virt. eigenvalues -- 4.91228 4.93007 4.94958 4.95552 4.99086 Alpha virt. eigenvalues -- 5.00950 5.02727 5.04293 5.05592 5.06759 Alpha virt. eigenvalues -- 5.08515 5.09770 5.10230 5.12704 5.13714 Alpha virt. eigenvalues -- 5.15150 5.16098 5.18031 5.19853 5.20377 Alpha virt. eigenvalues -- 5.21661 5.23524 5.23795 5.25790 5.26658 Alpha virt. eigenvalues -- 5.27639 5.29690 5.31855 5.33151 5.33910 Alpha virt. eigenvalues -- 5.36510 5.38570 5.39716 5.41889 5.44195 Alpha virt. eigenvalues -- 5.45654 5.47203 5.50141 5.50904 5.52887 Alpha virt. eigenvalues -- 5.54177 5.56705 5.58355 5.60030 5.64010 Alpha virt. eigenvalues -- 5.65086 5.67283 5.73047 5.74726 5.76985 Alpha virt. eigenvalues -- 5.80716 5.83024 5.84493 5.88169 5.90168 Alpha virt. eigenvalues -- 5.91108 5.92334 5.93765 5.97491 5.98125 Alpha virt. eigenvalues -- 6.00839 6.01226 6.04973 6.05137 6.07246 Alpha virt. eigenvalues -- 6.10548 6.10686 6.13116 6.26059 6.28028 Alpha virt. eigenvalues -- 6.29063 6.31513 6.33876 6.42668 6.47918 Alpha virt. eigenvalues -- 6.49779 6.52313 6.56942 6.59925 6.61077 Alpha virt. eigenvalues -- 6.63966 6.65382 6.66397 6.67292 6.72379 Alpha virt. eigenvalues -- 6.76775 6.79367 6.83627 6.85045 6.95761 Alpha virt. eigenvalues -- 7.01818 7.07937 7.20746 7.23396 7.29410 Alpha virt. eigenvalues -- 7.36359 7.43754 7.51712 7.83967 8.02323 Alpha virt. eigenvalues -- 8.41474 13.70421 15.81343 17.31005 17.73531 Alpha virt. eigenvalues -- 17.79546 17.89143 18.33950 19.65432 Beta occ. eigenvalues -- -19.35439 -19.29735 -10.36098 -10.29274 -10.28628 Beta occ. eigenvalues -- -10.28387 -10.28365 -10.27688 -1.27121 -0.97262 Beta occ. eigenvalues -- -0.88726 -0.85834 -0.80430 -0.78848 -0.69934 Beta occ. eigenvalues -- -0.65783 -0.59401 -0.57990 -0.55384 -0.54811 Beta occ. eigenvalues -- -0.52580 -0.50611 -0.49053 -0.48498 -0.47024 Beta occ. eigenvalues -- -0.46455 -0.46093 -0.43968 -0.41960 -0.41569 Beta occ. eigenvalues -- -0.40779 -0.33877 Beta virt. eigenvalues -- -0.02330 0.02852 0.03435 0.03672 0.04252 Beta virt. eigenvalues -- 0.05244 0.05384 0.05685 0.06043 0.06898 Beta virt. eigenvalues -- 0.07525 0.07920 0.08238 0.09375 0.10232 Beta virt. eigenvalues -- 0.10848 0.11072 0.11708 0.11911 0.12377 Beta virt. eigenvalues -- 0.12821 0.13502 0.13844 0.14041 0.14479 Beta virt. eigenvalues -- 0.14711 0.15228 0.15372 0.15818 0.15900 Beta virt. eigenvalues -- 0.17213 0.17884 0.18400 0.18574 0.19425 Beta virt. eigenvalues -- 0.19859 0.20228 0.20748 0.21225 0.21747 Beta virt. eigenvalues -- 0.22101 0.22872 0.23408 0.23644 0.24266 Beta virt. eigenvalues -- 0.24670 0.25245 0.25510 0.25982 0.27200 Beta virt. eigenvalues -- 0.27634 0.28165 0.28970 0.29510 0.29901 Beta virt. eigenvalues -- 0.30676 0.30821 0.30989 0.32270 0.32381 Beta virt. eigenvalues -- 0.32737 0.33220 0.33463 0.33766 0.34059 Beta virt. eigenvalues -- 0.34668 0.35343 0.35868 0.35973 0.36882 Beta virt. eigenvalues -- 0.36918 0.37684 0.37881 0.38160 0.38520 Beta virt. eigenvalues -- 0.38674 0.39009 0.39736 0.40213 0.40708 Beta virt. eigenvalues -- 0.40915 0.41276 0.41703 0.42214 0.43009 Beta virt. eigenvalues -- 0.43262 0.43401 0.43934 0.44574 0.45003 Beta virt. eigenvalues -- 0.45341 0.46247 0.46475 0.46880 0.47142 Beta virt. eigenvalues -- 0.48036 0.48138 0.48696 0.48950 0.49500 Beta virt. eigenvalues -- 0.50226 0.50556 0.51162 0.52084 0.52268 Beta virt. eigenvalues -- 0.53101 0.53759 0.54288 0.54688 0.55076 Beta virt. eigenvalues -- 0.55457 0.55991 0.56746 0.57098 0.57798 Beta virt. eigenvalues -- 0.58797 0.59027 0.59629 0.60039 0.61331 Beta virt. eigenvalues -- 0.61787 0.62273 0.62972 0.63429 0.64054 Beta virt. eigenvalues -- 0.64697 0.65496 0.66331 0.67337 0.67983 Beta virt. eigenvalues -- 0.68428 0.68628 0.70247 0.70506 0.70984 Beta virt. eigenvalues -- 0.72626 0.73194 0.73941 0.74060 0.74581 Beta virt. eigenvalues -- 0.74780 0.75834 0.77155 0.77679 0.78225 Beta virt. eigenvalues -- 0.78594 0.78816 0.79075 0.80526 0.81452 Beta virt. eigenvalues -- 0.81693 0.82004 0.82410 0.82794 0.83687 Beta virt. eigenvalues -- 0.84412 0.84694 0.85137 0.85389 0.86893 Beta virt. eigenvalues -- 0.87650 0.87942 0.88669 0.88851 0.89413 Beta virt. eigenvalues -- 0.89625 0.89970 0.90888 0.91355 0.92257 Beta virt. eigenvalues -- 0.92921 0.93779 0.94077 0.94671 0.95069 Beta virt. eigenvalues -- 0.96075 0.96442 0.97363 0.97784 0.99045 Beta virt. eigenvalues -- 0.99561 1.00476 1.00781 1.01415 1.01502 Beta virt. eigenvalues -- 1.01876 1.02326 1.03695 1.04527 1.05246 Beta virt. eigenvalues -- 1.05520 1.06426 1.07319 1.07939 1.08376 Beta virt. eigenvalues -- 1.09303 1.09775 1.10546 1.10658 1.11305 Beta virt. eigenvalues -- 1.12185 1.12860 1.13426 1.14079 1.14613 Beta virt. eigenvalues -- 1.14879 1.15790 1.16537 1.17097 1.17772 Beta virt. eigenvalues -- 1.18563 1.19504 1.19839 1.21042 1.21352 Beta virt. eigenvalues -- 1.22930 1.23351 1.24405 1.25572 1.26261 Beta virt. eigenvalues -- 1.26791 1.27420 1.28536 1.29483 1.30339 Beta virt. eigenvalues -- 1.30892 1.32248 1.32778 1.33320 1.33741 Beta virt. eigenvalues -- 1.34638 1.34918 1.35673 1.37064 1.37607 Beta virt. eigenvalues -- 1.38701 1.39147 1.40792 1.41913 1.42045 Beta virt. eigenvalues -- 1.42995 1.43273 1.43803 1.44668 1.45764 Beta virt. eigenvalues -- 1.46423 1.47305 1.48051 1.48301 1.49932 Beta virt. eigenvalues -- 1.50658 1.51296 1.51935 1.52139 1.53798 Beta virt. eigenvalues -- 1.53952 1.54852 1.55984 1.56323 1.56725 Beta virt. eigenvalues -- 1.57637 1.58611 1.59027 1.60209 1.60492 Beta virt. eigenvalues -- 1.61171 1.61560 1.62339 1.62607 1.63044 Beta virt. eigenvalues -- 1.63551 1.64111 1.64693 1.65424 1.65865 Beta virt. eigenvalues -- 1.67046 1.67689 1.67817 1.68964 1.69300 Beta virt. eigenvalues -- 1.69897 1.70795 1.71854 1.72992 1.73346 Beta virt. eigenvalues -- 1.73587 1.74887 1.75979 1.76225 1.76989 Beta virt. eigenvalues -- 1.78029 1.78882 1.79587 1.80840 1.81155 Beta virt. eigenvalues -- 1.81812 1.82639 1.83770 1.84967 1.85421 Beta virt. eigenvalues -- 1.87497 1.88081 1.88524 1.88964 1.89660 Beta virt. eigenvalues -- 1.90447 1.91664 1.92309 1.92931 1.93411 Beta virt. eigenvalues -- 1.94937 1.96118 1.96165 1.98820 1.99038 Beta virt. eigenvalues -- 1.99339 2.00964 2.02610 2.03054 2.04103 Beta virt. eigenvalues -- 2.05323 2.05725 2.06870 2.08272 2.09189 Beta virt. eigenvalues -- 2.10260 2.10782 2.12378 2.12558 2.13279 Beta virt. eigenvalues -- 2.14388 2.14514 2.17222 2.17391 2.18618 Beta virt. eigenvalues -- 2.19899 2.21314 2.22254 2.22446 2.22740 Beta virt. eigenvalues -- 2.23783 2.24113 2.25861 2.26676 2.28896 Beta virt. eigenvalues -- 2.28947 2.30736 2.31599 2.33892 2.33916 Beta virt. eigenvalues -- 2.34654 2.35332 2.37504 2.38055 2.38609 Beta virt. eigenvalues -- 2.39314 2.42160 2.42899 2.44072 2.46731 Beta virt. eigenvalues -- 2.48082 2.49982 2.52941 2.53453 2.54791 Beta virt. eigenvalues -- 2.55913 2.58623 2.61141 2.61932 2.62938 Beta virt. eigenvalues -- 2.64409 2.70703 2.71120 2.73113 2.74894 Beta virt. eigenvalues -- 2.75187 2.77308 2.79988 2.83345 2.87672 Beta virt. eigenvalues -- 2.95698 2.96942 2.99595 3.02923 3.04920 Beta virt. eigenvalues -- 3.07178 3.09787 3.10139 3.13551 3.19212 Beta virt. eigenvalues -- 3.20786 3.23592 3.24309 3.25177 3.26416 Beta virt. eigenvalues -- 3.28614 3.29450 3.30327 3.31464 3.33558 Beta virt. eigenvalues -- 3.34119 3.34785 3.37366 3.38259 3.39683 Beta virt. eigenvalues -- 3.42063 3.42823 3.44485 3.45057 3.45425 Beta virt. eigenvalues -- 3.47080 3.48457 3.49131 3.50236 3.51773 Beta virt. eigenvalues -- 3.52624 3.53073 3.53920 3.54835 3.56381 Beta virt. eigenvalues -- 3.57555 3.58201 3.58486 3.59652 3.60175 Beta virt. eigenvalues -- 3.60309 3.63216 3.64153 3.65571 3.67360 Beta virt. eigenvalues -- 3.67962 3.68711 3.69790 3.70733 3.72387 Beta virt. eigenvalues -- 3.73112 3.73324 3.74524 3.74863 3.76099 Beta virt. eigenvalues -- 3.77181 3.78257 3.79142 3.79548 3.81201 Beta virt. eigenvalues -- 3.82847 3.83158 3.85026 3.86059 3.87612 Beta virt. eigenvalues -- 3.88860 3.91322 3.91673 3.92987 3.93804 Beta virt. eigenvalues -- 3.95272 3.95538 3.97697 3.99102 3.99735 Beta virt. eigenvalues -- 4.00732 4.02411 4.02897 4.04557 4.04981 Beta virt. eigenvalues -- 4.05456 4.07485 4.08347 4.10140 4.11320 Beta virt. eigenvalues -- 4.11516 4.13422 4.14272 4.15084 4.17512 Beta virt. eigenvalues -- 4.17911 4.19056 4.21325 4.23986 4.24934 Beta virt. eigenvalues -- 4.26685 4.28103 4.29668 4.30308 4.32738 Beta virt. eigenvalues -- 4.33724 4.37422 4.37762 4.40346 4.41369 Beta virt. eigenvalues -- 4.44139 4.44297 4.45679 4.46794 4.49520 Beta virt. eigenvalues -- 4.50005 4.50401 4.52663 4.54290 4.56034 Beta virt. eigenvalues -- 4.57261 4.57931 4.59172 4.59305 4.61213 Beta virt. eigenvalues -- 4.61693 4.62587 4.63900 4.65468 4.66434 Beta virt. eigenvalues -- 4.69240 4.70534 4.72004 4.74115 4.76066 Beta virt. eigenvalues -- 4.77128 4.77950 4.78961 4.79166 4.81975 Beta virt. eigenvalues -- 4.82605 4.84706 4.87446 4.88850 4.90004 Beta virt. eigenvalues -- 4.90585 4.91385 4.93254 4.95263 4.95996 Beta virt. eigenvalues -- 4.99178 5.00972 5.02863 5.04443 5.05641 Beta virt. eigenvalues -- 5.06946 5.08555 5.09784 5.10282 5.12798 Beta virt. eigenvalues -- 5.13774 5.15199 5.16144 5.18137 5.19895 Beta virt. eigenvalues -- 5.20405 5.21729 5.23662 5.23883 5.25841 Beta virt. eigenvalues -- 5.26726 5.27816 5.29739 5.32015 5.33200 Beta virt. eigenvalues -- 5.33965 5.36525 5.38627 5.39745 5.41971 Beta virt. eigenvalues -- 5.44254 5.45696 5.47250 5.50160 5.50957 Beta virt. eigenvalues -- 5.52973 5.54255 5.56741 5.58422 5.60103 Beta virt. eigenvalues -- 5.64048 5.65130 5.67321 5.73078 5.74754 Beta virt. eigenvalues -- 5.77392 5.81307 5.83078 5.84873 5.88285 Beta virt. eigenvalues -- 5.90200 5.91276 5.92421 5.93842 5.97818 Beta virt. eigenvalues -- 5.98467 6.01119 6.01312 6.05128 6.05815 Beta virt. eigenvalues -- 6.07953 6.10723 6.12349 6.13757 6.28201 Beta virt. eigenvalues -- 6.29909 6.30745 6.33989 6.35599 6.44070 Beta virt. eigenvalues -- 6.48425 6.50314 6.54380 6.57336 6.60147 Beta virt. eigenvalues -- 6.62163 6.64791 6.66213 6.68175 6.68986 Beta virt. eigenvalues -- 6.73683 6.77239 6.80324 6.88888 6.89961 Beta virt. eigenvalues -- 6.97352 7.06405 7.10352 7.22612 7.27101 Beta virt. eigenvalues -- 7.30532 7.39289 7.45237 7.54875 7.85090 Beta virt. eigenvalues -- 8.03601 8.42505 13.73210 15.82721 17.31009 Beta virt. eigenvalues -- 17.73553 17.79542 17.89179 18.33961 19.65464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.420295 0.545833 -0.000486 -0.006854 -0.138144 -0.031152 2 C 0.545833 7.289212 0.414128 0.478881 -0.693712 -0.145934 3 H -0.000486 0.414128 0.383270 -0.004027 0.036087 -0.021762 4 H -0.006854 0.478881 -0.004027 0.391668 -0.080834 0.004243 5 C -0.138144 -0.693712 0.036087 -0.080834 7.221192 -0.763014 6 C -0.031152 -0.145934 -0.021762 0.004243 -0.763014 6.508041 7 H -0.008555 -0.041113 -0.016310 0.002229 -0.080030 0.392919 8 H -0.045998 -0.209903 -0.006331 -0.012845 -0.189524 0.499773 9 C 0.004879 0.006913 0.001756 0.004360 0.113332 -0.001375 10 H 0.001237 0.007143 0.000454 0.000492 0.030682 -0.002212 11 H -0.000157 -0.004683 0.000671 0.000207 0.072773 -0.042821 12 C 0.000765 0.001611 0.001053 0.000293 -0.043206 0.026182 13 H 0.000387 0.002703 0.000338 0.000046 -0.001258 -0.011685 14 H 0.000148 0.001200 0.000171 0.000056 0.002624 -0.005388 15 H -0.000040 0.000097 0.000001 0.000016 -0.000510 -0.001216 16 C -0.000632 -0.175223 -0.020419 -0.062888 -0.722188 0.018305 17 H -0.003442 -0.030602 -0.004391 0.000404 0.037216 0.015388 18 H 0.001747 0.011471 0.002153 -0.006389 -0.124033 -0.055118 19 H -0.002267 -0.070759 -0.007159 -0.011479 -0.125503 0.029402 20 O 0.034207 0.105626 -0.005594 -0.000341 -0.420513 0.082288 21 O 0.011272 0.072754 -0.000537 0.007640 -0.273622 0.010115 7 8 9 10 11 12 1 H -0.008555 -0.045998 0.004879 0.001237 -0.000157 0.000765 2 C -0.041113 -0.209903 0.006913 0.007143 -0.004683 0.001611 3 H -0.016310 -0.006331 0.001756 0.000454 0.000671 0.001053 4 H 0.002229 -0.012845 0.004360 0.000492 0.000207 0.000293 5 C -0.080030 -0.189524 0.113332 0.030682 0.072773 -0.043206 6 C 0.392919 0.499773 -0.001375 -0.002212 -0.042821 0.026182 7 H 0.489705 -0.003255 -0.037248 0.009369 -0.022726 -0.010873 8 H -0.003255 0.697348 -0.089549 -0.032413 0.001660 -0.027771 9 C -0.037248 -0.089549 5.758097 0.414185 0.416198 -0.112777 10 H 0.009369 -0.032413 0.414185 0.376485 -0.010578 -0.034594 11 H -0.022726 0.001660 0.416198 -0.010578 0.433214 -0.030503 12 C -0.010873 -0.027771 -0.112777 -0.034594 -0.030503 6.123053 13 H -0.004807 -0.012333 0.011217 -0.001848 -0.000752 0.398742 14 H -0.002963 -0.009233 0.004662 -0.002279 0.000769 0.390788 15 H -0.002286 0.004608 -0.039735 -0.003416 -0.003541 0.438923 16 C 0.014884 0.080829 -0.047379 -0.022187 -0.033238 -0.010283 17 H -0.005833 0.010929 -0.002829 -0.003064 0.002620 0.000975 18 H -0.004652 0.004581 0.001838 -0.002953 -0.007892 -0.007190 19 H 0.005759 0.007125 -0.000674 -0.001181 0.000269 -0.000014 20 O 0.000291 0.007769 -0.024788 -0.034002 -0.003716 0.004185 21 O -0.004643 -0.003720 -0.001638 0.004221 0.000198 -0.000088 13 14 15 16 17 18 1 H 0.000387 0.000148 -0.000040 -0.000632 -0.003442 0.001747 2 C 0.002703 0.001200 0.000097 -0.175223 -0.030602 0.011471 3 H 0.000338 0.000171 0.000001 -0.020419 -0.004391 0.002153 4 H 0.000046 0.000056 0.000016 -0.062888 0.000404 -0.006389 5 C -0.001258 0.002624 -0.000510 -0.722188 0.037216 -0.124033 6 C -0.011685 -0.005388 -0.001216 0.018305 0.015388 -0.055118 7 H -0.004807 -0.002963 -0.002286 0.014884 -0.005833 -0.004652 8 H -0.012333 -0.009233 0.004608 0.080829 0.010929 0.004581 9 C 0.011217 0.004662 -0.039735 -0.047379 -0.002829 0.001838 10 H -0.001848 -0.002279 -0.003416 -0.022187 -0.003064 -0.002953 11 H -0.000752 0.000769 -0.003541 -0.033238 0.002620 -0.007892 12 C 0.398742 0.390788 0.438923 -0.010283 0.000975 -0.007190 13 H 0.351615 0.014672 -0.004173 0.000305 -0.000013 -0.000270 14 H 0.014672 0.343425 -0.004513 0.000100 -0.000103 -0.000073 15 H -0.004173 -0.004513 0.355386 0.000771 0.000071 0.000051 16 C 0.000305 0.000100 0.000771 6.881588 0.336221 0.474699 17 H -0.000013 -0.000103 0.000071 0.336221 0.369246 -0.024717 18 H -0.000270 -0.000073 0.000051 0.474699 -0.024717 0.435227 19 H -0.000174 -0.000030 0.000042 0.526034 0.008332 -0.011944 20 O 0.000390 0.000519 0.000015 0.097236 -0.005103 0.038589 21 O -0.000086 0.000019 0.000051 0.039646 0.003071 0.003698 19 20 21 1 H -0.002267 0.034207 0.011272 2 C -0.070759 0.105626 0.072754 3 H -0.007159 -0.005594 -0.000537 4 H -0.011479 -0.000341 0.007640 5 C -0.125503 -0.420513 -0.273622 6 C 0.029402 0.082288 0.010115 7 H 0.005759 0.000291 -0.004643 8 H 0.007125 0.007769 -0.003720 9 C -0.000674 -0.024788 -0.001638 10 H -0.001181 -0.034002 0.004221 11 H 0.000269 -0.003716 0.000198 12 C -0.000014 0.004185 -0.000088 13 H -0.000174 0.000390 -0.000086 14 H -0.000030 0.000519 0.000019 15 H 0.000042 0.000015 0.000051 16 C 0.526034 0.097236 0.039646 17 H 0.008332 -0.005103 0.003071 18 H -0.011944 0.038589 0.003698 19 H 0.398478 0.003672 0.016541 20 O 0.003672 8.699174 -0.297591 21 O 0.016541 -0.297591 8.877089 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000078 -0.024307 0.000626 -0.002564 0.016799 0.004111 2 C -0.024307 -0.011144 0.020875 -0.002057 0.105358 -0.084928 3 H 0.000626 0.020875 -0.002534 0.003735 -0.010921 -0.003934 4 H -0.002564 -0.002057 0.003735 -0.003596 0.006902 -0.008474 5 C 0.016799 0.105358 -0.010921 0.006902 -0.042735 -0.084327 6 C 0.004111 -0.084928 -0.003934 -0.008474 -0.084327 0.146438 7 H 0.001600 -0.005912 -0.001085 -0.000992 -0.005941 -0.000120 8 H 0.002960 0.002296 -0.002913 0.000241 -0.066574 0.039700 9 C -0.000412 0.006427 0.000894 0.000637 -0.002318 -0.024447 10 H -0.000183 -0.002403 -0.000074 -0.000041 -0.003523 -0.001033 11 H -0.000021 0.000838 0.000248 -0.000084 -0.001969 -0.001253 12 C -0.000062 -0.000444 0.000082 -0.000037 0.004303 0.003691 13 H -0.000021 -0.000269 0.000044 -0.000028 0.001425 -0.001362 14 H 0.000067 0.000248 0.000073 -0.000028 0.002412 -0.001131 15 H -0.000041 -0.000083 -0.000045 0.000031 -0.000752 0.002462 16 C 0.003311 0.041023 -0.004161 0.006962 0.035133 0.004244 17 H -0.000168 -0.011056 -0.000172 -0.001216 -0.008306 0.007170 18 H 0.000176 0.015509 0.000594 0.001368 0.006877 -0.012774 19 H 0.000514 -0.005817 -0.001302 -0.000455 0.001302 0.007165 20 O 0.000571 -0.059121 0.000008 -0.007957 0.053996 0.020441 21 O -0.003566 0.013647 0.001525 0.004680 -0.019939 0.001962 7 8 9 10 11 12 1 H 0.001600 0.002960 -0.000412 -0.000183 -0.000021 -0.000062 2 C -0.005912 0.002296 0.006427 -0.002403 0.000838 -0.000444 3 H -0.001085 -0.002913 0.000894 -0.000074 0.000248 0.000082 4 H -0.000992 0.000241 0.000637 -0.000041 -0.000084 -0.000037 5 C -0.005941 -0.066574 -0.002318 -0.003523 -0.001969 0.004303 6 C -0.000120 0.039700 -0.024447 -0.001033 -0.001253 0.003691 7 H 0.009035 0.002177 -0.003552 -0.001187 -0.001820 0.002445 8 H 0.002177 0.029874 0.009213 0.006310 -0.001990 -0.009516 9 C -0.003552 0.009213 0.026158 0.000585 -0.000657 -0.013567 10 H -0.001187 0.006310 0.000585 0.004247 -0.003019 -0.002749 11 H -0.001820 -0.001990 -0.000657 -0.003019 0.004407 0.003524 12 C 0.002445 -0.009516 -0.013567 -0.002749 0.003524 0.010107 13 H 0.000662 -0.002118 -0.002511 -0.000901 0.000793 0.002340 14 H 0.000400 -0.004596 -0.003950 -0.001610 0.001181 0.003612 15 H -0.000258 0.001897 0.002601 0.002244 -0.001498 -0.004975 16 C 0.001395 -0.009020 0.000393 0.002810 -0.000176 0.001179 17 H 0.000819 0.001989 -0.002210 0.000171 0.000090 -0.000355 18 H -0.000097 -0.004223 0.005210 -0.000291 0.000897 0.000175 19 H 0.000567 0.000591 -0.001629 0.000107 -0.000257 0.000157 20 O 0.003824 0.005607 0.005474 0.001004 0.001127 -0.000316 21 O -0.001203 0.000089 -0.002889 0.000628 -0.000247 0.000072 13 14 15 16 17 18 1 H -0.000021 0.000067 -0.000041 0.003311 -0.000168 0.000176 2 C -0.000269 0.000248 -0.000083 0.041023 -0.011056 0.015509 3 H 0.000044 0.000073 -0.000045 -0.004161 -0.000172 0.000594 4 H -0.000028 -0.000028 0.000031 0.006962 -0.001216 0.001368 5 C 0.001425 0.002412 -0.000752 0.035133 -0.008306 0.006877 6 C -0.001362 -0.001131 0.002462 0.004244 0.007170 -0.012774 7 H 0.000662 0.000400 -0.000258 0.001395 0.000819 -0.000097 8 H -0.002118 -0.004596 0.001897 -0.009020 0.001989 -0.004223 9 C -0.002511 -0.003950 0.002601 0.000393 -0.002210 0.005210 10 H -0.000901 -0.001610 0.002244 0.002810 0.000171 -0.000291 11 H 0.000793 0.001181 -0.001498 -0.000176 0.000090 0.000897 12 C 0.002340 0.003612 -0.004975 0.001179 -0.000355 0.000175 13 H 0.001406 0.002039 -0.002019 0.000440 -0.000083 0.000181 14 H 0.002039 0.004415 -0.003472 0.000110 -0.000075 0.000124 15 H -0.002019 -0.003472 0.004609 -0.000274 0.000058 -0.000226 16 C 0.000440 0.000110 -0.000274 -0.051537 0.012810 -0.015737 17 H -0.000083 -0.000075 0.000058 0.012810 -0.003209 -0.002620 18 H 0.000181 0.000124 -0.000226 -0.015737 -0.002620 0.015800 19 H 0.000028 0.000027 -0.000036 -0.004769 0.005934 -0.009809 20 O 0.000050 0.000065 -0.000228 -0.026177 -0.001154 0.010013 21 O -0.000026 -0.000045 0.000060 0.003310 0.002246 -0.011164 19 20 21 1 H 0.000514 0.000571 -0.003566 2 C -0.005817 -0.059121 0.013647 3 H -0.001302 0.000008 0.001525 4 H -0.000455 -0.007957 0.004680 5 C 0.001302 0.053996 -0.019939 6 C 0.007165 0.020441 0.001962 7 H 0.000567 0.003824 -0.001203 8 H 0.000591 0.005607 0.000089 9 C -0.001629 0.005474 -0.002889 10 H 0.000107 0.001004 0.000628 11 H -0.000257 0.001127 -0.000247 12 C 0.000157 -0.000316 0.000072 13 H 0.000028 0.000050 -0.000026 14 H 0.000027 0.000065 -0.000045 15 H -0.000036 -0.000228 0.000060 16 C -0.004769 -0.026177 0.003310 17 H 0.005934 -0.001154 0.002246 18 H -0.009809 0.010013 -0.011164 19 H 0.005085 -0.006254 0.006725 20 O -0.006254 0.464767 -0.173842 21 O 0.006725 -0.173842 0.885692 Mulliken charges and spin densities: 1 2 1 H 0.216958 -0.000533 2 C -1.565643 -0.001320 3 H 0.246933 0.001564 4 H 0.295121 -0.002976 5 C 2.142183 -0.012799 6 C -0.504979 0.013600 7 H 0.330140 0.000757 8 H 0.328253 0.001991 9 C -0.379444 -0.000551 10 H 0.306458 0.001093 11 H 0.232027 0.000114 12 C -1.109270 -0.000332 13 H 0.256985 0.000070 14 H 0.265430 -0.000134 15 H 0.259398 0.000054 16 C -1.376183 0.001267 17 H 0.295626 0.000665 18 H 0.271179 -0.000018 19 H 0.235530 -0.002125 20 O -0.282313 0.291899 21 O -0.464389 0.707715 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.806630 -0.003266 5 C 2.142183 -0.012799 6 C 0.153414 0.016348 9 C 0.159042 0.000656 12 C -0.327459 -0.000343 16 C -0.573848 -0.000211 20 O -0.282313 0.291899 21 O -0.464389 0.707715 Electronic spatial extent (au): = 1225.9794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6347 Y= 2.3307 Z= 0.6916 Tot= 2.9296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9979 YY= -52.6497 ZZ= -49.9385 XY= -4.1954 XZ= -0.5901 YZ= -0.9085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8026 YY= -0.4543 ZZ= 2.2568 XY= -4.1954 XZ= -0.5901 YZ= -0.9085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4694 YYY= -2.2915 ZZZ= -3.6825 XYY= 2.1903 XXY= 3.9089 XXZ= 1.5791 XZZ= -4.2451 YZZ= -2.5723 YYZ= 2.1007 XYZ= 1.8065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1093.3164 YYYY= -302.1302 ZZZZ= -246.1503 XXXY= -6.7507 XXXZ= 6.1925 YYYX= 5.8414 YYYZ= 3.3630 ZZZX= 3.9521 ZZZY= 2.0452 XXYY= -238.5250 XXZZ= -219.6316 YYZZ= -92.8248 XXYZ= -2.2075 YYXZ= -0.1447 ZZXY= 3.0494 N-N= 4.114704169071D+02 E-N=-1.724992957446D+03 KE= 3.844828711492D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.99116 -0.35367 -0.33062 2 C(13) 0.00363 4.07558 1.45427 1.35947 3 H(1) -0.00032 -1.41424 -0.50464 -0.47174 4 H(1) -0.00018 -0.82467 -0.29426 -0.27508 5 C(13) -0.00931 -10.46356 -3.73366 -3.49027 6 C(13) -0.00099 -1.10754 -0.39520 -0.36944 7 H(1) -0.00039 -1.73851 -0.62034 -0.57991 8 H(1) -0.00010 -0.43762 -0.15615 -0.14597 9 C(13) 0.00007 0.07860 0.02805 0.02622 10 H(1) 0.00020 0.89179 0.31821 0.29747 11 H(1) 0.00004 0.18583 0.06631 0.06199 12 C(13) 0.00003 0.03591 0.01281 0.01198 13 H(1) 0.00004 0.17690 0.06312 0.05901 14 H(1) 0.00000 0.01830 0.00653 0.00610 15 H(1) 0.00000 0.00802 0.00286 0.00267 16 C(13) 0.00259 2.90675 1.03720 0.96959 17 H(1) -0.00045 -2.02865 -0.72387 -0.67668 18 H(1) -0.00025 -1.12778 -0.40242 -0.37619 19 H(1) -0.00005 -0.23831 -0.08503 -0.07949 20 O(17) 0.04001 -24.25218 -8.65378 -8.08966 21 O(17) 0.04009 -24.30296 -8.67190 -8.10659 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005259 0.006262 -0.001004 2 Atom 0.002170 0.012204 -0.014374 3 Atom -0.002766 0.006280 -0.003515 4 Atom -0.004659 0.013507 -0.008848 5 Atom -0.003952 0.010010 -0.006058 6 Atom 0.003219 0.000771 -0.003990 7 Atom 0.000922 0.001394 -0.002316 8 Atom 0.004168 -0.000867 -0.003301 9 Atom 0.004995 -0.001673 -0.003321 10 Atom 0.008836 -0.004414 -0.004422 11 Atom 0.002622 -0.001846 -0.000776 12 Atom 0.002370 -0.001127 -0.001243 13 Atom 0.001310 -0.000485 -0.000825 14 Atom 0.002095 -0.001099 -0.000996 15 Atom 0.001624 -0.000824 -0.000800 16 Atom -0.008599 -0.005889 0.014488 17 Atom -0.002340 0.001819 0.000521 18 Atom -0.002411 -0.004381 0.006792 19 Atom -0.005854 0.000617 0.005237 20 Atom -0.615499 -0.349332 0.964831 21 Atom -1.060001 -0.685592 1.745593 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000669 -0.000333 -0.006471 2 Atom -0.012156 0.004759 -0.005048 3 Atom 0.000947 0.000433 0.000905 4 Atom -0.004956 -0.000367 -0.001037 5 Atom 0.007851 0.002376 0.005552 6 Atom 0.007264 0.000309 0.000299 7 Atom 0.003661 0.000384 0.000242 8 Atom 0.005982 -0.003530 -0.002603 9 Atom 0.002916 0.001939 0.000974 10 Atom -0.001038 0.002524 -0.000344 11 Atom 0.001527 0.002493 0.000812 12 Atom 0.000816 0.000036 -0.000040 13 Atom 0.000864 0.000093 0.000038 14 Atom 0.000490 -0.000660 -0.000111 15 Atom 0.000142 0.000266 0.000008 16 Atom 0.003016 -0.004452 0.010809 17 Atom 0.002361 0.001423 0.004228 18 Atom 0.001957 0.006254 0.003787 19 Atom 0.000112 -0.000614 0.010566 20 Atom -0.327371 0.689502 -0.872619 21 Atom -0.614912 1.216332 -1.596375 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.828 -1.009 -0.943 0.9940 -0.0915 -0.0606 1 H(1) Bbb -0.0048 -2.554 -0.911 -0.852 0.0984 0.4985 0.8613 Bcc 0.0101 5.382 1.920 1.795 0.0486 0.8621 -0.5045 Baa -0.0158 -2.121 -0.757 -0.707 -0.1974 0.0903 0.9762 2 C(13) Bbb -0.0058 -0.783 -0.279 -0.261 0.8096 0.5765 0.1104 Bcc 0.0216 2.904 1.036 0.969 -0.5528 0.8121 -0.1869 Baa -0.0037 -1.992 -0.711 -0.665 -0.3675 -0.0492 0.9287 3 H(1) Bbb -0.0027 -1.459 -0.520 -0.487 0.9240 -0.1331 0.3586 Bcc 0.0065 3.451 1.231 1.151 0.1059 0.9899 0.0943 Baa -0.0090 -4.805 -1.714 -1.603 0.1793 0.0846 0.9802 4 H(1) Bbb -0.0058 -3.095 -1.105 -1.033 0.9526 0.2340 -0.1944 Bcc 0.0148 7.900 2.819 2.635 -0.2458 0.9685 -0.0386 Baa -0.0078 -1.047 -0.374 -0.349 0.1673 -0.3598 0.9179 5 C(13) Bbb -0.0074 -0.999 -0.356 -0.333 0.9043 -0.3150 -0.2883 Bcc 0.0152 2.046 0.730 0.682 0.3929 0.8782 0.2727 Baa -0.0054 -0.721 -0.257 -0.240 -0.6451 0.7638 -0.0209 6 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 -0.0380 -0.0047 0.9993 Bcc 0.0094 1.258 0.449 0.420 0.7632 0.6454 0.0321 Baa -0.0026 -1.370 -0.489 -0.457 0.6691 -0.5906 -0.4510 7 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 0.2920 -0.3491 0.8904 Bcc 0.0049 2.590 0.924 0.864 0.6834 0.7275 0.0612 Baa -0.0050 -2.678 -0.956 -0.893 -0.2427 0.7417 0.6253 8 H(1) Bbb -0.0046 -2.458 -0.877 -0.820 0.5682 -0.4138 0.7113 Bcc 0.0096 5.136 1.833 1.713 0.7863 0.5279 -0.3210 Baa -0.0038 -0.515 -0.184 -0.172 -0.1224 -0.2652 0.9564 9 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 -0.3899 0.8990 0.1994 Bcc 0.0066 0.880 0.314 0.294 0.9127 0.3485 0.2134 Baa -0.0049 -2.634 -0.940 -0.879 -0.1471 0.3222 0.9352 10 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.1316 0.9434 -0.3044 Bcc 0.0094 5.007 1.787 1.670 0.9803 -0.0783 0.1812 Baa -0.0023 -1.240 -0.442 -0.414 -0.2257 0.9637 -0.1424 11 H(1) Bbb -0.0021 -1.117 -0.399 -0.373 -0.4722 0.0197 0.8813 Bcc 0.0044 2.357 0.841 0.786 0.8521 0.2661 0.4506 Baa -0.0013 -0.179 -0.064 -0.060 -0.1950 0.8642 0.4637 12 C(13) Bbb -0.0012 -0.164 -0.058 -0.055 0.0943 -0.4541 0.8859 Bcc 0.0026 0.342 0.122 0.114 0.9763 0.2165 0.0070 Baa -0.0008 -0.445 -0.159 -0.148 -0.3679 0.9238 -0.1061 13 H(1) Bbb -0.0008 -0.442 -0.158 -0.147 -0.0768 0.0835 0.9935 Bcc 0.0017 0.887 0.317 0.296 0.9267 0.3737 0.0403 Baa -0.0012 -0.627 -0.224 -0.209 -0.0956 0.9653 0.2432 14 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.2273 -0.2167 0.9494 Bcc 0.0023 1.229 0.439 0.410 0.9691 0.1461 -0.1987 Baa -0.0008 -0.447 -0.160 -0.149 -0.1127 0.7619 0.6378 15 H(1) Bbb -0.0008 -0.439 -0.157 -0.146 -0.0455 -0.6452 0.7626 Bcc 0.0017 0.886 0.316 0.296 0.9926 0.0569 0.1074 Baa -0.0143 -1.921 -0.685 -0.641 -0.6374 0.6838 -0.3551 16 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 0.7633 0.6233 -0.1701 Bcc 0.0195 2.611 0.932 0.871 -0.1051 0.3795 0.9192 Baa -0.0036 -1.916 -0.684 -0.639 0.7094 -0.5994 0.3708 17 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 -0.6375 -0.3212 0.7003 Bcc 0.0063 3.364 1.200 1.122 0.3007 0.7332 0.6099 Baa -0.0056 -2.988 -1.066 -0.997 0.7860 -0.5778 -0.2201 18 H(1) Bbb -0.0055 -2.948 -1.052 -0.983 0.4386 0.7720 -0.4600 Bcc 0.0111 5.936 2.118 1.980 0.4357 0.2650 0.8602 Baa -0.0080 -4.265 -1.522 -1.423 -0.2165 0.7579 -0.6154 19 H(1) Bbb -0.0058 -3.072 -1.096 -1.025 0.9761 0.1815 -0.1199 Bcc 0.0138 7.337 2.618 2.447 -0.0208 0.6266 0.7791 Baa -0.8740 63.245 22.567 21.096 0.9366 0.0015 -0.3505 20 O(17) Bbb -0.7824 56.614 20.201 18.884 0.1464 0.9069 0.3951 Bcc 1.6564 -119.859 -42.769 -39.981 0.3184 -0.4214 0.8491 Baa -1.5206 110.028 39.261 36.701 0.9224 0.3440 -0.1754 21 O(17) Bbb -1.4740 106.661 38.059 35.578 -0.2182 0.8390 0.4984 Bcc 2.9946 -216.689 -77.320 -72.280 0.3186 -0.4215 0.8490 --------------------------------------------------------------------------------- 1\1\GINC-NODE215\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\24-Jan-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.342965 2132,1.3434627954,-1.7676394278\C,-1.5309393976,1.3620100186,-0.694352 9503\H,-1.3305187921,2.3673615588,-0.3246238956\H,-2.5787932258,1.1285 300092,-0.5152139629\C,-0.6384342076,0.3667236762,0.0274258966\C,0.825 6987097,0.5602347715,-0.356851534\H,1.0791970525,1.605109837,-0.159164 6676\H,0.9045840372,0.4252049327,-1.4390855792\C,1.8330214864,-0.34886 69098,0.3395114209\H,1.5209564438,-1.3889824261,0.2314063718\H,1.84648 68591,-0.1355915093,1.4099439939\C,3.2368664115,-0.1726445057,-0.22475 60581\H,3.5763470154,0.8593882437,-0.1181959965\H,3.2656957958,-0.4225 068042,-1.2865143868\H,3.9528602422,-0.8138201064,0.2885518224\C,-0.88 39239017,0.3735453391,1.5260081405\H,-0.5339615707,1.3174893363,1.9442 447329\H,-0.353726801,-0.4403631694,2.0168526245\H,-1.9461150724,0.270 7387573,1.7365327587\O,-0.9512692271,-0.9825735876,-0.4970414176\O,-2. 1624286445,-1.3683712575,-0.2373458859\\Version=EM64L-G09RevD.01\State =2-A\HF=-386.8240762\S2=0.754642\S2-1=0.\S2A=0.750014\RMSD=3.022e-09\R MSF=3.985e-06\Dipole=0.6413448,0.9197969,0.2666981\Quadrupole=-1.33183 59,-0.3543026,1.6861386,-3.1210604,-0.4230693,-0.6704527\PG=C01 [X(C6H 13O2)]\\@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 3 days 7 hours 7 minutes 16.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:21:55 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-r02.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.3429652132,1.3434627954,-1.7676394278 C,0,-1.5309393976,1.3620100186,-0.6943529503 H,0,-1.3305187921,2.3673615588,-0.3246238956 H,0,-2.5787932258,1.1285300092,-0.5152139629 C,0,-0.6384342076,0.3667236762,0.0274258966 C,0,0.8256987097,0.5602347715,-0.356851534 H,0,1.0791970525,1.605109837,-0.1591646676 H,0,0.9045840372,0.4252049327,-1.4390855792 C,0,1.8330214864,-0.3488669098,0.3395114209 H,0,1.5209564438,-1.3889824261,0.2314063718 H,0,1.8464868591,-0.1355915093,1.4099439939 C,0,3.2368664115,-0.1726445057,-0.2247560581 H,0,3.5763470154,0.8593882437,-0.1181959965 H,0,3.2656957958,-0.4225068042,-1.2865143868 H,0,3.9528602422,-0.8138201064,0.2885518224 C,0,-0.8839239017,0.3735453391,1.5260081405 H,0,-0.5339615707,1.3174893363,1.9442447329 H,0,-0.353726801,-0.4403631694,2.0168526245 H,0,-1.9461150724,0.2707387573,1.7365327587 O,0,-0.9512692271,-0.9825735876,-0.4970414176 O,0,-2.1624286445,-1.3683712575,-0.2373458859 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5193 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.526 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5186 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4811 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0932 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5252 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5232 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0916 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0911 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) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.2974 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.549 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.936 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.819 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6097 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.5812 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.295 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.157 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 111.7726 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 107.7288 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 113.7677 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 103.2387 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 108.6267 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.346 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.6247 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.3031 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2764 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.5117 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3075 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.5131 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 109.8424 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 111.7533 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6723 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7012 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2263 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.089 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.9973 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2858 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.6532 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.817 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8362 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.3049 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 111.2817 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.3918 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.5498 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.7278 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.5271 calculate D2E/DX2 analytically ! ! A37 A(5,20,21) 113.4042 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 51.7544 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) -179.9342 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -60.6741 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -68.0134 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 60.2979 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 179.5581 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 172.4701 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -59.2186 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 60.0416 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 54.9185 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -59.1179 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 177.924 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -72.312 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 173.6516 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 50.6935 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 170.1631 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 56.1267 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -66.8314 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -68.6542 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 171.4652 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 50.8944 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 58.256 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -61.6246 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 177.8045 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 172.6177 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 52.7371 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -67.8337 calculate D2E/DX2 analytically ! ! D28 D(2,5,20,21) -64.2715 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 178.0521 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 56.9735 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 52.1661 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -64.6719 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 173.9343 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 174.036 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 57.198 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -64.1958 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -69.9105 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 173.2515 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 51.8577 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 58.9546 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -60.7915 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) 179.1003 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -179.3856 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 60.8683 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) -59.2399 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -62.7949 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 177.459 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) 57.3508 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 -1.342965 1.343463 -1.767639 2 6 0 -1.530939 1.362010 -0.694353 3 1 0 -1.330519 2.367362 -0.324624 4 1 0 -2.578793 1.128530 -0.515214 5 6 0 -0.638434 0.366724 0.027426 6 6 0 0.825699 0.560235 -0.356852 7 1 0 1.079197 1.605110 -0.159165 8 1 0 0.904584 0.425205 -1.439086 9 6 0 1.833021 -0.348867 0.339511 10 1 0 1.520956 -1.388982 0.231406 11 1 0 1.846487 -0.135592 1.409944 12 6 0 3.236866 -0.172645 -0.224756 13 1 0 3.576347 0.859388 -0.118196 14 1 0 3.265696 -0.422507 -1.286514 15 1 0 3.952860 -0.813820 0.288552 16 6 0 -0.883924 0.373545 1.526008 17 1 0 -0.533962 1.317489 1.944245 18 1 0 -0.353727 -0.440363 2.016853 19 1 0 -1.946115 0.270739 1.736533 20 8 0 -0.951269 -0.982574 -0.497041 21 8 0 -2.162429 -1.368371 -0.237346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089781 0.000000 3 H 1.769412 1.089770 0.000000 4 H 1.772579 1.088394 1.768959 0.000000 5 C 2.161630 1.519252 2.146036 2.154020 0.000000 6 C 2.703123 2.512070 2.813542 3.455228 1.526041 7 H 2.919336 2.675507 2.532812 3.706048 2.125717 8 H 2.450025 2.713670 3.163808 3.671801 2.129550 9 C 4.170247 3.913082 4.222198 4.730472 2.591826 10 H 4.434466 4.211776 4.748705 4.868599 2.790534 11 H 4.738907 4.251810 4.400780 4.988721 2.887648 12 C 5.064971 5.030672 5.227104 5.966516 3.920774 13 H 5.211010 5.164200 5.137502 6.173800 4.245975 14 H 4.958819 5.151977 5.462031 6.095791 4.194229 15 H 6.076805 5.981003 6.197580 6.861579 4.747826 16 C 3.464040 2.515093 2.756735 2.758473 1.518572 17 H 3.799111 2.821018 2.623833 3.204057 2.142210 18 H 4.299187 3.461938 3.784171 3.718025 2.165702 19 H 3.713994 2.696748 3.003856 2.491275 2.154133 20 O 2.679233 2.423225 3.375740 2.665694 1.481059 21 O 3.219839 2.839475 3.828236 2.546583 2.324482 6 7 8 9 10 6 C 0.000000 7 H 1.093209 0.000000 8 H 1.093474 1.749532 0.000000 9 C 1.525151 2.152894 2.150486 0.000000 10 H 2.151483 3.051604 2.541994 1.091289 0.000000 11 H 2.155864 2.465943 3.052645 1.091556 1.750974 12 C 2.523547 2.796471 2.696583 1.523231 2.152187 13 H 2.777142 2.606441 3.011907 2.169922 3.066272 14 H 2.789918 3.187934 2.513313 2.168395 2.506446 15 H 3.476163 3.782805 3.716437 2.170828 2.499647 16 C 2.550063 2.865380 3.463121 3.051466 3.250530 17 H 2.777977 2.666334 3.783188 3.309761 3.805456 18 H 2.833145 3.312443 3.778368 2.757483 2.757197 19 H 3.485544 3.811395 4.270234 4.076451 4.128034 20 O 2.357441 3.306518 2.512664 2.975513 2.609158 21 O 3.558470 4.399527 3.750688 4.163625 3.713149 11 12 13 14 15 11 H 0.000000 12 C 2.146339 0.000000 13 H 2.513486 1.091647 0.000000 14 H 3.060615 1.091143 1.762024 0.000000 15 H 2.480791 1.089605 1.762621 1.762429 0.000000 16 C 2.779898 4.510478 4.778438 5.075759 5.131824 17 H 2.839623 4.598283 4.621488 5.282309 5.235969 18 H 2.302643 4.241326 4.657603 4.900283 4.655447 19 H 3.828263 5.559365 5.855264 6.064848 6.170156 20 O 3.490188 4.274413 4.902617 4.326631 4.969519 21 O 4.506075 5.530127 6.157163 5.608917 6.162861 16 17 18 19 20 16 C 0.000000 17 H 1.090149 0.000000 18 H 1.088340 1.768559 0.000000 19 H 1.087722 1.770031 1.766337 0.000000 20 O 2.436457 3.379987 2.640211 2.747611 0.000000 21 O 2.788954 3.824276 3.035459 2.574815 1.297378 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 -1.351862 1.357286 -1.748377 2 6 0 -1.535651 1.366737 -0.674248 3 1 0 -1.332978 2.368711 -0.296661 4 1 0 -2.582990 1.132541 -0.493049 5 6 0 -0.641158 0.364577 0.035459 6 6 0 0.821628 0.560248 -0.352833 7 1 0 1.076742 1.603184 -0.147147 8 1 0 0.896199 0.434481 -1.436488 9 6 0 1.830908 -0.355602 0.331754 10 1 0 1.517579 -1.394504 0.215915 11 1 0 1.848705 -0.151562 1.403922 12 6 0 3.232693 -0.175622 -0.236434 13 1 0 3.573425 0.855190 -0.122316 14 1 0 3.257195 -0.416354 -1.300408 15 1 0 3.950154 -0.821752 0.268545 16 6 0 -0.880820 0.358686 1.534988 17 1 0 -0.528468 1.298720 1.959970 18 1 0 -0.349382 -0.459833 2.016742 19 1 0 -1.942268 0.254898 1.748752 20 8 0 -0.957126 -0.979910 -0.499382 21 8 0 -2.167581 -1.366985 -0.238306 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2530352 1.1758519 1.0970983 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 411.4839556615 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 = 411.4704169071 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824076229 A.U. after 2 cycles NFock= 2 Conv=0.38D-09 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 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 0.14836492D+03 **** Warning!!: The largest beta MO coefficient is 0.14741271D+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= 6.58D+01 1.09D+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= 9.75D+00 4.95D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 7.00D-01 1.53D-01. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 1.66D-02 1.97D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 2.08D-04 1.78D-03. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 2.03D-06 1.47D-04. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 1.84D-08 1.14D-05. 33 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 1.66D-10 7.96D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.57D-12 7.55D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.91D-14 6.91D-09. 1 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.34D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 481 with 66 vectors. Isotropic polarizability for W= 0.000000 84.53 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 -- -19.36349 -19.31403 -10.36064 -10.29274 -10.28629 Alpha occ. eigenvalues -- -10.28409 -10.28382 -10.27689 -1.29992 -0.99242 Alpha occ. eigenvalues -- -0.89784 -0.86986 -0.80551 -0.78944 -0.70076 Alpha occ. eigenvalues -- -0.66758 -0.60013 -0.59460 -0.58620 -0.55337 Alpha occ. eigenvalues -- -0.53232 -0.52072 -0.49383 -0.48908 -0.47914 Alpha occ. eigenvalues -- -0.47151 -0.46139 -0.44946 -0.42344 -0.41703 Alpha occ. eigenvalues -- -0.41089 -0.35780 -0.35557 Alpha virt. eigenvalues -- 0.02848 0.03419 0.03654 0.04231 0.05214 Alpha virt. eigenvalues -- 0.05380 0.05673 0.05994 0.06866 0.07510 Alpha virt. eigenvalues -- 0.07914 0.08226 0.09342 0.10175 0.10835 Alpha virt. eigenvalues -- 0.11037 0.11630 0.11892 0.12357 0.12764 Alpha virt. eigenvalues -- 0.13442 0.13784 0.13972 0.14414 0.14654 Alpha virt. eigenvalues -- 0.15203 0.15325 0.15802 0.15881 0.17152 Alpha virt. eigenvalues -- 0.17847 0.18394 0.18552 0.19060 0.19773 Alpha virt. eigenvalues -- 0.20116 0.20726 0.21186 0.21681 0.22037 Alpha virt. eigenvalues -- 0.22501 0.23276 0.23549 0.24217 0.24655 Alpha virt. eigenvalues -- 0.25003 0.25444 0.25884 0.26918 0.27471 Alpha virt. eigenvalues -- 0.28007 0.28862 0.29421 0.29762 0.30534 Alpha virt. eigenvalues -- 0.30610 0.30773 0.32217 0.32339 0.32626 Alpha virt. eigenvalues -- 0.33191 0.33431 0.33748 0.34027 0.34610 Alpha virt. eigenvalues -- 0.35315 0.35856 0.35935 0.36850 0.36908 Alpha virt. eigenvalues -- 0.37667 0.37822 0.38123 0.38512 0.38633 Alpha virt. eigenvalues -- 0.38949 0.39710 0.40184 0.40702 0.40867 Alpha virt. eigenvalues -- 0.41251 0.41686 0.42155 0.42992 0.43185 Alpha virt. eigenvalues -- 0.43368 0.43904 0.44525 0.44964 0.45312 Alpha virt. eigenvalues -- 0.46218 0.46469 0.46817 0.47119 0.48022 Alpha virt. eigenvalues -- 0.48124 0.48668 0.48927 0.49483 0.50212 Alpha virt. eigenvalues -- 0.50495 0.51130 0.52052 0.52217 0.53086 Alpha virt. eigenvalues -- 0.53732 0.54257 0.54645 0.55046 0.55435 Alpha virt. eigenvalues -- 0.55976 0.56696 0.57069 0.57739 0.58769 Alpha virt. eigenvalues -- 0.59003 0.59590 0.59998 0.61265 0.61764 Alpha virt. eigenvalues -- 0.62252 0.62913 0.63409 0.64002 0.64644 Alpha virt. eigenvalues -- 0.65462 0.66293 0.67204 0.67963 0.68415 Alpha virt. eigenvalues -- 0.68590 0.70083 0.70450 0.70832 0.72574 Alpha virt. eigenvalues -- 0.73102 0.73849 0.73975 0.74526 0.74704 Alpha virt. eigenvalues -- 0.75741 0.77090 0.77667 0.78158 0.78561 Alpha virt. eigenvalues -- 0.78726 0.79007 0.80424 0.81155 0.81654 Alpha virt. eigenvalues -- 0.81957 0.82378 0.82575 0.83584 0.84386 Alpha virt. eigenvalues -- 0.84673 0.85059 0.85253 0.86840 0.87556 Alpha virt. eigenvalues -- 0.87910 0.88626 0.88782 0.89348 0.89559 Alpha virt. eigenvalues -- 0.89899 0.90843 0.91231 0.92170 0.92813 Alpha virt. eigenvalues -- 0.93651 0.94015 0.94626 0.95033 0.95997 Alpha virt. eigenvalues -- 0.96414 0.97342 0.97643 0.98955 0.99448 Alpha virt. eigenvalues -- 1.00442 1.00693 1.01389 1.01435 1.01818 Alpha virt. eigenvalues -- 1.02264 1.03625 1.04357 1.05070 1.05419 Alpha virt. eigenvalues -- 1.06352 1.07205 1.07871 1.08341 1.09182 Alpha virt. eigenvalues -- 1.09759 1.10519 1.10641 1.11260 1.12146 Alpha virt. eigenvalues -- 1.12853 1.13381 1.14000 1.14590 1.14806 Alpha virt. eigenvalues -- 1.15736 1.16471 1.17071 1.17736 1.18498 Alpha virt. eigenvalues -- 1.19482 1.19806 1.21037 1.21317 1.22907 Alpha virt. eigenvalues -- 1.23319 1.24378 1.25540 1.26227 1.26751 Alpha virt. eigenvalues -- 1.27313 1.28506 1.29438 1.30309 1.30848 Alpha virt. eigenvalues -- 1.32201 1.32731 1.33286 1.33650 1.34579 Alpha virt. eigenvalues -- 1.34908 1.35664 1.36995 1.37591 1.38591 Alpha virt. eigenvalues -- 1.39090 1.40766 1.41483 1.41893 1.42885 Alpha virt. eigenvalues -- 1.43234 1.43604 1.44610 1.45654 1.46386 Alpha virt. eigenvalues -- 1.47151 1.47924 1.48059 1.49877 1.50400 Alpha virt. eigenvalues -- 1.51112 1.51910 1.52113 1.53766 1.53882 Alpha virt. eigenvalues -- 1.54815 1.55865 1.56291 1.56657 1.57616 Alpha virt. eigenvalues -- 1.58575 1.59004 1.60144 1.60454 1.61112 Alpha virt. eigenvalues -- 1.61473 1.62296 1.62580 1.63002 1.63500 Alpha virt. eigenvalues -- 1.64058 1.64669 1.65345 1.65827 1.67008 Alpha virt. eigenvalues -- 1.67575 1.67773 1.68812 1.69249 1.69855 Alpha virt. eigenvalues -- 1.70684 1.71554 1.72937 1.73312 1.73539 Alpha virt. eigenvalues -- 1.74742 1.75862 1.76182 1.76911 1.77945 Alpha virt. eigenvalues -- 1.78807 1.79559 1.80783 1.81034 1.81671 Alpha virt. eigenvalues -- 1.82590 1.83654 1.84891 1.85347 1.87464 Alpha virt. eigenvalues -- 1.87970 1.88420 1.88851 1.89546 1.90315 Alpha virt. eigenvalues -- 1.91593 1.92252 1.92811 1.93320 1.94799 Alpha virt. eigenvalues -- 1.95858 1.96044 1.98696 1.98906 1.99282 Alpha virt. eigenvalues -- 2.00668 2.02407 2.03006 2.03887 2.05150 Alpha virt. eigenvalues -- 2.05605 2.06713 2.08148 2.09081 2.10189 Alpha virt. eigenvalues -- 2.10487 2.11711 2.12472 2.13108 2.14140 Alpha virt. eigenvalues -- 2.14305 2.16942 2.17233 2.18441 2.19258 Alpha virt. eigenvalues -- 2.21008 2.21548 2.21918 2.22391 2.23388 Alpha virt. eigenvalues -- 2.24058 2.25649 2.26637 2.28405 2.28576 Alpha virt. eigenvalues -- 2.30259 2.31369 2.33407 2.33790 2.34070 Alpha virt. eigenvalues -- 2.35112 2.37114 2.37878 2.38447 2.39193 Alpha virt. eigenvalues -- 2.41991 2.42553 2.43777 2.46527 2.47883 Alpha virt. eigenvalues -- 2.49621 2.52674 2.53222 2.54420 2.55741 Alpha virt. eigenvalues -- 2.58249 2.60776 2.61629 2.62468 2.63876 Alpha virt. eigenvalues -- 2.70237 2.70812 2.72906 2.74504 2.74862 Alpha virt. eigenvalues -- 2.77017 2.79606 2.83161 2.87417 2.95406 Alpha virt. eigenvalues -- 2.96355 2.99318 3.02525 3.04445 3.07021 Alpha virt. eigenvalues -- 3.09528 3.09915 3.13429 3.19065 3.20682 Alpha virt. eigenvalues -- 3.23433 3.24019 3.24936 3.26076 3.28521 Alpha virt. eigenvalues -- 3.28829 3.30156 3.31333 3.33401 3.34047 Alpha virt. eigenvalues -- 3.34603 3.37151 3.38073 3.39612 3.41912 Alpha virt. eigenvalues -- 3.42666 3.44397 3.44877 3.45327 3.46957 Alpha virt. eigenvalues -- 3.48350 3.49038 3.50162 3.51696 3.52569 Alpha virt. eigenvalues -- 3.52956 3.53870 3.54784 3.56202 3.57461 Alpha virt. eigenvalues -- 3.58138 3.58399 3.59596 3.60119 3.60225 Alpha virt. eigenvalues -- 3.63143 3.64085 3.65518 3.67299 3.67941 Alpha virt. eigenvalues -- 3.68659 3.69715 3.70684 3.72316 3.73028 Alpha virt. eigenvalues -- 3.73232 3.74479 3.74776 3.76039 3.77138 Alpha virt. eigenvalues -- 3.78210 3.79066 3.79459 3.81142 3.82777 Alpha virt. eigenvalues -- 3.83128 3.84998 3.85972 3.87532 3.88719 Alpha virt. eigenvalues -- 3.91239 3.91613 3.92908 3.93757 3.95210 Alpha virt. eigenvalues -- 3.95515 3.97622 3.99038 3.99539 4.00689 Alpha virt. eigenvalues -- 4.02362 4.02825 4.04500 4.04940 4.05414 Alpha virt. eigenvalues -- 4.07415 4.08279 4.10063 4.11274 4.11454 Alpha virt. eigenvalues -- 4.13383 4.14250 4.15017 4.17435 4.17650 Alpha virt. eigenvalues -- 4.18995 4.21106 4.23945 4.24842 4.26610 Alpha virt. eigenvalues -- 4.28021 4.29595 4.30214 4.32660 4.33655 Alpha virt. eigenvalues -- 4.37172 4.37518 4.40044 4.41274 4.43802 Alpha virt. eigenvalues -- 4.44221 4.45645 4.46522 4.49211 4.49856 Alpha virt. eigenvalues -- 4.50230 4.52432 4.54203 4.55972 4.56669 Alpha virt. eigenvalues -- 4.57867 4.59111 4.59229 4.61186 4.61610 Alpha virt. eigenvalues -- 4.62457 4.63815 4.65424 4.66299 4.68856 Alpha virt. eigenvalues -- 4.69941 4.71628 4.73766 4.75908 4.76194 Alpha virt. eigenvalues -- 4.77453 4.78038 4.78953 4.81836 4.82537 Alpha virt. eigenvalues -- 4.84561 4.87136 4.88716 4.89874 4.90464 Alpha virt. eigenvalues -- 4.91228 4.93007 4.94958 4.95552 4.99086 Alpha virt. eigenvalues -- 5.00950 5.02727 5.04293 5.05592 5.06759 Alpha virt. eigenvalues -- 5.08515 5.09770 5.10230 5.12704 5.13714 Alpha virt. eigenvalues -- 5.15150 5.16098 5.18031 5.19853 5.20377 Alpha virt. eigenvalues -- 5.21661 5.23524 5.23795 5.25790 5.26658 Alpha virt. eigenvalues -- 5.27639 5.29690 5.31855 5.33151 5.33910 Alpha virt. eigenvalues -- 5.36510 5.38570 5.39716 5.41889 5.44195 Alpha virt. eigenvalues -- 5.45654 5.47203 5.50141 5.50904 5.52887 Alpha virt. eigenvalues -- 5.54177 5.56705 5.58355 5.60030 5.64010 Alpha virt. eigenvalues -- 5.65086 5.67283 5.73047 5.74726 5.76985 Alpha virt. eigenvalues -- 5.80716 5.83024 5.84493 5.88169 5.90168 Alpha virt. eigenvalues -- 5.91108 5.92334 5.93765 5.97491 5.98125 Alpha virt. eigenvalues -- 6.00839 6.01226 6.04973 6.05137 6.07246 Alpha virt. eigenvalues -- 6.10548 6.10686 6.13116 6.26059 6.28028 Alpha virt. eigenvalues -- 6.29063 6.31513 6.33876 6.42668 6.47918 Alpha virt. eigenvalues -- 6.49779 6.52313 6.56942 6.59925 6.61077 Alpha virt. eigenvalues -- 6.63966 6.65382 6.66397 6.67292 6.72379 Alpha virt. eigenvalues -- 6.76775 6.79367 6.83627 6.85045 6.95761 Alpha virt. eigenvalues -- 7.01818 7.07937 7.20746 7.23396 7.29410 Alpha virt. eigenvalues -- 7.36359 7.43754 7.51712 7.83967 8.02323 Alpha virt. eigenvalues -- 8.41474 13.70421 15.81343 17.31005 17.73531 Alpha virt. eigenvalues -- 17.79546 17.89143 18.33950 19.65432 Beta occ. eigenvalues -- -19.35439 -19.29735 -10.36098 -10.29274 -10.28628 Beta occ. eigenvalues -- -10.28387 -10.28365 -10.27688 -1.27121 -0.97262 Beta occ. eigenvalues -- -0.88726 -0.85834 -0.80430 -0.78848 -0.69934 Beta occ. eigenvalues -- -0.65783 -0.59401 -0.57990 -0.55384 -0.54811 Beta occ. eigenvalues -- -0.52580 -0.50611 -0.49053 -0.48498 -0.47024 Beta occ. eigenvalues -- -0.46455 -0.46093 -0.43968 -0.41960 -0.41569 Beta occ. eigenvalues -- -0.40779 -0.33877 Beta virt. eigenvalues -- -0.02330 0.02852 0.03435 0.03672 0.04252 Beta virt. eigenvalues -- 0.05244 0.05384 0.05685 0.06043 0.06898 Beta virt. eigenvalues -- 0.07525 0.07920 0.08238 0.09375 0.10232 Beta virt. eigenvalues -- 0.10848 0.11072 0.11708 0.11911 0.12377 Beta virt. eigenvalues -- 0.12821 0.13502 0.13844 0.14041 0.14479 Beta virt. eigenvalues -- 0.14711 0.15228 0.15372 0.15818 0.15900 Beta virt. eigenvalues -- 0.17213 0.17884 0.18400 0.18574 0.19425 Beta virt. eigenvalues -- 0.19859 0.20228 0.20748 0.21225 0.21747 Beta virt. eigenvalues -- 0.22101 0.22872 0.23408 0.23644 0.24266 Beta virt. eigenvalues -- 0.24670 0.25245 0.25510 0.25982 0.27200 Beta virt. eigenvalues -- 0.27634 0.28165 0.28970 0.29510 0.29901 Beta virt. eigenvalues -- 0.30676 0.30821 0.30989 0.32270 0.32381 Beta virt. eigenvalues -- 0.32737 0.33220 0.33463 0.33766 0.34059 Beta virt. eigenvalues -- 0.34668 0.35343 0.35868 0.35973 0.36882 Beta virt. eigenvalues -- 0.36918 0.37684 0.37881 0.38160 0.38520 Beta virt. eigenvalues -- 0.38674 0.39009 0.39736 0.40213 0.40708 Beta virt. eigenvalues -- 0.40915 0.41276 0.41703 0.42214 0.43009 Beta virt. eigenvalues -- 0.43262 0.43401 0.43934 0.44574 0.45003 Beta virt. eigenvalues -- 0.45341 0.46247 0.46475 0.46880 0.47142 Beta virt. eigenvalues -- 0.48036 0.48138 0.48696 0.48950 0.49500 Beta virt. eigenvalues -- 0.50226 0.50556 0.51162 0.52084 0.52268 Beta virt. eigenvalues -- 0.53101 0.53759 0.54288 0.54688 0.55076 Beta virt. eigenvalues -- 0.55457 0.55991 0.56746 0.57098 0.57798 Beta virt. eigenvalues -- 0.58797 0.59027 0.59629 0.60039 0.61331 Beta virt. eigenvalues -- 0.61787 0.62273 0.62972 0.63429 0.64054 Beta virt. eigenvalues -- 0.64697 0.65496 0.66331 0.67337 0.67983 Beta virt. eigenvalues -- 0.68428 0.68628 0.70247 0.70506 0.70984 Beta virt. eigenvalues -- 0.72626 0.73194 0.73941 0.74060 0.74581 Beta virt. eigenvalues -- 0.74780 0.75834 0.77155 0.77679 0.78225 Beta virt. eigenvalues -- 0.78594 0.78816 0.79075 0.80526 0.81452 Beta virt. eigenvalues -- 0.81693 0.82004 0.82410 0.82794 0.83687 Beta virt. eigenvalues -- 0.84412 0.84694 0.85137 0.85389 0.86893 Beta virt. eigenvalues -- 0.87650 0.87942 0.88669 0.88851 0.89413 Beta virt. eigenvalues -- 0.89625 0.89970 0.90888 0.91355 0.92257 Beta virt. eigenvalues -- 0.92921 0.93779 0.94077 0.94671 0.95069 Beta virt. eigenvalues -- 0.96075 0.96442 0.97363 0.97784 0.99045 Beta virt. eigenvalues -- 0.99561 1.00476 1.00781 1.01415 1.01502 Beta virt. eigenvalues -- 1.01876 1.02326 1.03695 1.04527 1.05246 Beta virt. eigenvalues -- 1.05520 1.06426 1.07319 1.07939 1.08376 Beta virt. eigenvalues -- 1.09303 1.09775 1.10546 1.10658 1.11305 Beta virt. eigenvalues -- 1.12185 1.12860 1.13426 1.14079 1.14613 Beta virt. eigenvalues -- 1.14879 1.15790 1.16537 1.17097 1.17772 Beta virt. eigenvalues -- 1.18563 1.19504 1.19839 1.21042 1.21352 Beta virt. eigenvalues -- 1.22930 1.23351 1.24405 1.25572 1.26261 Beta virt. eigenvalues -- 1.26791 1.27420 1.28536 1.29483 1.30339 Beta virt. eigenvalues -- 1.30892 1.32248 1.32778 1.33320 1.33741 Beta virt. eigenvalues -- 1.34638 1.34918 1.35673 1.37064 1.37607 Beta virt. eigenvalues -- 1.38701 1.39147 1.40792 1.41913 1.42045 Beta virt. eigenvalues -- 1.42995 1.43273 1.43803 1.44668 1.45764 Beta virt. eigenvalues -- 1.46423 1.47305 1.48051 1.48301 1.49932 Beta virt. eigenvalues -- 1.50658 1.51296 1.51935 1.52139 1.53798 Beta virt. eigenvalues -- 1.53952 1.54852 1.55984 1.56323 1.56725 Beta virt. eigenvalues -- 1.57637 1.58611 1.59027 1.60209 1.60492 Beta virt. eigenvalues -- 1.61171 1.61560 1.62339 1.62607 1.63044 Beta virt. eigenvalues -- 1.63551 1.64111 1.64693 1.65424 1.65865 Beta virt. eigenvalues -- 1.67046 1.67689 1.67817 1.68964 1.69300 Beta virt. eigenvalues -- 1.69897 1.70795 1.71854 1.72992 1.73346 Beta virt. eigenvalues -- 1.73587 1.74887 1.75979 1.76225 1.76989 Beta virt. eigenvalues -- 1.78029 1.78882 1.79587 1.80840 1.81155 Beta virt. eigenvalues -- 1.81812 1.82639 1.83770 1.84967 1.85421 Beta virt. eigenvalues -- 1.87497 1.88081 1.88524 1.88964 1.89660 Beta virt. eigenvalues -- 1.90447 1.91664 1.92308 1.92931 1.93411 Beta virt. eigenvalues -- 1.94937 1.96118 1.96165 1.98820 1.99038 Beta virt. eigenvalues -- 1.99339 2.00964 2.02610 2.03054 2.04103 Beta virt. eigenvalues -- 2.05323 2.05725 2.06870 2.08272 2.09189 Beta virt. eigenvalues -- 2.10260 2.10782 2.12378 2.12558 2.13279 Beta virt. eigenvalues -- 2.14388 2.14515 2.17222 2.17391 2.18618 Beta virt. eigenvalues -- 2.19899 2.21314 2.22254 2.22446 2.22740 Beta virt. eigenvalues -- 2.23783 2.24113 2.25861 2.26676 2.28896 Beta virt. eigenvalues -- 2.28947 2.30736 2.31599 2.33892 2.33916 Beta virt. eigenvalues -- 2.34654 2.35332 2.37504 2.38055 2.38609 Beta virt. eigenvalues -- 2.39314 2.42160 2.42899 2.44072 2.46731 Beta virt. eigenvalues -- 2.48082 2.49982 2.52941 2.53453 2.54791 Beta virt. eigenvalues -- 2.55913 2.58623 2.61141 2.61932 2.62938 Beta virt. eigenvalues -- 2.64409 2.70703 2.71120 2.73113 2.74894 Beta virt. eigenvalues -- 2.75187 2.77308 2.79988 2.83345 2.87672 Beta virt. eigenvalues -- 2.95698 2.96942 2.99595 3.02923 3.04920 Beta virt. eigenvalues -- 3.07178 3.09787 3.10139 3.13551 3.19212 Beta virt. eigenvalues -- 3.20786 3.23592 3.24309 3.25177 3.26416 Beta virt. eigenvalues -- 3.28614 3.29450 3.30327 3.31464 3.33558 Beta virt. eigenvalues -- 3.34119 3.34785 3.37366 3.38259 3.39683 Beta virt. eigenvalues -- 3.42063 3.42823 3.44485 3.45057 3.45425 Beta virt. eigenvalues -- 3.47080 3.48457 3.49131 3.50236 3.51773 Beta virt. eigenvalues -- 3.52624 3.53073 3.53920 3.54835 3.56381 Beta virt. eigenvalues -- 3.57555 3.58201 3.58486 3.59652 3.60175 Beta virt. eigenvalues -- 3.60309 3.63216 3.64153 3.65571 3.67360 Beta virt. eigenvalues -- 3.67962 3.68711 3.69790 3.70733 3.72387 Beta virt. eigenvalues -- 3.73112 3.73324 3.74524 3.74863 3.76099 Beta virt. eigenvalues -- 3.77181 3.78257 3.79142 3.79548 3.81201 Beta virt. eigenvalues -- 3.82847 3.83158 3.85026 3.86059 3.87612 Beta virt. eigenvalues -- 3.88860 3.91322 3.91673 3.92987 3.93804 Beta virt. eigenvalues -- 3.95272 3.95538 3.97697 3.99102 3.99735 Beta virt. eigenvalues -- 4.00732 4.02411 4.02897 4.04557 4.04981 Beta virt. eigenvalues -- 4.05456 4.07485 4.08347 4.10140 4.11320 Beta virt. eigenvalues -- 4.11516 4.13422 4.14272 4.15084 4.17512 Beta virt. eigenvalues -- 4.17911 4.19056 4.21325 4.23986 4.24934 Beta virt. eigenvalues -- 4.26685 4.28103 4.29668 4.30308 4.32738 Beta virt. eigenvalues -- 4.33724 4.37422 4.37762 4.40346 4.41369 Beta virt. eigenvalues -- 4.44139 4.44297 4.45679 4.46794 4.49520 Beta virt. eigenvalues -- 4.50005 4.50401 4.52663 4.54290 4.56034 Beta virt. eigenvalues -- 4.57261 4.57931 4.59172 4.59305 4.61213 Beta virt. eigenvalues -- 4.61693 4.62587 4.63900 4.65468 4.66434 Beta virt. eigenvalues -- 4.69240 4.70534 4.72004 4.74115 4.76066 Beta virt. eigenvalues -- 4.77128 4.77950 4.78961 4.79166 4.81975 Beta virt. eigenvalues -- 4.82605 4.84706 4.87446 4.88850 4.90004 Beta virt. eigenvalues -- 4.90585 4.91385 4.93254 4.95263 4.95996 Beta virt. eigenvalues -- 4.99178 5.00972 5.02863 5.04443 5.05641 Beta virt. eigenvalues -- 5.06946 5.08555 5.09784 5.10282 5.12798 Beta virt. eigenvalues -- 5.13774 5.15199 5.16144 5.18137 5.19895 Beta virt. eigenvalues -- 5.20405 5.21729 5.23662 5.23883 5.25841 Beta virt. eigenvalues -- 5.26726 5.27816 5.29739 5.32015 5.33200 Beta virt. eigenvalues -- 5.33965 5.36525 5.38627 5.39745 5.41971 Beta virt. eigenvalues -- 5.44254 5.45696 5.47250 5.50160 5.50957 Beta virt. eigenvalues -- 5.52973 5.54255 5.56741 5.58422 5.60103 Beta virt. eigenvalues -- 5.64048 5.65130 5.67321 5.73078 5.74754 Beta virt. eigenvalues -- 5.77392 5.81307 5.83078 5.84873 5.88285 Beta virt. eigenvalues -- 5.90200 5.91276 5.92421 5.93842 5.97818 Beta virt. eigenvalues -- 5.98467 6.01119 6.01312 6.05128 6.05815 Beta virt. eigenvalues -- 6.07953 6.10723 6.12349 6.13757 6.28201 Beta virt. eigenvalues -- 6.29909 6.30745 6.33989 6.35599 6.44070 Beta virt. eigenvalues -- 6.48425 6.50314 6.54380 6.57336 6.60147 Beta virt. eigenvalues -- 6.62163 6.64791 6.66213 6.68175 6.68986 Beta virt. eigenvalues -- 6.73683 6.77239 6.80324 6.88888 6.89961 Beta virt. eigenvalues -- 6.97352 7.06405 7.10352 7.22612 7.27101 Beta virt. eigenvalues -- 7.30532 7.39289 7.45237 7.54875 7.85090 Beta virt. eigenvalues -- 8.03601 8.42505 13.73210 15.82721 17.31009 Beta virt. eigenvalues -- 17.73553 17.79542 17.89179 18.33961 19.65464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.420295 0.545833 -0.000486 -0.006854 -0.138144 -0.031152 2 C 0.545833 7.289212 0.414128 0.478881 -0.693712 -0.145934 3 H -0.000486 0.414128 0.383270 -0.004027 0.036087 -0.021762 4 H -0.006854 0.478881 -0.004027 0.391668 -0.080834 0.004243 5 C -0.138144 -0.693712 0.036087 -0.080834 7.221193 -0.763014 6 C -0.031152 -0.145934 -0.021762 0.004243 -0.763014 6.508041 7 H -0.008555 -0.041113 -0.016310 0.002229 -0.080030 0.392919 8 H -0.045998 -0.209903 -0.006331 -0.012845 -0.189524 0.499773 9 C 0.004879 0.006913 0.001756 0.004360 0.113332 -0.001376 10 H 0.001237 0.007143 0.000454 0.000492 0.030682 -0.002212 11 H -0.000157 -0.004683 0.000671 0.000207 0.072773 -0.042821 12 C 0.000765 0.001611 0.001053 0.000293 -0.043206 0.026183 13 H 0.000387 0.002703 0.000338 0.000046 -0.001258 -0.011685 14 H 0.000148 0.001200 0.000171 0.000056 0.002624 -0.005388 15 H -0.000040 0.000097 0.000001 0.000016 -0.000510 -0.001216 16 C -0.000632 -0.175223 -0.020419 -0.062888 -0.722187 0.018304 17 H -0.003442 -0.030602 -0.004391 0.000404 0.037216 0.015388 18 H 0.001747 0.011471 0.002153 -0.006389 -0.124033 -0.055118 19 H -0.002267 -0.070759 -0.007159 -0.011479 -0.125503 0.029402 20 O 0.034207 0.105626 -0.005594 -0.000341 -0.420513 0.082288 21 O 0.011272 0.072754 -0.000537 0.007640 -0.273622 0.010115 7 8 9 10 11 12 1 H -0.008555 -0.045998 0.004879 0.001237 -0.000157 0.000765 2 C -0.041113 -0.209903 0.006913 0.007143 -0.004683 0.001611 3 H -0.016310 -0.006331 0.001756 0.000454 0.000671 0.001053 4 H 0.002229 -0.012845 0.004360 0.000492 0.000207 0.000293 5 C -0.080030 -0.189524 0.113332 0.030682 0.072773 -0.043206 6 C 0.392919 0.499773 -0.001376 -0.002212 -0.042821 0.026183 7 H 0.489705 -0.003255 -0.037248 0.009369 -0.022726 -0.010873 8 H -0.003255 0.697348 -0.089549 -0.032413 0.001660 -0.027771 9 C -0.037248 -0.089549 5.758097 0.414185 0.416198 -0.112777 10 H 0.009369 -0.032413 0.414185 0.376485 -0.010578 -0.034594 11 H -0.022726 0.001660 0.416198 -0.010578 0.433215 -0.030503 12 C -0.010873 -0.027771 -0.112777 -0.034594 -0.030503 6.123054 13 H -0.004807 -0.012333 0.011217 -0.001848 -0.000752 0.398742 14 H -0.002963 -0.009233 0.004662 -0.002279 0.000769 0.390788 15 H -0.002286 0.004608 -0.039735 -0.003416 -0.003541 0.438923 16 C 0.014884 0.080829 -0.047379 -0.022187 -0.033238 -0.010283 17 H -0.005833 0.010929 -0.002829 -0.003064 0.002620 0.000975 18 H -0.004652 0.004581 0.001838 -0.002953 -0.007892 -0.007190 19 H 0.005759 0.007125 -0.000674 -0.001181 0.000269 -0.000014 20 O 0.000291 0.007769 -0.024788 -0.034002 -0.003716 0.004185 21 O -0.004643 -0.003720 -0.001638 0.004221 0.000198 -0.000088 13 14 15 16 17 18 1 H 0.000387 0.000148 -0.000040 -0.000632 -0.003442 0.001747 2 C 0.002703 0.001200 0.000097 -0.175223 -0.030602 0.011471 3 H 0.000338 0.000171 0.000001 -0.020419 -0.004391 0.002153 4 H 0.000046 0.000056 0.000016 -0.062888 0.000404 -0.006389 5 C -0.001258 0.002624 -0.000510 -0.722187 0.037216 -0.124033 6 C -0.011685 -0.005388 -0.001216 0.018304 0.015388 -0.055118 7 H -0.004807 -0.002963 -0.002286 0.014884 -0.005833 -0.004652 8 H -0.012333 -0.009233 0.004608 0.080829 0.010929 0.004581 9 C 0.011217 0.004662 -0.039735 -0.047379 -0.002829 0.001838 10 H -0.001848 -0.002279 -0.003416 -0.022187 -0.003064 -0.002953 11 H -0.000752 0.000769 -0.003541 -0.033238 0.002620 -0.007892 12 C 0.398742 0.390788 0.438923 -0.010283 0.000975 -0.007190 13 H 0.351615 0.014672 -0.004173 0.000305 -0.000013 -0.000270 14 H 0.014672 0.343425 -0.004513 0.000100 -0.000103 -0.000073 15 H -0.004173 -0.004513 0.355386 0.000771 0.000071 0.000051 16 C 0.000305 0.000100 0.000771 6.881589 0.336221 0.474699 17 H -0.000013 -0.000103 0.000071 0.336221 0.369246 -0.024717 18 H -0.000270 -0.000073 0.000051 0.474699 -0.024717 0.435227 19 H -0.000174 -0.000030 0.000042 0.526034 0.008332 -0.011944 20 O 0.000390 0.000519 0.000015 0.097236 -0.005103 0.038589 21 O -0.000086 0.000019 0.000051 0.039646 0.003071 0.003698 19 20 21 1 H -0.002267 0.034207 0.011272 2 C -0.070759 0.105626 0.072754 3 H -0.007159 -0.005594 -0.000537 4 H -0.011479 -0.000341 0.007640 5 C -0.125503 -0.420513 -0.273622 6 C 0.029402 0.082288 0.010115 7 H 0.005759 0.000291 -0.004643 8 H 0.007125 0.007769 -0.003720 9 C -0.000674 -0.024788 -0.001638 10 H -0.001181 -0.034002 0.004221 11 H 0.000269 -0.003716 0.000198 12 C -0.000014 0.004185 -0.000088 13 H -0.000174 0.000390 -0.000086 14 H -0.000030 0.000519 0.000019 15 H 0.000042 0.000015 0.000051 16 C 0.526034 0.097236 0.039646 17 H 0.008332 -0.005103 0.003071 18 H -0.011944 0.038589 0.003698 19 H 0.398478 0.003672 0.016542 20 O 0.003672 8.699174 -0.297591 21 O 0.016542 -0.297591 8.877089 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000078 -0.024306 0.000626 -0.002564 0.016799 0.004111 2 C -0.024306 -0.011144 0.020875 -0.002057 0.105358 -0.084929 3 H 0.000626 0.020875 -0.002534 0.003735 -0.010921 -0.003934 4 H -0.002564 -0.002057 0.003735 -0.003596 0.006902 -0.008474 5 C 0.016799 0.105358 -0.010921 0.006902 -0.042735 -0.084327 6 C 0.004111 -0.084929 -0.003934 -0.008474 -0.084327 0.146438 7 H 0.001600 -0.005912 -0.001085 -0.000992 -0.005941 -0.000120 8 H 0.002960 0.002296 -0.002913 0.000241 -0.066574 0.039700 9 C -0.000412 0.006427 0.000894 0.000637 -0.002318 -0.024447 10 H -0.000183 -0.002403 -0.000074 -0.000041 -0.003523 -0.001033 11 H -0.000021 0.000838 0.000248 -0.000084 -0.001969 -0.001253 12 C -0.000062 -0.000444 0.000082 -0.000037 0.004303 0.003691 13 H -0.000021 -0.000269 0.000044 -0.000028 0.001425 -0.001362 14 H 0.000067 0.000248 0.000073 -0.000028 0.002412 -0.001131 15 H -0.000041 -0.000083 -0.000045 0.000031 -0.000752 0.002462 16 C 0.003311 0.041023 -0.004161 0.006962 0.035133 0.004244 17 H -0.000168 -0.011056 -0.000172 -0.001216 -0.008306 0.007170 18 H 0.000176 0.015509 0.000594 0.001368 0.006877 -0.012774 19 H 0.000514 -0.005817 -0.001302 -0.000455 0.001303 0.007165 20 O 0.000571 -0.059121 0.000008 -0.007957 0.053996 0.020441 21 O -0.003566 0.013647 0.001525 0.004680 -0.019939 0.001962 7 8 9 10 11 12 1 H 0.001600 0.002960 -0.000412 -0.000183 -0.000021 -0.000062 2 C -0.005912 0.002296 0.006427 -0.002403 0.000838 -0.000444 3 H -0.001085 -0.002913 0.000894 -0.000074 0.000248 0.000082 4 H -0.000992 0.000241 0.000637 -0.000041 -0.000084 -0.000037 5 C -0.005941 -0.066574 -0.002318 -0.003523 -0.001969 0.004303 6 C -0.000120 0.039700 -0.024447 -0.001033 -0.001253 0.003691 7 H 0.009035 0.002177 -0.003552 -0.001187 -0.001820 0.002445 8 H 0.002177 0.029874 0.009213 0.006310 -0.001990 -0.009516 9 C -0.003552 0.009213 0.026158 0.000585 -0.000657 -0.013567 10 H -0.001187 0.006310 0.000585 0.004247 -0.003019 -0.002749 11 H -0.001820 -0.001990 -0.000657 -0.003019 0.004407 0.003524 12 C 0.002445 -0.009516 -0.013567 -0.002749 0.003524 0.010107 13 H 0.000662 -0.002118 -0.002511 -0.000901 0.000793 0.002340 14 H 0.000400 -0.004596 -0.003950 -0.001610 0.001181 0.003612 15 H -0.000258 0.001897 0.002601 0.002244 -0.001498 -0.004975 16 C 0.001395 -0.009020 0.000393 0.002810 -0.000176 0.001179 17 H 0.000819 0.001989 -0.002210 0.000171 0.000090 -0.000355 18 H -0.000097 -0.004223 0.005210 -0.000291 0.000897 0.000175 19 H 0.000567 0.000591 -0.001629 0.000107 -0.000257 0.000157 20 O 0.003824 0.005607 0.005474 0.001004 0.001127 -0.000316 21 O -0.001203 0.000089 -0.002889 0.000628 -0.000247 0.000072 13 14 15 16 17 18 1 H -0.000021 0.000067 -0.000041 0.003311 -0.000168 0.000176 2 C -0.000269 0.000248 -0.000083 0.041023 -0.011056 0.015509 3 H 0.000044 0.000073 -0.000045 -0.004161 -0.000172 0.000594 4 H -0.000028 -0.000028 0.000031 0.006962 -0.001216 0.001368 5 C 0.001425 0.002412 -0.000752 0.035133 -0.008306 0.006877 6 C -0.001362 -0.001131 0.002462 0.004244 0.007170 -0.012774 7 H 0.000662 0.000400 -0.000258 0.001395 0.000819 -0.000097 8 H -0.002118 -0.004596 0.001897 -0.009020 0.001989 -0.004223 9 C -0.002511 -0.003950 0.002601 0.000393 -0.002210 0.005210 10 H -0.000901 -0.001610 0.002244 0.002810 0.000171 -0.000291 11 H 0.000793 0.001181 -0.001498 -0.000176 0.000090 0.000897 12 C 0.002340 0.003612 -0.004975 0.001179 -0.000355 0.000175 13 H 0.001406 0.002039 -0.002019 0.000440 -0.000083 0.000181 14 H 0.002039 0.004415 -0.003472 0.000110 -0.000075 0.000124 15 H -0.002019 -0.003472 0.004609 -0.000274 0.000058 -0.000226 16 C 0.000440 0.000110 -0.000274 -0.051537 0.012810 -0.015737 17 H -0.000083 -0.000075 0.000058 0.012810 -0.003209 -0.002620 18 H 0.000181 0.000124 -0.000226 -0.015737 -0.002620 0.015800 19 H 0.000028 0.000027 -0.000036 -0.004769 0.005934 -0.009809 20 O 0.000050 0.000065 -0.000228 -0.026177 -0.001154 0.010013 21 O -0.000026 -0.000045 0.000060 0.003310 0.002246 -0.011164 19 20 21 1 H 0.000514 0.000571 -0.003566 2 C -0.005817 -0.059121 0.013647 3 H -0.001302 0.000008 0.001525 4 H -0.000455 -0.007957 0.004680 5 C 0.001303 0.053996 -0.019939 6 C 0.007165 0.020441 0.001962 7 H 0.000567 0.003824 -0.001203 8 H 0.000591 0.005607 0.000089 9 C -0.001629 0.005474 -0.002889 10 H 0.000107 0.001004 0.000628 11 H -0.000257 0.001127 -0.000247 12 C 0.000157 -0.000316 0.000072 13 H 0.000028 0.000050 -0.000026 14 H 0.000027 0.000065 -0.000045 15 H -0.000036 -0.000228 0.000060 16 C -0.004769 -0.026177 0.003310 17 H 0.005934 -0.001154 0.002246 18 H -0.009809 0.010013 -0.011164 19 H 0.005085 -0.006254 0.006725 20 O -0.006254 0.464768 -0.173842 21 O 0.006725 -0.173842 0.885692 Mulliken charges and spin densities: 1 2 1 H 0.216958 -0.000533 2 C -1.565642 -0.001320 3 H 0.246933 0.001564 4 H 0.295121 -0.002976 5 C 2.142183 -0.012799 6 C -0.504979 0.013600 7 H 0.330140 0.000757 8 H 0.328254 0.001991 9 C -0.379444 -0.000551 10 H 0.306458 0.001093 11 H 0.232027 0.000114 12 C -1.109270 -0.000332 13 H 0.256985 0.000070 14 H 0.265430 -0.000134 15 H 0.259398 0.000054 16 C -1.376183 0.001267 17 H 0.295626 0.000665 18 H 0.271179 -0.000018 19 H 0.235530 -0.002125 20 O -0.282313 0.291899 21 O -0.464389 0.707715 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.806630 -0.003266 5 C 2.142183 -0.012799 6 C 0.153415 0.016348 9 C 0.159041 0.000656 12 C -0.327459 -0.000342 16 C -0.573848 -0.000211 20 O -0.282313 0.291899 21 O -0.464389 0.707715 APT charges: 1 1 H -0.000848 2 C -0.035642 3 H 0.011625 4 H 0.011148 5 C 0.451714 6 C 0.038357 7 H -0.022207 8 H -0.022067 9 C 0.081500 10 H -0.018313 11 H -0.035199 12 C 0.076283 13 H -0.023810 14 H -0.020038 15 H -0.028413 16 C -0.044718 17 H 0.013655 18 H 0.006820 19 H 0.015588 20 O -0.326716 21 O -0.128721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013717 5 C 0.451714 6 C -0.005917 9 C 0.027989 12 C 0.004023 16 C -0.008654 20 O -0.326716 21 O -0.128721 Electronic spatial extent (au): = 1225.9794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6347 Y= 2.3307 Z= 0.6916 Tot= 2.9296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9979 YY= -52.6497 ZZ= -49.9385 XY= -4.1954 XZ= -0.5901 YZ= -0.9085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8026 YY= -0.4543 ZZ= 2.2568 XY= -4.1954 XZ= -0.5901 YZ= -0.9085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4694 YYY= -2.2915 ZZZ= -3.6825 XYY= 2.1903 XXY= 3.9089 XXZ= 1.5791 XZZ= -4.2451 YZZ= -2.5723 YYZ= 2.1007 XYZ= 1.8065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1093.3165 YYYY= -302.1302 ZZZZ= -246.1503 XXXY= -6.7507 XXXZ= 6.1925 YYYX= 5.8414 YYYZ= 3.3630 ZZZX= 3.9521 ZZZY= 2.0452 XXYY= -238.5250 XXZZ= -219.6316 YYZZ= -92.8248 XXYZ= -2.2075 YYXZ= -0.1447 ZZXY= 3.0494 N-N= 4.114704169071D+02 E-N=-1.724992956342D+03 KE= 3.844828707070D+02 Exact polarizability: 96.945 1.948 79.885 -0.924 -1.022 76.772 Approx polarizability: 93.205 4.396 87.976 -1.381 0.243 84.199 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.99116 -0.35367 -0.33062 2 C(13) 0.00363 4.07558 1.45427 1.35947 3 H(1) -0.00032 -1.41424 -0.50464 -0.47174 4 H(1) -0.00018 -0.82467 -0.29426 -0.27508 5 C(13) -0.00931 -10.46359 -3.73367 -3.49028 6 C(13) -0.00099 -1.10754 -0.39520 -0.36944 7 H(1) -0.00039 -1.73851 -0.62034 -0.57991 8 H(1) -0.00010 -0.43762 -0.15615 -0.14598 9 C(13) 0.00007 0.07860 0.02805 0.02622 10 H(1) 0.00020 0.89179 0.31821 0.29747 11 H(1) 0.00004 0.18583 0.06631 0.06199 12 C(13) 0.00003 0.03591 0.01281 0.01198 13 H(1) 0.00004 0.17690 0.06312 0.05901 14 H(1) 0.00000 0.01830 0.00653 0.00610 15 H(1) 0.00000 0.00802 0.00286 0.00267 16 C(13) 0.00259 2.90676 1.03721 0.96959 17 H(1) -0.00045 -2.02866 -0.72388 -0.67669 18 H(1) -0.00025 -1.12779 -0.40242 -0.37619 19 H(1) -0.00005 -0.23832 -0.08504 -0.07949 20 O(17) 0.04001 -24.25221 -8.65379 -8.08967 21 O(17) 0.04009 -24.30295 -8.67190 -8.10659 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005259 0.006262 -0.001004 2 Atom 0.002170 0.012204 -0.014374 3 Atom -0.002766 0.006280 -0.003515 4 Atom -0.004659 0.013507 -0.008848 5 Atom -0.003952 0.010010 -0.006058 6 Atom 0.003219 0.000771 -0.003990 7 Atom 0.000922 0.001394 -0.002316 8 Atom 0.004168 -0.000867 -0.003301 9 Atom 0.004995 -0.001673 -0.003321 10 Atom 0.008836 -0.004414 -0.004422 11 Atom 0.002622 -0.001846 -0.000776 12 Atom 0.002370 -0.001127 -0.001243 13 Atom 0.001310 -0.000485 -0.000825 14 Atom 0.002095 -0.001099 -0.000996 15 Atom 0.001624 -0.000824 -0.000800 16 Atom -0.008599 -0.005889 0.014488 17 Atom -0.002340 0.001819 0.000521 18 Atom -0.002411 -0.004381 0.006792 19 Atom -0.005854 0.000617 0.005237 20 Atom -0.615500 -0.349332 0.964832 21 Atom -1.060001 -0.685592 1.745593 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000669 -0.000333 -0.006471 2 Atom -0.012156 0.004759 -0.005048 3 Atom 0.000947 0.000433 0.000905 4 Atom -0.004956 -0.000367 -0.001037 5 Atom 0.007851 0.002376 0.005552 6 Atom 0.007264 0.000309 0.000299 7 Atom 0.003661 0.000384 0.000242 8 Atom 0.005982 -0.003530 -0.002603 9 Atom 0.002916 0.001939 0.000974 10 Atom -0.001038 0.002524 -0.000344 11 Atom 0.001527 0.002493 0.000812 12 Atom 0.000816 0.000036 -0.000040 13 Atom 0.000864 0.000093 0.000038 14 Atom 0.000490 -0.000660 -0.000111 15 Atom 0.000142 0.000266 0.000008 16 Atom 0.003016 -0.004452 0.010809 17 Atom 0.002361 0.001423 0.004228 18 Atom 0.001957 0.006254 0.003787 19 Atom 0.000112 -0.000614 0.010566 20 Atom -0.327371 0.689502 -0.872619 21 Atom -0.614912 1.216332 -1.596375 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.828 -1.009 -0.943 0.9940 -0.0915 -0.0606 1 H(1) Bbb -0.0048 -2.554 -0.911 -0.852 0.0984 0.4985 0.8613 Bcc 0.0101 5.382 1.920 1.795 0.0486 0.8621 -0.5045 Baa -0.0158 -2.121 -0.757 -0.707 -0.1974 0.0903 0.9762 2 C(13) Bbb -0.0058 -0.783 -0.279 -0.261 0.8096 0.5765 0.1104 Bcc 0.0216 2.904 1.036 0.969 -0.5528 0.8121 -0.1869 Baa -0.0037 -1.992 -0.711 -0.665 -0.3675 -0.0492 0.9287 3 H(1) Bbb -0.0027 -1.459 -0.520 -0.487 0.9240 -0.1331 0.3586 Bcc 0.0065 3.451 1.231 1.151 0.1059 0.9899 0.0943 Baa -0.0090 -4.805 -1.714 -1.603 0.1793 0.0846 0.9802 4 H(1) Bbb -0.0058 -3.095 -1.105 -1.033 0.9526 0.2340 -0.1944 Bcc 0.0148 7.900 2.819 2.635 -0.2458 0.9685 -0.0386 Baa -0.0078 -1.047 -0.374 -0.349 0.1672 -0.3598 0.9179 5 C(13) Bbb -0.0074 -0.999 -0.356 -0.333 0.9043 -0.3150 -0.2883 Bcc 0.0152 2.046 0.730 0.682 0.3929 0.8782 0.2727 Baa -0.0054 -0.721 -0.257 -0.240 -0.6451 0.7638 -0.0209 6 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 -0.0380 -0.0047 0.9993 Bcc 0.0094 1.258 0.449 0.420 0.7632 0.6454 0.0321 Baa -0.0026 -1.370 -0.489 -0.457 0.6692 -0.5906 -0.4510 7 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 0.2920 -0.3491 0.8904 Bcc 0.0049 2.590 0.924 0.864 0.6834 0.7275 0.0612 Baa -0.0050 -2.678 -0.956 -0.893 -0.2427 0.7417 0.6253 8 H(1) Bbb -0.0046 -2.458 -0.877 -0.820 0.5682 -0.4138 0.7113 Bcc 0.0096 5.136 1.833 1.713 0.7863 0.5279 -0.3210 Baa -0.0038 -0.515 -0.184 -0.172 -0.1224 -0.2652 0.9564 9 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 -0.3899 0.8990 0.1994 Bcc 0.0066 0.880 0.314 0.294 0.9127 0.3485 0.2134 Baa -0.0049 -2.634 -0.940 -0.879 -0.1471 0.3222 0.9352 10 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.1316 0.9434 -0.3044 Bcc 0.0094 5.007 1.787 1.670 0.9803 -0.0783 0.1812 Baa -0.0023 -1.240 -0.442 -0.414 -0.2257 0.9637 -0.1424 11 H(1) Bbb -0.0021 -1.117 -0.399 -0.373 -0.4722 0.0197 0.8813 Bcc 0.0044 2.357 0.841 0.786 0.8521 0.2661 0.4506 Baa -0.0013 -0.179 -0.064 -0.060 -0.1950 0.8642 0.4637 12 C(13) Bbb -0.0012 -0.164 -0.058 -0.055 0.0943 -0.4541 0.8859 Bcc 0.0026 0.342 0.122 0.114 0.9763 0.2165 0.0070 Baa -0.0008 -0.445 -0.159 -0.148 -0.3679 0.9238 -0.1061 13 H(1) Bbb -0.0008 -0.442 -0.158 -0.147 -0.0768 0.0835 0.9935 Bcc 0.0017 0.887 0.317 0.296 0.9267 0.3737 0.0403 Baa -0.0012 -0.627 -0.224 -0.209 -0.0956 0.9653 0.2432 14 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.2273 -0.2167 0.9494 Bcc 0.0023 1.229 0.439 0.410 0.9691 0.1461 -0.1987 Baa -0.0008 -0.447 -0.160 -0.149 -0.1127 0.7619 0.6378 15 H(1) Bbb -0.0008 -0.439 -0.157 -0.146 -0.0455 -0.6452 0.7626 Bcc 0.0017 0.886 0.316 0.296 0.9926 0.0569 0.1074 Baa -0.0143 -1.921 -0.685 -0.641 -0.6374 0.6838 -0.3551 16 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 0.7633 0.6233 -0.1701 Bcc 0.0195 2.611 0.932 0.871 -0.1051 0.3795 0.9192 Baa -0.0036 -1.916 -0.684 -0.639 0.7094 -0.5994 0.3708 17 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 -0.6375 -0.3212 0.7003 Bcc 0.0063 3.364 1.200 1.122 0.3007 0.7332 0.6099 Baa -0.0056 -2.988 -1.066 -0.997 0.7860 -0.5777 -0.2201 18 H(1) Bbb -0.0055 -2.948 -1.052 -0.983 0.4386 0.7720 -0.4600 Bcc 0.0111 5.936 2.118 1.980 0.4357 0.2650 0.8602 Baa -0.0080 -4.265 -1.522 -1.423 -0.2165 0.7579 -0.6154 19 H(1) Bbb -0.0058 -3.072 -1.096 -1.025 0.9761 0.1815 -0.1199 Bcc 0.0138 7.337 2.618 2.447 -0.0208 0.6266 0.7791 Baa -0.8740 63.245 22.567 21.096 0.9366 0.0015 -0.3505 20 O(17) Bbb -0.7824 56.614 20.201 18.884 0.1464 0.9069 0.3951 Bcc 1.6564 -119.859 -42.769 -39.981 0.3184 -0.4214 0.8491 Baa -1.5206 110.028 39.261 36.701 0.9224 0.3440 -0.1754 21 O(17) Bbb -1.4740 106.661 38.059 35.578 -0.2182 0.8390 0.4984 Bcc 2.9946 -216.689 -77.320 -72.280 0.3186 -0.4215 0.8490 --------------------------------------------------------------------------------- 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 --- -6.9974 -4.7359 -0.0008 -0.0007 -0.0004 1.7195 Low frequencies --- 78.6254 95.4895 107.7231 Diagonal vibrational polarizability: 5.7725420 3.4816266 3.0649609 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 -- 78.5592 95.4688 107.7219 Red. masses -- 1.9083 2.6500 5.0461 Frc consts -- 0.0069 0.0142 0.0345 IR Inten -- 0.3544 1.2491 0.3259 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.05 0.03 0.00 0.05 0.05 0.06 0.33 0.04 2 6 -0.03 0.01 0.03 0.03 0.00 0.05 0.00 0.13 0.03 3 1 -0.08 0.00 0.07 0.07 -0.03 0.10 -0.06 0.07 0.22 4 1 -0.02 -0.04 -0.01 0.03 0.03 0.06 0.00 0.05 -0.07 5 6 0.00 0.02 0.01 0.01 -0.06 -0.02 -0.01 0.03 -0.09 6 6 -0.01 0.05 0.02 0.00 -0.12 -0.11 -0.01 -0.01 -0.09 7 1 -0.04 0.07 -0.07 -0.03 -0.07 -0.36 0.01 0.00 -0.16 8 1 0.01 -0.05 0.03 -0.04 -0.36 -0.08 0.01 -0.09 -0.08 9 6 0.00 0.13 0.12 0.07 0.09 0.07 -0.06 0.02 0.01 10 1 -0.10 0.13 0.41 0.15 0.04 0.28 -0.07 0.02 0.04 11 1 0.14 0.39 0.07 0.04 0.30 0.03 -0.14 0.07 0.01 12 6 -0.05 -0.14 -0.09 0.06 0.11 0.06 -0.01 -0.03 0.13 13 1 0.03 -0.13 -0.46 -0.06 0.17 -0.17 0.00 -0.03 0.12 14 1 -0.19 -0.48 -0.02 0.11 -0.13 0.11 0.09 -0.08 0.14 15 1 -0.04 -0.03 0.03 0.12 0.30 0.22 -0.07 -0.02 0.23 16 6 -0.02 -0.03 0.01 0.10 -0.08 0.00 0.03 -0.09 -0.08 17 1 -0.07 -0.02 0.03 0.23 -0.13 0.01 0.32 -0.24 0.01 18 1 0.03 -0.01 -0.01 0.05 -0.15 -0.06 -0.17 -0.30 -0.21 19 1 -0.01 -0.09 0.00 0.10 0.02 0.05 0.02 0.18 -0.04 20 8 0.04 0.02 -0.03 -0.10 -0.04 -0.01 -0.09 0.11 -0.25 21 8 0.05 -0.03 -0.05 -0.15 0.09 -0.04 0.12 -0.15 0.31 4 5 6 A A A Frequencies -- 186.2650 216.9840 245.6279 Red. masses -- 2.8014 1.0754 1.1684 Frc consts -- 0.0573 0.0298 0.0415 IR Inten -- 0.2291 0.0642 0.1471 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.05 -0.06 -0.30 -0.29 -0.03 0.04 0.02 -0.01 2 6 0.17 0.05 -0.08 0.00 0.02 0.02 0.00 -0.01 -0.01 3 1 0.21 0.03 -0.04 0.32 0.07 -0.29 -0.04 -0.02 0.02 4 1 0.12 0.15 -0.23 0.00 0.29 0.36 0.00 -0.05 -0.06 5 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 0.02 -0.06 0.13 0.00 0.00 -0.01 0.01 0.00 -0.01 7 1 0.00 -0.06 0.17 0.01 0.00 -0.01 -0.03 0.03 -0.10 8 1 0.06 -0.01 0.13 0.00 0.00 -0.01 0.01 -0.09 0.00 9 6 0.10 -0.03 0.06 0.00 0.00 0.00 0.03 0.07 0.05 10 1 0.15 -0.05 0.08 0.00 0.00 0.00 0.01 0.07 0.15 11 1 0.20 -0.03 0.06 -0.01 0.01 -0.01 0.07 0.16 0.03 12 6 0.00 0.10 -0.15 0.01 -0.01 0.03 0.02 -0.02 -0.01 13 1 -0.12 0.16 -0.28 0.00 0.00 -0.01 0.30 -0.16 0.41 14 1 -0.13 0.03 -0.13 0.05 -0.06 0.04 -0.15 0.44 -0.12 15 1 0.17 0.24 -0.21 0.00 0.03 0.09 -0.10 -0.43 -0.37 16 6 -0.17 -0.05 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 17 1 -0.28 -0.03 0.03 -0.34 0.12 -0.04 -0.12 0.01 -0.01 18 1 -0.17 -0.02 0.05 0.28 0.18 0.04 0.10 0.03 -0.01 19 1 -0.19 -0.12 -0.13 0.03 -0.39 -0.03 0.01 -0.16 -0.02 20 8 -0.07 0.01 -0.04 -0.02 0.02 -0.04 -0.02 -0.01 -0.01 21 8 -0.04 -0.01 0.10 0.00 -0.01 0.02 -0.03 0.02 0.02 7 8 9 A A A Frequencies -- 249.8662 280.1247 329.9717 Red. masses -- 1.0955 2.7195 2.5046 Frc consts -- 0.0403 0.1257 0.1607 IR Inten -- 0.0902 1.8092 0.1341 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.32 0.07 0.01 0.16 0.08 -0.17 0.02 0.06 2 6 -0.01 0.02 0.03 0.07 0.13 0.09 -0.04 0.03 0.08 3 1 -0.28 -0.03 0.32 0.24 0.09 0.13 0.06 0.02 0.05 4 1 -0.01 -0.22 -0.23 0.04 0.29 0.14 -0.03 0.09 0.21 5 6 0.01 0.01 0.00 -0.02 0.02 0.04 -0.02 0.00 0.02 6 6 0.01 -0.02 -0.04 -0.04 -0.15 -0.07 0.01 0.02 -0.06 7 1 0.03 -0.02 -0.07 0.06 -0.12 -0.34 -0.02 0.04 -0.14 8 1 -0.03 -0.05 -0.03 -0.14 -0.42 -0.04 -0.10 -0.03 -0.06 9 6 0.01 -0.02 -0.03 -0.03 -0.04 0.04 0.11 0.06 -0.10 10 1 0.02 -0.02 -0.05 0.03 -0.07 0.13 0.11 0.06 -0.08 11 1 -0.02 -0.03 -0.03 -0.03 0.06 0.02 0.07 0.07 -0.10 12 6 0.03 -0.01 0.02 -0.08 0.05 -0.02 0.20 -0.07 0.01 13 1 -0.02 0.01 -0.05 -0.09 0.03 0.13 0.33 -0.11 0.00 14 1 0.11 -0.10 0.04 -0.16 0.24 -0.07 0.31 -0.13 0.02 15 1 0.03 0.06 0.12 -0.02 -0.03 -0.20 0.05 -0.14 0.14 16 6 -0.02 0.02 -0.01 -0.01 0.14 0.04 -0.21 0.02 0.00 17 1 -0.40 0.19 -0.07 0.01 0.18 -0.07 -0.08 -0.06 0.08 18 1 0.27 0.26 0.08 -0.04 0.18 0.14 -0.47 -0.11 0.07 19 1 0.01 -0.37 -0.05 -0.02 0.21 0.05 -0.27 0.24 -0.18 20 8 -0.01 0.00 0.01 0.03 0.01 0.02 -0.01 -0.01 0.04 21 8 0.00 0.00 0.01 0.07 -0.17 -0.11 -0.02 -0.04 -0.01 10 11 12 A A A Frequencies -- 346.8633 378.8032 425.0356 Red. masses -- 3.1084 2.8761 2.5598 Frc consts -- 0.2203 0.2432 0.2725 IR Inten -- 1.6053 3.0485 0.7704 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.10 -0.03 0.25 0.13 -0.01 -0.25 0.32 0.09 2 6 0.15 0.09 -0.05 0.11 0.08 -0.03 -0.01 0.05 0.13 3 1 0.27 0.05 -0.01 0.23 0.03 0.05 0.17 -0.07 0.35 4 1 0.09 0.26 -0.18 0.05 0.25 -0.18 0.01 0.12 0.33 5 6 0.01 0.02 0.00 -0.05 -0.04 0.00 0.05 -0.08 -0.14 6 6 -0.05 0.05 -0.12 -0.04 0.13 0.06 0.05 0.04 0.02 7 1 -0.03 0.06 -0.23 -0.20 0.11 0.33 -0.04 0.01 0.25 8 1 -0.15 -0.05 -0.12 0.05 0.40 0.03 0.24 0.24 0.01 9 6 -0.12 0.07 -0.09 0.00 0.10 -0.05 -0.02 -0.01 0.05 10 1 -0.16 0.08 -0.09 -0.05 0.12 -0.09 -0.04 0.00 0.05 11 1 -0.20 0.09 -0.09 0.02 0.03 -0.04 -0.02 0.00 0.05 12 6 -0.09 0.00 0.03 0.05 -0.03 0.02 -0.06 0.01 0.00 13 1 -0.06 -0.01 0.04 0.17 -0.07 -0.01 -0.09 0.02 -0.02 14 1 -0.01 -0.02 0.03 0.13 -0.11 0.04 -0.14 0.04 -0.01 15 1 -0.16 -0.02 0.10 -0.07 -0.09 0.13 0.00 0.03 -0.08 16 6 -0.05 -0.17 0.00 0.12 0.04 0.02 -0.02 0.04 -0.18 17 1 -0.13 -0.25 0.23 0.17 0.09 -0.11 -0.03 0.08 -0.27 18 1 -0.06 -0.26 -0.14 0.22 0.10 0.00 -0.10 0.08 -0.03 19 1 -0.06 -0.28 -0.12 0.16 0.04 0.21 -0.05 0.12 -0.27 20 8 0.10 -0.06 0.18 -0.11 -0.09 0.02 0.05 -0.15 0.03 21 8 0.04 0.04 0.03 -0.11 -0.18 -0.05 -0.02 0.05 0.04 13 14 15 A A A Frequencies -- 474.7212 604.5076 740.3590 Red. masses -- 3.4103 3.1667 1.5487 Frc consts -- 0.4528 0.6818 0.5002 IR Inten -- 2.1371 5.9768 0.5064 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.20 0.11 -0.06 -0.18 0.03 0.03 -0.06 0.03 2 6 0.17 -0.18 0.10 0.06 -0.06 0.05 0.04 -0.05 0.03 3 1 0.20 -0.19 0.10 -0.19 0.04 -0.10 0.01 -0.05 0.03 4 1 0.15 -0.13 0.03 0.15 -0.35 0.18 0.05 -0.09 0.03 5 6 0.08 -0.16 0.09 0.19 0.15 0.03 0.00 -0.03 -0.01 6 6 -0.04 0.05 -0.05 0.20 0.10 -0.08 -0.03 -0.06 -0.04 7 1 -0.13 0.07 -0.07 0.29 0.09 -0.11 -0.07 -0.14 0.41 8 1 -0.14 0.05 -0.06 0.20 0.03 -0.07 0.02 0.39 -0.09 9 6 -0.09 0.09 -0.08 -0.03 0.00 0.02 -0.01 -0.03 -0.05 10 1 -0.13 0.11 -0.09 -0.14 0.04 -0.07 0.02 -0.10 0.47 11 1 -0.15 0.09 -0.08 -0.11 -0.03 0.02 0.08 0.46 -0.14 12 6 -0.07 0.00 0.02 -0.08 0.01 0.01 0.00 -0.01 -0.01 13 1 0.00 -0.02 0.02 -0.16 0.04 -0.02 -0.12 0.02 0.16 14 1 0.00 -0.03 0.02 -0.17 0.04 0.00 0.19 0.11 -0.03 15 1 -0.16 -0.04 0.09 0.02 0.06 -0.07 -0.01 0.04 0.06 16 6 -0.05 0.08 0.10 0.00 0.01 -0.02 0.01 0.00 -0.05 17 1 -0.07 0.20 -0.15 -0.16 -0.07 0.28 -0.02 -0.01 -0.03 18 1 -0.16 0.21 0.44 -0.19 -0.11 -0.01 -0.03 -0.02 -0.04 19 1 -0.09 0.22 -0.01 -0.07 -0.05 -0.38 -0.01 -0.01 -0.12 20 8 0.01 -0.02 -0.17 -0.12 0.02 0.04 -0.02 0.13 0.07 21 8 0.02 0.09 0.02 -0.10 -0.14 -0.03 0.01 -0.02 -0.02 16 17 18 A A A Frequencies -- 760.4925 844.7861 882.1692 Red. masses -- 2.3361 2.0456 1.5356 Frc consts -- 0.7960 0.8601 0.7041 IR Inten -- 5.5235 5.7274 0.4020 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.10 -0.06 0.01 -0.13 0.04 0.12 0.01 0.04 2 6 -0.07 0.10 -0.07 0.05 0.00 0.04 -0.01 -0.05 0.02 3 1 -0.08 0.11 -0.08 -0.13 0.09 -0.09 0.20 -0.13 0.10 4 1 -0.08 0.11 -0.09 0.10 -0.18 0.09 -0.08 0.18 -0.09 5 6 0.03 0.04 0.01 0.04 0.13 0.07 -0.07 -0.05 -0.01 6 6 0.07 0.01 -0.08 -0.09 0.00 0.15 0.06 0.14 -0.02 7 1 0.18 -0.06 0.19 0.06 0.02 -0.16 0.09 0.19 -0.32 8 1 0.08 0.28 -0.11 -0.31 -0.24 0.16 0.00 -0.19 0.01 9 6 0.00 -0.06 -0.03 -0.02 -0.01 -0.06 0.00 -0.06 0.03 10 1 -0.07 -0.09 0.43 -0.13 0.00 0.21 -0.34 0.04 0.11 11 1 0.07 0.40 -0.11 0.31 0.14 -0.08 0.18 0.01 0.01 12 6 -0.01 -0.02 0.00 0.00 -0.01 -0.04 0.03 -0.06 -0.02 13 1 -0.24 0.05 0.16 -0.12 0.00 0.22 -0.39 0.07 0.17 14 1 0.13 0.15 -0.03 0.43 0.09 -0.05 0.18 0.20 -0.07 15 1 0.09 0.10 0.00 -0.13 0.05 0.22 0.29 0.20 -0.05 16 6 -0.02 0.01 0.19 0.02 0.03 -0.11 -0.03 -0.02 -0.02 17 1 -0.05 0.00 0.23 0.04 -0.04 0.01 0.08 0.02 -0.20 18 1 -0.05 0.00 0.22 0.06 -0.03 -0.27 0.07 0.05 -0.02 19 1 -0.03 0.01 0.15 0.03 -0.02 -0.10 0.00 0.04 0.18 20 8 0.03 -0.16 -0.09 0.01 -0.10 -0.05 -0.01 0.04 0.02 21 8 -0.01 0.03 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 933.3846 953.9257 987.8308 Red. masses -- 1.9489 1.4348 1.6002 Frc consts -- 1.0004 0.7692 0.9200 IR Inten -- 2.9420 0.5780 3.4223 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.17 -0.08 -0.20 0.28 -0.08 0.31 -0.22 0.14 2 6 -0.04 0.03 -0.06 0.06 -0.10 -0.04 -0.02 -0.04 0.08 3 1 -0.03 -0.01 0.05 0.22 -0.27 0.33 0.10 0.00 -0.07 4 1 -0.02 0.01 0.05 0.10 -0.03 0.25 -0.11 0.15 -0.20 5 6 0.03 -0.09 -0.04 -0.04 0.04 -0.07 -0.08 0.06 0.06 6 6 0.13 -0.05 0.08 0.00 -0.01 0.00 0.10 0.00 -0.03 7 1 0.12 -0.01 -0.09 0.04 -0.02 0.00 0.39 -0.09 0.07 8 1 0.23 -0.23 0.11 0.05 -0.01 0.00 0.01 0.10 -0.05 9 6 0.03 0.07 -0.08 0.00 0.00 0.00 0.05 -0.01 -0.04 10 1 -0.01 0.08 -0.07 0.03 -0.01 0.00 0.27 -0.08 0.04 11 1 0.31 0.00 -0.07 0.03 -0.01 0.00 -0.04 0.11 -0.06 12 6 -0.14 0.02 -0.03 -0.01 0.01 -0.01 -0.07 0.04 0.03 13 1 -0.02 -0.05 0.20 0.04 -0.01 0.00 0.16 -0.03 -0.07 14 1 0.31 -0.03 -0.01 0.03 -0.02 0.00 -0.16 -0.11 0.06 15 1 -0.49 -0.07 0.35 -0.06 -0.02 0.03 -0.21 -0.12 0.04 16 6 -0.01 -0.04 0.04 -0.06 0.09 0.06 -0.07 0.00 -0.07 17 1 0.03 0.03 -0.15 0.04 -0.11 0.41 0.15 -0.01 -0.21 18 1 -0.01 0.05 0.20 0.13 -0.08 -0.42 0.18 0.05 -0.26 19 1 -0.01 0.07 0.09 0.02 -0.19 0.30 0.01 0.01 0.33 20 8 -0.01 0.05 0.03 0.00 0.00 -0.01 0.01 -0.03 -0.01 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1016.4756 1066.6035 1096.6210 Red. masses -- 1.2779 2.4421 1.4289 Frc consts -- 0.7780 1.6369 1.0124 IR Inten -- 0.5317 0.5714 2.1817 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.01 -0.08 -0.04 -0.01 -0.01 0.18 -0.34 0.12 2 6 0.09 0.06 -0.02 0.01 0.02 -0.01 0.03 0.04 0.09 3 1 -0.30 0.15 -0.07 -0.06 0.04 -0.03 -0.17 0.19 -0.23 4 1 0.23 -0.39 0.26 0.03 -0.04 0.02 0.04 -0.15 -0.11 5 6 0.01 -0.01 -0.01 0.00 -0.03 0.02 -0.05 -0.01 -0.06 6 6 0.01 0.00 0.00 -0.07 0.04 -0.04 0.00 -0.04 -0.07 7 1 -0.02 0.01 -0.01 -0.37 0.12 -0.08 -0.32 0.01 0.08 8 1 -0.11 0.04 -0.02 -0.24 0.12 -0.07 0.45 0.03 -0.05 9 6 -0.01 0.01 -0.02 0.27 0.01 -0.05 0.00 0.03 0.07 10 1 -0.05 0.02 0.00 0.29 0.00 -0.10 -0.12 0.09 -0.14 11 1 -0.12 0.06 -0.03 0.36 -0.09 -0.04 0.15 -0.22 0.11 12 6 0.02 -0.01 0.02 -0.16 -0.09 0.11 -0.01 -0.02 -0.06 13 1 -0.05 0.02 -0.05 -0.46 0.01 0.11 -0.07 -0.01 0.14 14 1 -0.12 0.02 0.01 -0.33 0.06 0.08 0.26 0.05 -0.06 15 1 0.13 0.03 -0.10 0.06 0.06 -0.02 -0.06 0.05 0.12 16 6 -0.09 -0.06 0.00 0.01 0.03 -0.01 -0.03 0.04 0.02 17 1 0.17 0.01 -0.35 -0.02 -0.02 0.14 0.01 -0.04 0.16 18 1 0.18 0.11 -0.01 -0.02 -0.04 -0.11 0.04 -0.03 -0.17 19 1 0.00 0.07 0.47 0.00 -0.05 -0.09 0.00 -0.08 0.14 20 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1121.9684 1201.8072 1225.4009 Red. masses -- 2.0679 2.2862 2.4695 Frc consts -- 1.5337 1.9455 2.1848 IR Inten -- 1.6931 21.6182 11.6263 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.03 -0.02 0.06 0.17 -0.01 -0.14 0.25 -0.09 2 6 0.05 -0.02 -0.01 -0.01 -0.08 -0.03 -0.05 0.02 -0.07 3 1 0.02 -0.04 0.06 0.23 -0.20 0.18 -0.03 -0.01 0.02 4 1 0.09 -0.10 0.11 -0.03 0.12 0.10 -0.10 0.22 -0.03 5 6 -0.01 0.07 -0.06 0.01 0.22 0.03 0.15 -0.09 0.22 6 6 -0.10 0.13 -0.09 -0.04 -0.11 -0.04 0.03 0.00 -0.10 7 1 0.04 0.10 -0.12 -0.02 -0.16 0.22 -0.24 0.02 0.11 8 1 -0.06 0.08 -0.09 0.15 0.16 -0.05 -0.33 0.24 -0.14 9 6 0.03 -0.14 0.11 0.03 0.12 0.04 0.00 -0.01 0.13 10 1 0.34 -0.23 0.15 -0.03 0.17 -0.26 -0.05 0.02 -0.09 11 1 0.30 -0.17 0.12 0.00 -0.19 0.09 -0.09 -0.18 0.16 12 6 -0.03 0.07 -0.05 -0.01 -0.08 -0.02 -0.01 0.01 -0.08 13 1 0.30 -0.06 0.05 -0.28 0.00 0.14 0.06 -0.03 0.14 14 1 0.21 -0.15 0.01 0.11 0.14 -0.06 0.28 -0.01 -0.06 15 1 -0.35 -0.11 0.18 0.12 0.13 0.04 -0.15 0.03 0.15 16 6 0.01 -0.07 0.04 -0.01 -0.10 0.00 -0.06 0.04 -0.07 17 1 -0.03 0.06 -0.20 0.00 0.07 -0.35 0.19 -0.06 -0.07 18 1 -0.04 0.07 0.31 0.04 0.11 0.28 0.17 0.01 -0.35 19 1 -0.02 0.14 0.01 -0.03 0.22 0.05 0.00 -0.11 0.13 20 8 0.00 0.00 0.01 -0.06 -0.04 0.01 -0.01 0.01 -0.01 21 8 -0.01 -0.01 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1276.6251 1283.7081 1316.1204 Red. masses -- 2.2835 3.3407 1.8030 Frc consts -- 2.1927 3.2436 1.8400 IR Inten -- 13.1297 3.8223 9.9982 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.04 -0.02 0.26 0.03 0.09 -0.14 0.06 -0.07 2 6 0.03 0.01 -0.01 -0.08 -0.04 0.04 0.04 0.00 -0.05 3 1 -0.05 0.00 0.04 0.24 -0.05 -0.08 -0.11 -0.04 0.15 4 1 0.07 -0.11 0.05 -0.14 0.17 -0.15 0.07 -0.01 0.17 5 6 -0.09 -0.03 0.01 0.21 0.11 -0.10 -0.12 0.02 0.16 6 6 -0.02 0.00 -0.02 -0.04 -0.06 0.03 0.01 -0.03 -0.07 7 1 0.55 -0.16 0.09 -0.57 0.08 -0.02 -0.05 -0.04 0.09 8 1 -0.21 0.09 -0.04 -0.01 -0.04 0.03 0.37 0.00 -0.04 9 6 0.01 0.09 0.06 0.00 -0.03 -0.04 -0.02 -0.02 -0.03 10 1 0.38 0.00 -0.17 -0.20 0.02 0.07 -0.44 0.10 0.03 11 1 -0.28 -0.09 0.10 0.14 0.04 -0.06 0.53 -0.09 -0.02 12 6 -0.01 -0.08 -0.06 0.01 0.03 0.03 0.01 0.05 0.05 13 1 -0.20 -0.03 0.17 0.05 0.02 -0.09 0.14 0.03 -0.14 14 1 0.20 0.15 -0.10 -0.12 -0.05 0.05 -0.14 -0.09 0.08 15 1 0.07 0.14 0.11 -0.01 -0.07 -0.06 -0.01 -0.09 -0.10 16 6 0.04 0.01 0.00 -0.08 -0.04 0.02 0.03 -0.01 -0.02 17 1 -0.08 0.04 0.01 0.14 -0.05 -0.08 -0.04 0.06 -0.13 18 1 -0.09 -0.06 0.01 0.17 0.14 0.05 -0.01 -0.06 -0.08 19 1 0.01 -0.02 -0.12 -0.03 0.07 0.29 -0.02 0.05 -0.24 20 8 0.17 0.05 -0.04 0.19 0.07 -0.03 0.08 0.00 -0.03 21 8 -0.16 -0.04 0.04 -0.20 -0.07 0.04 -0.06 -0.01 0.02 31 32 33 A A A Frequencies -- 1343.2253 1357.1540 1407.4339 Red. masses -- 1.5128 1.1597 1.3089 Frc consts -- 1.6082 1.2585 1.5276 IR Inten -- 4.4565 1.4616 17.6054 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.07 0.00 0.02 -0.04 0.02 -0.24 0.28 -0.01 2 6 -0.02 0.01 0.00 -0.01 0.01 0.02 0.06 -0.07 0.06 3 1 -0.01 0.03 -0.06 0.06 0.02 -0.07 -0.28 0.13 -0.28 4 1 -0.04 0.05 -0.05 -0.01 -0.06 -0.10 -0.08 0.32 -0.21 5 6 0.10 -0.05 0.03 0.03 -0.03 -0.07 0.00 0.01 -0.05 6 6 -0.09 0.04 -0.02 -0.03 -0.03 -0.02 -0.01 -0.01 0.01 7 1 0.30 -0.08 0.05 0.46 -0.18 0.11 0.05 -0.01 -0.04 8 1 0.39 -0.14 0.04 -0.45 0.18 -0.08 -0.03 0.04 0.00 9 6 -0.11 0.05 -0.03 0.01 0.03 0.03 0.02 0.00 0.00 10 1 0.51 -0.14 0.03 -0.43 0.17 -0.07 -0.06 0.02 -0.01 11 1 0.48 -0.14 0.00 0.42 -0.19 0.06 -0.07 0.02 0.00 12 6 0.01 -0.05 0.04 0.01 0.02 0.02 0.02 0.00 -0.01 13 1 -0.04 0.00 -0.12 0.07 0.01 -0.04 -0.06 0.02 0.05 14 1 -0.01 0.12 0.00 -0.08 -0.02 0.03 -0.08 -0.03 0.00 15 1 0.21 0.05 -0.12 0.00 -0.01 -0.01 -0.06 -0.03 0.06 16 6 -0.04 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.11 17 1 0.14 -0.04 -0.04 0.01 -0.04 0.09 0.14 0.16 -0.38 18 1 0.12 0.03 -0.12 -0.02 0.02 0.05 0.11 -0.16 -0.31 19 1 -0.03 -0.04 -0.01 0.01 -0.03 0.06 -0.10 -0.07 -0.37 20 8 -0.02 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1415.7847 1423.1683 1427.7040 Red. masses -- 1.4110 1.2589 1.3974 Frc consts -- 1.6664 1.5023 1.6782 IR Inten -- 14.3407 5.1253 4.3936 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.20 -0.02 0.01 0.00 0.01 0.14 -0.23 0.02 2 6 0.06 -0.06 0.04 0.00 0.00 0.00 -0.04 0.05 -0.02 3 1 -0.29 0.09 -0.17 0.02 0.00 -0.01 0.25 -0.09 0.18 4 1 -0.06 0.31 -0.14 0.00 -0.02 0.00 0.05 -0.27 0.07 5 6 -0.05 0.02 -0.01 0.00 0.01 -0.01 -0.03 0.01 -0.03 6 6 0.10 -0.02 0.00 0.00 0.00 0.01 0.11 -0.03 0.01 7 1 -0.27 0.06 0.03 -0.01 0.00 0.01 -0.28 0.09 -0.07 8 1 -0.32 0.04 -0.04 -0.02 -0.01 0.01 -0.39 0.15 -0.05 9 6 -0.09 0.02 0.00 0.04 -0.01 0.00 -0.09 0.02 0.01 10 1 0.25 -0.08 -0.01 -0.09 0.04 -0.02 0.26 -0.08 -0.01 11 1 0.30 -0.07 0.01 -0.09 0.05 -0.01 0.27 -0.06 0.02 12 6 -0.01 -0.02 0.02 -0.13 -0.01 0.05 0.02 -0.01 0.01 13 1 0.06 -0.02 -0.11 0.49 -0.17 -0.22 -0.03 0.01 -0.05 14 1 0.08 0.09 -0.01 0.55 0.09 0.02 -0.03 0.07 -0.01 15 1 0.10 0.04 -0.07 0.37 0.22 -0.33 0.02 0.00 0.02 16 6 0.03 -0.01 -0.06 0.00 0.00 0.03 0.00 0.00 0.08 17 1 -0.22 -0.05 0.25 0.04 0.04 -0.10 0.07 0.14 -0.28 18 1 -0.10 0.06 0.21 0.01 -0.05 -0.08 0.05 -0.14 -0.23 19 1 0.07 0.14 0.24 -0.02 -0.03 -0.08 -0.07 -0.04 -0.29 20 8 0.01 0.00 0.00 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 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1475.4664 1486.6274 1495.8165 Red. masses -- 1.0650 1.0656 1.0497 Frc consts -- 1.3660 1.3876 1.3837 IR Inten -- 0.5226 2.2922 1.2571 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.28 0.03 -0.09 -0.27 -0.02 0.37 0.19 0.05 2 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.03 -0.02 3 1 0.22 0.06 -0.28 -0.16 -0.06 0.26 -0.14 0.07 -0.17 4 1 0.04 -0.22 0.05 -0.03 0.16 -0.05 0.04 0.09 0.40 5 6 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.01 6 6 0.01 0.04 -0.04 0.02 0.04 -0.03 0.01 0.01 -0.01 7 1 -0.05 -0.05 0.45 -0.07 -0.05 0.47 -0.03 -0.01 0.11 8 1 -0.10 -0.45 0.02 -0.17 -0.46 0.02 -0.06 -0.10 0.00 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 10 1 -0.01 0.01 -0.10 0.00 0.01 -0.12 -0.01 -0.01 0.17 11 1 0.02 0.10 -0.02 0.00 0.11 -0.02 -0.03 -0.16 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 -0.03 0.01 0.00 -0.01 0.00 -0.03 -0.04 0.03 -0.17 14 1 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.02 0.15 -0.03 15 1 -0.02 -0.03 0.00 -0.02 -0.01 0.02 -0.07 -0.06 0.04 16 6 0.02 -0.01 0.01 -0.03 0.00 0.01 0.00 0.04 -0.01 17 1 -0.33 0.16 -0.08 0.30 -0.16 0.09 0.27 -0.02 -0.14 18 1 -0.05 -0.18 -0.21 0.20 0.21 0.13 -0.30 -0.06 0.19 19 1 0.02 0.21 0.12 -0.06 -0.05 -0.23 0.06 -0.47 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 40 41 42 A A A Frequencies -- 1502.5804 1502.8956 1506.6039 Red. masses -- 1.0443 1.0781 1.0389 Frc consts -- 1.3892 1.4347 1.3893 IR Inten -- 3.2754 5.2676 9.3238 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.12 0.03 -0.18 0.34 -0.01 0.02 0.03 0.00 2 6 -0.01 -0.01 -0.01 -0.01 0.00 0.04 0.00 0.00 0.00 3 1 -0.04 0.04 -0.11 0.39 0.05 -0.34 0.00 0.01 -0.02 4 1 0.02 0.02 0.18 0.04 -0.39 -0.23 0.01 -0.01 0.03 5 6 -0.01 0.00 0.00 -0.05 0.01 0.03 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.03 -0.05 0.02 -0.03 -0.03 0.01 0.01 8 1 -0.01 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 9 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.07 0.01 -0.35 0.02 -0.01 0.05 -0.05 -0.01 0.09 11 1 0.18 0.32 -0.06 -0.04 -0.04 0.01 0.01 -0.05 -0.01 12 6 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.01 -0.04 -0.03 13 1 0.10 -0.08 0.50 -0.02 0.01 -0.04 0.42 -0.17 0.08 14 1 -0.12 -0.44 0.09 0.03 0.03 -0.01 -0.41 0.32 -0.10 15 1 0.22 0.18 -0.12 -0.02 -0.03 -0.01 0.09 0.48 0.49 16 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 17 1 0.13 -0.05 0.01 0.32 -0.20 0.14 -0.01 -0.01 0.02 18 1 -0.04 0.04 0.09 0.16 0.25 0.21 0.04 0.02 -0.01 19 1 0.00 -0.13 -0.04 -0.04 -0.10 -0.22 -0.01 0.05 -0.02 20 8 0.00 0.00 0.00 0.01 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 -- 1515.7356 1521.3090 3040.6002 Red. masses -- 1.0902 1.0555 1.0572 Frc consts -- 1.4757 1.4393 5.7589 IR Inten -- 6.6603 5.9261 7.4191 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.06 -0.01 0.36 0.13 0.05 0.01 0.00 -0.06 2 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 3 1 0.03 -0.02 0.06 -0.16 0.06 -0.12 0.01 0.06 0.02 4 1 -0.01 -0.01 -0.11 0.04 0.09 0.40 -0.04 -0.01 0.01 5 6 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 -0.01 0.01 0.00 0.01 0.02 0.04 -0.05 7 1 -0.05 -0.01 0.15 0.04 0.00 -0.06 -0.14 -0.58 -0.13 8 1 -0.05 -0.14 0.01 -0.06 0.07 -0.01 -0.04 0.09 0.67 9 6 0.00 0.05 -0.06 0.00 0.02 -0.01 0.00 -0.01 0.01 10 1 0.01 -0.03 0.53 -0.01 0.00 0.15 0.04 0.13 0.02 11 1 -0.12 -0.51 0.06 -0.07 -0.16 0.03 0.00 -0.03 -0.14 12 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.04 -0.05 0.38 -0.03 0.01 0.00 0.06 0.20 0.02 14 1 -0.04 -0.37 0.07 0.05 -0.04 0.01 0.00 -0.04 -0.19 15 1 0.16 0.10 -0.15 -0.01 -0.04 -0.05 0.10 -0.10 0.08 16 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 17 1 -0.01 0.03 -0.05 -0.06 -0.10 0.22 0.01 0.03 0.01 18 1 -0.06 -0.04 0.00 0.44 0.20 -0.11 0.01 -0.02 0.01 19 1 0.01 -0.04 0.03 -0.10 0.43 -0.23 -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 46 47 48 A A A Frequencies -- 3042.9867 3057.2577 3058.8326 Red. masses -- 1.0390 1.0527 1.0427 Frc consts -- 5.6683 5.7974 5.7481 IR Inten -- 32.5235 8.0073 36.9586 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.03 0.06 -0.01 -0.32 -0.09 0.01 0.50 2 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 0.03 -0.02 3 1 -0.01 -0.03 -0.01 0.06 0.29 0.11 -0.09 -0.45 -0.17 4 1 0.02 0.01 0.00 -0.25 -0.06 0.05 0.41 0.10 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 7 1 0.05 0.19 0.04 -0.03 -0.14 -0.03 -0.04 -0.15 -0.03 8 1 0.01 -0.03 -0.22 0.00 0.01 0.06 -0.01 0.02 0.13 9 6 0.00 0.01 -0.01 0.01 0.03 -0.05 0.01 0.02 -0.03 10 1 -0.03 -0.09 -0.01 -0.14 -0.47 -0.07 -0.09 -0.30 -0.04 11 1 0.00 0.02 0.08 0.01 0.13 0.62 0.01 0.08 0.38 12 6 -0.04 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.58 0.07 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.00 -0.13 -0.55 0.00 -0.01 -0.02 0.00 0.00 0.00 15 1 0.29 -0.27 0.21 -0.06 0.06 -0.04 -0.04 0.04 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 1 0.00 -0.01 0.00 -0.04 -0.12 -0.05 0.03 0.09 0.04 18 1 0.00 0.01 0.00 -0.07 0.11 -0.06 0.03 -0.04 0.02 19 1 0.01 0.00 0.00 0.10 0.01 -0.02 -0.07 -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 -- 3065.4883 3076.7766 3096.3032 Red. masses -- 1.0369 1.1008 1.1030 Frc consts -- 5.7409 6.1396 6.2304 IR Inten -- 9.8347 5.1297 2.4479 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 -0.14 0.01 0.00 -0.03 0.01 0.00 -0.03 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 0.04 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 4 1 -0.11 -0.03 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.05 -0.06 -0.01 -0.03 -0.03 7 1 0.00 0.02 0.00 0.14 0.57 0.11 0.09 0.36 0.07 8 1 0.00 0.00 -0.04 -0.04 0.06 0.57 -0.02 0.04 0.32 9 6 0.00 0.01 0.00 0.01 0.04 0.03 -0.01 -0.04 -0.04 10 1 -0.03 -0.11 -0.01 -0.13 -0.42 -0.05 0.13 0.44 0.05 11 1 0.00 0.01 0.06 0.00 -0.05 -0.27 0.01 0.07 0.39 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.04 13 1 0.00 0.01 0.00 0.04 0.11 0.01 -0.13 -0.40 -0.04 14 1 0.00 0.00 0.00 0.00 0.03 0.12 0.00 -0.09 -0.43 15 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.03 -0.02 0.03 16 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.21 0.56 0.25 -0.01 -0.03 -0.01 0.01 0.03 0.01 18 1 0.26 -0.40 0.22 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.47 -0.05 0.08 0.01 0.00 0.00 -0.03 0.00 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 52 53 54 A A A Frequencies -- 3117.6255 3124.3996 3136.0404 Red. masses -- 1.1036 1.1014 1.1025 Frc consts -- 6.3200 6.3345 6.3881 IR Inten -- 54.8325 32.3205 18.6965 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.03 0.00 0.00 -0.01 -0.12 0.00 0.64 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 3 1 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.14 0.66 0.24 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.15 0.03 0.00 0.02 0.00 0.01 0.04 0.01 8 1 -0.01 0.01 0.13 0.00 0.00 0.03 0.00 0.00 0.04 9 6 -0.01 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.13 0.43 0.05 -0.01 -0.02 0.00 0.01 0.02 0.00 11 1 0.00 0.07 0.37 0.00 0.02 0.13 0.00 0.01 0.03 12 6 0.00 -0.06 -0.04 -0.04 0.05 -0.07 0.00 0.00 0.00 13 1 0.18 0.54 0.06 -0.08 -0.20 -0.04 0.00 0.01 0.00 14 1 -0.01 0.10 0.48 -0.01 0.11 0.43 0.00 0.00 0.02 15 1 -0.11 0.09 -0.09 0.56 -0.51 0.40 0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 17 1 0.01 0.03 0.01 0.01 0.02 0.01 -0.05 -0.12 -0.05 18 1 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.06 -0.09 0.06 19 1 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.09 -0.01 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 55 56 57 A A A Frequencies -- 3142.2019 3148.6618 3156.0485 Red. masses -- 1.1013 1.1027 1.1028 Frc consts -- 6.4067 6.4409 6.4719 IR Inten -- 12.1019 10.5774 15.2087 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.21 0.05 -0.01 -0.35 0.01 0.00 -0.06 2 6 0.02 0.00 -0.02 -0.07 -0.04 0.03 -0.01 -0.01 0.01 3 1 0.02 0.08 0.03 0.05 0.31 0.12 0.01 0.06 0.02 4 1 -0.17 -0.04 0.03 0.79 0.18 -0.14 0.15 0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 1 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.01 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 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.08 0.00 0.01 -0.02 0.00 -0.09 0.02 -0.01 17 1 0.22 0.59 0.27 0.05 0.12 0.05 0.02 0.10 0.04 18 1 -0.28 0.40 -0.24 -0.11 0.17 -0.10 0.28 -0.44 0.25 19 1 0.35 0.02 -0.07 -0.07 -0.01 0.01 0.76 0.08 -0.15 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 -- 554.786871534.837131645.01316 X 0.99924 -0.03817 -0.00731 Y 0.03746 0.99601 -0.08100 Z 0.01037 0.08067 0.99669 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15612 0.05643 0.05265 Rotational constants (GHZ): 3.25304 1.17585 1.09710 Zero-point vibrational energy 486721.8 (Joules/Mol) 116.32930 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 113.03 137.36 154.99 267.99 312.19 (Kelvin) 353.40 359.50 403.04 474.76 499.06 545.01 611.53 683.02 869.75 1065.21 1094.18 1215.46 1269.24 1342.93 1372.48 1421.27 1462.48 1534.60 1577.79 1614.26 1729.13 1763.08 1836.78 1846.97 1893.60 1932.60 1952.64 2024.98 2037.00 2047.62 2054.15 2122.86 2138.92 2152.14 2161.88 2162.33 2167.66 2180.80 2188.82 4374.74 4378.17 4398.71 4400.97 4410.55 4426.79 4454.88 4485.56 4495.31 4512.06 4520.92 4530.22 4540.84 Zero-point correction= 0.185383 (Hartree/Particle) Thermal correction to Energy= 0.195468 Thermal correction to Enthalpy= 0.196412 Thermal correction to Gibbs Free Energy= 0.150000 Sum of electronic and zero-point Energies= -386.638694 Sum of electronic and thermal Energies= -386.628608 Sum of electronic and thermal Enthalpies= -386.627664 Sum of electronic and thermal Free Energies= -386.674077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.658 36.359 97.684 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.728 Vibrational 120.881 30.398 27.389 Vibration 1 0.600 1.964 3.927 Vibration 2 0.603 1.952 3.545 Vibration 3 0.606 1.943 3.310 Vibration 4 0.632 1.859 2.265 Vibration 5 0.646 1.815 1.984 Vibration 6 0.660 1.770 1.762 Vibration 7 0.663 1.763 1.732 Vibration 8 0.680 1.710 1.533 Vibration 9 0.713 1.616 1.260 Vibration 10 0.725 1.582 1.180 Vibration 11 0.749 1.515 1.044 Vibration 12 0.787 1.416 0.875 Vibration 13 0.831 1.306 0.724 Vibration 14 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.101180D-68 -68.994903 -158.866636 Total V=0 0.188348D+17 16.274961 37.474482 Vib (Bot) 0.239772D-82 -82.620202 -190.240046 Vib (Bot) 1 0.262209D+01 0.418647 0.963971 Vib (Bot) 2 0.215152D+01 0.332746 0.766177 Vib (Bot) 3 0.190221D+01 0.279259 0.643018 Vib (Bot) 4 0.107594D+01 0.031788 0.073194 Vib (Bot) 5 0.912751D+00 -0.039648 -0.091292 Vib (Bot) 6 0.796217D+00 -0.098969 -0.227884 Vib (Bot) 7 0.781154D+00 -0.107263 -0.246982 Vib (Bot) 8 0.686298D+00 -0.163487 -0.376443 Vib (Bot) 9 0.566259D+00 -0.246985 -0.568703 Vib (Bot) 10 0.532988D+00 -0.273283 -0.629256 Vib (Bot) 11 0.477707D+00 -0.320839 -0.738759 Vib (Bot) 12 0.411522D+00 -0.385607 -0.887893 Vib (Bot) 13 0.353896D+00 -0.451124 -1.038752 Vib (Bot) 14 0.245865D+00 -0.609304 -1.402974 Vib (V=0) 0.446336D+03 2.649662 6.101072 Vib (V=0) 1 0.316933D+01 0.500968 1.153522 Vib (V=0) 2 0.270886D+01 0.432786 0.996528 Vib (V=0) 3 0.246683D+01 0.392139 0.902933 Vib (V=0) 4 0.168644D+01 0.226971 0.522621 Vib (V=0) 5 0.154073D+01 0.187726 0.432255 Vib (V=0) 6 0.144019D+01 0.158420 0.364776 Vib (V=0) 7 0.142747D+01 0.154567 0.355904 Vib (V=0) 8 0.134912D+01 0.130051 0.299453 Vib (V=0) 9 0.125541D+01 0.098787 0.227465 Vib (V=0) 10 0.123081D+01 0.090189 0.207669 Vib (V=0) 11 0.119152D+01 0.076102 0.175232 Vib (V=0) 12 0.114757D+01 0.059780 0.137649 Vib (V=0) 13 0.111257D+01 0.046327 0.106673 Vib (V=0) 14 0.105718D+01 0.024149 0.055605 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.423668D+06 5.627025 12.956705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000535 -0.000000110 0.000006077 2 6 -0.000000588 -0.000006027 -0.000006796 3 1 -0.000000471 -0.000002728 0.000000462 4 1 0.000000829 0.000001067 -0.000001060 5 6 -0.000012339 -0.000010065 0.000001239 6 6 0.000007619 -0.000001187 0.000000187 7 1 0.000001042 0.000000901 -0.000001789 8 1 -0.000000708 -0.000000429 0.000004576 9 6 -0.000003091 0.000000856 0.000003064 10 1 0.000000184 -0.000000508 0.000000230 11 1 -0.000000651 -0.000000383 -0.000003915 12 6 0.000004952 0.000001182 -0.000003283 13 1 -0.000001617 -0.000003090 0.000000707 14 1 0.000001992 0.000000796 0.000001552 15 1 -0.000004446 0.000002427 -0.000002540 16 6 -0.000003685 -0.000001088 0.000002848 17 1 0.000001111 -0.000001617 -0.000000316 18 1 -0.000005647 0.000004328 -0.000003965 19 1 0.000002268 0.000001608 0.000003659 20 8 0.000013424 0.000007747 -0.000002483 21 8 -0.000000711 0.000006321 0.000001545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013424 RMS 0.000003984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015994 RMS 0.000003267 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 --- 0.00176 0.00202 0.00261 0.00304 0.00356 Eigenvalues --- 0.00640 0.03331 0.03611 0.03769 0.03839 Eigenvalues --- 0.03980 0.04397 0.04479 0.04519 0.04568 Eigenvalues --- 0.04579 0.04637 0.06716 0.07091 0.07377 Eigenvalues --- 0.07698 0.09989 0.12230 0.12238 0.12419 Eigenvalues --- 0.12589 0.13182 0.13693 0.13888 0.14585 Eigenvalues --- 0.14771 0.16044 0.17835 0.18160 0.20066 Eigenvalues --- 0.21837 0.23340 0.28139 0.28888 0.29925 Eigenvalues --- 0.31413 0.33013 0.33118 0.33389 0.33623 Eigenvalues --- 0.33720 0.33902 0.34127 0.34219 0.34274 Eigenvalues --- 0.34360 0.34686 0.34772 0.34979 0.35068 Eigenvalues --- 0.36189 0.53432 Angle between quadratic step and forces= 77.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022743 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00001 0.00000 -0.00002 -0.00002 2.05937 R2 2.05937 0.00000 0.00000 0.00000 0.00000 2.05936 R3 2.05677 0.00000 0.00000 0.00000 0.00000 2.05676 R4 2.87097 0.00000 0.00000 -0.00001 -0.00001 2.87096 R5 2.88380 0.00001 0.00000 0.00003 0.00003 2.88383 R6 2.86968 0.00000 0.00000 0.00002 0.00002 2.86970 R7 2.79880 -0.00002 0.00000 -0.00008 -0.00008 2.79872 R8 2.06587 0.00000 0.00000 0.00000 0.00000 2.06587 R9 2.06637 0.00000 0.00000 -0.00001 -0.00001 2.06636 R10 2.88212 0.00000 0.00000 -0.00002 -0.00002 2.88210 R11 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R12 2.06274 0.00000 0.00000 -0.00001 -0.00001 2.06273 R13 2.87849 0.00000 0.00000 0.00001 0.00001 2.87850 R14 2.06291 0.00000 0.00000 -0.00001 -0.00001 2.06290 R15 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R16 2.05905 -0.00001 0.00000 -0.00002 -0.00002 2.05904 R17 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R18 2.05666 -0.00001 0.00000 -0.00002 -0.00002 2.05665 R19 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05549 R20 2.45169 0.00000 0.00000 0.00001 0.00001 2.45170 A1 1.89454 0.00000 0.00000 0.00000 0.00000 1.89454 A2 1.90129 0.00000 0.00000 0.00002 0.00002 1.90131 A3 1.93416 0.00000 0.00000 0.00000 0.00000 1.93416 A4 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A5 1.91255 0.00000 0.00000 -0.00002 -0.00002 1.91254 A6 1.92501 0.00000 0.00000 0.00001 0.00001 1.92502 A7 1.94006 0.00000 0.00000 -0.00002 -0.00002 1.94004 A8 1.95080 0.00000 0.00000 0.00001 0.00001 1.95081 A9 1.88022 0.00000 0.00000 0.00000 0.00000 1.88022 A10 1.98562 0.00000 0.00000 -0.00002 -0.00002 1.98560 A11 1.80186 0.00000 0.00000 -0.00002 -0.00002 1.80184 A12 1.89589 0.00000 0.00000 0.00005 0.00005 1.89594 A13 1.87354 0.00000 0.00000 0.00002 0.00002 1.87356 A14 1.87841 0.00000 0.00000 -0.00003 -0.00003 1.87838 A15 2.02987 0.00001 0.00000 0.00001 0.00001 2.02988 A16 1.85487 0.00000 0.00000 0.00000 0.00000 1.85487 A17 1.91134 0.00000 0.00000 0.00003 0.00003 1.91137 A18 1.90778 0.00000 0.00000 -0.00003 -0.00003 1.90775 A19 1.91136 0.00000 0.00000 0.00000 0.00000 1.91136 A20 1.91711 0.00000 0.00000 0.00001 0.00001 1.91712 A21 1.95046 0.00000 0.00000 -0.00002 -0.00002 1.95044 A22 1.86178 0.00000 0.00000 0.00000 0.00000 1.86178 A23 1.91465 0.00000 0.00000 0.00000 0.00000 1.91465 A24 1.90636 0.00000 0.00000 0.00001 0.00001 1.90637 A25 1.93887 0.00000 0.00000 -0.00001 -0.00001 1.93886 A26 1.93727 0.00000 0.00000 0.00002 0.00002 1.93729 A27 1.94230 0.00000 0.00000 -0.00001 -0.00001 1.94229 A28 1.87890 0.00000 0.00000 0.00000 0.00000 1.87891 A29 1.88176 0.00000 0.00000 0.00001 0.00001 1.88177 A30 1.88210 0.00000 0.00000 -0.00001 -0.00001 1.88209 A31 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A32 1.94223 0.00000 0.00000 -0.00003 -0.00003 1.94220 A33 1.92670 0.00001 0.00000 0.00008 0.00008 1.92678 A34 1.89455 0.00000 0.00000 -0.00001 -0.00001 1.89454 A35 1.89766 0.00000 0.00000 0.00000 0.00000 1.89765 A36 1.89416 0.00000 0.00000 -0.00002 -0.00002 1.89414 A37 1.97928 -0.00002 0.00000 -0.00005 -0.00005 1.97923 D1 0.90328 0.00000 0.00000 -0.00020 -0.00020 0.90309 D2 -3.14044 0.00000 0.00000 -0.00022 -0.00022 -3.14067 D3 -1.05896 0.00000 0.00000 -0.00016 -0.00016 -1.05913 D4 -1.18706 0.00000 0.00000 -0.00019 -0.00019 -1.18725 D5 1.05240 0.00000 0.00000 -0.00022 -0.00022 1.05218 D6 3.13388 0.00000 0.00000 -0.00016 -0.00016 3.13372 D7 3.01017 0.00000 0.00000 -0.00017 -0.00017 3.01000 D8 -1.03356 0.00000 0.00000 -0.00020 -0.00020 -1.03376 D9 1.04792 0.00000 0.00000 -0.00014 -0.00014 1.04778 D10 0.95851 0.00000 0.00000 0.00015 0.00015 0.95866 D11 -1.03180 0.00000 0.00000 0.00016 0.00016 -1.03165 D12 3.10536 0.00000 0.00000 0.00021 0.00021 3.10557 D13 -1.26208 0.00000 0.00000 0.00016 0.00016 -1.26192 D14 3.03079 0.00000 0.00000 0.00017 0.00017 3.03096 D15 0.88477 0.00000 0.00000 0.00022 0.00022 0.88499 D16 2.96991 0.00000 0.00000 0.00013 0.00013 2.97004 D17 0.97960 0.00000 0.00000 0.00014 0.00014 0.97973 D18 -1.16643 0.00000 0.00000 0.00019 0.00019 -1.16624 D19 -1.19824 0.00000 0.00000 -0.00051 -0.00051 -1.19875 D20 2.99263 0.00000 0.00000 -0.00047 -0.00047 2.99217 D21 0.88827 0.00000 0.00000 -0.00048 -0.00048 0.88780 D22 1.01676 0.00000 0.00000 -0.00054 -0.00054 1.01622 D23 -1.07555 0.00000 0.00000 -0.00049 -0.00049 -1.07605 D24 3.10327 0.00000 0.00000 -0.00050 -0.00050 3.10277 D25 3.01275 0.00000 0.00000 -0.00054 -0.00054 3.01220 D26 0.92044 0.00000 0.00000 -0.00050 -0.00050 0.91994 D27 -1.18392 0.00000 0.00000 -0.00051 -0.00051 -1.18443 D28 -1.12175 0.00000 0.00000 0.00000 0.00000 -1.12175 D29 3.10760 0.00000 0.00000 0.00003 0.00003 3.10762 D30 0.99437 0.00000 0.00000 0.00003 0.00003 0.99441 D31 0.91047 0.00000 0.00000 0.00008 0.00008 0.91055 D32 -1.12874 0.00000 0.00000 0.00008 0.00008 -1.12866 D33 3.03573 0.00000 0.00000 0.00007 0.00007 3.03580 D34 3.03750 0.00000 0.00000 0.00014 0.00014 3.03764 D35 0.99829 0.00000 0.00000 0.00014 0.00014 0.99843 D36 -1.12043 0.00000 0.00000 0.00013 0.00013 -1.12030 D37 -1.22017 0.00000 0.00000 0.00014 0.00014 -1.22003 D38 3.02381 0.00000 0.00000 0.00013 0.00013 3.02394 D39 0.90509 0.00000 0.00000 0.00012 0.00012 0.90521 D40 1.02895 0.00000 0.00000 0.00017 0.00017 1.02912 D41 -1.06101 0.00000 0.00000 0.00016 0.00016 -1.06086 D42 3.12589 0.00000 0.00000 0.00016 0.00016 3.12605 D43 -3.13087 0.00000 0.00000 0.00015 0.00015 -3.13072 D44 1.06235 0.00000 0.00000 0.00014 0.00014 1.06249 D45 -1.03393 0.00000 0.00000 0.00015 0.00015 -1.03379 D46 -1.09598 0.00000 0.00000 0.00016 0.00016 -1.09582 D47 3.09724 0.00000 0.00000 0.00015 0.00015 3.09739 D48 1.00096 0.00000 0.00000 0.00015 0.00015 1.00112 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-6.516098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5193 -DE/DX = 0.0 ! ! R5 R(5,6) 1.526 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5186 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4811 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5252 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5232 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0916 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0911 -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) 1.0883 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0877 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.549 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.936 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.819 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6097 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5812 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.295 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.157 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.7726 -DE/DX = 0.0 ! ! A9 A(2,5,20) 107.7288 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.7677 -DE/DX = 0.0 ! ! A11 A(6,5,20) 103.2387 -DE/DX = 0.0 ! ! A12 A(16,5,20) 108.6267 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.346 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6247 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.3031 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2764 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5117 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3075 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.5131 -DE/DX = 0.0 ! ! A20 A(6,9,11) 109.8424 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.7533 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6723 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7012 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2263 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.089 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9973 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2858 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6532 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.817 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8362 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3049 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.2817 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.3918 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.5498 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.7278 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5271 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.4042 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 51.7544 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -179.9342 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -60.6741 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -68.0134 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 60.2979 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 179.5581 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.4701 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -59.2186 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 60.0416 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 54.9185 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -59.1179 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.924 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -72.312 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 173.6516 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 50.6935 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 170.1631 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 56.1267 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -66.8314 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -68.6542 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 171.4652 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 50.8944 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 58.256 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -61.6246 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.8045 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 172.6177 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 52.7371 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -67.8337 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -64.2715 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 178.0521 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 56.9735 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 52.1661 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -64.6719 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 173.9343 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 174.036 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 57.198 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -64.1958 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -69.9105 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 173.2515 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 51.8577 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 58.9546 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -60.7915 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 179.1003 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -179.3856 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 60.8683 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -59.2399 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -62.7949 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.459 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 4 days 15 hours 37 minutes 8.0 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 01:25:57 2018.